Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/ros/g16/l1.exe "/home/ros/tmp/Gau-1830967.inp" -scrdir="/home/ros/tmp/" Entering Link 1 = /home/ros/g16/l1.exe PID= 1830970. 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 6.683 -4.198 2.025 C 7.394 -3.555 3.224 O 6.272 -5.512 2.402 N 2.597 -0.42 -0.142 C 3.883 -0.942 -0.145 C 4.26 -1.972 0.761 N 3.49 -2.615 1.756 C 4.279 -3.469 2.302 N 5.542 -3.408 1.698 C 5.47 -2.456 0.744 N 6.434 -2.007 -0.133 C 6.107 -1.079 -0.955 N 4.771 -0.522 -0.961 H 7.376 -4.228 1.173 H 8.275 -4.157 3.492 H 7.711 -2.537 2.957 C 2.241 0.601 -1.074 H 1.922 -0.763 0.501 H 4.015 -4.124 3.093 H 6.828 -0.714 -1.642 H 6.705 -3.513 4.079 H 7.068 -6.046 2.647 C 0.746 0.945 -0.913 C 0.322 2.038 -1.92 C 1.074 3.319 -1.706 C 0.897 4.332 -2.55 P 1.698 5.728 -2.338 H 2.867 1.484 -0.89 H 2.442 0.243 -2.094 H 0.153 0.039 -1.098 H 0.561 1.3 0.11 H 0.484 1.698 -2.953 H -0.751 2.249 -1.811 H 1.74 3.419 -0.887 H 0.228 4.226 -3.366 O 0.674 6.88 -2.179 O 2.546 6.015 -3.601 O 2.614 5.654 -1.088 H 2.064 5.499 -0.28 H 3.023 6.874 -3.489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 estimate D2E/DX2 ! ! R2 R(1,3) 1.4275 estimate D2E/DX2 ! ! R3 R(1,9) 1.4258 estimate D2E/DX2 ! ! R4 R(1,14) 1.0987 estimate D2E/DX2 ! ! R5 R(2,15) 1.1002 estimate D2E/DX2 ! ! R6 R(2,16) 1.0991 estimate D2E/DX2 ! ! R7 R(2,21) 1.0989 estimate D2E/DX2 ! ! R8 R(3,22) 0.9893 estimate D2E/DX2 ! ! R9 R(4,5) 1.3879 estimate D2E/DX2 ! ! R10 R(4,17) 1.4275 estimate D2E/DX2 ! ! R11 R(4,18) 0.9933 estimate D2E/DX2 ! ! R12 R(5,6) 1.4226 estimate D2E/DX2 ! ! R13 R(5,13) 1.277 estimate D2E/DX2 ! ! R14 R(6,7) 1.4129 estimate D2E/DX2 ! ! R15 R(6,10) 1.3033 estimate D2E/DX2 ! ! R16 R(7,8) 1.2845 estimate D2E/DX2 ! ! R17 R(8,9) 1.4013 estimate D2E/DX2 ! ! R18 R(8,19) 1.0604 estimate D2E/DX2 ! ! R19 R(9,10) 1.3497 estimate D2E/DX2 ! ! R20 R(10,11) 1.3784 estimate D2E/DX2 ! ! R21 R(11,12) 1.2821 estimate D2E/DX2 ! ! R22 R(12,13) 1.4475 estimate D2E/DX2 ! ! R23 R(12,20) 1.0607 estimate D2E/DX2 ! ! R24 R(17,23) 1.5425 estimate D2E/DX2 ! ! R25 R(17,28) 1.0979 estimate D2E/DX2 ! ! R26 R(17,29) 1.0995 estimate D2E/DX2 ! ! R27 R(23,24) 1.5455 estimate D2E/DX2 ! ! R28 R(23,30) 1.0985 estimate D2E/DX2 ! ! R29 R(23,31) 1.0985 estimate D2E/DX2 ! ! R30 R(24,25) 1.5008 estimate D2E/DX2 ! ! R31 R(24,32) 1.0995 estimate D2E/DX2 ! ! R32 R(24,33) 1.099 estimate D2E/DX2 ! ! R33 R(25,26) 1.3304 estimate D2E/DX2 ! ! R34 R(25,34) 1.0603 estimate D2E/DX2 ! ! R35 R(26,27) 1.6234 estimate D2E/DX2 ! ! R36 R(26,35) 1.0605 estimate D2E/DX2 ! ! R37 R(27,36) 1.5495 estimate D2E/DX2 ! ! R38 R(27,37) 1.5481 estimate D2E/DX2 ! ! R39 R(27,38) 1.5515 estimate D2E/DX2 ! ! R40 R(37,40) 0.9889 estimate D2E/DX2 ! ! R41 R(38,39) 0.9896 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.2186 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.5234 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.9649 estimate D2E/DX2 ! ! A4 A(3,1,9) 109.8887 estimate D2E/DX2 ! ! A5 A(3,1,14) 111.1794 estimate D2E/DX2 ! ! A6 A(9,1,14) 110.0017 estimate D2E/DX2 ! ! A7 A(1,2,15) 109.3875 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.3774 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.4704 estimate D2E/DX2 ! ! A10 A(15,2,16) 109.5734 estimate D2E/DX2 ! ! A11 A(15,2,21) 109.4798 estimate D2E/DX2 ! ! A12 A(16,2,21) 109.5387 estimate D2E/DX2 ! ! A13 A(1,3,22) 109.305 estimate D2E/DX2 ! ! A14 A(5,4,17) 119.9116 estimate D2E/DX2 ! ! A15 A(5,4,18) 120.0769 estimate D2E/DX2 ! ! A16 A(17,4,18) 120.0082 estimate D2E/DX2 ! ! A17 A(4,5,6) 121.096 estimate D2E/DX2 ! ! A18 A(4,5,13) 121.4659 estimate D2E/DX2 ! ! A19 A(6,5,13) 117.4377 estimate D2E/DX2 ! ! A20 A(5,6,7) 129.3121 estimate D2E/DX2 ! ! A21 A(5,6,10) 120.437 estimate D2E/DX2 ! ! A22 A(7,6,10) 110.2509 estimate D2E/DX2 ! ! A23 A(6,7,8) 105.495 estimate D2E/DX2 ! ! A24 A(7,8,9) 109.9658 estimate D2E/DX2 ! ! A25 A(7,8,19) 125.0881 estimate D2E/DX2 ! ! A26 A(9,8,19) 124.9461 estimate D2E/DX2 ! ! A27 A(1,9,8) 126.7474 estimate D2E/DX2 ! ! A28 A(1,9,10) 126.557 estimate D2E/DX2 ! ! A29 A(8,9,10) 106.6956 estimate D2E/DX2 ! ! A30 A(6,10,9) 107.5927 estimate D2E/DX2 ! ! A31 A(6,10,11) 122.4533 estimate D2E/DX2 ! ! A32 A(9,10,11) 129.954 estimate D2E/DX2 ! ! A33 A(10,11,12) 117.7306 estimate D2E/DX2 ! ! A34 A(11,12,13) 121.1039 estimate D2E/DX2 ! ! A35 A(11,12,20) 119.4042 estimate D2E/DX2 ! ! A36 A(13,12,20) 119.4919 estimate D2E/DX2 ! ! A37 A(5,13,12) 120.8375 estimate D2E/DX2 ! ! A38 A(4,17,23) 109.4551 estimate D2E/DX2 ! ! A39 A(4,17,28) 108.8817 estimate D2E/DX2 ! ! A40 A(4,17,29) 109.0987 estimate D2E/DX2 ! ! A41 A(23,17,28) 110.8402 estimate D2E/DX2 ! ! A42 A(23,17,29) 110.2805 estimate D2E/DX2 ! ! A43 A(28,17,29) 108.246 estimate D2E/DX2 ! ! A44 A(17,23,24) 110.8312 estimate D2E/DX2 ! ! A45 A(17,23,30) 108.7653 estimate D2E/DX2 ! ! A46 A(17,23,31) 109.42 estimate D2E/DX2 ! ! A47 A(24,23,30) 108.9933 estimate D2E/DX2 ! ! A48 A(24,23,31) 109.3921 estimate D2E/DX2 ! ! A49 A(30,23,31) 109.4174 estimate D2E/DX2 ! ! A50 A(23,24,25) 111.9184 estimate D2E/DX2 ! ! A51 A(23,24,32) 110.6739 estimate D2E/DX2 ! ! A52 A(23,24,33) 109.8177 estimate D2E/DX2 ! ! A53 A(25,24,32) 108.9103 estimate D2E/DX2 ! ! A54 A(25,24,33) 108.1324 estimate D2E/DX2 ! ! A55 A(32,24,33) 107.2422 estimate D2E/DX2 ! ! A56 A(24,25,26) 119.5262 estimate D2E/DX2 ! ! A57 A(24,25,34) 120.3559 estimate D2E/DX2 ! ! A58 A(26,25,34) 120.1177 estimate D2E/DX2 ! ! A59 A(25,26,27) 120.4178 estimate D2E/DX2 ! ! A60 A(25,26,35) 119.7341 estimate D2E/DX2 ! ! A61 A(27,26,35) 119.848 estimate D2E/DX2 ! ! A62 A(26,27,36) 109.0658 estimate D2E/DX2 ! ! A63 A(26,27,37) 108.8539 estimate D2E/DX2 ! ! A64 A(26,27,38) 110.8252 estimate D2E/DX2 ! ! A65 A(36,27,37) 107.9316 estimate D2E/DX2 ! ! A66 A(36,27,38) 110.0575 estimate D2E/DX2 ! ! A67 A(37,27,38) 110.0443 estimate D2E/DX2 ! ! A68 A(27,37,40) 109.4417 estimate D2E/DX2 ! ! A69 A(27,38,39) 109.7039 estimate D2E/DX2 ! ! D1 D(3,1,2,15) 60.4977 estimate D2E/DX2 ! ! D2 D(3,1,2,16) -179.4857 estimate D2E/DX2 ! ! D3 D(3,1,2,21) -59.461 estimate D2E/DX2 ! ! D4 D(9,1,2,15) 179.7066 estimate D2E/DX2 ! ! D5 D(9,1,2,16) -60.2768 estimate D2E/DX2 ! ! D6 D(9,1,2,21) 59.7478 estimate D2E/DX2 ! ! D7 D(14,1,2,15) -60.5195 estimate D2E/DX2 ! ! D8 D(14,1,2,16) 59.4971 estimate D2E/DX2 ! ! D9 D(14,1,2,21) 179.5218 estimate D2E/DX2 ! ! D10 D(2,1,3,22) -60.3602 estimate D2E/DX2 ! ! D11 D(9,1,3,22) -178.703 estimate D2E/DX2 ! ! D12 D(14,1,3,22) 59.2736 estimate D2E/DX2 ! ! D13 D(2,1,9,8) -83.1174 estimate D2E/DX2 ! ! D14 D(2,1,9,10) 96.9463 estimate D2E/DX2 ! ! D15 D(3,1,9,8) 35.0371 estimate D2E/DX2 ! ! D16 D(3,1,9,10) -144.8992 estimate D2E/DX2 ! ! D17 D(14,1,9,8) 157.7583 estimate D2E/DX2 ! ! D18 D(14,1,9,10) -22.1779 estimate D2E/DX2 ! ! D19 D(17,4,5,6) -179.1832 estimate D2E/DX2 ! ! D20 D(17,4,5,13) 0.5759 estimate D2E/DX2 ! ! D21 D(18,4,5,6) 0.1509 estimate D2E/DX2 ! ! D22 D(18,4,5,13) 179.9101 estimate D2E/DX2 ! ! D23 D(5,4,17,23) 176.8384 estimate D2E/DX2 ! ! D24 D(5,4,17,28) -61.8578 estimate D2E/DX2 ! ! D25 D(5,4,17,29) 56.086 estimate D2E/DX2 ! ! D26 D(18,4,17,23) -2.4963 estimate D2E/DX2 ! ! D27 D(18,4,17,28) 118.8076 estimate D2E/DX2 ! ! D28 D(18,4,17,29) -123.2487 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.1771 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.7693 estimate D2E/DX2 ! ! D31 D(13,5,6,7) -179.9456 estimate D2E/DX2 ! ! D32 D(13,5,6,10) 0.0008 estimate D2E/DX2 ! ! D33 D(4,5,13,12) -179.8097 estimate D2E/DX2 ! ! D34 D(6,5,13,12) -0.0421 estimate D2E/DX2 ! ! D35 D(5,6,7,8) 179.9477 estimate D2E/DX2 ! ! D36 D(10,6,7,8) -0.0031 estimate D2E/DX2 ! ! D37 D(5,6,10,9) -179.9439 estimate D2E/DX2 ! ! D38 D(5,6,10,11) 0.0529 estimate D2E/DX2 ! ! D39 D(7,6,10,9) 0.0119 estimate D2E/DX2 ! ! D40 D(7,6,10,11) -179.9913 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -0.0068 estimate D2E/DX2 ! ! D42 D(6,7,8,19) 179.992 estimate D2E/DX2 ! ! D43 D(7,8,9,1) -179.9325 estimate D2E/DX2 ! ! D44 D(7,8,9,10) 0.0141 estimate D2E/DX2 ! ! D45 D(19,8,9,1) 0.0687 estimate D2E/DX2 ! ! D46 D(19,8,9,10) -179.9847 estimate D2E/DX2 ! ! D47 D(1,9,10,6) 179.9312 estimate D2E/DX2 ! ! D48 D(1,9,10,11) -0.0653 estimate D2E/DX2 ! ! D49 D(8,9,10,6) -0.0155 estimate D2E/DX2 ! ! D50 D(8,9,10,11) 179.988 estimate D2E/DX2 ! ! D51 D(6,10,11,12) -0.0616 estimate D2E/DX2 ! ! D52 D(9,10,11,12) 179.9344 estimate D2E/DX2 ! ! D53 D(10,11,12,13) 0.0188 estimate D2E/DX2 ! ! D54 D(10,11,12,20) -179.9658 estimate D2E/DX2 ! ! D55 D(11,12,13,5) 0.0333 estimate D2E/DX2 ! ! D56 D(20,12,13,5) -179.9822 estimate D2E/DX2 ! ! D57 D(4,17,23,24) -179.3537 estimate D2E/DX2 ! ! D58 D(4,17,23,30) -59.5493 estimate D2E/DX2 ! ! D59 D(4,17,23,31) 59.9275 estimate D2E/DX2 ! ! D60 D(28,17,23,24) 60.5336 estimate D2E/DX2 ! ! D61 D(28,17,23,30) -179.662 estimate D2E/DX2 ! ! D62 D(28,17,23,31) -60.1852 estimate D2E/DX2 ! ! D63 D(29,17,23,24) -59.3224 estimate D2E/DX2 ! ! D64 D(29,17,23,30) 60.482 estimate D2E/DX2 ! ! D65 D(29,17,23,31) 179.9588 estimate D2E/DX2 ! ! D66 D(17,23,24,25) -61.5432 estimate D2E/DX2 ! ! D67 D(17,23,24,32) 60.1397 estimate D2E/DX2 ! ! D68 D(17,23,24,33) 178.352 estimate D2E/DX2 ! ! D69 D(30,23,24,25) 178.7889 estimate D2E/DX2 ! ! D70 D(30,23,24,32) -59.5283 estimate D2E/DX2 ! ! D71 D(30,23,24,33) 58.6841 estimate D2E/DX2 ! ! D72 D(31,23,24,25) 59.1921 estimate D2E/DX2 ! ! D73 D(31,23,24,32) -179.1251 estimate D2E/DX2 ! ! D74 D(31,23,24,33) -60.9127 estimate D2E/DX2 ! ! D75 D(23,24,25,26) 175.228 estimate D2E/DX2 ! ! D76 D(23,24,25,34) -4.9465 estimate D2E/DX2 ! ! D77 D(32,24,25,26) 52.5368 estimate D2E/DX2 ! ! D78 D(32,24,25,34) -127.6377 estimate D2E/DX2 ! ! D79 D(33,24,25,26) -63.6872 estimate D2E/DX2 ! ! D80 D(33,24,25,34) 116.1383 estimate D2E/DX2 ! ! D81 D(24,25,26,27) 179.928 estimate D2E/DX2 ! ! D82 D(24,25,26,35) -0.056 estimate D2E/DX2 ! ! D83 D(34,25,26,27) 0.1021 estimate D2E/DX2 ! ! D84 D(34,25,26,35) -179.8819 estimate D2E/DX2 ! ! D85 D(25,26,27,36) -121.3097 estimate D2E/DX2 ! ! D86 D(25,26,27,37) 121.1586 estimate D2E/DX2 ! ! D87 D(25,26,27,38) 0.0019 estimate D2E/DX2 ! ! D88 D(35,26,27,36) 58.6742 estimate D2E/DX2 ! ! D89 D(35,26,27,37) -58.8574 estimate D2E/DX2 ! ! D90 D(35,26,27,38) 179.9858 estimate D2E/DX2 ! ! D91 D(26,27,37,40) 178.797 estimate D2E/DX2 ! ! D92 D(36,27,37,40) 60.5484 estimate D2E/DX2 ! ! D93 D(38,27,37,40) -59.5695 estimate D2E/DX2 ! ! D94 D(26,27,38,39) -61.3313 estimate D2E/DX2 ! ! D95 D(36,27,38,39) 59.3943 estimate D2E/DX2 ! ! D96 D(37,27,38,39) 178.217 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= 216 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.683000 -4.198000 2.025000 2 6 0 7.394000 -3.555000 3.224000 3 8 0 6.272000 -5.512000 2.402000 4 7 0 2.597000 -0.420000 -0.142000 5 6 0 3.883000 -0.942000 -0.145000 6 6 0 4.260000 -1.972000 0.761000 7 7 0 3.490000 -2.615000 1.756000 8 6 0 4.279000 -3.469000 2.302000 9 7 0 5.542000 -3.408000 1.698000 10 6 0 5.470000 -2.456000 0.744000 11 7 0 6.434000 -2.007000 -0.133000 12 6 0 6.107000 -1.079000 -0.955000 13 7 0 4.771000 -0.522000 -0.961000 14 1 0 7.376000 -4.228000 1.173000 15 1 0 8.275000 -4.157000 3.492000 16 1 0 7.711000 -2.537000 2.957000 17 6 0 2.241000 0.601000 -1.074000 18 1 0 1.922000 -0.763000 0.501000 19 1 0 4.015000 -4.124000 3.093000 20 1 0 6.828000 -0.714000 -1.642000 21 1 0 6.705000 -3.513000 4.079000 22 1 0 7.068000 -6.046000 2.647000 23 6 0 0.746000 0.945000 -0.913000 24 6 0 0.322000 2.038000 -1.920000 25 6 0 1.074000 3.319000 -1.706000 26 6 0 0.897000 4.332000 -2.550000 27 15 0 1.698000 5.728000 -2.338000 28 1 0 2.867000 1.484000 -0.890000 29 1 0 2.442000 0.243000 -2.094000 30 1 0 0.153000 0.039000 -1.098000 31 1 0 0.561000 1.300000 0.110000 32 1 0 0.484000 1.698000 -2.953000 33 1 0 -0.751000 2.249000 -1.811000 34 1 0 1.740000 3.419000 -0.887000 35 1 0 0.228000 4.226000 -3.366000 36 8 0 0.674000 6.880000 -2.179000 37 8 0 2.546000 6.015000 -3.601000 38 8 0 2.614000 5.654000 -1.088000 39 1 0 2.064000 5.499000 -0.280000 40 1 0 3.023000 6.874000 -3.489000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535113 0.000000 3 O 1.427461 2.400920 0.000000 4 N 5.971982 6.646006 6.775399 0.000000 5 C 4.811490 5.523138 5.751472 1.387908 0.000000 6 C 3.524727 4.288848 4.390060 2.447383 1.422626 7 N 3.574003 4.275493 4.068101 3.036096 2.562651 8 C 2.527328 3.249724 2.855853 4.254252 3.539824 9 N 1.425802 2.404202 2.335665 4.581132 3.497154 10 C 2.479293 3.325654 3.568095 3.631036 2.366661 11 N 3.085360 3.819339 4.328683 4.152255 2.764411 12 C 4.352050 5.025036 5.563107 3.662697 2.370874 13 N 5.107339 5.795985 6.201844 2.325391 1.277028 14 H 1.098660 2.158669 2.092346 6.250514 4.973527 15 H 2.165233 1.100177 2.652571 7.707841 6.546271 16 H 2.164331 1.099137 3.351025 6.343381 5.178804 17 C 7.236406 7.892943 8.105573 1.427516 2.437223 18 H 6.065387 6.719582 6.714857 0.993339 2.072409 19 H 2.874774 3.429076 2.738261 5.118160 4.541717 20 H 5.060254 5.663002 6.299514 4.498644 3.311498 21 H 2.165323 1.098868 2.644961 6.652755 5.693496 22 H 1.987514 2.577651 0.989342 7.708452 6.632519 23 C 8.386314 9.031095 9.122431 2.425668 3.740503 24 C 9.742332 10.380538 10.539672 3.791922 4.971091 25 C 10.093886 10.559317 11.039992 4.329636 5.336977 26 C 11.276938 11.736901 12.260394 5.591956 6.520376 27 P 11.933628 12.229242 13.027919 6.590032 7.353392 28 H 7.439369 7.925292 8.448391 2.063400 2.733634 29 H 7.394236 8.199282 8.246390 2.067341 2.698019 30 H 8.387264 9.166712 8.972500 2.664161 3.972842 31 H 8.448320 8.941919 9.179985 2.677163 4.015878 32 H 9.898025 10.653518 10.684618 4.105169 5.138839 33 H 10.561395 11.197262 11.282953 4.595457 5.867878 34 H 9.535811 9.874447 10.541314 4.003423 4.915418 35 H 11.903516 12.462890 12.830760 6.131203 7.102259 36 O 13.285473 13.536618 14.348687 7.819034 8.695891 37 O 12.372228 12.714898 13.520015 7.305923 7.882344 38 O 11.104478 11.235988 12.257268 6.147250 6.782833 39 H 10.985445 11.075280 12.088942 5.944552 6.694286 40 H 12.899185 13.150439 14.095137 8.036562 8.544694 6 7 8 9 10 6 C 0.000000 7 N 1.412931 0.000000 8 C 2.148500 1.284505 0.000000 9 N 2.140932 2.200663 1.401323 0.000000 10 C 1.303321 2.229310 2.207264 1.349668 0.000000 11 N 2.350901 3.550369 3.565206 2.472049 1.378414 12 C 2.674605 4.069092 4.434155 3.575175 2.277828 13 N 2.308442 3.661106 4.424256 3.999215 2.671326 14 H 3.868945 4.247665 3.382622 2.076435 2.637586 15 H 5.324736 5.318617 4.225809 3.353912 4.279361 16 H 4.129291 4.389228 3.616113 2.654860 3.150557 17 C 3.750189 4.462237 5.667073 5.886652 4.803833 18 H 2.644905 2.731950 4.015157 4.640392 3.938731 19 H 3.182664 2.083333 1.060378 2.188701 3.227546 20 H 3.735184 5.128591 5.444498 4.479624 3.251419 21 H 4.400208 4.066812 3.007514 2.651934 3.710081 22 H 5.295218 5.036638 3.812935 3.191915 4.366132 23 C 4.864089 5.227494 6.503976 6.983376 6.052159 24 C 6.227014 6.723065 7.988128 8.366435 7.334496 25 C 6.650667 7.282503 8.509585 8.763719 7.660153 26 C 7.874827 8.574736 9.789557 9.976429 8.822682 27 P 8.686636 9.464552 10.619603 10.701968 9.523894 28 H 4.075560 4.918460 6.059275 6.146953 4.996916 29 H 4.045043 4.908051 6.039729 6.108933 4.950518 30 H 4.936340 5.130751 6.394524 6.981457 6.155362 31 H 4.981203 5.159029 6.432087 7.035437 6.213515 32 H 6.443669 7.057810 8.289447 8.560748 7.468850 33 H 7.038618 7.373470 8.655241 9.160599 8.207673 34 H 6.174883 6.815945 8.003798 8.230757 7.147635 35 H 8.467843 9.147394 10.380263 10.590592 9.435030 36 O 9.993043 10.656881 11.839645 12.023789 10.895249 37 O 9.260508 10.201249 11.304643 11.218215 9.959249 38 O 8.017730 8.788178 9.873877 9.922440 8.791192 39 H 7.856331 8.486210 9.591557 9.764406 8.713865 40 H 9.891632 10.852153 11.920187 11.788548 10.533518 11 12 13 14 15 11 N 0.000000 12 C 1.282106 0.000000 13 N 2.378314 1.447474 0.000000 14 H 2.743327 4.006862 5.007436 0.000000 15 H 4.599174 5.826673 6.732046 2.488173 0.000000 16 H 3.385222 4.472396 5.296655 2.480799 1.796864 17 C 5.026768 4.216932 2.770343 7.398410 8.938460 18 H 4.723096 4.442299 3.211281 6.496455 7.799098 19 H 4.554155 5.480401 5.475478 3.872149 4.278772 20 H 2.025874 1.060677 2.175287 4.535717 6.348702 21 H 4.481341 5.623443 6.171551 3.066970 1.795607 22 H 4.944075 6.210396 6.986304 2.360649 2.395662 23 C 6.455699 5.730503 4.284276 8.664192 10.105457 24 C 7.544000 6.641772 5.221770 9.929165 11.441939 25 C 7.718174 6.725882 5.382947 10.245050 11.608798 26 C 8.756893 7.679000 6.410469 11.362736 12.767293 27 P 9.333914 8.227224 7.099434 11.987024 13.227209 28 H 5.048130 4.131682 2.766639 7.563993 8.959312 29 H 4.984384 4.059215 2.700584 7.416703 9.197135 30 H 6.675950 6.059743 4.653968 8.691171 10.229438 31 H 6.744437 6.127967 4.710714 8.839286 10.036063 32 H 7.555258 6.581935 5.222531 9.982035 11.684123 33 H 8.517831 7.670755 6.236459 10.812211 12.273032 34 H 7.214127 6.269555 4.972315 9.720324 10.921430 35 H 9.371073 8.277595 6.997598 11.965222 13.493000 36 O 10.786217 9.713977 8.547429 13.399268 14.551660 37 O 9.565357 8.367011 7.392739 12.289794 13.660222 38 O 8.613672 7.586305 6.543069 11.200120 12.217980 39 H 8.686688 7.750584 6.636569 11.177794 12.084819 40 H 10.088103 8.898450 8.009189 12.803799 14.071277 16 17 18 19 20 16 H 0.000000 17 C 7.484444 0.000000 18 H 6.533876 2.107815 0.000000 19 H 4.024609 6.544967 4.732381 0.000000 20 H 5.025318 4.805457 5.353848 6.477754 0.000000 21 H 1.795410 7.962770 6.575840 2.929440 6.370194 22 H 3.580870 9.018225 7.680932 3.635080 6.847141 23 C 8.695542 1.542492 2.509908 7.240798 6.346215 24 C 9.965595 2.542291 4.033217 8.760061 7.069570 25 C 10.004303 3.024704 4.717274 9.331566 7.026927 26 C 11.132871 4.231462 6.026463 10.633405 7.839856 27 P 11.511013 5.308359 7.088242 11.485911 8.264423 28 H 7.377817 1.097917 2.806584 6.973654 4.591974 29 H 7.810465 1.099529 2.831336 6.960602 4.511890 30 H 8.955566 2.162444 2.515823 7.057627 6.739330 31 H 8.599446 2.170912 2.502233 7.088595 6.811827 32 H 10.251481 2.796623 4.478223 9.105919 6.912510 33 H 10.827976 3.494444 4.643535 9.347679 8.139359 34 H 9.268393 2.868291 4.410078 8.826827 6.598444 35 H 11.904360 4.737727 6.535552 11.215282 8.422338 36 O 12.828786 6.565238 8.194837 12.650861 9.789225 37 O 11.950786 5.982487 7.947142 12.237929 8.212956 38 O 10.461067 5.066768 6.646930 10.726269 7.656118 39 H 10.341377 4.965095 6.312113 10.381987 7.946830 40 H 12.332688 6.767147 8.686545 12.855458 8.687185 21 22 23 24 25 21 H 0.000000 22 H 2.932317 0.000000 23 C 8.961223 10.075483 0.000000 24 C 10.370356 11.476805 1.545469 0.000000 25 C 10.575945 11.940681 2.524343 1.500753 0.000000 26 C 11.799175 13.145073 3.764882 2.447440 1.330351 27 P 12.314383 13.867740 5.080750 3.960328 2.567505 28 H 8.024414 9.319854 2.188536 2.800864 2.692198 29 H 8.389674 9.133919 2.182655 2.783290 3.388767 30 H 9.074510 9.943313 1.098504 2.168005 3.460680 31 H 8.755950 10.136130 1.098535 2.173169 2.763582 32 H 10.737988 11.605111 2.190263 1.099515 2.128556 33 H 11.112366 12.239998 2.178951 1.098968 2.118148 34 H 9.867371 11.422039 2.666344 2.232706 1.060338 35 H 12.540800 13.727919 4.129224 2.624328 2.072188 36 O 13.548062 15.207070 6.068951 4.861682 3.614478 37 O 12.925265 14.316204 6.014170 4.856796 3.609186 38 O 11.290175 13.064392 5.068997 4.361301 2.864568 39 H 11.034306 12.918760 4.782962 4.207456 2.786750 40 H 13.368677 14.864014 6.853725 5.757088 4.428963 26 27 28 29 30 26 C 0.000000 27 P 1.623379 0.000000 28 H 3.840261 4.634091 0.000000 29 H 4.394870 5.540604 1.780540 0.000000 30 H 4.592569 6.024064 3.081734 2.504626 0.000000 31 H 4.047409 5.185813 2.520217 3.084319 1.793279 32 H 2.696467 4.253577 3.159186 2.586246 2.510551 33 H 2.756976 4.287047 3.810957 3.781451 2.491924 34 H 2.076003 2.727388 2.239277 3.469385 3.739985 35 H 1.060497 2.339591 4.540205 4.731181 4.762396 36 O 2.584507 1.549503 5.965533 6.868975 6.945451 37 O 2.579979 1.548109 5.289851 5.966393 6.906811 38 O 2.614042 1.551461 4.182357 5.506409 6.130648 39 H 2.806542 2.102798 4.139702 5.573062 5.842315 40 H 3.444323 2.096125 5.985920 6.801011 7.789160 31 32 33 34 35 31 H 0.000000 32 H 3.089709 0.000000 33 H 2.512406 1.770025 0.000000 34 H 2.621872 2.967783 2.903060 0.000000 35 H 4.555759 2.574274 2.699073 3.013774 0.000000 36 O 6.032304 5.242929 4.859240 3.845015 2.941360 37 O 6.320045 4.827860 5.315737 3.841178 2.937494 38 O 4.960577 4.864675 4.841485 2.408216 3.594644 39 H 4.476909 4.908047 4.564065 2.190850 3.809832 40 H 7.076985 5.790060 6.200757 4.511487 3.852150 36 37 38 39 40 36 O 0.000000 37 O 2.504934 0.000000 38 O 2.541054 2.539707 0.000000 39 H 2.728637 3.395235 0.989641 0.000000 40 H 2.689598 0.988916 2.724056 3.620495 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.114038 -0.676952 0.094955 2 6 0 -6.341377 -1.455898 1.398078 3 8 0 -7.168459 0.274911 -0.045755 4 7 0 -0.462749 1.240322 -0.132125 5 6 0 -1.429708 0.289604 -0.427785 6 6 0 -2.782698 0.468142 -0.026032 7 7 0 -3.371017 1.536152 0.687837 8 6 0 -4.613630 1.230704 0.799944 9 7 0 -4.860680 -0.002956 0.182890 10 6 0 -3.681193 -0.430848 -0.314425 11 7 0 -3.379023 -1.582265 -1.009377 12 6 0 -2.163128 -1.755207 -1.377464 13 7 0 -1.142973 -0.774538 -1.072911 14 1 0 -6.102461 -1.383721 -0.746115 15 1 0 -7.308501 -1.977920 1.347542 16 1 0 -5.533493 -2.189363 1.530193 17 6 0 0.883999 1.043667 -0.562702 18 1 0 -0.708964 2.061396 0.369809 19 1 0 -5.345480 1.823500 1.287171 20 1 0 -1.901197 -2.631692 -1.914308 21 1 0 -6.345896 -0.757354 2.246327 22 1 0 -8.035200 -0.200509 -0.084908 23 6 0 1.731339 2.273661 -0.177460 24 6 0 3.194565 2.100988 -0.643963 25 6 0 3.852720 0.917333 0.002608 26 6 0 5.084254 0.571311 -0.362668 27 15 0 5.817365 -0.704121 0.323759 28 1 0 1.278639 0.134206 -0.090937 29 1 0 0.895751 0.898994 -1.652609 30 1 0 1.304330 3.162568 -0.661421 31 1 0 1.709271 2.405397 0.912925 32 1 0 3.242442 1.982851 -1.736064 33 1 0 3.775672 2.997812 -0.387543 34 1 0 3.342617 0.361137 0.747429 35 1 0 5.589522 1.133008 -1.106882 36 8 0 7.133701 -0.232422 0.991383 37 8 0 6.182531 -1.725472 -0.780839 38 8 0 4.894258 -1.369027 1.378655 39 1 0 4.687339 -0.720572 2.097042 40 1 0 6.647349 -2.497884 -0.374296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7385622 0.0709339 0.0680951 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1871.8184019674 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 5.89D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.30965064 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0015 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -80.06318 -20.61949 -20.61066 -20.59344 -20.46041 Alpha occ. eigenvalues -- -15.63150 -15.57929 -15.57018 -15.56426 -15.54725 Alpha occ. eigenvalues -- -11.34848 -11.33060 -11.32274 -11.31511 -11.30610 Alpha occ. eigenvalues -- -11.27819 -11.26585 -11.25334 -11.24810 -11.24450 Alpha occ. eigenvalues -- -11.23979 -11.23008 -7.59577 -5.49430 -5.49358 Alpha occ. eigenvalues -- -5.49114 -1.44979 -1.40246 -1.39779 -1.36439 Alpha occ. eigenvalues -- -1.30218 -1.25463 -1.21788 -1.20071 -1.16057 Alpha occ. eigenvalues -- -1.12735 -1.06362 -1.04779 -1.02114 -0.95498 Alpha occ. eigenvalues -- -0.90179 -0.88799 -0.88131 -0.85981 -0.82636 Alpha occ. eigenvalues -- -0.80540 -0.80049 -0.76033 -0.74871 -0.73743 Alpha occ. eigenvalues -- -0.71188 -0.70094 -0.67881 -0.67206 -0.66795 Alpha occ. eigenvalues -- -0.65589 -0.65013 -0.63968 -0.63094 -0.62446 Alpha occ. eigenvalues -- -0.62273 -0.61608 -0.60748 -0.59008 -0.57921 Alpha occ. eigenvalues -- -0.57270 -0.56748 -0.56355 -0.55820 -0.53412 Alpha occ. eigenvalues -- -0.53185 -0.51637 -0.51177 -0.49979 -0.48382 Alpha occ. eigenvalues -- -0.47551 -0.47451 -0.46382 -0.43978 -0.42596 Alpha occ. eigenvalues -- -0.39495 -0.39306 -0.39208 -0.36873 -0.35690 Alpha occ. eigenvalues -- -0.32597 Alpha virt. eigenvalues -- 0.11361 0.12887 0.16200 0.18310 0.19042 Alpha virt. eigenvalues -- 0.20264 0.21873 0.22636 0.23452 0.24811 Alpha virt. eigenvalues -- 0.25967 0.27022 0.27451 0.27948 0.28720 Alpha virt. eigenvalues -- 0.29309 0.30267 0.30508 0.31478 0.31640 Alpha virt. eigenvalues -- 0.32706 0.33100 0.34575 0.34663 0.36619 Alpha virt. eigenvalues -- 0.37098 0.37424 0.38190 0.38901 0.39455 Alpha virt. eigenvalues -- 0.39772 0.40117 0.41794 0.42521 0.44022 Alpha virt. eigenvalues -- 0.44924 0.45161 0.49200 0.50095 0.50388 Alpha virt. eigenvalues -- 0.53621 0.53968 0.55477 0.58098 0.58711 Alpha virt. eigenvalues -- 0.59556 0.59910 0.62129 0.63970 0.66939 Alpha virt. eigenvalues -- 0.69141 0.70274 0.71369 0.73407 0.74784 Alpha virt. eigenvalues -- 0.74928 0.76145 0.77436 0.78507 0.79669 Alpha virt. eigenvalues -- 0.79984 0.81464 0.81976 0.82590 0.83017 Alpha virt. eigenvalues -- 0.84286 0.84684 0.85353 0.85596 0.87128 Alpha virt. eigenvalues -- 0.87696 0.90343 0.91471 0.92132 0.92849 Alpha virt. eigenvalues -- 0.94360 0.95610 0.97566 0.99085 0.99346 Alpha virt. eigenvalues -- 0.99686 1.00387 1.00469 1.01314 1.02230 Alpha virt. eigenvalues -- 1.05090 1.05614 1.05796 1.07006 1.07420 Alpha virt. eigenvalues -- 1.08243 1.09657 1.10307 1.10879 1.11630 Alpha virt. eigenvalues -- 1.12060 1.12462 1.12983 1.13361 1.13799 Alpha virt. eigenvalues -- 1.14429 1.15380 1.15631 1.16057 1.16337 Alpha virt. eigenvalues -- 1.16900 1.18020 1.18686 1.19080 1.19614 Alpha virt. eigenvalues -- 1.20400 1.20728 1.21142 1.21665 1.23018 Alpha virt. eigenvalues -- 1.23678 1.24352 1.25524 1.25982 1.28664 Alpha virt. eigenvalues -- 1.29128 1.30024 1.30540 1.31116 1.32293 Alpha virt. eigenvalues -- 1.33552 1.34879 1.36983 1.37432 1.40797 Alpha virt. eigenvalues -- 1.41532 1.45409 1.46446 1.47793 1.48939 Alpha virt. eigenvalues -- 1.50935 1.52179 1.53260 1.54718 1.55417 Alpha virt. eigenvalues -- 1.56149 1.57495 1.58137 1.58379 1.60277 Alpha virt. eigenvalues -- 1.60949 1.63435 1.63871 1.64207 1.66754 Alpha virt. eigenvalues -- 1.67857 1.69901 1.72895 1.74149 1.74479 Alpha virt. eigenvalues -- 1.74757 1.76382 1.78399 1.79122 1.80175 Alpha virt. eigenvalues -- 1.80814 1.81605 1.85089 1.86183 1.88904 Alpha virt. eigenvalues -- 1.95343 1.97260 1.97650 1.97997 1.99130 Alpha virt. eigenvalues -- 2.01721 2.02792 2.03964 2.04916 2.05892 Alpha virt. eigenvalues -- 2.07038 2.08493 2.08992 2.11832 2.12127 Alpha virt. eigenvalues -- 2.14064 2.14671 2.15824 2.18085 2.18953 Alpha virt. eigenvalues -- 2.20431 2.21713 2.22632 2.23993 2.25615 Alpha virt. eigenvalues -- 2.26297 2.27678 2.28175 2.29214 2.30930 Alpha virt. eigenvalues -- 2.32758 2.36009 2.36906 2.38934 2.39627 Alpha virt. eigenvalues -- 2.40656 2.43206 2.44731 2.45914 2.46711 Alpha virt. eigenvalues -- 2.46957 2.48054 2.48955 2.49972 2.52130 Alpha virt. eigenvalues -- 2.52463 2.54869 2.55395 2.56550 2.57752 Alpha virt. eigenvalues -- 2.59879 2.60526 2.61368 2.61989 2.62410 Alpha virt. eigenvalues -- 2.65760 2.67337 2.68858 2.69523 2.72181 Alpha virt. eigenvalues -- 2.72827 2.73139 2.74401 2.76690 2.77688 Alpha virt. eigenvalues -- 2.80224 2.80435 2.84863 2.85332 2.86348 Alpha virt. eigenvalues -- 2.88434 2.91169 2.92499 2.94510 2.96512 Alpha virt. eigenvalues -- 2.98588 2.99975 3.01928 3.05739 3.07991 Alpha virt. eigenvalues -- 3.09125 3.10266 3.12647 3.14611 3.17836 Alpha virt. eigenvalues -- 3.19265 3.21052 3.23600 3.25158 3.26285 Alpha virt. eigenvalues -- 3.28858 3.36887 3.39563 3.42335 3.60415 Alpha virt. eigenvalues -- 3.72835 3.88082 3.92039 4.14439 4.16709 Alpha virt. eigenvalues -- 4.19046 4.32090 4.42490 4.46280 4.54182 Alpha virt. eigenvalues -- 4.56272 4.59281 4.61451 4.64354 4.67543 Alpha virt. eigenvalues -- 4.71809 4.72959 4.74935 4.82929 4.85760 Alpha virt. eigenvalues -- 4.91228 4.95441 4.99083 5.15776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.576595 0.381599 0.221864 0.000001 -0.000038 0.006377 2 C 0.381599 5.196402 -0.067625 -0.000000 0.000005 -0.000307 3 O 0.221864 -0.067625 8.412158 -0.000000 0.000000 -0.000127 4 N 0.000001 -0.000000 -0.000000 7.330279 0.326890 -0.089994 5 C -0.000038 0.000005 0.000000 0.326890 4.137094 0.474441 6 C 0.006377 -0.000307 -0.000127 -0.089994 0.474441 4.967118 7 N 0.003367 -0.000076 0.000080 -0.000789 -0.035501 0.392706 8 C -0.020976 -0.002972 0.002854 -0.000019 0.002506 -0.122252 9 N 0.194437 -0.093345 -0.046991 -0.000063 0.002863 -0.091866 10 C -0.029947 -0.000238 0.000953 0.002542 -0.051677 0.561099 11 N -0.000777 -0.000031 0.000031 -0.000363 -0.016266 -0.074864 12 C 0.000027 -0.000006 0.000000 0.002916 -0.060364 -0.017114 13 N 0.000019 -0.000001 0.000000 -0.089453 0.530676 -0.051764 14 H 0.425974 -0.058305 -0.031347 0.000000 0.000002 0.000179 15 H -0.039684 0.379726 0.000803 0.000000 -0.000000 0.000002 16 H -0.031861 0.373594 0.003502 0.000000 0.000003 0.000109 17 C -0.000000 0.000000 0.000000 0.208190 -0.036720 0.004039 18 H -0.000000 0.000000 -0.000000 0.330787 -0.021369 -0.003913 19 H 0.000635 -0.000010 0.002006 -0.000001 -0.000015 0.004041 20 H -0.000003 0.000000 -0.000000 -0.000022 0.002080 -0.000470 21 H -0.028004 0.378802 0.000726 0.000000 -0.000000 -0.000048 22 H -0.021814 -0.000586 0.258436 0.000000 0.000000 0.000009 23 C 0.000000 -0.000000 -0.000000 -0.048432 0.003778 0.000004 24 C -0.000000 0.000000 0.000000 0.003400 -0.000062 0.000001 25 C 0.000000 0.000000 -0.000000 -0.000067 -0.000006 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000003 -0.000000 0.000000 27 P 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.054845 -0.001656 0.000117 29 H 0.000000 -0.000000 0.000000 -0.052459 -0.001652 0.000120 30 H 0.000000 0.000000 -0.000000 -0.000937 -0.000158 -0.000015 31 H 0.000000 -0.000000 0.000000 -0.000806 -0.000153 -0.000019 32 H 0.000000 -0.000000 0.000000 -0.000043 -0.000005 -0.000000 33 H 0.000000 -0.000000 -0.000000 -0.000060 0.000001 0.000000 34 H 0.000000 0.000000 -0.000000 -0.000058 -0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 38 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.003367 -0.020976 0.194437 -0.029947 -0.000777 0.000027 2 C -0.000076 -0.002972 -0.093345 -0.000238 -0.000031 -0.000006 3 O 0.000080 0.002854 -0.046991 0.000953 0.000031 0.000000 4 N -0.000789 -0.000019 -0.000063 0.002542 -0.000363 0.002916 5 C -0.035501 0.002506 0.002863 -0.051677 -0.016266 -0.060364 6 C 0.392706 -0.122252 -0.091866 0.561099 -0.074864 -0.017114 7 N 6.865753 0.575341 -0.088880 -0.113678 0.006256 0.000152 8 C 0.575341 4.563756 0.350150 -0.075671 0.001572 -0.000065 9 N -0.088880 0.350150 7.341448 0.321018 -0.054236 0.001384 10 C -0.113678 -0.075671 0.321018 4.396624 0.397723 -0.072187 11 N 0.006256 0.001572 -0.054236 0.397723 6.958207 0.533700 12 C 0.000152 -0.000065 0.001384 -0.072187 0.533700 4.500623 13 N 0.004239 -0.000426 0.000542 -0.043126 -0.084098 0.413466 14 H -0.000159 0.002347 -0.048327 -0.001191 0.003104 -0.000013 15 H 0.000001 -0.000003 0.005961 0.000016 0.000006 0.000000 16 H -0.000027 0.000175 -0.000298 0.000315 0.000739 0.000018 17 C -0.000011 0.000004 0.000001 -0.000002 0.000019 -0.000073 18 H 0.006235 -0.000012 0.000018 0.000179 -0.000004 -0.000091 19 H -0.031530 0.401345 -0.038723 0.002144 -0.000016 0.000003 20 H 0.000007 0.000002 -0.000041 0.003147 -0.051063 0.416228 21 H -0.000046 0.001954 -0.003333 0.000029 -0.000024 -0.000000 22 H 0.000001 -0.000100 0.005076 -0.000034 0.000004 0.000000 23 C -0.000011 -0.000000 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-0.000000 8 C 0.401345 0.000002 0.001954 -0.000100 -0.000000 0.000000 9 N -0.038723 -0.000041 -0.003333 0.005076 -0.000000 0.000000 10 C 0.002144 0.003147 0.000029 -0.000034 0.000001 -0.000000 11 N -0.000016 -0.051063 -0.000024 0.000004 0.000000 0.000000 12 C 0.000003 0.416228 -0.000000 0.000000 0.000004 -0.000000 13 N 0.000001 -0.042465 0.000000 0.000000 0.000510 0.000009 14 H -0.000014 -0.000006 0.003834 -0.002286 -0.000000 -0.000000 15 H 0.000002 0.000000 -0.023429 0.001633 0.000000 0.000000 16 H -0.000009 -0.000001 -0.021682 0.000022 -0.000000 -0.000000 17 C -0.000000 -0.000014 -0.000000 -0.000000 0.340123 -0.058374 18 H -0.000004 0.000002 0.000000 0.000000 -0.005837 0.000032 19 H 0.409453 -0.000000 0.000100 -0.000045 0.000000 0.000000 20 H -0.000000 0.444448 0.000000 0.000000 -0.000000 0.000000 21 H 0.000100 0.000000 0.515256 -0.000209 -0.000000 0.000000 22 H -0.000045 0.000000 -0.000209 0.307129 0.000000 -0.000000 23 C 0.000000 -0.000000 -0.000000 0.000000 5.144389 0.345497 24 C 0.000000 0.000000 0.000000 -0.000000 0.345497 5.118888 25 C -0.000000 -0.000000 -0.000000 0.000000 -0.053257 0.319608 26 C 0.000000 0.000000 -0.000000 0.000000 0.003416 -0.060128 27 P 0.000000 -0.000000 0.000000 -0.000000 -0.000016 -0.003314 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.039848 -0.003631 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.039124 -0.000797 30 H -0.000000 -0.000000 -0.000000 0.000000 0.397339 -0.035251 31 H -0.000000 -0.000000 0.000000 -0.000000 0.391546 -0.036729 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.035683 0.402525 33 H 0.000000 -0.000000 0.000000 0.000000 -0.034880 0.399025 34 H 0.000000 0.000000 -0.000000 0.000000 -0.003149 -0.032227 35 H -0.000000 0.000000 -0.000000 0.000000 0.000208 -0.004668 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000071 37 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 38 O -0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000401 39 H -0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000022 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 4 N -0.000067 -0.000003 0.000000 -0.054845 -0.052459 -0.000937 5 C -0.000006 -0.000000 -0.000000 -0.001656 -0.001652 -0.000158 6 C -0.000000 0.000000 0.000000 0.000117 0.000120 -0.000015 7 N 0.000000 0.000000 -0.000000 -0.000005 -0.000005 -0.000001 8 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000005 0.000005 -0.000000 11 N -0.000000 -0.000000 0.000000 0.000001 0.000000 -0.000000 12 C 0.000000 0.000000 0.000000 -0.000071 -0.000070 -0.000000 13 N -0.000002 -0.000000 0.000000 0.002961 0.003010 -0.000017 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C -0.005049 0.000318 0.000007 0.413793 0.411556 -0.037704 18 H 0.000007 0.000000 0.000000 0.002342 0.002334 0.001610 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 C -0.053257 0.003416 -0.000016 -0.039848 -0.039124 0.397339 24 C 0.319608 -0.060128 -0.003314 -0.003631 -0.000797 -0.035251 25 C 4.992848 0.641106 -0.015480 0.001924 -0.000299 0.004628 26 C 0.641106 5.238836 0.374347 0.000472 -0.000105 -0.000043 27 P -0.015480 0.374347 12.107716 0.000070 0.000001 -0.000000 28 H 0.001924 0.000472 0.000070 0.540622 -0.037101 0.003633 29 H -0.000299 -0.000105 0.000001 -0.037101 0.528177 -0.003353 30 H 0.004628 -0.000043 -0.000000 0.003633 -0.003353 0.517308 31 H -0.003845 -0.000166 -0.000014 -0.003244 0.003970 -0.025218 32 H -0.042961 -0.005644 -0.000448 0.000088 0.002461 -0.002000 33 H -0.037249 -0.006397 0.000141 -0.000100 -0.000011 -0.002928 34 H 0.391850 -0.044852 -0.008047 0.000231 0.000099 0.000013 35 H -0.027365 0.382433 -0.025194 -0.000002 -0.000000 -0.000004 36 O -0.002698 -0.058033 0.626116 0.000000 -0.000000 -0.000000 37 O -0.001867 -0.046273 0.339905 -0.000000 0.000000 -0.000000 38 O 0.002455 -0.049538 0.311270 -0.000020 -0.000000 0.000000 39 H 0.001294 0.001501 -0.007940 -0.000003 -0.000000 0.000000 40 H -0.000005 0.001630 -0.007289 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 N -0.000806 -0.000043 -0.000060 -0.000058 0.000000 0.000000 5 C -0.000153 -0.000005 0.000001 -0.000000 0.000000 0.000000 6 C -0.000019 -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 N -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N -0.000015 -0.000002 0.000000 -0.000006 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.042167 -0.003085 0.003992 0.000281 -0.000005 -0.000000 18 H 0.001884 0.000007 -0.000005 -0.000001 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.391546 -0.035683 -0.034880 -0.003149 0.000208 0.000000 24 C -0.036729 0.402525 0.399025 -0.032227 -0.004668 -0.000071 25 C -0.003845 -0.042961 -0.037249 0.391850 -0.027365 -0.002698 26 C -0.000166 -0.005644 -0.006397 -0.044852 0.382433 -0.058033 27 P -0.000014 -0.000448 0.000141 -0.008047 -0.025194 0.626116 28 H -0.003244 0.000088 -0.000100 0.000231 -0.000002 0.000000 29 H 0.003970 0.002461 -0.000011 0.000099 -0.000000 -0.000000 30 H -0.025218 -0.002000 -0.002928 0.000013 -0.000004 -0.000000 31 H 0.543630 0.003701 -0.002103 0.001459 0.000002 -0.000000 32 H 0.003701 0.502159 -0.022211 0.002363 0.001239 -0.000002 33 H -0.002103 -0.022211 0.496456 0.002374 0.000750 0.000008 34 H 0.001459 0.002363 0.002374 0.469971 0.003151 0.000026 35 H 0.000002 0.001239 0.000750 0.003151 0.420538 -0.001448 36 O -0.000000 -0.000002 0.000008 0.000026 -0.001448 8.313708 37 O 0.000000 0.000005 -0.000001 -0.000025 0.000882 -0.047895 38 O -0.000002 -0.000002 -0.000003 0.007992 0.000515 -0.040088 39 H 0.000001 0.000001 -0.000002 0.000220 0.000011 -0.002397 40 H -0.000000 -0.000000 0.000000 -0.000004 -0.000055 -0.002343 37 38 39 40 1 C 0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 4 N -0.000000 -0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 9 N 0.000000 0.000000 0.000000 0.000000 10 C -0.000000 0.000000 -0.000000 0.000000 11 N -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 13 N -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 17 C -0.000000 0.000001 0.000000 -0.000000 18 H -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 23 C 0.000000 -0.000001 -0.000003 -0.000000 24 C -0.000031 0.000401 0.000022 0.000001 25 C -0.001867 0.002455 0.001294 -0.000005 26 C -0.046273 -0.049538 0.001501 0.001630 27 P 0.339905 0.311270 -0.007940 -0.007289 28 H -0.000000 -0.000020 -0.000003 0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000002 0.000001 -0.000000 32 H 0.000005 -0.000002 0.000001 -0.000000 33 H -0.000001 -0.000003 -0.000002 0.000000 34 H -0.000025 0.007992 0.000220 -0.000004 35 H 0.000882 0.000515 0.000011 -0.000055 36 O -0.047895 -0.040088 -0.002397 -0.002343 37 O 8.262513 -0.024040 0.000646 0.258645 38 O -0.024040 8.299402 0.257191 0.000061 39 H 0.000646 0.257191 0.246034 -0.000044 40 H 0.258645 0.000061 -0.000044 0.243993 Mulliken charges: 1 1 C 0.362208 2 C -0.486628 3 O -0.757324 4 N -0.866589 5 C 0.745303 6 C 0.042391 7 N -0.583418 8 C 0.320491 9 N -0.756797 10 C 0.701952 11 N -0.619619 12 C 0.281534 13 N -0.725029 14 H 0.209195 15 H 0.151836 16 H 0.183959 17 C -0.050963 18 H 0.407895 19 H 0.250636 20 H 0.228171 21 H 0.176074 22 H 0.452764 23 C -0.366575 24 C -0.354123 25 C -0.165571 26 C -0.372877 27 P 1.308171 28 H 0.174270 29 H 0.183243 30 H 0.183099 31 H 0.168289 32 H 0.197538 33 H 0.203203 34 H 0.208342 35 H 0.249013 36 O -0.784883 37 O -0.742466 38 O -0.765594 39 H 0.503468 40 H 0.505411 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.571403 2 C 0.025241 3 O -0.304561 4 N -0.458694 5 C 0.745303 6 C 0.042391 7 N -0.583418 8 C 0.571127 9 N -0.756797 10 C 0.701952 11 N -0.619619 12 C 0.509706 13 N -0.725029 17 C 0.306550 23 C -0.015187 24 C 0.046619 25 C 0.042771 26 C -0.123865 27 P 1.308171 36 O -0.784883 37 O -0.237055 38 O -0.262126 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147131903 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 46.38 SMaxX= 28.67 Shift= 15.184328 4.973177 3.617518 Box 1 Number 0 centers from 1 to 125: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 4.64D+01 RnKept= 2.33D+01 NSMCal= 7875 NSMKep= 5052 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= 50. PRISM was handed 2146657549 working-precision words and 5052 shell-pairs IPart= 0 NShTot= 5052 NBatch= 67 AvBLen= 75.4 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 51. Electronic moments (au): -172.00000000 -3.13675036 -0.22160675 0.11785068 -13143.02311040 -1083.10703511 -497.25687992 6.16540106 -11.87026240 -0.62922026 -6131.77026640 -581.26254038 -134.38120937 -856.91586390 9482.51708258 -7135.08146693 112.29001329 524.65036011 297.62819894 872.07492999 -1644309.06693547 -16074.07105802 -4105.88769141 39416.39586216 6211.57154117 -4644.03019803 -130.01140676 365.57832721 257.78648921 -64434.87810604 -39163.68007353 -3937.17938855 8159.74658804 3291.62304253 -1434.84328378 Electronic spatial extent (au): = 14723.3870 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 172.00000000 -0.00000000 0.00000000 0.00000000 13025.13919944 988.30327147 397.03594587 0.00000000 0.00000000 -0.00000000 4966.68741124 540.99313771 155.72760585 950.01327953 -9670.82211050 7040.72967083 -103.82899292 -526.18886111 -307.39229243 -887.96988151 1595794.84665980 12549.06908593 2502.53089194 -39369.64839942 -8908.81200837 4089.61731170 188.18002915 -195.53748228 -253.91352402 57283.22986760 31206.57515983 3039.50884880 -8169.32734060 -3349.66392351 1426.26304774 Total moments (au): -0.00000000 -3.13675036 -0.22160675 0.11785068 -117.88391097 -94.80376363 -100.22093405 6.16540106 -11.87026240 -0.62922026 -1165.08285517 -40.26940266 21.34639649 93.09741562 -188.30502792 -94.35179610 8.46102037 -1.53850100 -9.76409350 -15.89495153 -48514.22027568 -3525.00197209 -1603.35679946 46.74746274 -2697.24046719 -554.41288633 58.16862239 170.04084493 3.87296519 -7151.64823845 -7957.10491371 -897.67053974 -9.58075255 -58.04088099 -8.58023604 Traceless Quadrup. (au): -13.58104142 9.49910592 4.08193550 6.16540106 -11.87026240 -0.62922026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9728 Y= -0.5633 Z= 0.2995 Tot= 7.9983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.5579 YY= -127.5143 ZZ= -134.8006 XY= 8.2927 XZ= -15.9659 YZ= -0.8463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2670 YY= 12.7766 ZZ= 5.4903 XY= 8.2927 XZ= -15.9659 YZ= -0.8463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -829.2611 YYY= -28.6622 ZZZ= 15.1935 XYY= 66.2632 XXY= -134.0283 XXZ= -67.1560 XZZ= 6.0222 YZZ= -1.0950 YYZ= -6.9497 XYZ= -11.3134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18272.7817 YYYY= -1327.6848 ZZZZ= -603.9011 XXXY= 17.6073 XXXZ= -1015.9101 YYYX= -208.8185 YYYZ= 21.9091 ZZZX= 64.0455 ZZZY= 1.4587 XXYY= -2693.6537 XXZZ= -2997.0273 YYZZ= -338.1058 XXYZ= -3.6086 YYXZ= -21.8610 ZZXY= -3.2317 N-N= 1.871818401967D+03 E-N=-6.984711821664D+03 KE= 1.375198735162D+03 Entering OneElI... OneElI was handed 2147199128 working-precision words. Calculate electrostatic properties NBasis = 370 MinDer = 0 MaxDer = 0 NGrid = 40 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 38.65 SMaxX= 28.67 Shift= 15.184328 4.973177 3.617518 Box 1 Number 0 centers from 1 to 125: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.86D+01 RnKept= 2.02D+01 NSMCal= 7875 NSMKep= 4347 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= 144. PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs PRISM was handed 178775679 working-precision words and 4347 shell-pairs IPart= 11 NShTot= 13720 NBatch= 343 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 0 NShTot= 15560 NBatch= 389 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 14160 NBatch= 354 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 9 NShTot= 14040 NBatch= 351 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 10 NShTot= 13840 NBatch= 346 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 14080 NBatch= 352 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 14520 NBatch= 363 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 14680 NBatch= 367 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 6 NShTot= 14240 NBatch= 356 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 1 NShTot= 15200 NBatch= 380 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 3 NShTot= 14840 NBatch= 371 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 2 NShTot= 15000 NBatch= 375 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1729. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.283804 -0.040048 0.323852 2 Atom -0.001190 0.023298 -0.022107 3 Atom -1.811447 -0.155446 1.966893 4 Atom -0.523237 -0.186158 0.709396 5 Atom 0.181095 0.077223 -0.258318 6 Atom 0.101341 -0.035455 -0.065886 7 Atom -0.090527 0.432572 -0.342045 8 Atom 0.269062 -0.105557 -0.163506 9 Atom -0.369327 -0.122925 0.492253 10 Atom 0.065522 0.096320 -0.161842 11 Atom 0.352927 0.108448 -0.461375 12 Atom 0.121365 0.094495 -0.215861 13 Atom 0.725293 -0.482089 -0.243203 14 Atom 0.124896 -0.026698 -0.098198 15 Atom -0.189450 0.050378 0.139073 16 Atom -0.086804 -0.047807 0.134610 17 Atom -0.213779 0.102222 0.111557 18 Atom 0.142809 -0.228908 0.086099 19 Atom -0.081373 0.010114 0.071259 20 Atom 0.134323 -0.178701 0.044378 21 Atom 0.148096 -0.034237 -0.113859 22 Atom -0.258089 0.036172 0.221917 23 Atom -0.015549 0.002796 0.012753 24 Atom -0.000410 -0.013399 0.013809 25 Atom 0.167093 -0.026122 -0.140970 26 Atom 0.090395 -0.010705 -0.079690 27 Atom 0.232679 0.023021 -0.255700 28 Atom 0.071168 -0.141094 0.069926 29 Atom 0.129120 0.142636 -0.271757 30 Atom 0.073835 -0.138444 0.064609 31 Atom 0.138565 0.141138 -0.279703 32 Atom 0.138320 0.139340 -0.277660 33 Atom 0.021365 -0.145306 0.123942 34 Atom 0.044285 0.038972 -0.083257 35 Atom 0.051847 0.026886 -0.078733 36 Atom -0.687037 0.381876 0.305161 37 Atom 0.687514 -0.777104 0.089590 38 Atom 0.790126 0.014649 -0.804776 39 Atom 0.178323 -0.060259 -0.118064 40 Atom 0.082784 -0.163510 0.080726 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.084945 -0.071801 0.053470 2 Atom -0.017704 0.006684 0.011988 3 Atom 0.217860 -0.281695 0.059872 4 Atom -0.219484 0.271375 -0.673060 5 Atom -0.025724 -0.159073 0.294371 6 Atom 0.109416 0.025063 -0.008696 7 Atom 0.559530 0.208162 0.392380 8 Atom -0.073443 -0.154445 0.088282 9 Atom -0.098198 0.192614 -0.514463 10 Atom 0.166652 0.039895 0.135973 11 Atom 0.743927 0.209880 0.162870 12 Atom -0.066381 -0.155261 0.289288 13 Atom -0.342525 -0.423195 -0.002309 14 Atom -0.002268 -0.000263 -0.200950 15 Atom -0.180849 -0.021383 -0.004153 16 Atom 0.210612 -0.035370 0.039205 17 Atom 0.020683 0.093470 -0.022216 18 Atom 0.114699 0.091374 -0.295306 19 Atom 0.194218 0.168598 -0.137735 20 Atom 0.107730 0.068933 -0.219467 21 Atom -0.002525 0.003713 -0.209991 22 Atom -0.235000 -0.022835 -0.007167 23 Atom -0.006468 0.017860 -0.018223 24 Atom 0.028683 -0.003550 0.037562 25 Atom -0.193541 -0.229029 -0.266271 26 Atom -0.115610 -0.088237 -0.134045 27 Atom -0.278706 0.572249 -0.225121 28 Atom 0.129993 -0.065952 0.154321 29 Atom 0.001105 0.012310 -0.052829 30 Atom 0.134453 -0.072020 0.153737 31 Atom 0.000258 0.008267 -0.052005 32 Atom 0.007275 0.016930 -0.044784 33 Atom -0.181876 -0.053610 -0.081254 34 Atom -0.124357 0.175870 0.199290 35 Atom -0.123281 0.182070 0.204937 36 Atom -0.428233 -0.527044 -0.232173 37 Atom 1.237739 0.050593 0.056962 38 Atom 0.030064 1.057384 -0.612757 39 Atom 0.069117 0.106412 -0.264688 40 Atom 0.230164 -0.104940 0.171559 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6385 3.067 1.094 1.023 0.8040 0.5807 0.1281 4 N(14) Bbb -0.5023 2.412 0.861 0.805 -0.5592 0.6652 0.4948 Bcc 1.1408 -5.479 -1.955 -1.828 0.2021 -0.4694 0.8595 Baa -0.5117 2.458 0.877 0.820 0.2290 -0.4862 0.8433 7 N(14) Bbb -0.4298 2.064 0.737 0.689 0.8349 -0.3474 -0.4270 Bcc 0.9415 -4.522 -1.613 -1.508 0.5005 0.8019 0.3263 Baa -0.4216 2.025 0.722 0.675 -0.5758 0.6546 0.4899 9 N(14) Bbb -0.4016 1.929 0.688 0.643 0.7979 0.5805 0.1622 Bcc 0.8232 -3.954 -1.411 -1.319 0.1782 -0.4843 0.8566 Baa -0.5295 2.543 0.907 0.848 0.6308 -0.6146 -0.4737 11 N(14) Bbb -0.5022 2.412 0.861 0.805 0.1939 -0.4664 0.8631 Bcc 1.0318 -4.955 -1.768 -1.653 0.7514 0.6363 0.1750 Baa -0.6193 2.974 1.061 0.992 0.3404 0.8564 0.3883 13 N(14) Bbb -0.3366 1.617 0.577 0.539 0.1929 -0.4677 0.8626 Bcc 0.9559 -4.591 -1.638 -1.531 0.9203 -0.2187 -0.3244 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 19:35:31 2024, MaxMem= 2147483648 cpu: 3.5 elap: 0.3 FitSet: NAtFit= 40 NAtPot= 40 NAtFrz= 0 MDM= 44 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 6 1.50 9 7 1.50 10 6 1.50 11 7 1.50 12 6 1.50 13 7 1.50 14 1 1.20 15 1 1.20 16 1 1.20 17 6 1.50 18 1 1.20 19 1 1.20 20 1 1.20 21 1 1.20 22 1 1.20 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 15 1.80 28 1 1.20 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 8 1.40 37 8 1.40 38 8 1.40 39 1 1.20 40 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 -6.114038 -0.676952 0.094955 Atomic Center 2 is at -6.341377 -1.455898 1.398078 Atomic Center 3 is at -7.168459 0.274911 -0.045755 Atomic Center 4 is at -0.462749 1.240322 -0.132125 Atomic Center 5 is at -1.429708 0.289604 -0.427785 Atomic Center 6 is at -2.782698 0.468142 -0.026032 Atomic Center 7 is at -3.371017 1.536152 0.687837 Atomic Center 8 is at -4.613630 1.230704 0.799944 Atomic Center 9 is at -4.860680 -0.002956 0.182890 Atomic Center 10 is at -3.681193 -0.430848 -0.314425 Atomic Center 11 is at -3.379023 -1.582265 -1.009377 Atomic Center 12 is at -2.163128 -1.755207 -1.377464 Atomic Center 13 is at -1.142973 -0.774538 -1.072911 Atomic Center 14 is at -6.102461 -1.383721 -0.746115 Atomic Center 15 is at -7.308501 -1.977920 1.347542 Atomic Center 16 is at -5.533493 -2.189363 1.530193 Atomic Center 17 is at 0.883999 1.043667 -0.562702 Atomic Center 18 is at -0.708964 2.061396 0.369809 Atomic Center 19 is at -5.345480 1.823500 1.287171 Atomic Center 20 is at -1.901197 -2.631692 -1.914308 Atomic Center 21 is at -6.345896 -0.757354 2.246327 Atomic Center 22 is at -8.035200 -0.200509 -0.084908 Atomic Center 23 is at 1.731339 2.273661 -0.177460 Atomic Center 24 is at 3.194565 2.100988 -0.643963 Atomic Center 25 is at 3.852720 0.917333 0.002608 Atomic Center 26 is at 5.084254 0.571311 -0.362668 Atomic Center 27 is at 5.817365 -0.704121 0.323759 Atomic Center 28 is at 1.278639 0.134206 -0.090937 Atomic Center 29 is at 0.895751 0.898994 -1.652609 Atomic Center 30 is at 1.304330 3.162568 -0.661421 Atomic Center 31 is at 1.709271 2.405397 0.912925 Atomic Center 32 is at 3.242442 1.982851 -1.736064 Atomic Center 33 is at 3.775672 2.997812 -0.387543 Atomic Center 34 is at 3.342617 0.361137 0.747429 Atomic Center 35 is at 5.589522 1.133008 -1.106882 Atomic Center 36 is at 7.133701 -0.232422 0.991383 Atomic Center 37 is at 6.182531 -1.725472 -0.780839 Atomic Center 38 is at 4.894258 -1.369027 1.378655 Atomic Center 39 is at 4.687339 -0.720572 2.097042 Atomic Center 40 is at 6.647349 -2.497884 -0.374296 ESP Fit Center 41 is at -7.676813 -2.018551 -0.314735 ESP Fit Center 42 is at -6.006389 0.484768 -1.651132 ESP Fit Center 43 is at -5.418069 -0.275135 -1.845193 ESP Fit Center 44 is at -5.712220 0.019016 -1.845193 ESP Fit Center 45 is at -6.114038 0.126683 -1.845193 ESP Fit Center 46 is at -7.037346 -1.857716 3.338225 ESP Fit Center 47 is at -6.743195 -2.151866 3.338225 ESP Fit Center 48 is at -6.341377 -2.259533 3.338225 ESP Fit Center 49 is at -5.939560 -2.151866 3.338225 ESP Fit Center 50 is at -5.645409 -1.857716 3.338225 ESP Fit Center 51 is at -7.488209 -1.670278 3.144164 ESP Fit Center 52 is at -7.333323 -2.070085 3.144164 ESP Fit Center 53 is at -7.044470 -2.386943 3.144164 ESP Fit Center 54 is at -6.660659 -2.578058 3.144164 ESP Fit Center 55 is at -6.233728 -2.617619 3.144164 ESP Fit Center 56 is at -4.856453 -1.455898 2.883002 ESP Fit Center 57 is at -7.826301 -1.455898 2.883002 ESP Fit Center 58 is at -6.958237 -2.806633 2.883002 ESP Fit Center 59 is at -6.552704 -2.925708 2.883002 ESP Fit Center 60 is at -4.646029 -1.038032 2.564776 ESP Fit Center 61 is at -8.036725 -1.038032 2.564776 ESP Fit Center 62 is at -6.960548 -3.088517 2.564776 ESP Fit Center 63 is at -6.551845 -3.189253 2.564776 ESP Fit Center 64 is at -4.446590 -1.038824 2.201713 ESP Fit Center 65 is at -4.580547 -0.641251 2.201713 ESP Fit Center 66 is at -8.003806 -0.455648 2.201713 ESP Fit Center 67 is at -6.655258 -3.370486 2.201713 ESP Fit Center 68 is at -7.904153 -0.114299 1.807768 ESP Fit Center 69 is at -8.142224 -0.456346 1.807768 ESP Fit Center 70 is at -6.445697 -3.512903 0.988389 ESP Fit Center 71 is at -6.655258 -3.370486 0.594443 ESP Fit Center 72 is at -6.551845 -3.189253 0.231381 ESP Fit Center 73 is at -6.130910 -3.189253 0.231381 ESP Fit Center 74 is at -6.958237 -2.806633 -0.086846 ESP Fit Center 75 is at -6.552704 -2.925708 -0.086846 ESP Fit Center 76 is at -7.372213 0.627822 1.871414 ESP Fit Center 77 is at -6.769857 0.965309 1.744794 ESP Fit Center 78 is at -7.168459 1.072114 1.744794 ESP Fit Center 79 is at -7.567061 0.965309 1.744794 ESP Fit Center 80 is at -7.858858 0.673512 1.744794 ESP Fit Center 81 is at -7.965663 0.274911 1.744794 ESP Fit Center 82 is at -7.062160 1.422055 1.539918 ESP Fit Center 83 is at -7.483735 1.382990 1.539918 ESP Fit Center 84 is at -7.862730 1.194274 1.539918 ESP Fit Center 85 is at -8.147959 0.881391 1.539918 ESP Fit Center 86 is at -8.300902 0.486601 1.539918 ESP Fit Center 87 is at -7.375750 1.716649 1.265741 ESP Fit Center 88 is at -7.773538 1.599848 1.265741 ESP Fit Center 89 is at -8.122306 1.375708 1.265741 ESP Fit Center 90 is at -8.393799 1.062388 1.265741 ESP Fit Center 91 is at -8.566022 0.685272 1.265741 ESP Fit Center 92 is at -7.061878 1.968971 0.934245 ESP Fit Center 93 is at -7.486522 1.942255 0.934245 ESP Fit Center 94 is at -7.891181 1.810773 0.934245 ESP Fit Center 95 is at -8.250429 1.582787 0.934245 ESP Fit Center 96 is at -8.541692 1.272623 0.934245 ESP Fit Center 97 is at -7.168459 2.138981 0.559918 ESP Fit Center 98 is at -7.583254 2.092245 0.559918 ESP Fit Center 99 is at -7.977249 1.954380 0.559918 ESP Fit Center 100 is at -8.330688 1.732300 0.559918 ESP Fit Center 101 is at -8.625848 1.437140 0.559918 ESP Fit Center 102 is at -6.646976 2.153123 0.159121 ESP Fit Center 103 is at -7.062928 2.221315 0.159121 ESP Fit Center 104 is at -7.483815 2.198495 0.159121 ESP Fit Center 105 is at -7.889956 2.085730 0.159121 ESP Fit Center 106 is at -8.262360 1.888294 0.159121 ESP Fit Center 107 is at -8.583615 1.615418 0.159121 ESP Fit Center 108 is at -8.838699 1.279861 0.159121 ESP Fit Center 109 is at -6.646976 2.153123 -0.250631 ESP Fit Center 110 is at -7.062928 2.221315 -0.250631 ESP Fit Center 111 is at -7.483815 2.198495 -0.250631 ESP Fit Center 112 is at -7.889956 2.085730 -0.250631 ESP Fit Center 113 is at -8.262360 1.888294 -0.250631 ESP Fit Center 114 is at -8.583615 1.615418 -0.250631 ESP Fit Center 115 is at -8.838699 1.279861 -0.250631 ESP Fit Center 116 is at -6.359669 1.954380 -0.651428 ESP Fit Center 117 is at -6.753664 2.092245 -0.651428 ESP Fit Center 118 is at -7.168459 2.138981 -0.651428 ESP Fit Center 119 is at -7.583254 2.092245 -0.651428 ESP Fit Center 120 is at -7.977249 1.954380 -0.651428 ESP Fit Center 121 is at -8.330688 1.732300 -0.651428 ESP Fit Center 122 is at -8.625848 1.437140 -0.651428 ESP Fit Center 123 is at -5.931101 1.436867 -1.025755 ESP Fit Center 124 is at -6.258941 1.708081 -1.025755 ESP Fit Center 125 is at -6.643931 1.889243 -1.025755 ESP Fit Center 126 is at -7.061878 1.968971 -1.025755 ESP Fit Center 127 is at -7.486522 1.942255 -1.025755 ESP Fit Center 128 is at -7.891181 1.810773 -1.025755 ESP Fit Center 129 is at -8.250429 1.582787 -1.025755 ESP Fit Center 130 is at -8.541692 1.272623 -1.025755 ESP Fit Center 131 is at -5.943120 1.062388 -1.357251 ESP Fit Center 132 is at -6.214613 1.375708 -1.357251 ESP Fit Center 133 is at -6.563381 1.599848 -1.357251 ESP Fit Center 134 is at -6.961168 1.716649 -1.357251 ESP Fit Center 135 is at -7.375750 1.716649 -1.357251 ESP Fit Center 136 is at -7.773538 1.599848 -1.357251 ESP Fit Center 137 is at -8.122306 1.375708 -1.357251 ESP Fit Center 138 is at -8.393799 1.062388 -1.357251 ESP Fit Center 139 is at -6.094196 0.691082 -1.631428 ESP Fit Center 140 is at -6.317077 1.051048 -1.631428 ESP Fit Center 141 is at -6.654942 1.306192 -1.631428 ESP Fit Center 142 is at -7.062160 1.422055 -1.631428 ESP Fit Center 143 is at -7.483735 1.382990 -1.631428 ESP Fit Center 144 is at -7.862730 1.194274 -1.631428 ESP Fit Center 145 is at -8.147959 0.881391 -1.631428 ESP Fit Center 146 is at -8.300902 0.486601 -1.631428 ESP Fit Center 147 is at -7.483735 -0.833169 -1.631428 ESP Fit Center 148 is at -6.371255 0.274911 -1.836304 ESP Fit Center 149 is at -6.478060 0.673512 -1.836304 ESP Fit Center 150 is at -6.769857 0.965309 -1.836304 ESP Fit Center 151 is at -7.168459 1.072114 -1.836304 ESP Fit Center 152 is at -7.567061 0.965309 -1.836304 ESP Fit Center 153 is at -7.858858 0.673512 -1.836304 ESP Fit Center 154 is at -7.965663 0.274911 -1.836304 ESP Fit Center 155 is at -7.858858 -0.123691 -1.836304 ESP Fit Center 156 is at -7.567061 -0.415488 -1.836304 ESP Fit Center 157 is at -7.168459 -0.522293 -1.836304 ESP Fit Center 158 is at -6.760952 0.274911 -1.962924 ESP Fit Center 159 is at -6.964706 0.627822 -1.962924 ESP Fit Center 160 is at -7.372213 0.627822 -1.962924 ESP Fit Center 161 is at -7.575966 0.274911 -1.962924 ESP Fit Center 162 is at -7.372213 -0.078001 -1.962924 ESP Fit Center 163 is at -6.964706 -0.078001 -1.962924 ESP Fit Center 164 is at -7.168459 0.274911 -2.005755 ESP Fit Center 165 is at -0.462749 1.240322 1.967875 ESP Fit Center 166 is at -0.053059 1.240322 1.927524 ESP Fit Center 167 is at -0.257904 1.595123 1.927524 ESP Fit Center 168 is at -0.872439 1.240322 1.927524 ESP Fit Center 169 is at -0.667594 0.885520 1.927524 ESP Fit Center 170 is at -0.257904 0.885520 1.927524 ESP Fit Center 171 is at 0.340886 1.240322 1.808022 ESP Fit Center 172 is at 0.233219 1.642139 1.808022 ESP Fit Center 173 is at -1.266384 1.240322 1.808022 ESP Fit Center 174 is at -1.158718 0.838504 1.808022 ESP Fit Center 175 is at -0.864567 0.544353 1.808022 ESP Fit Center 176 is at -0.462749 0.436686 1.808022 ESP Fit Center 177 is at -0.060931 0.544353 1.808022 ESP Fit Center 178 is at 0.233219 0.838504 1.808022 ESP Fit Center 179 is at 0.703948 1.240322 1.613961 ESP Fit Center 180 is at -0.782031 0.118162 1.613961 ESP Fit Center 181 is at -0.355100 0.078601 1.613961 ESP Fit Center 182 is at 0.057293 0.195937 1.613961 ESP Fit Center 183 is at 0.399451 0.454323 1.613961 ESP Fit Center 184 is at 0.625164 0.818862 1.613961 ESP Fit Center 185 is at -0.251422 -0.229488 1.352800 ESP Fit Center 186 is at 0.154111 -0.110413 1.352800 ESP Fit Center 187 is at -2.025525 2.581920 -0.541814 ESP Fit Center 188 is at -0.357712 3.177623 -0.935760 ESP Fit Center 189 is at -0.776630 3.154910 -0.935760 ESP Fit Center 190 is at -1.180871 3.042673 -0.935760 ESP Fit Center 191 is at -1.551534 2.846160 -0.935760 ESP Fit Center 192 is at -1.871287 2.574560 -0.935760 ESP Fit Center 193 is at -0.252282 2.973677 -1.298822 ESP Fit Center 194 is at -0.673216 2.973677 -1.298822 ESP Fit Center 195 is at -1.081920 2.872940 -1.298822 ESP Fit Center 196 is at -1.454639 2.677322 -1.298822 ESP Fit Center 197 is at -1.769713 2.398191 -1.298822 ESP Fit Center 198 is at -0.251422 2.710131 -1.617049 ESP Fit Center 199 is at -0.674076 2.710131 -1.617049 ESP Fit Center 200 is at -1.079609 2.591056 -1.617049 ESP Fit Center 201 is at -1.435168 2.362552 -1.617049 ESP Fit Center 202 is at -1.711947 2.043132 -1.617049 ESP Fit Center 203 is at -0.355100 2.402042 -1.878211 ESP Fit Center 204 is at -0.782031 2.362481 -1.878211 ESP Fit Center 205 is at -1.165841 2.171366 -1.878211 ESP Fit Center 206 is at -1.454695 1.854509 -1.878211 ESP Fit Center 207 is at -0.462749 2.043957 -2.072272 ESP Fit Center 208 is at -0.864567 1.936290 -2.072272 ESP Fit Center 209 is at -1.158718 1.642139 -2.072272 ESP Fit Center 210 is at -0.667594 1.595123 -2.191774 ESP Fit Center 211 is at -1.429708 0.289604 1.672215 ESP Fit Center 212 is at -1.224863 -0.065198 1.631864 ESP Fit Center 213 is at -1.429708 -0.514032 1.512362 ESP Fit Center 214 is at -1.027890 -0.406365 1.512362 ESP Fit Center 215 is at -0.733739 -0.112214 1.512362 ESP Fit Center 216 is at -1.748990 -0.832556 1.318301 ESP Fit Center 217 is at -1.322058 -0.872117 1.318301 ESP Fit Center 218 is at -0.909666 -0.754781 1.318301 ESP Fit Center 219 is at -0.567508 -0.496395 1.318301 ESP Fit Center 220 is at -1.641034 -1.180206 1.057139 ESP Fit Center 221 is at -1.218381 -1.180206 1.057139 ESP Fit Center 222 is at -0.812848 -1.061131 1.057139 ESP Fit Center 223 is at -0.457289 -0.832627 1.057139 ESP Fit Center 224 is at -0.180510 -0.513207 1.057139 ESP Fit Center 225 is at -2.147830 2.091955 -1.231421 ESP Fit Center 226 is at -2.048878 1.922223 -1.594483 ESP Fit Center 227 is at -1.641034 1.759413 -1.912710 ESP Fit Center 228 is at -2.046568 1.640338 -1.912710 ESP Fit Center 229 is at -2.402126 1.411834 -1.912710 ESP Fit Center 230 is at -1.322058 1.451324 -2.173872 ESP Fit Center 231 is at -1.748990 1.411763 -2.173872 ESP Fit Center 232 is at -2.132800 1.220648 -2.173872 ESP Fit Center 233 is at -2.421654 0.903791 -2.173872 ESP Fit Center 234 is at -2.576540 0.503984 -2.173872 ESP Fit Center 235 is at -1.027890 0.985572 -2.367932 ESP Fit Center 236 is at -1.429708 1.093239 -2.367932 ESP Fit Center 237 is at -1.831525 0.985572 -2.367932 ESP Fit Center 238 is at -2.125676 0.691421 -2.367932 ESP Fit Center 239 is at -2.577853 0.113340 2.033617 ESP Fit Center 240 is at -1.979063 0.468142 1.914115 ESP Fit Center 241 is at -3.184516 -0.227827 1.914115 ESP Fit Center 242 is at -2.782698 -0.335494 1.914115 ESP Fit Center 243 is at -2.380881 -0.227827 1.914115 ESP Fit Center 244 is at -2.086730 0.066324 1.914115 ESP Fit Center 245 is at -1.616001 0.468142 1.720054 ESP Fit Center 246 is at -3.101980 -0.654018 1.720054 ESP Fit Center 247 is at -2.675049 -0.693579 1.720054 ESP Fit Center 248 is at -2.262656 -0.576243 1.720054 ESP Fit Center 249 is at -1.920498 -0.317857 1.720054 ESP Fit Center 250 is at -1.694785 0.046682 1.720054 ESP Fit Center 251 is 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2.246327 ESP Fit Center 1172 is at -7.705044 0.230126 2.246327 ESP Fit Center 1173 is at -7.907920 -0.138904 2.246327 ESP Fit Center 1174 is at -6.765896 0.810108 1.811511 ESP Fit Center 1175 is at -8.470016 -0.200509 1.537847 ESP Fit Center 1176 is at -8.252608 -0.577071 1.537847 ESP Fit Center 1177 is at -8.762661 0.219491 1.370014 ESP Fit Center 1178 is at -8.875200 -0.200509 1.370014 ESP Fit Center 1179 is at -8.762661 -0.620509 1.370014 ESP Fit Center 1180 is at -8.751094 0.747487 1.103031 ESP Fit Center 1181 is at -9.045207 0.424860 1.103031 ESP Fit Center 1182 is at -9.202913 0.017774 1.103031 ESP Fit Center 1183 is at -9.202913 -0.418793 1.103031 ESP Fit Center 1184 is at -9.045207 -0.825879 1.103031 ESP Fit Center 1185 is at -8.751094 -1.148505 1.103031 ESP Fit Center 1186 is at -9.101734 0.789089 0.755092 ESP Fit Center 1187 is at -9.346040 0.430758 0.755092 ESP Fit Center 1188 is at -9.473872 0.016336 0.755092 ESP Fit Center 1189 is at -9.473872 -0.417354 0.755092 ESP Fit Center 1190 is at -9.346040 -0.831777 0.755092 ESP Fit Center 1191 is at -9.101734 -1.190108 0.755092 ESP Fit Center 1192 is at -9.182661 0.946952 0.349908 ESP Fit Center 1193 is at -9.440547 0.610868 0.349908 ESP Fit Center 1194 is at -9.602661 0.219491 0.349908 ESP Fit Center 1195 is at -9.657955 -0.200509 0.349908 ESP Fit Center 1196 is at -9.602661 -0.620509 0.349908 ESP Fit Center 1197 is at -9.440547 -1.011887 0.349908 ESP Fit Center 1198 is at -9.182661 -1.347971 0.349908 ESP Fit Center 1199 is at -8.846578 -1.605857 0.349908 ESP Fit Center 1200 is at -9.106072 1.093953 -0.084908 ESP Fit Center 1201 is at -9.394349 0.786970 -0.084908 ESP Fit Center 1202 is at -9.597225 0.417940 -0.084908 ESP Fit Center 1203 is at -9.701953 0.010051 -0.084908 ESP Fit Center 1204 is at -9.701953 -0.411069 -0.084908 ESP Fit Center 1205 is at -9.597225 -0.818959 -0.084908 ESP Fit Center 1206 is at -9.394349 -1.187988 -0.084908 ESP Fit Center 1207 is at -9.106072 -1.494972 -0.084908 ESP Fit Center 1208 is at -8.750509 -1.720619 -0.084908 ESP Fit Center 1209 is at -8.350001 -1.850752 -0.084908 ESP Fit Center 1210 is at -8.846578 1.204838 -0.519724 ESP Fit Center 1211 is at -9.182661 0.946952 -0.519724 ESP Fit Center 1212 is at -9.440547 0.610868 -0.519724 ESP Fit Center 1213 is at -9.602661 0.219491 -0.519724 ESP Fit Center 1214 is at -9.657955 -0.200509 -0.519724 ESP Fit Center 1215 is at -9.602661 -0.620509 -0.519724 ESP Fit Center 1216 is at -9.440547 -1.011887 -0.519724 ESP Fit Center 1217 is at -9.182661 -1.347971 -0.519724 ESP Fit Center 1218 is at -8.846578 -1.605857 -0.519724 ESP Fit Center 1219 is at -8.455200 -1.767971 -0.519724 ESP Fit Center 1220 is at -8.035200 -1.823265 -0.519724 ESP Fit Center 1221 is at -8.762661 1.059491 -0.924908 ESP Fit Center 1222 is at -9.101734 0.789089 -0.924908 ESP Fit Center 1223 is at -9.346040 0.430758 -0.924908 ESP Fit Center 1224 is at -9.473872 0.016336 -0.924908 ESP Fit Center 1225 is at -9.473872 -0.417354 -0.924908 ESP Fit Center 1226 is at -9.346040 -0.831777 -0.924908 ESP Fit Center 1227 is at -9.101734 -1.190108 -0.924908 ESP Fit Center 1228 is at -8.762661 -1.460509 -0.924908 ESP Fit Center 1229 is at -8.358951 -1.618954 -0.924908 ESP Fit Center 1230 is at -7.926474 -1.651364 -0.924908 ESP Fit Center 1231 is at -8.751094 0.747487 -1.272848 ESP Fit Center 1232 is at -9.045207 0.424860 -1.272848 ESP Fit Center 1233 is at -9.202913 0.017774 -1.272848 ESP Fit Center 1234 is at -9.202913 -0.418793 -1.272848 ESP Fit Center 1235 is at -9.045207 -0.825879 -1.272848 ESP Fit Center 1236 is at -8.751094 -1.148505 -1.272848 ESP Fit Center 1237 is at -8.360295 -1.343100 -1.272848 ESP Fit Center 1238 is at -7.925591 -1.383381 -1.272848 ESP Fit Center 1239 is at -8.455200 0.526952 -1.539831 ESP Fit Center 1240 is at -8.762661 0.219491 -1.539831 ESP Fit Center 1241 is at -8.875200 -0.200509 -1.539831 ESP Fit Center 1242 is at -8.762661 -0.620509 -1.539831 ESP Fit Center 1243 is at -8.455200 -0.927971 -1.539831 ESP Fit Center 1244 is at -8.035200 -1.040509 -1.539831 ESP Fit Center 1245 is at -7.615200 -0.927971 -1.539831 ESP Fit Center 1246 is at -8.252608 0.176052 -1.707664 ESP Fit Center 1247 is at -8.470016 -0.200509 -1.707664 ESP Fit Center 1248 is at -8.252608 -0.577071 -1.707664 ESP Fit Center 1249 is at -7.817792 -0.577071 -1.707664 ESP Fit Center 1250 is at -8.035200 -0.200509 -1.764908 ESP Fit Center 1251 is at 2.640120 3.987804 0.626176 ESP Fit Center 1252 is at 2.250383 4.143090 0.626176 ESP Fit Center 1253 is at 1.836376 4.210963 0.626176 ESP Fit Center 1254 is at 2.446666 4.205102 0.232230 ESP Fit Center 1255 is at 2.534974 4.213808 -0.177460 ESP Fit Center 1256 is at 3.399410 2.455789 1.415686 ESP Fit Center 1257 is at 3.596383 2.796956 1.296184 ESP Fit Center 1258 is at 2.678309 4.094887 -1.053653 ESP Fit Center 1259 is at 2.880684 4.015576 -1.447599 ESP Fit Center 1260 is at 4.889913 2.518854 -1.810661 ESP Fit Center 1261 is at 4.740648 2.912434 -1.810661 ESP Fit Center 1262 is at 3.405033 3.834343 -1.810661 ESP Fit Center 1263 is at 2.984098 3.834343 -1.810661 ESP Fit Center 1264 is at 2.575395 3.733607 -1.810661 ESP Fit Center 1265 is at 4.262409 0.917333 2.062257 ESP Fit Center 1266 is at 4.057565 1.272134 2.062257 ESP Fit Center 1267 is at 4.548688 1.319150 1.942755 ESP Fit Center 1268 is at 4.254537 1.613301 1.942755 ESP Fit Center 1269 is at 3.852720 1.720968 1.942755 ESP Fit Center 1270 is at 3.450902 1.613301 1.942755 ESP Fit Center 1271 is at 4.940633 1.338793 1.748694 ESP Fit Center 1272 is at 4.714920 1.703332 1.748694 ESP Fit Center 1273 is at 4.372762 1.961718 1.748694 ESP Fit Center 1274 is at 3.960369 2.079053 1.748694 ESP Fit Center 1275 is at 3.533438 2.039492 1.748694 ESP Fit Center 1276 is at 3.149628 1.848378 1.748694 ESP Fit Center 1277 is at 5.101918 1.720143 1.487532 ESP Fit Center 1278 is at 4.825138 2.039564 1.487532 ESP Fit Center 1279 is at 4.469580 2.268067 1.487532 ESP Fit Center 1280 is at 4.064047 2.387143 1.487532 ESP Fit Center 1281 is at 3.641393 2.387143 1.487532 ESP Fit Center 1282 is at 5.159684 2.075202 1.169305 ESP Fit Center 1283 is at 4.844610 2.354334 1.169305 ESP Fit Center 1284 is at 4.471891 2.549952 1.169305 ESP Fit Center 1285 is at 5.108744 2.396039 0.806243 ESP Fit Center 1286 is at 2.945662 -0.931829 -0.407082 ESP Fit Center 1287 is at 3.336464 -1.076566 -0.407082 ESP Fit Center 1288 is at 2.763934 -0.688506 -0.801027 ESP Fit Center 1289 is at 3.134597 -0.885019 -0.801027 ESP Fit Center 1290 is at 3.538839 -0.997256 -0.801027 ESP Fit Center 1291 is at 2.545756 -0.240536 -1.164090 ESP Fit Center 1292 is at 2.860830 -0.519668 -1.164090 ESP Fit Center 1293 is at 3.233549 -0.715286 -1.164090 ESP Fit Center 1294 is at 3.642252 -0.816022 -1.164090 ESP Fit Center 1295 is at 2.603522 0.114522 -1.482316 ESP Fit Center 1296 is at 2.880301 -0.204898 -1.482316 ESP Fit Center 1297 is at 3.235860 -0.433402 -1.482316 ESP Fit Center 1298 is at 3.641393 -0.552477 -1.482316 ESP Fit Center 1299 is at 2.860774 0.303146 -1.743478 ESP Fit Center 1300 is at 3.149628 -0.013712 -1.743478 ESP Fit Center 1301 is at 3.533438 -0.204827 -1.743478 ESP Fit Center 1302 is at 3.450902 0.221364 -1.937539 ESP Fit Center 1303 is at 5.604296 1.615696 1.383418 ESP Fit Center 1304 is at 6.056673 1.693542 1.122256 ESP Fit Center 1305 is at 5.701114 1.922046 1.122256 ESP Fit Center 1306 is at 5.295581 2.041121 1.122256 ESP Fit Center 1307 is at 6.391218 1.729181 0.804029 ESP Fit Center 1308 is at 6.076144 2.008312 0.804029 ESP Fit Center 1309 is at 5.703425 2.203930 0.804029 ESP Fit Center 1310 is at 5.294721 2.304666 0.804029 ESP Fit Center 1311 is at 6.628792 1.745438 0.440967 ESP Fit Center 1312 is at 6.340279 2.050018 0.440967 ESP Fit Center 1313 is at 5.993035 2.285454 0.440967 ESP Fit Center 1314 is at 5.603298 2.440740 0.440967 ESP Fit Center 1315 is at 5.189291 2.508613 0.440967 ESP Fit Center 1316 is at 6.774739 1.747923 0.047022 ESP Fit Center 1317 is at 6.503284 2.064130 0.047022 ESP Fit Center 1318 is at 6.173734 2.319221 0.047022 ESP Fit Center 1319 is at 5.799581 2.502752 0.047022 ESP Fit Center 1320 is at 5.396142 2.607209 0.047022 ESP Fit Center 1321 is at 3.777290 -0.586558 -1.529366 ESP Fit Center 1322 is at 4.092364 -0.865690 -1.529366 ESP Fit Center 1323 is at 3.835056 -0.231499 -1.847592 ESP Fit Center 1324 is at 4.111835 -0.550920 -1.847592 ESP Fit Center 1325 is at 4.467394 -0.779423 -1.847592 ESP Fit Center 1326 is at 3.937422 0.356931 -2.108754 ESP Fit Center 1327 is at 4.092308 -0.042876 -2.108754 ESP Fit Center 1328 is at 4.381162 -0.359733 -2.108754 ESP Fit Center 1329 is at 4.764972 -0.550848 -2.108754 ESP Fit Center 1330 is at 4.280619 0.571311 -2.302815 ESP Fit Center 1331 is at 4.388286 0.169494 -2.302815 ESP Fit Center 1332 is at 4.682436 -0.124657 -2.302815 ESP Fit Center 1333 is at 5.084254 -0.232324 -2.302815 ESP Fit Center 1334 is at 5.486072 -0.124657 -2.302815 ESP Fit Center 1335 is at 4.674564 0.571311 -2.422317 ESP Fit Center 1336 is at 4.879409 0.216510 -2.422317 ESP Fit Center 1337 is at 6.232144 -0.704121 2.809390 ESP Fit Center 1338 is at 6.525984 -1.113242 2.707219 ESP Fit Center 1339 is at 6.025637 0.477046 2.540033 ESP Fit Center 1340 is at 6.736149 -1.475072 2.540033 ESP Fit Center 1341 is at 5.711739 0.840087 2.312394 ESP Fit Center 1342 is at 6.529461 -2.078404 2.312394 ESP Fit Center 1343 is at 6.873832 -1.835320 2.312394 ESP Fit Center 1344 is at 6.139313 1.121737 2.030509 ESP Fit Center 1345 is at 5.709563 1.146767 2.030509 ESP Fit Center 1346 is at 5.285625 1.072015 2.030509 ESP Fit Center 1347 is at 6.551707 -2.406515 2.030509 ESP Fit Center 1348 is at 6.924512 -2.191276 2.030509 ESP Fit Center 1349 is at 7.237630 -1.895864 2.030509 ESP Fit Center 1350 is at 6.136826 1.381211 1.702069 ESP Fit Center 1351 is at 5.710513 1.402831 1.702069 ESP Fit Center 1352 is at 5.288574 1.338193 1.702069 ESP Fit Center 1353 is at 6.550061 -2.682458 1.702069 ESP Fit Center 1354 is at 6.933299 -2.494471 1.702069 ESP Fit Center 1355 is at 7.270851 -2.233187 1.702069 ESP Fit Center 1356 is at 6.030297 1.593784 1.336032 ESP Fit Center 1357 is at 6.030297 -3.002025 1.336032 ESP Fit Center 1358 is at 6.448911 -2.923772 1.336032 ESP Fit Center 1359 is at 6.846017 -2.769933 1.336032 ESP Fit Center 1360 is at 7.208095 -2.545744 1.336032 ESP Fit Center 1361 is at 7.522812 -2.258841 1.336032 ESP Fit Center 1362 is at 5.817365 -3.147009 0.942383 ESP Fit Center 1363 is at 7.688727 -2.274379 0.942383 ESP Fit Center 1364 is at 8.009847 -1.928914 0.531859 ESP Fit Center 1365 is at 3.387008 -1.336936 0.115660 ESP Fit Center 1366 is at 4.686727 -2.946608 0.115660 ESP Fit Center 1367 is at 5.081972 -3.105431 0.115660 ESP Fit Center 1368 is at 7.038810 1.411483 -0.294864 ESP Fit Center 1369 is at 3.411590 -1.128324 -0.294864 ESP Fit Center 1370 is at 3.521801 -1.539638 -0.294864 ESP Fit Center 1371 is at 3.701762 -1.925565 -0.294864 ESP Fit Center 1372 is at 3.946004 -2.274379 -0.294864 ESP Fit Center 1373 is at 4.247107 -2.575482 -0.294864 ESP Fit Center 1374 is at 4.595921 -2.819724 -0.294864 ESP Fit Center 1375 is at 8.112930 -1.539638 -0.294864 ESP Fit Center 1376 is at 8.125114 -0.704121 -0.688513 ESP Fit Center 1377 is at 7.522812 0.850600 -0.688513 ESP Fit Center 1378 is at 3.548910 -1.128168 -0.688513 ESP Fit Center 1379 is at 3.665454 -1.537776 -0.688513 ESP Fit Center 1380 is at 3.855278 -1.918994 -0.688513 ESP Fit Center 1381 is at 4.111918 -2.258841 -0.688513 ESP Fit Center 1382 is at 8.085820 -1.128168 -0.688513 ESP Fit Center 1383 is at 7.927025 -0.704121 -1.054550 ESP Fit Center 1384 is at 7.883840 -0.279449 -1.054550 ESP Fit Center 1385 is at 7.756053 0.127836 -1.054550 ESP Fit Center 1386 is at 7.548897 0.501061 -1.054550 ESP Fit Center 1387 is at 7.270851 0.824945 -1.054550 ESP Fit Center 1388 is at 3.718530 -0.917551 -1.054550 ESP Fit Center 1389 is at 3.804456 -1.335675 -1.054550 ESP Fit Center 1390 is at 3.972792 -1.727942 -1.054550 ESP Fit Center 1391 is at 4.216644 -2.078295 -1.054550 ESP Fit Center 1392 is at 7.621414 -0.276553 -1.382990 ESP Fit Center 1393 is at 7.474182 0.127964 -1.382990 ESP Fit Center 1394 is at 7.237630 0.487623 -1.382990 ESP Fit Center 1395 is at 3.975877 -0.919360 -1.382990 ESP Fit Center 1396 is at 4.075152 -1.338234 -1.382990 ESP Fit Center 1397 is at 4.268351 -1.722923 -1.382990 ESP Fit Center 1398 is at 7.307784 -0.286525 -1.664875 ESP Fit Center 1399 is at 7.139849 0.100100 -1.664875 ESP Fit Center 1400 is at 4.283966 -0.914881 -1.664875 ESP Fit Center 1401 is at 4.397691 -1.320772 -1.664875 ESP Fit Center 1402 is at 6.944421 -0.293906 -1.892514 ESP Fit Center 1403 is at 6.736149 0.066831 -1.892514 ESP Fit Center 1404 is at 4.999123 -0.704121 -2.059700 ESP Fit Center 1405 is at 1.278639 0.134206 1.589063 ESP Fit Center 1406 is at 1.713455 0.134206 1.531818 ESP Fit Center 1407 is at 1.496047 0.510768 1.531818 ESP Fit Center 1408 is at 1.061231 0.510768 1.531818 ESP Fit Center 1409 is at 0.843823 0.134206 1.531818 ESP Fit Center 1410 is at 1.061231 -0.242356 1.531818 ESP Fit Center 1411 is at 1.496047 -0.242356 1.531818 ESP Fit Center 1412 is at 0.551178 -0.285794 1.363985 ESP Fit Center 1413 is at 0.858639 -0.593255 1.363985 ESP Fit Center 1414 is at 1.278639 -0.705794 1.363985 ESP Fit Center 1415 is at 1.698639 -0.593255 1.363985 ESP Fit Center 1416 is at 0.268633 -0.491163 1.097002 ESP Fit Center 1417 is at 0.562746 -0.813790 1.097002 ESP Fit Center 1418 is at 0.953544 -1.008384 1.097002 ESP Fit Center 1419 is at 1.388248 -1.048666 1.097002 ESP Fit Center 1420 is at 1.808149 -0.929194 1.097002 ESP Fit Center 1421 is at 0.212105 -0.855393 0.749063 ESP Fit Center 1422 is at 0.551178 -1.125794 0.749063 ESP Fit Center 1423 is at 0.954888 -1.284239 0.749063 ESP Fit Center 1424 is at 1.387366 -1.316648 0.749063 ESP Fit Center 1425 is at 1.810182 -1.220143 0.749063 ESP Fit Center 1426 is at 2.185768 -1.003298 0.749063 ESP Fit Center 1427 is at 0.467261 -1.271141 0.343879 ESP Fit Center 1428 is at 0.858639 -1.433255 0.343879 ESP Fit Center 1429 is at 1.278639 -1.488549 0.343879 ESP Fit Center 1430 is at 1.698639 -1.433255 0.343879 ESP Fit Center 1431 is at 2.090017 -1.271141 0.343879 ESP Fit Center 1432 is at 2.426100 -1.013255 0.343879 ESP Fit Center 1433 is at 0.963838 -1.516036 -0.090937 ESP Fit Center 1434 is at 1.384127 -1.542479 -0.090937 ESP Fit Center 1435 is at 1.797788 -1.463569 -0.090937 ESP Fit Center 1436 is at 2.178828 -1.284265 -0.090937 ESP Fit Center 1437 is at 2.503306 -1.015833 -0.090937 ESP Fit Center 1438 is at 0.858639 -1.433255 -0.525753 ESP Fit Center 1439 is at 1.278639 -1.488549 -0.525753 ESP Fit Center 1440 is at 1.698639 -1.433255 -0.525753 ESP Fit Center 1441 is at 2.090017 -1.271141 -0.525753 ESP Fit Center 1442 is at 2.426100 -1.013255 -0.525753 ESP Fit Center 1443 is at 0.954888 -1.284239 -0.930937 ESP Fit Center 1444 is at 1.387366 -1.316648 -0.930937 ESP Fit Center 1445 is at 1.810182 -1.220143 -0.930937 ESP Fit Center 1446 is at 2.185768 -1.003298 -0.930937 ESP Fit Center 1447 is at 2.480753 -0.685381 -0.930937 ESP Fit Center 1448 is at 0.953544 -1.008384 -1.278877 ESP Fit Center 1449 is at 1.388248 -1.048666 -1.278877 ESP Fit Center 1450 is at 1.808149 -0.929194 -1.278877 ESP Fit Center 1451 is at 2.156537 -0.666103 -1.278877 ESP Fit Center 1452 is at 2.386360 -0.294927 -1.278877 ESP Fit Center 1453 is at 1.001239 -0.777691 -1.652609 ESP Fit Center 1454 is at 1.414899 -0.698781 -1.652609 ESP Fit Center 1455 is at 1.795940 -0.519477 -1.652609 ESP Fit Center 1456 is at 0.475751 2.466456 -2.087425 ESP Fit Center 1457 is at 0.084373 2.304342 -2.087425 ESP Fit Center 1458 is at -0.251710 2.046456 -2.087425 ESP Fit Center 1459 is at 0.895751 -0.723761 -2.087425 ESP Fit Center 1460 is at 1.315751 -0.668467 -2.087425 ESP Fit Center 1461 is at 1.707129 -0.506353 -2.087425 ESP Fit Center 1462 is at 2.043212 -0.248467 -2.087425 ESP Fit Center 1463 is at 2.301098 0.087617 -2.087425 ESP Fit Center 1464 is at 2.463212 0.478994 -2.087425 ESP Fit Center 1465 is at 1.427294 2.253344 -2.492609 ESP Fit Center 1466 is at 1.004477 2.349849 -2.492609 ESP Fit Center 1467 is at 0.572000 2.317439 -2.492609 ESP Fit Center 1468 is at 0.168290 2.158994 -2.492609 ESP Fit Center 1469 is at -0.170783 1.888593 -2.492609 ESP Fit Center 1470 is at -0.415089 1.530262 -2.492609 ESP Fit Center 1471 is at -0.542922 1.115839 -2.492609 ESP Fit Center 1472 is at -0.542922 0.682149 -2.492609 ESP Fit Center 1473 is at 0.572000 -0.519450 -2.492609 ESP Fit Center 1474 is at 1.004477 -0.551860 -2.492609 ESP Fit Center 1475 is at 1.427294 -0.455355 -2.492609 ESP Fit Center 1476 is at 1.802880 -0.238510 -2.492609 ESP Fit Center 1477 is at 2.097864 0.079407 -2.492609 ESP Fit Center 1478 is at 2.286035 0.470148 -2.492609 ESP Fit Center 1479 is at 2.083690 0.898994 -2.840548 ESP Fit Center 1480 is at 2.003471 1.328128 -2.840548 ESP Fit Center 1481 is at 1.773649 1.699304 -2.840548 ESP Fit Center 1482 is at 1.425261 1.962394 -2.840548 ESP Fit Center 1483 is at 1.005360 2.081866 -2.840548 ESP Fit Center 1484 is at 0.570656 2.041585 -2.840548 ESP Fit Center 1485 is at 0.179857 1.846990 -2.840548 ESP Fit Center 1486 is at -0.114256 1.524364 -2.840548 ESP Fit Center 1487 is at -0.271962 1.117278 -2.840548 ESP Fit Center 1488 is at -0.271962 0.680711 -2.840548 ESP Fit Center 1489 is at -0.114256 0.273625 -2.840548 ESP Fit Center 1490 is at 0.179857 -0.049002 -2.840548 ESP Fit Center 1491 is at 0.570656 -0.243596 -2.840548 ESP Fit Center 1492 is at 1.005360 -0.283877 -2.840548 ESP Fit Center 1493 is at 1.425261 -0.164405 -2.840548 ESP Fit Center 1494 is at 1.773649 0.098685 -2.840548 ESP Fit Center 1495 is at 2.003471 0.469861 -2.840548 ESP Fit Center 1496 is at 1.735751 0.898994 -3.107531 ESP Fit Center 1497 is at 1.623212 1.318994 -3.107531 ESP Fit Center 1498 is at 1.315751 1.626456 -3.107531 ESP Fit Center 1499 is at 0.895751 1.738994 -3.107531 ESP Fit Center 1500 is at 0.475751 1.626456 -3.107531 ESP Fit Center 1501 is at 0.168290 1.318994 -3.107531 ESP Fit Center 1502 is at 0.055751 0.898994 -3.107531 ESP Fit Center 1503 is at 0.168290 0.478994 -3.107531 ESP Fit Center 1504 is at 0.475751 0.171533 -3.107531 ESP Fit Center 1505 is at 0.895751 0.058994 -3.107531 ESP Fit Center 1506 is at 1.315751 0.171533 -3.107531 ESP Fit Center 1507 is at 1.623212 0.478994 -3.107531 ESP Fit Center 1508 is at 1.330567 0.898994 -3.275364 ESP Fit Center 1509 is at 1.113159 1.275556 -3.275364 ESP Fit Center 1510 is at 0.678343 1.275556 -3.275364 ESP Fit Center 1511 is at 0.460935 0.898994 -3.275364 ESP Fit Center 1512 is at 0.678343 0.522433 -3.275364 ESP Fit Center 1513 is at 1.113159 0.522433 -3.275364 ESP Fit Center 1514 is at 0.895751 0.898994 -3.332609 ESP Fit Center 1515 is at 1.413939 4.345439 0.526518 ESP Fit Center 1516 is at 0.979235 4.305158 0.526518 ESP Fit Center 1517 is at 0.588437 4.110564 0.526518 ESP Fit Center 1518 is at 0.294324 3.787937 0.526518 ESP Fit Center 1519 is at 2.211459 4.300072 0.178579 ESP Fit Center 1520 is at 1.835873 4.516917 0.178579 ESP Fit Center 1521 is at 1.413056 4.613422 0.178579 ESP Fit Center 1522 is at 0.980579 4.581012 0.178579 ESP Fit Center 1523 is at 0.576869 4.422568 0.178579 ESP Fit Center 1524 is at 0.237796 4.152166 0.178579 ESP Fit Center 1525 is at -0.006510 3.793835 0.178579 ESP Fit Center 1526 is at 2.451791 4.310029 -0.226605 ESP Fit Center 1527 is at 2.115708 4.567915 -0.226605 ESP Fit Center 1528 is at 1.724330 4.730029 -0.226605 ESP Fit Center 1529 is at 1.304330 4.785323 -0.226605 ESP Fit Center 1530 is at 0.884330 4.730029 -0.226605 ESP Fit Center 1531 is at 0.492952 4.567915 -0.226605 ESP Fit Center 1532 is at 0.156869 4.310029 -0.226605 ESP Fit Center 1533 is at -0.101017 3.973945 -0.226605 ESP Fit Center 1534 is at -0.263131 3.582568 -0.226605 ESP Fit Center 1535 is at 2.528997 4.312607 -0.661421 ESP Fit Center 1536 is at 2.204519 4.581039 -0.661421 ESP Fit Center 1537 is at 1.823479 4.760343 -0.661421 ESP Fit Center 1538 is at 1.409818 4.839252 -0.661421 ESP Fit Center 1539 is at 0.989529 4.812810 -0.661421 ESP Fit Center 1540 is at 0.589021 4.682677 -0.661421 ESP Fit Center 1541 is at 0.233458 4.457030 -0.661421 ESP Fit Center 1542 is at -0.054819 4.150047 -0.661421 ESP Fit Center 1543 is at -0.257695 3.781017 -0.661421 ESP Fit Center 1544 is at -0.362423 3.373127 -0.661421 ESP Fit Center 1545 is at 2.451791 4.310029 -1.096237 ESP Fit Center 1546 is at 2.115708 4.567915 -1.096237 ESP Fit Center 1547 is at 1.724330 4.730029 -1.096237 ESP Fit Center 1548 is at 1.304330 4.785323 -1.096237 ESP Fit Center 1549 is at 0.884330 4.730029 -1.096237 ESP Fit Center 1550 is at 0.492952 4.567915 -1.096237 ESP Fit Center 1551 is at 0.156869 4.310029 -1.096237 ESP Fit Center 1552 is at -0.101017 3.973945 -1.096237 ESP Fit Center 1553 is at -0.263131 3.582568 -1.096237 ESP Fit Center 1554 is at -0.318425 3.162568 -1.096237 ESP Fit Center 1555 is at 2.506443 3.982155 -1.501421 ESP Fit Center 1556 is at 2.211459 4.300072 -1.501421 ESP Fit Center 1557 is at 1.835873 4.516917 -1.501421 ESP Fit Center 1558 is at 1.413056 4.613422 -1.501421 ESP Fit Center 1559 is at 0.980579 4.581012 -1.501421 ESP Fit Center 1560 is at 0.576869 4.422568 -1.501421 ESP Fit Center 1561 is at 0.237796 4.152166 -1.501421 ESP Fit Center 1562 is at -0.006510 3.793835 -1.501421 ESP Fit Center 1563 is at -0.134342 3.379413 -1.501421 ESP Fit Center 1564 is at -0.134342 2.945723 -1.501421 ESP Fit Center 1565 is at 2.182228 3.962877 -1.849361 ESP Fit Center 1566 is at 1.833840 4.225967 -1.849361 ESP Fit Center 1567 is at 1.413939 4.345439 -1.849361 ESP Fit Center 1568 is at 0.979235 4.305158 -1.849361 ESP Fit Center 1569 is at 0.588437 4.110564 -1.849361 ESP Fit Center 1570 is at 0.294324 3.787937 -1.849361 ESP Fit Center 1571 is at 0.136618 3.380851 -1.849361 ESP Fit Center 1572 is at 0.136618 2.944284 -1.849361 ESP Fit Center 1573 is at 2.031791 3.582568 -2.116344 ESP Fit Center 1574 is at 1.724330 3.890029 -2.116344 ESP Fit Center 1575 is at 1.304330 4.002568 -2.116344 ESP Fit Center 1576 is at 0.884330 3.890029 -2.116344 ESP Fit Center 1577 is at 0.576869 3.582568 -2.116344 ESP Fit Center 1578 is at 0.464330 3.162568 -2.116344 ESP Fit Center 1579 is at 0.576869 2.742568 -2.116344 ESP Fit Center 1580 is at 1.739146 3.162568 -2.284177 ESP Fit Center 1581 is at 1.521738 3.539129 -2.284177 ESP Fit Center 1582 is at 1.086922 3.539129 -2.284177 ESP Fit Center 1583 is at 0.869514 3.162568 -2.284177 ESP Fit Center 1584 is at 1.086922 2.786006 -2.284177 ESP Fit Center 1585 is at 1.521738 2.786006 -2.284177 ESP Fit Center 1586 is at 1.304330 3.162568 -2.341421 ESP Fit Center 1587 is at 1.709271 2.405397 2.592925 ESP Fit Center 1588 is at 2.144087 2.405397 2.535680 ESP Fit Center 1589 is at 1.926679 2.781959 2.535680 ESP Fit Center 1590 is at 1.491863 2.781959 2.535680 ESP Fit Center 1591 is at 1.274455 2.405397 2.535680 ESP Fit Center 1592 is at 1.491863 2.028836 2.535680 ESP Fit Center 1593 is at 1.926679 2.028836 2.535680 ESP Fit Center 1594 is at 2.549271 2.405397 2.367847 ESP Fit Center 1595 is at 2.436732 2.825397 2.367847 ESP Fit Center 1596 is at 2.129271 3.132859 2.367847 ESP Fit Center 1597 is at 1.709271 3.245397 2.367847 ESP Fit Center 1598 is at 1.289271 3.132859 2.367847 ESP Fit Center 1599 is at 0.981810 2.825397 2.367847 ESP Fit Center 1600 is at 0.869271 2.405397 2.367847 ESP Fit Center 1601 is at 0.981810 1.985397 2.367847 ESP Fit Center 1602 is at 1.289271 1.677936 2.367847 ESP Fit Center 1603 is at 1.709271 1.565397 2.367847 ESP Fit Center 1604 is at 2.129271 1.677936 2.367847 ESP Fit Center 1605 is at 2.436732 1.985397 2.367847 ESP Fit Center 1606 is at 2.897210 2.405397 2.100864 ESP Fit Center 1607 is at 2.816991 2.834531 2.100864 ESP Fit Center 1608 is at 2.587169 3.205707 2.100864 ESP Fit Center 1609 is at 2.238781 3.468797 2.100864 ESP Fit Center 1610 is at 1.818880 3.588269 2.100864 ESP Fit Center 1611 is at 1.384176 3.547988 2.100864 ESP Fit Center 1612 is at 0.993377 3.353393 2.100864 ESP Fit Center 1613 is at 0.699264 3.030767 2.100864 ESP Fit Center 1614 is at 0.541558 2.623681 2.100864 ESP Fit Center 1615 is at 0.541558 2.187114 2.100864 ESP Fit Center 1616 is at 0.699264 1.780028 2.100864 ESP Fit Center 1617 is at 0.993377 1.457401 2.100864 ESP Fit Center 1618 is at 1.384176 1.262807 2.100864 ESP Fit Center 1619 is at 1.818880 1.222526 2.100864 ESP Fit Center 1620 is at 2.238781 1.341998 2.100864 ESP Fit Center 1621 is at 2.587169 1.605088 2.100864 ESP Fit Center 1622 is at 2.816991 1.976264 2.100864 ESP Fit Center 1623 is at 3.164194 2.405397 1.752925 ESP Fit Center 1624 is at 3.099555 2.834243 1.752925 ESP Fit Center 1625 is at 2.911384 3.224985 1.752925 ESP Fit Center 1626 is at 2.616400 3.542902 1.752925 ESP Fit Center 1627 is at 2.240814 3.759747 1.752925 ESP Fit Center 1628 is at 1.817997 3.856252 1.752925 ESP Fit Center 1629 is at 1.385520 3.823842 1.752925 ESP Fit Center 1630 is at 0.981810 3.665397 1.752925 ESP Fit Center 1631 is at 0.642737 3.394996 1.752925 ESP Fit Center 1632 is at 0.398431 3.036665 1.752925 ESP Fit Center 1633 is at 0.270598 2.622242 1.752925 ESP Fit Center 1634 is at 0.270598 2.188552 1.752925 ESP Fit Center 1635 is at 0.398431 1.774130 1.752925 ESP Fit Center 1636 is at 0.642737 1.415799 1.752925 ESP Fit Center 1637 is at 0.981810 1.145397 1.752925 ESP Fit Center 1638 is at 1.385520 0.986953 1.752925 ESP Fit Center 1639 is at 1.817997 0.954543 1.752925 ESP Fit Center 1640 is at 3.099555 1.976551 1.752925 ESP Fit Center 1641 is at 3.276732 2.825397 1.347741 ESP Fit Center 1642 is at 3.114618 3.216775 1.347741 ESP Fit Center 1643 is at 2.856732 3.552859 1.347741 ESP Fit Center 1644 is at 2.520649 3.810745 1.347741 ESP Fit Center 1645 is at 2.129271 3.972859 1.347741 ESP Fit Center 1646 is at 1.709271 4.028153 1.347741 ESP Fit Center 1647 is at 1.289271 3.972859 1.347741 ESP Fit Center 1648 is at 0.897893 3.810745 1.347741 ESP Fit Center 1649 is at 0.561810 3.552859 1.347741 ESP Fit Center 1650 is at 0.303923 3.216775 1.347741 ESP Fit Center 1651 is at 2.228419 4.003172 0.912925 ESP Fit Center 1652 is at 1.814759 4.082082 0.912925 ESP Fit Center 1653 is at 1.394470 4.055640 0.912925 ESP Fit Center 1654 is at 0.993962 3.925507 0.912925 ESP Fit Center 1655 is at 0.638399 3.699860 0.912925 ESP Fit Center 1656 is at 4.809903 2.402851 -2.170880 ESP Fit Center 1657 is at 4.647789 2.794229 -2.170880 ESP Fit Center 1658 is at 4.389903 3.130313 -2.170880 ESP Fit Center 1659 is at 4.053820 3.388199 -2.170880 ESP Fit Center 1660 is at 3.662442 3.550313 -2.170880 ESP Fit Center 1661 is at 3.242442 3.605607 -2.170880 ESP Fit Center 1662 is at 2.822442 3.550313 -2.170880 ESP Fit Center 1663 is at 2.431064 3.388199 -2.170880 ESP Fit Center 1664 is at 2.094981 3.130313 -2.170880 ESP Fit Center 1665 is at 2.822442 0.415390 -2.170880 ESP Fit Center 1666 is at 3.242442 0.360096 -2.170880 ESP Fit Center 1667 is at 3.662442 0.415390 -2.170880 ESP Fit Center 1668 is at 4.697365 1.982851 -2.576064 ESP Fit Center 1669 is at 4.632727 2.411697 -2.576064 ESP Fit Center 1670 is at 4.444556 2.802438 -2.576064 ESP Fit Center 1671 is at 4.149572 3.120356 -2.576064 ESP Fit Center 1672 is at 3.773985 3.337200 -2.576064 ESP Fit Center 1673 is at 3.351169 3.433706 -2.576064 ESP Fit Center 1674 is at 2.918691 3.401296 -2.576064 ESP Fit Center 1675 is at 2.514981 3.242851 -2.576064 ESP Fit Center 1676 is at 2.175908 2.972450 -2.576064 ESP Fit Center 1677 is at 1.931602 2.614118 -2.576064 ESP Fit Center 1678 is at 1.803770 2.199696 -2.576064 ESP Fit Center 1679 is at 2.514981 0.722851 -2.576064 ESP Fit Center 1680 is at 2.918691 0.564406 -2.576064 ESP Fit Center 1681 is at 3.351169 0.531997 -2.576064 ESP Fit Center 1682 is at 3.773985 0.628502 -2.576064 ESP Fit Center 1683 is at 4.149572 0.845347 -2.576064 ESP Fit Center 1684 is at 4.444556 1.163264 -2.576064 ESP Fit Center 1685 is at 4.632727 1.554005 -2.576064 ESP Fit Center 1686 is at 4.430381 1.982851 -2.924004 ESP Fit Center 1687 is at 4.350163 2.411984 -2.924004 ESP Fit Center 1688 is at 4.120340 2.783161 -2.924004 ESP Fit Center 1689 is at 3.771952 3.046251 -2.924004 ESP Fit Center 1690 is at 3.352051 3.165723 -2.924004 ESP Fit Center 1691 is at 2.917347 3.125442 -2.924004 ESP Fit Center 1692 is at 2.526549 2.930847 -2.924004 ESP Fit Center 1693 is at 2.232436 2.608221 -2.924004 ESP Fit Center 1694 is at 2.074730 2.201134 -2.924004 ESP Fit Center 1695 is at 2.074730 1.764568 -2.924004 ESP Fit Center 1696 is at 2.232436 1.357482 -2.924004 ESP Fit Center 1697 is at 2.526549 1.034855 -2.924004 ESP Fit Center 1698 is at 2.917347 0.840261 -2.924004 ESP Fit Center 1699 is at 3.352051 0.799979 -2.924004 ESP Fit Center 1700 is at 3.771952 0.919451 -2.924004 ESP Fit Center 1701 is at 4.120340 1.182542 -2.924004 ESP Fit Center 1702 is at 4.350163 1.553718 -2.924004 ESP Fit Center 1703 is at 4.082442 1.982851 -3.190987 ESP Fit Center 1704 is at 3.969903 2.402851 -3.190987 ESP Fit Center 1705 is at 3.662442 2.710313 -3.190987 ESP Fit Center 1706 is at 3.242442 2.822851 -3.190987 ESP Fit Center 1707 is at 2.822442 2.710313 -3.190987 ESP Fit Center 1708 is at 2.514981 2.402851 -3.190987 ESP Fit Center 1709 is at 2.402442 1.982851 -3.190987 ESP Fit Center 1710 is at 2.514981 1.562851 -3.190987 ESP Fit Center 1711 is at 2.822442 1.255390 -3.190987 ESP Fit Center 1712 is at 3.242442 1.142851 -3.190987 ESP Fit Center 1713 is at 3.662442 1.255390 -3.190987 ESP Fit Center 1714 is at 3.969903 1.562851 -3.190987 ESP Fit Center 1715 is at 3.677258 1.982851 -3.358820 ESP Fit Center 1716 is at 3.459850 2.359413 -3.358820 ESP Fit Center 1717 is at 3.025034 2.359413 -3.358820 ESP Fit Center 1718 is at 2.807626 1.982851 -3.358820 ESP Fit Center 1719 is at 3.025034 1.606289 -3.358820 ESP Fit Center 1720 is at 3.459850 1.606289 -3.358820 ESP Fit Center 1721 is at 3.242442 1.982851 -3.416064 ESP Fit Center 1722 is at 3.775672 2.997812 1.292457 ESP Fit Center 1723 is at 4.210488 2.997812 1.235212 ESP Fit Center 1724 is at 3.993080 3.374374 1.235212 ESP Fit Center 1725 is at 3.558264 3.374374 1.235212 ESP Fit Center 1726 is at 3.993080 2.621251 1.235212 ESP Fit Center 1727 is at 4.615672 2.997812 1.067379 ESP Fit Center 1728 is at 4.503133 3.417812 1.067379 ESP Fit Center 1729 is at 4.195672 3.725274 1.067379 ESP Fit Center 1730 is at 3.775672 3.837812 1.067379 ESP Fit Center 1731 is at 3.355672 3.725274 1.067379 ESP Fit Center 1732 is at 3.048211 3.417812 1.067379 ESP Fit Center 1733 is at 4.963611 2.997812 0.800396 ESP Fit Center 1734 is at 4.883393 3.426946 0.800396 ESP Fit Center 1735 is at 4.653570 3.798122 0.800396 ESP Fit Center 1736 is at 4.305182 4.061212 0.800396 ESP Fit Center 1737 is at 3.885281 4.180684 0.800396 ESP Fit Center 1738 is at 3.450577 4.140403 0.800396 ESP Fit Center 1739 is at 3.059779 3.945809 0.800396 ESP Fit Center 1740 is at 4.883393 2.568679 0.800396 ESP Fit Center 1741 is at 5.230595 2.997812 0.452457 ESP Fit Center 1742 is at 5.165957 3.426658 0.452457 ESP Fit Center 1743 is at 4.977786 3.817400 0.452457 ESP Fit Center 1744 is at 4.682801 4.135317 0.452457 ESP Fit Center 1745 is at 4.307215 4.352162 0.452457 ESP Fit Center 1746 is at 3.884399 4.448667 0.452457 ESP Fit Center 1747 is at 3.451921 4.416257 0.452457 ESP Fit Center 1748 is at 3.048211 4.257812 0.452457 ESP Fit Center 1749 is at 5.165957 2.568967 0.452457 ESP Fit Center 1750 is at 5.398427 2.997812 0.047273 ESP Fit Center 1751 is at 5.343133 3.417812 0.047273 ESP Fit Center 1752 is at 5.181019 3.809190 0.047273 ESP Fit Center 1753 is at 4.923133 4.145274 0.047273 ESP Fit Center 1754 is at 4.587050 4.403160 0.047273 ESP Fit Center 1755 is at 4.195672 4.565274 0.047273 ESP Fit Center 1756 is at 3.775672 4.620568 0.047273 ESP Fit Center 1757 is at 3.355672 4.565274 0.047273 ESP Fit Center 1758 is at 2.964294 4.403160 0.047273 ESP Fit Center 1759 is at 5.455672 2.997812 -0.387543 ESP Fit Center 1760 is at 5.402892 3.415612 -0.387543 ESP Fit Center 1761 is at 5.247867 3.807159 -0.387543 ESP Fit Center 1762 is at 5.000339 4.147852 -0.387543 ESP Fit Center 1763 is at 4.675861 4.416283 -0.387543 ESP Fit Center 1764 is at 4.294821 4.595587 -0.387543 ESP Fit Center 1765 is at 3.881160 4.674497 -0.387543 ESP Fit Center 1766 is at 3.460871 4.648055 -0.387543 ESP Fit Center 1767 is at 3.060363 4.517922 -0.387543 ESP Fit Center 1768 is at 2.704800 4.292275 -0.387543 ESP Fit Center 1769 is at 5.398427 2.997812 -0.822359 ESP Fit Center 1770 is at 5.343133 3.417812 -0.822359 ESP Fit Center 1771 is at 5.181019 3.809190 -0.822359 ESP Fit Center 1772 is at 4.923133 4.145274 -0.822359 ESP Fit Center 1773 is at 4.587050 4.403160 -0.822359 ESP Fit Center 1774 is at 4.195672 4.565274 -0.822359 ESP Fit Center 1775 is at 3.775672 4.620568 -0.822359 ESP Fit Center 1776 is at 3.355672 4.565274 -0.822359 ESP Fit Center 1777 is at 2.964294 4.403160 -0.822359 ESP Fit Center 1778 is at 5.230595 2.997812 -1.227543 ESP Fit Center 1779 is at 5.165957 3.426658 -1.227543 ESP Fit Center 1780 is at 4.977786 3.817400 -1.227543 ESP Fit Center 1781 is at 4.682801 4.135317 -1.227543 ESP Fit Center 1782 is at 4.307215 4.352162 -1.227543 ESP Fit Center 1783 is at 3.884399 4.448667 -1.227543 ESP Fit Center 1784 is at 3.451921 4.416257 -1.227543 ESP Fit Center 1785 is at 3.048211 4.257812 -1.227543 ESP Fit Center 1786 is at 4.963611 2.997812 -1.575483 ESP Fit Center 1787 is at 4.883393 3.426946 -1.575483 ESP Fit Center 1788 is at 4.653570 3.798122 -1.575483 ESP Fit Center 1789 is at 4.305182 4.061212 -1.575483 ESP Fit Center 1790 is at 3.885281 4.180684 -1.575483 ESP Fit Center 1791 is at 3.450577 4.140403 -1.575483 ESP Fit Center 1792 is at 4.503133 3.417812 -1.842466 ESP Fit Center 1793 is at 4.195672 3.725274 -1.842466 ESP Fit Center 1794 is at 3.775672 3.837812 -1.842466 ESP Fit Center 1795 is at 3.342617 0.361137 2.427429 ESP Fit Center 1796 is at 3.560025 0.737699 2.370185 ESP Fit Center 1797 is at 3.125209 0.737699 2.370185 ESP Fit Center 1798 is at 2.907801 0.361137 2.370185 ESP Fit Center 1799 is at 3.125209 -0.015425 2.370185 ESP Fit Center 1800 is at 3.762617 1.088598 2.202352 ESP Fit Center 1801 is at 3.342617 1.201137 2.202352 ESP Fit Center 1802 is at 2.922617 1.088598 2.202352 ESP Fit Center 1803 is at 2.615156 0.781137 2.202352 ESP Fit Center 1804 is at 2.502617 0.361137 2.202352 ESP Fit Center 1805 is at 2.615156 -0.058863 2.202352 ESP Fit Center 1806 is at 2.922617 -0.366324 2.202352 ESP Fit Center 1807 is at 3.017522 1.503727 1.935369 ESP Fit Center 1808 is at 2.626724 1.309133 1.935369 ESP Fit Center 1809 is at 2.332611 0.986506 1.935369 ESP Fit Center 1810 is at 2.174905 0.579420 1.935369 ESP Fit Center 1811 is at 2.174905 0.142854 1.935369 ESP Fit Center 1812 is at 2.332611 -0.264233 1.935369 ESP Fit Center 1813 is at 2.626724 -0.586859 1.935369 ESP Fit Center 1814 is at 1.903945 0.577982 1.587429 ESP Fit Center 1815 is at 1.903945 0.144292 1.587429 ESP Fit Center 1816 is at 2.031777 -0.270130 1.587429 ESP Fit Center 1817 is at 2.276084 -0.628462 1.587429 ESP Fit Center 1818 is at 2.615156 -0.898863 1.587429 ESP Fit Center 1819 is at 2.195156 -0.786324 1.182245 ESP Fit Center 1820 is at 2.531240 -1.044211 1.182245 ESP Fit Center 1821 is at 2.922617 -1.206324 1.182245 ESP Fit Center 1822 is at 2.271745 -0.933325 0.747429 ESP Fit Center 1823 is at 2.627308 -1.158973 0.747429 ESP Fit Center 1824 is at 3.027817 -1.289106 0.747429 ESP Fit Center 1825 is at 2.531240 -1.044211 0.312613 ESP Fit Center 1826 is at 2.922617 -1.206324 0.312613 ESP Fit Center 1827 is at 2.615156 -0.898863 -0.092571 ESP Fit Center 1828 is at 3.018867 -1.057308 -0.092571 ESP Fit Center 1829 is at 6.979807 1.561854 -0.266882 ESP Fit Center 1830 is at 6.791636 1.952595 -0.266882 ESP Fit Center 1831 is at 6.496652 2.270512 -0.266882 ESP Fit Center 1832 is at 6.121065 2.487357 -0.266882 ESP Fit Center 1833 is at 5.698249 2.583863 -0.266882 ESP Fit Center 1834 is at 7.156983 1.553008 -0.672066 ESP Fit Center 1835 is at 6.994870 1.944386 -0.672066 ESP Fit Center 1836 is at 6.736983 2.280469 -0.672066 ESP Fit Center 1837 is at 6.400900 2.538356 -0.672066 ESP Fit Center 1838 is at 6.009522 2.700469 -0.672066 ESP Fit Center 1839 is at 5.589522 2.755764 -0.672066 ESP Fit Center 1840 is at 7.269522 1.133008 -1.106882 ESP Fit Center 1841 is at 7.216742 1.550807 -1.106882 ESP Fit Center 1842 is at 7.061717 1.942354 -1.106882 ESP Fit Center 1843 is at 6.814189 2.283047 -1.106882 ESP Fit Center 1844 is at 6.489711 2.551479 -1.106882 ESP Fit Center 1845 is at 6.108671 2.730783 -1.106882 ESP Fit Center 1846 is at 5.695010 2.809693 -1.106882 ESP Fit Center 1847 is at 7.212278 1.133008 -1.541698 ESP Fit Center 1848 is at 7.156983 1.553008 -1.541698 ESP Fit Center 1849 is at 6.994870 1.944386 -1.541698 ESP Fit Center 1850 is at 6.736983 2.280469 -1.541698 ESP Fit Center 1851 is at 6.400900 2.538356 -1.541698 ESP Fit Center 1852 is at 6.009522 2.700469 -1.541698 ESP Fit Center 1853 is at 5.589522 2.755764 -1.541698 ESP Fit Center 1854 is at 5.169522 2.700469 -1.541698 ESP Fit Center 1855 is at 7.156983 0.713008 -1.541698 ESP Fit Center 1856 is at 7.044445 1.133008 -1.946882 ESP Fit Center 1857 is at 6.979807 1.561854 -1.946882 ESP Fit Center 1858 is at 6.791636 1.952595 -1.946882 ESP Fit Center 1859 is at 6.496652 2.270512 -1.946882 ESP Fit Center 1860 is at 6.121065 2.487357 -1.946882 ESP Fit Center 1861 is at 5.698249 2.583863 -1.946882 ESP Fit Center 1862 is at 5.265771 2.551453 -1.946882 ESP Fit Center 1863 is at 4.862061 2.393008 -1.946882 ESP Fit Center 1864 is at 6.791636 0.313421 -1.946882 ESP Fit Center 1865 is at 6.979807 0.704162 -1.946882 ESP Fit Center 1866 is at 6.777462 1.133008 -2.294821 ESP Fit Center 1867 is at 6.697243 1.562141 -2.294821 ESP Fit Center 1868 is at 6.467420 1.933318 -2.294821 ESP Fit Center 1869 is at 6.119032 2.196408 -2.294821 ESP Fit Center 1870 is at 5.699131 2.315880 -2.294821 ESP Fit Center 1871 is at 5.264427 2.275599 -2.294821 ESP Fit Center 1872 is at 4.873629 2.081004 -2.294821 ESP Fit Center 1873 is at 5.699131 -0.049864 -2.294821 ESP Fit Center 1874 is at 6.119032 0.069608 -2.294821 ESP Fit Center 1875 is at 6.467420 0.332699 -2.294821 ESP Fit Center 1876 is at 6.697243 0.703875 -2.294821 ESP Fit Center 1877 is at 6.429522 1.133008 -2.561804 ESP Fit Center 1878 is at 6.316983 1.553008 -2.561804 ESP Fit Center 1879 is at 6.009522 1.860469 -2.561804 ESP Fit Center 1880 is at 5.589522 1.973008 -2.561804 ESP Fit Center 1881 is at 5.169522 1.860469 -2.561804 ESP Fit Center 1882 is at 4.862061 1.553008 -2.561804 ESP Fit Center 1883 is at 4.749522 1.133008 -2.561804 ESP Fit Center 1884 is at 4.862061 0.713008 -2.561804 ESP Fit Center 1885 is at 5.169522 0.405547 -2.561804 ESP Fit Center 1886 is at 5.589522 0.293008 -2.561804 ESP Fit Center 1887 is at 6.009522 0.405547 -2.561804 ESP Fit Center 1888 is at 6.316983 0.713008 -2.561804 ESP Fit Center 1889 is at 6.024338 1.133008 -2.729637 ESP Fit Center 1890 is at 5.806930 1.509570 -2.729637 ESP Fit Center 1891 is at 5.372114 1.509570 -2.729637 ESP Fit Center 1892 is at 5.154706 1.133008 -2.729637 ESP Fit Center 1893 is at 5.372114 0.756446 -2.729637 ESP Fit Center 1894 is at 5.806930 0.756446 -2.729637 ESP Fit Center 1895 is at 5.589522 1.133008 -2.786882 ESP Fit Center 1896 is at 7.133701 -0.232422 2.951383 ESP Fit Center 1897 is at 7.541208 -0.232422 2.908552 ESP Fit Center 1898 is at 7.337455 0.120490 2.908552 ESP Fit Center 1899 is at 6.929948 0.120490 2.908552 ESP Fit Center 1900 is at 6.726194 -0.232422 2.908552 ESP Fit Center 1901 is at 6.929948 -0.585333 2.908552 ESP Fit Center 1902 is at 7.337455 -0.585333 2.908552 ESP Fit Center 1903 is at 7.930905 -0.232422 2.781932 ESP Fit Center 1904 is at 7.824100 0.166180 2.781932 ESP Fit Center 1905 is at 7.532303 0.457977 2.781932 ESP Fit Center 1906 is at 7.133701 0.564782 2.781932 ESP Fit Center 1907 is at 6.735099 0.457977 2.781932 ESP Fit Center 1908 is at 6.443302 0.166180 2.781932 ESP Fit Center 1909 is at 6.336497 -0.232422 2.781932 ESP Fit Center 1910 is at 6.443302 -0.631024 2.781932 ESP Fit Center 1911 is at 6.735099 -0.922820 2.781932 ESP Fit Center 1912 is at 7.133701 -1.029625 2.781932 ESP Fit Center 1913 is at 7.532303 -0.922820 2.781932 ESP Fit Center 1914 is at 7.824100 -0.631024 2.781932 ESP Fit Center 1915 is at 8.285760 -0.232422 2.577056 ESP Fit Center 1916 is at 8.207964 0.183750 2.577056 ESP Fit Center 1917 is at 7.985083 0.543716 2.577056 ESP Fit Center 1918 is at 7.647218 0.798859 2.577056 ESP Fit Center 1919 is at 7.240000 0.914723 2.577056 ESP Fit Center 1920 is at 6.818425 0.875658 2.577056 ESP Fit Center 1921 is at 6.439430 0.686941 2.577056 ESP Fit Center 1922 is at 6.154201 0.374059 2.577056 ESP Fit Center 1923 is at 6.818425 -1.340502 2.577056 ESP Fit Center 1924 is at 7.240000 -1.379566 2.577056 ESP Fit Center 1925 is at 7.647218 -1.263703 2.577056 ESP Fit Center 1926 is at 7.985083 -1.008559 2.577056 ESP Fit Center 1927 is at 8.207964 -0.648593 2.577056 ESP Fit Center 1928 is at 8.590265 -0.232422 2.302879 ESP Fit Center 1929 is at 8.531264 0.177940 2.302879 ESP Fit Center 1930 is at 8.359041 0.555056 2.302879 ESP Fit Center 1931 is at 8.087548 0.868376 2.302879 ESP Fit Center 1932 is at 7.738780 1.092515 2.302879 ESP Fit Center 1933 is at 7.340992 1.209316 2.302879 ESP Fit Center 1934 is at 6.926411 1.209316 2.302879 ESP Fit Center 1935 is at 6.528623 1.092515 2.302879 ESP Fit Center 1936 is at 6.179855 0.868376 2.302879 ESP Fit Center 1937 is at 7.340992 -1.674160 2.302879 ESP Fit Center 1938 is at 7.738780 -1.557359 2.302879 ESP Fit Center 1939 is at 8.087548 -1.333219 2.302879 ESP Fit Center 1940 is at 8.359041 -1.019900 2.302879 ESP Fit Center 1941 is at 8.531264 -0.642783 2.302879 ESP Fit Center 1942 is at 8.831111 -0.232422 1.971383 ESP Fit Center 1943 is at 8.777784 0.189707 1.971383 ESP Fit Center 1944 is at 8.621153 0.585312 1.971383 ESP Fit Center 1945 is at 8.371060 0.929535 1.971383 ESP Fit Center 1946 is at 8.043219 1.200749 1.971383 ESP Fit Center 1947 is at 7.658230 1.381911 1.971383 ESP Fit Center 1948 is at 7.240282 1.461639 1.971383 ESP Fit Center 1949 is at 6.815638 1.434922 1.971383 ESP Fit Center 1950 is at 6.410979 1.303441 1.971383 ESP Fit Center 1951 is at 7.658230 -1.846754 1.971383 ESP Fit Center 1952 is at 8.043219 -1.665592 1.971383 ESP Fit Center 1953 is at 8.371060 -1.394379 1.971383 ESP Fit Center 1954 is at 8.621153 -1.050155 1.971383 ESP Fit Center 1955 is at 8.777784 -0.654550 1.971383 ESP Fit Center 1956 is at 8.997772 -0.232422 1.597056 ESP Fit Center 1957 is at 8.951036 0.182373 1.597056 ESP Fit Center 1958 is at 8.813171 0.576368 1.597056 ESP Fit Center 1959 is at 8.591090 0.929807 1.597056 ESP Fit Center 1960 is at 8.295930 1.224968 1.597056 ESP Fit Center 1961 is at 7.942491 1.447048 1.597056 ESP Fit Center 1962 is at 7.548496 1.584913 1.597056 ESP Fit Center 1963 is at 7.133701 1.631649 1.597056 ESP Fit Center 1964 is at 6.718906 1.584913 1.597056 ESP Fit Center 1965 is at 6.324911 1.447048 1.597056 ESP Fit Center 1966 is at 7.548496 -2.049756 1.597056 ESP Fit Center 1967 is at 7.942491 -1.911891 1.597056 ESP Fit Center 1968 is at 8.295930 -1.689811 1.597056 ESP Fit Center 1969 is at 8.591090 -1.394651 1.597056 ESP Fit Center 1970 is at 8.813171 -1.041212 1.597056 ESP Fit Center 1971 is at 8.951036 -0.647216 1.597056 ESP Fit Center 1972 is at 9.082964 -0.232422 1.196259 ESP Fit Center 1973 is at 9.037391 0.186612 1.196259 ESP Fit Center 1974 is at 8.902804 0.586053 1.196259 ESP Fit Center 1975 is at 8.685496 0.947222 1.196259 ESP Fit Center 1976 is at 8.395627 1.253233 1.196259 ESP Fit Center 1977 is at 8.046752 1.489776 1.196259 ESP Fit Center 1978 is at 7.655184 1.645791 1.196259 ESP Fit Center 1979 is at 7.239232 1.713982 1.196259 ESP Fit Center 1980 is at 6.818346 1.691163 1.196259 ESP Fit Center 1981 is at 8.046752 -1.954619 1.196259 ESP Fit Center 1982 is at 8.395627 -1.718076 1.196259 ESP Fit Center 1983 is at 8.685496 -1.412065 1.196259 ESP Fit Center 1984 is at 8.902804 -1.050896 1.196259 ESP Fit Center 1985 is at 9.037391 -0.651456 1.196259 ESP Fit Center 1986 is at 9.082964 -0.232422 0.786507 ESP Fit Center 1987 is at 9.037391 0.186612 0.786507 ESP Fit Center 1988 is at 8.902804 0.586053 0.786507 ESP Fit Center 1989 is at 8.685496 0.947222 0.786507 ESP Fit Center 1990 is at 8.395627 1.253233 0.786507 ESP Fit Center 1991 is at 8.046752 1.489776 0.786507 ESP Fit Center 1992 is at 7.655184 1.645791 0.786507 ESP Fit Center 1993 is at 7.239232 1.713982 0.786507 ESP Fit Center 1994 is at 6.818346 1.691163 0.786507 ESP Fit Center 1995 is at 8.046752 -1.954619 0.786507 ESP Fit Center 1996 is at 8.395627 -1.718076 0.786507 ESP Fit Center 1997 is at 8.685496 -1.412065 0.786507 ESP Fit Center 1998 is at 8.902804 -1.050896 0.786507 ESP Fit Center 1999 is at 9.037391 -0.651456 0.786507 ESP Fit Center 2000 is at 8.997772 -0.232422 0.385709 ESP Fit Center 2001 is at 8.951036 0.182373 0.385709 ESP Fit Center 2002 is at 8.813171 0.576368 0.385709 ESP Fit Center 2003 is at 8.591090 0.929807 0.385709 ESP Fit Center 2004 is at 8.295930 1.224968 0.385709 ESP Fit Center 2005 is at 7.942491 1.447048 0.385709 ESP Fit Center 2006 is at 7.548496 1.584913 0.385709 ESP Fit Center 2007 is at 7.133701 1.631649 0.385709 ESP Fit Center 2008 is at 8.295930 -1.689811 0.385709 ESP Fit Center 2009 is at 8.591090 -1.394651 0.385709 ESP Fit Center 2010 is at 8.813171 -1.041212 0.385709 ESP Fit Center 2011 is at 8.951036 -0.647216 0.385709 ESP Fit Center 2012 is at 8.831111 -0.232422 0.011383 ESP Fit Center 2013 is at 8.777784 0.189707 0.011383 ESP Fit Center 2014 is at 8.621153 0.585312 0.011383 ESP Fit Center 2015 is at 8.371060 0.929535 0.011383 ESP Fit Center 2016 is at 8.043219 1.200749 0.011383 ESP Fit Center 2017 is at 7.658230 1.381911 0.011383 ESP Fit Center 2018 is at 7.240282 1.461639 0.011383 ESP Fit Center 2019 is at 8.371060 -1.394379 0.011383 ESP Fit Center 2020 is at 8.621153 -1.050155 0.011383 ESP Fit Center 2021 is at 8.777784 -0.654550 0.011383 ESP Fit Center 2022 is at 8.590265 -0.232422 -0.320113 ESP Fit Center 2023 is at 8.531264 0.177940 -0.320113 ESP Fit Center 2024 is at 8.359041 0.555056 -0.320113 ESP Fit Center 2025 is at 8.087548 0.868376 -0.320113 ESP Fit Center 2026 is at 7.738780 1.092515 -0.320113 ESP Fit Center 2027 is at 7.340992 1.209316 -0.320113 ESP Fit Center 2028 is at 8.359041 -1.019900 -0.320113 ESP Fit Center 2029 is at 8.531264 -0.642783 -0.320113 ESP Fit Center 2030 is at 8.285760 -0.232422 -0.594291 ESP Fit Center 2031 is at 8.207964 0.183750 -0.594291 ESP Fit Center 2032 is at 7.985083 0.543716 -0.594291 ESP Fit Center 2033 is at 7.647218 0.798859 -0.594291 ESP Fit Center 2034 is at 8.207964 -0.648593 -0.594291 ESP Fit Center 2035 is at 5.020302 -3.182861 -0.175166 ESP Fit Center 2036 is at 8.131794 -1.725472 -0.575963 ESP Fit Center 2037 is at 4.512291 -2.730422 -0.575963 ESP Fit Center 2038 is at 4.767375 -3.065979 -0.575963 ESP Fit Center 2039 is at 5.088630 -3.338855 -0.575963 ESP Fit Center 2040 is at 8.131794 -1.725472 -0.985715 ESP Fit Center 2041 is at 8.086221 -1.306438 -0.985715 ESP Fit Center 2042 is at 4.335306 -2.347874 -0.985715 ESP Fit Center 2043 is at 4.512291 -2.730422 -0.985715 ESP Fit Center 2044 is at 4.767375 -3.065979 -0.985715 ESP Fit Center 2045 is at 5.088630 -3.338855 -0.985715 ESP Fit Center 2046 is at 5.461034 -3.536292 -0.985715 ESP Fit Center 2047 is at 8.046602 -1.725472 -1.386512 ESP Fit Center 2048 is at 7.999866 -1.310677 -1.386512 ESP Fit Center 2049 is at 7.862001 -0.916682 -1.386512 ESP Fit Center 2050 is at 4.365196 -2.140266 -1.386512 ESP Fit Center 2051 is at 4.503061 -2.534262 -1.386512 ESP Fit Center 2052 is at 4.725142 -2.887701 -1.386512 ESP Fit Center 2053 is at 5.020302 -3.182861 -1.386512 ESP Fit Center 2054 is at 5.373741 -3.404941 -1.386512 ESP Fit Center 2055 is at 5.767736 -3.542806 -1.386512 ESP Fit Center 2056 is at 7.999866 -2.140266 -1.386512 ESP Fit Center 2057 is at 7.879941 -1.725472 -1.760839 ESP Fit Center 2058 is at 7.826614 -1.303343 -1.760839 ESP Fit Center 2059 is at 7.669983 -0.907738 -1.760839 ESP Fit Center 2060 is at 7.419890 -0.563515 -1.760839 ESP Fit Center 2061 is at 4.498506 -1.512730 -1.760839 ESP Fit Center 2062 is at 4.498506 -1.938213 -1.760839 ESP Fit Center 2063 is at 4.604319 -2.350330 -1.760839 ESP Fit Center 2064 is at 4.809298 -2.723184 -1.760839 ESP Fit Center 2065 is at 5.100561 -3.033348 -1.760839 ESP Fit Center 2066 is at 5.459809 -3.261334 -1.760839 ESP Fit Center 2067 is at 5.864468 -3.392816 -1.760839 ESP Fit Center 2068 is at 6.289112 -3.419532 -1.760839 ESP Fit Center 2069 is at 7.669983 -2.543205 -1.760839 ESP Fit Center 2070 is at 7.826614 -2.147600 -1.760839 ESP Fit Center 2071 is at 7.639095 -1.725472 -2.092335 ESP Fit Center 2072 is at 7.580094 -1.315110 -2.092335 ESP Fit Center 2073 is at 7.407871 -0.937994 -2.092335 ESP Fit Center 2074 is at 7.136378 -0.624674 -2.092335 ESP Fit Center 2075 is at 6.787610 -0.400535 -2.092335 ESP Fit Center 2076 is at 4.957192 -0.937994 -2.092335 ESP Fit Center 2077 is at 4.784968 -1.315110 -2.092335 ESP Fit Center 2078 is at 4.725967 -1.725472 -2.092335 ESP Fit Center 2079 is at 4.784968 -2.135833 -2.092335 ESP Fit Center 2080 is at 4.957192 -2.512950 -2.092335 ESP Fit Center 2081 is at 5.228685 -2.826269 -2.092335 ESP Fit Center 2082 is at 5.577453 -3.050409 -2.092335 ESP Fit Center 2083 is at 5.975240 -3.167210 -2.092335 ESP Fit Center 2084 is at 6.389822 -3.167210 -2.092335 ESP Fit Center 2085 is at 6.787610 -3.050409 -2.092335 ESP Fit Center 2086 is at 7.136378 -2.826269 -2.092335 ESP Fit Center 2087 is at 7.407871 -2.512950 -2.092335 ESP Fit Center 2088 is at 7.580094 -2.135833 -2.092335 ESP Fit Center 2089 is at 7.334590 -1.725472 -2.366512 ESP Fit Center 2090 is at 7.256794 -1.309300 -2.366512 ESP Fit Center 2091 is at 7.033913 -0.949334 -2.366512 ESP Fit Center 2092 is at 6.696048 -0.694191 -2.366512 ESP Fit Center 2093 is at 6.288830 -0.578327 -2.366512 ESP Fit Center 2094 is at 5.867255 -0.617392 -2.366512 ESP Fit Center 2095 is at 5.488260 -0.806109 -2.366512 ESP Fit Center 2096 is at 5.203031 -1.118991 -2.366512 ESP Fit Center 2097 is at 5.050088 -1.513781 -2.366512 ESP Fit Center 2098 is at 5.050088 -1.937162 -2.366512 ESP Fit Center 2099 is at 5.203031 -2.331953 -2.366512 ESP Fit Center 2100 is at 5.488260 -2.644835 -2.366512 ESP Fit Center 2101 is at 5.867255 -2.833552 -2.366512 ESP Fit Center 2102 is at 6.288830 -2.872616 -2.366512 ESP Fit Center 2103 is at 6.696048 -2.756753 -2.366512 ESP Fit Center 2104 is at 7.033913 -2.501609 -2.366512 ESP Fit Center 2105 is at 7.256794 -2.141643 -2.366512 ESP Fit Center 2106 is at 6.979735 -1.725472 -2.571388 ESP Fit Center 2107 is at 6.872930 -1.326870 -2.571388 ESP Fit Center 2108 is at 6.581133 -1.035073 -2.571388 ESP Fit Center 2109 is at 6.182531 -0.928268 -2.571388 ESP Fit Center 2110 is at 5.783929 -1.035073 -2.571388 ESP Fit Center 2111 is at 5.492132 -1.326870 -2.571388 ESP Fit Center 2112 is at 5.385327 -1.725472 -2.571388 ESP Fit Center 2113 is at 5.492132 -2.124074 -2.571388 ESP Fit Center 2114 is at 5.783929 -2.415870 -2.571388 ESP Fit Center 2115 is at 6.182531 -2.522675 -2.571388 ESP Fit Center 2116 is at 6.581133 -2.415870 -2.571388 ESP Fit Center 2117 is at 6.872930 -2.124074 -2.571388 ESP Fit Center 2118 is at 6.590038 -1.725472 -2.698008 ESP Fit Center 2119 is at 6.386285 -1.372560 -2.698008 ESP Fit Center 2120 is at 5.978778 -1.372560 -2.698008 ESP Fit Center 2121 is at 5.775024 -1.725472 -2.698008 ESP Fit Center 2122 is at 5.978778 -2.078383 -2.698008 ESP Fit Center 2123 is at 6.386285 -2.078383 -2.698008 ESP Fit Center 2124 is at 6.182531 -1.725472 -2.740839 ESP Fit Center 2125 is at 4.495656 -2.059426 3.169204 ESP Fit Center 2126 is at 4.894258 -2.166231 3.169204 ESP Fit Center 2127 is at 5.292860 -2.059426 3.169204 ESP Fit Center 2128 is at 5.584657 -1.767629 3.169204 ESP Fit Center 2129 is at 6.046317 -1.369027 2.964328 ESP Fit Center 2130 is at 3.914758 -1.975508 2.964328 ESP Fit Center 2131 is at 4.199987 -2.288390 2.964328 ESP Fit Center 2132 is at 4.578982 -2.477107 2.964328 ESP Fit Center 2133 is at 5.000557 -2.516172 2.964328 ESP Fit Center 2134 is at 5.407775 -2.400308 2.964328 ESP Fit Center 2135 is at 5.745640 -2.145164 2.964328 ESP Fit Center 2136 is at 5.968521 -1.785199 2.964328 ESP Fit Center 2137 is at 3.496695 -1.779389 2.690151 ESP Fit Center 2138 is at 3.668919 -2.156505 2.690151 ESP Fit Center 2139 is at 3.940412 -2.469825 2.690151 ESP Fit Center 2140 is at 4.289180 -2.693964 2.690151 ESP Fit Center 2141 is at 4.686967 -2.810765 2.690151 ESP Fit Center 2142 is at 5.101549 -2.810765 2.690151 ESP Fit Center 2143 is at 5.499337 -2.693964 2.690151 ESP Fit Center 2144 is at 5.848105 -2.469825 2.690151 ESP Fit Center 2145 is at 6.119598 -2.156505 2.690151 ESP Fit Center 2146 is at 6.291821 -1.779389 2.690151 ESP Fit Center 2147 is at 3.210233 -1.581769 2.358655 ESP Fit Center 2148 is at 3.316046 -1.993885 2.358655 ESP Fit Center 2149 is at 3.521025 -2.366740 2.358655 ESP Fit Center 2150 is at 3.812288 -2.676904 2.358655 ESP Fit Center 2151 is at 4.171536 -2.904889 2.358655 ESP Fit Center 2152 is at 4.576195 -3.036371 2.358655 ESP Fit Center 2153 is at 5.000839 -3.063087 2.358655 ESP Fit Center 2154 is at 5.418787 -2.983360 2.358655 ESP Fit Center 2155 is at 5.803776 -2.802198 2.358655 ESP Fit Center 2156 is at 6.131617 -2.530984 2.358655 ESP Fit Center 2157 is at 6.381710 -2.186761 2.358655 ESP Fit Center 2158 is at 3.030187 -1.369027 1.984328 ESP Fit Center 2159 is at 3.076923 -1.783822 1.984328 ESP Fit Center 2160 is at 3.214788 -2.177817 1.984328 ESP Fit Center 2161 is at 3.436869 -2.531256 1.984328 ESP Fit Center 2162 is at 3.732029 -2.826416 1.984328 ESP Fit Center 2163 is at 4.085468 -3.048497 1.984328 ESP Fit Center 2164 is at 4.479463 -3.186362 1.984328 ESP Fit Center 2165 is at 4.894258 -3.233098 1.984328 ESP Fit Center 2166 is at 5.309053 -3.186362 1.984328 ESP Fit Center 2167 is at 5.703048 -3.048497 1.984328 ESP Fit Center 2168 is at 6.056487 -2.826416 1.984328 ESP Fit Center 2169 is at 6.351647 -2.531256 1.984328 ESP Fit Center 2170 is at 2.956422 -1.158275 1.583531 ESP Fit Center 2171 is at 2.956422 -1.579779 1.583531 ESP Fit Center 2172 is at 3.047033 -1.991430 1.583531 ESP Fit Center 2173 is at 3.224018 -2.373977 1.583531 ESP Fit Center 2174 is at 3.479102 -2.709534 1.583531 ESP Fit Center 2175 is at 3.800357 -2.982411 1.583531 ESP Fit Center 2176 is at 4.172762 -3.179847 1.583531 ESP Fit Center 2177 is at 4.578902 -3.292611 1.583531 ESP Fit Center 2178 is at 4.999789 -3.315431 1.583531 ESP Fit Center 2179 is at 5.415741 -3.247239 1.583531 ESP Fit Center 2180 is at 5.807309 -3.091224 1.583531 ESP Fit Center 2181 is at 2.956422 -1.579779 1.173779 ESP Fit Center 2182 is at 3.047033 -1.991430 1.173779 ESP Fit Center 2183 is at 3.224018 -2.373977 1.173779 ESP Fit Center 2184 is at 3.479102 -2.709534 1.173779 ESP Fit Center 2185 is at 3.800357 -2.982411 1.173779 ESP Fit Center 2186 is at 4.172762 -3.179847 1.173779 ESP Fit Center 2187 is at 4.578902 -3.292611 1.173779 ESP Fit Center 2188 is at 4.999789 -3.315431 1.173779 ESP Fit Center 2189 is at 5.415741 -3.247239 1.173779 ESP Fit Center 2190 is at 5.807309 -3.091224 1.173779 ESP Fit Center 2191 is at 3.030187 -1.369027 0.772982 ESP Fit Center 2192 is at 3.076923 -1.783822 0.772982 ESP Fit Center 2193 is at 3.214788 -2.177817 0.772982 ESP Fit Center 2194 is at 3.436869 -2.531256 0.772982 ESP Fit Center 2195 is at 3.732029 -2.826416 0.772982 ESP Fit Center 2196 is at 4.085468 -3.048497 0.772982 ESP Fit Center 2197 is at 4.479463 -3.186362 0.772982 ESP Fit Center 2198 is at 4.894258 -3.233098 0.772982 ESP Fit Center 2199 is at 5.309053 -3.186362 0.772982 ESP Fit Center 2200 is at 3.210233 -1.581769 0.398655 ESP Fit Center 2201 is at 3.316046 -1.993885 0.398655 ESP Fit Center 2202 is at 3.521025 -2.366740 0.398655 ESP Fit Center 2203 is at 3.812288 -2.676904 0.398655 ESP Fit Center 2204 is at 4.171536 -2.904889 0.398655 ESP Fit Center 2205 is at 4.576195 -3.036371 0.398655 ESP Fit Center 2206 is at 3.496695 -1.779389 0.067159 ESP Fit Center 2207 is at 3.668919 -2.156505 0.067159 ESP Fit Center 2208 is at 3.940412 -2.469825 0.067159 ESP Fit Center 2209 is at 4.289180 -2.693964 0.067159 ESP Fit Center 2210 is at 4.687339 -0.720572 3.777042 ESP Fit Center 2211 is at 5.122155 -0.720572 3.719797 ESP Fit Center 2212 is at 4.904747 -0.344011 3.719797 ESP Fit Center 2213 is at 4.469931 -0.344011 3.719797 ESP Fit Center 2214 is at 4.252523 -0.720572 3.719797 ESP Fit Center 2215 is at 4.469931 -1.097134 3.719797 ESP Fit Center 2216 is at 4.904747 -1.097134 3.719797 ESP Fit Center 2217 is at 5.527339 -0.720572 3.551965 ESP Fit Center 2218 is at 5.414800 -0.300572 3.551965 ESP Fit Center 2219 is at 5.107339 0.006889 3.551965 ESP Fit Center 2220 is at 4.687339 0.119428 3.551965 ESP Fit Center 2221 is at 4.267339 0.006889 3.551965 ESP Fit Center 2222 is at 3.959878 -0.300572 3.551965 ESP Fit Center 2223 is at 3.847339 -0.720572 3.551965 ESP Fit Center 2224 is at 3.959878 -1.140572 3.551965 ESP Fit Center 2225 is at 4.267339 -1.448034 3.551965 ESP Fit Center 2226 is at 4.687339 -1.560572 3.551965 ESP Fit Center 2227 is at 5.107339 -1.448034 3.551965 ESP Fit Center 2228 is at 5.414800 -1.140572 3.551965 ESP Fit Center 2229 is at 5.875278 -0.720572 3.284981 ESP Fit Center 2230 is at 5.795059 -0.291439 3.284981 ESP Fit Center 2231 is at 5.565237 0.079737 3.284981 ESP Fit Center 2232 is at 5.216849 0.342827 3.284981 ESP Fit Center 2233 is at 4.796948 0.462299 3.284981 ESP Fit Center 2234 is at 4.362244 0.422018 3.284981 ESP Fit Center 2235 is at 3.971445 0.227424 3.284981 ESP Fit Center 2236 is at 3.677332 -0.095203 3.284981 ESP Fit Center 2237 is at 3.519626 -0.502289 3.284981 ESP Fit Center 2238 is at 3.519626 -0.938856 3.284981 ESP Fit Center 2239 is at 3.677332 -1.345942 3.284981 ESP Fit Center 2240 is at 3.971445 -1.668568 3.284981 ESP Fit Center 2241 is at 4.362244 -1.863163 3.284981 ESP Fit Center 2242 is at 4.796948 -1.903444 3.284981 ESP Fit Center 2243 is at 5.216849 -1.783972 3.284981 ESP Fit Center 2244 is at 5.565237 -1.520882 3.284981 ESP Fit Center 2245 is at 5.795059 -1.149706 3.284981 ESP Fit Center 2246 is at 6.142262 -0.720572 2.937042 ESP Fit Center 2247 is at 6.077623 -0.291726 2.937042 ESP Fit Center 2248 is at 5.889452 0.099015 2.937042 ESP Fit Center 2249 is at 5.594468 0.416932 2.937042 ESP Fit Center 2250 is at 5.218882 0.633777 2.937042 ESP Fit Center 2251 is at 4.796065 0.730282 2.937042 ESP Fit Center 2252 is at 4.363588 0.697872 2.937042 ESP Fit Center 2253 is at 3.959878 0.539428 2.937042 ESP Fit Center 2254 is at 3.620805 0.269026 2.937042 ESP Fit Center 2255 is at 3.376499 -0.089305 2.937042 ESP Fit Center 2256 is at 3.248666 -0.503727 2.937042 ESP Fit Center 2257 is at 3.248666 -0.937417 2.937042 ESP Fit Center 2258 is at 3.376499 -1.351840 2.937042 ESP Fit Center 2259 is at 3.620805 -1.710171 2.937042 ESP Fit Center 2260 is at 6.077623 -1.149418 2.937042 ESP Fit Center 2261 is at 5.498717 0.684775 2.531858 ESP Fit Center 2262 is at 5.107339 0.846889 2.531858 ESP Fit Center 2263 is at 4.687339 0.902183 2.531858 ESP Fit Center 2264 is at 4.267339 0.846889 2.531858 ESP Fit Center 2265 is at 3.875961 0.684775 2.531858 ESP Fit Center 2266 is at 3.539878 0.426889 2.531858 ESP Fit Center 2267 is at 3.281991 0.090805 2.531858 ESP Fit Center 2268 is at 3.119878 -0.300572 2.531858 ESP Fit Center 2269 is at 3.064583 -0.720572 2.531858 ESP Fit Center 2270 is at 3.119878 -1.140572 2.531858 ESP Fit Center 2271 is at 3.281991 -1.531950 2.531858 ESP Fit Center 2272 is at 4.792827 0.956113 2.097042 ESP Fit Center 2273 is at 4.372538 0.929670 2.097042 ESP Fit Center 2274 is at 3.020586 -0.931132 2.097042 ESP Fit Center 2275 is at 6.864757 -2.874446 1.248459 ESP Fit Center 2276 is at 7.487349 -2.497884 1.080627 ESP Fit Center 2277 is at 6.227349 -3.225345 1.080627 ESP Fit Center 2278 is at 6.647349 -3.337884 1.080627 ESP Fit Center 2279 is at 7.067349 -3.225345 1.080627 ESP Fit Center 2280 is at 7.374810 -2.917884 1.080627 ESP Fit Center 2281 is at 7.835288 -2.497884 0.813644 ESP Fit Center 2282 is at 5.931455 -3.445880 0.813644 ESP Fit Center 2283 is at 6.322254 -3.640475 0.813644 ESP Fit Center 2284 is at 6.756958 -3.680756 0.813644 ESP Fit Center 2285 is at 7.176859 -3.561284 0.813644 ESP Fit Center 2286 is at 7.525247 -3.298194 0.813644 ESP Fit Center 2287 is at 7.755069 -2.927017 0.813644 ESP Fit Center 2288 is at 8.102272 -2.497884 0.465704 ESP Fit Center 2289 is at 8.037633 -2.069038 0.465704 ESP Fit Center 2290 is at 5.580815 -3.487483 0.465704 ESP Fit Center 2291 is at 5.919888 -3.757884 0.465704 ESP Fit Center 2292 is at 6.323598 -3.916329 0.465704 ESP Fit Center 2293 is at 6.756075 -3.948739 0.465704 ESP Fit Center 2294 is at 7.178892 -3.852233 0.465704 ESP Fit Center 2295 is at 7.554478 -3.635388 0.465704 ESP Fit Center 2296 is at 7.849462 -3.317471 0.465704 ESP Fit Center 2297 is at 8.037633 -2.926730 0.465704 ESP Fit Center 2298 is at 8.270104 -2.497884 0.060520 ESP Fit Center 2299 is at 8.214810 -2.077884 0.060520 ESP Fit Center 2300 is at 5.242001 -3.309262 0.060520 ESP Fit Center 2301 is at 5.499888 -3.645345 0.060520 ESP Fit Center 2302 is at 5.835971 -3.903232 0.060520 ESP Fit Center 2303 is at 6.227349 -4.065345 0.060520 ESP Fit Center 2304 is at 6.647349 -4.120640 0.060520 ESP Fit Center 2305 is at 7.067349 -4.065345 0.060520 ESP Fit Center 2306 is at 7.458727 -3.903232 0.060520 ESP Fit Center 2307 is at 7.794810 -3.645345 0.060520 ESP Fit Center 2308 is at 8.052696 -3.309262 0.060520 ESP Fit Center 2309 is at 8.214810 -2.917884 0.060520 ESP Fit Center 2310 is at 8.327349 -2.497884 -0.374296 ESP Fit Center 2311 is at 8.274569 -2.080085 -0.374296 ESP Fit Center 2312 is at 8.119544 -1.688538 -0.374296 ESP Fit Center 2313 is at 5.288200 -3.485363 -0.374296 ESP Fit Center 2314 is at 5.576477 -3.792346 -0.374296 ESP Fit Center 2315 is at 5.932040 -4.017994 -0.374296 ESP Fit Center 2316 is at 6.332548 -4.148127 -0.374296 ESP Fit Center 2317 is at 6.752837 -4.174569 -0.374296 ESP Fit Center 2318 is at 7.166497 -4.095659 -0.374296 ESP Fit Center 2319 is at 7.547538 -3.916355 -0.374296 ESP Fit Center 2320 is at 7.872016 -3.647923 -0.374296 ESP Fit Center 2321 is at 8.119544 -3.307230 -0.374296 ESP Fit Center 2322 is at 8.274569 -2.915683 -0.374296 ESP Fit Center 2323 is at 8.270104 -2.497884 -0.809112 ESP Fit Center 2324 is at 8.214810 -2.077884 -0.809112 ESP Fit Center 2325 is at 5.499888 -3.645345 -0.809112 ESP Fit Center 2326 is at 5.835971 -3.903232 -0.809112 ESP Fit Center 2327 is at 6.227349 -4.065345 -0.809112 ESP Fit Center 2328 is at 6.647349 -4.120640 -0.809112 ESP Fit Center 2329 is at 7.067349 -4.065345 -0.809112 ESP Fit Center 2330 is at 7.458727 -3.903232 -0.809112 ESP Fit Center 2331 is at 7.794810 -3.645345 -0.809112 ESP Fit Center 2332 is at 8.052696 -3.309262 -0.809112 ESP Fit Center 2333 is at 8.214810 -2.917884 -0.809112 ESP Fit Center 2334 is at 8.102272 -2.497884 -1.214296 ESP Fit Center 2335 is at 5.919888 -3.757884 -1.214296 ESP Fit Center 2336 is at 6.323598 -3.916329 -1.214296 ESP Fit Center 2337 is at 6.756075 -3.948739 -1.214296 ESP Fit Center 2338 is at 7.178892 -3.852233 -1.214296 ESP Fit Center 2339 is at 7.554478 -3.635388 -1.214296 ESP Fit Center 2340 is at 7.849462 -3.317471 -1.214296 ESP Fit Center 2341 is at 8.037633 -2.926730 -1.214296 ESP Fit Center 2342 is at 7.835288 -2.497884 -1.562235 ESP Fit Center 2343 is at 6.322254 -3.640475 -1.562235 ESP Fit Center 2344 is at 6.756958 -3.680756 -1.562235 ESP Fit Center 2345 is at 7.176859 -3.561284 -1.562235 ESP Fit Center 2346 is at 7.525247 -3.298194 -1.562235 ESP Fit Center 2347 is at 7.755069 -2.927017 -1.562235 ESP Fit Center 2348 is at 6.647349 -3.337884 -1.829219 ESP Fit Center 2349 is at 7.067349 -3.225345 -1.829219 ESP Fit Center 2350 is at 7.374810 -2.917884 -1.829219 ESP Fit Center 2351 is at -5.905660 0.504817 -1.983506 ESP Fit Center 2352 is at -5.403162 -0.266528 -2.160308 ESP Fit Center 2353 is at -5.703614 0.033923 -2.160308 ESP Fit Center 2354 is at -6.114038 0.143896 -2.160308 ESP Fit Center 2355 is at -7.052253 -1.866322 3.653341 ESP Fit Center 2356 is at -6.751801 -2.166773 3.653341 ESP Fit Center 2357 is at -6.341377 -2.276746 3.653341 ESP Fit Center 2358 is at -5.930953 -2.166773 3.653341 ESP Fit Center 2359 is at -5.630502 -1.866322 3.653341 ESP Fit Center 2360 is at -7.469008 -1.866322 3.476539 ESP Fit Center 2361 is at -7.260631 -2.227243 3.476539 ESP Fit Center 2362 is at -6.941377 -2.495128 3.476539 ESP Fit Center 2363 is at -6.549755 -2.637667 3.476539 ESP Fit Center 2364 is at -6.132999 -2.637667 3.476539 ESP Fit Center 2365 is at -5.741377 -2.495128 3.476539 ESP Fit Center 2366 is at -5.422124 -2.227243 3.476539 ESP Fit Center 2367 is at -5.213746 -1.866322 3.476539 ESP Fit Center 2368 is at -4.798687 -1.455898 3.236585 ESP Fit Center 2369 is at -7.869699 -1.665961 3.236585 ESP Fit Center 2370 is at -7.756350 -2.070507 3.236585 ESP Fit Center 2371 is at -7.538059 -2.429471 3.236585 ESP Fit Center 2372 is at -7.231016 -2.716229 3.236585 ESP Fit Center 2373 is at -6.857993 -2.909515 3.236585 ESP Fit Center 2374 is at -6.446654 -2.994992 3.236585 ESP Fit Center 2375 is at -6.027508 -2.966321 3.236585 ESP Fit Center 2376 is at -4.552428 -1.031909 2.940768 ESP Fit Center 2377 is at -8.167453 -1.242460 2.940768 ESP Fit Center 2378 is at -6.868667 -3.217168 2.940768 ESP Fit Center 2379 is at -6.448277 -3.291294 2.940768 ESP Fit Center 2380 is at -4.305462 -1.037507 2.598078 ESP Fit Center 2381 is at -4.431359 -0.636245 2.598078 ESP Fit Center 2382 is at -8.324518 -0.833683 2.598078 ESP Fit Center 2383 is at -6.862349 -3.468008 2.598078 ESP Fit Center 2384 is at -6.446650 -3.531691 2.598078 ESP Fit Center 2385 is at -8.345934 -0.422477 2.218927 ESP Fit Center 2386 is at -6.662335 -3.688205 2.218927 ESP Fit Center 2387 is at -8.470852 -0.430397 1.814834 ESP Fit Center 2388 is at -6.758133 -3.819437 1.398078 ESP Fit Center 2389 is at -6.447417 -3.817057 0.981323 ESP Fit Center 2390 is at -6.662335 -3.688205 0.577230 ESP Fit Center 2391 is at -6.234068 -3.708606 0.577230 ESP Fit Center 2392 is at -6.862349 -3.468008 0.198078 ESP Fit Center 2393 is at -6.446650 -3.531691 0.198078 ESP Fit Center 2394 is at -6.026640 -3.510391 0.198078 ESP Fit Center 2395 is at -6.868667 -3.217168 -0.144612 ESP Fit Center 2396 is at -6.448277 -3.291294 -0.144612 ESP Fit Center 2397 is at -6.022124 -3.266474 -0.144612 ESP Fit Center 2398 is at -5.613182 -3.144044 -0.144612 ESP Fit Center 2399 is at -7.168459 1.084092 2.042983 ESP Fit Center 2400 is at -7.573050 0.975682 2.042983 ESP Fit Center 2401 is at -7.869231 0.679501 2.042983 ESP Fit Center 2402 is at -7.977640 0.274911 2.042983 ESP Fit Center 2403 is at -7.491165 1.409103 1.858731 ESP Fit Center 2404 is at -7.879091 1.215939 1.858731 ESP Fit Center 2405 is at -8.171042 0.895684 1.858731 ESP Fit Center 2406 is at -8.327589 0.491589 1.858731 ESP Fit Center 2407 is at -8.327589 0.058232 1.858731 ESP Fit Center 2408 is at -7.383223 1.768629 1.609625 ESP Fit Center 2409 is at -7.795353 1.647616 1.609625 ESP Fit Center 2410 is at -8.156695 1.415396 1.609625 ESP Fit Center 2411 is at -8.437976 1.090780 1.609625 ESP Fit Center 2412 is at -8.616409 0.700067 1.609625 ESP Fit Center 2413 is at -7.272396 2.059445 1.304146 ESP Fit Center 2414 is at -7.681137 1.987373 1.304146 ESP Fit Center 2415 is at -8.062238 1.822982 1.304146 ESP Fit Center 2416 is at -8.395156 1.575134 1.304146 ESP Fit Center 2417 is at -8.661942 1.257190 1.304146 ESP Fit Center 2418 is at -8.848215 0.886292 1.304146 ESP Fit Center 2419 is at -7.378056 2.269092 0.952699 ESP Fit Center 2420 is at -7.788089 2.181936 0.952699 ESP Fit Center 2421 is at -8.171042 2.011435 0.952699 ESP Fit Center 2422 is at -8.510177 1.765039 0.952699 ESP Fit Center 2423 is at -8.790672 1.453517 0.952699 ESP Fit Center 2424 is at -7.168459 2.429400 0.567250 ESP Fit Center 2425 is at -7.588779 2.388002 0.567250 ESP Fit Center 2426 is at -7.992946 2.265399 0.567250 ESP Fit Center 2427 is at -8.365429 2.066303 0.567250 ESP Fit Center 2428 is at -8.691913 1.798365 0.567250 ESP Fit Center 2429 is at -8.959852 1.471881 0.567250 ESP Fit Center 2430 is at -7.062330 2.502829 0.160926 ESP Fit Center 2431 is at -7.485884 2.482652 0.160926 ESP Fit Center 2432 is at -7.897966 2.382682 0.160926 ESP Fit Center 2433 is at -8.283681 2.206532 0.160926 ESP Fit Center 2434 is at -8.629090 1.960568 0.160926 ESP Fit Center 2435 is at -8.921707 1.653680 0.160926 ESP Fit Center 2436 is at -6.642612 2.442482 -0.252436 ESP Fit Center 2437 is at -7.062330 2.502829 -0.252436 ESP Fit Center 2438 is at -7.485884 2.482652 -0.252436 ESP Fit Center 2439 is at -7.897966 2.382682 -0.252436 ESP Fit Center 2440 is at -8.283681 2.206532 -0.252436 ESP Fit Center 2441 is at -8.629090 1.960568 -0.252436 ESP Fit Center 2442 is at -8.921707 1.653680 -0.252436 ESP Fit Center 2443 is at -6.343972 2.265399 -0.658760 ESP Fit Center 2444 is at -6.748139 2.388002 -0.658760 ESP Fit Center 2445 is at -7.168459 2.429400 -0.658760 ESP Fit Center 2446 is at -7.588779 2.388002 -0.658760 ESP Fit Center 2447 is at -7.992946 2.265399 -0.658760 ESP Fit Center 2448 is at -8.365429 2.066303 -0.658760 ESP Fit Center 2449 is at -8.691913 1.798365 -0.658760 ESP Fit Center 2450 is at -8.959852 1.471881 -0.658760 ESP Fit Center 2451 is at -6.165876 2.011435 -1.044209 ESP Fit Center 2452 is at -6.548829 2.181936 -1.044209 ESP Fit Center 2453 is at -6.958862 2.269092 -1.044209 ESP Fit Center 2454 is at -7.378056 2.269092 -1.044209 ESP Fit Center 2455 is at -7.788089 2.181936 -1.044209 ESP Fit Center 2456 is at -8.171042 2.011435 -1.044209 ESP Fit Center 2457 is at -8.510177 1.765039 -1.044209 ESP Fit Center 2458 is at -8.790672 1.453517 -1.044209 ESP Fit Center 2459 is at -6.101003 1.708753 -1.395657 ESP Fit Center 2460 is at -6.460443 1.916276 -1.395657 ESP Fit Center 2461 is at -6.858053 2.035312 -1.395657 ESP Fit Center 2462 is at -7.272396 2.059445 -1.395657 ESP Fit Center 2463 is at -7.681137 1.987373 -1.395657 ESP Fit Center 2464 is at -8.062238 1.822982 -1.395657 ESP Fit Center 2465 is at -8.395156 1.575134 -1.395657 ESP Fit Center 2466 is at -8.661942 1.257190 -1.395657 ESP Fit Center 2467 is at -5.898942 1.090780 -1.701135 ESP Fit Center 2468 is at -6.180223 1.415396 -1.701135 ESP Fit Center 2469 is at -6.541565 1.647616 -1.701135 ESP Fit Center 2470 is at -6.953695 1.768629 -1.701135 ESP Fit Center 2471 is at -7.383223 1.768629 -1.701135 ESP Fit Center 2472 is at -7.795353 1.647616 -1.701135 ESP Fit Center 2473 is at -8.156695 1.415396 -1.701135 ESP Fit Center 2474 is at -8.437976 1.090780 -1.701135 ESP Fit Center 2475 is at -8.616409 0.700067 -1.701135 ESP Fit Center 2476 is at -6.068880 0.700890 -1.950242 ESP Fit Center 2477 is at -6.297014 1.069338 -1.950242 ESP Fit Center 2478 is at -6.642841 1.330494 -1.950242 ESP Fit Center 2479 is at -7.059655 1.449088 -1.950242 ESP Fit Center 2480 is at -7.491165 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0.274911 -2.247615 ESP Fit Center 2499 is at -7.374259 -0.081545 -2.247615 ESP Fit Center 2500 is at -6.962660 -0.081545 -2.247615 ESP Fit Center 2501 is at -7.168459 0.274911 -2.285755 ESP Fit Center 2502 is at -0.462749 1.240322 2.267875 ESP Fit Center 2503 is at -0.045993 1.240322 2.231414 ESP Fit Center 2504 is at -0.254371 1.601243 2.231414 ESP Fit Center 2505 is at -0.879505 1.240322 2.231414 ESP Fit Center 2506 is at -0.671127 0.879401 2.231414 ESP Fit Center 2507 is at -0.254371 0.879401 2.231414 ESP Fit Center 2508 is at 0.358099 1.240322 2.123138 ESP Fit Center 2509 is at 0.248126 1.650746 2.123138 ESP Fit Center 2510 is at -1.283597 1.240322 2.123138 ESP Fit Center 2511 is at -1.173625 0.829897 2.123138 ESP Fit Center 2512 is at -0.873173 0.529446 2.123138 ESP Fit Center 2513 is at -0.462749 0.419473 2.123138 ESP Fit Center 2514 is at -0.052325 0.529446 2.123138 ESP Fit Center 2515 is at 0.248126 0.829897 2.123138 ESP Fit Center 2516 is at -1.062749 0.201091 1.946336 ESP Fit 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3079 is at -7.565941 -2.550807 -1.173355 ESP Fit Center 3080 is at -7.269547 -2.847201 -1.173355 ESP Fit Center 3081 is at -6.914631 -3.070210 -1.173355 ESP Fit Center 3082 is at -6.518989 -3.208651 -1.173355 ESP Fit Center 3083 is at -6.102461 -3.255582 -1.173355 ESP Fit Center 3084 is at -5.685932 -3.208651 -1.173355 ESP Fit Center 3085 is at -5.290291 -3.070210 -1.173355 ESP Fit Center 3086 is at -7.782054 -1.797703 -1.579172 ESP Fit Center 3087 is at -7.634176 -2.187627 -1.579172 ESP Fit Center 3088 is at -7.397280 -2.530830 -1.579172 ESP Fit Center 3089 is at -7.085133 -2.807368 -1.579172 ESP Fit Center 3090 is at -6.715878 -3.001168 -1.579172 ESP Fit Center 3091 is at -6.310972 -3.100968 -1.579172 ESP Fit Center 3092 is at -5.893949 -3.100968 -1.579172 ESP Fit Center 3093 is at -5.489044 -3.001168 -1.579172 ESP Fit Center 3094 is at -7.542771 -0.960807 -1.943215 ESP Fit Center 3095 is at -7.603577 -1.383721 -1.943215 ESP Fit Center 3096 is at -7.542771 -1.806634 -1.943215 ESP Fit Center 3097 is at -7.365280 -2.195285 -1.943215 ESP Fit Center 3098 is at -7.085483 -2.518189 -1.943215 ESP Fit Center 3099 is at -6.726047 -2.749184 -1.943215 ESP Fit Center 3100 is at -6.316092 -2.869558 -1.943215 ESP Fit Center 3101 is at -5.888830 -2.869558 -1.943215 ESP Fit Center 3102 is at -5.478875 -2.749184 -1.943215 ESP Fit Center 3103 is at -5.503911 -0.347001 -2.247231 ESP Fit Center 3104 is at -6.701011 -0.347001 -2.247231 ESP Fit Center 3105 is at -7.019493 -0.614239 -2.247231 ESP Fit Center 3106 is at -7.227367 -0.974288 -2.247231 ESP Fit Center 3107 is at -7.299561 -1.383721 -2.247231 ESP Fit Center 3108 is at -7.227367 -1.793153 -2.247231 ESP Fit Center 3109 is at -7.019493 -2.153202 -2.247231 ESP Fit Center 3110 is at -6.701011 -2.420440 -2.247231 ESP Fit Center 3111 is at -6.310335 -2.562634 -2.247231 ESP Fit Center 3112 is at -5.894587 -2.562634 -2.247231 ESP Fit Center 3113 is at -5.503911 -2.420440 -2.247231 ESP Fit Center 3114 is at -5.269404 -1.383721 -2.475975 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ESP Fit Center 3151 is at -8.603320 -0.830811 2.180599 ESP Fit Center 3152 is at -8.840216 -1.174014 2.180599 ESP Fit Center 3153 is at -8.988094 -1.563938 2.180599 ESP Fit Center 3154 is at -9.038361 -1.977920 2.180599 ESP Fit Center 3155 is at -8.988094 -2.391903 2.180599 ESP Fit Center 3156 is at -8.840216 -2.781826 2.180599 ESP Fit Center 3157 is at -8.603320 -3.125030 2.180599 ESP Fit Center 3158 is at -8.291173 -3.401567 2.180599 ESP Fit Center 3159 is at -7.921918 -3.595368 2.180599 ESP Fit Center 3160 is at -7.517012 -3.695168 2.180599 ESP Fit Center 3161 is at -7.099989 -3.695168 2.180599 ESP Fit Center 3162 is at -8.771981 -0.810834 1.774782 ESP Fit Center 3163 is at -8.994990 -1.165750 1.774782 ESP Fit Center 3164 is at -9.133431 -1.561392 1.774782 ESP Fit Center 3165 is at -9.180362 -1.977920 1.774782 ESP Fit Center 3166 is at -9.133431 -2.394449 1.774782 ESP Fit Center 3167 is at -8.994990 -2.790090 1.774782 ESP Fit Center 3168 is at -8.771981 -3.145007 1.774782 ESP Fit Center 3169 is at -8.475587 -3.441400 1.774782 ESP Fit Center 3170 is at -8.120671 -3.664409 1.774782 ESP Fit Center 3171 is at -7.725029 -3.802850 1.774782 ESP Fit Center 3172 is at -7.308501 -3.849782 1.774782 ESP Fit Center 3173 is at -6.891972 -3.802850 1.774782 ESP Fit Center 3174 is at -9.127995 -1.364861 1.347542 ESP Fit Center 3175 is at -9.217246 -1.770332 1.347542 ESP Fit Center 3176 is at -9.217246 -2.185509 1.347542 ESP Fit Center 3177 is at -9.127995 -2.590979 1.347542 ESP Fit Center 3178 is at -8.953667 -2.967784 1.347542 ESP Fit Center 3179 is at -8.702412 -3.298303 1.347542 ESP Fit Center 3180 is at -8.385980 -3.567083 1.347542 ESP Fit Center 3181 is at -8.019166 -3.761555 1.347542 ESP Fit Center 3182 is at -7.619122 -3.872627 1.347542 ESP Fit Center 3183 is at -7.204554 -3.895104 1.347542 ESP Fit Center 3184 is at -6.794846 -3.827936 1.347542 ESP Fit Center 3185 is at -9.133431 -1.561392 0.920302 ESP Fit Center 3186 is at -9.180362 -1.977920 0.920302 ESP Fit Center 3187 is at -9.133431 -2.394449 0.920302 ESP Fit Center 3188 is at -8.994990 -2.790090 0.920302 ESP Fit Center 3189 is at -8.771981 -3.145007 0.920302 ESP Fit Center 3190 is at -8.475587 -3.441400 0.920302 ESP Fit Center 3191 is at -8.120671 -3.664409 0.920302 ESP Fit Center 3192 is at -7.725029 -3.802850 0.920302 ESP Fit Center 3193 is at -7.308501 -3.849782 0.920302 ESP Fit Center 3194 is at -6.891972 -3.802850 0.920302 ESP Fit Center 3195 is at -9.038361 -1.977920 0.514485 ESP Fit Center 3196 is at -8.988094 -2.391903 0.514485 ESP Fit Center 3197 is at -8.840216 -2.781826 0.514485 ESP Fit Center 3198 is at -8.603320 -3.125030 0.514485 ESP Fit Center 3199 is at -8.291173 -3.401567 0.514485 ESP Fit Center 3200 is at -7.921918 -3.595368 0.514485 ESP Fit Center 3201 is at -7.517012 -3.695168 0.514485 ESP Fit Center 3202 is at -7.099989 -3.695168 0.514485 ESP Fit Center 3203 is at -8.809617 -1.977920 0.150441 ESP Fit Center 3204 is at -8.748811 -2.400834 0.150441 ESP Fit Center 3205 is at 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1.957433 ESP Fit Center 3260 is at -4.721323 -3.875852 1.957433 ESP Fit Center 3261 is at -4.366407 -3.652843 1.957433 ESP Fit Center 3262 is at -4.070013 -3.356450 1.957433 ESP Fit Center 3263 is at -3.847004 -3.001533 1.957433 ESP Fit Center 3264 is at -3.708563 -2.605892 1.957433 ESP Fit Center 3265 is at -3.613493 -2.189363 1.530193 ESP Fit Center 3266 is at -6.244159 -3.972998 1.530193 ESP Fit Center 3267 is at -5.844115 -4.084070 1.530193 ESP Fit Center 3268 is at -5.429547 -4.106547 1.530193 ESP Fit Center 3269 is at -5.019839 -4.039379 1.530193 ESP Fit Center 3270 is at -4.634149 -3.885706 1.530193 ESP Fit Center 3271 is at -4.290512 -3.652714 1.530193 ESP Fit Center 3272 is at -4.004995 -3.351298 1.530193 ESP Fit Center 3273 is at -3.790949 -2.995550 1.530193 ESP Fit Center 3274 is at -3.658382 -2.602106 1.530193 ESP Fit Center 3275 is at -6.345664 -3.875852 1.102953 ESP Fit Center 3276 is at -5.950022 -4.014293 1.102953 ESP Fit Center 3277 is at -5.533493 -4.061225 1.102953 ESP Fit Center 3278 is at -5.116965 -4.014293 1.102953 ESP Fit Center 3279 is at -4.721323 -3.875852 1.102953 ESP Fit Center 3280 is at -4.366407 -3.652843 1.102953 ESP Fit Center 3281 is at -4.070013 -3.356450 1.102953 ESP Fit Center 3282 is at -3.847004 -3.001533 1.102953 ESP Fit Center 3283 is at -6.146910 -3.806811 0.697136 ESP Fit Center 3284 is at -5.742005 -3.906611 0.697136 ESP Fit Center 3285 is at -5.324982 -3.906611 0.697136 ESP Fit Center 3286 is at -4.920076 -3.806811 0.697136 ESP Fit Center 3287 is at -4.550821 -3.613010 0.697136 ESP Fit Center 3288 is at -4.238674 -3.336473 0.697136 ESP Fit Center 3289 is at -5.747124 -3.675200 0.333093 ESP Fit Center 3290 is at -5.319862 -3.675200 0.333093 ESP Fit Center 3291 is at -4.909907 -3.554827 0.333093 ESP Fit Center 3292 is at -4.550471 -3.323831 0.333093 ESP Fit Center 3293 is at -5.741368 -3.368277 0.029077 ESP Fit Center 3294 is at -5.325619 -3.368277 0.029077 ESP Fit Center 3295 is at -4.934943 -3.226083 0.029077 ESP Fit Center 3296 is at 1.092377 0.682746 1.800837 ESP Fit Center 3297 is at 1.198736 -1.010826 -1.762702 ESP Fit Center 3298 is at 1.605860 -0.905414 -1.762702 ESP Fit Center 3299 is at 1.983430 -0.720207 -1.762702 ESP Fit Center 3300 is at 2.315990 -0.462787 -1.762702 ESP Fit Center 3301 is at 2.589924 -0.143692 -1.762702 ESP Fit Center 3302 is at -0.035254 2.635860 -2.105392 ESP Fit Center 3303 is at -0.708964 2.061396 2.289809 ESP Fit Center 3304 is at -0.281724 2.061396 2.241670 ESP Fit Center 3305 is at -0.495344 2.431397 2.241670 ESP Fit Center 3306 is at -0.922584 2.431397 2.241670 ESP Fit Center 3307 is at -1.136204 2.061396 2.241670 ESP Fit Center 3308 is at -0.922584 1.691396 2.241670 ESP Fit Center 3309 is at -0.495344 1.691396 2.241670 ESP Fit Center 3310 is at 0.124093 2.061396 2.099669 ESP Fit Center 3311 is at 0.012484 2.477925 2.099669 ESP Fit Center 3312 is at -0.292436 2.782845 2.099669 ESP Fit Center 3313 is at -0.708964 2.894453 2.099669 ESP Fit Center 3314 is at 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ESP Fit Center 3333 is at -0.292436 3.886327 0.797049 ESP Fit Center 3334 is at -0.708964 3.933258 0.797049 ESP Fit Center 3335 is at -1.125492 3.886327 0.797049 ESP Fit Center 3336 is at -1.521134 3.747885 0.797049 ESP Fit Center 3337 is at -1.876051 3.524877 0.797049 ESP Fit Center 3338 is at -0.195310 3.911412 0.369809 ESP Fit Center 3339 is at -0.605017 3.978581 0.369809 ESP Fit Center 3340 is at -1.019585 3.956103 0.369809 ESP Fit Center 3341 is at -1.419629 3.845032 0.369809 ESP Fit Center 3342 is at -1.786443 3.650559 0.369809 ESP Fit Center 3343 is at -0.708964 3.933258 -0.057431 ESP Fit Center 3344 is at -1.125492 3.886327 -0.057431 ESP Fit Center 3345 is at -1.521134 3.747885 -0.057431 ESP Fit Center 3346 is at -1.876051 3.524877 -0.057431 ESP Fit Center 3347 is at -0.917476 3.778644 -0.463248 ESP Fit Center 3348 is at -1.322381 3.678844 -0.463248 ESP Fit Center 3349 is at -1.691637 3.485044 -0.463248 ESP Fit Center 3350 is at -2.003783 3.208506 -0.463248 ESP Fit Center 3351 is at -0.922595 3.547234 -0.827292 ESP Fit Center 3352 is at -1.332550 3.426860 -0.827292 ESP Fit Center 3353 is at -1.691986 3.195865 -0.827292 ESP Fit Center 3354 is at -5.345480 1.823500 3.207171 ESP Fit Center 3355 is at -4.918240 1.823500 3.159033 ESP Fit Center 3356 is at -5.131860 2.193501 3.159033 ESP Fit Center 3357 is at -5.559101 2.193501 3.159033 ESP Fit Center 3358 is at -5.772721 1.823500 3.159033 ESP Fit Center 3359 is at -5.559101 1.453499 3.159033 ESP Fit Center 3360 is at -5.131860 1.453499 3.159033 ESP Fit Center 3361 is at -4.624032 2.240029 3.017032 ESP Fit Center 3362 is at -4.928952 2.544949 3.017032 ESP Fit Center 3363 is at -5.345480 2.656557 3.017032 ESP Fit Center 3364 is at -5.762009 2.544949 3.017032 ESP Fit Center 3365 is at -6.066929 2.240029 3.017032 ESP Fit Center 3366 is at -6.178537 1.823500 3.017032 ESP Fit Center 3367 is at -6.066929 1.406972 3.017032 ESP Fit Center 3368 is at -5.762009 1.102052 3.017032 ESP Fit Center 3369 is at -4.428448 2.592982 2.788288 ESP Fit Center 3370 is at -4.746930 2.860220 2.788288 ESP Fit Center 3371 is at -5.137606 3.002414 2.788288 ESP Fit Center 3372 is at -5.553355 3.002414 2.788288 ESP Fit Center 3373 is at -5.944031 2.860220 2.788288 ESP Fit Center 3374 is at -6.262513 2.592982 2.788288 ESP Fit Center 3375 is at -6.470387 2.232933 2.788288 ESP Fit Center 3376 is at -6.542581 1.823500 2.788288 ESP Fit Center 3377 is at -6.470387 1.414068 2.788288 ESP Fit Center 3378 is at -4.362458 2.957968 2.484272 ESP Fit Center 3379 is at -4.721894 3.188964 2.484272 ESP Fit Center 3380 is at -5.131849 3.309337 2.484272 ESP Fit Center 3381 is at -5.559112 3.309337 2.484272 ESP Fit Center 3382 is at -5.969067 3.188964 2.484272 ESP Fit Center 3383 is at -6.328503 2.957968 2.484272 ESP Fit Center 3384 is at -6.608300 2.635065 2.484272 ESP Fit Center 3385 is at -6.785791 2.246414 2.484272 ESP Fit Center 3386 is at -6.846597 1.823500 2.484272 ESP Fit Center 3387 is at -6.785791 1.400587 2.484272 ESP Fit Center 3388 is at -4.362808 3.247147 2.120228 ESP Fit Center 3389 is at -4.732064 3.440948 2.120228 ESP Fit Center 3390 is at -5.136969 3.540748 2.120228 ESP Fit Center 3391 is at -5.553992 3.540748 2.120228 ESP Fit Center 3392 is at -5.958897 3.440948 2.120228 ESP Fit Center 3393 is at -6.328153 3.247147 2.120228 ESP Fit Center 3394 is at -6.640299 2.970610 2.120228 ESP Fit Center 3395 is at -6.877196 2.627406 2.120228 ESP Fit Center 3396 is at -7.025074 2.237483 2.120228 ESP Fit Center 3397 is at -7.075341 1.823500 2.120228 ESP Fit Center 3398 is at -7.025074 1.409518 2.120228 ESP Fit Center 3399 is at -4.533310 3.509989 1.714412 ESP Fit Center 3400 is at -4.928952 3.648430 1.714412 ESP Fit Center 3401 is at -5.345480 3.695362 1.714412 ESP Fit Center 3402 is at -5.762009 3.648430 1.714412 ESP Fit Center 3403 is at -6.157651 3.509989 1.714412 ESP Fit Center 3404 is at -6.512567 3.286981 1.714412 ESP Fit Center 3405 is at -6.808961 2.990587 1.714412 ESP Fit Center 3406 is at -7.031969 2.635671 1.714412 ESP Fit Center 3407 is at -7.170411 2.240029 1.714412 ESP Fit Center 3408 is at -7.217342 1.823500 1.714412 ESP Fit Center 3409 is at -4.831826 3.673516 1.287171 ESP Fit Center 3410 is at -5.241534 3.740684 1.287171 ESP Fit Center 3411 is at -5.656102 3.718207 1.287171 ESP Fit Center 3412 is at -6.056146 3.607136 1.287171 ESP Fit Center 3413 is at -6.422960 3.412663 1.287171 ESP Fit Center 3414 is at -6.739392 3.143883 1.287171 ESP Fit Center 3415 is at -6.990646 2.813364 1.287171 ESP Fit Center 3416 is at -7.164975 2.436559 1.287171 ESP Fit Center 3417 is at -4.928952 3.648430 0.859931 ESP Fit Center 3418 is at -5.345480 3.695362 0.859931 ESP Fit Center 3419 is at -5.762009 3.648430 0.859931 ESP Fit Center 3420 is at -6.157651 3.509989 0.859931 ESP Fit Center 3421 is at -6.512567 3.286981 0.859931 ESP Fit Center 3422 is at -6.808961 2.990587 0.859931 ESP Fit Center 3423 is at -7.031969 2.635671 0.859931 ESP Fit Center 3424 is at -5.553992 3.540748 0.454115 ESP Fit Center 3425 is at -5.958897 3.440948 0.454115 ESP Fit Center 3426 is at -6.328153 3.247147 0.454115 ESP Fit Center 3427 is at -6.640299 2.970610 0.454115 ESP Fit Center 3428 is at -6.877196 2.627406 0.454115 ESP Fit Center 3429 is at -5.969067 3.188964 0.090071 ESP Fit Center 3430 is at -6.328503 2.957968 0.090071 ESP Fit Center 3431 is at -6.608300 2.635065 0.090071 ESP Fit Center 3432 is at -2.114828 -4.117529 -0.717207 ESP Fit Center 3433 is at -1.687566 -4.117529 -0.717207 ESP Fit Center 3434 is at -1.277611 -3.997155 -0.717207 ESP Fit Center 3435 is at -0.918175 -3.766160 -0.717207 ESP Fit Center 3436 is at -2.883870 -4.055339 -1.081251 ESP Fit Center 3437 is at -2.514614 -4.249139 -1.081251 ESP Fit Center 3438 is at -2.109709 -4.348939 -1.081251 ESP Fit Center 3439 is at -1.692685 -4.348939 -1.081251 ESP Fit Center 3440 is at -1.287780 -4.249139 -1.081251 ESP Fit Center 3441 is at -0.918524 -4.055339 -1.081251 ESP Fit Center 3442 is at -0.606378 -3.778801 -1.081251 ESP Fit Center 3443 is at 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3461 is at -0.658215 -4.095043 -1.914308 ESP Fit Center 3462 is at -0.372698 -3.793626 -1.914308 ESP Fit Center 3463 is at -0.158652 -3.437879 -1.914308 ESP Fit Center 3464 is at -0.026086 -3.044435 -1.914308 ESP Fit Center 3465 is at -0.029335 -2.631692 -2.341548 ESP Fit Center 3466 is at -3.364677 -3.798778 -2.341548 ESP Fit Center 3467 is at -3.068284 -4.095172 -2.341548 ESP Fit Center 3468 is at -2.713367 -4.318181 -2.341548 ESP Fit Center 3469 is at -2.317725 -4.456622 -2.341548 ESP Fit Center 3470 is at -1.901197 -4.503553 -2.341548 ESP Fit Center 3471 is at -1.484669 -4.456622 -2.341548 ESP Fit Center 3472 is at -1.089027 -4.318181 -2.341548 ESP Fit Center 3473 is at -0.734110 -4.095172 -2.341548 ESP Fit Center 3474 is at -0.437717 -3.798778 -2.341548 ESP Fit Center 3475 is at -0.214708 -3.443862 -2.341548 ESP Fit Center 3476 is at -0.076267 -3.048220 -2.341548 ESP Fit Center 3477 is at -0.171337 -2.631692 -2.747365 ESP Fit Center 3478 is at -3.432912 -3.435598 -2.747365 ESP Fit Center 3479 is at -3.196016 -3.778801 -2.747365 ESP Fit Center 3480 is at -2.883870 -4.055339 -2.747365 ESP Fit Center 3481 is at -2.514614 -4.249139 -2.747365 ESP Fit Center 3482 is at -2.109709 -4.348939 -2.747365 ESP Fit Center 3483 is at -1.692685 -4.348939 -2.747365 ESP Fit Center 3484 is at -1.287780 -4.249139 -2.747365 ESP Fit Center 3485 is at -0.918524 -4.055339 -2.747365 ESP Fit Center 3486 is at -0.606378 -3.778801 -2.747365 ESP Fit Center 3487 is at -0.369482 -3.435598 -2.747365 ESP Fit Center 3488 is at -0.221603 -3.045675 -2.747365 ESP Fit Center 3489 is at -0.400081 -2.631692 -3.111408 ESP Fit Center 3490 is at -0.460886 -2.208778 -3.111408 ESP Fit Center 3491 is at -3.341508 -3.054605 -3.111408 ESP Fit Center 3492 is at -3.164017 -3.443257 -3.111408 ESP Fit Center 3493 is at -2.884219 -3.766160 -3.111408 ESP Fit Center 3494 is at -2.524783 -3.997155 -3.111408 ESP Fit Center 3495 is at -2.114828 -4.117529 -3.111408 ESP Fit Center 3496 is at -1.687566 -4.117529 -3.111408 ESP Fit Center 3497 is at -1.277611 -3.997155 -3.111408 ESP Fit Center 3498 is at -0.918175 -3.766160 -3.111408 ESP Fit Center 3499 is at -0.638377 -3.443257 -3.111408 ESP Fit Center 3500 is at -0.460886 -3.054605 -3.111408 ESP Fit Center 3501 is at -0.704097 -2.631692 -3.415424 ESP Fit Center 3502 is at -0.776291 -2.222259 -3.415424 ESP Fit Center 3503 is at -3.098297 -2.631692 -3.415424 ESP Fit Center 3504 is at -3.026103 -3.041124 -3.415424 ESP Fit Center 3505 is at -2.818229 -3.401173 -3.415424 ESP Fit Center 3506 is at -2.499747 -3.668411 -3.415424 ESP Fit Center 3507 is at -2.109071 -3.810606 -3.415424 ESP Fit Center 3508 is at -1.693323 -3.810606 -3.415424 ESP Fit Center 3509 is at -1.302647 -3.668411 -3.415424 ESP Fit Center 3510 is at -0.984165 -3.401173 -3.415424 ESP Fit Center 3511 is at -0.776291 -3.041124 -3.415424 ESP Fit Center 3512 is at -1.068140 -2.631692 -3.644168 ESP Fit Center 3513 is at -1.179749 -2.215163 -3.644168 ESP Fit Center 3514 is at -2.734254 -2.631692 -3.644168 ESP Fit Center 3515 is at -2.622645 -3.048220 -3.644168 ESP Fit Center 3516 is at -2.317725 -3.353140 -3.644168 ESP Fit Center 3517 is at -1.901197 -3.464749 -3.644168 ESP Fit Center 3518 is at -1.484669 -3.353140 -3.644168 ESP Fit Center 3519 is at -1.179749 -3.048220 -3.644168 ESP Fit Center 3520 is at -1.473957 -2.631692 -3.786169 ESP Fit Center 3521 is at -1.687577 -2.261691 -3.786169 ESP Fit Center 3522 is at -2.114817 -2.261691 -3.786169 ESP Fit Center 3523 is at -2.328437 -2.631692 -3.786169 ESP Fit Center 3524 is at -2.114817 -3.001693 -3.786169 ESP Fit Center 3525 is at -1.687577 -3.001693 -3.786169 ESP Fit Center 3526 is at -1.901197 -2.631692 -3.834308 ESP Fit Center 3527 is at -6.345896 -0.757354 4.166327 ESP Fit Center 3528 is at -5.918656 -0.757354 4.118188 ESP Fit Center 3529 is at -6.132276 -0.387353 4.118188 ESP Fit Center 3530 is at -6.559516 -0.387353 4.118188 ESP Fit Center 3531 is at -6.773136 -0.757354 4.118188 ESP Fit Center 3532 is at -6.559516 -1.127355 4.118188 ESP Fit Center 3533 is at -6.132276 -1.127355 4.118188 ESP Fit Center 3534 is at -5.512839 -0.757354 3.976187 ESP Fit Center 3535 is at -5.624447 -0.340825 3.976187 ESP Fit Center 3536 is at -5.929367 -0.035905 3.976187 ESP Fit Center 3537 is at -6.345896 0.075703 3.976187 ESP Fit Center 3538 is at -6.762424 -0.035905 3.976187 ESP Fit Center 3539 is at -7.067344 -0.340825 3.976187 ESP Fit Center 3540 is at -7.178953 -0.757354 3.976187 ESP Fit Center 3541 is at -7.067344 -1.173882 3.976187 ESP Fit Center 3542 is at -6.762424 -1.478802 3.976187 ESP Fit Center 3543 is at -6.345896 -1.590410 3.976187 ESP Fit Center 3544 is at -5.929367 -1.478802 3.976187 ESP Fit Center 3545 is at -5.624447 -1.173882 3.976187 ESP Fit Center 3546 is at -5.148795 -0.757354 3.747443 ESP Fit Center 3547 is at -5.220989 -0.347921 3.747443 ESP Fit Center 3548 is at -5.428864 0.012128 3.747443 ESP Fit Center 3549 is at -5.747346 0.279366 3.747443 ESP Fit Center 3550 is at -6.138022 0.421560 3.747443 ESP Fit Center 3551 is at -6.553770 0.421560 3.747443 ESP Fit Center 3552 is at -6.944446 0.279366 3.747443 ESP Fit Center 3553 is at -7.262928 0.012128 3.747443 ESP Fit Center 3554 is at -7.470802 -0.347921 3.747443 ESP Fit Center 3555 is at -7.542996 -0.757354 3.747443 ESP Fit Center 3556 is at -7.470802 -1.166786 3.747443 ESP Fit Center 3557 is at -7.262928 -1.526835 3.747443 ESP Fit Center 3558 is at -6.944446 -1.794073 3.747443 ESP Fit Center 3559 is at -6.553770 -1.936267 3.747443 ESP Fit Center 3560 is at -6.138022 -1.936267 3.747443 ESP Fit Center 3561 is at -5.747346 -1.794073 3.747443 ESP Fit Center 3562 is at -5.428864 -1.526835 3.747443 ESP Fit Center 3563 is at -5.220989 -1.166786 3.747443 ESP Fit Center 3564 is at -4.844779 -0.757354 3.443427 ESP Fit Center 3565 is at -4.905585 -0.334440 3.443427 ESP Fit Center 3566 is at -5.083076 0.054211 3.443427 ESP Fit Center 3567 is at -5.362874 0.377114 3.443427 ESP Fit Center 3568 is at -5.722310 0.608110 3.443427 ESP Fit Center 3569 is at -6.132265 0.728484 3.443427 ESP Fit Center 3570 is at -6.559527 0.728484 3.443427 ESP Fit Center 3571 is at -6.969482 0.608110 3.443427 ESP Fit Center 3572 is at -7.328918 0.377114 3.443427 ESP Fit Center 3573 is at -7.608715 0.054211 3.443427 ESP Fit Center 3574 is at -7.786206 -0.334440 3.443427 ESP Fit Center 3575 is at -7.847012 -0.757354 3.443427 ESP Fit Center 3576 is at -7.786206 -1.180267 3.443427 ESP Fit Center 3577 is at -7.608715 -1.568919 3.443427 ESP Fit Center 3578 is at -5.083076 -1.568919 3.443427 ESP Fit Center 3579 is at -4.905585 -1.180267 3.443427 ESP Fit Center 3580 is at -4.616036 -0.757354 3.079384 ESP Fit Center 3581 is at -4.666302 -0.343371 3.079384 ESP Fit Center 3582 is at -4.814181 0.046552 3.079384 ESP Fit Center 3583 is at -5.051077 0.389756 3.079384 ESP Fit Center 3584 is at -5.363223 0.666293 3.079384 ESP Fit Center 3585 is at -5.732479 0.860094 3.079384 ESP Fit Center 3586 is at -6.137384 0.959894 3.079384 ESP Fit Center 3587 is at 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2.246327 ESP Fit Center 3606 is at -8.462440 -0.200509 1.786953 ESP Fit Center 3607 is at -8.756648 0.216019 1.644952 ESP Fit Center 3608 is at -8.868257 -0.200509 1.644952 ESP Fit Center 3609 is at -8.756648 -0.617038 1.644952 ESP Fit Center 3610 is at -8.952232 0.568972 1.416208 ESP Fit Center 3611 is at -9.160107 0.208923 1.416208 ESP Fit Center 3612 is at -9.232301 -0.200509 1.416208 ESP Fit Center 3613 is at -9.160107 -0.609942 1.416208 ESP Fit Center 3614 is at -8.952232 -0.969991 1.416208 ESP Fit Center 3615 is at -9.018222 0.933959 1.112192 ESP Fit Center 3616 is at -9.298020 0.611056 1.112192 ESP Fit Center 3617 is at -9.475511 0.222404 1.112192 ESP Fit Center 3618 is at -9.536317 -0.200509 1.112192 ESP Fit Center 3619 is at -9.475511 -0.623423 1.112192 ESP Fit Center 3620 is at -9.298020 -1.012074 1.112192 ESP Fit Center 3621 is at -9.330019 0.946600 0.748148 ESP Fit Center 3622 is at -9.566915 0.603397 0.748148 ESP Fit Center 3623 is at -9.714794 0.213473 0.748148 ESP Fit Center 3624 is at -9.765060 -0.200509 0.748148 ESP Fit Center 3625 is at -9.714794 -0.614492 0.748148 ESP Fit Center 3626 is at -9.566915 -1.004415 0.748148 ESP Fit Center 3627 is at -9.330019 -1.347619 0.748148 ESP Fit Center 3628 is at -9.202287 1.262971 0.342332 ESP Fit Center 3629 is at -9.498680 0.966577 0.342332 ESP Fit Center 3630 is at -9.721689 0.611661 0.342332 ESP Fit Center 3631 is at -9.860130 0.216019 0.342332 ESP Fit Center 3632 is at -9.907062 -0.200509 0.342332 ESP Fit Center 3633 is at -9.860130 -0.617038 0.342332 ESP Fit Center 3634 is at -9.721689 -1.012680 0.342332 ESP Fit Center 3635 is at -9.498680 -1.367596 0.342332 ESP Fit Center 3636 is at -9.202287 -1.663990 0.342332 ESP Fit Center 3637 is at -9.112679 1.388654 -0.084908 ESP Fit Center 3638 is at -9.429111 1.119874 -0.084908 ESP Fit Center 3639 is at -9.680366 0.789354 -0.084908 ESP Fit Center 3640 is at -9.854694 0.412550 -0.084908 ESP Fit Center 3641 is at -9.943945 0.007079 -0.084908 ESP Fit Center 3642 is at -9.943945 -0.408098 -0.084908 ESP Fit Center 3643 is at -9.854694 -0.813568 -0.084908 ESP Fit Center 3644 is at -9.680366 -1.190373 -0.084908 ESP Fit Center 3645 is at -9.429111 -1.520892 -0.084908 ESP Fit Center 3646 is at -9.112679 -1.789672 -0.084908 ESP Fit Center 3647 is at -8.745865 -1.984145 -0.084908 ESP Fit Center 3648 is at -9.202287 1.262971 -0.512149 ESP Fit Center 3649 is at -9.498680 0.966577 -0.512149 ESP Fit Center 3650 is at -9.721689 0.611661 -0.512149 ESP Fit Center 3651 is at -9.860130 0.216019 -0.512149 ESP Fit Center 3652 is at -9.907062 -0.200509 -0.512149 ESP Fit Center 3653 is at -9.860130 -0.617038 -0.512149 ESP Fit Center 3654 is at -9.721689 -1.012680 -0.512149 ESP Fit Center 3655 is at -9.498680 -1.367596 -0.512149 ESP Fit Center 3656 is at -9.202287 -1.663990 -0.512149 ESP Fit Center 3657 is at -8.847370 -1.886998 -0.512149 ESP Fit Center 3658 is at -8.451728 -2.025439 -0.512149 ESP Fit Center 3659 is at -8.035200 -2.072371 -0.512149 ESP Fit Center 3660 is at -9.017873 1.223138 -0.917965 ESP Fit Center 3661 is at -9.330019 0.946600 -0.917965 ESP Fit Center 3662 is at -9.566915 0.603397 -0.917965 ESP Fit Center 3663 is at -9.714794 0.213473 -0.917965 ESP Fit Center 3664 is at -9.765060 -0.200509 -0.917965 ESP Fit Center 3665 is at -9.714794 -0.614492 -0.917965 ESP Fit Center 3666 is at -9.566915 -1.004415 -0.917965 ESP Fit Center 3667 is at -9.330019 -1.347619 -0.917965 ESP Fit Center 3668 is at -9.017873 -1.624156 -0.917965 ESP Fit Center 3669 is at -8.648617 -1.817957 -0.917965 ESP Fit Center 3670 is at -8.243712 -1.917757 -0.917965 ESP Fit Center 3671 is at -9.018222 0.933959 -1.282009 ESP Fit Center 3672 is at -9.298020 0.611056 -1.282009 ESP Fit Center 3673 is at -9.475511 0.222404 -1.282009 ESP Fit Center 3674 is at -9.536317 -0.200509 -1.282009 ESP Fit Center 3675 is at -9.475511 -0.623423 -1.282009 ESP Fit Center 3676 is at -9.298020 -1.012074 -1.282009 ESP Fit Center 3677 is at -9.018222 -1.334977 -1.282009 ESP Fit Center 3678 is at -8.658786 -1.565973 -1.282009 ESP Fit Center 3679 is at -8.248831 -1.686347 -1.282009 ESP Fit Center 3680 is at -8.952232 0.568972 -1.586025 ESP Fit Center 3681 is at -9.160107 0.208923 -1.586025 ESP Fit Center 3682 is at -9.232301 -0.200509 -1.586025 ESP Fit Center 3683 is at -9.160107 -0.609942 -1.586025 ESP Fit Center 3684 is at -8.952232 -0.969991 -1.586025 ESP Fit Center 3685 is at -8.633750 -1.237229 -1.586025 ESP Fit Center 3686 is at -8.243074 -1.379423 -1.586025 ESP Fit Center 3687 is at -8.756648 0.216019 -1.814769 ESP Fit Center 3688 is at -8.868257 -0.200509 -1.814769 ESP Fit Center 3689 is at -8.756648 -0.617038 -1.814769 ESP Fit Center 3690 is at -8.451728 -0.921958 -1.814769 ESP Fit Center 3691 is at -8.035200 -1.033566 -1.814769 ESP Fit Center 3692 is at -8.462440 -0.200509 -1.956770 ESP Fit Center 3693 is at -8.248820 -0.570510 -1.956770 ESP Fit Center 3694 is at 2.830770 4.037535 1.022540 ESP Fit Center 3695 is at 2.453199 4.222742 1.022540 ESP Fit Center 3696 is at 2.046075 4.328154 1.022540 ESP Fit Center 3697 is at 1.626066 4.349455 1.022540 ESP Fit Center 3698 is at 1.210367 4.285772 1.022540 ESP Fit Center 3699 is at 0.815997 4.139713 1.022540 ESP Fit Center 3700 is at 0.459100 3.917258 1.022540 ESP Fit Center 3701 is at 2.668208 4.325120 0.643389 ESP Fit Center 3702 is at 2.263037 4.465351 0.643389 ESP Fit Center 3703 is at 1.838648 4.526369 0.643389 ESP Fit Center 3704 is at 2.461712 4.521520 0.239296 ESP Fit Center 3705 is at 1.522961 2.634582 -2.540998 ESP Fit Center 3706 is at 3.604989 2.811863 1.611299 ESP Fit Center 3707 is at 2.873608 4.333295 -1.464812 ESP Fit Center 3708 is at 5.104583 2.920641 -1.843963 ESP Fit Center 3709 is at 3.089293 4.176781 -1.843963 ESP Fit Center 3710 is at 2.673594 4.113098 -1.843963 ESP Fit Center 3711 is at 4.602943 3.282757 -2.186654 ESP Fit Center 3712 is at 4.292445 3.575697 -2.186654 ESP Fit Center 3713 is at 3.922761 3.789134 -2.186654 ESP Fit Center 3714 is at 3.513819 3.911563 -2.186654 ESP Fit Center 3715 is at 3.087666 3.936384 -2.186654 ESP Fit Center 3716 is at 2.667276 3.862258 -2.186654 ESP Fit Center 3717 is at 4.061098 1.278254 2.366147 ESP Fit Center 3718 is at 4.563595 1.327757 2.257870 ESP Fit Center 3719 is at 4.263144 1.628208 2.257870 ESP Fit Center 3720 is at 3.852720 1.738181 2.257870 ESP Fit Center 3721 is at 3.442296 1.628208 2.257870 ESP Fit Center 3722 is at 4.771973 1.688678 2.081069 ESP Fit Center 3723 is at 4.452720 1.956563 2.081069 ESP Fit Center 3724 is at 4.061098 2.099102 2.081069 ESP Fit Center 3725 is at 3.644342 2.099102 2.081069 ESP Fit Center 3726 is at 3.252720 1.956563 2.081069 ESP Fit Center 3727 is at 5.170824 1.718890 1.841115 ESP Fit Center 3728 is at 4.905688 2.044786 1.841115 ESP Fit Center 3729 is at 4.562458 2.287065 1.841115 ESP Fit Center 3730 is at 4.166589 2.427756 1.841115 ESP Fit Center 3731 is at 3.747443 2.456427 1.841115 ESP Fit Center 3732 is at 5.261098 2.099102 1.545298 ESP Fit Center 3733 is at 4.950600 2.392042 1.545298 ESP Fit Center 3734 is at 4.580915 2.605479 1.545298 ESP Fit Center 3735 is at 4.171973 2.727908 1.545298 ESP Fit Center 3736 is at 5.284711 2.423786 1.202608 ESP Fit Center 3737 is at 4.952151 2.681207 1.202608 ESP Fit Center 3738 is at 2.923790 -1.256007 -0.414148 ESP Fit Center 3739 is at 2.725089 -1.035782 -0.818240 ESP Fit Center 3740 is at 3.115096 -1.213892 -0.818240 ESP Fit Center 3741 is at 2.937378 -0.948719 -1.197392 ESP Fit Center 3742 is at 3.331748 -1.094778 -1.197392 ESP Fit Center 3743 is at 2.591060 -0.419948 -1.540082 ESP Fit Center 3744 is at 2.933466 -0.674861 -1.540082 ESP Fit Center 3745 is at 3.325430 -0.843937 -1.540082 ESP Fit Center 3746 is at 2.656038 -0.056240 -1.835899 ESP Fit Center 3747 is at 2.963081 -0.342999 -1.835899 ESP Fit Center 3748 is at 3.336104 -0.536284 -1.835899 ESP Fit Center 3749 is at 3.252720 -0.121898 -2.075853 ESP Fit Center 3750 is at 5.793992 1.941043 1.475839 ESP Fit Center 3751 is at 5.398124 2.081735 1.475839 ESP Fit Center 3752 is at 6.182134 2.046020 1.180022 ESP Fit Center 3753 is at 5.812449 2.259458 1.180022 ESP Fit Center 3754 is at 5.403507 2.381887 1.180022 ESP Fit Center 3755 is at 6.516245 2.077765 0.837332 ESP Fit Center 3756 is at 6.183685 2.335185 0.837332 ESP Fit Center 3757 is at 5.806114 2.520392 0.837332 ESP Fit Center 3758 is at 5.398991 2.625804 0.837332 ESP Fit Center 3759 is at 6.716464 2.127620 0.458180 ESP Fit Center 3760 is at 6.392435 2.408394 0.458180 ESP Fit Center 3761 is at 6.021124 2.622770 0.458180 ESP Fit Center 3762 is at 5.615952 2.763001 0.458180 ESP Fit Center 3763 is at 6.864168 2.126375 0.054088 ESP Fit Center 3764 is at 6.557896 2.419200 0.054088 ESP Fit Center 3765 is at 6.204261 2.652633 0.054088 ESP Fit Center 3766 is at 5.814628 2.819170 0.054088 ESP Fit Center 3767 is at 3.822594 -0.765970 -1.905358 ESP Fit Center 3768 is at 3.669281 -0.043298 -2.201175 ESP Fit Center 3769 is at 3.887572 -0.402262 -2.201175 ESP Fit Center 3770 is at 4.194615 -0.689020 -2.201175 ESP Fit Center 3771 is at 3.956623 0.160887 -2.441129 ESP Fit Center 3772 is at 4.165001 -0.200034 -2.441129 ESP Fit Center 3773 is at 4.484254 -0.467919 -2.441129 ESP Fit Center 3774 is at 4.875876 -0.610458 -2.441129 ESP Fit Center 3775 is at 4.263406 0.571311 -2.617930 ESP Fit Center 3776 is at 4.373379 0.160887 -2.617930 ESP Fit Center 3777 is at 4.673830 -0.139564 -2.617930 ESP Fit Center 3778 is at 5.084254 -0.249537 -2.617930 ESP Fit Center 3779 is at 5.494678 -0.139564 -2.617930 ESP Fit Center 3780 is at 4.667498 0.571311 -2.726207 ESP Fit Center 3781 is at 4.875876 0.210390 -2.726207 ESP Fit Center 3782 is at 6.223060 -0.001436 3.087099 ESP Fit Center 3783 is at 6.520049 -1.109815 3.087099 ESP Fit Center 3784 is at 6.025117 0.474099 2.943500 ESP Fit Center 3785 is at 6.733857 -1.473149 2.943500 ESP Fit Center 3786 is at 6.134156 0.820358 2.746570 ESP Fit Center 3787 is at 5.711109 0.849295 2.746570 ESP Fit Center 3788 is at 6.533707 -2.086598 2.746570 ESP Fit Center 3789 is at 6.880132 -1.842065 2.746570 ESP Fit Center 3790 is at 5.817365 1.181878 2.500318 ESP Fit Center 3791 is at 5.397691 1.134592 2.500318 ESP Fit Center 3792 is at 6.635670 -2.403347 2.500318 ESP Fit Center 3793 is at 6.993266 -2.178654 2.500318 ESP Fit Center 3794 is at 5.920930 1.469973 2.209758 ESP Fit Center 3795 is at 5.507609 1.450284 2.209758 ESP Fit Center 3796 is at 5.105483 1.352729 2.209758 ESP Fit Center 3797 is at 6.721540 -2.683988 2.209758 ESP Fit Center 3798 is at 7.079893 -2.477093 2.209758 ESP Fit Center 3799 is at 7.392615 -2.206118 2.209758 ESP Fit Center 3800 is at 6.327801 1.664310 1.880805 ESP Fit Center 3801 is at 5.920192 1.716507 1.880805 ESP Fit Center 3802 is at 5.509625 1.699066 1.880805 ESP Fit Center 3803 is at 6.327801 -3.072551 1.880805 ESP Fit Center 3804 is at 6.720726 -2.952219 1.880805 ESP Fit Center 3805 is at 7.087662 -2.767214 1.880805 ESP Fit Center 3806 is at 7.418055 -2.522857 1.880805 ESP Fit Center 3807 is at 7.702398 -2.226178 1.880805 ESP Fit Center 3808 is at 6.227183 1.883366 1.520155 ESP Fit Center 3809 is at 5.817365 1.915620 1.520155 ESP Fit Center 3810 is at 6.227183 -3.291607 1.520155 ESP Fit Center 3811 is at 6.626910 -3.195641 1.520155 ESP Fit Center 3812 is at 7.006702 -3.038326 1.520155 ESP Fit Center 3813 is at 7.357210 -2.823535 1.520155 ESP Fit Center 3814 is at 7.669801 -2.556557 1.520155 ESP Fit Center 3815 is at 6.432266 1.989937 1.135149 ESP Fit Center 3816 is at 7.843037 -2.583669 1.135149 ESP Fit Center 3817 is at 8.100544 -2.260765 1.135149 ESP Fit Center 3818 is at 5.299576 -3.507387 0.733626 ESP Fit Center 3819 is at 7.013761 1.915620 0.323759 ESP Fit Center 3820 is at 5.005976 -3.467460 0.323759 ESP Fit Center 3821 is at 7.302402 1.729205 -0.086107 ESP Fit Center 3822 is at 3.154779 -1.722474 -0.086107 ESP Fit Center 3823 is at 3.331426 -2.099297 -0.086107 ESP Fit Center 3824 is at 3.561058 -2.446385 -0.086107 ESP Fit Center 3825 is at 3.838778 -2.756339 -0.086107 ESP Fit Center 3826 is at 4.158668 -3.022554 -0.086107 ESP Fit Center 3827 is at 4.513911 -3.239356 -0.086107 ESP Fit Center 3828 is at 7.540279 1.456346 -0.487630 ESP Fit Center 3829 is at 3.176793 -1.518629 -0.487630 ESP Fit Center 3830 is at 3.327682 -1.903089 -0.487630 ESP Fit Center 3831 is at 3.534187 -2.260765 -0.487630 ESP Fit Center 3832 is at 3.791694 -2.583669 -0.487630 ESP Fit Center 3833 is at 4.094451 -2.864587 -0.487630 ESP Fit Center 3834 is at 4.435695 -3.097243 -0.487630 ESP Fit Center 3835 is at 8.457938 -1.518629 -0.487630 ESP Fit Center 3836 is at 8.437105 -0.704121 -0.872636 ESP Fit Center 3837 is at 8.404852 -0.294303 -0.872636 ESP Fit Center 3838 is at 8.151571 0.485217 -0.872636 ESP Fit Center 3839 is at 7.936780 0.835724 -0.872636 ESP Fit Center 3840 is at 7.669801 1.148316 -0.872636 ESP Fit Center 3841 is at 3.325844 -1.513665 -0.872636 ESP Fit Center 3842 is at 3.483160 -1.893458 -0.872636 ESP Fit Center 3843 is at 3.697951 -2.243965 -0.872636 ESP Fit Center 3844 is at 3.964929 -2.556557 -0.872636 ESP Fit Center 3845 is at 8.404852 -1.113938 -0.872636 ESP Fit Center 3846 is at 8.240175 -0.704121 -1.233286 ESP Fit Center 3847 is at 8.205326 -0.294664 -1.233286 ESP Fit Center 3848 is at 8.101778 0.103014 -1.233286 ESP Fit Center 3849 is at 7.932513 0.477472 -1.233286 ESP Fit Center 3850 is at 7.702398 0.817937 -1.233286 ESP Fit Center 3851 is at 3.472732 -1.314616 -1.233286 ESP Fit Center 3852 is at 3.609632 -1.702079 -1.233286 ESP Fit Center 3853 is at 3.810044 -2.060833 -1.233286 ESP Fit Center 3854 is at 4.068203 -2.380557 -1.233286 ESP Fit Center 3855 is at 7.954591 -0.292204 -1.562239 ESP Fit Center 3856 is at 7.838013 0.104825 -1.562239 ESP Fit Center 3857 is at 7.648403 0.472616 -1.562239 ESP Fit Center 3858 is at 3.728972 -1.317328 -1.562239 ESP Fit Center 3859 is at 3.882763 -1.701477 -1.562239 ESP Fit Center 3860 is at 4.106475 -2.049580 -1.562239 ESP Fit Center 3861 is at 7.656078 -0.284446 -1.852799 ESP Fit Center 3862 is at 7.516592 0.114184 -1.852799 ESP Fit Center 3863 is at 7.291899 0.471781 -1.852799 ESP Fit Center 3864 is at 3.978652 -1.123795 -1.852799 ESP Fit Center 3865 is at 4.118139 -1.522425 -1.852799 ESP Fit Center 3866 is at 7.316671 -0.284035 -2.099051 ESP Fit Center 3867 is at 7.147735 0.104895 -2.099051 ESP Fit Center 3868 is at 4.274822 -0.916138 -2.099051 ESP Fit Center 3869 is at 4.389225 -1.324449 -2.099051 ESP Fit Center 3870 is at 6.733857 0.064908 -2.295981 ESP Fit Center 3871 is at 5.005976 -0.704121 -2.439580 ESP Fit Center 3872 is at 5.612432 -0.349166 -2.526926 ESP Fit Center 3873 is at 1.278639 0.134206 1.829063 ESP Fit Center 3874 is at 1.705879 0.134206 1.780924 ESP Fit Center 3875 is at 1.492259 0.504207 1.780924 ESP Fit Center 3876 is at 1.065019 0.504207 1.780924 ESP Fit Center 3877 is at 0.851399 0.134206 1.780924 ESP Fit Center 3878 is at 1.065019 -0.235795 1.780924 ESP Fit Center 3879 is at 1.492259 -0.235795 1.780924 ESP Fit Center 3880 is at 0.557191 -0.282322 1.638923 ESP Fit Center 3881 is at 0.862111 -0.587242 1.638923 ESP Fit Center 3882 is at 1.278639 -0.698851 1.638923 ESP Fit Center 3883 is at 1.695167 -0.587242 1.638923 ESP Fit Center 3884 is at 0.361607 -0.635275 1.410179 ESP Fit Center 3885 is at 0.680089 -0.902513 1.410179 ESP Fit Center 3886 is at 1.070765 -1.044708 1.410179 ESP Fit Center 3887 is at 1.486513 -1.044708 1.410179 ESP Fit Center 3888 is at 1.877189 -0.902513 1.410179 ESP Fit Center 3889 is at 0.295617 -1.000262 1.106163 ESP Fit Center 3890 is at 0.655053 -1.231257 1.106163 ESP Fit Center 3891 is at 1.065008 -1.351631 1.106163 ESP Fit Center 3892 is at 1.492270 -1.351631 1.106163 ESP Fit Center 3893 is at 1.902225 -1.231257 1.106163 ESP Fit Center 3894 is at 0.665222 -1.483241 0.742119 ESP Fit Center 3895 is at 1.070127 -1.583041 0.742119 ESP Fit Center 3896 is at 1.487151 -1.583041 0.742119 ESP Fit Center 3897 is at 1.892056 -1.483241 0.742119 ESP Fit Center 3898 is at 2.261312 -1.289441 0.742119 ESP Fit Center 3899 is at 0.862111 -1.690724 0.336303 ESP Fit Center 3900 is at 1.278639 -1.737655 0.336303 ESP Fit Center 3901 is at 1.695167 -1.690724 0.336303 ESP Fit Center 3902 is at 2.090809 -1.552283 0.336303 ESP Fit Center 3903 is at 2.445726 -1.329274 0.336303 ESP Fit Center 3904 is at 0.968018 -1.760501 -0.090937 ESP Fit Center 3905 is at 1.382586 -1.782978 -0.090937 ESP Fit Center 3906 is at 1.792293 -1.715810 -0.090937 ESP Fit Center 3907 is at 2.177983 -1.562137 -0.090937 ESP Fit Center 3908 is at 2.521621 -1.329145 -0.090937 ESP Fit Center 3909 is at 1.278639 -1.737655 -0.518178 ESP Fit Center 3910 is at 1.695167 -1.690724 -0.518178 ESP Fit Center 3911 is at 2.090809 -1.552283 -0.518178 ESP Fit Center 3912 is at 2.445726 -1.329274 -0.518178 ESP Fit Center 3913 is at 1.487151 -1.583041 -0.923994 ESP Fit Center 3914 is at 1.892056 -1.483241 -0.923994 ESP Fit Center 3915 is at 2.261312 -1.289441 -0.923994 ESP Fit Center 3916 is at 2.573458 -1.012903 -0.923994 ESP Fit Center 3917 is at 1.492270 -1.351631 -1.288038 ESP Fit Center 3918 is at 1.902225 -1.231257 -1.288038 ESP Fit Center 3919 is at 2.261661 -1.000262 -1.288038 ESP Fit Center 3920 is at 2.541459 -0.677359 -1.288038 ESP Fit Center 3921 is at 1.486513 -1.044708 -1.592054 ESP Fit Center 3922 is at 1.877189 -0.902513 -1.592054 ESP Fit Center 3923 is at 1.312279 -0.925936 -2.079849 ESP Fit Center 3924 is at 1.707921 -0.787495 -2.079849 ESP Fit Center 3925 is at 2.062837 -0.564486 -2.079849 ESP Fit Center 3926 is at 2.359231 -0.268092 -2.079849 ESP Fit Center 3927 is at 2.582240 0.086824 -2.079849 ESP Fit Center 3928 is at 0.687239 2.616242 -2.485666 ESP Fit Center 3929 is at 0.282334 2.516442 -2.485666 ESP Fit Center 3930 is at -0.086922 2.322641 -2.485666 ESP Fit Center 3931 is at -0.399068 2.046104 -2.485666 ESP Fit Center 3932 is at -0.635964 1.702900 -2.485666 ESP Fit Center 3933 is at 1.104262 -0.818253 -2.485666 ESP Fit Center 3934 is at 1.509168 -0.718453 -2.485666 ESP Fit Center 3935 is at 1.878423 -0.524653 -2.485666 ESP Fit Center 3936 is at 2.190570 -0.248115 -2.485666 ESP Fit Center 3937 is at 2.427466 0.095088 -2.485666 ESP Fit Center 3938 is at 1.519337 2.264458 -2.849709 ESP Fit Center 3939 is at 1.109382 2.384832 -2.849709 ESP Fit Center 3940 is at 0.682120 2.384832 -2.849709 ESP Fit Center 3941 is at 0.272165 2.264458 -2.849709 ESP Fit Center 3942 is at -0.087271 2.033462 -2.849709 ESP Fit Center 3943 is at -0.367069 1.710559 -2.849709 ESP Fit Center 3944 is at -0.544560 1.321908 -2.849709 ESP Fit Center 3945 is at -0.605366 0.898994 -2.849709 ESP Fit Center 3946 is at 0.682120 -0.586843 -2.849709 ESP Fit Center 3947 is at 1.109382 -0.586843 -2.849709 ESP Fit Center 3948 is at 1.519337 -0.466469 -2.849709 ESP Fit Center 3949 is at 1.878773 -0.235474 -2.849709 ESP Fit Center 3950 is at 2.158570 0.087430 -2.849709 ESP Fit Center 3951 is at 2.336062 0.476081 -2.849709 ESP Fit Center 3952 is at 2.092851 0.898994 -3.153725 ESP Fit Center 3953 is at 2.020657 1.308427 -3.153725 ESP Fit Center 3954 is at 1.812783 1.668476 -3.153725 ESP Fit Center 3955 is at 1.494301 1.935714 -3.153725 ESP Fit Center 3956 is at 1.103625 2.077908 -3.153725 ESP Fit Center 3957 is at 0.687877 2.077908 -3.153725 ESP Fit Center 3958 is at 0.297201 1.935714 -3.153725 ESP Fit Center 3959 is at -0.021281 1.668476 -3.153725 ESP Fit Center 3960 is at -0.229156 1.308427 -3.153725 ESP Fit Center 3961 is at -0.301350 0.898994 -3.153725 ESP Fit Center 3962 is at -0.229156 0.489562 -3.153725 ESP Fit Center 3963 is at -0.021281 0.129513 -3.153725 ESP Fit Center 3964 is at 0.297201 -0.137725 -3.153725 ESP Fit Center 3965 is at 0.687877 -0.279919 -3.153725 ESP Fit Center 3966 is at 1.103625 -0.279919 -3.153725 ESP Fit Center 3967 is at 1.494301 -0.137725 -3.153725 ESP Fit Center 3968 is at 1.812783 0.129513 -3.153725 ESP Fit Center 3969 is at 2.020657 0.489562 -3.153725 ESP Fit Center 3970 is at 1.728808 0.898994 -3.382469 ESP Fit Center 3971 is at 1.617199 1.315523 -3.382469 ESP Fit Center 3972 is at 1.312279 1.620443 -3.382469 ESP Fit Center 3973 is at 0.895751 1.732051 -3.382469 ESP Fit Center 3974 is at 0.479222 1.620443 -3.382469 ESP Fit Center 3975 is at 0.174303 1.315523 -3.382469 ESP Fit Center 3976 is at 0.062694 0.898994 -3.382469 ESP Fit Center 3977 is at 0.174303 0.482466 -3.382469 ESP Fit Center 3978 is at 0.479222 0.177546 -3.382469 ESP Fit Center 3979 is at 0.895751 0.065938 -3.382469 ESP Fit Center 3980 is at 1.312279 0.177546 -3.382469 ESP Fit Center 3981 is at 1.617199 0.482466 -3.382469 ESP Fit Center 3982 is at 1.322991 0.898994 -3.524470 ESP Fit Center 3983 is at 1.109371 1.268995 -3.524470 ESP Fit Center 3984 is at 0.682131 1.268995 -3.524470 ESP Fit Center 3985 is at 0.468511 0.898994 -3.524470 ESP Fit Center 3986 is at 0.682131 0.528993 -3.524470 ESP Fit Center 3987 is at 1.109371 0.528993 -3.524470 ESP Fit Center 3988 is at 0.895751 0.898994 -3.572609 ESP Fit Center 3989 is at 0.705780 4.199287 0.839695 ESP Fit Center 3990 is at 1.517961 4.648405 0.535679 ESP Fit Center 3991 is at 1.090699 4.648405 0.535679 ESP Fit Center 3992 is at 0.680744 4.528031 0.535679 ESP Fit Center 3993 is at 0.321308 4.297036 0.535679 ESP Fit Center 3994 is at 0.041510 3.974132 0.535679 ESP Fit Center 3995 is at 2.287003 4.586215 0.171635 ESP Fit Center 3996 is at 1.917747 4.780015 0.171635 ESP Fit Center 3997 is at 1.512842 4.879815 0.171635 ESP Fit Center 3998 is at 1.095818 4.879815 0.171635 ESP Fit Center 3999 is at 0.690913 4.780015 0.171635 ESP Fit Center 4000 is at 0.321657 4.586215 0.171635 ESP Fit Center 4001 is at 0.009511 4.309677 0.171635 ESP Fit Center 4002 is at -0.227385 3.966474 0.171635 ESP Fit Center 4003 is at 2.471417 4.626048 -0.234181 ESP Fit Center 4004 is at 2.116500 4.849057 -0.234181 ESP Fit Center 4005 is at 1.720858 4.987498 -0.234181 ESP Fit Center 4006 is at 1.304330 5.034429 -0.234181 ESP Fit Center 4007 is at 0.887802 4.987498 -0.234181 ESP Fit Center 4008 is at 0.492160 4.849057 -0.234181 ESP Fit Center 4009 is at 0.137243 4.626048 -0.234181 ESP Fit Center 4010 is at -0.159150 4.329654 -0.234181 ESP Fit Center 4011 is at -0.382159 3.974738 -0.234181 ESP Fit Center 4012 is at 2.547312 4.625919 -0.661421 ESP Fit Center 4013 is at 2.203674 4.858911 -0.661421 ESP Fit Center 4014 is at 1.817984 5.012584 -0.661421 ESP Fit Center 4015 is at 1.408277 5.079752 -0.661421 ESP Fit Center 4016 is at 0.993709 5.057275 -0.661421 ESP Fit Center 4017 is at 0.593665 4.946203 -0.661421 ESP Fit Center 4018 is at 0.226851 4.751730 -0.661421 ESP Fit Center 4019 is at -0.089581 4.482951 -0.661421 ESP Fit Center 4020 is at -0.340836 4.152431 -0.661421 ESP Fit Center 4021 is at -0.515164 3.775627 -0.661421 ESP Fit Center 4022 is at 2.471417 4.626048 -1.088662 ESP Fit Center 4023 is at 2.116500 4.849057 -1.088662 ESP Fit Center 4024 is at 1.720858 4.987498 -1.088662 ESP Fit Center 4025 is at 1.304330 5.034429 -1.088662 ESP Fit Center 4026 is at 0.887802 4.987498 -1.088662 ESP Fit Center 4027 is at 0.492160 4.849057 -1.088662 ESP Fit Center 4028 is at 0.137243 4.626048 -1.088662 ESP Fit Center 4029 is at -0.159150 4.329654 -1.088662 ESP Fit Center 4030 is at -0.382159 3.974738 -1.088662 ESP Fit Center 4031 is at -0.520600 3.579096 -1.088662 ESP Fit Center 4032 is at 2.599149 4.309677 -1.494478 ESP Fit Center 4033 is at 2.287003 4.586215 -1.494478 ESP Fit Center 4034 is at 1.917747 4.780015 -1.494478 ESP Fit Center 4035 is at 1.512842 4.879815 -1.494478 ESP Fit Center 4036 is at 1.095818 4.879815 -1.494478 ESP Fit Center 4037 is at 0.690913 4.780015 -1.494478 ESP Fit Center 4038 is at 0.321657 4.586215 -1.494478 ESP Fit Center 4039 is at 0.009511 4.309677 -1.494478 ESP Fit Center 4040 is at -0.227385 3.966474 -1.494478 ESP Fit Center 4041 is at -0.375264 3.576550 -1.494478 ESP Fit Center 4042 is at 2.287352 4.297036 -1.858522 ESP Fit Center 4043 is at 1.927916 4.528031 -1.858522 ESP Fit Center 4044 is at 1.517961 4.648405 -1.858522 ESP Fit Center 4045 is at 1.090699 4.648405 -1.858522 ESP Fit Center 4046 is at 0.680744 4.528031 -1.858522 ESP Fit Center 4047 is at 0.321308 4.297036 -1.858522 ESP Fit Center 4048 is at 0.041510 3.974132 -1.858522 ESP Fit Center 4049 is at -0.135981 3.585481 -1.858522 ESP Fit Center 4050 is at -0.196786 3.162568 -1.858522 ESP Fit Center 4051 is at 2.221362 3.932049 -2.162538 ESP Fit Center 4052 is at 1.902880 4.199287 -2.162538 ESP Fit Center 4053 is at 1.512204 4.341481 -2.162538 ESP Fit Center 4054 is at 1.096456 4.341481 -2.162538 ESP Fit Center 4055 is at 0.705780 4.199287 -2.162538 ESP Fit Center 4056 is at 0.387298 3.932049 -2.162538 ESP Fit Center 4057 is at 0.179424 3.572000 -2.162538 ESP Fit Center 4058 is at 0.107230 3.162568 -2.162538 ESP Fit Center 4059 is at 0.179424 2.753135 -2.162538 ESP Fit Center 4060 is at 2.025778 3.579096 -2.391282 ESP Fit Center 4061 is at 1.720858 3.884016 -2.391282 ESP Fit Center 4062 is at 1.304330 3.995624 -2.391282 ESP Fit Center 4063 is at 0.887802 3.884016 -2.391282 ESP Fit Center 4064 is at 0.582882 3.579096 -2.391282 ESP Fit Center 4065 is at 0.471273 3.162568 -2.391282 ESP Fit Center 4066 is at 0.582882 2.746039 -2.391282 ESP Fit Center 4067 is at 1.731570 3.162568 -2.533283 ESP Fit Center 4068 is at 1.517950 3.532568 -2.533283 ESP Fit Center 4069 is at 1.090710 3.532568 -2.533283 ESP Fit Center 4070 is at 0.877090 3.162568 -2.533283 ESP Fit Center 4071 is at 1.090710 2.792567 -2.533283 ESP Fit Center 4072 is at 1.517950 2.792567 -2.533283 ESP Fit Center 4073 is at 1.304330 3.162568 -2.581421 ESP Fit Center 4074 is at 1.709271 2.405397 2.832925 ESP Fit Center 4075 is at 2.136511 2.405397 2.784786 ESP Fit Center 4076 is at 1.922891 2.775398 2.784786 ESP Fit Center 4077 is at 1.495651 2.775398 2.784786 ESP Fit Center 4078 is at 1.282031 2.405397 2.784786 ESP Fit Center 4079 is at 1.495651 2.035397 2.784786 ESP Fit Center 4080 is at 1.922891 2.035397 2.784786 ESP Fit Center 4081 is at 2.542328 2.405397 2.642785 ESP Fit Center 4082 is at 2.430719 2.821926 2.642785 ESP Fit Center 4083 is at 2.125799 3.126846 2.642785 ESP Fit Center 4084 is at 1.709271 3.238454 2.642785 ESP Fit Center 4085 is at 1.292742 3.126846 2.642785 ESP Fit Center 4086 is at 0.987823 2.821926 2.642785 ESP Fit Center 4087 is at 0.876214 2.405397 2.642785 ESP Fit Center 4088 is at 0.987823 1.988869 2.642785 ESP Fit Center 4089 is at 1.292742 1.683949 2.642785 ESP Fit Center 4090 is at 1.709271 1.572341 2.642785 ESP Fit Center 4091 is at 2.125799 1.683949 2.642785 ESP Fit Center 4092 is at 2.430719 1.988869 2.642785 ESP Fit Center 4093 is at 2.906371 2.405397 2.414041 ESP Fit Center 4094 is at 2.834177 2.814830 2.414041 ESP Fit Center 4095 is at 2.626303 3.174879 2.414041 ESP Fit Center 4096 is at 2.307821 3.442117 2.414041 ESP Fit Center 4097 is at 1.917145 3.584311 2.414041 ESP Fit Center 4098 is at 1.501397 3.584311 2.414041 ESP Fit Center 4099 is at 1.110721 3.442117 2.414041 ESP Fit Center 4100 is at 0.792239 3.174879 2.414041 ESP Fit Center 4101 is at 0.584364 2.814830 2.414041 ESP Fit Center 4102 is at 0.512170 2.405397 2.414041 ESP Fit Center 4103 is at 0.584364 1.995965 2.414041 ESP Fit Center 4104 is at 0.792239 1.635916 2.414041 ESP Fit Center 4105 is at 1.110721 1.368678 2.414041 ESP Fit Center 4106 is at 1.501397 1.226484 2.414041 ESP Fit Center 4107 is at 1.917145 1.226484 2.414041 ESP Fit Center 4108 is at 2.307821 1.368678 2.414041 ESP Fit Center 4109 is at 2.626303 1.635916 2.414041 ESP Fit Center 4110 is at 2.834177 1.995965 2.414041 ESP Fit Center 4111 is at 3.210387 2.405397 2.110025 ESP Fit Center 4112 is at 3.149582 2.828311 2.110025 ESP Fit Center 4113 is at 2.972090 3.216962 2.110025 ESP Fit Center 4114 is at 2.692293 3.539866 2.110025 ESP Fit Center 4115 is at 2.332857 3.770861 2.110025 ESP Fit Center 4116 is at 1.922902 3.891235 2.110025 ESP Fit Center 4117 is at 1.495640 3.891235 2.110025 ESP Fit Center 4118 is at 1.085685 3.770861 2.110025 ESP Fit Center 4119 is at 0.726249 3.539866 2.110025 ESP Fit Center 4120 is at 0.446451 3.216962 2.110025 ESP Fit Center 4121 is at 0.268960 2.828311 2.110025 ESP Fit Center 4122 is at 0.208154 2.405397 2.110025 ESP Fit Center 4123 is at 0.268960 1.982484 2.110025 ESP Fit Center 4124 is at 0.446451 1.593833 2.110025 ESP Fit Center 4125 is at 0.726249 1.270929 2.110025 ESP Fit Center 4126 is at 1.085685 1.039934 2.110025 ESP Fit Center 4127 is at 1.495640 0.919560 2.110025 ESP Fit Center 4128 is at 1.922902 0.919560 2.110025 ESP Fit Center 4129 is at 3.149582 1.982484 2.110025 ESP Fit Center 4130 is at 3.388864 2.819380 1.745981 ESP Fit Center 4131 is at 3.240986 3.209304 1.745981 ESP Fit Center 4132 is at 3.004090 3.552507 1.745981 ESP Fit Center 4133 is at 2.691943 3.829044 1.745981 ESP Fit Center 4134 is at 2.322688 4.022845 1.745981 ESP Fit Center 4135 is at 1.917782 4.122645 1.745981 ESP Fit Center 4136 is at 1.500759 4.122645 1.745981 ESP Fit Center 4137 is at 1.095854 4.022845 1.745981 ESP Fit Center 4138 is at 0.726598 3.829044 1.745981 ESP Fit Center 4139 is at 0.414452 3.552507 1.745981 ESP Fit Center 4140 is at 0.177556 3.209304 1.745981 ESP Fit Center 4141 is at 1.500759 0.688150 1.745981 ESP Fit Center 4142 is at 2.876357 3.868878 1.340165 ESP Fit Center 4143 is at 2.521441 4.091886 1.340165 ESP Fit Center 4144 is at 2.125799 4.230328 1.340165 ESP Fit Center 4145 is at 1.709271 4.277259 1.340165 ESP Fit Center 4146 is at 1.292742 4.230328 1.340165 ESP Fit Center 4147 is at 0.897101 4.091886 1.340165 ESP Fit Center 4148 is at 0.542184 3.868878 1.340165 ESP Fit Center 4149 is at 0.245791 3.572484 1.340165 ESP Fit Center 4150 is at 4.928931 2.795021 -2.163305 ESP Fit Center 4151 is at 2.825914 0.157921 -2.163305 ESP Fit Center 4152 is at 4.922036 2.396834 -2.569121 ESP Fit Center 4153 is at 4.774157 2.786757 -2.569121 ESP Fit Center 4154 is at 4.537261 3.129961 -2.569121 ESP Fit Center 4155 is at 4.225115 3.406498 -2.569121 ESP Fit Center 4156 is at 3.855859 3.600299 -2.569121 ESP Fit Center 4157 is at 3.450954 3.700099 -2.569121 ESP Fit Center 4158 is at 3.033930 3.700099 -2.569121 ESP Fit Center 4159 is at 2.629025 3.600299 -2.569121 ESP Fit Center 4160 is at 2.259769 3.406498 -2.569121 ESP Fit Center 4161 is at 1.947623 3.129961 -2.569121 ESP Fit Center 4162 is at 1.710727 2.786757 -2.569121 ESP Fit Center 4163 is at 2.629025 0.365404 -2.569121 ESP Fit Center 4164 is at 3.033930 0.265604 -2.569121 ESP Fit Center 4165 is at 3.450954 0.265604 -2.569121 ESP Fit Center 4166 is at 3.855859 0.365404 -2.569121 ESP Fit Center 4167 is at 4.743559 1.982851 -2.933165 ESP Fit Center 4168 is at 4.682753 2.405765 -2.933165 ESP Fit Center 4169 is at 4.505262 2.794416 -2.933165 ESP Fit Center 4170 is at 4.225464 3.117319 -2.933165 ESP Fit Center 4171 is at 3.866028 3.348315 -2.933165 ESP Fit Center 4172 is at 3.456073 3.468688 -2.933165 ESP Fit Center 4173 is at 3.028811 3.468688 -2.933165 ESP Fit Center 4174 is at 2.618856 3.348315 -2.933165 ESP Fit Center 4175 is at 2.259420 3.117319 -2.933165 ESP Fit Center 4176 is at 1.979623 2.794416 -2.933165 ESP Fit Center 4177 is at 1.802131 2.405765 -2.933165 ESP Fit Center 4178 is at 2.618856 0.617388 -2.933165 ESP Fit Center 4179 is at 3.028811 0.497014 -2.933165 ESP Fit Center 4180 is at 3.456073 0.497014 -2.933165 ESP Fit Center 4181 is at 3.866028 0.617388 -2.933165 ESP Fit Center 4182 is at 4.225464 0.848383 -2.933165 ESP Fit Center 4183 is at 4.505262 1.171286 -2.933165 ESP Fit Center 4184 is at 4.682753 1.559938 -2.933165 ESP Fit Center 4185 is at 4.439542 1.982851 -3.237181 ESP Fit Center 4186 is at 4.367349 2.392284 -3.237181 ESP Fit Center 4187 is at 4.159474 2.752332 -3.237181 ESP Fit Center 4188 is at 3.840992 3.019571 -3.237181 ESP Fit Center 4189 is at 3.450316 3.161765 -3.237181 ESP Fit Center 4190 is at 3.034568 3.161765 -3.237181 ESP Fit Center 4191 is at 2.643892 3.019571 -3.237181 ESP Fit Center 4192 is at 2.325410 2.752332 -3.237181 ESP Fit Center 4193 is at 2.117536 2.392284 -3.237181 ESP Fit Center 4194 is at 2.045342 1.982851 -3.237181 ESP Fit Center 4195 is at 2.117536 1.573419 -3.237181 ESP Fit Center 4196 is at 2.325410 1.213370 -3.237181 ESP Fit Center 4197 is at 2.643892 0.946132 -3.237181 ESP Fit Center 4198 is at 3.034568 0.803937 -3.237181 ESP Fit Center 4199 is at 3.450316 0.803937 -3.237181 ESP Fit Center 4200 is at 3.840992 0.946132 -3.237181 ESP Fit Center 4201 is at 4.159474 1.213370 -3.237181 ESP Fit Center 4202 is at 4.367349 1.573419 -3.237181 ESP Fit Center 4203 is at 4.075499 1.982851 -3.465925 ESP Fit Center 4204 is at 3.963890 2.399380 -3.465925 ESP Fit Center 4205 is at 3.658970 2.704300 -3.465925 ESP Fit Center 4206 is at 3.242442 2.815908 -3.465925 ESP Fit Center 4207 is at 2.825914 2.704300 -3.465925 ESP Fit Center 4208 is at 2.520994 2.399380 -3.465925 ESP Fit Center 4209 is at 2.409385 1.982851 -3.465925 ESP Fit Center 4210 is at 2.520994 1.566323 -3.465925 ESP Fit Center 4211 is at 2.825914 1.261403 -3.465925 ESP Fit Center 4212 is at 3.242442 1.149794 -3.465925 ESP Fit Center 4213 is at 3.658970 1.261403 -3.465925 ESP Fit Center 4214 is at 3.963890 1.566323 -3.465925 ESP Fit Center 4215 is at 3.669682 1.982851 -3.607926 ESP Fit Center 4216 is at 3.456062 2.352852 -3.607926 ESP Fit Center 4217 is at 3.028822 2.352852 -3.607926 ESP Fit Center 4218 is at 2.815202 1.982851 -3.607926 ESP Fit Center 4219 is at 3.028822 1.612850 -3.607926 ESP Fit Center 4220 is at 3.456062 1.612850 -3.607926 ESP Fit Center 4221 is at 3.242442 1.982851 -3.656064 ESP Fit Center 4222 is at 3.775672 2.997812 1.532457 ESP Fit Center 4223 is at 4.202912 2.997812 1.484318 ESP Fit Center 4224 is at 3.989292 3.367813 1.484318 ESP Fit Center 4225 is at 3.562052 3.367813 1.484318 ESP Fit Center 4226 is at 4.608729 2.997812 1.342317 ESP Fit Center 4227 is at 4.497120 3.414341 1.342317 ESP Fit Center 4228 is at 4.192200 3.719261 1.342317 ESP Fit Center 4229 is at 3.775672 3.830869 1.342317 ESP Fit Center 4230 is at 3.359144 3.719261 1.342317 ESP Fit Center 4231 is at 4.972772 2.997812 1.113573 ESP Fit Center 4232 is at 4.900578 3.407245 1.113573 ESP Fit Center 4233 is at 4.692704 3.767294 1.113573 ESP Fit Center 4234 is at 4.374222 4.034532 1.113573 ESP Fit Center 4235 is at 3.983546 4.176726 1.113573 ESP Fit Center 4236 is at 3.567798 4.176726 1.113573 ESP Fit Center 4237 is at 3.177122 4.034532 1.113573 ESP Fit Center 4238 is at 5.276788 2.997812 0.809557 ESP Fit Center 4239 is at 5.215983 3.420726 0.809557 ESP Fit Center 4240 is at 5.038492 3.809377 0.809557 ESP Fit Center 4241 is at 4.758694 4.132281 0.809557 ESP Fit Center 4242 is at 4.399258 4.363276 0.809557 ESP Fit Center 4243 is at 3.989303 4.483650 0.809557 ESP Fit Center 4244 is at 3.562041 4.483650 0.809557 ESP Fit Center 4245 is at 3.152086 4.363276 0.809557 ESP Fit Center 4246 is at 5.505532 2.997812 0.445513 ESP Fit Center 4247 is at 5.455266 3.411795 0.445513 ESP Fit Center 4248 is at 5.307387 3.801719 0.445513 ESP Fit Center 4249 is at 5.070491 4.144922 0.445513 ESP Fit Center 4250 is at 4.758345 4.421460 0.445513 ESP Fit Center 4251 is at 4.389089 4.615260 0.445513 ESP Fit Center 4252 is at 3.984184 4.715060 0.445513 ESP Fit Center 4253 is at 3.567160 4.715060 0.445513 ESP Fit Center 4254 is at 3.162255 4.615260 0.445513 ESP Fit Center 4255 is at 2.792999 4.421460 0.445513 ESP Fit Center 4256 is at 5.647534 2.997812 0.039697 ESP Fit Center 4257 is at 5.600602 3.414341 0.039697 ESP Fit Center 4258 is at 5.462161 3.809983 0.039697 ESP Fit Center 4259 is at 5.239152 4.164899 0.039697 ESP Fit Center 4260 is at 4.942759 4.461293 0.039697 ESP Fit Center 4261 is at 4.587842 4.684302 0.039697 ESP Fit Center 4262 is at 4.192200 4.822743 0.039697 ESP Fit Center 4263 is at 3.775672 4.869674 0.039697 ESP Fit Center 4264 is at 3.359144 4.822743 0.039697 ESP Fit Center 4265 is at 2.963502 4.684302 0.039697 ESP Fit Center 4266 is at 5.695672 2.997812 -0.387543 ESP Fit Center 4267 is at 5.650783 3.410556 -0.387543 ESP Fit Center 4268 is at 5.518217 3.804000 -0.387543 ESP Fit Center 4269 is at 5.304171 4.159747 -0.387543 ESP Fit Center 4270 is at 5.018654 4.461164 -0.387543 ESP Fit Center 4271 is at 4.675016 4.694156 -0.387543 ESP Fit Center 4272 is at 4.289326 4.847828 -0.387543 ESP Fit Center 4273 is at 3.879619 4.914997 -0.387543 ESP Fit Center 4274 is at 3.465051 4.892519 -0.387543 ESP Fit Center 4275 is at 3.065007 4.781448 -0.387543 ESP Fit Center 4276 is at 2.698193 4.586975 -0.387543 ESP Fit Center 4277 is at 5.600602 3.414341 -0.814783 ESP Fit Center 4278 is at 5.462161 3.809983 -0.814783 ESP Fit Center 4279 is at 5.239152 4.164899 -0.814783 ESP Fit Center 4280 is at 4.942759 4.461293 -0.814783 ESP Fit Center 4281 is at 4.587842 4.684302 -0.814783 ESP Fit Center 4282 is at 4.192200 4.822743 -0.814783 ESP Fit Center 4283 is at 3.775672 4.869674 -0.814783 ESP Fit Center 4284 is at 3.359144 4.822743 -0.814783 ESP Fit Center 4285 is at 2.963502 4.684302 -0.814783 ESP Fit Center 4286 is at 5.455266 3.411795 -1.220600 ESP Fit Center 4287 is at 5.307387 3.801719 -1.220600 ESP Fit Center 4288 is at 5.070491 4.144922 -1.220600 ESP Fit Center 4289 is at 4.758345 4.421460 -1.220600 ESP Fit Center 4290 is at 4.389089 4.615260 -1.220600 ESP Fit Center 4291 is at 3.984184 4.715060 -1.220600 ESP Fit Center 4292 is at 3.567160 4.715060 -1.220600 ESP Fit Center 4293 is at 3.162255 4.615260 -1.220600 ESP Fit Center 4294 is at 2.792999 4.421460 -1.220600 ESP Fit Center 4295 is at 5.276788 2.997812 -1.584644 ESP Fit Center 4296 is at 5.215983 3.420726 -1.584644 ESP Fit Center 4297 is at 5.038492 3.809377 -1.584644 ESP Fit Center 4298 is at 4.758694 4.132281 -1.584644 ESP Fit Center 4299 is at 4.399258 4.363276 -1.584644 ESP Fit Center 4300 is at 3.989303 4.483650 -1.584644 ESP Fit Center 4301 is at 3.562041 4.483650 -1.584644 ESP Fit Center 4302 is at 3.152086 4.363276 -1.584644 ESP Fit Center 4303 is at 4.900578 3.407245 -1.888660 ESP Fit Center 4304 is at 4.692704 3.767294 -1.888660 ESP Fit Center 4305 is at 4.374222 4.034532 -1.888660 ESP Fit Center 4306 is at 3.983546 4.176726 -1.888660 ESP Fit Center 4307 is at 3.567798 4.176726 -1.888660 ESP Fit Center 4308 is at 4.192200 3.719261 -2.117404 ESP Fit Center 4309 is at 3.128997 0.731138 2.619291 ESP Fit Center 4310 is at 2.915377 0.361137 2.619291 ESP Fit Center 4311 is at 3.759146 1.082585 2.477289 ESP Fit Center 4312 is at 3.342617 1.194194 2.477289 ESP Fit Center 4313 is at 2.926089 1.082585 2.477289 ESP Fit Center 4314 is at 2.621169 0.777665 2.477289 ESP Fit Center 4315 is at 2.509561 0.361137 2.477289 ESP Fit Center 4316 is at 2.621169 -0.055392 2.477289 ESP Fit Center 4317 is at 3.134743 1.540051 2.248546 ESP Fit Center 4318 is at 2.744067 1.397856 2.248546 ESP Fit Center 4319 is at 2.425585 1.130618 2.248546 ESP Fit Center 4320 is at 2.217711 0.770569 2.248546 ESP Fit Center 4321 is at 2.145517 0.361137 2.248546 ESP Fit Center 4322 is at 2.217711 -0.048296 2.248546 ESP Fit Center 4323 is at 2.425585 -0.408344 2.248546 ESP Fit Center 4324 is at 2.744067 -0.675582 2.248546 ESP Fit Center 4325 is at 1.902307 0.784050 1.944530 ESP Fit Center 4326 is at 1.841501 0.361137 1.944530 ESP Fit Center 4327 is at 1.902307 -0.061776 1.944530 ESP Fit Center 4328 is at 2.079798 -0.450428 1.944530 ESP Fit Center 4329 is at 2.359595 -0.773331 1.944530 ESP Fit Center 4330 is at 2.719031 -1.004327 1.944530 ESP Fit Center 4331 is at 2.047799 -0.785973 1.580486 ESP Fit Center 4332 is at 2.359945 -1.062510 1.580486 ESP Fit Center 4333 is at 2.175531 -1.102343 1.174669 ESP Fit Center 4334 is at 2.530447 -1.325352 1.174669 ESP Fit Center 4335 is at 2.631952 -1.422498 0.747429 ESP Fit Center 4336 is at 2.530447 -1.325352 0.320189 ESP Fit Center 4337 is at 2.729201 -1.256311 -0.085628 ESP Fit Center 4338 is at 7.121237 1.936914 -0.273825 ESP Fit Center 4339 is at 6.884341 2.280118 -0.273825 ESP Fit Center 4340 is at 6.572195 2.556655 -0.273825 ESP Fit Center 4341 is at 6.202939 2.750456 -0.273825 ESP Fit Center 4342 is at 7.414452 1.549537 -0.679641 ESP Fit Center 4343 is at 7.276011 1.945178 -0.679641 ESP Fit Center 4344 is at 7.053002 2.300095 -0.679641 ESP Fit Center 4345 is at 6.756609 2.596488 -0.679641 ESP Fit Center 4346 is at 6.401692 2.819497 -0.679641 ESP Fit Center 4347 is at 6.006051 2.957938 -0.679641 ESP Fit Center 4348 is at 7.464634 1.545751 -1.106882 ESP Fit Center 4349 is at 7.332067 1.939195 -1.106882 ESP Fit Center 4350 is at 7.118021 2.294943 -1.106882 ESP Fit Center 4351 is at 6.832504 2.596359 -1.106882 ESP Fit Center 4352 is at 6.488866 2.829351 -1.106882 ESP Fit Center 4353 is at 6.103177 2.983024 -1.106882 ESP Fit Center 4354 is at 5.693469 3.050192 -1.106882 ESP Fit Center 4355 is at 7.461384 1.133008 -1.534122 ESP Fit Center 4356 is at 7.414452 1.549537 -1.534122 ESP Fit Center 4357 is at 7.276011 1.945178 -1.534122 ESP Fit Center 4358 is at 7.053002 2.300095 -1.534122 ESP Fit Center 4359 is at 6.756609 2.596488 -1.534122 ESP Fit Center 4360 is at 6.401692 2.819497 -1.534122 ESP Fit Center 4361 is at 6.006051 2.957938 -1.534122 ESP Fit Center 4362 is at 5.589522 3.004870 -1.534122 ESP Fit Center 4363 is at 7.319382 1.133008 -1.939938 ESP Fit Center 4364 is at 7.269116 1.546991 -1.939938 ESP Fit Center 4365 is at 7.121237 1.936914 -1.939938 ESP Fit Center 4366 is at 6.884341 2.280118 -1.939938 ESP Fit Center 4367 is at 6.572195 2.556655 -1.939938 ESP Fit Center 4368 is at 6.202939 2.750456 -1.939938 ESP Fit Center 4369 is at 5.798034 2.850256 -1.939938 ESP Fit Center 4370 is at 5.381011 2.850256 -1.939938 ESP Fit Center 4371 is at 7.269116 0.719025 -1.939938 ESP Fit Center 4372 is at 7.090639 1.133008 -2.303982 ESP Fit Center 4373 is at 7.029833 1.555922 -2.303982 ESP Fit Center 4374 is at 6.852342 1.944573 -2.303982 ESP Fit Center 4375 is at 6.572544 2.267476 -2.303982 ESP Fit Center 4376 is at 6.213108 2.498472 -2.303982 ESP Fit Center 4377 is at 5.803153 2.618845 -2.303982 ESP Fit Center 4378 is at 5.375891 2.618845 -2.303982 ESP Fit Center 4379 is at 6.852342 0.321443 -2.303982 ESP Fit Center 4380 is at 7.029833 0.710095 -2.303982 ESP Fit Center 4381 is at 6.786623 1.133008 -2.607998 ESP Fit Center 4382 is at 6.714429 1.542441 -2.607998 ESP Fit Center 4383 is at 6.506554 1.902489 -2.607998 ESP Fit Center 4384 is at 6.188072 2.169728 -2.607998 ESP Fit Center 4385 is at 5.797396 2.311922 -2.607998 ESP Fit Center 4386 is at 5.381648 2.311922 -2.607998 ESP Fit Center 4387 is at 4.990972 2.169728 -2.607998 ESP Fit Center 4388 is at 5.797396 -0.045906 -2.607998 ESP Fit Center 4389 is at 6.188072 0.096289 -2.607998 ESP Fit Center 4390 is at 6.506554 0.363527 -2.607998 ESP Fit Center 4391 is at 6.714429 0.723576 -2.607998 ESP Fit Center 4392 is at 6.422579 1.133008 -2.836742 ESP Fit Center 4393 is at 6.310970 1.549537 -2.836742 ESP Fit Center 4394 is at 6.006051 1.854456 -2.836742 ESP Fit Center 4395 is at 5.589522 1.966065 -2.836742 ESP Fit Center 4396 is at 5.172994 1.854456 -2.836742 ESP Fit Center 4397 is at 4.868074 1.549537 -2.836742 ESP Fit Center 4398 is at 4.756465 1.133008 -2.836742 ESP Fit Center 4399 is at 4.868074 0.716480 -2.836742 ESP Fit Center 4400 is at 5.172994 0.411560 -2.836742 ESP Fit Center 4401 is at 5.589522 0.299951 -2.836742 ESP Fit Center 4402 is at 6.006051 0.411560 -2.836742 ESP Fit Center 4403 is at 6.310970 0.716480 -2.836742 ESP Fit Center 4404 is at 6.016762 1.133008 -2.978743 ESP Fit Center 4405 is at 5.803142 1.503009 -2.978743 ESP Fit Center 4406 is at 5.375902 1.503009 -2.978743 ESP Fit Center 4407 is at 5.162282 1.133008 -2.978743 ESP Fit Center 4408 is at 5.375902 0.763007 -2.978743 ESP Fit Center 4409 is at 5.803142 0.763007 -2.978743 ESP Fit Center 4410 is at 5.589522 1.133008 -3.026882 ESP Fit Center 4411 is at 7.133701 -0.232422 3.231383 ESP Fit Center 4412 is at 7.545300 -0.232422 3.193243 ESP Fit Center 4413 is at 7.339501 0.124033 3.193243 ESP Fit Center 4414 is at 6.927902 0.124033 3.193243 ESP Fit Center 4415 is at 6.722102 -0.232422 3.193243 ESP Fit Center 4416 is at 6.927902 -0.588877 3.193243 ESP Fit Center 4417 is at 7.339501 -0.588877 3.193243 ESP Fit Center 4418 is at 7.942883 -0.232422 3.080121 ESP Fit Center 4419 is at 7.834473 0.172169 3.080121 ESP Fit Center 4420 is at 7.538292 0.468350 3.080121 ESP Fit Center 4421 is at 7.133701 0.576760 3.080121 ESP Fit Center 4422 is at 6.729111 0.468350 3.080121 ESP Fit Center 4423 is at 6.432930 0.172169 3.080121 ESP Fit Center 4424 is at 6.729111 -0.933193 3.080121 ESP Fit Center 4425 is at 7.133701 -1.041603 3.080121 ESP Fit Center 4426 is at 7.538292 -0.933193 3.080121 ESP Fit Center 4427 is at 7.834473 -0.637012 3.080121 ESP Fit Center 4428 is at 8.312909 -0.232422 2.895869 ESP Fit Center 4429 is at 8.233280 0.193557 2.895869 ESP Fit Center 4430 is at 8.005146 0.562006 2.895869 ESP Fit Center 4431 is at 7.659319 0.823162 2.895869 ESP Fit Center 4432 is at 7.242505 0.941756 2.895869 ESP Fit Center 4433 is at 6.810996 0.901771 2.895869 ESP Fit Center 4434 is at 6.423070 0.708607 2.895869 ESP Fit Center 4435 is at 7.242505 -1.406599 2.895869 ESP Fit Center 4436 is at 7.659319 -1.288005 2.895869 ESP Fit Center 4437 is at 8.005146 -1.026849 2.895869 ESP Fit Center 4438 is at 8.233280 -0.658401 2.895869 ESP Fit Center 4439 is at 8.642779 -0.232422 2.646763 ESP Fit Center 4440 is at 8.581651 0.192735 2.646763 ESP Fit Center 4441 is at 8.403219 0.583448 2.646763 ESP Fit Center 4442 is at 8.121937 0.908064 2.646763 ESP Fit Center 4443 is at 7.760595 1.140284 2.646763 ESP Fit Center 4444 is at 7.348465 1.261296 2.646763 ESP Fit Center 4445 is at 6.918937 1.261296 2.646763 ESP Fit Center 4446 is at 6.506807 1.140284 2.646763 ESP Fit Center 4447 is at 7.348465 -1.726140 2.646763 ESP Fit Center 4448 is at 7.760595 -1.605128 2.646763 ESP Fit Center 4449 is at 8.121937 -1.372907 2.646763 ESP Fit Center 4450 is at 8.403219 -1.048291 2.646763 ESP Fit Center 4451 is at 8.581651 -0.657578 2.646763 ESP Fit Center 4452 is at 8.921260 -0.232422 2.341284 ESP Fit Center 4453 is at 8.873076 0.179818 2.341284 ESP Fit Center 4454 is at 8.731122 0.569833 2.341284 ESP Fit Center 4455 is at 8.503051 0.916599 2.341284 ESP Fit Center 4456 is at 8.201157 1.201421 2.341284 ESP Fit Center 4457 is at 7.841717 1.408943 2.341284 ESP Fit Center 4458 is at 7.444108 1.527980 2.341284 ESP Fit Center 4459 is at 7.029764 1.552113 2.341284 ESP Fit Center 4460 is at 6.621024 1.480041 2.341284 ESP Fit Center 4461 is at 6.239922 1.315649 2.341284 ESP Fit Center 4462 is at 7.444108 -1.992823 2.341284 ESP Fit Center 4463 is at 7.841717 -1.873787 2.341284 ESP Fit Center 4464 is at 8.201157 -1.666264 2.341284 ESP Fit Center 4465 is at 8.503051 -1.381442 2.341284 ESP Fit Center 4466 is at 8.731122 -1.034677 2.341284 ESP Fit Center 4467 is at 8.873076 -0.644661 2.341284 ESP Fit Center 4468 is at 9.138867 -0.232422 1.989837 ESP Fit Center 4469 is at 9.095049 0.184476 1.989837 ESP Fit Center 4470 is at 8.965511 0.583153 1.989837 ESP Fit Center 4471 is at 8.755914 0.946185 1.989837 ESP Fit Center 4472 is at 8.475419 1.257707 1.989837 ESP Fit Center 4473 is at 8.136284 1.504103 1.989837 ESP Fit Center 4474 is at 7.753332 1.674604 1.989837 ESP Fit Center 4475 is at 7.343298 1.761760 1.989837 ESP Fit Center 4476 is at 6.924104 1.761760 1.989837 ESP Fit Center 4477 is at 6.514071 1.674604 1.989837 ESP Fit Center 4478 is at 7.753332 -2.139448 1.989837 ESP Fit Center 4479 is at 8.136284 -1.968946 1.989837 ESP Fit Center 4480 is at 8.475419 -1.722550 1.989837 ESP Fit Center 4481 is at 8.755914 -1.411029 1.989837 ESP Fit Center 4482 is at 8.965511 -1.047996 1.989837 ESP Fit Center 4483 is at 9.095049 -0.649319 1.989837 ESP Fit Center 4484 is at 9.288191 -0.232422 1.604388 ESP Fit Center 4485 is at 9.246793 0.187898 1.604388 ESP Fit Center 4486 is at 9.124190 0.592066 1.604388 ESP Fit Center 4487 is at 8.925094 0.964549 1.604388 ESP Fit Center 4488 is at 8.657155 1.291032 1.604388 ESP Fit Center 4489 is at 8.330671 1.558971 1.604388 ESP Fit Center 4490 is at 7.958189 1.758067 1.604388 ESP Fit Center 4491 is at 7.554021 1.880670 1.604388 ESP Fit Center 4492 is at 7.133701 1.922068 1.604388 ESP Fit Center 4493 is at 6.713381 1.880670 1.604388 ESP Fit Center 4494 is at 7.958189 -2.222910 1.604388 ESP Fit Center 4495 is at 8.330671 -2.023814 1.604388 ESP Fit Center 4496 is at 8.657155 -1.755876 1.604388 ESP Fit Center 4497 is at 8.925094 -1.429392 1.604388 ESP Fit Center 4498 is at 9.124190 -1.056909 1.604388 ESP Fit Center 4499 is at 9.246793 -0.652742 1.604388 ESP Fit Center 4500 is at 9.364146 -0.232422 1.198064 ESP Fit Center 4501 is at 9.323839 0.189693 1.198064 ESP Fit Center 4502 is at 9.204374 0.596551 1.198064 ESP Fit Center 4503 is at 9.010071 0.973448 1.198064 ESP Fit Center 4504 is at 8.747950 1.306761 1.198064 ESP Fit Center 4505 is at 8.427486 1.584445 1.198064 ESP Fit Center 4506 is at 8.060261 1.796462 1.198064 ESP Fit Center 4507 is at 7.659548 1.935150 1.198064 ESP Fit Center 4508 is at 7.239830 1.995497 1.198064 ESP Fit Center 4509 is at 6.816276 1.975320 1.198064 ESP Fit Center 4510 is at 8.427486 -2.049288 1.198064 ESP Fit Center 4511 is at 8.747950 -1.771605 1.198064 ESP Fit Center 4512 is at 9.010071 -1.438291 1.198064 ESP Fit Center 4513 is at 9.204374 -1.061394 1.198064 ESP Fit Center 4514 is at 9.323839 -0.654536 1.198064 ESP Fit Center 4515 is at 9.364146 -0.232422 0.784702 ESP Fit Center 4516 is at 9.323839 0.189693 0.784702 ESP Fit Center 4517 is at 9.204374 0.596551 0.784702 ESP Fit Center 4518 is at 9.010071 0.973448 0.784702 ESP Fit Center 4519 is at 8.747950 1.306761 0.784702 ESP Fit Center 4520 is at 8.427486 1.584445 0.784702 ESP Fit Center 4521 is at 8.060261 1.796462 0.784702 ESP Fit Center 4522 is at 7.659548 1.935150 0.784702 ESP Fit Center 4523 is at 7.239830 1.995497 0.784702 ESP Fit Center 4524 is at 6.816276 1.975320 0.784702 ESP Fit Center 4525 is at 8.427486 -2.049288 0.784702 ESP Fit Center 4526 is at 8.747950 -1.771605 0.784702 ESP Fit Center 4527 is at 9.010071 -1.438291 0.784702 ESP Fit Center 4528 is at 9.204374 -1.061394 0.784702 ESP Fit Center 4529 is at 9.323839 -0.654536 0.784702 ESP Fit Center 4530 is at 9.288191 -0.232422 0.378378 ESP Fit Center 4531 is at 9.246793 0.187898 0.378378 ESP Fit Center 4532 is at 9.124190 0.592066 0.378378 ESP Fit Center 4533 is at 8.925094 0.964549 0.378378 ESP Fit Center 4534 is at 8.657155 1.291032 0.378378 ESP Fit Center 4535 is at 8.330671 1.558971 0.378378 ESP Fit Center 4536 is at 7.958189 1.758067 0.378378 ESP Fit Center 4537 is at 7.554021 1.880670 0.378378 ESP Fit Center 4538 is at 7.133701 1.922068 0.378378 ESP Fit Center 4539 is at 8.657155 -1.755876 0.378378 ESP Fit Center 4540 is at 8.925094 -1.429392 0.378378 ESP Fit Center 4541 is at 9.124190 -1.056909 0.378378 ESP Fit Center 4542 is at 9.246793 -0.652742 0.378378 ESP Fit Center 4543 is at 9.138867 -0.232422 -0.007071 ESP Fit Center 4544 is at 9.095049 0.184476 -0.007071 ESP Fit Center 4545 is at 8.965511 0.583153 -0.007071 ESP Fit Center 4546 is at 8.755914 0.946185 -0.007071 ESP Fit Center 4547 is at 8.475419 1.257707 -0.007071 ESP Fit Center 4548 is at 8.136284 1.504103 -0.007071 ESP Fit Center 4549 is at 7.753332 1.674604 -0.007071 ESP Fit Center 4550 is at 7.343298 1.761760 -0.007071 ESP Fit Center 4551 is at 8.755914 -1.411029 -0.007071 ESP Fit Center 4552 is at 8.965511 -1.047996 -0.007071 ESP Fit Center 4553 is at 9.095049 -0.649319 -0.007071 ESP Fit Center 4554 is at 8.921260 -0.232422 -0.358519 ESP Fit Center 4555 is at 8.873076 0.179818 -0.358519 ESP Fit Center 4556 is at 8.731122 0.569833 -0.358519 ESP Fit Center 4557 is at 8.503051 0.916599 -0.358519 ESP Fit Center 4558 is at 8.201157 1.201421 -0.358519 ESP Fit Center 4559 is at 7.841717 1.408943 -0.358519 ESP Fit Center 4560 is at 8.731122 -1.034677 -0.358519 ESP Fit Center 4561 is at 8.873076 -0.644661 -0.358519 ESP Fit Center 4562 is at 8.642779 -0.232422 -0.663997 ESP Fit Center 4563 is at 8.581651 0.192735 -0.663997 ESP Fit Center 4564 is at 8.403219 0.583448 -0.663997 ESP Fit Center 4565 is at 8.121937 0.908064 -0.663997 ESP Fit Center 4566 is at 8.581651 -0.657578 -0.663997 ESP Fit Center 4567 is at 4.985561 -3.516864 -0.167834 ESP Fit Center 4568 is at 8.412976 -1.725472 -0.574158 ESP Fit Center 4569 is at 4.429283 -3.104241 -0.574158 ESP Fit Center 4570 is at 4.721901 -3.411129 -0.574158 ESP Fit Center 4571 is at 5.067309 -3.657093 -0.574158 ESP Fit Center 4572 is at 8.412976 -1.725472 -0.987520 ESP Fit Center 4573 is at 8.372669 -1.303357 -0.987520 ESP Fit Center 4574 is at 4.200033 -2.747520 -0.987520 ESP Fit Center 4575 is at 4.429283 -3.104241 -0.987520 ESP Fit Center 4576 is at 4.721901 -3.411129 -0.987520 ESP Fit Center 4577 is at 5.067309 -3.657093 -0.987520 ESP Fit Center 4578 is at 8.337021 -1.725472 -1.393844 ESP Fit Center 4579 is at 8.295623 -1.305152 -1.393844 ESP Fit Center 4580 is at 8.173020 -0.900984 -1.393844 ESP Fit Center 4581 is at 4.192042 -2.549959 -1.393844 ESP Fit Center 4582 is at 4.391139 -2.922442 -1.393844 ESP Fit Center 4583 is at 4.659077 -3.248926 -1.393844 ESP Fit Center 4584 is at 4.985561 -3.516864 -1.393844 ESP Fit Center 4585 is at 5.358044 -3.715960 -1.393844 ESP Fit Center 4586 is at 8.295623 -2.145792 -1.393844 ESP Fit Center 4587 is at 8.187697 -1.725472 -1.779293 ESP Fit Center 4588 is at 8.143879 -1.308574 -1.779293 ESP Fit Center 4589 is at 8.014341 -0.909897 -1.779293 ESP Fit Center 4590 is at 7.804744 -0.546865 -1.779293 ESP Fit Center 4591 is at 4.221183 -2.142369 -1.779293 ESP Fit Center 4592 is at 4.350721 -2.541046 -1.779293 ESP Fit Center 4593 is at 4.560318 -2.904079 -1.779293 ESP Fit Center 4594 is at 4.840813 -3.215600 -1.779293 ESP Fit Center 4595 is at 5.179948 -3.461996 -1.779293 ESP Fit Center 4596 is at 5.562901 -3.632498 -1.779293 ESP Fit Center 4597 is at 5.972934 -3.719653 -1.779293 ESP Fit Center 4598 is at 8.014341 -2.541046 -1.779293 ESP Fit Center 4599 is at 8.143879 -2.142369 -1.779293 ESP Fit Center 4600 is at 7.970090 -1.725472 -2.130741 ESP Fit Center 4601 is at 7.921906 -1.313232 -2.130741 ESP Fit Center 4602 is at 7.779952 -0.923217 -2.130741 ESP Fit Center 4603 is at 7.551880 -0.576451 -2.130741 ESP Fit Center 4604 is at 4.407059 -1.517949 -2.130741 ESP Fit Center 4605 is at 4.407059 -1.932995 -2.130741 ESP Fit Center 4606 is at 4.502775 -2.336853 -2.130741 ESP Fit Center 4607 is at 4.689048 -2.707751 -2.130741 ESP Fit Center 4608 is at 4.955834 -3.025695 -2.130741 ESP Fit Center 4609 is at 5.288752 -3.273543 -2.130741 ESP Fit Center 4610 is at 5.669853 -3.437934 -2.130741 ESP Fit Center 4611 is at 6.078594 -3.510006 -2.130741 ESP Fit Center 4612 is at 6.492937 -3.485873 -2.130741 ESP Fit Center 4613 is at 6.890547 -3.366837 -2.130741 ESP Fit Center 4614 is at 7.249987 -3.159314 -2.130741 ESP Fit Center 4615 is at 7.551880 -2.874492 -2.130741 ESP Fit Center 4616 is at 7.779952 -2.527726 -2.130741 ESP Fit Center 4617 is at 7.921906 -2.137711 -2.130741 ESP Fit Center 4618 is at 7.691609 -1.725472 -2.436219 ESP Fit Center 4619 is at 7.630481 -1.300315 -2.436219 ESP Fit Center 4620 is at 7.452048 -0.909602 -2.436219 ESP Fit Center 4621 is at 7.170767 -0.584986 -2.436219 ESP Fit Center 4622 is at 6.809425 -0.352766 -2.436219 ESP Fit Center 4623 is at 4.913014 -0.909602 -2.436219 ESP Fit Center 4624 is at 4.734581 -1.300315 -2.436219 ESP Fit Center 4625 is at 4.673453 -1.725472 -2.436219 ESP Fit Center 4626 is at 4.734581 -2.150628 -2.436219 ESP Fit Center 4627 is at 4.913014 -2.541341 -2.436219 ESP Fit Center 4628 is at 5.194295 -2.865957 -2.436219 ESP Fit Center 4629 is at 5.555637 -3.098177 -2.436219 ESP Fit Center 4630 is at 5.967767 -3.219190 -2.436219 ESP Fit Center 4631 is at 6.397295 -3.219190 -2.436219 ESP Fit Center 4632 is at 6.809425 -3.098177 -2.436219 ESP Fit Center 4633 is at 7.170767 -2.865957 -2.436219 ESP Fit Center 4634 is at 7.452048 -2.541341 -2.436219 ESP Fit Center 4635 is at 7.630481 -2.150628 -2.436219 ESP Fit Center 4636 is at 7.361739 -1.725472 -2.685325 ESP Fit Center 4637 is at 7.282110 -1.299493 -2.685325 ESP Fit Center 4638 is at 7.053976 -0.931044 -2.685325 ESP Fit Center 4639 is at 6.708149 -0.669888 -2.685325 ESP Fit Center 4640 is at 6.291335 -0.551294 -2.685325 ESP Fit Center 4641 is at 5.859825 -0.591279 -2.685325 ESP Fit Center 4642 is at 5.471899 -0.784443 -2.685325 ESP Fit Center 4643 is at 5.179948 -1.104699 -2.685325 ESP Fit Center 4644 is at 5.023401 -1.508793 -2.685325 ESP Fit Center 4645 is at 5.023401 -1.942151 -2.685325 ESP Fit Center 4646 is at 5.179948 -2.346245 -2.685325 ESP Fit Center 4647 is at 5.471899 -2.666500 -2.685325 ESP Fit Center 4648 is at 5.859825 -2.859664 -2.685325 ESP Fit Center 4649 is at 6.291335 -2.899649 -2.685325 ESP Fit Center 4650 is at 6.708149 -2.781055 -2.685325 ESP Fit Center 4651 is at 7.053976 -2.519899 -2.685325 ESP Fit Center 4652 is at 7.282110 -2.151451 -2.685325 ESP Fit Center 4653 is at 6.991712 -1.725472 -2.869577 ESP Fit Center 4654 is at 6.883303 -1.320881 -2.869577 ESP Fit Center 4655 is at 6.587122 -1.024700 -2.869577 ESP Fit Center 4656 is at 6.182531 -0.916290 -2.869577 ESP Fit Center 4657 is at 5.777940 -1.024700 -2.869577 ESP Fit Center 4658 is at 5.481759 -1.320881 -2.869577 ESP Fit Center 4659 is at 5.373350 -1.725472 -2.869577 ESP Fit Center 4660 is at 5.481759 -2.130062 -2.869577 ESP Fit Center 4661 is at 5.777940 -2.426243 -2.869577 ESP Fit Center 4662 is at 6.182531 -2.534653 -2.869577 ESP Fit Center 4663 is at 6.587122 -2.426243 -2.869577 ESP Fit Center 4664 is at 6.883303 -2.130062 -2.869577 ESP Fit Center 4665 is at 6.594130 -1.725472 -2.982699 ESP Fit Center 4666 is at 6.388331 -1.369017 -2.982699 ESP Fit Center 4667 is at 5.976732 -1.369017 -2.982699 ESP Fit Center 4668 is at 5.770932 -1.725472 -2.982699 ESP Fit Center 4669 is at 5.976732 -2.081927 -2.982699 ESP Fit Center 4670 is at 6.388331 -2.081927 -2.982699 ESP Fit Center 4671 is at 6.182531 -1.725472 -3.020839 ESP Fit Center 4672 is at 4.489667 -2.069799 3.467393 ESP Fit Center 4673 is at 4.894258 -2.178208 3.467393 ESP Fit Center 4674 is at 5.298849 -2.069799 3.467393 ESP Fit Center 4675 is at 5.595030 -1.773618 3.467393 ESP Fit Center 4676 is at 6.073466 -1.369027 3.283141 ESP Fit Center 4677 is at 4.183626 -2.310055 3.283141 ESP Fit Center 4678 is at 4.571553 -2.503220 3.283141 ESP Fit Center 4679 is at 5.003062 -2.543205 3.283141 ESP Fit Center 4680 is at 5.419876 -2.424611 3.283141 ESP Fit Center 4681 is at 5.765703 -2.163454 3.283141 ESP Fit Center 4682 is at 5.993837 -1.795006 3.283141 ESP Fit Center 4683 is at 3.624741 -2.184896 3.034035 ESP Fit Center 4684 is at 3.906022 -2.509512 3.034035 ESP Fit Center 4685 is at 4.267364 -2.741733 3.034035 ESP Fit Center 4686 is at 4.679494 -2.862745 3.034035 ESP Fit Center 4687 is at 5.109022 -2.862745 3.034035 ESP Fit Center 4688 is at 5.521152 -2.741733 3.034035 ESP Fit Center 4689 is at 5.882494 -2.509512 3.034035 ESP Fit Center 4690 is at 6.163776 -2.184896 3.034035 ESP Fit Center 4691 is at 6.342208 -1.794184 3.034035 ESP Fit Center 4692 is at 3.214502 -1.980408 2.728556 ESP Fit Center 4693 is at 3.400775 -2.351307 2.728556 ESP Fit Center 4694 is at 3.667561 -2.669250 2.728556 ESP Fit Center 4695 is at 4.000479 -2.917098 2.728556 ESP Fit Center 4696 is at 4.381581 -3.081489 2.728556 ESP Fit Center 4697 is at 4.790321 -3.153561 2.728556 ESP Fit Center 4698 is at 5.204664 -3.129429 2.728556 ESP Fit Center 4699 is at 5.602274 -3.010392 2.728556 ESP Fit Center 4700 is at 5.961714 -2.802869 2.728556 ESP Fit Center 4701 is at 6.263607 -2.518048 2.728556 ESP Fit Center 4702 is at 6.491679 -2.171282 2.728556 ESP Fit Center 4703 is at 2.889092 -1.369027 2.377109 ESP Fit Center 4704 is at 2.932910 -1.785925 2.377109 ESP Fit Center 4705 is at 3.062448 -2.184601 2.377109 ESP Fit Center 4706 is at 3.272045 -2.547634 2.377109 ESP Fit Center 4707 is at 3.552540 -2.859156 2.377109 ESP Fit Center 4708 is at 3.891675 -3.105552 2.377109 ESP Fit Center 4709 is at 4.274628 -3.276053 2.377109 ESP Fit Center 4710 is at 4.684661 -3.363208 2.377109 ESP Fit Center 4711 is at 5.103855 -3.363208 2.377109 ESP Fit Center 4712 is at 5.513888 -3.276053 2.377109 ESP Fit Center 4713 is at 5.896841 -3.105552 2.377109 ESP Fit Center 4714 is at 6.235976 -2.859156 2.377109 ESP Fit Center 4715 is at 2.739769 -1.369027 1.991660 ESP Fit Center 4716 is at 2.781167 -1.789347 1.991660 ESP Fit Center 4717 is at 2.903769 -2.193515 1.991660 ESP Fit Center 4718 is at 3.102866 -2.565997 1.991660 ESP Fit Center 4719 is at 3.370804 -2.892481 1.991660 ESP Fit Center 4720 is at 3.697288 -3.160420 1.991660 ESP Fit Center 4721 is at 4.069771 -3.359516 1.991660 ESP Fit Center 4722 is at 4.473938 -3.482119 1.991660 ESP Fit Center 4723 is at 4.894258 -3.523517 1.991660 ESP Fit Center 4724 is at 5.314578 -3.482119 1.991660 ESP Fit Center 4725 is at 5.718746 -3.359516 1.991660 ESP Fit Center 4726 is at 6.091228 -3.160420 1.991660 ESP Fit Center 4727 is at 2.673913 -1.581044 1.585336 ESP Fit Center 4728 is at 2.754162 -1.997416 1.585336 ESP Fit Center 4729 is at 2.911760 -2.391076 1.585336 ESP Fit Center 4730 is at 3.141010 -2.747796 1.585336 ESP Fit Center 4731 is at 3.433628 -3.054685 1.585336 ESP Fit Center 4732 is at 3.779036 -3.300649 1.585336 ESP Fit Center 4733 is at 4.164751 -3.476799 1.585336 ESP Fit Center 4734 is at 4.576833 -3.576769 1.585336 ESP Fit Center 4735 is at 5.000387 -3.596945 1.585336 ESP Fit Center 4736 is at 5.420105 -3.536599 1.585336 ESP Fit Center 4737 is at 5.820818 -3.397911 1.585336 ESP Fit Center 4738 is at 2.673913 -1.581044 1.171974 ESP Fit Center 4739 is at 2.754162 -1.997416 1.171974 ESP Fit Center 4740 is at 2.911760 -2.391076 1.171974 ESP Fit Center 4741 is at 3.141010 -2.747796 1.171974 ESP Fit Center 4742 is at 3.433628 -3.054685 1.171974 ESP Fit Center 4743 is at 3.779036 -3.300649 1.171974 ESP Fit Center 4744 is at 4.164751 -3.476799 1.171974 ESP Fit Center 4745 is at 4.576833 -3.576769 1.171974 ESP Fit Center 4746 is at 5.000387 -3.596945 1.171974 ESP Fit Center 4747 is at 5.420105 -3.536599 1.171974 ESP Fit Center 4748 is at 2.781167 -1.789347 0.765650 ESP Fit Center 4749 is at 2.903769 -2.193515 0.765650 ESP Fit Center 4750 is at 3.102866 -2.565997 0.765650 ESP Fit Center 4751 is at 3.370804 -2.892481 0.765650 ESP Fit Center 4752 is at 3.697288 -3.160420 0.765650 ESP Fit Center 4753 is at 4.069771 -3.359516 0.765650 ESP Fit Center 4754 is at 4.473938 -3.482119 0.765650 ESP Fit Center 4755 is at 4.894258 -3.523517 0.765650 ESP Fit Center 4756 is at 2.932910 -1.785925 0.380201 ESP Fit Center 4757 is at 3.062448 -2.184601 0.380201 ESP Fit Center 4758 is at 3.272045 -2.547634 0.380201 ESP Fit Center 4759 is at 3.552540 -2.859156 0.380201 ESP Fit Center 4760 is at 3.891675 -3.105552 0.380201 ESP Fit Center 4761 is at 4.274628 -3.276053 0.380201 ESP Fit Center 4762 is at 4.684661 -3.363208 0.380201 ESP Fit Center 4763 is at 3.214502 -1.980408 0.028753 ESP Fit Center 4764 is at 3.400775 -2.351307 0.028753 ESP Fit Center 4765 is at 3.667561 -2.669250 0.028753 ESP Fit Center 4766 is at 4.687339 -0.720572 4.017042 ESP Fit Center 4767 is at 5.114579 -0.720572 3.968903 ESP Fit Center 4768 is at 4.900959 -0.350572 3.968903 ESP Fit Center 4769 is at 4.473719 -0.350572 3.968903 ESP Fit Center 4770 is at 4.260099 -0.720572 3.968903 ESP Fit Center 4771 is at 4.473719 -1.090573 3.968903 ESP Fit Center 4772 is at 4.900959 -1.090573 3.968903 ESP Fit Center 4773 is at 5.520396 -0.720572 3.826902 ESP Fit Center 4774 is at 5.408787 -0.304044 3.826902 ESP Fit Center 4775 is at 5.103867 0.000876 3.826902 ESP Fit Center 4776 is at 4.687339 0.112484 3.826902 ESP Fit Center 4777 is at 4.270810 0.000876 3.826902 ESP Fit Center 4778 is at 3.965891 -0.304044 3.826902 ESP Fit Center 4779 is at 3.854282 -0.720572 3.826902 ESP Fit Center 4780 is at 3.965891 -1.137101 3.826902 ESP Fit Center 4781 is at 4.270810 -1.442021 3.826902 ESP Fit Center 4782 is at 4.687339 -1.553629 3.826902 ESP Fit Center 4783 is at 5.103867 -1.442021 3.826902 ESP Fit Center 4784 is at 5.408787 -1.137101 3.826902 ESP Fit Center 4785 is at 5.884439 -0.720572 3.598158 ESP Fit Center 4786 is at 5.812245 -0.311140 3.598158 ESP Fit Center 4787 is at 5.604371 0.048909 3.598158 ESP Fit Center 4788 is at 5.285889 0.316147 3.598158 ESP Fit Center 4789 is at 4.895213 0.458341 3.598158 ESP Fit Center 4790 is at 4.479465 0.458341 3.598158 ESP Fit Center 4791 is at 4.088789 0.316147 3.598158 ESP Fit Center 4792 is at 3.770307 0.048909 3.598158 ESP Fit Center 4793 is at 3.562432 -0.311140 3.598158 ESP Fit Center 4794 is at 3.490238 -0.720572 3.598158 ESP Fit Center 4795 is at 3.562432 -1.130005 3.598158 ESP Fit Center 4796 is at 3.770307 -1.490054 3.598158 ESP Fit Center 4797 is at 4.088789 -1.757292 3.598158 ESP Fit Center 4798 is at 4.479465 -1.899486 3.598158 ESP Fit Center 4799 is at 4.895213 -1.899486 3.598158 ESP Fit Center 4800 is at 5.285889 -1.757292 3.598158 ESP Fit Center 4801 is at 5.604371 -1.490054 3.598158 ESP Fit Center 4802 is at 5.812245 -1.130005 3.598158 ESP Fit Center 4803 is at 6.188455 -0.720572 3.294142 ESP Fit Center 4804 is at 6.127650 -0.297659 3.294142 ESP Fit Center 4805 is at 5.950158 0.090992 3.294142 ESP Fit Center 4806 is at 5.670361 0.413896 3.294142 ESP Fit Center 4807 is at 5.310925 0.644891 3.294142 ESP Fit Center 4808 is at 4.900970 0.765265 3.294142 ESP Fit Center 4809 is at 4.473708 0.765265 3.294142 ESP Fit Center 4810 is at 4.063753 0.644891 3.294142 ESP Fit Center 4811 is at 3.704317 0.413896 3.294142 ESP Fit Center 4812 is at 3.424519 0.090992 3.294142 ESP Fit Center 4813 is at 3.247028 -0.297659 3.294142 ESP Fit Center 4814 is at 3.186222 -0.720572 3.294142 ESP Fit Center 4815 is at 3.247028 -1.143486 3.294142 ESP Fit Center 4816 is at 3.424519 -1.532137 3.294142 ESP Fit Center 4817 is at 3.704317 -1.855040 3.294142 ESP Fit Center 4818 is at 6.127650 -1.143486 3.294142 ESP Fit Center 4819 is at 5.670011 0.703075 2.930099 ESP Fit Center 4820 is at 5.300756 0.896875 2.930099 ESP Fit Center 4821 is at 4.895850 0.996675 2.930099 ESP Fit Center 4822 is at 4.478827 0.996675 2.930099 ESP Fit Center 4823 is at 4.073922 0.896875 2.930099 ESP Fit Center 4824 is at 3.704666 0.703075 2.930099 ESP Fit Center 4825 is at 3.392520 0.426537 2.930099 ESP Fit Center 4826 is at 3.155624 0.083334 2.930099 ESP Fit Center 4827 is at 3.007745 -0.306590 2.930099 ESP Fit Center 4828 is at 2.957479 -0.720572 2.930099 ESP Fit Center 4829 is at 3.007745 -1.134555 2.930099 ESP Fit Center 4830 is at 3.155624 -1.524478 2.930099 ESP Fit Center 4831 is at 5.103867 1.104358 2.524282 ESP Fit Center 4832 is at 4.687339 1.151289 2.524282 ESP Fit Center 4833 is at 4.270810 1.104358 2.524282 ESP Fit Center 4834 is at 3.875169 0.965917 2.524282 ESP Fit Center 4835 is at 2.862409 -0.304044 2.524282 ESP Fit Center 4836 is at 2.815477 -0.720572 2.524282 ESP Fit Center 4837 is at 2.862409 -1.137101 2.524282 ESP Fit Center 4838 is at 2.778594 -0.928161 2.097042 ESP Fit Center 4839 is at 6.647349 -3.330941 1.355564 ESP Fit Center 4840 is at 7.063877 -3.219332 1.355564 ESP Fit Center 4841 is at 7.368797 -2.914413 1.355564 ESP Fit Center 4842 is at 6.048799 -3.534604 1.126821 ESP Fit Center 4843 is at 6.439475 -3.676798 1.126821 ESP Fit Center 4844 is at 6.855223 -3.676798 1.126821 ESP Fit Center 4845 is at 7.245899 -3.534604 1.126821 ESP Fit Center 4846 is at 7.564381 -3.267365 1.126821 ESP Fit Center 4847 is at 7.772255 -2.907317 1.126821 ESP Fit Center 4848 is at 8.148465 -2.497884 0.822805 ESP Fit Center 4849 is at 5.664327 -3.632352 0.822805 ESP Fit Center 4850 is at 6.023763 -3.863348 0.822805 ESP Fit Center 4851 is at 6.433718 -3.983721 0.822805 ESP Fit Center 4852 is at 6.860980 -3.983721 0.822805 ESP Fit Center 4853 is at 7.270935 -3.863348 0.822805 ESP Fit Center 4854 is at 7.630371 -3.632352 0.822805 ESP Fit Center 4855 is at 7.910168 -3.309449 0.822805 ESP Fit Center 4856 is at 8.087660 -2.920798 0.822805 ESP Fit Center 4857 is at 8.377209 -2.497884 0.458761 ESP Fit Center 4858 is at 5.352530 -3.644994 0.458761 ESP Fit Center 4859 is at 5.664676 -3.921531 0.458761 ESP Fit Center 4860 is at 6.033932 -4.115332 0.458761 ESP Fit Center 4861 is at 6.438837 -4.215132 0.458761 ESP Fit Center 4862 is at 6.855860 -4.215132 0.458761 ESP Fit Center 4863 is at 7.260766 -4.115332 0.458761 ESP Fit Center 4864 is at 7.630021 -3.921531 0.458761 ESP Fit Center 4865 is at 7.942168 -3.644994 0.458761 ESP Fit Center 4866 is at 8.179064 -3.301790 0.458761 ESP Fit Center 4867 is at 8.326943 -2.911867 0.458761 ESP Fit Center 4868 is at 8.519210 -2.497884 0.052944 ESP Fit Center 4869 is at 8.472279 -2.081356 0.052944 ESP Fit Center 4870 is at 5.183869 -3.664971 0.052944 ESP Fit Center 4871 is at 5.480262 -3.961364 0.052944 ESP Fit Center 4872 is at 5.835179 -4.184373 0.052944 ESP Fit Center 4873 is at 6.230820 -4.322814 0.052944 ESP Fit Center 4874 is at 6.647349 -4.369746 0.052944 ESP Fit Center 4875 is at 7.063877 -4.322814 0.052944 ESP Fit Center 4876 is at 7.459519 -4.184373 0.052944 ESP Fit Center 4877 is at 7.814436 -3.961364 0.052944 ESP Fit Center 4878 is at 8.110829 -3.664971 0.052944 ESP Fit Center 4879 is at 8.333838 -3.310054 0.052944 ESP Fit Center 4880 is at 8.472279 -2.914413 0.052944 ESP Fit Center 4881 is at 8.567349 -2.497884 -0.374296 ESP Fit Center 4882 is at 8.522460 -2.085141 -0.374296 ESP Fit Center 4883 is at 5.253438 -3.818267 -0.374296 ESP Fit Center 4884 is at 5.569870 -4.087047 -0.374296 ESP Fit Center 4885 is at 5.936684 -4.281519 -0.374296 ESP Fit Center 4886 is at 6.336727 -4.392591 -0.374296 ESP Fit Center 4887 is at 6.751296 -4.415068 -0.374296 ESP Fit Center 4888 is at 7.161003 -4.347900 -0.374296 ESP Fit Center 4889 is at 7.546693 -4.194227 -0.374296 ESP Fit Center 4890 is at 7.890331 -3.961235 -0.374296 ESP Fit Center 4891 is at 8.175848 -3.659819 -0.374296 ESP Fit Center 4892 is at 8.389894 -3.304071 -0.374296 ESP Fit Center 4893 is at 8.522460 -2.910627 -0.374296 ESP Fit Center 4894 is at 8.519210 -2.497884 -0.801536 ESP Fit Center 4895 is at 8.472279 -2.081356 -0.801536 ESP Fit Center 4896 is at 5.480262 -3.961364 -0.801536 ESP Fit Center 4897 is at 5.835179 -4.184373 -0.801536 ESP Fit Center 4898 is at 6.230820 -4.322814 -0.801536 ESP Fit Center 4899 is at 6.647349 -4.369746 -0.801536 ESP Fit Center 4900 is at 7.063877 -4.322814 -0.801536 ESP Fit Center 4901 is at 7.459519 -4.184373 -0.801536 ESP Fit Center 4902 is at 7.814436 -3.961364 -0.801536 ESP Fit Center 4903 is at 8.110829 -3.664971 -0.801536 ESP Fit Center 4904 is at 8.333838 -3.310054 -0.801536 ESP Fit Center 4905 is at 8.472279 -2.914413 -0.801536 ESP Fit Center 4906 is at 8.377209 -2.497884 -1.207353 ESP Fit Center 4907 is at 5.664676 -3.921531 -1.207353 ESP Fit Center 4908 is at 6.033932 -4.115332 -1.207353 ESP Fit Center 4909 is at 6.438837 -4.215132 -1.207353 ESP Fit Center 4910 is at 6.855860 -4.215132 -1.207353 ESP Fit Center 4911 is at 7.260766 -4.115332 -1.207353 ESP Fit Center 4912 is at 7.630021 -3.921531 -1.207353 ESP Fit Center 4913 is at 7.942168 -3.644994 -1.207353 ESP Fit Center 4914 is at 8.179064 -3.301790 -1.207353 ESP Fit Center 4915 is at 8.326943 -2.911867 -1.207353 ESP Fit Center 4916 is at 8.148465 -2.497884 -1.571396 ESP Fit Center 4917 is at 6.023763 -3.863348 -1.571396 ESP Fit Center 4918 is at 6.433718 -3.983721 -1.571396 ESP Fit Center 4919 is at 6.860980 -3.983721 -1.571396 ESP Fit Center 4920 is at 7.270935 -3.863348 -1.571396 ESP Fit Center 4921 is at 7.630371 -3.632352 -1.571396 ESP Fit Center 4922 is at 7.910168 -3.309449 -1.571396 ESP Fit Center 4923 is at 8.087660 -2.920798 -1.571396 ESP Fit Center 4924 is at 6.439475 -3.676798 -1.875412 ESP Fit Center 4925 is at 6.855223 -3.676798 -1.875412 ESP Fit Center 4926 is at 7.245899 -3.534604 -1.875412 ESP Fit Center 4927 is at 7.564381 -3.267365 -1.875412 ESP Fit Center 4928 is at 7.772255 -2.907317 -1.875412 ESP Fit Center 4929 is at -5.901184 0.530200 -2.310763 ESP Fit Center 4930 is at -5.391473 -0.259779 -2.472898 ESP Fit Center 4931 is at -5.696865 0.045612 -2.472898 ESP Fit Center 4932 is at -6.114038 0.157394 -2.472898 ESP Fit Center 4933 is at -7.063942 -1.873071 3.965931 ESP Fit Center 4934 is at -6.758550 -2.178463 3.965931 ESP Fit Center 4935 is at -6.341377 -2.290244 3.965931 ESP Fit Center 4936 is at -5.924204 -2.178463 3.965931 ESP Fit Center 4937 is at -5.618812 -1.873071 3.965931 ESP Fit Center 4938 is at -7.493228 -1.875137 3.803796 ESP Fit Center 4939 is at -7.280375 -2.243811 3.803796 ESP Fit Center 4940 is at -6.954264 -2.517450 3.803796 ESP Fit Center 4941 is at -6.554231 -2.663050 3.803796 ESP Fit Center 4942 is at -6.128524 -2.663050 3.803796 ESP Fit Center 4943 is at -5.728490 -2.517450 3.803796 ESP Fit Center 4944 is at -5.402380 -2.243811 3.803796 ESP Fit Center 4945 is at -5.189526 -1.875137 3.803796 ESP Fit Center 4946 is at -4.754357 -1.455898 3.582424 ESP Fit Center 4947 is at -7.928397 -1.455898 3.582424 ESP Fit Center 4948 is at -7.874321 -1.866649 3.582424 ESP Fit Center 4949 is at -7.715777 -2.249408 3.582424 ESP Fit Center 4950 is at -7.463570 -2.578091 3.582424 ESP Fit Center 4951 is at -7.134887 -2.830298 3.582424 ESP Fit Center 4952 is at -6.752128 -2.988842 3.582424 ESP Fit Center 4953 is at -6.341377 -3.042918 3.582424 ESP Fit Center 4954 is at -5.930626 -2.988842 3.582424 ESP Fit Center 4955 is at -4.808433 -1.866649 3.582424 ESP Fit Center 4956 is at -4.432189 -1.455898 3.307267 ESP Fit Center 4957 is at -4.480056 -1.031064 3.307267 ESP Fit Center 4958 is at -8.250566 -1.455898 3.307267 ESP Fit Center 4959 is at -7.531737 -2.948561 3.307267 ESP Fit Center 4960 is at -7.169743 -3.176017 3.307267 ESP Fit Center 4961 is at -6.766212 -3.317219 3.307267 ESP Fit Center 4962 is at -6.341377 -3.365086 3.307267 ESP Fit Center 4963 is at -4.196505 -1.042508 2.985098 ESP Fit Center 4964 is at -4.313501 -0.644059 2.985098 ESP Fit Center 4965 is at -8.437242 -0.840497 2.985098 ESP Fit Center 4966 is at -8.515832 -1.248263 2.985098 ESP Fit Center 4967 is at -7.055807 -3.520107 2.985098 ESP Fit Center 4968 is at -6.652242 -3.618010 2.985098 ESP Fit Center 4969 is at -6.237442 -3.637770 2.985098 ESP Fit Center 4970 is at -3.972208 -1.038149 2.623853 ESP Fit Center 4971 is at -8.424790 -0.253039 2.623853 ESP Fit Center 4972 is at -8.602012 -0.633094 2.623853 ESP Fit Center 4973 is at -7.164181 -3.716533 2.623853 ESP Fit Center 4974 is at -6.759126 -3.825067 2.623853 ESP Fit Center 4975 is at -8.367774 0.121310 2.232424 ESP Fit Center 4976 is at -8.599736 -0.233735 2.232424 ESP Fit Center 4977 is at -8.770096 -0.622118 2.232424 ESP Fit Center 4978 is at -6.971748 -3.945175 2.232424 ESP Fit Center 4979 is at -6.553429 -4.014980 2.232424 ESP Fit Center 4980 is at -6.758550 -4.089824 1.820451 ESP Fit Center 4981 is at -6.651022 -4.138084 1.398078 ESP Fit Center 4982 is at -6.758550 -4.089824 0.975705 ESP Fit Center 4983 is at -6.341377 -4.122656 0.975705 ESP Fit Center 4984 is at -6.553429 -4.014980 0.563732 ESP Fit Center 4985 is at -6.759126 -3.825067 0.172304 ESP Fit Center 4986 is at -6.341377 -3.861616 0.172304 ESP Fit Center 4987 is at -5.923629 -3.825067 0.172304 ESP Fit Center 4988 is at -7.055807 -3.520107 -0.188942 ESP Fit Center 4989 is at -6.652242 -3.618010 -0.188942 ESP Fit Center 4990 is at -6.237442 -3.637770 -0.188942 ESP Fit Center 4991 is at -5.826398 -3.578671 -0.188942 ESP Fit Center 4992 is at -7.376730 1.456077 2.170519 ESP Fit Center 4993 is at -7.768153 1.313610 2.170519 ESP Fit Center 4994 is at -8.087243 1.045862 2.170519 ESP Fit Center 4995 is at -8.295515 0.685125 2.170519 ESP Fit Center 4996 is at -8.367846 0.274911 2.170519 ESP Fit Center 4997 is at -7.686791 1.733357 1.942879 ESP Fit Center 4998 is at -8.061054 1.539430 1.942879 ESP Fit Center 4999 is at -8.369117 1.251719 1.942879 ESP Fit Center 5000 is at -8.588133 0.891562 1.942879 ESP Fit Center 5001 is at -8.701859 0.485671 1.942879 ESP Fit Center 5002 is at -7.700199 2.051046 1.660994 ESP Fit Center 5003 is at -8.095471 1.880543 1.660994 ESP Fit Center 5004 is at -8.440768 1.623479 1.660994 ESP Fit Center 5005 is at -8.717474 1.293713 1.660994 ESP Fit Center 5006 is at -8.910672 0.909024 1.660994 ESP Fit Center 5007 is at -7.697251 2.317224 1.332554 ESP Fit Center 5008 is at -8.097541 2.168972 1.332554 ESP Fit Center 5009 is at -8.459794 1.943178 1.332554 ESP Fit Center 5010 is at -8.769180 1.649085 1.332554 ESP Fit Center 5011 is at -9.013033 1.298732 1.332554 ESP Fit Center 5012 is at -7.381391 2.572815 0.966517 ESP Fit Center 5013 is at -7.800004 2.494562 0.966517 ESP Fit Center 5014 is at -8.197111 2.340723 0.966517 ESP Fit Center 5015 is at -8.559188 2.116534 0.966517 ESP Fit Center 5016 is at -8.873906 1.829631 0.966517 ESP Fit Center 5017 is at -9.130547 1.489784 0.966517 ESP Fit Center 5018 is at -7.592662 2.680686 0.572868 ESP Fit Center 5019 is at -8.003976 2.570475 0.572868 ESP Fit Center 5020 is at -8.389903 2.390514 0.572868 ESP Fit Center 5021 is at -8.738718 2.146272 0.572868 ESP Fit Center 5022 is at -9.039820 1.845169 0.572868 ESP Fit Center 5023 is at -9.284063 1.496355 0.572868 ESP Fit Center 5024 is at -7.061873 2.784041 0.162345 ESP Fit Center 5025 is at -7.487451 2.765962 0.162345 ESP Fit Center 5026 is at -7.903852 2.676221 0.162345 ESP Fit Center 5027 is at -8.299098 2.517398 0.162345 ESP Fit Center 5028 is at -8.661817 2.294063 0.162345 ESP Fit Center 5029 is at -8.981574 2.012641 0.162345 ESP Fit Center 5030 is at -9.249172 1.681227 0.162345 ESP Fit Center 5031 is at -6.639361 2.729936 -0.253855 ESP Fit Center 5032 is at -7.061873 2.784041 -0.253855 ESP Fit Center 5033 is at -7.487451 2.765962 -0.253855 ESP Fit Center 5034 is at -7.903852 2.676221 -0.253855 ESP Fit Center 5035 is at -8.299098 2.517398 -0.253855 ESP Fit Center 5036 is at -8.661817 2.294063 -0.253855 ESP Fit Center 5037 is at -8.981574 2.012641 -0.253855 ESP Fit Center 5038 is at -9.249172 1.681227 -0.253855 ESP Fit Center 5039 is at -6.744256 2.680686 -0.664379 ESP Fit Center 5040 is at -7.168459 2.717799 -0.664379 ESP Fit Center 5041 is at -7.592662 2.680686 -0.664379 ESP Fit Center 5042 is at -8.003976 2.570475 -0.664379 ESP Fit Center 5043 is at -8.389903 2.390514 -0.664379 ESP Fit Center 5044 is at -8.738718 2.146272 -0.664379 ESP Fit Center 5045 is at -9.039820 1.845169 -0.664379 ESP Fit Center 5046 is at -9.284063 1.496355 -0.664379 ESP Fit Center 5047 is at -6.536914 2.494562 -1.058028 ESP Fit Center 5048 is at -6.955527 2.572815 -1.058028 ESP Fit Center 5049 is at -7.381391 2.572815 -1.058028 ESP Fit Center 5050 is at -7.800004 2.494562 -1.058028 ESP Fit Center 5051 is at -8.197111 2.340723 -1.058028 ESP Fit Center 5052 is at -8.559188 2.116534 -1.058028 ESP Fit Center 5053 is at -8.873906 1.829631 -1.058028 ESP Fit Center 5054 is at -9.130547 1.489784 -1.058028 ESP Fit Center 5055 is at -6.052525 2.065261 -1.424064 ESP Fit Center 5056 is at -6.435763 2.253248 -1.424064 ESP Fit Center 5057 is at -6.848998 2.360242 -1.424064 ESP Fit Center 5058 is at -7.275312 2.381862 -1.424064 ESP Fit Center 5059 is at -7.697251 2.317224 -1.424064 ESP Fit Center 5060 is at -8.097541 2.168972 -1.424064 ESP Fit Center 5061 is at -8.459794 1.943178 -1.424064 ESP Fit Center 5062 is at -8.769180 1.649085 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is at -3.583871 2.743304 3.093555 ESP Fit Center 5246 is at -3.983905 2.597703 3.093555 ESP Fit Center 5247 is at -3.158164 0.329000 3.093555 ESP Fit Center 5248 is at -2.758130 0.474600 3.093555 ESP Fit Center 5249 is at -2.432020 0.748239 3.093555 ESP Fit Center 5250 is at -2.219166 1.116912 3.093555 ESP Fit Center 5251 is at -1.783997 1.536152 2.872183 ESP Fit Center 5252 is at -1.838074 1.946903 2.872183 ESP Fit Center 5253 is at -1.996618 2.329662 2.872183 ESP Fit Center 5254 is at -2.248825 2.658344 2.872183 ESP Fit Center 5255 is at -2.577507 2.910551 2.872183 ESP Fit Center 5256 is at -2.960266 3.069095 2.872183 ESP Fit Center 5257 is at -3.371017 3.123172 2.872183 ESP Fit Center 5258 is at -3.781769 3.069095 2.872183 ESP Fit Center 5259 is at -4.164528 2.910551 2.872183 ESP Fit Center 5260 is at -3.371017 -0.050869 2.872183 ESP Fit Center 5261 is at -2.960266 0.003208 2.872183 ESP Fit Center 5262 is at -2.577507 0.161752 2.872183 ESP Fit Center 5263 is at -2.248825 0.413959 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5282 is at -1.509696 1.111317 2.597025 ESP Fit Center 5283 is at -1.533429 2.717098 2.274857 ESP Fit Center 5284 is at -1.790132 3.043523 2.274857 ESP Fit Center 5285 is at -2.103973 3.315467 2.274857 ESP Fit Center 5286 is at -2.463607 3.523102 2.274857 ESP Fit Center 5287 is at -2.856038 3.658924 2.274857 ESP Fit Center 5288 is at -3.267082 3.718023 2.274857 ESP Fit Center 5289 is at -3.681882 3.698264 2.274857 ESP Fit Center 5290 is at -4.085447 3.600360 2.274857 ESP Fit Center 5291 is at -1.824652 3.379038 1.913611 ESP Fit Center 5292 is at -2.168159 3.619564 1.913611 ESP Fit Center 5293 is at -2.548214 3.796787 1.913611 ESP Fit Center 5294 is at -2.953269 3.905321 1.913611 ESP Fit Center 5295 is at -3.371017 3.941869 1.913611 ESP Fit Center 5296 is at -3.788766 3.905321 1.913611 ESP Fit Center 5297 is at -4.193821 3.796787 1.913611 ESP Fit Center 5298 is at -1.966535 3.685872 1.522183 ESP Fit Center 5299 is at -2.339523 3.887723 1.522183 ESP Fit Center 5300 is at -2.740647 4.025429 1.522183 ESP Fit Center 5301 is at -3.158966 4.095234 1.522183 ESP Fit Center 5302 is at -3.583069 4.095234 1.522183 ESP Fit Center 5303 is at -4.001388 4.025429 1.522183 ESP Fit Center 5304 is at -4.402512 3.887723 1.522183 ESP Fit Center 5305 is at -2.160334 3.912251 1.110210 ESP Fit Center 5306 is at -2.546944 4.072390 1.110210 ESP Fit Center 5307 is at -2.953845 4.170078 1.110210 ESP Fit Center 5308 is at -3.371017 4.202910 1.110210 ESP Fit Center 5309 is at -3.788190 4.170078 1.110210 ESP Fit Center 5310 is at -4.195091 4.072390 1.110210 ESP Fit Center 5311 is at -2.081174 3.908135 0.687837 ESP Fit Center 5312 is at -2.458372 4.077230 0.687837 ESP Fit Center 5313 is at -2.856961 4.186764 0.687837 ESP Fit Center 5314 is at -3.267600 4.234170 0.687837 ESP Fit Center 5315 is at -3.680663 4.218337 0.687837 ESP Fit Center 5316 is at -4.086468 4.139636 0.687837 ESP Fit Center 5317 is at -4.475503 3.999911 0.687837 ESP Fit Center 5318 is at -2.160334 3.912251 0.265464 ESP Fit Center 5319 is at -2.546944 4.072390 0.265464 ESP Fit Center 5320 is at -2.953845 4.170078 0.265464 ESP Fit Center 5321 is at -3.371017 4.202910 0.265464 ESP Fit Center 5322 is at -3.788190 4.170078 0.265464 ESP Fit Center 5323 is at -4.195091 4.072390 0.265464 ESP Fit Center 5324 is at -4.581701 3.912251 0.265464 ESP Fit Center 5325 is at -2.339523 3.887723 -0.146509 ESP Fit Center 5326 is at -2.740647 4.025429 -0.146509 ESP Fit Center 5327 is at -3.158966 4.095234 -0.146509 ESP Fit Center 5328 is at -3.583069 4.095234 -0.146509 ESP Fit Center 5329 is at -4.001388 4.025429 -0.146509 ESP Fit Center 5330 is at -4.402512 3.887723 -0.146509 ESP Fit Center 5331 is at -2.168159 3.619564 -0.537937 ESP Fit Center 5332 is at -2.548214 3.796787 -0.537937 ESP Fit Center 5333 is at -2.953269 3.905321 -0.537937 ESP Fit Center 5334 is at -3.371017 3.941869 -0.537937 ESP Fit Center 5335 is at -3.788766 3.905321 -0.537937 ESP Fit Center 5336 is at -4.193821 3.796787 -0.537937 ESP Fit Center 5337 is 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ESP Fit Center 5572 is at -1.951942 -2.120993 1.289294 ESP Fit Center 5573 is at -2.163128 -2.589553 1.190389 ESP Fit Center 5574 is at -1.745955 -2.477772 1.190389 ESP Fit Center 5575 is at -1.950275 -2.962359 1.028254 ESP Fit Center 5576 is at -1.550241 -2.816759 1.028254 ESP Fit Center 5577 is at -1.224131 -2.543120 1.028254 ESP Fit Center 5578 is at -2.163128 -3.342227 0.806882 ESP Fit Center 5579 is at -1.752377 -3.288151 0.806882 ESP Fit Center 5580 is at -1.369618 -3.129607 0.806882 ESP Fit Center 5581 is at -1.040935 -2.877400 0.806882 ESP Fit Center 5582 is at -2.163128 -3.664395 0.531724 ESP Fit Center 5583 is at -1.738294 -3.616528 0.531724 ESP Fit Center 5584 is at -1.334762 -3.475326 0.531724 ESP Fit Center 5585 is at -0.972769 -3.247870 0.531724 ESP Fit Center 5586 is at -0.670465 -2.945566 0.531724 ESP Fit Center 5587 is at -2.473993 -3.917319 0.209556 ESP Fit Center 5588 is at -2.059193 -3.937079 0.209556 ESP Fit Center 5589 is at -1.648149 -3.877980 0.209556 ESP Fit Center 5590 is at -1.255718 -3.742158 0.209556 ESP Fit Center 5591 is at -0.896083 -3.534523 0.209556 ESP Fit Center 5592 is at -0.582243 -3.262578 0.209556 ESP Fit Center 5593 is at -2.580877 -4.124376 -0.151690 ESP Fit Center 5594 is at -2.163128 -4.160925 -0.151690 ESP Fit Center 5595 is at -1.745380 -4.124376 -0.151690 ESP Fit Center 5596 is at -1.340324 -4.015842 -0.151690 ESP Fit Center 5597 is at -0.960269 -3.838620 -0.151690 ESP Fit Center 5598 is at -0.616763 -3.598094 -0.151690 ESP Fit Center 5599 is at -0.320242 -3.301572 -0.151690 ESP Fit Center 5600 is at -2.793499 -4.244484 -0.543118 ESP Fit Center 5601 is at -2.375180 -4.314289 -0.543118 ESP Fit Center 5602 is at -1.951077 -4.314289 -0.543118 ESP Fit Center 5603 is at -0.758646 -3.904927 -0.543118 ESP Fit Center 5604 is at -0.423969 -3.644437 -0.543118 ESP Fit Center 5605 is at -0.136732 -3.332415 -0.543118 ESP Fit Center 5606 is at -2.987202 -4.291445 -0.955091 ESP Fit Center 5607 is at -0.005675 -3.322688 -0.955091 ESP Fit Center 5608 is at -2.877558 0.309002 -2.964484 ESP Fit Center 5609 is at -2.587962 0.106114 -3.286652 ESP Fit Center 5610 is at -2.991494 -0.035088 -3.286652 ESP Fit Center 5611 is at -0.576108 -1.755207 -3.561810 ESP Fit Center 5612 is at -2.163128 -0.168187 -3.561810 ESP Fit Center 5613 is at -2.573879 -0.222263 -3.561810 ESP Fit Center 5614 is at -2.956638 -0.380807 -3.561810 ESP Fit Center 5615 is at -3.285321 -0.633014 -3.561810 ESP Fit Center 5616 is at -3.537528 -2.548717 -3.561810 ESP Fit Center 5617 is at -3.285321 -2.877400 -3.561810 ESP Fit Center 5618 is at -0.937354 -1.755207 -3.783182 ESP Fit Center 5619 is at -1.011277 -1.335967 -3.783182 ESP Fit Center 5620 is at -1.224131 -0.967294 -3.783182 ESP Fit Center 5621 is at -1.550241 -0.693655 -3.783182 ESP Fit Center 5622 is at -1.950275 -0.548055 -3.783182 ESP Fit Center 5623 is at -2.375982 -0.548055 -3.783182 ESP Fit Center 5624 is at -2.776015 -0.693655 -3.783182 ESP Fit Center 5625 is at -3.102126 -0.967294 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ESP Fit Center 5842 is at -8.306291 -3.706143 2.174138 ESP Fit Center 5843 is at -7.925169 -3.875829 2.174138 ESP Fit Center 5844 is at -7.517096 -3.962568 2.174138 ESP Fit Center 5845 is at -7.099906 -3.962568 2.174138 ESP Fit Center 5846 is at -9.069966 -0.800947 1.768937 ESP Fit Center 5847 is at -9.265736 -1.167207 1.768937 ESP Fit Center 5848 is at -9.386291 -1.564622 1.768937 ESP Fit Center 5849 is at -9.426997 -1.977920 1.768937 ESP Fit Center 5850 is at -9.386291 -2.391218 1.768937 ESP Fit Center 5851 is at -9.265736 -2.788634 1.768937 ESP Fit Center 5852 is at -9.069966 -3.154894 1.768937 ESP Fit Center 5853 is at -8.806504 -3.475923 1.768937 ESP Fit Center 5854 is at -8.485474 -3.739385 1.768937 ESP Fit Center 5855 is at -8.119214 -3.935155 1.768937 ESP Fit Center 5856 is at -7.721799 -4.055710 1.768937 ESP Fit Center 5857 is at -7.308501 -4.096416 1.768937 ESP Fit Center 5858 is at -9.381006 -1.369378 1.347542 ESP Fit Center 5859 is at -9.458720 -1.772599 1.347542 ESP Fit Center 5860 is at -9.458720 -2.183241 1.347542 ESP Fit Center 5861 is at -9.381006 -2.586462 1.347542 ESP Fit Center 5862 is at -9.228385 -2.967689 1.347542 ESP Fit Center 5863 is at -9.006375 -3.313144 1.347542 ESP Fit Center 5864 is at -8.723000 -3.610339 1.347542 ESP Fit Center 5865 is at -8.388501 -3.848535 1.347542 ESP Fit Center 5866 is at -8.014968 -4.019122 1.347542 ESP Fit Center 5867 is at -7.615901 -4.115934 1.347542 ESP Fit Center 5868 is at -7.205724 -4.135474 1.347542 ESP Fit Center 5869 is at -9.386291 -1.564622 0.926147 ESP Fit Center 5870 is at -9.426997 -1.977920 0.926147 ESP Fit Center 5871 is at -9.386291 -2.391218 0.926147 ESP Fit Center 5872 is at -9.265736 -2.788634 0.926147 ESP Fit Center 5873 is at -9.069966 -3.154894 0.926147 ESP Fit Center 5874 is at -8.806504 -3.475923 0.926147 ESP Fit Center 5875 is at -8.485474 -3.739385 0.926147 ESP Fit Center 5876 is at -8.119214 -3.935155 0.926147 ESP Fit Center 5877 is at -7.721799 -4.055710 0.926147 ESP Fit Center 5878 is at -7.308501 -4.096416 0.926147 ESP Fit Center 5879 is at -9.304081 -1.977920 0.520946 ESP Fit Center 5880 is at -9.260472 -2.392825 0.520946 ESP Fit Center 5881 is at -9.131554 -2.789596 0.520946 ESP Fit Center 5882 is at -8.922959 -3.150893 0.520946 ESP Fit Center 5883 is at -8.643804 -3.460925 0.520946 ESP Fit Center 5884 is at -8.306291 -3.706143 0.520946 ESP Fit Center 5885 is at -7.925169 -3.875829 0.520946 ESP Fit Center 5886 is at -7.517096 -3.962568 0.520946 ESP Fit Center 5887 is at -7.099906 -3.962568 0.520946 ESP Fit Center 5888 is at -9.092331 -2.186420 0.147510 ESP Fit Center 5889 is at -8.996165 -2.592180 0.147510 ESP Fit Center 5890 is at -8.809015 -2.964824 0.147510 ESP Fit Center 5891 is at -8.540973 -3.284265 0.147510 ESP Fit Center 5892 is at -8.206488 -3.533280 0.147510 ESP Fit Center 5893 is at -7.823592 -3.698445 0.147510 ESP Fit Center 5894 is at -7.412927 -3.770856 0.147510 ESP Fit Center 5895 is at -8.709404 -2.586418 -0.179809 ESP Fit Center 5896 is 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0.281904 4.042301 ESP Fit Center 6260 is at -7.265173 0.014012 4.042301 ESP Fit Center 6261 is at -7.473557 -0.346919 4.042301 ESP Fit Center 6262 is at -7.545928 -0.757354 4.042301 ESP Fit Center 6263 is at -7.473557 -1.167789 4.042301 ESP Fit Center 6264 is at -7.265173 -1.528719 4.042301 ESP Fit Center 6265 is at -6.945912 -1.796612 4.042301 ESP Fit Center 6266 is at -5.745880 -1.796612 4.042301 ESP Fit Center 6267 is at -5.426618 -1.528719 4.042301 ESP Fit Center 6268 is at -5.218235 -1.167789 4.042301 ESP Fit Center 6269 is at -4.818545 -0.757354 3.773677 ESP Fit Center 6270 is at -4.875183 -0.345279 3.773677 ESP Fit Center 6271 is at -5.040898 0.036233 3.773677 ESP Fit Center 6272 is at -5.303398 0.358889 3.773677 ESP Fit Center 6273 is at -5.643215 0.598758 3.773677 ESP Fit Center 6274 is at -6.035147 0.738051 3.773677 ESP Fit Center 6275 is at -6.450126 0.766436 3.773677 ESP Fit Center 6276 is at -6.857374 0.681809 3.773677 ESP Fit Center 6277 is at -7.226689 0.490446 3.773677 ESP Fit Center 6278 is at -7.530679 0.206539 3.773677 ESP Fit Center 6279 is at -7.746799 -0.148856 3.773677 ESP Fit Center 6280 is at -7.859021 -0.549379 3.773677 ESP Fit Center 6281 is at -7.859021 -0.965328 3.773677 ESP Fit Center 6282 is at -7.746799 -1.365852 3.773677 ESP Fit Center 6283 is at -5.040898 -1.550941 3.773677 ESP Fit Center 6284 is at -4.875183 -1.169428 3.773677 ESP Fit Center 6285 is at -4.549921 -0.757354 3.446358 ESP Fit Center 6286 is at -4.598332 -0.343174 3.446358 ESP Fit Center 6287 is at -4.740955 0.048678 3.446358 ESP Fit Center 6288 is at -4.970100 0.397076 3.446358 ESP Fit Center 6289 is at -5.273414 0.683239 3.446358 ESP Fit Center 6290 is at -5.634547 0.891739 3.446358 ESP Fit Center 6291 is at -6.034028 1.011336 3.446358 ESP Fit Center 6292 is at -6.450322 1.035582 3.446358 ESP Fit Center 6293 is at -6.860987 0.963171 3.446358 ESP Fit Center 6294 is at -7.243883 0.798006 3.446358 ESP Fit Center 6295 is at -7.578368 0.548991 3.446358 ESP Fit Center 6296 is at -7.846411 0.229550 3.446358 ESP Fit Center 6297 is at -8.033560 -0.143094 3.446358 ESP Fit Center 6298 is at -8.129726 -0.548854 3.446358 ESP Fit Center 6299 is at -8.129726 -0.965854 3.446358 ESP Fit Center 6300 is at -4.598332 -1.171534 3.446358 ESP Fit Center 6301 is at -4.393924 -0.342449 3.072923 ESP Fit Center 6302 is at -6.554491 1.227294 3.072923 ESP Fit Center 6303 is at -6.962564 1.140555 3.072923 ESP Fit Center 6304 is at -7.343686 0.970869 3.072923 ESP Fit Center 6305 is at -7.681199 0.725651 3.072923 ESP Fit Center 6306 is at -7.960354 0.415619 3.072923 ESP Fit Center 6307 is at -8.168949 0.054322 3.072923 ESP Fit Center 6308 is at -8.297867 -0.342449 3.072923 ESP Fit Center 6309 is at -8.341476 -0.757354 3.072923 ESP Fit Center 6310 is at -7.156609 1.199882 2.667722 ESP Fit Center 6311 is at -7.522869 1.004112 2.667722 ESP Fit Center 6312 is at -7.843899 0.740649 2.667722 ESP Fit Center 6313 is at -8.107361 0.419620 2.667722 ESP Fit Center 6314 is at -8.303131 0.053360 2.667722 ESP Fit Center 6315 is at -8.861796 -0.200509 1.910671 ESP Fit Center 6316 is at -8.954478 0.570856 1.711066 ESP Fit Center 6317 is at -9.162861 0.209926 1.711066 ESP Fit Center 6318 is at -9.235232 -0.200509 1.711066 ESP Fit Center 6319 is at -9.162861 -0.610944 1.711066 ESP Fit Center 6320 is at -9.219983 0.763383 1.442442 ESP Fit Center 6321 is at -9.436103 0.407989 1.442442 ESP Fit Center 6322 is at -9.548325 0.007465 1.442442 ESP Fit Center 6323 is at -9.548325 -0.408483 1.442442 ESP Fit Center 6324 is at -9.436103 -0.809007 1.442442 ESP Fit Center 6325 is at -9.267672 1.105835 1.115123 ESP Fit Center 6326 is at -9.535715 0.786395 1.115123 ESP Fit Center 6327 is at -9.722864 0.413750 1.115123 ESP Fit Center 6328 is at -9.819031 0.007991 1.115123 ESP Fit Center 6329 is at -9.819031 -0.409009 1.115123 ESP Fit Center 6330 is at -9.722864 -0.814769 1.115123 ESP Fit Center 6331 is at -9.535715 -1.187413 1.115123 ESP Fit Center 6332 is at -9.370504 1.282496 0.741688 ESP Fit Center 6333 is at -9.649658 0.972463 0.741688 ESP Fit Center 6334 is at -9.858253 0.611166 0.741688 ESP Fit Center 6335 is at -9.987172 0.214395 0.741688 ESP Fit Center 6336 is at -10.030780 -0.200509 0.741688 ESP Fit Center 6337 is at -9.987172 -0.615414 0.741688 ESP Fit Center 6338 is at -9.858253 -1.012185 0.741688 ESP Fit Center 6339 is at -9.649658 -1.373482 0.741688 ESP Fit Center 6340 is at -9.370504 -1.683514 0.741688 ESP Fit Center 6341 is at -9.533203 1.297494 0.336487 ESP Fit Center 6342 is at -9.796665 0.976464 0.336487 ESP Fit Center 6343 is at -9.992435 0.610204 0.336487 ESP Fit Center 6344 is at -10.112990 0.212789 0.336487 ESP Fit Center 6345 is at -10.153696 -0.200509 0.336487 ESP Fit Center 6346 is at -10.112990 -0.613807 0.336487 ESP Fit Center 6347 is at -9.992435 -1.011223 0.336487 ESP Fit Center 6348 is at -9.796665 -1.377483 0.336487 ESP Fit Center 6349 is at -9.533203 -1.698512 0.336487 ESP Fit Center 6350 is at -9.449699 1.431910 -0.084908 ESP Fit Center 6351 is at -9.733075 1.134714 -0.084908 ESP Fit Center 6352 is at -9.955085 0.789260 -0.084908 ESP Fit Center 6353 is at -10.107705 0.408033 -0.084908 ESP Fit Center 6354 is at -10.185419 0.004812 -0.084908 ESP Fit Center 6355 is at -10.185419 -0.405830 -0.084908 ESP Fit Center 6356 is at -10.107705 -0.809052 -0.084908 ESP Fit Center 6357 is at -9.955085 -1.190279 -0.084908 ESP Fit Center 6358 is at -9.733075 -1.535733 -0.084908 ESP Fit Center 6359 is at -9.449699 -1.832928 -0.084908 ESP Fit Center 6360 is at -9.115200 -2.071124 -0.084908 ESP Fit Center 6361 is at -9.533203 1.297494 -0.506304 ESP Fit Center 6362 is at -9.796665 0.976464 -0.506304 ESP Fit Center 6363 is at -9.992435 0.610204 -0.506304 ESP Fit Center 6364 is at -10.112990 0.212789 -0.506304 ESP Fit Center 6365 is at -10.153696 -0.200509 -0.506304 ESP Fit Center 6366 is at -10.112990 -0.613807 -0.506304 ESP Fit Center 6367 is at -9.992435 -1.011223 -0.506304 ESP Fit Center 6368 is at -9.796665 -1.377483 -0.506304 ESP Fit Center 6369 is at -9.533203 -1.698512 -0.506304 ESP Fit Center 6370 is at -9.212174 -1.961974 -0.506304 ESP Fit Center 6371 is at -8.845913 -2.157745 -0.506304 ESP Fit Center 6372 is at -8.448498 -2.278299 -0.506304 ESP Fit Center 6373 is at -9.370504 1.282496 -0.911505 ESP Fit Center 6374 is at -9.649658 0.972463 -0.911505 ESP Fit Center 6375 is at -9.858253 0.611166 -0.911505 ESP Fit Center 6376 is at -9.987172 0.214395 -0.911505 ESP Fit Center 6377 is at -10.030780 -0.200509 -0.911505 ESP Fit Center 6378 is at -9.987172 -0.615414 -0.911505 ESP Fit Center 6379 is at -9.858253 -1.012185 -0.911505 ESP Fit Center 6380 is at -9.649658 -1.373482 -0.911505 ESP Fit Center 6381 is at -9.370504 -1.683514 -0.911505 ESP Fit Center 6382 is at -9.032990 -1.928732 -0.911505 ESP Fit Center 6383 is at -8.651868 -2.098418 -0.911505 ESP Fit Center 6384 is at -8.243795 -2.185157 -0.911505 ESP Fit Center 6385 is at -9.267672 1.105835 -1.284940 ESP Fit Center 6386 is at -9.535715 0.786395 -1.284940 ESP Fit Center 6387 is at -9.722864 0.413750 -1.284940 ESP Fit Center 6388 is at -9.819031 0.007991 -1.284940 ESP Fit Center 6389 is at -9.819031 -0.409009 -1.284940 ESP Fit Center 6390 is at -9.722864 -0.814769 -1.284940 ESP Fit Center 6391 is at -9.535715 -1.187413 -1.284940 ESP Fit Center 6392 is at -9.267672 -1.506854 -1.284940 ESP Fit Center 6393 is at -8.933187 -1.755869 -1.284940 ESP Fit Center 6394 is at -8.550291 -1.921034 -1.284940 ESP Fit Center 6395 is at -8.139627 -1.993445 -1.284940 ESP Fit Center 6396 is at -9.219983 0.763383 -1.612259 ESP Fit Center 6397 is at -9.436103 0.407989 -1.612259 ESP Fit Center 6398 is at -9.548325 0.007465 -1.612259 ESP Fit Center 6399 is at -9.548325 -0.408483 -1.612259 ESP Fit Center 6400 is at -9.436103 -0.809007 -1.612259 ESP Fit Center 6401 is at -9.219983 -1.164402 -1.612259 ESP Fit Center 6402 is at -8.915993 -1.448309 -1.612259 ESP Fit Center 6403 is at -8.546679 -1.639672 -1.612259 ESP Fit Center 6404 is at -8.139430 -1.724299 -1.612259 ESP Fit Center 6405 is at -8.954478 0.570856 -1.880883 ESP Fit Center 6406 is at -9.162861 0.209926 -1.880883 ESP Fit Center 6407 is at -9.235232 -0.200509 -1.880883 ESP Fit Center 6408 is at -9.162861 -0.610944 -1.880883 ESP Fit Center 6409 is at -8.954478 -0.971875 -1.880883 ESP Fit Center 6410 is at -8.635216 -1.239767 -1.880883 ESP Fit Center 6411 is at -8.243583 -1.382310 -1.880883 ESP Fit Center 6412 is at -8.751053 0.212789 -2.080488 ESP Fit Center 6413 is at -8.861796 -0.200509 -2.080488 ESP Fit Center 6414 is at -8.751053 -0.613807 -2.080488 ESP Fit Center 6415 is at -8.448498 -0.916363 -2.080488 ESP Fit Center 6416 is at -8.035200 -1.027105 -2.080488 ESP Fit Center 6417 is at -8.456595 -0.200509 -2.203405 ESP Fit Center 6418 is at -8.245898 -0.565448 -2.203405 ESP Fit Center 6419 is at 2.554143 4.534296 1.048315 ESP Fit Center 6420 is at 2.149087 4.642831 1.048315 ESP Fit Center 6421 is at 1.731339 4.679379 1.048315 ESP Fit Center 6422 is at 1.313590 4.642831 1.048315 ESP Fit Center 6423 is at 0.908535 4.534296 1.048315 ESP Fit Center 6424 is at 0.528480 4.357074 1.048315 ESP Fit Center 6425 is at 0.184973 4.116548 1.048315 ESP Fit Center 6426 is at 2.762833 4.625232 0.656886 ESP Fit Center 6427 is at 2.361709 4.762938 0.656886 ESP Fit Center 6428 is at 1.943390 4.832743 0.656886 ESP Fit Center 6429 is at 2.555412 4.809899 0.244913 ESP Fit Center 6430 is at 3.611738 2.823552 1.923889 ESP Fit Center 6431 is at 3.194565 4.506705 -1.869738 ESP Fit Center 6432 is at 2.776817 4.470157 -1.869738 ESP Fit Center 6433 is at 5.032154 3.281934 -2.230984 ESP Fit Center 6434 is at 4.775451 3.608359 -2.230984 ESP Fit Center 6435 is at 4.101975 4.087939 -2.230984 ESP Fit Center 6436 is at 3.709544 4.223760 -2.230984 ESP Fit Center 6437 is at 3.298501 4.282860 -2.230984 ESP Fit Center 6438 is at 2.883700 4.263100 -2.230984 ESP Fit Center 6439 is at 2.480136 4.165196 -2.230984 ESP Fit Center 6440 is at 3.619400 3.962309 -2.553152 ESP Fit Center 6441 is at 3.194565 4.010176 -2.553152 ESP Fit Center 6442 is at 2.769731 3.962309 -2.553152 ESP Fit Center 6443 is at 2.366199 3.821107 -2.553152 ESP Fit Center 6444 is at 4.063906 1.283119 2.669366 ESP Fit Center 6445 is at 4.269893 1.639898 2.570461 ESP Fit Center 6446 is at 3.852720 1.751679 2.570461 ESP Fit Center 6447 is at 3.435547 1.639898 2.570461 ESP Fit Center 6448 is at 4.791717 1.705245 2.408326 ESP Fit Center 6449 is at 4.465607 1.978885 2.408326 ESP Fit Center 6450 is at 4.065573 2.124485 2.408326 ESP Fit Center 6451 is at 3.639866 2.124485 2.408326 ESP Fit Center 6452 is at 3.239833 1.978885 2.408326 ESP Fit Center 6453 is at 4.974913 2.039526 2.186954 ESP Fit Center 6454 is at 4.646230 2.291733 2.186954 ESP Fit Center 6455 is at 4.263471 2.450277 2.186954 ESP Fit Center 6456 is at 3.852720 2.504353 2.186954 ESP Fit Center 6457 is at 5.345383 2.107692 1.911796 ESP Fit Center 6458 is at 5.043079 2.409996 1.911796 ESP Fit Center 6459 is at 4.681086 2.637452 1.911796 ESP Fit Center 6460 is at 4.277554 2.778654 1.911796 ESP Fit Center 6461 is at 3.852720 2.826521 1.911796 ESP Fit Center 6462 is at 5.433605 2.424704 1.589628 ESP Fit Center 6463 is at 5.119765 2.696648 1.589628 ESP Fit Center 6464 is at 4.760130 2.904284 1.589628 ESP Fit Center 6465 is at 5.399085 2.760219 1.228382 ESP Fit Center 6466 is at 2.821225 -1.434238 -0.831738 ESP Fit Center 6467 is at 2.649861 -1.166080 -1.223166 ESP Fit Center 6468 is at 3.029916 -1.343302 -1.223166 ESP Fit Center 6469 is at 2.760547 -0.974366 -1.584412 ESP Fit Center 6470 is at 3.138290 -1.146876 -1.584412 ESP Fit Center 6471 is at 2.662360 -0.575331 -1.906580 ESP Fit Center 6472 is at 3.024354 -0.802786 -1.906580 ESP Fit Center 6473 is at 3.427885 -0.943988 -1.906580 ESP Fit Center 6474 is at 2.730527 -0.204860 -2.181738 ESP Fit Center 6475 is at 3.059210 -0.457067 -2.181738 ESP Fit Center 6476 is at 3.441969 -0.615611 -2.181738 ESP Fit Center 6477 is at 3.239833 -0.144219 -2.403110 ESP Fit Center 6478 is at 5.509088 2.432632 1.546520 ESP Fit Center 6479 is at 5.991664 2.558262 1.224352 ESP Fit Center 6480 is at 5.599233 2.694084 1.224352 ESP Fit Center 6481 is at 6.630620 2.414198 0.863106 ESP Fit Center 6482 is at 6.287113 2.654724 0.863106 ESP Fit Center 6483 is at 5.907058 2.831946 0.863106 ESP Fit Center 6484 is at 6.823413 2.460542 0.471678 ESP Fit Center 6485 is at 6.488736 2.721031 0.471678 ESP Fit Center 6486 is at 6.115749 2.922882 0.471678 ESP Fit Center 6487 is at 6.969937 2.456994 0.059705 ESP Fit Center 6488 is at 6.651735 2.728764 0.059705 ESP Fit Center 6489 is at 6.294937 2.947410 0.059705 ESP Fit Center 6490 is at 5.908328 3.107549 0.059705 ESP Fit Center 6491 is at 3.591591 -0.619048 -2.271856 ESP Fit Center 6492 is at 3.709854 -0.222199 -2.547014 ESP Fit Center 6493 is at 3.962061 -0.550881 -2.547014 ESP Fit Center 6494 is at 4.290744 -0.803089 -2.547014 ESP Fit Center 6495 is at 3.932403 0.152072 -2.768386 ESP Fit Center 6496 is at 4.145256 -0.216601 -2.768386 ESP Fit Center 6497 is at 4.471367 -0.490240 -2.768386 ESP Fit Center 6498 is at 4.361689 0.154138 -2.930521 ESP Fit Center 6499 is at 4.667081 -0.151253 -2.930521 ESP Fit Center 6500 is at 5.084254 -0.263035 -2.930521 ESP Fit Center 6501 is at 5.501427 -0.151253 -2.930521 ESP Fit Center 6502 is at 4.661881 0.571311 -3.029427 ESP Fit Center 6503 is at 4.873068 0.205525 -3.029427 ESP Fit Center 6504 is at 6.655939 -0.704121 3.453359 ESP Fit Center 6505 is at 6.543591 -0.284834 3.453359 ESP Fit Center 6506 is at 6.236652 0.022106 3.453359 ESP Fit Center 6507 is at 6.543591 -1.123407 3.453359 ESP Fit Center 6508 is at 6.032671 0.516937 3.317129 ESP Fit Center 6509 is at 6.767179 -1.501109 3.317129 ESP Fit Center 6510 is at 6.236652 0.860679 3.129682 ESP Fit Center 6511 is at 5.817365 0.915879 3.129682 ESP Fit Center 6512 is at 6.627365 -2.107082 3.129682 ESP Fit Center 6513 is at 6.962878 -1.849634 3.129682 ESP Fit Center 6514 is at 5.924148 1.265374 2.894224 ESP Fit Center 6515 is at 5.498269 1.242283 2.894224 ESP Fit Center 6516 is at 6.741248 -2.446748 2.894224 ESP Fit Center 6517 is at 7.094262 -2.207399 2.894224 ESP Fit Center 6518 is at 7.387569 -1.897758 2.894224 ESP Fit Center 6519 is at 6.028754 1.577132 2.614785 ESP Fit Center 6520 is at 5.605976 1.577132 2.614785 ESP Fit Center 6521 is at 5.190396 1.499447 2.614785 ESP Fit Center 6522 is at 6.838563 -2.754963 2.614785 ESP Fit Center 6523 is at 7.198017 -2.532399 2.614785 ESP Fit Center 6524 is at 7.510454 -2.247575 2.614785 ESP Fit Center 6525 is at 6.029633 1.857565 2.296146 ESP Fit Center 6526 is at 5.605098 1.857565 2.296146 ESP Fit Center 6527 is at 5.186353 1.787689 2.296146 ESP Fit Center 6528 is at 6.448377 -3.195930 2.296146 ESP Fit Center 6529 is at 6.849909 -3.058084 2.296146 ESP Fit Center 6530 is at 7.223276 -2.856028 2.296146 ESP Fit Center 6531 is at 7.558294 -2.595273 2.296146 ESP Fit Center 6532 is at 7.845823 -2.282933 2.296146 ESP Fit Center 6533 is at 6.441742 2.031451 1.943759 ESP Fit Center 6534 is at 6.027052 2.093956 1.943759 ESP Fit Center 6535 is at 5.607678 2.093956 1.943759 ESP Fit Center 6536 is at 6.441742 -3.439692 1.943759 ESP Fit Center 6537 is at 6.842484 -3.316080 1.943759 ESP Fit Center 6538 is at 7.220326 -3.134121 1.943759 ESP Fit Center 6539 is at 7.566829 -2.897879 1.943759 ESP Fit Center 6540 is at 7.874252 -2.612632 1.943759 ESP Fit Center 6541 is at 6.337158 2.243773 1.563654 ESP Fit Center 6542 is at 5.921832 2.287426 1.563654 ESP Fit Center 6543 is at 5.921832 -3.695667 1.563654 ESP Fit Center 6544 is at 6.337158 -3.652014 1.563654 ESP Fit Center 6545 is at 6.742367 -3.550984 1.563654 ESP Fit Center 6546 is at 7.129572 -3.394543 1.563654 ESP Fit Center 6547 is at 7.491236 -3.185736 1.563654 ESP Fit Center 6548 is at 7.820321 -2.928628 1.563654 ESP Fit Center 6549 is at 8.110419 -2.628221 1.563654 ESP Fit Center 6550 is at 6.542870 2.340225 1.162333 ESP Fit Center 6551 is at 5.712790 -3.831973 1.162333 ESP Fit Center 6552 is at 8.273473 -2.643690 1.162333 ESP Fit Center 6553 is at 4.985966 -3.806946 0.746664 ESP Fit Center 6554 is at 5.398078 -3.888920 0.746664 ESP Fit Center 6555 is at 8.599283 -2.310261 0.746664 ESP Fit Center 6556 is at 7.128863 2.258576 0.323759 ESP Fit Center 6557 is at 4.698382 -3.744758 0.323759 ESP Fit Center 6558 is at 5.096397 -3.862887 0.323759 ESP Fit Center 6559 is at 7.423506 2.077797 -0.099145 ESP Fit Center 6560 is at 2.714540 -1.535520 -0.099145 ESP Fit Center 6561 is at 2.849604 -1.933407 -0.099145 ESP Fit Center 6562 is at 3.035448 -2.310261 -0.099145 ESP Fit Center 6563 is at 3.268891 -2.659634 -0.099145 ESP Fit Center 6564 is at 3.545939 -2.975546 -0.099145 ESP Fit Center 6565 is at 3.861852 -3.252595 -0.099145 ESP Fit Center 6566 is at 4.211225 -3.486038 -0.099145 ESP Fit Center 6567 is at 4.588078 -3.671882 -0.099145 ESP Fit Center 6568 is at 8.785126 -1.933407 -0.099145 ESP Fit Center 6569 is at 7.673780 1.815426 -0.514814 ESP Fit Center 6570 is at 2.860929 -1.730707 -0.514814 ESP Fit Center 6571 is at 3.024139 -2.115602 -0.514814 ESP Fit Center 6572 is at 3.237193 -2.475308 -0.514814 ESP Fit Center 6573 is at 3.496291 -2.803408 -0.514814 ESP Fit Center 6574 is at 3.796809 -3.094046 -0.514814 ESP Fit Center 6575 is at 4.133383 -3.342036 -0.514814 ESP Fit Center 6576 is at 8.835768 -1.530946 -0.514814 ESP Fit Center 6577 is at 8.810735 -0.704121 -0.916135 ESP Fit Center 6578 is at 8.781604 -0.287524 -0.916135 ESP Fit Center 6579 is at 8.355887 0.882124 -0.916135 ESP Fit Center 6580 is at 8.110419 1.219980 -0.916135 ESP Fit Center 6581 is at 7.820321 1.520387 -0.916135 ESP Fit Center 6582 is at 3.004518 -1.727913 -0.916135 ESP Fit Center 6583 is at 3.174377 -2.109422 -0.916135 ESP Fit Center 6584 is at 3.395678 -2.463579 -0.916135 ESP Fit Center 6585 is at 3.664115 -2.783490 -0.916135 ESP Fit Center 6586 is at 3.974463 -3.062928 -0.916135 ESP Fit Center 6587 is at 8.694777 -1.529205 -0.916135 ESP Fit Center 6588 is at 8.781604 -1.120717 -0.916135 ESP Fit Center 6589 is at 8.623288 -0.704121 -1.296241 ESP Fit Center 6590 is at 8.591948 -0.285920 -1.296241 ESP Fit Center 6591 is at 8.498628 0.122940 -1.296241 ESP Fit Center 6592 is at 8.345414 0.513324 -1.296241 ESP Fit Center 6593 is at 8.135727 0.876512 -1.296241 ESP Fit Center 6594 is at 7.874252 1.204391 -1.296241 ESP Fit Center 6595 is at 3.136102 -1.531181 -1.296241 ESP Fit Center 6596 is at 3.289317 -1.921565 -1.296241 ESP Fit Center 6597 is at 3.499003 -2.284753 -1.296241 ESP Fit Center 6598 is at 3.760479 -2.612632 -1.296241 ESP Fit Center 6599 is at 8.591948 -1.122322 -1.296241 ESP Fit Center 6600 is at 8.387830 -0.704121 -1.648628 ESP Fit Center 6601 is at 8.352772 -0.281036 -1.648628 ESP Fit Center 6602 is at 8.248555 0.130508 -1.648628 ESP Fit Center 6603 is at 8.078022 0.519286 -1.648628 ESP Fit Center 6604 is at 7.845823 0.874692 -1.648628 ESP Fit Center 6605 is at 3.386175 -1.538749 -1.648628 ESP Fit Center 6606 is at 3.556709 -1.927527 -1.648628 ESP Fit Center 6607 is at 3.788907 -2.282933 -1.648628 ESP Fit Center 6608 is at 8.069382 -0.283146 -1.967267 ESP Fit Center 6609 is at 7.953683 0.123494 -1.967267 ESP Fit Center 6610 is at 7.765235 0.501949 -1.967267 ESP Fit Center 6611 is at 3.565348 -1.125095 -1.967267 ESP Fit Center 6612 is at 3.681047 -1.531735 -1.967267 ESP Fit Center 6613 is at 3.869496 -1.910190 -1.967267 ESP Fit Center 6614 is at 7.743639 -0.280116 -2.246705 ESP Fit Center 6615 is at 7.607455 0.124063 -2.246705 ESP Fit Center 6616 is at 7.387569 0.489517 -2.246705 ESP Fit Center 6617 is at 3.948226 -1.333907 -2.246705 ESP Fit Center 6618 is at 4.127311 -1.720992 -2.246705 ESP Fit Center 6619 is at 7.382165 -0.284834 -2.482163 ESP Fit Center 6620 is at 7.220326 0.105879 -2.482163 ESP Fit Center 6621 is at 4.252565 -1.123407 -2.482163 ESP Fit Center 6622 is at 6.767179 0.092868 -2.669610 ESP Fit Center 6623 is at 4.978792 -0.704121 -2.805840 ESP Fit Center 6624 is at 6.028818 -0.337874 -2.888522 ESP Fit Center 6625 is at 5.605913 -0.337874 -2.888522 ESP Fit Center 6626 is at 1.278639 0.134206 2.069063 ESP Fit Center 6627 is at 1.489337 0.499145 2.027559 ESP Fit Center 6628 is at 0.857244 0.134206 2.027559 ESP Fit Center 6629 is at 1.067941 -0.230733 2.027559 ESP Fit Center 6630 is at 1.489337 -0.230733 2.027559 ESP Fit Center 6631 is at 0.562786 -0.279092 1.904642 ESP Fit Center 6632 is at 0.865341 -0.581647 1.904642 ESP Fit Center 6633 is at 1.278639 -0.692390 1.904642 ESP Fit Center 6634 is at 1.691937 -0.581647 1.904642 ESP Fit Center 6635 is at 0.359361 -0.637159 1.705037 ESP Fit Center 6636 is at 0.678623 -0.905052 1.705037 ESP Fit Center 6637 is at 1.070256 -1.047594 1.705037 ESP Fit Center 6638 is at 1.487022 -1.047594 1.705037 ESP Fit Center 6639 is at 0.397846 -1.113593 1.436413 ESP Fit Center 6640 is at 0.767160 -1.304957 1.436413 ESP Fit Center 6641 is at 1.174409 -1.389584 1.436413 ESP Fit Center 6642 is at 1.589388 -1.361199 1.436413 ESP Fit Center 6643 is at 1.981320 -1.221906 1.436413 ESP Fit Center 6644 is at 0.380652 -1.421153 1.109094 ESP Fit Center 6645 is at 0.763548 -1.586318 1.109094 ESP Fit Center 6646 is at 1.174212 -1.658730 1.109094 ESP Fit Center 6647 is at 1.590507 -1.634483 1.109094 ESP Fit Center 6648 is at 1.989988 -1.514886 1.109094 ESP Fit Center 6649 is at 0.661971 -1.763703 0.735659 ESP Fit Center 6650 is at 1.070044 -1.850442 0.735659 ESP Fit Center 6651 is at 1.487234 -1.850442 0.735659 ESP Fit Center 6652 is at 1.895307 -1.763703 0.735659 ESP Fit Center 6653 is at 2.276429 -1.594017 0.735659 ESP Fit Center 6654 is at 0.865341 -1.943584 0.330458 ESP Fit Center 6655 is at 1.278639 -1.984290 0.330458 ESP Fit Center 6656 is at 1.691937 -1.943584 0.330458 ESP Fit Center 6657 is at 2.089352 -1.823029 0.330458 ESP Fit Center 6658 is at 2.455612 -1.627259 0.330458 ESP Fit Center 6659 is at 1.381416 -2.023347 -0.090937 ESP Fit Center 6660 is at 1.787878 -1.964907 -0.090937 ESP Fit Center 6661 is at 2.175935 -1.830599 -0.090937 ESP Fit Center 6662 is at 2.531562 -1.625278 -0.090937 ESP Fit Center 6663 is at 1.278639 -1.984290 -0.512332 ESP Fit Center 6664 is at 1.691937 -1.943584 -0.512332 ESP Fit Center 6665 is at 2.089352 -1.823029 -0.512332 ESP Fit Center 6666 is at 2.455612 -1.627259 -0.512332 ESP Fit Center 6667 is at 1.487234 -1.850442 -0.917534 ESP Fit Center 6668 is at 1.895307 -1.763703 -0.917534 ESP Fit Center 6669 is at 2.276429 -1.594017 -0.917534 ESP Fit Center 6670 is at 2.613943 -1.348799 -0.917534 ESP Fit Center 6671 is at 1.590507 -1.634483 -1.290969 ESP Fit Center 6672 is at 1.989988 -1.514886 -1.290969 ESP Fit Center 6673 is at 2.351121 -1.306387 -1.290969 ESP Fit Center 6674 is at 1.589388 -1.361199 -1.618288 ESP Fit Center 6675 is at 1.981320 -1.221906 -1.618288 ESP Fit Center 6676 is at 1.706464 -1.058241 -2.074004 ESP Fit Center 6677 is at 2.072724 -0.862471 -2.074004 ESP Fit Center 6678 is at 1.512419 -0.998915 -2.479205 ESP Fit Center 6679 is at 1.893541 -0.829228 -2.479205 ESP Fit Center 6680 is at 2.231054 -0.584010 -2.479205 ESP Fit Center 6681 is at 2.510209 -0.273978 -2.479205 ESP Fit Center 6682 is at 1.207619 2.667684 -2.852640 ESP Fit Center 6683 is at 0.791324 2.691930 -2.852640 ESP Fit Center 6684 is at 0.380660 2.619519 -2.852640 ESP Fit Center 6685 is at -0.002236 2.454354 -2.852640 ESP Fit Center 6686 is at -0.336722 2.205339 -2.852640 ESP Fit Center 6687 is at -0.604764 1.885898 -2.852640 ESP Fit Center 6688 is at -0.791913 1.513254 -2.852640 ESP Fit Center 6689 is at 1.207619 -0.869695 -2.852640 ESP Fit Center 6690 is at 1.607100 -0.750098 -2.852640 ESP Fit Center 6691 is at 1.968232 -0.541598 -2.852640 ESP Fit Center 6692 is at 2.271547 -0.255436 -2.852640 ESP Fit Center 6693 is at 2.500692 0.092963 -2.852640 ESP Fit Center 6694 is at 1.598432 2.255106 -3.179959 ESP Fit Center 6695 is at 1.206500 2.394399 -3.179959 ESP Fit Center 6696 is at 0.791521 2.422784 -3.179959 ESP Fit Center 6697 is at 0.384272 2.338157 -3.179959 ESP Fit Center 6698 is at 0.014958 2.146794 -3.179959 ESP Fit Center 6699 is at -0.289032 1.862887 -3.179959 ESP Fit Center 6700 is at -0.505152 1.507493 -3.179959 ESP Fit Center 6701 is at -0.617374 1.106969 -3.179959 ESP Fit Center 6702 is at 0.791521 -0.624796 -3.179959 ESP Fit Center 6703 is at 1.206500 -0.596410 -3.179959 ESP Fit Center 6704 is at 1.598432 -0.457118 -3.179959 ESP Fit Center 6705 is at 1.938249 -0.217248 -3.179959 ESP Fit Center 6706 is at 2.200749 0.105407 -3.179959 ESP Fit Center 6707 is at 2.366463 0.486920 -3.179959 ESP Fit Center 6708 is at 2.095783 0.898994 -3.448583 ESP Fit Center 6709 is at 2.023412 1.309429 -3.448583 ESP Fit Center 6710 is at 1.815028 1.670360 -3.448583 ESP Fit Center 6711 is at 1.495767 1.938252 -3.448583 ESP Fit Center 6712 is at 1.104134 2.080795 -3.448583 ESP Fit Center 6713 is at 0.687368 2.080795 -3.448583 ESP Fit Center 6714 is at 0.295735 1.938252 -3.448583 ESP Fit Center 6715 is at -0.023527 1.670360 -3.448583 ESP Fit Center 6716 is at -0.231910 1.309429 -3.448583 ESP Fit Center 6717 is at -0.304281 0.898994 -3.448583 ESP Fit Center 6718 is at -0.231910 0.488559 -3.448583 ESP Fit Center 6719 is at -0.023527 0.127629 -3.448583 ESP Fit Center 6720 is at 0.295735 -0.140264 -3.448583 ESP Fit Center 6721 is at 0.687368 -0.282806 -3.448583 ESP Fit Center 6722 is at 1.104134 -0.282806 -3.448583 ESP Fit Center 6723 is at 1.495767 -0.140264 -3.448583 ESP Fit Center 6724 is at 1.815028 0.127629 -3.448583 ESP Fit Center 6725 is at 2.023412 0.488559 -3.448583 ESP Fit Center 6726 is at 1.722347 0.898994 -3.648189 ESP Fit Center 6727 is at 1.611604 1.312292 -3.648189 ESP Fit Center 6728 is at 1.309049 1.614848 -3.648189 ESP Fit Center 6729 is at 0.895751 1.725591 -3.648189 ESP Fit Center 6730 is at 0.482453 1.614848 -3.648189 ESP Fit Center 6731 is at 0.179898 1.312292 -3.648189 ESP Fit Center 6732 is at 0.069155 0.898994 -3.648189 ESP Fit Center 6733 is at 0.179898 0.485696 -3.648189 ESP Fit Center 6734 is at 0.482453 0.183141 -3.648189 ESP Fit Center 6735 is at 0.895751 0.072398 -3.648189 ESP Fit Center 6736 is at 1.309049 0.183141 -3.648189 ESP Fit Center 6737 is at 1.611604 0.485696 -3.648189 ESP Fit Center 6738 is at 1.317146 0.898994 -3.771105 ESP Fit Center 6739 is at 1.106448 1.263933 -3.771105 ESP Fit Center 6740 is at 0.685053 1.263933 -3.771105 ESP Fit Center 6741 is at 0.474356 0.898994 -3.771105 ESP Fit Center 6742 is at 0.685053 0.534055 -3.771105 ESP Fit Center 6743 is at 1.106448 0.534055 -3.771105 ESP Fit Center 6744 is at 0.895751 0.898994 -3.812609 ESP Fit Center 6745 is at 0.792851 4.601730 0.865929 ESP Fit Center 6746 is at 0.423537 4.410367 0.865929 ESP Fit Center 6747 is at 1.616198 4.931257 0.538610 ESP Fit Center 6748 is at 1.199903 4.955503 0.538610 ESP Fit Center 6749 is at 0.789239 4.883092 0.538610 ESP Fit Center 6750 is at 0.406343 4.717927 0.538610 ESP Fit Center 6751 is at 0.071858 4.468912 0.538610 ESP Fit Center 6752 is at 2.302120 4.890790 0.165175 ESP Fit Center 6753 is at 1.920998 5.060477 0.165175 ESP Fit Center 6754 is at 1.512925 5.147215 0.165175 ESP Fit Center 6755 is at 1.095735 5.147215 0.165175 ESP Fit Center 6756 is at 0.687662 5.060477 0.165175 ESP Fit Center 6757 is at 0.306540 4.890790 0.165175 ESP Fit Center 6758 is at -0.030974 4.645572 0.165175 ESP Fit Center 6759 is at -0.310128 4.335540 0.165175 ESP Fit Center 6760 is at 2.481303 4.924033 -0.240026 ESP Fit Center 6761 is at 2.115043 5.119803 -0.240026 ESP Fit Center 6762 is at 1.717628 5.240357 -0.240026 ESP Fit Center 6763 is at 1.304330 5.281064 -0.240026 ESP Fit Center 6764 is at 0.891032 5.240357 -0.240026 ESP Fit Center 6765 is at 0.493617 5.119803 -0.240026 ESP Fit Center 6766 is at 0.127357 4.924033 -0.240026 ESP Fit Center 6767 is at -0.193673 4.660571 -0.240026 ESP Fit Center 6768 is at -0.457135 4.339541 -0.240026 ESP Fit Center 6769 is at 2.557253 4.922052 -0.661421 ESP Fit Center 6770 is at 2.201626 5.127373 -0.661421 ESP Fit Center 6771 is at 1.813569 5.261681 -0.661421 ESP Fit Center 6772 is at 1.407107 5.320121 -0.661421 ESP Fit Center 6773 is at 0.996930 5.300582 -0.661421 ESP Fit Center 6774 is at 0.597863 5.203769 -0.661421 ESP Fit Center 6775 is at 0.224330 5.033182 -0.661421 ESP Fit Center 6776 is at -0.110169 4.794987 -0.661421 ESP Fit Center 6777 is at -0.393545 4.497791 -0.661421 ESP Fit Center 6778 is at -0.615555 4.152337 -0.661421 ESP Fit Center 6779 is at 2.481303 4.924033 -1.082817 ESP Fit Center 6780 is at 2.115043 5.119803 -1.082817 ESP Fit Center 6781 is at 1.717628 5.240357 -1.082817 ESP Fit Center 6782 is at 1.304330 5.281064 -1.082817 ESP Fit Center 6783 is at 0.891032 5.240357 -1.082817 ESP Fit Center 6784 is at 0.493617 5.119803 -1.082817 ESP Fit Center 6785 is at 0.127357 4.924033 -1.082817 ESP Fit Center 6786 is at -0.193673 4.660571 -1.082817 ESP Fit Center 6787 is at -0.457135 4.339541 -1.082817 ESP Fit Center 6788 is at -0.652905 3.973281 -1.082817 ESP Fit Center 6789 is at 2.639633 4.645572 -1.488018 ESP Fit Center 6790 is at 2.302120 4.890790 -1.488018 ESP Fit Center 6791 is at 1.920998 5.060477 -1.488018 ESP Fit Center 6792 is at 1.512925 5.147215 -1.488018 ESP Fit Center 6793 is at 1.095735 5.147215 -1.488018 ESP Fit Center 6794 is at 0.687662 5.060477 -1.488018 ESP Fit Center 6795 is at 0.306540 4.890790 -1.488018 ESP Fit Center 6796 is at -0.030974 4.645572 -1.488018 ESP Fit Center 6797 is at -0.310128 4.335540 -1.488018 ESP Fit Center 6798 is at -0.518723 3.974243 -1.488018 ESP Fit Center 6799 is at -0.647642 3.577472 -1.488018 ESP Fit Center 6800 is at 2.376811 4.603160 -1.861453 ESP Fit Center 6801 is at 2.015679 4.811660 -1.861453 ESP Fit Center 6802 is at 1.616198 4.931257 -1.861453 ESP Fit Center 6803 is at 1.199903 4.955503 -1.861453 ESP Fit Center 6804 is at 0.789239 4.883092 -1.861453 ESP Fit Center 6805 is at 0.406343 4.717927 -1.861453 ESP Fit Center 6806 is at 0.071858 4.468912 -1.861453 ESP Fit Center 6807 is at -0.196185 4.149472 -1.861453 ESP Fit Center 6808 is at -0.383334 3.776827 -1.861453 ESP Fit Center 6809 is at -0.479501 3.371067 -1.861453 ESP Fit Center 6810 is at 2.346828 4.278810 -2.188772 ESP Fit Center 6811 is at 2.007011 4.518680 -2.188772 ESP Fit Center 6812 is at 1.615079 4.657972 -2.188772 ESP Fit Center 6813 is at 1.200100 4.686358 -2.188772 ESP Fit Center 6814 is at 0.792851 4.601730 -2.188772 ESP Fit Center 6815 is at 0.423537 4.410367 -2.188772 ESP Fit Center 6816 is at 0.119547 4.126460 -2.188772 ESP Fit Center 6817 is at -0.096573 3.771066 -2.188772 ESP Fit Center 6818 is at -0.208795 3.370542 -2.188772 ESP Fit Center 6819 is at 2.223608 3.933933 -2.457396 ESP Fit Center 6820 is at 1.904346 4.201826 -2.457396 ESP Fit Center 6821 is at 1.512713 4.344368 -2.457396 ESP Fit Center 6822 is at 1.095947 4.344368 -2.457396 ESP Fit Center 6823 is at 0.704314 4.201826 -2.457396 ESP Fit Center 6824 is at 0.385052 3.933933 -2.457396 ESP Fit Center 6825 is at 0.176669 3.573003 -2.457396 ESP Fit Center 6826 is at 0.104298 3.162568 -2.457396 ESP Fit Center 6827 is at 2.020183 3.575866 -2.657001 ESP Fit Center 6828 is at 1.717628 3.878421 -2.657001 ESP Fit Center 6829 is at 1.304330 3.989164 -2.657001 ESP Fit Center 6830 is at 0.891032 3.878421 -2.657001 ESP Fit Center 6831 is at 0.588477 3.575866 -2.657001 ESP Fit Center 6832 is at 0.477734 3.162568 -2.657001 ESP Fit Center 6833 is at 1.725725 3.162568 -2.779918 ESP Fit Center 6834 is at 1.515028 3.527506 -2.779918 ESP Fit Center 6835 is at 1.093632 3.527506 -2.779918 ESP Fit Center 6836 is at 0.882935 3.162568 -2.779918 ESP Fit Center 6837 is at 1.093632 2.797629 -2.779918 ESP Fit Center 6838 is at 1.304330 3.162568 -2.821421 ESP Fit Center 6839 is at 1.709271 2.405397 3.072925 ESP Fit Center 6840 is at 2.130666 2.405397 3.031421 ESP Fit Center 6841 is at 1.919968 2.770336 3.031421 ESP Fit Center 6842 is at 1.498573 2.770336 3.031421 ESP Fit Center 6843 is at 1.287876 2.405397 3.031421 ESP Fit Center 6844 is at 1.498573 2.040459 3.031421 ESP Fit Center 6845 is at 1.919968 2.040459 3.031421 ESP Fit Center 6846 is at 2.535867 2.405397 2.908504 ESP Fit Center 6847 is at 2.425124 2.818696 2.908504 ESP Fit Center 6848 is at 2.122569 3.121251 2.908504 ESP Fit Center 6849 is at 1.709271 3.231994 2.908504 ESP Fit Center 6850 is at 1.295973 3.121251 2.908504 ESP Fit Center 6851 is at 0.993418 2.818696 2.908504 ESP Fit Center 6852 is at 0.882675 2.405397 2.908504 ESP Fit Center 6853 is at 0.993418 1.992099 2.908504 ESP Fit Center 6854 is at 1.295973 1.689544 2.908504 ESP Fit Center 6855 is at 1.709271 1.578801 2.908504 ESP Fit Center 6856 is at 2.122569 1.689544 2.908504 ESP Fit Center 6857 is at 2.425124 1.992099 2.908504 ESP Fit Center 6858 is at 2.909303 2.405397 2.708899 ESP Fit Center 6859 is at 2.836932 2.815832 2.708899 ESP Fit Center 6860 is at 2.628548 3.176763 2.708899 ESP Fit Center 6861 is at 2.309287 3.444655 2.708899 ESP Fit Center 6862 is at 1.917654 3.587198 2.708899 ESP Fit Center 6863 is at 1.500888 3.587198 2.708899 ESP Fit Center 6864 is at 1.109255 3.444655 2.708899 ESP Fit Center 6865 is at 0.789993 3.176763 2.708899 ESP Fit Center 6866 is at 0.581610 2.815832 2.708899 ESP Fit Center 6867 is at 0.509239 2.405397 2.708899 ESP Fit Center 6868 is at 0.581610 1.994962 2.708899 ESP Fit Center 6869 is at 0.789993 1.634032 2.708899 ESP Fit Center 6870 is at 1.109255 1.366139 2.708899 ESP Fit Center 6871 is at 1.500888 1.223597 2.708899 ESP Fit Center 6872 is at 1.917654 1.223597 2.708899 ESP Fit Center 6873 is at 2.309287 1.366139 2.708899 ESP Fit Center 6874 is at 2.628548 1.634032 2.708899 ESP Fit Center 6875 is at 2.836932 1.994962 2.708899 ESP Fit Center 6876 is at 3.236621 2.405397 2.440275 ESP Fit Center 6877 is at 3.179983 2.817472 2.440275 ESP Fit Center 6878 is at 3.014269 3.198984 2.440275 ESP Fit Center 6879 is at 2.751769 3.521640 2.440275 ESP Fit Center 6880 is at 2.411951 3.761509 2.440275 ESP Fit Center 6881 is at 2.020020 3.900802 2.440275 ESP Fit Center 6882 is at 1.605041 3.929187 2.440275 ESP Fit Center 6883 is at 1.197792 3.844560 2.440275 ESP Fit Center 6884 is at 0.828478 3.653197 2.440275 ESP Fit Center 6885 is at 0.524488 3.369290 2.440275 ESP Fit Center 6886 is at 0.308368 3.013896 2.440275 ESP Fit Center 6887 is at 0.196146 2.613372 2.440275 ESP Fit Center 6888 is at 0.196146 2.197423 2.440275 ESP Fit Center 6889 is at 0.308368 1.796899 2.440275 ESP Fit Center 6890 is at 0.524488 1.441505 2.440275 ESP Fit Center 6891 is at 0.828478 1.157598 2.440275 ESP Fit Center 6892 is at 1.197792 0.966235 2.440275 ESP Fit Center 6893 is at 1.605041 0.881607 2.440275 ESP Fit Center 6894 is at 2.020020 0.909993 2.440275 ESP Fit Center 6895 is at 3.179983 1.993323 2.440275 ESP Fit Center 6896 is at 3.456834 2.819578 2.112956 ESP Fit Center 6897 is at 3.314212 3.211429 2.112956 ESP Fit Center 6898 is at 3.085067 3.559827 2.112956 ESP Fit Center 6899 is at 2.781752 3.845990 2.112956 ESP Fit Center 6900 is at 2.420620 4.054490 2.112956 ESP Fit Center 6901 is at 2.021139 4.174087 2.112956 ESP Fit Center 6902 is at 1.604844 4.198333 2.112956 ESP Fit Center 6903 is at 1.194180 4.125922 2.112956 ESP Fit Center 6904 is at 0.811284 3.960757 2.112956 ESP Fit Center 6905 is at 0.476798 3.711742 2.112956 ESP Fit Center 6906 is at 0.208756 3.392301 2.112956 ESP Fit Center 6907 is at 1.194180 0.684873 2.112956 ESP Fit Center 6908 is at 1.604844 0.612462 2.112956 ESP Fit Center 6909 is at 3.323729 3.578370 1.739521 ESP Fit Center 6910 is at 3.044574 3.888402 1.739521 ESP Fit Center 6911 is at 2.707061 4.133620 1.739521 ESP Fit Center 6912 is at 2.325939 4.303307 1.739521 ESP Fit Center 6913 is at 1.917866 4.390045 1.739521 ESP Fit Center 6914 is at 1.500676 4.390045 1.739521 ESP Fit Center 6915 is at 1.092603 4.303307 1.739521 ESP Fit Center 6916 is at 0.711481 4.133620 1.739521 ESP Fit Center 6917 is at 0.373967 3.888402 1.739521 ESP Fit Center 6918 is at 0.094813 3.578370 1.739521 ESP Fit Center 6919 is at 2.122569 4.483187 1.334320 ESP Fit Center 6920 is at 1.709271 4.523894 1.334320 ESP Fit Center 6921 is at 1.295973 4.483187 1.334320 ESP Fit Center 6922 is at 0.898557 4.362633 1.334320 ESP Fit Center 6923 is at 0.532297 4.166863 1.334320 ESP Fit Center 6924 is at 5.065495 2.794527 -2.562661 ESP Fit Center 6925 is at 4.856900 3.155824 -2.562661 ESP Fit Center 6926 is at 4.577746 3.465856 -2.562661 ESP Fit Center 6927 is at 4.240232 3.711074 -2.562661 ESP Fit Center 6928 is at 3.859110 3.880760 -2.562661 ESP Fit Center 6929 is at 3.033847 -0.001797 -2.562661 ESP Fit Center 6930 is at 3.451037 -0.001797 -2.562661 ESP Fit Center 6931 is at 4.990006 2.397031 -2.936096 ESP Fit Center 6932 is at 4.847383 2.788883 -2.936096 ESP Fit Center 6933 is at 4.618238 3.137281 -2.936096 ESP Fit Center 6934 is at 4.314924 3.423444 -2.936096 ESP Fit Center 6935 is at 3.953791 3.631944 -2.936096 ESP Fit Center 6936 is at 3.554310 3.751541 -2.936096 ESP Fit Center 6937 is at 3.138015 3.775787 -2.936096 ESP Fit Center 6938 is at 2.727351 3.703376 -2.936096 ESP Fit Center 6939 is at 2.344455 3.538211 -2.936096 ESP Fit Center 6940 is at 2.009970 3.289196 -2.936096 ESP Fit Center 6941 is at 1.741927 2.969755 -2.936096 ESP Fit Center 6942 is at 1.554778 2.597111 -2.936096 ESP Fit Center 6943 is at 2.727351 0.262327 -2.936096 ESP Fit Center 6944 is at 3.138015 0.189915 -2.936096 ESP Fit Center 6945 is at 3.554310 0.214162 -2.936096 ESP Fit Center 6946 is at 3.953791 0.333759 -2.936096 ESP Fit Center 6947 is at 4.769793 1.982851 -3.263415 ESP Fit Center 6948 is at 4.713154 2.394925 -3.263415 ESP Fit Center 6949 is at 4.547440 2.776438 -3.263415 ESP Fit Center 6950 is at 4.284940 3.099094 -3.263415 ESP Fit Center 6951 is at 3.945123 3.338963 -3.263415 ESP Fit Center 6952 is at 3.553191 3.478256 -3.263415 ESP Fit Center 6953 is at 3.138212 3.506641 -3.263415 ESP Fit Center 6954 is at 2.730963 3.422014 -3.263415 ESP Fit Center 6955 is at 2.361649 3.230651 -3.263415 ESP Fit Center 6956 is at 2.057659 2.946744 -3.263415 ESP Fit Center 6957 is at 1.841539 2.591349 -3.263415 ESP Fit Center 6958 is at 1.729317 2.190825 -3.263415 ESP Fit Center 6959 is at 2.361649 0.735052 -3.263415 ESP Fit Center 6960 is at 2.730963 0.543688 -3.263415 ESP Fit Center 6961 is at 3.138212 0.459061 -3.263415 ESP Fit Center 6962 is at 3.553191 0.487446 -3.263415 ESP Fit Center 6963 is at 3.945123 0.626739 -3.263415 ESP Fit Center 6964 is at 4.284940 0.866608 -3.263415 ESP Fit Center 6965 is at 4.547440 1.189264 -3.263415 ESP Fit Center 6966 is at 4.713154 1.570777 -3.263415 ESP Fit Center 6967 is at 4.442474 1.982851 -3.532039 ESP Fit Center 6968 is at 4.370103 2.393286 -3.532039 ESP Fit Center 6969 is at 4.161720 2.754217 -3.532039 ESP Fit Center 6970 is at 3.842458 3.022109 -3.532039 ESP Fit Center 6971 is at 3.450825 3.164652 -3.532039 ESP Fit Center 6972 is at 3.034059 3.164652 -3.532039 ESP Fit Center 6973 is at 2.642426 3.022109 -3.532039 ESP Fit Center 6974 is at 2.323164 2.754217 -3.532039 ESP Fit Center 6975 is at 2.114781 2.393286 -3.532039 ESP Fit Center 6976 is at 2.042410 1.982851 -3.532039 ESP Fit Center 6977 is at 2.114781 1.572416 -3.532039 ESP Fit Center 6978 is at 2.323164 1.211486 -3.532039 ESP Fit Center 6979 is at 2.642426 0.943593 -3.532039 ESP Fit Center 6980 is at 3.034059 0.801051 -3.532039 ESP Fit Center 6981 is at 3.450825 0.801051 -3.532039 ESP Fit Center 6982 is at 3.842458 0.943593 -3.532039 ESP Fit Center 6983 is at 4.161720 1.211486 -3.532039 ESP Fit Center 6984 is at 4.370103 1.572416 -3.532039 ESP Fit Center 6985 is at 4.069038 1.982851 -3.731644 ESP Fit Center 6986 is at 3.958295 2.396149 -3.731644 ESP Fit Center 6987 is at 3.655740 2.698704 -3.731644 ESP Fit Center 6988 is at 3.242442 2.809447 -3.731644 ESP Fit Center 6989 is at 2.829144 2.698704 -3.731644 ESP Fit Center 6990 is at 2.526589 2.396149 -3.731644 ESP Fit Center 6991 is at 2.415846 1.982851 -3.731644 ESP Fit Center 6992 is at 2.526589 1.569553 -3.731644 ESP Fit Center 6993 is at 2.829144 1.266998 -3.731644 ESP Fit Center 6994 is at 3.242442 1.156255 -3.731644 ESP Fit Center 6995 is at 3.655740 1.266998 -3.731644 ESP Fit Center 6996 is at 3.958295 1.569553 -3.731644 ESP Fit Center 6997 is at 3.663837 1.982851 -3.854561 ESP Fit Center 6998 is at 3.453140 2.347790 -3.854561 ESP Fit Center 6999 is at 3.031745 2.347790 -3.854561 ESP Fit Center 7000 is at 2.821047 1.982851 -3.854561 ESP Fit Center 7001 is at 3.031745 1.617912 -3.854561 ESP Fit Center 7002 is at 3.453140 1.617912 -3.854561 ESP Fit Center 7003 is at 3.242442 1.982851 -3.896064 ESP Fit Center 7004 is at 4.197067 2.997812 1.730953 ESP Fit Center 7005 is at 3.986370 3.362751 1.730953 ESP Fit Center 7006 is at 3.564974 3.362751 1.730953 ESP Fit Center 7007 is at 4.602268 2.997812 1.608036 ESP Fit Center 7008 is at 4.491525 3.411111 1.608036 ESP Fit Center 7009 is at 4.188970 3.713666 1.608036 ESP Fit Center 7010 is at 3.775672 3.824409 1.608036 ESP Fit Center 7011 is at 3.362374 3.713666 1.608036 ESP Fit Center 7012 is at 4.975704 2.997812 1.408431 ESP Fit Center 7013 is at 4.903333 3.408248 1.408431 ESP Fit Center 7014 is at 4.694950 3.769178 1.408431 ESP Fit Center 7015 is at 4.375688 4.037070 1.408431 ESP Fit Center 7016 is at 3.984055 4.179613 1.408431 ESP Fit Center 7017 is at 3.567289 4.179613 1.408431 ESP Fit Center 7018 is at 3.175656 4.037070 1.408431 ESP Fit Center 7019 is at 5.303023 2.997812 1.139807 ESP Fit Center 7020 is at 5.246384 3.409887 1.139807 ESP Fit Center 7021 is at 5.080670 3.791399 1.139807 ESP Fit Center 7022 is at 4.818170 4.114055 1.139807 ESP Fit Center 7023 is at 4.478353 4.353925 1.139807 ESP Fit Center 7024 is at 4.086421 4.493217 1.139807 ESP Fit Center 7025 is at 3.671442 4.521603 1.139807 ESP Fit Center 7026 is at 3.264193 4.436975 1.139807 ESP Fit Center 7027 is at 5.571646 2.997812 0.812488 ESP Fit Center 7028 is at 5.523236 3.411993 0.812488 ESP Fit Center 7029 is at 5.380613 3.803844 0.812488 ESP Fit Center 7030 is at 5.151468 4.152243 0.812488 ESP Fit Center 7031 is at 4.848154 4.438405 0.812488 ESP Fit Center 7032 is at 4.487021 4.646905 0.812488 ESP Fit Center 7033 is at 4.087540 4.766502 0.812488 ESP Fit Center 7034 is at 3.671245 4.790748 0.812488 ESP Fit Center 7035 is at 3.260581 4.718337 0.812488 ESP Fit Center 7036 is at 2.877685 4.553172 0.812488 ESP Fit Center 7037 is at 5.727644 3.412717 0.439053 ESP Fit Center 7038 is at 5.598725 3.809488 0.439053 ESP Fit Center 7039 is at 5.390130 4.170785 0.439053 ESP Fit Center 7040 is at 5.110976 4.480817 0.439053 ESP Fit Center 7041 is at 4.773462 4.726035 0.439053 ESP Fit Center 7042 is at 4.392340 4.895722 0.439053 ESP Fit Center 7043 is at 3.984267 4.982460 0.439053 ESP Fit Center 7044 is at 3.567077 4.982460 0.439053 ESP Fit Center 7045 is at 3.159004 4.895722 0.439053 ESP Fit Center 7046 is at 2.777882 4.726035 0.439053 ESP Fit Center 7047 is at 5.853462 3.411111 0.033852 ESP Fit Center 7048 is at 5.732907 3.808526 0.033852 ESP Fit Center 7049 is at 5.537137 4.174786 0.033852 ESP Fit Center 7050 is at 5.273675 4.495816 0.033852 ESP Fit Center 7051 is at 4.952645 4.759278 0.033852 ESP Fit Center 7052 is at 4.586385 4.955048 0.033852 ESP Fit Center 7053 is at 4.188970 5.075602 0.033852 ESP Fit Center 7054 is at 3.775672 5.116309 0.033852 ESP Fit Center 7055 is at 3.362374 5.075602 0.033852 ESP Fit Center 7056 is at 2.964959 4.955048 0.033852 ESP Fit Center 7057 is at 5.896638 3.406595 -0.387543 ESP Fit Center 7058 is at 5.780947 3.800603 -0.387543 ESP Fit Center 7059 is at 5.592780 4.165597 -0.387543 ESP Fit Center 7060 is at 5.338938 4.488383 -0.387543 ESP Fit Center 7061 is at 5.028595 4.757297 -0.387543 ESP Fit Center 7062 is at 4.672968 4.962618 -0.387543 ESP Fit Center 7063 is at 4.284911 5.096925 -0.387543 ESP Fit Center 7064 is at 3.878449 5.155366 -0.387543 ESP Fit Center 7065 is at 3.468272 5.135827 -0.387543 ESP Fit Center 7066 is at 3.069205 5.039014 -0.387543 ESP Fit Center 7067 is at 2.695672 4.868427 -0.387543 ESP Fit Center 7068 is at 5.853462 3.411111 -0.808938 ESP Fit Center 7069 is at 5.732907 3.808526 -0.808938 ESP Fit Center 7070 is at 5.537137 4.174786 -0.808938 ESP Fit Center 7071 is at 5.273675 4.495816 -0.808938 ESP Fit Center 7072 is at 4.952645 4.759278 -0.808938 ESP Fit Center 7073 is at 4.586385 4.955048 -0.808938 ESP Fit Center 7074 is at 4.188970 5.075602 -0.808938 ESP Fit Center 7075 is at 3.775672 5.116309 -0.808938 ESP Fit Center 7076 is at 3.362374 5.075602 -0.808938 ESP Fit Center 7077 is at 2.964959 4.955048 -0.808938 ESP Fit Center 7078 is at 5.727644 3.412717 -1.214140 ESP Fit Center 7079 is at 5.598725 3.809488 -1.214140 ESP Fit Center 7080 is at 5.390130 4.170785 -1.214140 ESP Fit Center 7081 is at 5.110976 4.480817 -1.214140 ESP Fit Center 7082 is at 4.773462 4.726035 -1.214140 ESP Fit Center 7083 is at 4.392340 4.895722 -1.214140 ESP Fit Center 7084 is at 3.984267 4.982460 -1.214140 ESP Fit Center 7085 is at 3.567077 4.982460 -1.214140 ESP Fit Center 7086 is at 3.159004 4.895722 -1.214140 ESP Fit Center 7087 is at 2.777882 4.726035 -1.214140 ESP Fit Center 7088 is at 5.523236 3.411993 -1.587575 ESP Fit Center 7089 is at 5.380613 3.803844 -1.587575 ESP Fit Center 7090 is at 5.151468 4.152243 -1.587575 ESP Fit Center 7091 is at 4.848154 4.438405 -1.587575 ESP Fit Center 7092 is at 4.487021 4.646905 -1.587575 ESP Fit Center 7093 is at 4.087540 4.766502 -1.587575 ESP Fit Center 7094 is at 3.671245 4.790748 -1.587575 ESP Fit Center 7095 is at 3.260581 4.718337 -1.587575 ESP Fit Center 7096 is at 5.246384 3.409887 -1.914894 ESP Fit Center 7097 is at 5.080670 3.791399 -1.914894 ESP Fit Center 7098 is at 4.818170 4.114055 -1.914894 ESP Fit Center 7099 is at 4.478353 4.353925 -1.914894 ESP Fit Center 7100 is at 4.086421 4.493217 -1.914894 ESP Fit Center 7101 is at 3.671442 4.521603 -1.914894 ESP Fit Center 7102 is at 4.694950 3.769178 -2.183518 ESP Fit Center 7103 is at 4.375688 4.037070 -2.183518 ESP Fit Center 7104 is at 3.984055 4.179613 -2.183518 ESP Fit Center 7105 is at 3.131920 0.726076 2.865925 ESP Fit Center 7106 is at 2.921222 0.361137 2.865925 ESP Fit Center 7107 is at 3.342617 1.187733 2.743009 ESP Fit Center 7108 is at 2.929319 1.076990 2.743009 ESP Fit Center 7109 is at 2.626764 0.774435 2.743009 ESP Fit Center 7110 is at 2.516021 0.361137 2.743009 ESP Fit Center 7111 is at 2.626764 -0.052161 2.743009 ESP Fit Center 7112 is at 3.134234 1.542937 2.543404 ESP Fit Center 7113 is at 2.742602 1.400395 2.543404 ESP Fit Center 7114 is at 2.423340 1.132502 2.543404 ESP Fit Center 7115 is at 2.214957 0.771572 2.543404 ESP Fit Center 7116 is at 2.142586 0.361137 2.543404 ESP Fit Center 7117 is at 2.214957 -0.049298 2.543404 ESP Fit Center 7118 is at 2.423340 -0.410229 2.543404 ESP Fit Center 7119 is at 1.829493 0.569111 2.274780 ESP Fit Center 7120 is at 1.829493 0.153163 2.274780 ESP Fit Center 7121 is at 1.941714 -0.247361 2.274780 ESP Fit Center 7122 is at 2.157834 -0.602756 2.274780 ESP Fit Center 7123 is at 2.461824 -0.886663 2.274780 ESP Fit Center 7124 is at 1.842103 -0.625767 1.947461 ESP Fit Center 7125 is at 2.110145 -0.945208 1.947461 ESP Fit Center 7126 is at 2.444630 -1.194223 1.947461 ESP Fit Center 7127 is at 2.007314 -1.121868 1.574025 ESP Fit Center 7128 is at 2.344828 -1.367086 1.574025 ESP Fit Center 7129 is at 2.165644 -1.400328 1.168824 ESP Fit Center 7130 is at 2.531904 -1.596098 0.326034 ESP Fit Center 7131 is at 7.203980 2.305981 -0.280285 ESP Fit Center 7132 is at 6.924826 2.616013 -0.280285 ESP Fit Center 7133 is at 6.587312 2.861231 -0.280285 ESP Fit Center 7134 is at 6.206190 3.030917 -0.280285 ESP Fit Center 7135 is at 7.546757 1.943722 -0.685486 ESP Fit Center 7136 is at 7.350987 2.309982 -0.685486 ESP Fit Center 7137 is at 7.087525 2.631011 -0.685486 ESP Fit Center 7138 is at 6.766496 2.894473 -0.685486 ESP Fit Center 7139 is at 6.400236 3.090243 -0.685486 ESP Fit Center 7140 is at 6.002820 3.210798 -0.685486 ESP Fit Center 7141 is at 7.710488 1.541791 -1.106882 ESP Fit Center 7142 is at 7.594797 1.935799 -1.106882 ESP Fit Center 7143 is at 7.406630 2.300792 -1.106882 ESP Fit Center 7144 is at 7.152788 2.623579 -1.106882 ESP Fit Center 7145 is at 6.842445 2.892492 -1.106882 ESP Fit Center 7146 is at 6.486819 3.097813 -1.106882 ESP Fit Center 7147 is at 6.098761 3.232121 -1.106882 ESP Fit Center 7148 is at 7.667312 1.546306 -1.528277 ESP Fit Center 7149 is at 7.546757 1.943722 -1.528277 ESP Fit Center 7150 is at 7.350987 2.309982 -1.528277 ESP Fit Center 7151 is at 7.087525 2.631011 -1.528277 ESP Fit Center 7152 is at 6.766496 2.894473 -1.528277 ESP Fit Center 7153 is at 6.400236 3.090243 -1.528277 ESP Fit Center 7154 is at 6.002820 3.210798 -1.528277 ESP Fit Center 7155 is at 7.585102 1.133008 -1.933478 ESP Fit Center 7156 is at 7.541494 1.547913 -1.933478 ESP Fit Center 7157 is at 7.412575 1.944684 -1.933478 ESP Fit Center 7158 is at 7.203980 2.305981 -1.933478 ESP Fit Center 7159 is at 6.924826 2.616013 -1.933478 ESP Fit Center 7160 is at 6.587312 2.861231 -1.933478 ESP Fit Center 7161 is at 6.206190 3.030917 -1.933478 ESP Fit Center 7162 is at 5.798117 3.117656 -1.933478 ESP Fit Center 7163 is at 5.380927 3.117656 -1.933478 ESP Fit Center 7164 is at 7.385496 1.133008 -2.306913 ESP Fit Center 7165 is at 7.337086 1.547188 -2.306913 ESP Fit Center 7166 is at 7.194463 1.939040 -2.306913 ESP Fit Center 7167 is at 6.965318 2.287438 -2.306913 ESP Fit Center 7168 is at 6.662004 2.573601 -2.306913 ESP Fit Center 7169 is at 6.300871 2.782101 -2.306913 ESP Fit Center 7170 is at 5.901390 2.901698 -2.306913 ESP Fit Center 7171 is at 5.485095 2.925944 -2.306913 ESP Fit Center 7172 is at 7.337086 0.718828 -2.306913 ESP Fit Center 7173 is at 7.116873 1.133008 -2.634232 ESP Fit Center 7174 is at 7.060234 1.545082 -2.634232 ESP Fit Center 7175 is at 6.894520 1.926595 -2.634232 ESP Fit Center 7176 is at 6.632020 2.249251 -2.634232 ESP Fit Center 7177 is at 6.292203 2.489120 -2.634232 ESP Fit Center 7178 is at 5.900271 2.628413 -2.634232 ESP Fit Center 7179 is at 5.485292 2.656798 -2.634232 ESP Fit Center 7180 is at 6.894520 0.339421 -2.634232 ESP Fit Center 7181 is at 7.060234 0.720934 -2.634232 ESP Fit Center 7182 is at 6.789554 1.133008 -2.902856 ESP Fit Center 7183 is at 6.717183 1.543443 -2.902856 ESP Fit Center 7184 is at 6.508800 1.904374 -2.902856 ESP Fit Center 7185 is at 6.189538 2.172266 -2.902856 ESP Fit Center 7186 is at 5.797905 2.314809 -2.902856 ESP Fit Center 7187 is at 5.381139 2.314809 -2.902856 ESP Fit Center 7188 is at 5.797905 -0.048792 -2.902856 ESP Fit Center 7189 is at 6.189538 0.093750 -2.902856 ESP Fit Center 7190 is at 6.508800 0.361643 -2.902856 ESP Fit Center 7191 is at 6.717183 0.722573 -2.902856 ESP Fit Center 7192 is at 6.416118 1.133008 -3.102461 ESP Fit Center 7193 is at 6.305375 1.546306 -3.102461 ESP Fit Center 7194 is at 6.002820 1.848861 -3.102461 ESP Fit Center 7195 is at 5.589522 1.959604 -3.102461 ESP Fit Center 7196 is at 5.176224 1.848861 -3.102461 ESP Fit Center 7197 is at 4.873669 1.546306 -3.102461 ESP Fit Center 7198 is at 4.762926 1.133008 -3.102461 ESP Fit Center 7199 is at 4.873669 0.719710 -3.102461 ESP Fit Center 7200 is at 5.176224 0.417155 -3.102461 ESP Fit Center 7201 is at 5.589522 0.306412 -3.102461 ESP Fit Center 7202 is at 6.002820 0.417155 -3.102461 ESP Fit Center 7203 is at 6.305375 0.719710 -3.102461 ESP Fit Center 7204 is at 6.010917 1.133008 -3.225378 ESP Fit Center 7205 is at 5.800220 1.497947 -3.225378 ESP Fit Center 7206 is at 5.378825 1.497947 -3.225378 ESP Fit Center 7207 is at 5.168127 1.133008 -3.225378 ESP Fit Center 7208 is at 5.378825 0.768069 -3.225378 ESP Fit Center 7209 is at 5.800220 0.768069 -3.225378 ESP Fit Center 7210 is at 5.589522 1.133008 -3.266882 ESP Fit Center 7211 is at 7.133701 -0.232422 3.511383 ESP Fit Center 7212 is at 7.548480 -0.232422 3.477013 ESP Fit Center 7213 is at 7.341090 0.126787 3.477013 ESP Fit Center 7214 is at 6.926312 0.126787 3.477013 ESP Fit Center 7215 is at 6.718923 -0.232422 3.477013 ESP Fit Center 7216 is at 6.926312 -0.591630 3.477013 ESP Fit Center 7217 is at 7.341090 -0.591630 3.477013 ESP Fit Center 7218 is at 7.951944 -0.232422 3.374842 ESP Fit Center 7219 is at 7.842320 0.176700 3.374842 ESP Fit Center 7220 is at 7.542823 0.476197 3.374842 ESP Fit Center 7221 is at 7.133701 0.585821 3.374842 ESP Fit Center 7222 is at 6.724580 0.476197 3.374842 ESP Fit Center 7223 is at 7.133701 -1.050664 3.374842 ESP Fit Center 7224 is at 7.542823 -0.941041 3.374842 ESP Fit Center 7225 is at 7.842320 -0.641543 3.374842 ESP Fit Center 7226 is at 8.333089 -0.232422 3.207657 ESP Fit Center 7227 is at 8.260757 0.177793 3.207657 ESP Fit Center 7228 is at 8.052485 0.538530 3.207657 ESP Fit Center 7229 is at 7.733395 0.806278 3.207657 ESP Fit Center 7230 is at 7.341973 0.948744 3.207657 ESP Fit Center 7231 is at 6.925430 0.948744 3.207657 ESP Fit Center 7232 is at 6.534007 0.806278 3.207657 ESP Fit Center 7233 is at 7.341973 -1.413588 3.207657 ESP Fit Center 7234 is at 7.733395 -1.271122 3.207657 ESP Fit Center 7235 is at 8.052485 -1.003373 3.207657 ESP Fit Center 7236 is at 8.260757 -0.642636 3.207657 ESP Fit Center 7237 is at 8.681517 -0.232422 2.980017 ESP Fit Center 7238 is at 8.624120 0.185174 2.980017 ESP Fit Center 7239 is at 8.456185 0.571799 2.980017 ESP Fit Center 7240 is at 8.190168 0.898778 2.980017 ESP Fit Center 7241 is at 7.845797 1.141861 2.980017 ESP Fit Center 7242 is at 7.448614 1.283020 2.980017 ESP Fit Center 7243 is at 7.028075 1.311786 2.980017 ESP Fit Center 7244 is at 6.615369 1.226025 2.980017 ESP Fit Center 7245 is at 7.448614 -1.747864 2.980017 ESP Fit Center 7246 is at 7.845797 -1.606705 2.980017 ESP Fit Center 7247 is at 8.190168 -1.363621 2.980017 ESP Fit Center 7248 is at 8.456185 -1.036642 2.980017 ESP Fit Center 7249 is at 8.624120 -0.650017 2.980017 ESP Fit Center 7250 is at 8.987725 -0.232422 2.698132 ESP Fit Center 7251 is at 8.937750 0.195146 2.698132 ESP Fit Center 7252 is at 8.790518 0.599663 2.698132 ESP Fit Center 7253 is at 8.553966 0.959322 2.698132 ESP Fit Center 7254 is at 8.240848 1.254734 2.698132 ESP Fit Center 7255 is at 7.868043 1.469973 2.698132 ESP Fit Center 7256 is at 7.455649 1.593436 2.698132 ESP Fit Center 7257 is at 7.025899 1.618466 2.698132 ESP Fit Center 7258 is at 6.601961 1.543714 2.698132 ESP Fit Center 7259 is at 7.868043 -1.934817 2.698132 ESP Fit Center 7260 is at 8.240848 -1.719578 2.698132 ESP Fit Center 7261 is at 8.553966 -1.424165 2.698132 ESP Fit Center 7262 is at 8.790518 -1.064506 2.698132 ESP Fit Center 7263 is at 8.937750 -0.659989 2.698132 ESP Fit Center 7264 is at 9.243361 -0.232422 2.369692 ESP Fit Center 7265 is at 9.200176 0.192250 2.369692 ESP Fit Center 7266 is at 9.072389 0.599535 2.369692 ESP Fit Center 7267 is at 8.865233 0.972760 2.369692 ESP Fit Center 7268 is at 8.587187 1.296644 2.369692 ESP Fit Center 7269 is at 8.249635 1.557929 2.369692 ESP Fit Center 7270 is at 7.866397 1.745916 2.369692 ESP Fit Center 7271 is at 7.453162 1.852910 2.369692 ESP Fit Center 7272 is at 7.026849 1.874530 2.369692 ESP Fit Center 7273 is at 6.604910 1.809891 2.369692 ESP Fit Center 7274 is at 7.866397 -2.210759 2.369692 ESP Fit Center 7275 is at 8.249635 -2.022772 2.369692 ESP Fit Center 7276 is at 8.587187 -1.761488 2.369692 ESP Fit Center 7277 is at 8.865233 -1.437603 2.369692 ESP Fit Center 7278 is at 9.072389 -1.064378 2.369692 ESP Fit Center 7279 is at 9.200176 -0.657093 2.369692 ESP Fit Center 7280 is at 9.441450 -0.232422 2.003655 ESP Fit Center 7281 is at 9.402156 0.191626 2.003655 ESP Fit Center 7282 is at 9.285613 0.601233 2.003655 ESP Fit Center 7283 is at 9.095789 0.982452 2.003655 ESP Fit Center 7284 is at 8.839148 1.322299 2.003655 ESP Fit Center 7285 is at 8.524431 1.609202 2.003655 ESP Fit Center 7286 is at 8.162353 1.833390 2.003655 ESP Fit Center 7287 is at 7.765247 1.987230 2.003655 ESP Fit Center 7288 is at 7.346633 2.065483 2.003655 ESP Fit Center 7289 is at 6.920769 2.065483 2.003655 ESP Fit Center 7290 is at 6.502156 1.987230 2.003655 ESP Fit Center 7291 is at 8.162353 -2.298234 2.003655 ESP Fit Center 7292 is at 8.524431 -2.074045 2.003655 ESP Fit Center 7293 is at 8.839148 -1.787142 2.003655 ESP Fit Center 7294 is at 9.095789 -1.447295 2.003655 ESP Fit Center 7295 is at 9.285613 -1.066077 2.003655 ESP Fit Center 7296 is at 9.402156 -0.656469 2.003655 ESP Fit Center 7297 is at 9.576590 -0.232422 1.610006 ESP Fit Center 7298 is at 9.539477 0.191781 1.610006 ESP Fit Center 7299 is at 9.429266 0.603095 1.610006 ESP Fit Center 7300 is at 9.249305 0.989023 1.610006 ESP Fit Center 7301 is at 9.005063 1.337837 1.610006 ESP Fit Center 7302 is at 8.703960 1.638940 1.610006 ESP Fit Center 7303 is at 8.355146 1.883182 1.610006 ESP Fit Center 7304 is at 7.969218 2.063143 1.610006 ESP Fit Center 7305 is at 7.557904 2.173354 1.610006 ESP Fit Center 7306 is at 7.133701 2.210467 1.610006 ESP Fit Center 7307 is at 6.709498 2.173354 1.610006 ESP Fit Center 7308 is at 8.355146 -2.348025 1.610006 ESP Fit Center 7309 is at 8.703960 -2.103783 1.610006 ESP Fit Center 7310 is at 9.005063 -1.802680 1.610006 ESP Fit Center 7311 is at 9.249305 -1.453866 1.610006 ESP Fit Center 7312 is at 9.429266 -1.067939 1.610006 ESP Fit Center 7313 is at 9.539477 -0.656625 1.610006 ESP Fit Center 7314 is at 9.645094 -0.232422 1.199483 ESP Fit Center 7315 is at 9.608970 0.192006 1.199483 ESP Fit Center 7316 is at 9.501637 0.604223 1.199483 ESP Fit Center 7317 is at 9.326183 0.992372 1.199483 ESP Fit Center 7318 is at 9.087655 1.345286 1.199483 ESP Fit Center 7319 is at 8.792915 1.652811 1.199483 ESP Fit Center 7320 is at 8.450443 1.906103 1.199483 ESP Fit Center 7321 is at 8.070090 2.097872 1.199483 ESP Fit Center 7322 is at 7.662800 2.222604 1.199483 ESP Fit Center 7323 is at 7.240288 2.276708 1.199483 ESP Fit Center 7324 is at 6.814710 2.258630 1.199483 ESP Fit Center 7325 is at 8.792915 -2.117655 1.199483 ESP Fit Center 7326 is at 9.087655 -1.810129 1.199483 ESP Fit Center 7327 is at 9.326183 -1.457215 1.199483 ESP Fit Center 7328 is at 9.501637 -1.069067 1.199483 ESP Fit Center 7329 is at 9.608970 -0.656849 1.199483 ESP Fit Center 7330 is at 9.645094 -0.232422 0.783283 ESP Fit Center 7331 is at 9.608970 0.192006 0.783283 ESP Fit Center 7332 is at 9.501637 0.604223 0.783283 ESP Fit Center 7333 is at 9.326183 0.992372 0.783283 ESP Fit Center 7334 is at 9.087655 1.345286 0.783283 ESP Fit Center 7335 is at 8.792915 1.652811 0.783283 ESP Fit Center 7336 is at 8.450443 1.906103 0.783283 ESP Fit Center 7337 is at 8.070090 2.097872 0.783283 ESP Fit Center 7338 is at 7.662800 2.222604 0.783283 ESP Fit Center 7339 is at 7.240288 2.276708 0.783283 ESP Fit Center 7340 is at 8.792915 -2.117655 0.783283 ESP Fit Center 7341 is at 9.087655 -1.810129 0.783283 ESP Fit Center 7342 is at 9.326183 -1.457215 0.783283 ESP Fit Center 7343 is at 9.501637 -1.069067 0.783283 ESP Fit Center 7344 is at 9.608970 -0.656849 0.783283 ESP Fit Center 7345 is at 9.576590 -0.232422 0.372759 ESP Fit Center 7346 is at 9.539477 0.191781 0.372759 ESP Fit Center 7347 is at 9.429266 0.603095 0.372759 ESP Fit Center 7348 is at 9.249305 0.989023 0.372759 ESP Fit Center 7349 is at 9.005063 1.337837 0.372759 ESP Fit Center 7350 is at 8.703960 1.638940 0.372759 ESP Fit Center 7351 is at 8.355146 1.883182 0.372759 ESP Fit Center 7352 is at 7.969218 2.063143 0.372759 ESP Fit Center 7353 is at 7.557904 2.173354 0.372759 ESP Fit Center 7354 is at 9.005063 -1.802680 0.372759 ESP Fit Center 7355 is at 9.249305 -1.453866 0.372759 ESP Fit Center 7356 is at 9.429266 -1.067939 0.372759 ESP Fit Center 7357 is at 9.539477 -0.656625 0.372759 ESP Fit Center 7358 is at 9.441450 -0.232422 -0.020890 ESP Fit Center 7359 is at 9.402156 0.191626 -0.020890 ESP Fit Center 7360 is at 9.285613 0.601233 -0.020890 ESP Fit Center 7361 is at 9.095789 0.982452 -0.020890 ESP Fit Center 7362 is at 8.839148 1.322299 -0.020890 ESP Fit Center 7363 is at 8.524431 1.609202 -0.020890 ESP Fit Center 7364 is at 8.162353 1.833390 -0.020890 ESP Fit Center 7365 is at 7.765247 1.987230 -0.020890 ESP Fit Center 7366 is at 9.095789 -1.447295 -0.020890 ESP Fit Center 7367 is at 9.285613 -1.066077 -0.020890 ESP Fit Center 7368 is at 9.402156 -0.656469 -0.020890 ESP Fit Center 7369 is at 9.243361 -0.232422 -0.386927 ESP Fit Center 7370 is at 9.200176 0.192250 -0.386927 ESP Fit Center 7371 is at 9.072389 0.599535 -0.386927 ESP Fit Center 7372 is at 8.865233 0.972760 -0.386927 ESP Fit Center 7373 is at 8.587187 1.296644 -0.386927 ESP Fit Center 7374 is at 8.249635 1.557929 -0.386927 ESP Fit Center 7375 is at 7.866397 1.745916 -0.386927 ESP Fit Center 7376 is at 9.072389 -1.064378 -0.386927 ESP Fit Center 7377 is at 9.200176 -0.657093 -0.386927 ESP Fit Center 7378 is at 8.987725 -0.232422 -0.715367 ESP Fit Center 7379 is at 8.937750 0.195146 -0.715367 ESP Fit Center 7380 is at 8.790518 0.599663 -0.715367 ESP Fit Center 7381 is at 8.553966 0.959322 -0.715367 ESP Fit Center 7382 is at 8.240848 1.254734 -0.715367 ESP Fit Center 7383 is at 8.937750 -0.659989 -0.715367 ESP Fit Center 7384 is at 4.961087 -3.841075 -0.162216 ESP Fit Center 7385 is at 4.369416 -3.463202 -0.572739 ESP Fit Center 7386 is at 4.689174 -3.744624 -0.572739 ESP Fit Center 7387 is at 5.051893 -3.967959 -0.572739 ESP Fit Center 7388 is at 8.693924 -1.725472 -0.988939 ESP Fit Center 7389 is at 4.101818 -3.131788 -0.988939 ESP Fit Center 7390 is at 4.369416 -3.463202 -0.988939 ESP Fit Center 7391 is at 4.689174 -3.744624 -0.988939 ESP Fit Center 7392 is at 5.051893 -3.967959 -0.988939 ESP Fit Center 7393 is at 8.625420 -1.725472 -1.399462 ESP Fit Center 7394 is at 8.588307 -1.301268 -1.399462 ESP Fit Center 7395 is at 4.066927 -2.946916 -1.399462 ESP Fit Center 7396 is at 4.311170 -3.295730 -1.399462 ESP Fit Center 7397 is at 4.612272 -3.596833 -1.399462 ESP Fit Center 7398 is at 4.961087 -3.841075 -1.399462 ESP Fit Center 7399 is at 5.347014 -4.021036 -1.399462 ESP Fit Center 7400 is at 8.588307 -2.149675 -1.399462 ESP Fit Center 7401 is at 8.490280 -1.725472 -1.793111 ESP Fit Center 7402 is at 8.450986 -1.301424 -1.793111 ESP Fit Center 7403 is at 8.334443 -0.891817 -1.793111 ESP Fit Center 7404 is at 4.030619 -2.559127 -1.793111 ESP Fit Center 7405 is at 4.220444 -2.940345 -1.793111 ESP Fit Center 7406 is at 4.477084 -3.280192 -1.793111 ESP Fit Center 7407 is at 4.791802 -3.567095 -1.793111 ESP Fit Center 7408 is at 5.153879 -3.791284 -1.793111 ESP Fit Center 7409 is at 5.550986 -3.945124 -1.793111 ESP Fit Center 7410 is at 5.969599 -4.023376 -1.793111 ESP Fit Center 7411 is at 8.334443 -2.559127 -1.793111 ESP Fit Center 7412 is at 8.450986 -2.149519 -1.793111 ESP Fit Center 7413 is at 8.292191 -1.725472 -2.159148 ESP Fit Center 7414 is at 8.249006 -1.300800 -2.159148 ESP Fit Center 7415 is at 8.121219 -0.893515 -2.159148 ESP Fit Center 7416 is at 7.914062 -0.520290 -2.159148 ESP Fit Center 7417 is at 4.083696 -1.938902 -2.159148 ESP Fit Center 7418 is at 4.169622 -2.357026 -2.159148 ESP Fit Center 7419 is at 4.337957 -2.749294 -2.159148 ESP Fit Center 7420 is at 4.581810 -3.099646 -2.159148 ESP Fit Center 7421 is at 4.891196 -3.393739 -2.159148 ESP Fit Center 7422 is at 5.253449 -3.619534 -2.159148 ESP Fit Center 7423 is at 5.653740 -3.767785 -2.159148 ESP Fit Center 7424 is at 6.075679 -3.832423 -2.159148 ESP Fit Center 7425 is at 6.501992 -3.810803 -2.159148 ESP Fit Center 7426 is at 6.915227 -3.703809 -2.159148 ESP Fit Center 7427 is at 7.636017 -3.254538 -2.159148 ESP Fit Center 7428 is at 7.914062 -2.930653 -2.159148 ESP Fit Center 7429 is at 8.121219 -2.557428 -2.159148 ESP Fit Center 7430 is at 8.249006 -2.150143 -2.159148 ESP Fit Center 7431 is at 8.036555 -1.725472 -2.487589 ESP Fit Center 7432 is at 7.986580 -1.297904 -2.487589 ESP Fit Center 7433 is at 7.839348 -0.893387 -2.487589 ESP Fit Center 7434 is at 7.602796 -0.533728 -2.487589 ESP Fit Center 7435 is at 4.341043 -1.510233 -2.487589 ESP Fit Center 7436 is at 4.341043 -1.940711 -2.487589 ESP Fit Center 7437 is at 4.440318 -2.359585 -2.487589 ESP Fit Center 7438 is at 4.633516 -2.744275 -2.487589 ESP Fit Center 7439 is at 4.910222 -3.074040 -2.487589 ESP Fit Center 7440 is at 5.255519 -3.331104 -2.487589 ESP Fit Center 7441 is at 5.650791 -3.501607 -2.487589 ESP Fit Center 7442 is at 6.074729 -3.576359 -2.487589 ESP Fit Center 7443 is at 6.504479 -3.551329 -2.487589 ESP Fit Center 7444 is at 6.916873 -3.427867 -2.487589 ESP Fit Center 7445 is at 7.289678 -3.212627 -2.487589 ESP Fit Center 7446 is at 7.602796 -2.917215 -2.487589 ESP Fit Center 7447 is at 7.839348 -2.557556 -2.487589 ESP Fit Center 7448 is at 7.986580 -2.153039 -2.487589 ESP Fit Center 7449 is at 7.730347 -1.725472 -2.769473 ESP Fit Center 7450 is at 7.672950 -1.307876 -2.769473 ESP Fit Center 7451 is at 7.505015 -0.921251 -2.769473 ESP Fit Center 7452 is at 7.238998 -0.594272 -2.769473 ESP Fit Center 7453 is at 6.894627 -0.351189 -2.769473 ESP Fit Center 7454 is at 4.762857 -1.108820 -2.769473 ESP Fit Center 7455 is at 4.649131 -1.514711 -2.769473 ESP Fit Center 7456 is at 4.649131 -1.936233 -2.769473 ESP Fit Center 7457 is at 4.762857 -2.342123 -2.769473 ESP Fit Center 7458 is at 4.981873 -2.702280 -2.769473 ESP Fit Center 7459 is at 5.289936 -2.989991 -2.769473 ESP Fit Center 7460 is at 5.664199 -3.183918 -2.769473 ESP Fit Center 7461 is at 6.076904 -3.269679 -2.769473 ESP Fit Center 7462 is at 6.497444 -3.240914 -2.769473 ESP Fit Center 7463 is at 6.894627 -3.099755 -2.769473 ESP Fit Center 7464 is at 7.238998 -2.856671 -2.769473 ESP Fit Center 7465 is at 7.505015 -2.529692 -2.769473 ESP Fit Center 7466 is at 7.672950 -2.143067 -2.769473 ESP Fit Center 7467 is at 7.381918 -1.725472 -2.997113 ESP Fit Center 7468 is at 7.309587 -1.315257 -2.997113 ESP Fit Center 7469 is at 7.101315 -0.954520 -2.997113 ESP Fit Center 7470 is at 6.782225 -0.686772 -2.997113 ESP Fit Center 7471 is at 6.390803 -0.544306 -2.997113 ESP Fit Center 7472 is at 5.974260 -0.544306 -2.997113 ESP Fit Center 7473 is at 5.582837 -0.686772 -2.997113 ESP Fit Center 7474 is at 5.263747 -0.954520 -2.997113 ESP Fit Center 7475 is at 5.055476 -1.315257 -2.997113 ESP Fit Center 7476 is at 4.983144 -1.725472 -2.997113 ESP Fit Center 7477 is at 5.055476 -2.135686 -2.997113 ESP Fit Center 7478 is at 5.263747 -2.496423 -2.997113 ESP Fit Center 7479 is at 5.582837 -2.764172 -2.997113 ESP Fit Center 7480 is at 5.974260 -2.906638 -2.997113 ESP Fit Center 7481 is at 6.390803 -2.906638 -2.997113 ESP Fit Center 7482 is at 6.782225 -2.764172 -2.997113 ESP Fit Center 7483 is at 7.101315 -2.496423 -2.997113 ESP Fit Center 7484 is at 7.309587 -2.135686 -2.997113 ESP Fit Center 7485 is at 7.000774 -1.725472 -3.164298 ESP Fit Center 7486 is at 6.891150 -1.316350 -3.164298 ESP Fit Center 7487 is at 6.591652 -1.016853 -3.164298 ESP Fit Center 7488 is at 6.182531 -0.907229 -3.164298 ESP Fit Center 7489 is at 5.773410 -1.016853 -3.164298 ESP Fit Center 7490 is at 5.473912 -1.316350 -3.164298 ESP Fit Center 7491 is at 5.364288 -1.725472 -3.164298 ESP Fit Center 7492 is at 5.473912 -2.134593 -3.164298 ESP Fit Center 7493 is at 5.773410 -2.434091 -3.164298 ESP Fit Center 7494 is at 6.182531 -2.543714 -3.164298 ESP Fit Center 7495 is at 6.591652 -2.434091 -3.164298 ESP Fit Center 7496 is at 6.891150 -2.134593 -3.164298 ESP Fit Center 7497 is at 6.597309 -1.725472 -3.266470 ESP Fit Center 7498 is at 6.389920 -1.366263 -3.266470 ESP Fit Center 7499 is at 5.975142 -1.366263 -3.266470 ESP Fit Center 7500 is at 5.767753 -1.725472 -3.266470 ESP Fit Center 7501 is at 5.975142 -2.084680 -3.266470 ESP Fit Center 7502 is at 6.389920 -2.084680 -3.266470 ESP Fit Center 7503 is at 6.182531 -1.725472 -3.300839 ESP Fit Center 7504 is at 4.894258 -2.187270 3.762114 ESP Fit Center 7505 is at 5.303379 -2.077646 3.762114 ESP Fit Center 7506 is at 5.602877 -1.778148 3.762114 ESP Fit Center 7507 is at 3.975474 -2.139978 3.594929 ESP Fit Center 7508 is at 4.294564 -2.407727 3.594929 ESP Fit Center 7509 is at 4.685987 -2.550193 3.594929 ESP Fit Center 7510 is at 5.102530 -2.550193 3.594929 ESP Fit Center 7511 is at 5.493952 -2.407727 3.594929 ESP Fit Center 7512 is at 5.813042 -2.139978 3.594929 ESP Fit Center 7513 is at 6.021314 -1.779242 3.594929 ESP Fit Center 7514 is at 3.474584 -1.985679 3.367289 ESP Fit Center 7515 is at 3.693600 -2.345835 3.367289 ESP Fit Center 7516 is at 4.001663 -2.633546 3.367289 ESP Fit Center 7517 is at 4.375926 -2.827474 3.367289 ESP Fit Center 7518 is at 4.788631 -2.913235 3.367289 ESP Fit Center 7519 is at 5.209171 -2.884469 3.367289 ESP Fit Center 7520 is at 5.606354 -2.743310 3.367289 ESP Fit Center 7521 is at 5.950725 -2.500227 3.367289 ESP Fit Center 7522 is at 6.216742 -2.173247 3.367289 ESP Fit Center 7523 is at 6.384677 -1.786623 3.367289 ESP Fit Center 7524 is at 3.152045 -2.003141 3.085404 ESP Fit Center 7525 is at 3.345243 -2.387830 3.085404 ESP Fit Center 7526 is at 3.621949 -2.717595 3.085404 ESP Fit Center 7527 is at 3.967246 -2.974659 3.085404 ESP Fit Center 7528 is at 4.362518 -3.145163 3.085404 ESP Fit Center 7529 is at 4.786456 -3.219915 3.085404 ESP Fit Center 7530 is at 5.216206 -3.194885 3.085404 ESP Fit Center 7531 is at 5.628600 -3.071422 3.085404 ESP Fit Center 7532 is at 6.001405 -2.856183 3.085404 ESP Fit Center 7533 is at 6.314523 -2.560771 3.085404 ESP Fit Center 7534 is at 2.795423 -1.582458 2.756964 ESP Fit Center 7535 is at 2.881349 -2.000581 2.756964 ESP Fit Center 7536 is at 3.049684 -2.392849 2.756964 ESP Fit Center 7537 is at 3.293537 -2.743201 2.756964 ESP Fit Center 7538 is at 3.602923 -3.037295 2.756964 ESP Fit Center 7539 is at 3.965176 -3.263089 2.756964 ESP Fit Center 7540 is at 4.365467 -3.411340 2.756964 ESP Fit Center 7541 is at 4.787406 -3.475979 2.756964 ESP Fit Center 7542 is at 5.213719 -3.454359 2.756964 ESP Fit Center 7543 is at 5.626954 -3.347365 2.756964 ESP Fit Center 7544 is at 6.010192 -3.159378 2.756964 ESP Fit Center 7545 is at 6.347744 -2.898093 2.756964 ESP Fit Center 7546 is at 2.586509 -1.369027 2.390927 ESP Fit Center 7547 is at 2.625803 -1.793075 2.390927 ESP Fit Center 7548 is at 2.742346 -2.202682 2.390927 ESP Fit Center 7549 is at 2.932171 -2.583900 2.390927 ESP Fit Center 7550 is at 3.188811 -2.923747 2.390927 ESP Fit Center 7551 is at 3.503529 -3.210650 2.390927 ESP Fit Center 7552 is at 3.865606 -3.434839 2.390927 ESP Fit Center 7553 is at 4.262713 -3.588679 2.390927 ESP Fit Center 7554 is at 4.681326 -3.666931 2.390927 ESP Fit Center 7555 is at 5.107190 -3.666931 2.390927 ESP Fit Center 7556 is at 5.525804 -3.588679 2.390927 ESP Fit Center 7557 is at 5.922910 -3.434839 2.390927 ESP Fit Center 7558 is at 6.284987 -3.210650 2.390927 ESP Fit Center 7559 is at 2.451369 -1.369027 1.997278 ESP Fit Center 7560 is at 2.488482 -1.793230 1.997278 ESP Fit Center 7561 is at 2.598694 -2.204544 1.997278 ESP Fit Center 7562 is at 2.778654 -2.590471 1.997278 ESP Fit Center 7563 is at 3.022897 -2.939286 1.997278 ESP Fit Center 7564 is at 3.324000 -3.240388 1.997278 ESP Fit Center 7565 is at 3.672814 -3.484631 1.997278 ESP Fit Center 7566 is at 4.058741 -3.664592 1.997278 ESP Fit Center 7567 is at 4.470055 -3.774803 1.997278 ESP Fit Center 7568 is at 4.894258 -3.811916 1.997278 ESP Fit Center 7569 is at 5.318461 -3.774803 1.997278 ESP Fit Center 7570 is at 5.729775 -3.664592 1.997278 ESP Fit Center 7571 is at 6.115702 -3.484631 1.997278 ESP Fit Center 7572 is at 2.391913 -1.582008 1.586755 ESP Fit Center 7573 is at 2.463900 -2.001843 1.586755 ESP Fit Center 7574 is at 2.605805 -2.403473 1.586755 ESP Fit Center 7575 is at 2.813545 -2.775344 1.586755 ESP Fit Center 7576 is at 3.081143 -3.106757 1.586755 ESP Fit Center 7577 is at 3.400901 -3.388180 1.586755 ESP Fit Center 7578 is at 3.763620 -3.611515 1.586755 ESP Fit Center 7579 is at 4.158865 -3.770337 1.586755 ESP Fit Center 7580 is at 4.575266 -3.860079 1.586755 ESP Fit Center 7581 is at 5.000845 -3.878157 1.586755 ESP Fit Center 7582 is at 5.423357 -3.824052 1.586755 ESP Fit Center 7583 is at 5.830647 -3.699321 1.586755 ESP Fit Center 7584 is at 2.391913 -1.582008 1.170555 ESP Fit Center 7585 is at 2.463900 -2.001843 1.170555 ESP Fit Center 7586 is at 2.605805 -2.403473 1.170555 ESP Fit Center 7587 is at 2.813545 -2.775344 1.170555 ESP Fit Center 7588 is at 3.081143 -3.106757 1.170555 ESP Fit Center 7589 is at 3.400901 -3.388180 1.170555 ESP Fit Center 7590 is at 3.763620 -3.611515 1.170555 ESP Fit Center 7591 is at 4.158865 -3.770337 1.170555 ESP Fit Center 7592 is at 4.575266 -3.860079 1.170555 ESP Fit Center 7593 is at 5.000845 -3.878157 1.170555 ESP Fit Center 7594 is at 5.423357 -3.824052 1.170555 ESP Fit Center 7595 is at 2.488482 -1.793230 0.760031 ESP Fit Center 7596 is at 2.598694 -2.204544 0.760031 ESP Fit Center 7597 is at 2.778654 -2.590471 0.760031 ESP Fit Center 7598 is at 3.022897 -2.939286 0.760031 ESP Fit Center 7599 is at 3.324000 -3.240388 0.760031 ESP Fit Center 7600 is at 3.672814 -3.484631 0.760031 ESP Fit Center 7601 is at 4.058741 -3.664592 0.760031 ESP Fit Center 7602 is at 4.470055 -3.774803 0.760031 ESP Fit Center 7603 is at 4.894258 -3.811916 0.760031 ESP Fit Center 7604 is at 2.625803 -1.793075 0.366382 ESP Fit Center 7605 is at 2.742346 -2.202682 0.366382 ESP Fit Center 7606 is at 2.932171 -2.583900 0.366382 ESP Fit Center 7607 is at 3.188811 -2.923747 0.366382 ESP Fit Center 7608 is at 3.503529 -3.210650 0.366382 ESP Fit Center 7609 is at 3.865606 -3.434839 0.366382 ESP Fit Center 7610 is at 4.262713 -3.588679 0.366382 ESP Fit Center 7611 is at 3.049684 -2.392849 0.000346 ESP Fit Center 7612 is at 3.293537 -2.743201 0.000346 ESP Fit Center 7613 is at 4.687339 -0.720572 4.257042 ESP Fit Center 7614 is at 5.108734 -0.720572 4.215538 ESP Fit Center 7615 is at 4.898036 -0.355634 4.215538 ESP Fit Center 7616 is at 4.476641 -0.355634 4.215538 ESP Fit Center 7617 is at 4.265944 -0.720572 4.215538 ESP Fit Center 7618 is at 4.476641 -1.085511 4.215538 ESP Fit Center 7619 is at 4.898036 -1.085511 4.215538 ESP Fit Center 7620 is at 5.513935 -0.720572 4.092622 ESP Fit Center 7621 is at 5.403192 -0.307274 4.092622 ESP Fit Center 7622 is at 5.100637 -0.004719 4.092622 ESP Fit Center 7623 is at 4.687339 0.106024 4.092622 ESP Fit Center 7624 is at 4.274041 -0.004719 4.092622 ESP Fit Center 7625 is at 3.971486 -0.307274 4.092622 ESP Fit Center 7626 is at 3.860743 -0.720572 4.092622 ESP Fit Center 7627 is at 3.971486 -1.133870 4.092622 ESP Fit Center 7628 is at 4.274041 -1.436426 4.092622 ESP Fit Center 7629 is at 4.687339 -1.547169 4.092622 ESP Fit Center 7630 is at 5.100637 -1.436426 4.092622 ESP Fit Center 7631 is at 5.403192 -1.133870 4.092622 ESP Fit Center 7632 is at 5.887371 -0.720572 3.893016 ESP Fit Center 7633 is at 5.815000 -0.310137 3.893016 ESP Fit Center 7634 is at 5.606616 0.050793 3.893016 ESP Fit Center 7635 is at 5.287355 0.318686 3.893016 ESP Fit Center 7636 is at 4.895722 0.461228 3.893016 ESP Fit Center 7637 is at 4.478956 0.461228 3.893016 ESP Fit Center 7638 is at 4.087323 0.318686 3.893016 ESP Fit Center 7639 is at 3.768061 0.050793 3.893016 ESP Fit Center 7640 is at 3.559678 -0.310137 3.893016 ESP Fit Center 7641 is at 3.487307 -0.720572 3.893016 ESP Fit Center 7642 is at 3.559678 -1.131007 3.893016 ESP Fit Center 7643 is at 3.768061 -1.491938 3.893016 ESP Fit Center 7644 is at 4.087323 -1.759830 3.893016 ESP Fit Center 7645 is at 4.478956 -1.902373 3.893016 ESP Fit Center 7646 is at 4.895722 -1.902373 3.893016 ESP Fit Center 7647 is at 5.287355 -1.759830 3.893016 ESP Fit Center 7648 is at 5.606616 -1.491938 3.893016 ESP Fit Center 7649 is at 5.815000 -1.131007 3.893016 ESP Fit Center 7650 is at 6.214689 -0.720572 3.624393 ESP Fit Center 7651 is at 6.158051 -0.308498 3.624393 ESP Fit Center 7652 is at 5.992337 0.073015 3.624393 ESP Fit Center 7653 is at 5.729837 0.395670 3.624393 ESP Fit Center 7654 is at 5.390019 0.635540 3.624393 ESP Fit Center 7655 is at 4.998088 0.774832 3.624393 ESP Fit Center 7656 is at 4.583109 0.803218 3.624393 ESP Fit Center 7657 is at 4.175860 0.718590 3.624393 ESP Fit Center 7658 is at 3.806546 0.527227 3.624393 ESP Fit Center 7659 is at 3.502556 0.243320 3.624393 ESP Fit Center 7660 is at 3.286436 -0.112074 3.624393 ESP Fit Center 7661 is at 3.174214 -0.512598 3.624393 ESP Fit Center 7662 is at 3.174214 -0.928547 3.624393 ESP Fit Center 7663 is at 3.286436 -1.329071 3.624393 ESP Fit Center 7664 is at 3.502556 -1.684465 3.624393 ESP Fit Center 7665 is at 3.806546 -1.968372 3.624393 ESP Fit Center 7666 is at 6.158051 -1.132647 3.624393 ESP Fit Center 7667 is at 5.759820 0.720020 3.297074 ESP Fit Center 7668 is at 5.398688 0.928520 3.297074 ESP Fit Center 7669 is at 4.999207 1.048117 3.297074 ESP Fit Center 7670 is at 4.582912 1.072363 3.297074 ESP Fit Center 7671 is at 4.172248 0.999952 3.297074 ESP Fit Center 7672 is at 3.789352 0.834787 3.297074 ESP Fit Center 7673 is at 3.454866 0.585772 3.297074 ESP Fit Center 7674 is at 3.186824 0.266332 3.297074 ESP Fit Center 7675 is at 2.999675 -0.106313 3.297074 ESP Fit Center 7676 is at 2.903508 -0.512072 3.297074 ESP Fit Center 7677 is at 2.903508 -0.929072 3.297074 ESP Fit Center 7678 is at 2.999675 -1.334832 3.297074 ESP Fit Center 7679 is at 3.186824 -1.707476 3.297074 ESP Fit Center 7680 is at 5.304007 1.177337 2.923638 ESP Fit Center 7681 is at 4.895934 1.264075 2.923638 ESP Fit Center 7682 is at 4.478744 1.264075 2.923638 ESP Fit Center 7683 is at 4.070671 1.177337 2.923638 ESP Fit Center 7684 is at 3.689549 1.007650 2.923638 ESP Fit Center 7685 is at 3.352035 0.762432 2.923638 ESP Fit Center 7686 is at 3.072881 0.452400 2.923638 ESP Fit Center 7687 is at 2.864286 0.091103 2.923638 ESP Fit Center 7688 is at 2.735367 -0.305668 2.923638 ESP Fit Center 7689 is at 2.691759 -0.720572 2.923638 ESP Fit Center 7690 is at 2.735367 -1.135477 2.923638 ESP Fit Center 7691 is at 2.864286 -1.532248 2.923638 ESP Fit Center 7692 is at 2.568843 -0.720572 2.518437 ESP Fit Center 7693 is at 2.609549 -1.133870 2.518437 ESP Fit Center 7694 is at 6.855732 -3.679685 1.421678 ESP Fit Center 7695 is at 7.247365 -3.537142 1.421678 ESP Fit Center 7696 is at 7.566627 -3.269250 1.421678 ESP Fit Center 7697 is at 6.135870 -3.937047 1.153055 ESP Fit Center 7698 is at 6.543119 -4.021674 1.153055 ESP Fit Center 7699 is at 6.958098 -3.993289 1.153055 ESP Fit Center 7700 is at 7.350030 -3.853996 1.153055 ESP Fit Center 7701 is at 7.689847 -3.614127 1.153055 ESP Fit Center 7702 is at 7.952347 -3.291471 1.153055 ESP Fit Center 7703 is at 8.118061 -2.909958 1.153055 ESP Fit Center 7704 is at 5.749362 -4.053244 0.825736 ESP Fit Center 7705 is at 6.132258 -4.218409 0.825736 ESP Fit Center 7706 is at 6.542922 -4.290820 0.825736 ESP Fit Center 7707 is at 6.959217 -4.266574 0.825736 ESP Fit Center 7708 is at 7.358698 -4.146977 0.825736 ESP Fit Center 7709 is at 7.719830 -3.938477 0.825736 ESP Fit Center 7710 is at 8.023145 -3.652314 0.825736 ESP Fit Center 7711 is at 8.252290 -3.303916 0.825736 ESP Fit Center 7712 is at 8.394913 -2.912064 0.825736 ESP Fit Center 7713 is at 8.642929 -2.497884 0.452300 ESP Fit Center 7714 is at 5.312045 -3.980889 0.452300 ESP Fit Center 7715 is at 5.649559 -4.226107 0.452300 ESP Fit Center 7716 is at 6.030681 -4.395793 0.452300 ESP Fit Center 7717 is at 6.438754 -4.482532 0.452300 ESP Fit Center 7718 is at 6.855944 -4.482532 0.452300 ESP Fit Center 7719 is at 7.264017 -4.395793 0.452300 ESP Fit Center 7720 is at 7.645139 -4.226107 0.452300 ESP Fit Center 7721 is at 7.982652 -3.980889 0.452300 ESP Fit Center 7722 is at 8.261807 -3.670857 0.452300 ESP Fit Center 7723 is at 8.470402 -3.309560 0.452300 ESP Fit Center 7724 is at 8.599320 -2.912789 0.452300 ESP Fit Center 7725 is at 8.765845 -2.497884 0.047099 ESP Fit Center 7726 is at 5.149346 -3.995887 0.047099 ESP Fit Center 7727 is at 5.470375 -4.259349 0.047099 ESP Fit Center 7728 is at 5.836635 -4.455119 0.047099 ESP Fit Center 7729 is at 6.234051 -4.575674 0.047099 ESP Fit Center 7730 is at 6.647349 -4.616380 0.047099 ESP Fit Center 7731 is at 7.060647 -4.575674 0.047099 ESP Fit Center 7732 is at 7.458062 -4.455119 0.047099 ESP Fit Center 7733 is at 7.824322 -4.259349 0.047099 ESP Fit Center 7734 is at 8.145352 -3.995887 0.047099 ESP Fit Center 7735 is at 8.408814 -3.674858 0.047099 ESP Fit Center 7736 is at 8.604584 -3.308598 0.047099 ESP Fit Center 7737 is at 8.725139 -2.911182 0.047099 ESP Fit Center 7738 is at 8.807349 -2.497884 -0.374296 ESP Fit Center 7739 is at 8.768315 -2.089101 -0.374296 ESP Fit Center 7740 is at 5.232850 -4.130303 -0.374296 ESP Fit Center 7741 is at 5.567349 -4.368499 -0.374296 ESP Fit Center 7742 is at 5.940882 -4.539086 -0.374296 ESP Fit Center 7743 is at 6.339949 -4.635898 -0.374296 ESP Fit Center 7744 is at 6.750126 -4.655438 -0.374296 ESP Fit Center 7745 is at 7.156588 -4.596997 -0.374296 ESP Fit Center 7746 is at 7.544645 -4.462689 -0.374296 ESP Fit Center 7747 is at 7.900272 -4.257368 -0.374296 ESP Fit Center 7748 is at 8.210614 -3.988455 -0.374296 ESP Fit Center 7749 is at 8.464457 -3.665668 -0.374296 ESP Fit Center 7750 is at 8.652624 -3.300675 -0.374296 ESP Fit Center 7751 is at 8.768315 -2.906667 -0.374296 ESP Fit Center 7752 is at 8.765845 -2.497884 -0.795691 ESP Fit Center 7753 is at 8.725139 -2.084586 -0.795691 ESP Fit Center 7754 is at 5.470375 -4.259349 -0.795691 ESP Fit Center 7755 is at 5.836635 -4.455119 -0.795691 ESP Fit Center 7756 is at 6.234051 -4.575674 -0.795691 ESP Fit Center 7757 is at 6.647349 -4.616380 -0.795691 ESP Fit Center 7758 is at 7.060647 -4.575674 -0.795691 ESP Fit Center 7759 is at 7.458062 -4.455119 -0.795691 ESP Fit Center 7760 is at 7.824322 -4.259349 -0.795691 ESP Fit Center 7761 is at 8.145352 -3.995887 -0.795691 ESP Fit Center 7762 is at 8.408814 -3.674858 -0.795691 ESP Fit Center 7763 is at 8.604584 -3.308598 -0.795691 ESP Fit Center 7764 is at 8.725139 -2.911182 -0.795691 ESP Fit Center 7765 is at 8.642929 -2.497884 -1.200892 ESP Fit Center 7766 is at 5.649559 -4.226107 -1.200892 ESP Fit Center 7767 is at 6.030681 -4.395793 -1.200892 ESP Fit Center 7768 is at 6.438754 -4.482532 -1.200892 ESP Fit Center 7769 is at 6.855944 -4.482532 -1.200892 ESP Fit Center 7770 is at 7.264017 -4.395793 -1.200892 ESP Fit Center 7771 is at 7.645139 -4.226107 -1.200892 ESP Fit Center 7772 is at 7.982652 -3.980889 -1.200892 ESP Fit Center 7773 is at 8.261807 -3.670857 -1.200892 ESP Fit Center 7774 is at 8.470402 -3.309560 -1.200892 ESP Fit Center 7775 is at 8.599320 -2.912789 -1.200892 ESP Fit Center 7776 is at 6.132258 -4.218409 -1.574328 ESP Fit Center 7777 is at 6.542922 -4.290820 -1.574328 ESP Fit Center 7778 is at 6.959217 -4.266574 -1.574328 ESP Fit Center 7779 is at 7.358698 -4.146977 -1.574328 ESP Fit Center 7780 is at 7.719830 -3.938477 -1.574328 ESP Fit Center 7781 is at 8.023145 -3.652314 -1.574328 ESP Fit Center 7782 is at 8.252290 -3.303916 -1.574328 ESP Fit Center 7783 is at 8.394913 -2.912064 -1.574328 ESP Fit Center 7784 is at 6.543119 -4.021674 -1.901647 ESP Fit Center 7785 is at 6.958098 -3.993289 -1.901647 ESP Fit Center 7786 is at 7.350030 -3.853996 -1.901647 ESP Fit Center 7787 is at 7.689847 -3.614127 -1.901647 ESP Fit Center 7788 is at 7.952347 -3.291471 -1.901647 ESP Fit Center 7789 is at 8.118061 -2.909958 -1.901647 ESP Fit Center 7790 is at -5.906493 0.500093 -2.656679 ESP Fit Center 7791 is at -5.413085 -0.272257 -2.793797 ESP Fit Center 7792 is at -5.709343 0.024000 -2.793797 ESP Fit Center 7793 is at -6.114038 0.132438 -2.793797 ESP Fit Center 7794 is at -6.518733 0.024000 -2.793797 ESP Fit Center 7795 is at -6.814990 -0.272257 -2.793797 ESP Fit Center 7796 is at -7.042330 -1.860593 4.286830 ESP Fit Center 7797 is at -6.746072 -2.156851 4.286830 ESP Fit Center 7798 is at -6.341377 -2.265288 4.286830 ESP Fit Center 7799 is at -5.936682 -2.156851 4.286830 ESP Fit Center 7800 is at -5.640425 -1.860593 4.286830 ESP Fit Center 7801 is at -7.464501 -1.864682 4.149712 ESP Fit Center 7802 is at -7.256956 -2.224160 4.149712 ESP Fit Center 7803 is at -6.938979 -2.490974 4.149712 ESP Fit Center 7804 is at -6.548922 -2.632943 4.149712 ESP Fit Center 7805 is at -6.133832 -2.632943 4.149712 ESP Fit Center 7806 is at -5.743776 -2.490974 4.149712 ESP Fit Center 7807 is at -5.425798 -2.224160 4.149712 ESP Fit Center 7808 is at -5.218254 -1.864682 4.149712 ESP Fit Center 7809 is at -4.782625 -1.455898 3.961336 ESP Fit Center 7810 is at -7.885611 -1.668148 3.961336 ESP Fit Center 7811 is at -7.771082 -2.076906 3.961336 ESP Fit Center 7812 is at -7.550519 -2.439607 3.961336 ESP Fit Center 7813 is at -7.240279 -2.729351 3.961336 ESP Fit Center 7814 is at -6.863371 -2.924649 3.961336 ESP Fit Center 7815 is at -6.447750 -3.011016 3.961336 ESP Fit Center 7816 is at -6.024240 -2.982047 3.961336 ESP Fit Center 7817 is at -5.624250 -2.839891 3.961336 ESP Fit Center 7818 is at -5.277446 -2.595090 3.961336 ESP Fit Center 7819 is at -5.009549 -2.265800 3.961336 ESP Fit Center 7820 is at -4.840428 -1.876444 3.961336 ESP Fit Center 7821 is at -4.448113 -1.455898 3.725212 ESP Fit Center 7822 is at -8.223543 -1.251200 3.725212 ESP Fit Center 7823 is at -8.223543 -1.660596 3.725212 ESP Fit Center 7824 is at -8.135535 -2.060420 3.725212 ESP Fit Center 7825 is at -7.963634 -2.431977 3.725212 ESP Fit Center 7826 is at -7.715878 -2.757894 3.725212 ESP Fit Center 7827 is at -7.403852 -3.022932 3.725212 ESP Fit Center 7828 is at -7.042146 -3.214696 3.725212 ESP Fit Center 7829 is at -6.647673 -3.324221 3.725212 ESP Fit Center 7830 is at -6.238878 -3.346385 3.725212 ESP Fit Center 7831 is at -5.834875 -3.280152 3.725212 ESP Fit Center 7832 is at -4.492377 -1.862894 3.725212 ESP Fit Center 7833 is at -4.148869 -1.455898 3.445738 ESP Fit Center 7834 is at -4.188491 -1.040963 3.445738 ESP Fit Center 7835 is at -8.445073 -0.838197 3.445738 ESP Fit Center 7836 is at -8.523957 -1.247487 3.445738 ESP Fit Center 7837 is at -8.523957 -1.664309 3.445738 ESP Fit Center 7838 is at -7.777165 -3.112885 3.445738 ESP Fit Center 7839 is at -7.437631 -3.354665 3.445738 ESP Fit Center 7840 is at -7.058476 -3.527820 3.445738 ESP Fit Center 7841 is at -6.653404 -3.626089 3.445738 ESP Fit Center 7842 is at -6.237053 -3.645922 3.445738 ESP Fit Center 7843 is at -3.890468 -1.455898 3.128119 ESP Fit Center 7844 is at -3.925722 -1.041692 3.128119 ESP Fit Center 7845 is at -4.030470 -0.639402 3.128119 ESP Fit Center 7846 is at -8.574716 -0.446365 3.128119 ESP Fit Center 7847 is at -8.713203 -0.838322 3.128119 ESP Fit Center 7848 is at -8.783457 -1.248046 3.128119 ESP Fit Center 7849 is at -7.444786 -3.644379 3.128119 ESP Fit Center 7850 is at -7.059059 -3.799376 3.128119 ESP Fit Center 7851 is at -6.652686 -3.886956 3.128119 ESP Fit Center 7852 is at -6.237358 -3.904599 3.128119 ESP Fit Center 7853 is at -3.710516 -1.039210 2.778273 ESP Fit Center 7854 is at -8.714712 -0.246624 2.778273 ESP Fit Center 7855 is at -8.874664 -0.632783 2.778273 ESP Fit Center 7856 is at -7.164492 -3.989185 2.778273 ESP Fit Center 7857 is at -6.758065 -4.086760 2.778273 ESP Fit Center 7858 is at -6.341377 -4.119554 2.778273 ESP Fit Center 7859 is at -8.578766 0.271757 2.402717 ESP Fit Center 7860 is at -8.806471 -0.072420 2.402717 ESP Fit Center 7861 is at -8.981638 -0.446084 2.402717 ESP Fit Center 7862 is at -6.854825 -4.235659 2.402717 ESP Fit Center 7863 is at -6.444617 -4.280795 2.402717 ESP Fit Center 7864 is at -7.051963 -4.305901 2.008446 ESP Fit Center 7865 is at -6.648404 -4.377060 2.008446 ESP Fit Center 7866 is at -7.065451 -4.359999 1.602805 ESP Fit Center 7867 is at -6.654232 -4.432508 1.602805 ESP Fit Center 7868 is at -6.654232 -4.432508 1.193351 ESP Fit Center 7869 is at -7.051963 -4.305901 0.787710 ESP Fit Center 7870 is at -6.648404 -4.377060 0.787710 ESP Fit Center 7871 is at -6.238869 -4.391361 0.787710 ESP Fit Center 7872 is at -6.854825 -4.235659 0.393439 ESP Fit Center 7873 is at -6.444617 -4.280795 0.393439 ESP Fit Center 7874 is at -6.032209 -4.265723 0.393439 ESP Fit Center 7875 is at -7.164492 -3.989185 0.017883 ESP Fit Center 7876 is at -6.758065 -4.086760 0.017883 ESP Fit Center 7877 is at -6.341377 -4.119554 0.017883 ESP Fit Center 7878 is at -5.924690 -4.086760 0.017883 ESP Fit Center 7879 is at -7.059059 -3.799376 -0.331963 ESP Fit Center 7880 is at -6.652686 -3.886956 -0.331963 ESP Fit Center 7881 is at -6.237358 -3.904599 -0.331963 ESP Fit Center 7882 is at -5.825021 -3.851798 -0.331963 ESP Fit Center 7883 is at -5.427540 -3.730070 -0.331963 ESP Fit Center 7884 is at -7.775896 1.327023 2.476958 ESP Fit Center 7885 is at -8.099107 1.055817 2.476958 ESP Fit Center 7886 is at -8.310068 0.690422 2.476958 ESP Fit Center 7887 is at -7.576693 1.798462 2.267713 ESP Fit Center 7888 is at -7.957107 1.640889 2.267713 ESP Fit Center 7889 is at -8.283776 1.390227 2.267713 ESP Fit Center 7890 is at -8.534438 1.063559 2.267713 ESP Fit Center 7891 is at -8.692010 0.683145 2.267713 ESP Fit Center 7892 is at -8.745755 0.274911 2.267713 ESP Fit Center 7893 is at -7.873381 2.044132 2.006790 ESP Fit Center 7894 is at -8.237231 1.851231 2.006790 ESP Fit Center 7895 is at -8.551106 1.584623 2.006790 ESP Fit Center 7896 is at -8.800330 1.256774 2.006790 ESP Fit Center 7897 is at -8.973249 0.883015 2.006790 ESP Fit Center 7898 is at -9.061779 0.480821 2.006790 ESP Fit Center 7899 is at -7.884453 2.343638 1.700016 ESP Fit Center 7900 is at -8.263023 2.170751 1.700016 ESP Fit Center 7901 is at -8.602033 1.929343 1.700016 ESP Fit Center 7902 is at -8.889230 1.628140 1.700016 ESP Fit Center 7903 is at -9.114234 1.278027 1.700016 ESP Fit Center 7904 is at -9.268912 0.891659 1.700016 ESP Fit Center 7905 is at -7.878517 2.593492 1.354245 ESP Fit Center 7906 is at -8.260145 2.440141 1.354245 ESP Fit Center 7907 is at -8.610368 2.224500 1.354245 ESP Fit Center 7908 is at -8.919110 1.952773 1.354245 ESP Fit Center 7909 is at -9.177488 1.632777 1.354245 ESP Fit Center 7910 is at -9.378071 1.273718 1.354245 ESP Fit Center 7911 is at -7.576197 2.849267 0.977200 ESP Fit Center 7912 is at -7.973895 2.753788 0.977200 ESP Fit Center 7913 is at -8.351761 2.597271 0.977200 ESP Fit Center 7914 is at -8.700490 2.383570 0.977200 ESP Fit Center 7915 is at -9.011495 2.117947 0.977200 ESP Fit Center 7916 is at -9.277119 1.806941 0.977200 ESP Fit Center 7917 is at -9.490820 1.458212 0.977200 ESP Fit Center 7918 is at -7.481522 2.986698 0.577303 ESP Fit Center 7919 is at -7.891805 2.907128 0.577303 ESP Fit Center 7920 is at -8.285134 2.765861 0.577303 ESP Fit Center 7921 is at -8.652289 2.566209 0.577303 ESP Fit Center 7922 is at -8.984664 2.312850 0.577303 ESP Fit Center 7923 is at -9.274469 2.011724 0.577303 ESP Fit Center 7924 is at -9.514911 1.669888 0.577303 ESP Fit Center 7925 is at -7.377118 3.059274 0.163489 ESP Fit Center 7926 is at -7.789775 2.997076 0.163489 ESP Fit Center 7927 is at -8.188554 2.874069 0.163489 ESP Fit Center 7928 is at -8.564544 2.693001 0.163489 ESP Fit Center 7929 is at -8.909349 2.457917 0.163489 ESP Fit Center 7930 is at -9.215265 2.174069 0.163489 ESP Fit Center 7931 is at -9.475459 1.847796 0.163489 ESP Fit Center 7932 is at -6.959800 3.059274 -0.254999 ESP Fit Center 7933 is at -7.377118 3.059274 -0.254999 ESP Fit Center 7934 is at -7.789775 2.997076 -0.254999 ESP Fit Center 7935 is at -8.188554 2.874069 -0.254999 ESP Fit Center 7936 is at -8.564544 2.693001 -0.254999 ESP Fit Center 7937 is at -8.909349 2.457917 -0.254999 ESP Fit Center 7938 is at -9.215265 2.174069 -0.254999 ESP Fit Center 7939 is at -9.475459 1.847796 -0.254999 ESP Fit Center 7940 is at -6.648730 2.954776 -0.668814 ESP Fit Center 7941 is at -7.063900 3.002705 -0.668814 ESP Fit Center 7942 is at -7.481522 2.986698 -0.668814 ESP Fit Center 7943 is at -7.891805 2.907128 -0.668814 ESP Fit Center 7944 is at -8.285134 2.765861 -0.668814 ESP Fit Center 7945 is at -8.652289 2.566209 -0.668814 ESP Fit Center 7946 is at -8.984664 2.312850 -0.668814 ESP Fit Center 7947 is at -9.274469 2.011724 -0.668814 ESP Fit Center 7948 is at -9.514911 1.669888 -0.668814 ESP Fit Center 7949 is at -6.760721 2.849267 -1.068710 ESP Fit Center 7950 is at -7.168459 2.881357 -1.068710 ESP Fit Center 7951 is at -7.576197 2.849267 -1.068710 ESP Fit Center 7952 is at -7.973895 2.753788 -1.068710 ESP Fit Center 7953 is at -8.351761 2.597271 -1.068710 ESP Fit Center 7954 is at -8.700490 2.383570 -1.068710 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ESP Fit Center 8137 is at -2.962518 1.536152 3.659895 ESP Fit Center 8138 is at -3.166767 1.889923 3.659895 ESP Fit Center 8139 is at -3.575267 1.889923 3.659895 ESP Fit Center 8140 is at -3.575267 1.182380 3.659895 ESP Fit Center 8141 is at -3.166767 1.182380 3.659895 ESP Fit Center 8142 is at -2.561627 1.536152 3.576589 ESP Fit Center 8143 is at -2.670065 1.940847 3.576589 ESP Fit Center 8144 is at -2.966322 2.237104 3.576589 ESP Fit Center 8145 is at -3.371017 2.345542 3.576589 ESP Fit Center 8146 is at -3.775713 2.237104 3.576589 ESP Fit Center 8147 is at -3.371017 0.726761 3.576589 ESP Fit Center 8148 is at -2.966322 0.835199 3.576589 ESP Fit Center 8149 is at -2.670065 1.131456 3.576589 ESP Fit Center 8150 is at -2.175814 1.536152 3.439471 ESP Fit Center 8151 is at -2.247894 1.944935 3.439471 ESP Fit Center 8152 is at -2.455439 2.304413 3.439471 ESP Fit Center 8153 is at -2.773416 2.571228 3.439471 ESP Fit Center 8154 is at -3.163473 2.713197 3.439471 ESP Fit Center 8155 is at 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ESP Fit Center 8609 is at -1.958878 -2.108978 -4.349522 ESP Fit Center 8610 is at -2.163128 -1.755207 -4.377464 ESP Fit Center 8611 is at -1.350518 -1.951583 1.678723 ESP Fit Center 8612 is at -0.935428 -1.951583 1.678723 ESP Fit Center 8613 is at -0.545372 -1.809614 1.678723 ESP Fit Center 8614 is at -0.227394 -1.542800 1.678723 ESP Fit Center 8615 is at -1.249346 -2.329656 1.490347 ESP Fit Center 8616 is at -0.825836 -2.300687 1.490347 ESP Fit Center 8617 is at -0.425846 -2.158530 1.490347 ESP Fit Center 8618 is at -0.079042 -1.913730 1.490347 ESP Fit Center 8619 is at 0.188855 -1.584440 1.490347 ESP Fit Center 8620 is at -1.040474 -2.665025 1.254223 ESP Fit Center 8621 is at -0.636471 -2.598792 1.254223 ESP Fit Center 8622 is at -0.256152 -2.447259 1.254223 ESP Fit Center 8623 is at 0.082700 -2.217512 1.254223 ESP Fit Center 8624 is at 0.364241 -1.920292 1.254223 ESP Fit Center 8625 is at -0.626070 -2.905242 0.974749 ESP Fit Center 8626 is at -0.232172 -2.768913 0.974749 ESP Fit 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ESP Fit Center 8700 is at -0.019849 -0.365754 -3.824545 ESP Fit Center 8701 is at -0.227394 -0.006276 -3.824545 ESP Fit Center 8702 is at -0.545372 0.260539 -3.824545 ESP Fit Center 8703 is at -0.935428 0.402508 -3.824545 ESP Fit Center 8704 is at -1.350518 0.402508 -3.824545 ESP Fit Center 8705 is at -1.740575 0.260539 -3.824545 ESP Fit Center 8706 is at -2.058552 -0.006276 -3.824545 ESP Fit Center 8707 is at -0.227394 -1.542800 -3.824545 ESP Fit Center 8708 is at -0.019849 -1.183321 -3.824545 ESP Fit Center 8709 is at -0.333583 -0.774538 -3.961663 ESP Fit Center 8710 is at -0.442021 -0.369843 -3.961663 ESP Fit Center 8711 is at -0.738278 -0.073585 -3.961663 ESP Fit Center 8712 is at -1.142973 0.034853 -3.961663 ESP Fit Center 8713 is at -1.547668 -0.073585 -3.961663 ESP Fit Center 8714 is at -0.442021 -1.179233 -3.961663 ESP Fit Center 8715 is at -0.734473 -0.774538 -4.044969 ESP Fit Center 8716 is at -0.938723 -0.420766 -4.044969 ESP Fit Center 8717 is at -1.347223 -0.420766 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8771 is at -7.021714 -2.155066 -2.824576 ESP Fit Center 8772 is at -6.702461 -2.422951 -2.824576 ESP Fit Center 8773 is at -6.310839 -2.565490 -2.824576 ESP Fit Center 8774 is at -5.894083 -2.565490 -2.824576 ESP Fit Center 8775 is at -5.692037 -0.672845 -3.001377 ESP Fit Center 8776 is at -6.102461 -0.562872 -3.001377 ESP Fit Center 8777 is at -6.512885 -0.672845 -3.001377 ESP Fit Center 8778 is at -6.813336 -0.973296 -3.001377 ESP Fit Center 8779 is at -6.923309 -1.383721 -3.001377 ESP Fit Center 8780 is at -6.813336 -1.794145 -3.001377 ESP Fit Center 8781 is at -6.512885 -2.094596 -3.001377 ESP Fit Center 8782 is at -6.102461 -2.204569 -3.001377 ESP Fit Center 8783 is at -5.692037 -2.094596 -3.001377 ESP Fit Center 8784 is at -5.685705 -1.383721 -3.109653 ESP Fit Center 8785 is at -5.894083 -1.022800 -3.109653 ESP Fit Center 8786 is at -6.310839 -1.022800 -3.109653 ESP Fit Center 8787 is at -6.519216 -1.383721 -3.109653 ESP Fit Center 8788 is at -6.310839 -1.744642 -3.109653 ESP Fit Center 8789 is at -5.894083 -1.744642 -3.109653 ESP Fit Center 8790 is at -6.102461 -1.383721 -3.146115 ESP Fit Center 8791 is at -8.508501 -1.977920 3.426003 ESP Fit Center 8792 is at -8.436132 -2.388344 3.426003 ESP Fit Center 8793 is at -8.227754 -2.749265 3.426003 ESP Fit Center 8794 is at -7.908501 -3.017151 3.426003 ESP Fit Center 8795 is at -8.836822 -1.767857 3.186048 ESP Fit Center 8796 is at -8.836822 -2.187983 3.186048 ESP Fit Center 8797 is at -8.723474 -2.592530 3.186048 ESP Fit Center 8798 is at -8.505183 -2.951493 3.186048 ESP Fit Center 8799 is at -8.198140 -3.238252 3.186048 ESP Fit Center 8800 is at -7.825116 -3.431537 3.186048 ESP Fit Center 8801 is at -9.036132 -1.349114 2.890232 ESP Fit Center 8802 is at -9.134576 -1.764483 2.890232 ESP Fit Center 8803 is at -9.134576 -2.191358 2.890232 ESP Fit Center 8804 is at -9.036132 -2.606726 2.890232 ESP Fit Center 8805 is at -8.844551 -2.988196 2.890232 ESP Fit Center 8806 is at -8.570161 -3.315201 2.890232 ESP Fit Center 8807 is at -8.227754 -3.570114 2.890232 ESP Fit Center 8808 is at -7.835790 -3.739190 2.890232 ESP Fit Center 8809 is at -9.125796 -0.969239 2.547542 ESP Fit Center 8810 is at -9.291642 -1.355706 2.547542 ESP Fit Center 8811 is at -9.376298 -1.767646 2.547542 ESP Fit Center 8812 is at -9.376298 -2.188195 2.547542 ESP Fit Center 8813 is at -9.291642 -2.600135 2.547542 ESP Fit Center 8814 is at -9.125796 -2.986601 2.547542 ESP Fit Center 8815 is at -8.885550 -3.331772 2.547542 ESP Fit Center 8816 is at -8.580739 -3.621517 2.547542 ESP Fit Center 8817 is at -8.223843 -3.843972 2.547542 ESP Fit Center 8818 is at -7.829472 -3.990031 2.547542 ESP Fit Center 8819 is at -7.413773 -4.053713 2.547542 ESP Fit Center 8820 is at -9.313058 -0.944499 2.168390 ESP Fit Center 8821 is at -9.472409 -1.342539 2.168390 ESP Fit Center 8822 is at -9.553551 -1.763544 2.168390 ESP Fit Center 8823 is at -9.553551 -2.192296 2.168390 ESP Fit Center 8824 is at -9.472409 -2.613301 2.168390 ESP Fit Center 8825 is at 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Center 9007 is at -1.229935 4.073507 1.569809 ESP Fit Center 9008 is at -1.624306 3.927448 1.569809 ESP Fit Center 9009 is at -0.177266 4.253086 1.190657 ESP Fit Center 9010 is at -0.601654 4.314104 1.190657 ESP Fit Center 9011 is at -1.029921 4.293703 1.190657 ESP Fit Center 9012 is at -1.446588 4.192621 1.190657 ESP Fit Center 9013 is at -0.391698 4.403544 0.786564 ESP Fit Center 9014 is at -0.815004 4.422555 0.786564 ESP Fit Center 9015 is at -1.234901 4.365676 0.786564 ESP Fit Center 9016 is at -1.637894 4.234736 0.786564 ESP Fit Center 9017 is at -0.708964 4.461396 0.369809 ESP Fit Center 9018 is at -1.125720 4.424935 0.369809 ESP Fit Center 9019 is at -1.529812 4.316659 0.369809 ESP Fit Center 9020 is at -1.908964 4.139857 0.369809 ESP Fit Center 9021 is at -0.815004 4.422555 -0.046947 ESP Fit Center 9022 is at -1.234901 4.365676 -0.046947 ESP Fit Center 9023 is at -1.637894 4.234736 -0.046947 ESP Fit Center 9024 is at -1.029921 4.293703 -0.451040 ESP Fit Center 9025 is at 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ESP Fit Center 9225 is at -1.080349 -2.631692 -4.169570 ESP Fit Center 9226 is at -2.612073 -3.042116 -4.169570 ESP Fit Center 9227 is at -2.311621 -3.342567 -4.169570 ESP Fit Center 9228 is at -1.901197 -3.452540 -4.169570 ESP Fit Center 9229 is at -1.490773 -3.342567 -4.169570 ESP Fit Center 9230 is at -1.190321 -3.042116 -4.169570 ESP Fit Center 9231 is at -1.484441 -2.631692 -4.277846 ESP Fit Center 9232 is at -2.317953 -2.631692 -4.277846 ESP Fit Center 9233 is at -2.109575 -2.992613 -4.277846 ESP Fit Center 9234 is at -1.692819 -2.992613 -4.277846 ESP Fit Center 9235 is at -1.901197 -2.631692 -4.314308 ESP Fit Center 9236 is at -6.345896 -0.757354 4.646327 ESP Fit Center 9237 is at -5.929140 -0.757354 4.609865 ESP Fit Center 9238 is at -6.137518 -0.396433 4.609865 ESP Fit Center 9239 is at -6.554274 -0.396433 4.609865 ESP Fit Center 9240 is at -6.762651 -0.757354 4.609865 ESP Fit Center 9241 is at -6.554274 -1.118275 4.609865 ESP Fit Center 9242 is at -6.137518 -1.118275 4.609865 ESP Fit Center 9243 is at -5.525047 -0.757354 4.501589 ESP Fit Center 9244 is at -5.635020 -0.346930 4.501589 ESP Fit Center 9245 is at -5.935472 -0.046478 4.501589 ESP Fit Center 9246 is at -6.345896 0.063495 4.501589 ESP Fit Center 9247 is at -6.756320 -0.046478 4.501589 ESP Fit Center 9248 is at -7.056771 -0.346930 4.501589 ESP Fit Center 9249 is at -7.166744 -0.757354 4.501589 ESP Fit Center 9250 is at -7.056771 -1.167778 4.501589 ESP Fit Center 9251 is at -6.756320 -1.468229 4.501589 ESP Fit Center 9252 is at -6.345896 -1.578202 4.501589 ESP Fit Center 9253 is at -5.935472 -1.468229 4.501589 ESP Fit Center 9254 is at -5.635020 -1.167778 4.501589 ESP Fit Center 9255 is at -5.145896 -0.757354 4.324788 ESP Fit Center 9256 is at -5.218265 -0.346930 4.324788 ESP Fit Center 9257 is at -5.426642 0.013991 4.324788 ESP Fit Center 9258 is at -5.745896 0.281877 4.324788 ESP Fit Center 9259 is at -6.137518 0.424416 4.324788 ESP Fit Center 9260 is at -6.554274 0.424416 4.324788 ESP Fit Center 9261 is at -6.945896 0.281877 4.324788 ESP Fit Center 9262 is at -7.265149 0.013991 4.324788 ESP Fit Center 9263 is at -7.473527 -0.346930 4.324788 ESP Fit Center 9264 is at -7.545896 -0.757354 4.324788 ESP Fit Center 9265 is at -7.473527 -1.167778 4.324788 ESP Fit Center 9266 is at -7.265149 -1.528699 4.324788 ESP Fit Center 9267 is at -6.945896 -1.796584 4.324788 ESP Fit Center 9268 is at -5.745896 -1.796584 4.324788 ESP Fit Center 9269 is at -5.426642 -1.528699 4.324788 ESP Fit Center 9270 is at -5.218265 -1.167778 4.324788 ESP Fit Center 9271 is at -4.803206 -0.757354 4.084833 ESP Fit Center 9272 is at -4.860413 -0.341141 4.084833 ESP Fit Center 9273 is at -5.027791 0.044203 4.084833 ESP Fit Center 9274 is at -5.292928 0.370100 4.084833 ESP Fit Center 9275 is at -5.636158 0.612378 4.084833 ESP Fit Center 9276 is at -6.032026 0.753070 4.084833 ESP Fit Center 9277 is at -6.451173 0.781740 4.084833 ESP Fit Center 9278 is at -6.862511 0.696263 4.084833 ESP Fit Center 9279 is at 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3.789017 ESP Fit Center 9298 is at -8.073527 -0.128547 3.789017 ESP Fit Center 9299 is at -8.171971 -0.543916 3.789017 ESP Fit Center 9300 is at -8.171971 -0.970791 3.789017 ESP Fit Center 9301 is at -4.309981 -0.338963 3.446327 ESP Fit Center 9302 is at -6.451168 1.318440 3.446327 ESP Fit Center 9303 is at -6.866867 1.254757 3.446327 ESP Fit Center 9304 is at -7.261238 1.108698 3.446327 ESP Fit Center 9305 is at -7.618134 0.886243 3.446327 ESP Fit Center 9306 is at -7.922945 0.596499 3.446327 ESP Fit Center 9307 is at -8.163191 0.251327 3.446327 ESP Fit Center 9308 is at -8.329037 -0.135139 3.446327 ESP Fit Center 9309 is at -8.413693 -0.547079 3.446327 ESP Fit Center 9310 is at -7.083520 1.373871 3.067175 ESP Fit Center 9311 is at -7.473527 1.195761 3.067175 ESP Fit Center 9312 is at -7.822779 0.947060 3.067175 ESP Fit Center 9313 is at -8.118652 0.636757 3.067175 ESP Fit Center 9314 is at -8.350453 0.276067 3.067175 ESP Fit Center 9315 is at -8.509804 -0.121973 3.067175 ESP Fit Center 9316 is at -7.274826 1.415986 2.663082 ESP Fit Center 9317 is at -7.647962 1.215192 2.663082 ESP Fit Center 9318 is at -7.979249 0.951000 2.663082 ESP Fit Center 9319 is at -8.258039 0.631899 2.663082 ESP Fit Center 9320 is at -8.475371 0.268147 2.663082 ESP Fit Center 9321 is at -9.162831 0.209915 1.993553 ESP Fit Center 9322 is at -9.235200 -0.200509 1.993553 ESP Fit Center 9323 is at -9.450173 0.414100 1.753598 ESP Fit Center 9324 is at -9.563522 0.009554 1.753598 ESP Fit Center 9325 is at -9.563522 -0.410572 1.753598 ESP Fit Center 9326 is at -9.450173 -0.815119 1.753598 ESP Fit Center 9327 is at -9.571250 0.809767 1.457782 ESP Fit Center 9328 is at -9.762831 0.428297 1.457782 ESP Fit Center 9329 is at -9.861275 0.012928 1.457782 ESP Fit Center 9330 is at -9.861275 -0.413947 1.457782 ESP Fit Center 9331 is at -9.762831 -0.829316 1.457782 ESP Fit Center 9332 is at -9.612249 1.153343 1.115092 ESP Fit Center 9333 is at -9.852495 0.808172 1.115092 ESP Fit Center 9334 is at -10.018341 0.421705 1.115092 ESP Fit Center 9335 is at -10.102997 0.009765 1.115092 ESP Fit Center 9336 is at -10.102997 -0.410784 1.115092 ESP Fit Center 9337 is at -10.018341 -0.822724 1.115092 ESP Fit Center 9338 is at -9.852495 -1.209190 1.115092 ESP Fit Center 9339 is at -9.807956 1.193601 0.735940 ESP Fit Center 9340 is at -10.039757 0.832912 0.735940 ESP Fit Center 9341 is at -10.199108 0.434872 0.735940 ESP Fit Center 9342 is at -10.280250 0.013867 0.735940 ESP Fit Center 9343 is at -10.280250 -0.414886 0.735940 ESP Fit Center 9344 is at -10.199108 -0.835890 0.735940 ESP Fit Center 9345 is at -10.039757 -1.233930 0.735940 ESP Fit Center 9346 is at -9.807956 -1.594620 0.735940 ESP Fit Center 9347 is at -9.668553 1.507844 0.331847 ESP Fit Center 9348 is at -9.947343 1.188744 0.331847 ESP Fit Center 9349 is at -10.164675 0.824992 0.331847 ESP Fit Center 9350 is at -10.313564 0.428279 0.331847 ESP Fit Center 9351 is at -10.389224 0.011357 0.331847 ESP Fit Center 9352 is at 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is at -10.164675 0.824992 -0.501664 ESP Fit Center 9371 is at -10.313564 0.428279 -0.501664 ESP Fit Center 9372 is at -10.389224 0.011357 -0.501664 ESP Fit Center 9373 is at -10.389224 -0.412375 -0.501664 ESP Fit Center 9374 is at -10.313564 -0.829298 -0.501664 ESP Fit Center 9375 is at -10.164675 -1.226010 -0.501664 ESP Fit Center 9376 is at -9.947343 -1.589762 -0.501664 ESP Fit Center 9377 is at -9.668553 -1.908863 -0.501664 ESP Fit Center 9378 is at -9.337266 -2.173055 -0.501664 ESP Fit Center 9379 is at -8.964130 -2.373849 -0.501664 ESP Fit Center 9380 is at -9.807956 1.193601 -0.905757 ESP Fit Center 9381 is at -10.039757 0.832912 -0.905757 ESP Fit Center 9382 is at -10.199108 0.434872 -0.905757 ESP Fit Center 9383 is at -10.280250 0.013867 -0.905757 ESP Fit Center 9384 is at -10.280250 -0.414886 -0.905757 ESP Fit Center 9385 is at -10.199108 -0.835890 -0.905757 ESP Fit Center 9386 is at -10.039757 -1.233930 -0.905757 ESP Fit Center 9387 is at -9.807956 -1.594620 -0.905757 ESP Fit Center 9388 is at -9.512083 -1.904923 -0.905757 ESP Fit Center 9389 is at -9.162831 -2.153624 -0.905757 ESP Fit Center 9390 is at -8.772824 -2.331734 -0.905757 ESP Fit Center 9391 is at -8.356157 -2.432816 -0.905757 ESP Fit Center 9392 is at -9.612249 1.153343 -1.284908 ESP Fit Center 9393 is at -9.852495 0.808172 -1.284908 ESP Fit Center 9394 is at -10.018341 0.421705 -1.284908 ESP Fit Center 9395 is at -10.102997 0.009765 -1.284908 ESP Fit Center 9396 is at -10.102997 -0.410784 -1.284908 ESP Fit Center 9397 is at -10.018341 -0.822724 -1.284908 ESP Fit Center 9398 is at -9.852495 -1.209190 -1.284908 ESP Fit Center 9399 is at -9.612249 -1.554362 -1.284908 ESP Fit Center 9400 is at -9.307438 -1.844106 -1.284908 ESP Fit Center 9401 is at -8.950542 -2.066561 -1.284908 ESP Fit Center 9402 is at -8.556172 -2.212620 -1.284908 ESP Fit Center 9403 is at -9.571250 0.809767 -1.627599 ESP Fit Center 9404 is at -9.762831 0.428297 -1.627599 ESP Fit Center 9405 is at -9.861275 0.012928 -1.627599 ESP Fit Center 9406 is at -9.861275 -0.413947 -1.627599 ESP Fit Center 9407 is at -9.762831 -0.829316 -1.627599 ESP Fit Center 9408 is at -9.571250 -1.210785 -1.627599 ESP Fit Center 9409 is at -9.296860 -1.537791 -1.627599 ESP Fit Center 9410 is at -8.954453 -1.792703 -1.627599 ESP Fit Center 9411 is at -8.562490 -1.961779 -1.627599 ESP Fit Center 9412 is at -9.231882 0.773064 -1.923415 ESP Fit Center 9413 is at -9.450173 0.414100 -1.923415 ESP Fit Center 9414 is at -9.563522 0.009554 -1.923415 ESP Fit Center 9415 is at -9.563522 -0.410572 -1.923415 ESP Fit Center 9416 is at -9.450173 -0.815119 -1.923415 ESP Fit Center 9417 is at -9.231882 -1.174082 -1.923415 ESP Fit Center 9418 is at -8.924839 -1.460841 -1.923415 ESP Fit Center 9419 is at -8.551816 -1.654126 -1.923415 ESP Fit Center 9420 is at -9.162831 0.209915 -2.163369 ESP Fit Center 9421 is at -9.235200 -0.200509 -2.163369 ESP Fit Center 9422 is at -9.162831 -0.610933 -2.163369 ESP Fit Center 9423 is at -8.954453 -0.971854 -2.163369 ESP Fit Center 9424 is at -8.635200 -1.239740 -2.163369 ESP Fit Center 9425 is at -8.243578 -1.382279 -2.163369 ESP Fit Center 9426 is at -8.856048 -0.200509 -2.340171 ESP Fit Center 9427 is at -8.746076 -0.610933 -2.340171 ESP Fit Center 9428 is at -8.445624 -0.911385 -2.340171 ESP Fit Center 9429 is at 3.016368 4.360682 1.552581 ESP Fit Center 9430 is at 2.645176 4.547833 1.552581 ESP Fit Center 9431 is at 2.247695 4.669561 1.552581 ESP Fit Center 9432 is at 1.835358 4.722363 1.552581 ESP Fit Center 9433 is at 1.420029 4.704720 1.552581 ESP Fit Center 9434 is at 1.013657 4.617140 1.552581 ESP Fit Center 9435 is at 0.627930 4.462142 1.552581 ESP Fit Center 9436 is at 0.273946 4.244186 1.552581 ESP Fit Center 9437 is at 2.940613 4.646996 1.202735 ESP Fit Center 9438 is at 2.554454 4.806948 1.202735 ESP Fit Center 9439 is at 2.148026 4.904523 1.202735 ESP Fit Center 9440 is at 1.731339 4.937317 1.202735 ESP Fit Center 9441 is at 1.314651 4.904523 1.202735 ESP Fit Center 9442 is at 0.908224 4.806948 1.202735 ESP Fit Center 9443 is at 0.522064 4.646996 1.202735 ESP Fit Center 9444 is at 0.165681 4.428604 1.202735 ESP Fit Center 9445 is at 2.836907 4.875280 0.827179 ESP Fit Center 9446 is at 2.446326 5.008527 0.827179 ESP Fit Center 9447 is at 2.040507 5.083486 0.827179 ESP Fit Center 9448 is at 1.628099 5.098558 0.827179 ESP Fit Center 9449 is at 1.217891 5.053422 0.827179 ESP Fit Center 9450 is at 2.639000 5.067154 0.432908 ESP Fit Center 9451 is at 2.241387 5.166290 0.432908 ESP Fit Center 9452 is at 2.656228 5.120179 0.027268 ESP Fit Center 9453 is at 1.326644 2.974614 -3.066211 ESP Fit Center 9454 is at 3.792167 3.136064 2.107670 ESP Fit Center 9455 is at 3.091325 4.925885 -1.648602 ESP Fit Center 9456 is at 2.681117 4.880749 -1.648602 ESP Fit Center 9457 is at 3.194565 4.764643 -2.024159 ESP Fit Center 9458 is at 2.777878 4.731849 -2.024159 ESP Fit Center 9459 is at 5.334244 3.296284 -2.374004 ESP Fit Center 9460 is at 5.101461 3.640698 -2.374004 ESP Fit Center 9461 is at 4.813819 3.940818 -2.374004 ESP Fit Center 9462 is at 4.479595 4.188009 -2.374004 ESP Fit Center 9463 is at 4.108403 4.375160 -2.374004 ESP Fit Center 9464 is at 3.710921 4.496887 -2.374004 ESP Fit Center 9465 is at 3.298585 4.549689 -2.374004 ESP Fit Center 9466 is at 2.883256 4.532046 -2.374004 ESP Fit Center 9467 is at 2.476883 4.444466 -2.374004 ESP Fit Center 9468 is at 5.039020 3.286347 -2.691623 ESP Fit Center 9469 is at 4.781358 3.613991 -2.691623 ESP Fit Center 9470 is at 4.466345 3.886952 -2.691623 ESP Fit Center 9471 is at 4.105366 4.095363 -2.691623 ESP Fit Center 9472 is at 3.711469 4.231692 -2.691623 ESP Fit Center 9473 is at 3.298889 4.291012 -2.691623 ESP Fit Center 9474 is at 2.882539 4.271179 -2.691623 ESP Fit Center 9475 is at 2.477466 4.172909 -2.691623 ESP Fit Center 9476 is at 3.648470 1.271104 2.974666 ESP Fit Center 9477 is at 4.257415 1.618285 2.891360 ESP Fit Center 9478 is at 3.852720 1.726723 2.891360 ESP Fit Center 9479 is at 3.448025 1.618285 2.891360 ESP Fit Center 9480 is at 4.450321 1.952409 2.754242 ESP Fit Center 9481 is at 4.060265 2.094378 2.754242 ESP Fit Center 9482 is at 3.645175 2.094378 2.754242 ESP Fit Center 9483 is at 3.255118 1.952409 2.754242 ESP Fit Center 9484 is at 4.916651 2.056525 2.565866 ESP Fit Center 9485 is at 4.569847 2.301326 2.565866 ESP Fit Center 9486 is at 4.169857 2.443482 2.565866 ESP Fit Center 9487 is at 3.746347 2.472451 2.565866 ESP Fit Center 9488 is at 5.078393 2.360307 2.329742 ESP Fit Center 9489 is at 4.739541 2.590054 2.329742 ESP Fit Center 9490 is at 4.359222 2.741587 2.329742 ESP Fit Center 9491 is at 3.955219 2.807820 2.329742 ESP Fit Center 9492 is at 5.124499 2.703297 2.050267 ESP Fit Center 9493 is at 4.763521 2.911708 2.050267 ESP Fit Center 9494 is at 4.369623 3.048037 2.050267 ESP Fit Center 9495 is at 5.471974 2.757163 1.732649 ESP Fit Center 9496 is at 5.137750 3.004354 1.732649 ESP Fit Center 9497 is at 5.418377 3.072276 1.382803 ESP Fit Center 9498 is at 2.643445 -1.456002 -1.377587 ESP Fit Center 9499 is at 2.749311 -1.271148 -1.727433 ESP Fit Center 9500 is at 2.756466 -0.981435 -2.045051 ESP Fit Center 9501 is at 3.135621 -1.154589 -2.045051 ESP Fit Center 9502 is at 2.790245 -0.649701 -2.324526 ESP Fit Center 9503 is at 3.151951 -0.841465 -2.324526 ESP Fit Center 9504 is at 2.953818 -0.356121 -2.560650 ESP Fit Center 9505 is at 3.330726 -0.551418 -2.560650 ESP Fit Center 9506 is at 5.601157 2.702016 1.684991 ESP Fit Center 9507 is at 5.998092 2.845483 1.367373 ESP Fit Center 9508 is at 5.600610 2.967211 1.367373 ESP Fit Center 9509 is at 6.293528 2.944646 1.017527 ESP Fit Center 9510 is at 5.907369 3.104598 1.017527 ESP Fit Center 9511 is at 6.892471 2.744110 0.641971 ESP Fit Center 9512 is at 6.556839 2.984233 0.641971 ESP Fit Center 9513 is at 6.189822 3.172930 0.641971 ESP Fit Center 9514 is at 7.049659 2.754115 0.247700 ESP Fit Center 9515 is at 6.726745 3.006404 0.247700 ESP Fit Center 9516 is at 6.371861 3.211296 0.247700 ESP Fit Center 9517 is at 7.086966 2.795548 -0.157941 ESP Fit Center 9518 is at 6.757922 3.052626 -0.157941 ESP Fit Center 9519 is at 6.396302 3.261407 -0.157941 ESP Fit Center 9520 is at 3.461997 -0.404768 -2.689802 ESP Fit Center 9521 is at 3.709753 -0.730685 -2.689802 ESP Fit Center 9522 is at 3.875113 -0.412398 -2.925926 ESP Fit Center 9523 is at 4.185353 -0.702142 -2.925926 ESP Fit Center 9524 is at 4.168675 -0.196951 -3.114302 ESP Fit Center 9525 is at 4.486652 -0.463765 -3.114302 ESP Fit Center 9526 is at 4.383301 0.166616 -3.251420 ESP Fit Center 9527 is at 4.679559 -0.129641 -3.251420 ESP Fit Center 9528 is at 5.084254 -0.238079 -3.251420 ESP Fit Center 9529 is at 5.488949 -0.129641 -3.251420 ESP Fit Center 9530 is at 4.675754 0.571311 -3.334726 ESP Fit Center 9531 is at 4.880004 0.217540 -3.334726 ESP Fit Center 9532 is at 5.288504 0.217540 -3.334726 ESP Fit Center 9533 is at 6.647582 -0.704121 3.826721 ESP Fit Center 9534 is at 6.536354 -0.289012 3.826721 ESP Fit Center 9535 is at 6.232474 0.014869 3.826721 ESP Fit Center 9536 is at 6.536354 -1.119229 3.826721 ESP Fit Center 9537 is at 6.433002 0.362193 3.706653 ESP Fit Center 9538 is at 6.031174 0.508446 3.706653 ESP Fit Center 9539 is at 6.433002 -1.770434 3.706653 ESP Fit Center 9540 is at 6.760575 -1.495567 3.706653 ESP Fit Center 9541 is at 6.974383 -1.125241 3.706653 ESP Fit Center 9542 is at 6.235533 0.856504 3.540837 ESP Fit Center 9543 is at 5.817365 0.911557 3.540837 ESP Fit Center 9544 is at 6.625204 -2.103338 3.540837 ESP Fit Center 9545 is at 6.959821 -1.846577 3.540837 ESP Fit Center 9546 is at 7.216583 -1.511959 3.540837 ESP Fit Center 9547 is at 6.428673 1.177290 3.331516 ESP Fit Center 9548 is at 6.024147 1.263275 3.331516 ESP Fit Center 9549 is at 5.610584 1.263275 3.331516 ESP Fit Center 9550 is at 6.806481 -2.417320 3.331516 ESP Fit Center 9551 is at 7.141061 -2.174234 3.331516 ESP Fit Center 9552 is at 7.417789 -1.866896 3.331516 ESP Fit Center 9553 is at 6.127986 1.588972 3.081519 ESP Fit Center 9554 is at 5.713546 1.607585 3.081519 ESP Fit Center 9555 is at 5.302444 1.551897 3.081519 ESP Fit Center 9556 is at 6.532442 -2.904899 3.081519 ESP Fit Center 9557 is at 6.913914 -2.741850 3.081519 ESP Fit Center 9558 is at 7.260143 -2.513306 3.081519 ESP Fit Center 9559 is at 7.559999 -2.226614 3.081519 ESP Fit Center 9560 is at 6.226996 1.882186 2.794229 ESP Fit Center 9561 is at 5.817365 1.914425 2.794229 ESP Fit Center 9562 is at 5.407735 1.882186 2.794229 ESP Fit Center 9563 is at 5.008190 1.786264 2.794229 ESP Fit Center 9564 is at 6.626540 -3.194505 2.794229 ESP Fit Center 9565 is at 7.006160 -3.037261 2.794229 ESP Fit Center 9566 is at 7.356507 -2.822568 2.794229 ESP Fit Center 9567 is at 7.668956 -2.555712 2.794229 ESP Fit Center 9568 is at 7.935813 -2.243263 2.794229 ESP Fit Center 9569 is at 6.228320 2.154131 2.473530 ESP Fit Center 9570 is at 5.817365 2.183523 2.473530 ESP Fit Center 9571 is at 5.406411 2.154131 2.473530 ESP Fit Center 9572 is at 6.630908 -3.474794 2.473530 ESP Fit Center 9573 is at 7.016936 -3.330813 2.473530 ESP Fit Center 9574 is at 7.378543 -3.133361 2.473530 ESP Fit Center 9575 is at 7.708370 -2.886456 2.473530 ESP Fit Center 9576 is at 7.999701 -2.595125 2.473530 ESP Fit Center 9577 is at 6.540109 2.328641 2.123759 ESP Fit Center 9578 is at 6.129433 2.397913 2.123759 ESP Fit Center 9579 is at 5.713188 2.411830 2.123759 ESP Fit Center 9580 is at 6.129433 -3.806154 2.123759 ESP Fit Center 9581 is at 6.540109 -3.736882 2.123759 ESP Fit Center 9582 is at 6.937888 -3.613490 2.123759 ESP Fit Center 9583 is at 7.315671 -3.438180 2.123759 ESP Fit Center 9584 is at 7.666717 -3.214081 2.123759 ESP Fit Center 9585 is at 7.984761 -2.945191 2.123759 ESP Fit Center 9586 is at 8.264128 -2.636309 2.123759 ESP Fit Center 9587 is at 6.436769 2.542907 1.749647 ESP Fit Center 9588 is at 6.024924 2.594935 1.749647 ESP Fit Center 9589 is at 6.024924 -4.003176 1.749647 ESP Fit Center 9590 is at 6.436769 -3.951148 1.749647 ESP Fit Center 9591 is at 6.838845 -3.847912 1.749647 ESP Fit Center 9592 is at 7.224812 -3.695097 1.749647 ESP Fit Center 9593 is at 7.588583 -3.495112 1.749647 ESP Fit Center 9594 is at 7.924420 -3.251112 1.749647 ESP Fit Center 9595 is at 8.227028 -2.966944 1.749647 ESP Fit Center 9596 is at 8.491634 -2.647091 1.749647 ESP Fit Center 9597 is at 6.642708 2.644427 1.356251 ESP Fit Center 9598 is at 5.401663 -4.127737 1.356251 ESP Fit Center 9599 is at 5.817365 -4.152883 1.356251 ESP Fit Center 9600 is at 6.233068 -4.127737 1.356251 ESP Fit Center 9601 is at 8.398801 -2.991073 1.356251 ESP Fit Center 9602 is at 8.655641 -2.663241 1.356251 ESP Fit Center 9603 is at 6.834171 2.692247 0.948893 ESP Fit Center 9604 is at 5.201729 -4.195567 0.948893 ESP Fit Center 9605 is at 5.611224 -4.243430 0.948893 ESP Fit Center 9606 is at 8.779427 -2.652299 0.948893 ESP Fit Center 9607 is at 7.240840 2.595865 0.533081 ESP Fit Center 9608 is at 4.393890 -4.004106 0.533081 ESP Fit Center 9609 is at 4.786620 -4.147048 0.533081 ESP Fit Center 9610 is at 5.193289 -4.243430 0.533081 ESP Fit Center 9611 is at 9.029000 -2.317064 0.533081 ESP Fit Center 9612 is at 7.614320 2.408296 0.114438 ESP Fit Center 9613 is at 3.671231 -3.586879 0.114438 ESP Fit Center 9614 is at 4.020411 -3.816537 0.114438 ESP Fit Center 9615 is at 4.393890 -4.004106 0.114438 ESP Fit Center 9616 is at 4.786620 -4.147048 0.114438 ESP Fit Center 9617 is at 9.029000 -2.317064 0.114438 ESP Fit Center 9618 is at 9.194535 -1.933310 0.114438 ESP Fit Center 9619 is at 7.934476 2.139653 -0.301374 ESP Fit Center 9620 is at 7.590019 2.366206 -0.301374 ESP Fit Center 9621 is at 2.649162 -2.295252 -0.301374 ESP Fit Center 9622 is at 2.855304 -2.652299 -0.301374 ESP Fit Center 9623 is at 3.101502 -2.983001 -0.301374 ESP Fit Center 9624 is at 3.384427 -3.282884 -0.301374 ESP Fit Center 9625 is at 3.700254 -3.547894 -0.301374 ESP Fit Center 9626 is at 4.044711 -3.774447 -0.301374 ESP Fit Center 9627 is at 4.413141 -3.959479 -0.301374 ESP Fit Center 9628 is at 9.148865 -1.916687 -0.301374 ESP Fit Center 9629 is at 9.267109 -1.521725 -0.301374 ESP Fit Center 9630 is at 8.104318 1.877315 -0.708732 ESP Fit Center 9631 is at 7.776486 2.134155 -0.708732 ESP Fit Center 9632 is at 2.592717 -1.927068 -0.708732 ESP Fit Center 9633 is at 2.763638 -2.306840 -0.708732 ESP Fit Center 9634 is at 2.979090 -2.663241 -0.708732 ESP Fit Center 9635 is at 3.235930 -2.991073 -0.708732 ESP Fit Center 9636 is at 3.530413 -3.285556 -0.708732 ESP Fit Center 9637 is at 3.858245 -3.542396 -0.708732 ESP Fit Center 9638 is at 4.214646 -3.757848 -0.708732 ESP Fit Center 9639 is at 9.042014 -1.927068 -0.708732 ESP Fit Center 9640 is at 9.165913 -1.529463 -0.708732 ESP Fit Center 9641 is at 9.240982 -1.119823 -0.708732 ESP Fit Center 9642 is at 9.122943 -0.704121 -1.102128 ESP Fit Center 9643 is at 9.096878 -0.289822 -1.102128 ESP Fit Center 9644 is at 9.019092 0.117943 -1.102128 ESP Fit Center 9645 is at 8.890814 0.512744 -1.102128 ESP Fit Center 9646 is at 8.714065 0.888354 -1.102128 ESP Fit Center 9647 is at 8.491634 1.238849 -1.102128 ESP Fit Center 9648 is at 8.227028 1.558703 -1.102128 ESP Fit Center 9649 is at 7.924420 1.842871 -1.102128 ESP Fit Center 9650 is at 2.743917 -1.920985 -1.102128 ESP Fit Center 9651 is at 2.920665 -2.296595 -1.102128 ESP Fit Center 9652 is at 3.143097 -2.647091 -1.102128 ESP Fit Center 9653 is at 3.407703 -2.966944 -1.102128 ESP Fit Center 9654 is at 3.710311 -3.251112 -1.102128 ESP Fit Center 9655 is at 9.019092 -1.526184 -1.102128 ESP Fit Center 9656 is at 9.096878 -1.118419 -1.102128 ESP Fit Center 9657 is at 8.935057 -0.704121 -1.476241 ESP Fit Center 9658 is at 8.907239 -0.288573 -1.476241 ESP Fit Center 9659 is at 8.824283 0.119559 -1.476241 ESP Fit Center 9660 is at 8.687668 0.512993 -1.476241 ESP Fit Center 9661 is at 8.499832 0.884707 -1.476241 ESP Fit Center 9662 is at 8.264128 1.228068 -1.476241 ESP Fit Center 9663 is at 7.984761 1.536950 -1.476241 ESP Fit Center 9664 is at 2.872179 -1.726801 -1.476241 ESP Fit Center 9665 is at 3.034767 -2.110231 -1.476241 ESP Fit Center 9666 is at 3.247011 -2.468569 -1.476241 ESP Fit Center 9667 is at 3.505123 -2.795420 -1.476241 ESP Fit Center 9668 is at 3.804497 -3.084952 -1.476241 ESP Fit Center 9669 is at 8.907239 -1.119668 -1.476241 ESP Fit Center 9670 is at 8.705009 -0.704121 -1.826011 ESP Fit Center 9671 is at 8.675617 -0.293166 -1.826011 ESP Fit Center 9672 is at 8.588039 0.109423 -1.826011 ESP Fit Center 9673 is at 8.444058 0.495450 -1.826011 ESP Fit Center 9674 is at 8.246606 0.857057 -1.826011 ESP Fit Center 9675 is at 7.999701 1.186884 -1.826011 ESP Fit Center 9676 is at 3.046692 -1.517664 -1.826011 ESP Fit Center 9677 is at 3.190672 -1.903691 -1.826011 ESP Fit Center 9678 is at 3.388125 -2.265298 -1.826011 ESP Fit Center 9679 is at 3.635030 -2.595125 -1.826011 ESP Fit Center 9680 is at 8.435910 -0.704121 -2.146710 ESP Fit Center 9681 is at 8.403672 -0.294490 -2.146710 ESP Fit Center 9682 is at 8.307750 0.105054 -2.146710 ESP Fit Center 9683 is at 8.150506 0.484674 -2.146710 ESP Fit Center 9684 is at 7.935813 0.835022 -2.146710 ESP Fit Center 9685 is at 3.231059 -1.113751 -2.146710 ESP Fit Center 9686 is at 3.326981 -1.513295 -2.146710 ESP Fit Center 9687 is at 3.484224 -1.892915 -2.146710 ESP Fit Center 9688 is at 3.698918 -2.243263 -2.146710 ESP Fit Center 9689 is at 8.094213 -0.290934 -2.434001 ESP Fit Center 9690 is at 7.983846 0.108973 -2.434001 ESP Fit Center 9691 is at 7.803846 0.482747 -2.434001 ESP Fit Center 9692 is at 3.586721 -1.319739 -2.434001 ESP Fit Center 9693 is at 3.732491 -1.708143 -2.434001 ESP Fit Center 9694 is at 3.945271 -2.064276 -2.434001 ESP Fit Center 9695 is at 7.752368 -0.292823 -2.683997 ESP Fit Center 9696 is at 7.624570 0.100499 -2.683997 ESP Fit Center 9697 is at 7.417789 0.458655 -2.683997 ESP Fit Center 9698 is at 3.882362 -1.115418 -2.683997 ESP Fit Center 9699 is at 4.010160 -1.508740 -2.683997 ESP Fit Center 9700 is at 7.377989 -0.285953 -2.893318 ESP Fit Center 9701 is at 7.216583 0.103718 -2.893318 ESP Fit Center 9702 is at 4.256741 -1.122289 -2.893318 ESP Fit Center 9703 is at 6.974383 -0.283001 -3.059134 ESP Fit Center 9704 is at 6.760575 0.087326 -3.059134 ESP Fit Center 9705 is at 4.586093 -0.704121 -3.059134 ESP Fit Center 9706 is at 4.660348 -1.125241 -3.059134 ESP Fit Center 9707 is at 6.536354 -0.289012 -3.179202 ESP Fit Center 9708 is at 6.232474 0.014869 -3.179202 ESP Fit Center 9709 is at 4.987148 -0.704121 -3.179202 ESP Fit Center 9710 is at 6.026333 -0.342179 -3.251899 ESP Fit Center 9711 is at 5.608398 -0.342179 -3.251899 ESP Fit Center 9712 is at 1.278639 0.134206 2.309063 ESP Fit Center 9713 is at 1.070261 -0.226715 2.272601 ESP Fit Center 9714 is at 1.487017 -0.226715 2.272601 ESP Fit Center 9715 is at 0.868215 -0.576669 2.164325 ESP Fit Center 9716 is at 1.278639 -0.686642 2.164325 ESP Fit Center 9717 is at 0.678639 -0.905024 1.987524 ESP Fit Center 9718 is at 1.070261 -1.047563 1.987524 ESP Fit Center 9719 is at 1.487017 -1.047563 1.987524 ESP Fit Center 9720 is at 0.389000 -1.126125 1.747569 ESP Fit Center 9721 is at 0.762024 -1.319411 1.747569 ESP Fit Center 9722 is at 1.173362 -1.404888 1.747569 ESP Fit Center 9723 is at 1.592509 -1.376217 1.747569 ESP Fit Center 9724 is at 0.359386 -1.457987 1.451753 ESP Fit Center 9725 is at 0.751349 -1.627064 1.451753 ESP Fit Center 9726 is at 1.171739 -1.701190 1.451753 ESP Fit Center 9727 is at 1.597892 -1.676369 1.451753 ESP Fit Center 9728 is at 2.006834 -1.553940 1.451753 ESP Fit Center 9729 is at 0.757668 -1.877904 1.109063 ESP Fit Center 9730 is at 1.173367 -1.941587 1.109063 ESP Fit Center 9731 is at 1.593376 -1.920287 1.109063 ESP Fit Center 9732 is at 2.000499 -1.814875 1.109063 ESP Fit Center 9733 is at 0.957682 -2.098101 0.729911 ESP Fit Center 9734 is at 1.385949 -2.118502 0.729911 ESP Fit Center 9735 is at 1.810337 -2.057484 0.729911 ESP Fit Center 9736 is at 2.215509 -1.917253 0.729911 ESP Fit Center 9737 is at 1.172599 -2.226953 0.325818 ESP Fit Center 9738 is at 1.595905 -2.207942 0.325818 ESP Fit Center 9739 is at 2.009013 -2.113653 0.325818 ESP Fit Center 9740 is at 1.278639 -2.265794 -0.090937 ESP Fit Center 9741 is at 1.695395 -2.229332 -0.090937 ESP Fit Center 9742 is at 2.099487 -2.121056 -0.090937 ESP Fit Center 9743 is at 1.595905 -2.207942 -0.507693 ESP Fit Center 9744 is at 2.009013 -2.113653 -0.507693 ESP Fit Center 9745 is at 2.398646 -1.947115 -0.507693 ESP Fit Center 9746 is at 1.810337 -2.057484 -0.911786 ESP Fit Center 9747 is at 2.215509 -1.917253 -0.911786 ESP Fit Center 9748 is at 2.586820 -1.702876 -0.911786 ESP Fit Center 9749 is at 2.000499 -1.814875 -1.290937 ESP Fit Center 9750 is at 2.378070 -1.629668 -1.290937 ESP Fit Center 9751 is at 2.006834 -1.553940 -1.633628 ESP Fit Center 9752 is at 2.376519 -1.340503 -1.633628 ESP Fit Center 9753 is at 1.832621 -1.152464 -2.473457 ESP Fit Center 9754 is at 2.203931 -0.938088 -2.473457 ESP Fit Center 9755 is at 2.527961 -0.657315 -2.473457 ESP Fit Center 9756 is at -0.019591 2.765046 -2.852609 ESP Fit Center 9757 is at -0.376488 2.542591 -2.852609 ESP Fit Center 9758 is at 1.617611 -1.050087 -2.852609 ESP Fit Center 9759 is at 1.995182 -0.864880 -2.852609 ESP Fit Center 9760 is at 2.327742 -0.607459 -2.852609 ESP Fit Center 9761 is at 2.601676 -0.288364 -2.852609 ESP Fit Center 9762 is at 1.215004 2.709570 -3.195299 ESP Fit Center 9763 is at 0.788851 2.734391 -3.195299 ESP Fit Center 9764 is at 0.368461 2.660264 -3.195299 ESP Fit Center 9765 is at -0.023502 2.491188 -3.195299 ESP Fit Center 9766 is at -0.365909 2.236276 -3.195299 ESP Fit Center 9767 is at -0.640299 1.909270 -3.195299 ESP Fit Center 9768 is at -0.831880 1.527801 -3.195299 ESP Fit Center 9769 is at 1.215004 -0.911581 -3.195299 ESP Fit Center 9770 is at 1.623946 -0.789152 -3.195299 ESP Fit Center 9771 is at 1.993631 -0.575714 -3.195299 ESP Fit Center 9772 is at 2.304129 -0.282775 -3.195299 ESP Fit Center 9773 is at 2.538700 0.073874 -3.195299 ESP Fit Center 9774 is at 1.605489 2.268726 -3.491115 ESP Fit Center 9775 is at 1.209620 2.409418 -3.491115 ESP Fit Center 9776 is at 0.790474 2.438088 -3.491115 ESP Fit Center 9777 is at 0.379135 2.352611 -3.491115 ESP Fit Center 9778 is at 0.006112 2.159326 -3.491115 ESP Fit Center 9779 is at -0.300931 1.872568 -3.491115 ESP Fit Center 9780 is at -0.519222 1.513604 -3.491115 ESP Fit Center 9781 is at -0.632571 1.109057 -3.491115 ESP Fit Center 9782 is at 0.790474 -0.640100 -3.491115 ESP Fit Center 9783 is at 1.209620 -0.611429 -3.491115 ESP Fit Center 9784 is at 1.605489 -0.470738 -3.491115 ESP Fit Center 9785 is at 1.948719 -0.228459 -3.491115 ESP Fit Center 9786 is at 2.213855 0.097437 -3.491115 ESP Fit Center 9787 is at 2.381234 0.482782 -3.491115 ESP Fit Center 9788 is at 2.095751 0.898994 -3.731070 ESP Fit Center 9789 is at 2.023382 1.309419 -3.731070 ESP Fit Center 9790 is at 1.815004 1.670339 -3.731070 ESP Fit Center 9791 is at 1.495751 1.938225 -3.731070 ESP Fit Center 9792 is at 1.104129 2.080764 -3.731070 ESP Fit Center 9793 is at 0.687373 2.080764 -3.731070 ESP Fit Center 9794 is at 0.295751 1.938225 -3.731070 ESP Fit Center 9795 is at -0.023502 1.670339 -3.731070 ESP Fit Center 9796 is at -0.231880 1.309419 -3.731070 ESP Fit Center 9797 is at -0.304249 0.898994 -3.731070 ESP Fit Center 9798 is at -0.231880 0.488570 -3.731070 ESP Fit Center 9799 is at -0.023502 0.127649 -3.731070 ESP Fit Center 9800 is at 0.295751 -0.140236 -3.731070 ESP Fit Center 9801 is at 0.687373 -0.282775 -3.731070 ESP Fit Center 9802 is at 1.104129 -0.282775 -3.731070 ESP Fit Center 9803 is at 1.495751 -0.140236 -3.731070 ESP Fit Center 9804 is at 1.815004 0.127649 -3.731070 ESP Fit Center 9805 is at 2.023382 0.488570 -3.731070 ESP Fit Center 9806 is at 1.716599 0.898994 -3.907871 ESP Fit Center 9807 is at 1.606626 1.309419 -3.907871 ESP Fit Center 9808 is at 1.306175 1.609870 -3.907871 ESP Fit Center 9809 is at 0.895751 1.719843 -3.907871 ESP Fit Center 9810 is at 0.485327 1.609870 -3.907871 ESP Fit Center 9811 is at 0.184875 1.309419 -3.907871 ESP Fit Center 9812 is at 0.074903 0.898994 -3.907871 ESP Fit Center 9813 is at 0.184875 0.488570 -3.907871 ESP Fit Center 9814 is at 0.485327 0.188119 -3.907871 ESP Fit Center 9815 is at 0.895751 0.078146 -3.907871 ESP Fit Center 9816 is at 1.306175 0.188119 -3.907871 ESP Fit Center 9817 is at 1.606626 0.488570 -3.907871 ESP Fit Center 9818 is at 1.312507 0.898994 -4.016147 ESP Fit Center 9819 is at 1.104129 1.259915 -4.016147 ESP Fit Center 9820 is at 0.687373 1.259915 -4.016147 ESP Fit Center 9821 is at 0.478995 0.898994 -4.016147 ESP Fit Center 9822 is at 0.687373 0.538073 -4.016147 ESP Fit Center 9823 is at 1.104129 0.538073 -4.016147 ESP Fit Center 9824 is at 0.895751 0.898994 -4.052609 ESP Fit Center 9825 is at 0.777040 4.923838 0.881269 ESP Fit Center 9826 is at 0.385077 4.754761 0.881269 ESP Fit Center 9827 is at 1.619067 5.217060 0.538579 ESP Fit Center 9828 is at 1.199058 5.238361 0.538579 ESP Fit Center 9829 is at 0.783358 5.174678 0.538579 ESP Fit Center 9830 is at 0.388988 5.028619 0.538579 ESP Fit Center 9831 is at 0.032092 4.806164 0.538579 ESP Fit Center 9832 is at -0.272719 4.516420 0.538579 ESP Fit Center 9833 is at 2.241200 5.214026 0.159427 ESP Fit Center 9834 is at 1.836028 5.354258 0.159427 ESP Fit Center 9835 is at 1.411640 5.415275 0.159427 ESP Fit Center 9836 is at 0.983373 5.394875 0.159427 ESP Fit Center 9837 is at 0.566706 5.293792 0.159427 ESP Fit Center 9838 is at 0.176699 5.115682 0.159427 ESP Fit Center 9839 is at -0.172553 4.866981 0.159427 ESP Fit Center 9840 is at -0.468426 4.556678 0.159427 ESP Fit Center 9841 is at 2.424337 5.243889 -0.244666 ESP Fit Center 9842 is at 2.034704 5.410426 -0.244666 ESP Fit Center 9843 is at 1.621595 5.504716 -0.244666 ESP Fit Center 9844 is at 1.198290 5.523726 -0.244666 ESP Fit Center 9845 is at 0.778393 5.466847 -0.244666 ESP Fit Center 9846 is at 0.375400 5.335907 -0.244666 ESP Fit Center 9847 is at 0.002264 5.135114 -0.244666 ESP Fit Center 9848 is at -0.329023 4.870921 -0.244666 ESP Fit Center 9849 is at -0.607813 4.551821 -0.244666 ESP Fit Center 9850 is at 2.504330 5.241029 -0.661421 ESP Fit Center 9851 is at 2.125178 5.417830 -0.661421 ESP Fit Center 9852 is at 1.721086 5.526106 -0.661421 ESP Fit Center 9853 is at 1.304330 5.562568 -0.661421 ESP Fit Center 9854 is at 0.887574 5.526106 -0.661421 ESP Fit Center 9855 is at 0.483482 5.417830 -0.661421 ESP Fit Center 9856 is at 0.104330 5.241029 -0.661421 ESP Fit Center 9857 is at -0.238360 5.001074 -0.661421 ESP Fit Center 9858 is at -0.534177 4.705258 -0.661421 ESP Fit Center 9859 is at -0.774131 4.362568 -0.661421 ESP Fit Center 9860 is at 2.424337 5.243889 -1.078177 ESP Fit Center 9861 is at 2.034704 5.410426 -1.078177 ESP Fit Center 9862 is at 1.621595 5.504716 -1.078177 ESP Fit Center 9863 is at 1.198290 5.523726 -1.078177 ESP Fit Center 9864 is at 0.778393 5.466847 -1.078177 ESP Fit Center 9865 is at 0.375400 5.335907 -1.078177 ESP Fit Center 9866 is at 0.002264 5.135114 -1.078177 ESP Fit Center 9867 is at -0.329023 4.870921 -1.078177 ESP Fit Center 9868 is at -0.607813 4.551821 -1.078177 ESP Fit Center 9869 is at -0.825145 4.188069 -1.078177 ESP Fit Center 9870 is at 2.612510 4.999650 -1.482270 ESP Fit Center 9871 is at 2.241200 5.214026 -1.482270 ESP Fit Center 9872 is at 1.836028 5.354258 -1.482270 ESP Fit Center 9873 is at 1.411640 5.415275 -1.482270 ESP Fit Center 9874 is at 0.983373 5.394875 -1.482270 ESP Fit Center 9875 is at 0.566706 5.293792 -1.482270 ESP Fit Center 9876 is at 0.176699 5.115682 -1.482270 ESP Fit Center 9877 is at -0.172553 4.866981 -1.482270 ESP Fit Center 9878 is at -0.468426 4.556678 -1.482270 ESP Fit Center 9879 is at -0.700227 4.195989 -1.482270 ESP Fit Center 9880 is at 2.403761 4.926442 -1.861421 ESP Fit Center 9881 is at 2.026190 5.111649 -1.861421 ESP Fit Center 9882 is at 1.619067 5.217060 -1.861421 ESP Fit Center 9883 is at 1.199058 5.238361 -1.861421 ESP Fit Center 9884 is at 0.783358 5.174678 -1.861421 ESP Fit Center 9885 is at 0.388988 5.028619 -1.861421 ESP Fit Center 9886 is at 0.032092 4.806164 -1.861421 ESP Fit Center 9887 is at -0.272719 4.516420 -1.861421 ESP Fit Center 9888 is at -0.512965 4.171249 -1.861421 ESP Fit Center 9889 is at -0.678811 3.784782 -1.861421 ESP Fit Center 9890 is at 2.402210 4.637276 -2.204112 ESP Fit Center 9891 is at 2.032525 4.850714 -2.204112 ESP Fit Center 9892 is at 1.623583 4.973143 -2.204112 ESP Fit Center 9893 is at 1.197430 4.997964 -2.204112 ESP Fit Center 9894 is at 0.777040 4.923838 -2.204112 ESP Fit Center 9895 is at 0.385077 4.754761 -2.204112 ESP Fit Center 9896 is at 0.042670 4.499849 -2.204112 ESP Fit Center 9897 is at -0.231720 4.172844 -2.204112 ESP Fit Center 9898 is at -0.423301 3.791374 -2.204112 ESP Fit Center 9899 is at 2.014068 4.532299 -2.499928 ESP Fit Center 9900 is at 1.618200 4.672991 -2.499928 ESP Fit Center 9901 is at 1.199053 4.701661 -2.499928 ESP Fit Center 9902 is at 0.787714 4.616184 -2.499928 ESP Fit Center 9903 is at 0.414691 4.422899 -2.499928 ESP Fit Center 9904 is at 0.107648 4.136141 -2.499928 ESP Fit Center 9905 is at -0.110643 3.777177 -2.499928 ESP Fit Center 9906 is at -0.223992 3.372631 -2.499928 ESP Fit Center 9907 is at 1.904330 4.201798 -2.739882 ESP Fit Center 9908 is at 1.512708 4.344337 -2.739882 ESP Fit Center 9909 is at 1.095952 4.344337 -2.739882 ESP Fit Center 9910 is at 0.704330 4.201798 -2.739882 ESP Fit Center 9911 is at 0.385077 3.933913 -2.739882 ESP Fit Center 9912 is at 0.176699 3.572992 -2.739882 ESP Fit Center 9913 is at 0.104330 3.162568 -2.739882 ESP Fit Center 9914 is at 1.714754 3.873443 -2.916684 ESP Fit Center 9915 is at 1.304330 3.983416 -2.916684 ESP Fit Center 9916 is at 0.893906 3.873443 -2.916684 ESP Fit Center 9917 is at 0.593454 3.572992 -2.916684 ESP Fit Center 9918 is at 0.483482 3.162568 -2.916684 ESP Fit Center 9919 is at 1.512708 3.523489 -3.024960 ESP Fit Center 9920 is at 1.095952 3.523489 -3.024960 ESP Fit Center 9921 is at 0.887574 3.162568 -3.024960 ESP Fit Center 9922 is at 1.304330 3.162568 -3.061421 ESP Fit Center 9923 is at 1.709271 2.405397 3.312925 ESP Fit Center 9924 is at 2.126026 2.405397 3.276463 ESP Fit Center 9925 is at 1.917649 2.766318 3.276463 ESP Fit Center 9926 is at 1.500893 2.766318 3.276463 ESP Fit Center 9927 is at 1.292515 2.405397 3.276463 ESP Fit Center 9928 is at 1.500893 2.044476 3.276463 ESP Fit Center 9929 is at 1.917649 2.044476 3.276463 ESP Fit Center 9930 is at 2.530119 2.405397 3.168187 ESP Fit Center 9931 is at 2.420146 2.815822 3.168187 ESP Fit Center 9932 is at 2.119695 3.116273 3.168187 ESP Fit Center 9933 is at 1.709271 3.226246 3.168187 ESP Fit Center 9934 is at 1.298847 3.116273 3.168187 ESP Fit Center 9935 is at 0.998395 2.815822 3.168187 ESP Fit Center 9936 is at 0.888423 2.405397 3.168187 ESP Fit Center 9937 is at 0.998395 1.994973 3.168187 ESP Fit Center 9938 is at 1.298847 1.694522 3.168187 ESP Fit Center 9939 is at 1.709271 1.584549 3.168187 ESP Fit Center 9940 is at 2.119695 1.694522 3.168187 ESP Fit Center 9941 is at 2.420146 1.994973 3.168187 ESP Fit Center 9942 is at 2.909271 2.405397 2.991385 ESP Fit Center 9943 is at 2.836902 2.815822 2.991385 ESP Fit Center 9944 is at 2.628524 3.176743 2.991385 ESP Fit Center 9945 is at 2.309271 3.444628 2.991385 ESP Fit Center 9946 is at 1.917649 3.587167 2.991385 ESP Fit Center 9947 is at 1.500893 3.587167 2.991385 ESP Fit Center 9948 is at 1.109271 3.444628 2.991385 ESP Fit Center 9949 is at 0.790018 3.176743 2.991385 ESP Fit Center 9950 is at 0.581640 2.815822 2.991385 ESP Fit Center 9951 is at 0.509271 2.405397 2.991385 ESP Fit Center 9952 is at 0.581640 1.994973 2.991385 ESP Fit Center 9953 is at 0.790018 1.634052 2.991385 ESP Fit Center 9954 is at 1.109271 1.366167 2.991385 ESP Fit Center 9955 is at 1.500893 1.223628 2.991385 ESP Fit Center 9956 is at 1.917649 1.223628 2.991385 ESP Fit Center 9957 is at 2.309271 1.366167 2.991385 ESP Fit Center 9958 is at 2.628524 1.634052 2.991385 ESP Fit Center 9959 is at 2.836902 1.994973 2.991385 ESP Fit Center 9960 is at 3.251961 2.405397 2.751431 ESP Fit Center 9961 is at 3.194754 2.821610 2.751431 ESP Fit Center 9962 is at 3.027375 3.206954 2.751431 ESP Fit Center 9963 is at 2.762239 3.532851 2.751431 ESP Fit Center 9964 is at 2.419009 3.775129 2.751431 ESP Fit Center 9965 is at 2.023140 3.915821 2.751431 ESP Fit Center 9966 is at 1.603994 3.944491 2.751431 ESP Fit Center 9967 is at 1.192655 3.859014 2.751431 ESP Fit Center 9968 is at 0.819632 3.665729 2.751431 ESP Fit Center 9969 is at 0.512589 3.378971 2.751431 ESP Fit Center 9970 is at 0.294298 3.020007 2.751431 ESP Fit Center 9971 is at 0.180949 2.615460 2.751431 ESP Fit Center 9972 is at 0.180949 2.195334 2.751431 ESP Fit Center 9973 is at 0.294298 1.790788 2.751431 ESP Fit Center 9974 is at 0.512589 1.431824 2.751431 ESP Fit Center 9975 is at 0.819632 1.145066 2.751431 ESP Fit Center 9976 is at 1.192655 0.951781 2.751431 ESP Fit Center 9977 is at 1.603994 0.866304 2.751431 ESP Fit Center 9978 is at 2.023140 0.894974 2.751431 ESP Fit Center 9979 is at 3.194754 1.989185 2.751431 ESP Fit Center 9980 is at 3.498220 2.829386 2.455615 ESP Fit Center 9981 is at 3.352220 3.230518 2.455615 ESP Fit Center 9982 is at 3.117649 3.587167 2.455615 ESP Fit Center 9983 is at 2.807151 3.880106 2.455615 ESP Fit Center 9984 is at 2.437466 4.093544 2.455615 ESP Fit Center 9985 is at 2.028524 4.215973 2.455615 ESP Fit Center 9986 is at 1.602371 4.240794 2.455615 ESP Fit Center 9987 is at 1.181981 4.166668 2.455615 ESP Fit Center 9988 is at 0.790018 3.997591 2.455615 ESP Fit Center 9989 is at 0.447611 3.742679 2.455615 ESP Fit Center 9990 is at 0.173221 3.415673 2.455615 ESP Fit Center 9991 is at -0.018360 3.034204 2.455615 ESP Fit Center 9992 is at 1.181981 0.644127 2.455615 ESP Fit Center 9993 is at 1.602371 0.570001 2.455615 ESP Fit Center 9994 is at 3.619289 3.225051 2.112925 ESP Fit Center 9995 is at 3.415196 3.592756 2.112925 ESP Fit Center 9996 is at 3.141262 3.911851 2.112925 ESP Fit Center 9997 is at 2.808702 4.169271 2.112925 ESP Fit Center 9998 is at 2.431131 4.354479 2.112925 ESP Fit Center 9999 is at 2.024008 4.459890 2.112925 ESP Fit Center **** is at 1.603999 4.481191 2.112925 ESP Fit Center **** is at 1.188299 4.417508 2.112925 ESP Fit Center **** is at 0.793929 4.271449 2.112925 ESP Fit Center **** is at 0.437032 4.048994 2.112925 ESP Fit Center **** is at 0.132222 3.759250 2.112925 ESP Fit Center **** is at 3.017451 4.242480 1.733773 ESP Fit Center **** is at 2.646141 4.456856 1.733773 ESP Fit Center **** is at 2.240969 4.597087 1.733773 ESP Fit Center **** is at 1.816581 4.658105 1.733773 ESP Fit Center **** is at 1.388314 4.637704 1.733773 ESP Fit Center **** is at 0.971647 4.536622 1.733773 ESP Fit Center **** is at 0.581640 4.358512 1.733773 ESP Fit Center **** is at 0.232388 4.109811 1.733773 ESP Fit Center **** is at 5.152460 2.802504 -2.936064 ESP Fit Center **** is at 4.948367 3.170210 -2.936064 ESP Fit Center **** is at 4.674433 3.489305 -2.936064 ESP Fit Center **** is at 4.341873 3.746725 -2.936064 ESP Fit Center **** is at 3.964302 3.931932 -2.936064 ESP Fit Center **** is at 3.557179 4.037344 -2.936064 ESP Fit Center **** is at 3.137170 4.058644 -2.936064 ESP Fit Center **** is at 2.721471 3.994962 -2.936064 ESP Fit Center **** is at 2.327100 3.848903 -2.936064 ESP Fit Center **** is at 1.970204 3.626448 -2.936064 ESP Fit Center **** is at 2.721471 -0.029259 -2.936064 ESP Fit Center **** is at 3.137170 -0.092942 -2.936064 ESP Fit Center **** is at 3.557179 -0.071642 -2.936064 ESP Fit Center **** is at 5.031392 2.406840 -3.278755 ESP Fit Center **** is at 4.885392 2.807971 -3.278755 ESP Fit Center **** is at 4.650820 3.164620 -3.278755 ESP Fit Center **** is at 4.340322 3.457560 -3.278755 ESP Fit Center **** is at 3.970637 3.670998 -3.278755 ESP Fit Center **** is at 3.561695 3.793427 -3.278755 ESP Fit Center **** is at 3.135542 3.818247 -3.278755 ESP Fit Center **** is at 2.715152 3.744121 -3.278755 ESP Fit Center **** is at 2.323189 3.575045 -3.278755 ESP Fit Center **** is at 1.980782 3.320132 -3.278755 ESP Fit Center **** is at 1.706392 2.993127 -3.278755 ESP Fit Center **** is at 1.514811 2.611657 -3.278755 ESP Fit Center **** is at 2.715152 0.221581 -3.278755 ESP Fit Center **** is at 3.135542 0.147455 -3.278755 ESP Fit Center **** is at 3.561695 0.172276 -3.278755 ESP Fit Center **** is at 3.970637 0.294705 -3.278755 ESP Fit Center **** is at 4.340322 0.508142 -3.278755 ESP Fit Center **** is at 4.785132 1.982851 -3.574571 ESP Fit Center **** is at 4.727925 2.399064 -3.574571 ESP Fit Center **** is at 4.560547 2.784408 -3.574571 ESP Fit Center **** is at 4.295410 3.110305 -3.574571 ESP Fit Center **** is at 3.952180 3.352583 -3.574571 ESP Fit Center **** is at 3.556312 3.493275 -3.574571 ESP Fit Center **** is at 3.137165 3.521945 -3.574571 ESP Fit Center **** is at 2.725827 3.436468 -3.574571 ESP Fit Center **** is at 2.352803 3.243183 -3.574571 ESP Fit Center **** is at 2.045760 2.956424 -3.574571 ESP Fit Center **** is at 1.827469 2.597461 -3.574571 ESP Fit Center **** is at 1.714121 2.192914 -3.574571 ESP Fit Center **** is at 2.352803 0.722520 -3.574571 ESP Fit Center **** is at 2.725827 0.529234 -3.574571 ESP Fit Center **** is at 3.137165 0.443757 -3.574571 ESP Fit Center **** is at 3.556312 0.472428 -3.574571 ESP Fit Center **** is at 3.952180 0.613119 -3.574571 ESP Fit Center **** is at 4.295410 0.855398 -3.574571 ESP Fit Center **** is at 4.560547 1.181294 -3.574571 ESP Fit Center **** is at 4.727925 1.566638 -3.574571 ESP Fit Center **** is at 4.442442 1.982851 -3.814525 ESP Fit Center **** is at 4.370073 2.393275 -3.814525 ESP Fit Center **** is at 4.161695 2.754196 -3.814525 ESP Fit Center **** is at 3.842442 3.022082 -3.814525 ESP Fit Center **** is at 3.450820 3.164620 -3.814525 ESP Fit Center **** is at 3.034064 3.164620 -3.814525 ESP Fit Center **** is at 2.642442 3.022082 -3.814525 ESP Fit Center **** is at 2.323189 2.754196 -3.814525 ESP Fit Center **** is at 2.114811 2.393275 -3.814525 ESP Fit Center **** is at 2.042442 1.982851 -3.814525 ESP Fit Center **** is at 2.114811 1.572427 -3.814525 ESP Fit Center **** is at 2.323189 1.211506 -3.814525 ESP Fit Center **** is at 2.642442 0.943621 -3.814525 ESP Fit Center **** is at 3.034064 0.801082 -3.814525 ESP Fit Center **** is at 3.450820 0.801082 -3.814525 ESP Fit Center **** is at 3.842442 0.943621 -3.814525 ESP Fit Center **** is at 4.161695 1.211506 -3.814525 ESP Fit Center **** is at 4.370073 1.572427 -3.814525 ESP Fit Center **** is at 4.063290 1.982851 -3.991327 ESP Fit Center **** is at 3.953318 2.393275 -3.991327 ESP Fit Center **** is at 3.652866 2.693727 -3.991327 ESP Fit Center **** is at 3.242442 2.803700 -3.991327 ESP Fit Center **** is at 2.832018 2.693727 -3.991327 ESP Fit Center **** is at 2.531567 2.393275 -3.991327 ESP Fit Center **** is at 2.421594 1.982851 -3.991327 ESP Fit Center **** is at 2.531567 1.572427 -3.991327 ESP Fit Center **** is at 2.832018 1.271976 -3.991327 ESP Fit Center **** is at 3.242442 1.162003 -3.991327 ESP Fit Center **** is at 3.652866 1.271976 -3.991327 ESP Fit Center **** is at 3.953318 1.572427 -3.991327 ESP Fit Center **** is at 3.659198 1.982851 -4.099603 ESP Fit Center **** is at 3.450820 2.343772 -4.099603 ESP Fit Center **** is at 3.034064 2.343772 -4.099603 ESP Fit Center **** is at 2.825686 1.982851 -4.099603 ESP Fit Center **** is at 3.034064 1.621930 -4.099603 ESP Fit Center **** is at 3.450820 1.621930 -4.099603 ESP Fit Center **** is at 3.242442 1.982851 -4.136064 ESP Fit Center **** is at 3.984050 3.358733 1.975995 ESP Fit Center **** is at 4.486548 3.408237 1.867719 ESP Fit Center **** is at 4.186096 3.708688 1.867719 ESP Fit Center **** is at 3.775672 3.818661 1.867719 ESP Fit Center **** is at 4.903303 3.408237 1.690918 ESP Fit Center **** is at 4.694925 3.769158 1.690918 ESP Fit Center **** is at 4.375672 4.037043 1.690918 ESP Fit Center **** is at 3.984050 4.179582 1.690918 ESP Fit Center **** is at 3.567294 4.179582 1.690918 ESP Fit Center **** is at 5.261155 3.414025 1.450963 ESP Fit Center **** is at 5.093777 3.799370 1.450963 ESP Fit Center **** is at 4.828640 4.125266 1.450963 ESP Fit Center **** is at 4.485410 4.367544 1.450963 ESP Fit Center **** is at 4.089542 4.508236 1.450963 ESP Fit Center **** is at 3.670395 4.536906 1.450963 ESP Fit Center **** is at 3.259057 4.451429 1.450963 ESP Fit Center **** is at 5.564621 3.421801 1.155147 ESP Fit Center **** is at 5.418622 3.822933 1.155147 ESP Fit Center **** is at 5.184050 4.179582 1.155147 ESP Fit Center **** is at 4.873552 4.472521 1.155147 ESP Fit Center **** is at 4.503867 4.685959 1.155147 ESP Fit Center **** is at 4.094925 4.808388 1.155147 ESP Fit Center **** is at 3.668772 4.833209 1.155147 ESP Fit Center **** is at 3.248382 4.759083 1.155147 ESP Fit Center **** is at 5.811587 3.416204 0.812457 ESP Fit Center **** is at 5.685690 3.817466 0.812457 ESP Fit Center **** is at 5.481597 4.185171 0.812457 ESP Fit Center **** is at 5.207663 4.504266 0.812457 ESP Fit Center **** is at 4.875103 4.761686 0.812457 ESP Fit Center **** is at 4.497532 4.946894 0.812457 ESP Fit Center **** is at 4.090409 5.052305 0.812457 ESP Fit Center **** is at 3.670400 5.073606 0.812457 ESP Fit Center **** is at 3.254701 5.009923 0.812457 ESP Fit Center **** is at 5.990179 3.424624 0.433305 ESP Fit Center **** is at 5.869385 3.836009 0.433305 ESP Fit Center **** is at 5.672919 4.217099 0.433305 ESP Fit Center **** is at 5.407882 4.554122 0.433305 ESP Fit Center **** is at 5.083852 4.834895 0.433305 ESP Fit Center **** is at 4.712542 5.049271 0.433305 ESP Fit Center **** is at 4.307370 5.189502 0.433305 ESP Fit Center **** is at 3.882982 5.250520 0.433305 ESP Fit Center **** is at 3.454715 5.230119 0.433305 ESP Fit Center **** is at 3.038048 5.129037 0.433305 ESP Fit Center **** is at 6.101228 3.419839 0.029212 ESP Fit Center **** is at 5.988499 3.828300 0.029212 ESP Fit Center **** is at 5.804649 4.210070 0.029212 ESP Fit Center **** is at 5.555586 4.552876 0.029212 ESP Fit Center **** is at 5.249314 4.845701 0.029212 ESP Fit Center **** is at 4.895679 5.079134 0.029212 ESP Fit Center **** is at 4.506046 5.245671 0.029212 ESP Fit Center **** is at 4.092938 5.339961 0.029212 ESP Fit Center **** is at 3.669632 5.358971 0.029212 ESP Fit Center **** is at 3.249735 5.302092 0.029212 ESP Fit Center **** is at 2.846742 5.171152 0.029212 ESP Fit Center **** is at 6.139211 3.414568 -0.387543 ESP Fit Center **** is at 6.030934 3.818661 -0.387543 ESP Fit Center **** is at 5.854133 4.197812 -0.387543 ESP Fit Center **** is at 5.614179 4.540503 -0.387543 ESP Fit Center **** is at 5.318362 4.836319 -0.387543 ESP Fit Center **** is at 4.975672 5.076273 -0.387543 ESP Fit Center **** is at 4.596520 5.253075 -0.387543 ESP Fit Center **** is at 4.192428 5.361351 -0.387543 ESP Fit Center **** is at 3.775672 5.397812 -0.387543 ESP Fit Center **** is at 3.358916 5.361351 -0.387543 ESP Fit Center **** is at 2.954824 5.253075 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**** is at 3.038048 5.129037 -1.208392 ESP Fit Center **** is at 5.685690 3.817466 -1.587543 ESP Fit Center **** is at 5.481597 4.185171 -1.587543 ESP Fit Center **** is at 5.207663 4.504266 -1.587543 ESP Fit Center **** is at 4.875103 4.761686 -1.587543 ESP Fit Center **** is at 4.497532 4.946894 -1.587543 ESP Fit Center **** is at 4.090409 5.052305 -1.587543 ESP Fit Center **** is at 3.670400 5.073606 -1.587543 ESP Fit Center **** is at 3.254701 5.009923 -1.587543 ESP Fit Center **** is at 5.564621 3.421801 -1.930234 ESP Fit Center **** is at 5.418622 3.822933 -1.930234 ESP Fit Center **** is at 5.184050 4.179582 -1.930234 ESP Fit Center **** is at 4.873552 4.472521 -1.930234 ESP Fit Center **** is at 4.503867 4.685959 -1.930234 ESP Fit Center **** is at 4.094925 4.808388 -1.930234 ESP Fit Center **** is at 3.668772 4.833209 -1.930234 ESP Fit Center **** is at 4.828640 4.125266 -2.226050 ESP Fit Center **** is at 4.485410 4.367544 -2.226050 ESP Fit Center **** is at 4.089542 4.508236 -2.226050 ESP Fit Center **** is at 3.342617 1.181985 3.002691 ESP Fit Center **** is at 2.932193 1.072012 3.002691 ESP Fit Center **** is at 2.631742 0.771561 3.002691 ESP Fit Center **** is at 2.521769 0.361137 3.002691 ESP Fit Center **** is at 2.423364 1.132482 2.825890 ESP Fit Center **** is at 2.214986 0.771561 2.825890 ESP Fit Center **** is at 2.142617 0.361137 2.825890 ESP Fit Center **** is at 2.214986 -0.049287 2.825890 ESP Fit Center **** is at 1.814296 0.571200 2.585936 ESP Fit Center **** is at 1.814296 0.151074 2.585936 ESP Fit Center **** is at 1.927645 -0.253473 2.585936 ESP Fit Center **** is at 2.145935 -0.612436 2.585936 ESP Fit Center **** is at 1.614986 -0.267669 2.290119 ESP Fit Center **** is at 1.806568 -0.649139 2.290119 ESP Fit Center **** is at 2.080958 -0.976144 2.290119 ESP Fit Center **** is at 2.070379 -1.282460 1.947429 ESP Fit Center **** is at 7.221732 2.689317 -0.286033 ESP Fit Center **** is at 6.897703 2.970091 -0.286033 ESP Fit Center **** is at 7.618499 2.345265 -0.690126 ESP Fit Center **** is at 7.369436 2.688072 -0.690126 ESP Fit Center **** is at 7.063164 2.980897 -0.690126 ESP Fit Center **** is at 6.709529 3.214330 -0.690126 ESP Fit Center **** is at 6.319896 3.380867 -0.690126 ESP Fit Center **** is at 7.844784 1.953856 -1.106882 ESP Fit Center **** is at 7.667983 2.333008 -1.106882 ESP Fit Center **** is at 7.428029 2.675698 -1.106882 ESP Fit Center **** is at 7.132212 2.971515 -1.106882 ESP Fit Center **** is at 6.789522 3.211469 -1.106882 ESP Fit Center **** is at 6.410370 3.388270 -1.106882 ESP Fit Center **** is at 7.802349 1.963496 -1.523637 ESP Fit Center **** is at 7.618499 2.345265 -1.523637 ESP Fit Center **** is at 7.369436 2.688072 -1.523637 ESP Fit Center **** is at 7.063164 2.980897 -1.523637 ESP Fit Center **** is at 6.709529 3.214330 -1.523637 ESP Fit Center **** is at 6.319896 3.380867 -1.523637 ESP Fit Center **** is at 5.906788 3.475156 -1.523637 ESP Fit Center **** is at 7.804029 1.559819 -1.927730 ESP Fit Center **** is at 7.683235 1.971204 -1.927730 ESP Fit Center **** is at 7.486769 2.352295 -1.927730 ESP Fit Center **** is at 7.221732 2.689317 -1.927730 ESP Fit Center **** is at 6.897703 2.970091 -1.927730 ESP Fit Center **** is at 6.526392 3.184467 -1.927730 ESP Fit Center **** is at 6.121220 3.324698 -1.927730 ESP Fit Center **** is at 5.696832 3.385716 -1.927730 ESP Fit Center **** is at 7.667983 1.133008 -2.306882 ESP Fit Center **** is at 7.625437 1.551399 -2.306882 ESP Fit Center **** is at 7.499540 1.952661 -2.306882 ESP Fit Center **** is at 7.295447 2.320367 -2.306882 ESP Fit Center **** is at 7.021513 2.639462 -2.306882 ESP Fit Center **** is at 6.688953 2.896882 -2.306882 ESP Fit Center **** is at 6.311383 3.082089 -2.306882 ESP Fit Center **** is at 5.904259 3.187501 -2.306882 ESP Fit Center **** is at 5.484250 3.208801 -2.306882 ESP Fit Center **** is at 7.428029 1.133008 -2.649572 ESP Fit Center **** is at 7.378472 1.556997 -2.649572 ESP Fit Center **** is at 7.232472 1.958128 -2.649572 ESP Fit Center **** is at 6.997900 2.314777 -2.649572 ESP Fit Center **** is at 6.687402 2.607717 -2.649572 ESP Fit Center **** is at 6.317717 2.821155 -2.649572 ESP Fit Center **** is at 5.908775 2.943584 -2.649572 ESP Fit Center **** is at 5.482622 2.968404 -2.649572 ESP Fit Center **** is at 7.378472 0.709019 -2.649572 ESP Fit Center **** is at 7.132212 1.133008 -2.945388 ESP Fit Center **** is at 7.075005 1.549221 -2.945388 ESP Fit Center **** is at 6.907627 1.934565 -2.945388 ESP Fit Center **** is at 6.642490 2.260462 -2.945388 ESP Fit Center **** is at 6.299260 2.502740 -2.945388 ESP Fit Center **** is at 5.903392 2.643432 -2.945388 ESP Fit Center **** is at 5.484245 2.672102 -2.945388 ESP Fit Center **** is at 7.075005 0.716795 -2.945388 ESP Fit Center **** is at 6.789522 1.133008 -3.185343 ESP Fit Center **** is at 6.717153 1.543432 -3.185343 ESP Fit Center **** is at 6.508775 1.904353 -3.185343 ESP Fit Center **** is at 6.189522 2.172239 -3.185343 ESP Fit Center **** is at 5.797900 2.314777 -3.185343 ESP Fit Center **** is at 5.381144 2.314777 -3.185343 ESP Fit Center **** is at 6.189522 0.093778 -3.185343 ESP Fit Center **** is at 6.508775 0.361663 -3.185343 ESP Fit Center **** is at 6.717153 0.722584 -3.185343 ESP Fit Center **** is at 6.410370 1.133008 -3.362144 ESP Fit Center **** is at 6.300398 1.543432 -3.362144 ESP Fit Center **** is at 5.999946 1.843884 -3.362144 ESP Fit Center **** is at 5.589522 1.953856 -3.362144 ESP Fit Center **** is at 5.179098 1.843884 -3.362144 ESP Fit Center **** is at 4.878647 0.722584 -3.362144 ESP Fit Center **** is at 5.179098 0.422133 -3.362144 ESP Fit Center **** is at 5.589522 0.312160 -3.362144 ESP Fit Center **** is at 5.999946 0.422133 -3.362144 ESP Fit Center **** is at 6.300398 0.722584 -3.362144 ESP Fit Center **** is at 6.006278 1.133008 -3.470420 ESP Fit Center **** is at 5.797900 1.493929 -3.470420 ESP Fit Center **** is at 5.381144 1.493929 -3.470420 ESP Fit Center **** is at 5.172766 1.133008 -3.470420 ESP Fit Center **** is at 5.381144 0.772087 -3.470420 ESP Fit Center **** is at 5.797900 0.772087 -3.470420 ESP Fit Center **** is at 5.589522 1.133008 -3.506882 ESP Fit Center **** is at 7.133701 -0.232422 3.791383 ESP Fit Center **** is at 7.551020 -0.232422 3.760109 ESP Fit Center **** is at 7.342360 0.128987 3.760109 ESP Fit Center **** is at 6.925042 0.128987 3.760109 ESP Fit Center **** is at 6.925042 -0.593830 3.760109 ESP Fit Center **** is at 7.342360 -0.593830 3.760109 ESP Fit Center **** is at 7.959016 -0.232422 3.666987 ESP Fit Center **** is at 7.848445 0.180236 3.666987 ESP Fit Center **** is at 7.546358 0.482322 3.666987 ESP Fit Center **** is at 7.133701 0.592893 3.666987 ESP Fit Center **** is at 6.721044 0.482322 3.666987 ESP Fit Center **** is at 7.133701 -1.057736 3.666987 ESP Fit Center **** is at 7.546358 -0.947165 3.666987 ESP Fit Center **** is at 7.848445 -0.645079 3.666987 ESP Fit Center **** is at 8.348576 -0.232422 3.514096 ESP Fit Center **** is at 8.275310 0.183090 3.514096 ESP Fit Center **** is at 8.064349 0.548485 3.514096 ESP Fit Center **** is at 7.741138 0.819690 3.514096 ESP Fit Center **** is at 7.344662 0.963996 3.514096 ESP Fit Center **** is at 6.922740 0.963996 3.514096 ESP Fit Center **** is at 6.526264 0.819690 3.514096 ESP Fit Center **** is at 7.344662 -1.428839 3.514096 ESP Fit Center **** is at 7.741138 -1.284534 3.514096 ESP Fit Center **** is at 8.064349 -1.013328 3.514096 ESP Fit Center **** is at 8.275310 -0.647933 3.514096 ESP Fit Center **** is at 8.710997 -0.232422 3.304851 ESP Fit Center **** is at 8.657252 0.175813 3.304851 ESP Fit Center **** is at 8.499680 0.556226 3.304851 ESP Fit Center **** is at 8.249018 0.882895 3.304851 ESP Fit Center **** is at 7.922349 1.133557 3.304851 ESP Fit Center **** is at 7.541935 1.291129 3.304851 ESP Fit Center **** is at 7.133701 1.344874 3.304851 ESP Fit Center **** is at 6.725467 1.291129 3.304851 ESP Fit Center **** is at 7.541935 -1.755973 3.304851 ESP Fit Center **** is at 7.922349 -1.598400 3.304851 ESP Fit Center **** is at 8.249018 -1.347738 3.304851 ESP Fit Center **** is at 8.499680 -1.021070 3.304851 ESP Fit Center **** is at 8.657252 -0.640656 3.304851 ESP Fit Center **** is at 9.038185 -0.232422 3.043928 ESP Fit Center **** is at 8.993659 0.176986 3.043928 ESP Fit Center **** is at 8.862164 0.567250 3.043928 ESP Fit Center **** is at 8.649847 0.920123 3.043928 ESP Fit Center **** is at 8.366638 1.219104 3.043928 ESP Fit Center **** is at 8.025777 1.450213 3.043928 ESP Fit Center **** is at 7.643205 1.602644 3.043928 ESP Fit Center **** is at 7.236808 1.669269 3.043928 ESP Fit Center **** is at 6.825590 1.646973 3.043928 ESP Fit Center **** is at 8.025777 -1.915056 3.043928 ESP Fit Center **** is at 8.366638 -1.683947 3.043928 ESP Fit Center **** is at 8.649847 -1.384966 3.043928 ESP Fit Center **** is at 8.862164 -1.032094 3.043928 ESP Fit Center **** is at 8.993659 -0.641829 3.043928 ESP Fit Center **** is at 9.322829 -0.232422 2.737154 ESP Fit Center **** is at 9.283269 0.181874 2.737154 ESP Fit Center **** is at 9.166018 0.581195 2.737154 ESP Fit Center **** is at 8.975313 0.951110 2.737154 ESP Fit Center **** is at 8.718048 1.278250 2.737154 ESP Fit Center **** is at 8.403520 1.550789 2.737154 ESP Fit Center **** is at 8.043098 1.758879 2.737154 ESP Fit Center **** is at 7.649808 1.894998 2.737154 ESP Fit Center **** is at 7.237864 1.954227 2.737154 ESP Fit Center **** is at 6.822156 1.934424 2.737154 ESP Fit Center **** is at 8.043098 -2.223723 2.737154 ESP Fit Center **** is at 8.403520 -2.015633 2.737154 ESP Fit Center **** is at 8.718048 -1.743093 2.737154 ESP Fit Center **** is at 8.975313 -1.415954 2.737154 ESP Fit Center **** is at 9.166018 -1.046038 2.737154 ESP Fit Center **** is at 9.283269 -0.646717 2.737154 ESP Fit Center **** is at 9.558572 -0.232422 2.391383 ESP Fit Center **** is at 9.523693 0.177384 2.391383 ESP Fit Center **** is at 9.420058 0.575399 2.391383 ESP Fit Center **** is at 9.250648 0.950176 2.391383 ESP Fit Center **** is at 9.020338 1.290931 2.391383 ESP Fit Center **** is at 8.735752 1.587862 2.391383 ESP Fit Center **** is at 8.405079 1.832427 2.391383 ESP Fit Center **** is at 8.037830 2.017590 2.391383 ESP Fit Center **** is at 7.644571 2.138024 2.391383 ESP Fit Center **** is at 7.236616 2.190265 2.391383 ESP Fit Center **** is at 6.825699 2.172809 2.391383 ESP Fit Center **** is at 8.405079 -2.297270 2.391383 ESP Fit Center **** is at 8.735752 -2.052705 2.391383 ESP Fit Center **** is at 9.020338 -1.755774 2.391383 ESP Fit Center **** is at 9.250648 -1.415019 2.391383 ESP Fit Center **** is at 9.420058 -1.040243 2.391383 ESP Fit Center **** is at 9.523693 -0.642227 2.391383 ESP Fit Center **** is at 9.740148 -0.232422 2.014338 ESP Fit Center **** is at 9.708058 0.175316 2.014338 ESP Fit Center **** is at 9.612579 0.573015 2.014338 ESP Fit Center **** is at 9.456062 0.950880 2.014338 ESP Fit Center **** is at 9.242361 1.299609 2.014338 ESP Fit Center **** is at 8.976737 1.610614 2.014338 ESP Fit Center **** is at 8.665732 1.876238 2.014338 ESP Fit Center **** is at 8.317003 2.089939 2.014338 ESP Fit Center **** is at 7.939137 2.246456 2.014338 ESP Fit Center **** is at 7.541439 2.341935 2.014338 ESP Fit Center **** is at 7.133701 2.374025 2.014338 ESP Fit Center **** is at 6.725963 2.341935 2.014338 ESP Fit Center **** is at 8.665732 -2.341081 2.014338 ESP Fit Center **** is at 8.976737 -2.075458 2.014338 ESP Fit Center **** is at 9.242361 -1.764452 2.014338 ESP Fit Center **** is at 9.456062 -1.415724 2.014338 ESP Fit Center **** is at 9.612579 -1.037858 2.014338 ESP Fit Center **** is at 9.708058 -0.640160 2.014338 ESP Fit Center **** is at 9.863499 -0.232422 1.614441 ESP Fit Center **** is at 9.831507 0.184280 1.614441 ESP Fit Center **** is at 9.736281 0.591215 1.614441 ESP Fit Center **** is at 9.580052 0.978844 1.614441 ESP Fit Center **** is at 9.366483 1.338082 1.614441 ESP Fit Center **** is at 9.100580 1.660509 1.614441 ESP Fit Center **** is at 8.788574 1.938567 1.614441 ESP Fit Center **** is at 8.437780 2.165739 1.614441 ESP Fit Center **** is at 8.056419 2.336701 1.614441 ESP Fit Center **** is at 7.653431 2.447444 1.614441 ESP Fit Center **** is at 7.238260 2.495373 1.614441 ESP Fit Center **** is at 8.788574 -2.403411 1.614441 ESP Fit Center **** is at 9.100580 -2.125352 1.614441 ESP Fit Center **** is at 9.366483 -1.802925 1.614441 ESP Fit Center **** is at 9.580052 -1.443687 1.614441 ESP Fit Center **** is at 9.736281 -1.056058 1.614441 ESP Fit Center **** is at 9.831507 -0.649123 1.614441 ESP Fit Center **** is at 9.925872 -0.232422 1.200627 ESP Fit Center **** is at 9.894686 0.183730 1.200627 ESP Fit Center **** is at 9.801824 0.590585 1.200627 ESP Fit Center **** is at 9.649360 0.979056 1.200627 ESP Fit Center **** is at 9.440701 1.340464 1.200627 ESP Fit Center **** is at 9.180507 1.666737 1.200627 ESP Fit Center **** is at 8.874591 1.950585 1.200627 ESP Fit Center **** is at 8.529787 2.185669 1.200627 ESP Fit Center **** is at 8.153796 2.366737 1.200627 ESP Fit Center **** is at 7.755018 2.489743 1.200627 ESP Fit Center **** is at 7.342360 2.551941 1.200627 ESP Fit Center **** is at 8.874591 -2.415429 1.200627 ESP Fit Center **** is at 9.180507 -2.131580 1.200627 ESP Fit Center **** is at 9.440701 -1.805307 1.200627 ESP Fit Center **** is at 9.649360 -1.443899 1.200627 ESP Fit Center **** is at 9.801824 -1.055428 1.200627 ESP Fit Center **** is at 9.894686 -0.648573 1.200627 ESP Fit Center **** is at 9.925872 -0.232422 0.782139 ESP Fit Center **** is at 9.894686 0.183730 0.782139 ESP Fit Center **** is at 9.801824 0.590585 0.782139 ESP Fit Center **** is at 9.649360 0.979056 0.782139 ESP Fit Center **** is at 9.440701 1.340464 0.782139 ESP Fit Center **** is at 9.180507 1.666737 0.782139 ESP Fit Center **** is at 8.874591 1.950585 0.782139 ESP Fit Center **** is at 8.529787 2.185669 0.782139 ESP Fit Center **** is at 8.153796 2.366737 0.782139 ESP Fit Center **** is at 7.755018 2.489743 0.782139 ESP Fit Center **** is at 7.342360 2.551941 0.782139 ESP Fit Center **** is at 9.180507 -2.131580 0.782139 ESP Fit Center **** is at 9.440701 -1.805307 0.782139 ESP Fit Center **** is at 9.649360 -1.443899 0.782139 ESP Fit Center **** is at 9.801824 -1.055428 0.782139 ESP Fit Center **** is at 9.894686 -0.648573 0.782139 ESP Fit Center **** is at 9.863499 -0.232422 0.368324 ESP Fit Center **** is at 9.831507 0.184280 0.368324 ESP Fit Center **** is at 9.736281 0.591215 0.368324 ESP Fit Center **** is at 9.580052 0.978844 0.368324 ESP Fit Center **** is at 9.366483 1.338082 0.368324 ESP Fit Center **** is at 9.100580 1.660509 0.368324 ESP Fit Center **** is at 8.788574 1.938567 0.368324 ESP Fit Center **** is at 8.437780 2.165739 0.368324 ESP Fit Center **** is at 8.056419 2.336701 0.368324 ESP Fit Center **** is at 7.653431 2.447444 0.368324 ESP Fit Center **** is at 9.366483 -1.802925 0.368324 ESP Fit Center **** is at 9.580052 -1.443687 0.368324 ESP Fit Center **** is at 9.736281 -1.056058 0.368324 ESP Fit Center **** is at 9.831507 -0.649123 0.368324 ESP Fit Center **** is at 9.740148 -0.232422 -0.031572 ESP Fit Center **** is at 9.708058 0.175316 -0.031572 ESP Fit Center **** is at 9.612579 0.573015 -0.031572 ESP Fit Center **** is at 9.456062 0.950880 -0.031572 ESP Fit Center **** is at 9.242361 1.299609 -0.031572 ESP Fit Center **** is at 8.976737 1.610614 -0.031572 ESP Fit Center **** is at 8.665732 1.876238 -0.031572 ESP Fit Center **** is at 8.317003 2.089939 -0.031572 ESP Fit Center **** is at 7.939137 2.246456 -0.031572 ESP Fit Center **** is at 9.242361 -1.764452 -0.031572 ESP Fit Center **** is at 9.456062 -1.415724 -0.031572 ESP Fit Center **** is at 9.612579 -1.037858 -0.031572 ESP Fit Center **** is at 9.708058 -0.640160 -0.031572 ESP Fit Center **** is at 9.558572 -0.232422 -0.408617 ESP Fit Center **** is at 9.523693 0.177384 -0.408617 ESP Fit Center **** is at 9.420058 0.575399 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**** is at 6.182531 -1.725472 -3.580839 ESP Fit Center **** is at 4.894258 -2.194342 4.054259 ESP Fit Center **** is at 5.306915 -2.083770 4.054259 ESP Fit Center **** is at 5.609001 -1.781684 4.054259 ESP Fit Center **** is at 3.963610 -2.149933 3.901368 ESP Fit Center **** is at 4.286821 -2.421139 3.901368 ESP Fit Center **** is at 4.683297 -2.565445 3.901368 ESP Fit Center **** is at 5.105219 -2.565445 3.901368 ESP Fit Center **** is at 5.501695 -2.421139 3.901368 ESP Fit Center **** is at 5.824906 -2.149933 3.901368 ESP Fit Center **** is at 6.035867 -1.784539 3.901368 ESP Fit Center **** is at 3.528280 -2.157675 3.692123 ESP Fit Center **** is at 3.778941 -2.484344 3.692123 ESP Fit Center **** is at 4.105610 -2.735006 3.692123 ESP Fit Center **** is at 4.486024 -2.892578 3.692123 ESP Fit Center **** is at 4.894258 -2.946323 3.692123 ESP Fit Center **** is at 5.302492 -2.892578 3.692123 ESP Fit Center **** is at 5.682906 -2.735006 3.692123 ESP Fit Center **** is at 6.009575 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**** is at 3.559708 -0.310148 4.175503 ESP Fit Center **** is at 3.487339 -0.720572 4.175503 ESP Fit Center **** is at 3.559708 -1.130997 4.175503 ESP Fit Center **** is at 3.768086 -1.491917 4.175503 ESP Fit Center **** is at 4.087339 -1.759803 4.175503 ESP Fit Center **** is at 4.478961 -1.902342 4.175503 ESP Fit Center **** is at 4.895717 -1.902342 4.175503 ESP Fit Center **** is at 5.287339 -1.759803 4.175503 ESP Fit Center **** is at 5.606592 -1.491917 4.175503 ESP Fit Center **** is at 5.814970 -1.130997 4.175503 ESP Fit Center **** is at 6.230029 -0.720572 3.935549 ESP Fit Center **** is at 6.172822 -0.304360 3.935549 ESP Fit Center **** is at 6.005443 0.080985 3.935549 ESP Fit Center **** is at 5.740307 0.406881 3.935549 ESP Fit Center **** is at 5.397077 0.649160 3.935549 ESP Fit Center **** is at 5.001208 0.789851 3.935549 ESP Fit Center **** is at 4.582062 0.818522 3.935549 ESP Fit Center **** is at 4.170723 0.733044 3.935549 ESP Fit Center **** is at 3.797700 0.539759 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2.861264 -0.934010 3.639732 ESP Fit Center **** is at 2.959708 -1.349379 3.639732 ESP Fit Center **** is at 3.151289 -1.730848 3.639732 ESP Fit Center **** is at 5.002076 1.333920 3.297042 ESP Fit Center **** is at 4.582067 1.355221 3.297042 ESP Fit Center **** is at 4.166367 1.291538 3.297042 ESP Fit Center **** is at 3.771997 1.145479 3.297042 ESP Fit Center **** is at 3.415100 0.923024 3.297042 ESP Fit Center **** is at 3.110290 0.633280 3.297042 ESP Fit Center **** is at 2.870044 0.288109 3.297042 ESP Fit Center **** is at 2.704198 -0.098358 3.297042 ESP Fit Center **** is at 2.619542 -0.510298 3.297042 ESP Fit Center **** is at 2.619542 -0.930847 3.297042 ESP Fit Center **** is at 2.704198 -1.342787 3.297042 ESP Fit Center **** is at 2.870044 -1.729254 3.297042 ESP Fit Center **** is at 4.366382 1.511735 2.917890 ESP Fit Center **** is at 2.442289 -0.506196 2.917890 ESP Fit Center **** is at 2.442289 -0.934949 2.917890 ESP Fit Center **** is at 2.523431 -1.355953 2.917890 ESP Fit Center **** is at 2.333315 -0.932438 2.513798 ESP Fit Center **** is at 6.961218 -4.008308 1.464211 ESP Fit Center **** is at 7.357087 -3.867616 1.464211 ESP Fit Center **** is at 7.700317 -3.625338 1.464211 ESP Fit Center **** is at 6.120059 -4.259154 1.168394 ESP Fit Center **** is at 6.540449 -4.333280 1.168394 ESP Fit Center **** is at 6.966602 -4.308460 1.168394 ESP Fit Center **** is at 7.375544 -4.186031 1.168394 ESP Fit Center **** is at 7.745229 -3.972593 1.168394 ESP Fit Center **** is at 8.055727 -3.679653 1.168394 ESP Fit Center **** is at 8.290298 -3.323004 1.168394 ESP Fit Center **** is at 5.732007 -4.363936 0.825704 ESP Fit Center **** is at 6.126377 -4.509995 0.825704 ESP Fit Center **** is at 6.542077 -4.573677 0.825704 ESP Fit Center **** is at 6.962086 -4.552377 0.825704 ESP Fit Center **** is at 7.369209 -4.446965 0.825704 ESP Fit Center **** is at 7.746780 -4.261758 0.825704 ESP Fit Center **** is at 8.079340 -4.004338 0.825704 ESP Fit Center **** is at 8.353274 -3.685243 0.825704 ESP Fit Center **** is at 8.557367 -3.317537 0.825704 ESP Fit Center **** is at 8.683264 -2.916275 0.825704 ESP Fit Center **** is at 5.519718 -4.450999 0.446552 ESP Fit Center **** is at 5.909725 -4.629109 0.446552 ESP Fit Center **** is at 6.326392 -4.730191 0.446552 ESP Fit Center **** is at 6.754659 -4.750592 0.446552 ESP Fit Center **** is at 7.179047 -4.689574 0.446552 ESP Fit Center **** is at 7.584219 -4.549343 0.446552 ESP Fit Center **** is at 7.955529 -4.334967 0.446552 ESP Fit Center **** is at 8.279559 -4.054193 0.446552 ESP Fit Center **** is at 8.544596 -3.717171 0.446552 ESP Fit Center **** is at 8.741062 -3.336080 0.446552 ESP Fit Center **** is at 8.861856 -2.924695 0.446552 ESP Fit Center **** is at 9.010887 -2.497884 0.042460 ESP Fit Center **** is at 5.013996 -4.206238 0.042460 ESP Fit Center **** is at 5.345283 -4.470430 0.042460 ESP Fit Center **** is at 5.718419 -4.671224 0.042460 ESP Fit Center **** is at 6.121412 -4.802164 0.042460 ESP Fit Center **** is at 6.541309 -4.859043 0.042460 ESP Fit Center **** is at 6.964614 -4.840032 0.042460 ESP Fit Center **** is at 7.377722 -4.745743 0.042460 ESP Fit Center **** is at 7.767356 -4.579206 0.042460 ESP Fit Center **** is at 8.120991 -4.345773 0.042460 ESP Fit Center **** is at 8.427262 -4.052948 0.042460 ESP Fit Center **** is at 8.676326 -3.710141 0.042460 ESP Fit Center **** is at 8.860176 -3.328372 0.042460 ESP Fit Center **** is at 8.972904 -2.919910 0.042460 ESP Fit Center **** is at 9.047349 -2.497884 -0.374296 ESP Fit Center **** is at 5.104659 -4.336391 -0.374296 ESP Fit Center **** is at 5.447349 -4.576345 -0.374296 ESP Fit Center **** is at 5.826501 -4.753146 -0.374296 ESP Fit Center **** is at 6.230593 -4.861423 -0.374296 ESP Fit Center **** is at 6.647349 -4.897884 -0.374296 ESP Fit Center **** is at 7.064105 -4.861423 -0.374296 ESP Fit Center **** is at 7.468197 -4.753146 -0.374296 ESP Fit Center **** is at 7.847349 -4.576345 -0.374296 ESP Fit Center **** is at 8.190039 -4.336391 -0.374296 ESP Fit Center **** is at 8.485856 -4.040574 -0.374296 ESP Fit Center **** is at 8.725810 -3.697884 -0.374296 ESP Fit Center **** is at 8.902611 -3.318732 -0.374296 ESP Fit Center **** is at 9.010887 -2.914640 -0.374296 ESP Fit Center **** is at 9.010887 -2.497884 -0.791052 ESP Fit Center **** is at 8.972904 -2.075858 -0.791052 ESP Fit Center **** is at 5.345283 -4.470430 -0.791052 ESP Fit Center **** is at 5.718419 -4.671224 -0.791052 ESP Fit Center **** is at 6.121412 -4.802164 -0.791052 ESP Fit Center **** is at 6.541309 -4.859043 -0.791052 ESP Fit Center **** is at 6.964614 -4.840032 -0.791052 ESP Fit Center **** is at 7.377722 -4.745743 -0.791052 ESP Fit Center **** is at 7.767356 -4.579206 -0.791052 ESP Fit Center **** is at 8.120991 -4.345773 -0.791052 ESP Fit Center **** is at 8.427262 -4.052948 -0.791052 ESP Fit Center **** is at 8.676326 -3.710141 -0.791052 ESP Fit Center **** is at 8.860176 -3.328372 -0.791052 ESP Fit Center **** is at 8.972904 -2.919910 -0.791052 ESP Fit Center **** is at 8.902611 -2.497884 -1.195144 ESP Fit Center **** is at 5.519718 -4.450999 -1.195144 ESP Fit Center **** is at 5.909725 -4.629109 -1.195144 ESP Fit Center **** is at 6.326392 -4.730191 -1.195144 ESP Fit Center **** is at 6.754659 -4.750592 -1.195144 ESP Fit Center **** is at 7.179047 -4.689574 -1.195144 ESP Fit Center **** is at 7.584219 -4.549343 -1.195144 ESP Fit Center **** is at 7.955529 -4.334967 -1.195144 ESP Fit Center **** is at 8.279559 -4.054193 -1.195144 ESP Fit Center **** is at 8.544596 -3.717171 -1.195144 ESP Fit Center **** is at 8.741062 -3.336080 -1.195144 ESP Fit Center **** is at 8.861856 -2.924695 -1.195144 ESP Fit Center **** is at 6.126377 -4.509995 -1.574296 ESP Fit Center **** is at 6.542077 -4.573677 -1.574296 ESP Fit Center **** is at 6.962086 -4.552377 -1.574296 ESP Fit Center **** is at 7.369209 -4.446965 -1.574296 ESP Fit Center **** is at 7.746780 -4.261758 -1.574296 ESP Fit Center **** is at 8.079340 -4.004338 -1.574296 ESP Fit Center **** is at 8.353274 -3.685243 -1.574296 ESP Fit Center **** is at 8.557367 -3.317537 -1.574296 ESP Fit Center **** is at 8.683264 -2.916275 -1.574296 ESP Fit Center **** is at 6.540449 -4.333280 -1.916986 ESP Fit Center **** is at 6.966602 -4.308460 -1.916986 ESP Fit Center **** is at 7.375544 -4.186031 -1.916986 ESP Fit Center **** is at 7.745229 -3.972593 -1.916986 ESP Fit Center **** is at 8.055727 -3.679653 -1.916986 ESP Fit Center **** is at 8.290298 -3.323004 -1.916986 ESP Fit Center **** is at 6.961218 -4.008308 -2.212803 ESP Fit Center **** is at 7.357087 -3.867616 -2.212803 ESP Fit Center **** is at 7.700317 -3.625338 -2.212803 Entering OneElI... OneElI was handed 2147245601 working-precision words. Calculate electrostatic properties NBasis = 370 MinDer = 0 MaxDer = 0 NGrid = 10933 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 28.67 Shift= 15.184328 4.973177 3.617518 Box 1 Number 0 centers from 1 to 125: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.34D+01 NSMCal= 7875 NSMKep= 2815 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 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs PRISM was handed 178676681 working-precision words and 2815 shell-pairs IPart= 10 NShTot= 2361528 NBatch= 2291 AvBLen= 1030.8 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 11 NShTot= 2361528 NBatch= 2291 AvBLen= 1030.8 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 9 NShTot= 2427126 NBatch= 2411 AvBLen= 1006.7 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 8 NShTot= 2470858 NBatch= 2478 AvBLen= 997.1 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 7 NShTot= 2514590 NBatch= 2506 AvBLen= 1003.4 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 6 NShTot= 2558322 NBatch= 2560 AvBLen= 999.3 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 2602054 NBatch= 2606 AvBLen= 998.5 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 2 NShTot= 2689518 NBatch= 2717 AvBLen= 989.9 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 2623920 NBatch= 2651 AvBLen= 989.8 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 2645786 NBatch= 2673 AvBLen= 989.8 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 2711384 NBatch= 2741 AvBLen= 989.2 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 0 NShTot= 2809781 NBatch= 3037 AvBLen= 925.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 10893 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00167 RRMS= 0.07728: ESP charges: 1 1 C 0.476654 2 C -0.479254 3 O -0.730711 4 N -0.658307 5 C 0.853443 6 C -0.153395 7 N -0.625936 8 C 0.299475 9 N -0.245071 10 C 0.632469 11 N -0.842529 12 C 0.682428 13 N -0.894204 14 H 0.049291 15 H 0.118234 16 H 0.133004 17 C 0.142980 18 H 0.342090 19 H 0.164400 20 H 0.065828 21 H 0.128767 22 H 0.458806 23 C -0.056953 24 C -0.176495 25 C -0.010417 26 C -0.450310 27 P 1.179417 28 H 0.022335 29 H 0.059965 30 H 0.049327 31 H 0.050641 32 H 0.096640 33 H 0.090943 34 H 0.155474 35 H 0.248836 36 O -0.823630 37 O -0.648553 38 O -0.658372 39 H 0.459162 40 H 0.493527 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.525945 2 C -0.099249 3 O -0.271905 4 N -0.316216 5 C 0.853443 6 C -0.153395 7 N -0.625936 8 C 0.463875 9 N -0.245071 10 C 0.632469 11 N -0.842529 12 C 0.748256 13 N -0.894204 17 C 0.225280 23 C 0.043015 24 C 0.011088 25 C 0.145057 26 C -0.201474 27 P 1.179417 36 O -0.823630 37 O -0.155026 38 O -0.199210 Charge= 0.00000 Dipole= -8.0282 -0.5667 0.2748 Tot= 8.0528 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.600371 2 Atom -14.716475 3 Atom -22.278889 4 Atom -18.316419 5 Atom -14.627435 6 Atom -14.718505 7 Atom -18.348640 8 Atom -14.643825 9 Atom -18.268788 10 Atom -14.655030 11 Atom -18.340326 12 Atom -14.634743 13 Atom -18.362022 14 Atom -1.088905 15 Atom -1.095265 16 Atom -1.097841 17 Atom -14.686431 18 Atom -1.015537 19 Atom -1.056004 20 Atom -1.076819 21 Atom -1.097337 22 Atom -0.956237 23 Atom -14.706009 24 Atom -14.700707 25 Atom -14.685592 26 Atom -14.736775 27 Atom -54.013193 28 Atom -1.121288 29 Atom -1.122294 30 Atom -1.105241 31 Atom -1.102574 32 Atom -1.094480 33 Atom -1.094946 34 Atom -1.065935 35 Atom -1.071755 36 Atom -22.416736 37 Atom -22.260968 38 Atom -22.251503 39 Atom -0.905237 40 Atom -0.919945 41 Fit 0.053984 42 Fit -0.010550 43 Fit 0.007008 44 Fit 0.002313 45 Fit -0.003231 46 Fit 0.013757 47 Fit 0.012625 48 Fit 0.011903 49 Fit 0.011577 50 Fit 0.011708 51 Fit 0.014755 52 Fit 0.013953 53 Fit 0.013078 54 Fit 0.012223 55 Fit 0.011871 56 Fit 0.010992 57 Fit 0.016307 58 Fit 0.013240 59 Fit 0.012348 60 Fit 0.010650 61 Fit 0.018212 62 Fit 0.013913 63 Fit 0.012764 64 Fit 0.010205 65 Fit 0.011033 66 Fit 0.018418 67 Fit 0.013331 68 Fit 0.014720 69 Fit 0.023234 70 Fit 0.014792 71 Fit 0.017718 72 Fit 0.020247 73 Fit 0.017328 74 Fit 0.031160 75 Fit 0.026066 76 Fit 0.000496 77 Fit 0.009532 78 Fit -0.002516 79 Fit -0.006153 80 Fit -0.001796 81 Fit 0.006565 82 Fit -0.003104 83 Fit -0.010456 84 Fit -0.009370 85 Fit -0.002219 86 Fit 0.008404 87 Fit -0.012841 88 Fit -0.014365 89 Fit -0.009752 90 Fit -0.000527 91 Fit 0.012046 92 Fit -0.010943 93 Fit -0.017504 94 Fit -0.016818 95 Fit -0.010737 96 Fit -0.000221 97 Fit -0.018696 98 Fit -0.021300 99 Fit -0.018597 100 Fit -0.011495 101 Fit -0.000431 102 Fit -0.015769 103 Fit -0.022895 104 Fit -0.024741 105 Fit -0.021998 106 Fit -0.015172 107 Fit -0.004526 108 Fit 0.010105 109 Fit -0.023568 110 Fit -0.027661 111 Fit -0.027704 112 Fit -0.023827 113 Fit -0.016236 114 Fit -0.005022 115 Fit 0.010110 116 Fit -0.024942 117 Fit -0.029681 118 Fit -0.031100 119 Fit -0.028978 120 Fit -0.023302 121 Fit -0.014165 122 Fit -0.001534 123 Fit -0.020934 124 Fit -0.027257 125 Fit -0.031675 126 Fit -0.033048 127 Fit -0.030843 128 Fit -0.024927 129 Fit -0.015387 130 Fit -0.002291 131 Fit -0.020451 132 Fit -0.027183 133 Fit -0.031835 134 Fit -0.033563 135 Fit -0.031699 136 Fit -0.026044 137 Fit -0.016749 138 Fit -0.004152 139 Fit -0.017002 140 Fit -0.025728 141 Fit -0.030921 142 Fit -0.032055 143 Fit -0.028575 144 Fit -0.020575 145 Fit -0.008857 146 Fit 0.004937 147 Fit 0.025015 148 Fit -0.011441 149 Fit -0.021428 150 Fit -0.027560 151 Fit -0.028133 152 Fit -0.022681 153 Fit -0.012501 154 Fit -0.000929 155 Fit 0.007352 156 Fit 0.010009 157 Fit 0.009241 158 Fit -0.014802 159 Fit -0.022247 160 Fit -0.019692 161 Fit -0.009638 162 Fit -0.003499 163 Fit -0.005938 164 Fit -0.014257 165 Fit -0.000484 166 Fit 0.002570 167 Fit 0.008653 168 Fit -0.002616 169 Fit -0.006349 170 Fit -0.004423 171 Fit 0.007572 172 Fit 0.014280 173 Fit -0.005349 174 Fit -0.007249 175 Fit -0.008247 176 Fit -0.008602 177 Fit -0.005820 178 Fit 0.000289 179 Fit 0.015118 180 Fit -0.007299 181 Fit -0.008401 182 Fit -0.005854 183 Fit 0.000156 184 Fit 0.007639 185 Fit -0.007154 186 Fit -0.004486 187 Fit -0.010050 188 Fit 0.013960 189 Fit 0.007364 190 Fit 0.001326 191 Fit -0.004576 192 Fit -0.009095 193 Fit 0.007737 194 Fit 0.000395 195 Fit -0.005214 196 Fit -0.009201 197 Fit -0.010595 198 Fit 0.001689 199 Fit -0.005308 200 Fit -0.010067 201 Fit -0.011956 202 Fit -0.009960 203 Fit -0.003571 204 Fit -0.009605 205 Fit -0.012177 206 Fit -0.010311 207 Fit -0.006297 208 Fit -0.010647 209 Fit -0.010239 210 Fit -0.008358 211 Fit -0.004813 212 Fit -0.003496 213 Fit -0.002439 214 Fit -0.002949 215 Fit -0.005758 216 Fit -0.002545 217 Fit -0.003210 218 Fit -0.004258 219 Fit -0.005139 220 Fit -0.003178 221 Fit -0.006849 222 Fit -0.009124 223 Fit -0.008609 224 Fit -0.006851 225 Fit -0.008497 226 Fit -0.007465 227 Fit -0.008031 228 Fit -0.006099 229 Fit -0.006317 230 Fit -0.008445 231 Fit -0.006510 232 Fit -0.005919 233 Fit -0.005888 234 Fit -0.004275 235 Fit -0.012564 236 Fit -0.009779 237 Fit -0.008458 238 Fit -0.008447 239 Fit -0.012890 240 Fit -0.012740 241 Fit -0.003662 242 Fit -0.006997 243 Fit -0.008924 244 Fit -0.009974 245 Fit -0.006911 246 Fit -0.001230 247 Fit -0.005141 248 Fit -0.006493 249 Fit -0.006103 250 Fit -0.005637 251 Fit -0.003644 252 Fit -0.004510 253 Fit -0.003472 254 Fit -0.001936 255 Fit -0.015105 256 Fit -0.011279 257 Fit -0.015010 258 Fit -0.015409 259 Fit -0.012139 260 Fit -0.006816 261 Fit -0.009864 262 Fit -0.012358 263 Fit -0.011629 264 Fit -0.008259 265 Fit -0.008906 266 Fit -0.010234 267 Fit -0.008388 268 Fit -0.007609 269 Fit -0.003825 270 Fit -0.021983 271 Fit -0.026585 272 Fit -0.027180 273 Fit -0.020408 274 Fit -0.014023 275 Fit -0.016228 276 Fit -0.021858 277 Fit -0.028208 278 Fit -0.031338 279 Fit -0.031738 280 Fit -0.026977 281 Fit -0.017272 282 Fit -0.015375 283 Fit -0.020252 284 Fit -0.024399 285 Fit -0.026837 286 Fit -0.030696 287 Fit -0.034270 288 Fit -0.035152 289 Fit -0.031199 290 Fit -0.021870 291 Fit -0.008262 292 Fit -0.012335 293 Fit -0.017001 294 Fit -0.020526 295 Fit -0.023559 296 Fit -0.022172 297 Fit -0.025594 298 Fit -0.030740 299 Fit -0.035658 300 Fit -0.037606 301 Fit -0.034930 302 Fit -0.027151 303 Fit -0.014393 304 Fit -0.008822 305 Fit -0.013535 306 Fit -0.016396 307 Fit -0.018236 308 Fit -0.020030 309 Fit -0.013491 310 Fit -0.014942 311 Fit -0.020967 312 Fit -0.029502 313 Fit -0.036335 314 Fit -0.039017 315 Fit -0.036783 316 Fit -0.029591 317 Fit -0.017485 318 Fit -0.012894 319 Fit -0.013568 320 Fit -0.016354 321 Fit -0.029343 322 Fit -0.037216 323 Fit -0.039620 324 Fit -0.036919 325 Fit -0.029496 326 Fit -0.017431 327 Fit -0.018404 328 Fit -0.032003 329 Fit -0.038403 330 Fit -0.039138 331 Fit -0.035125 332 Fit -0.026883 333 Fit -0.014432 334 Fit -0.026566 335 Fit -0.035640 336 Fit -0.038563 337 Fit -0.036763 338 Fit -0.031042 339 Fit -0.021823 340 Fit -0.026082 341 Fit -0.034415 342 Fit -0.037035 343 Fit -0.035295 344 Fit -0.030038 345 Fit -0.021806 346 Fit -0.016408 347 Fit -0.027932 348 Fit -0.033660 349 Fit -0.034830 350 Fit -0.032370 351 Fit -0.027039 352 Fit -0.019362 353 Fit -0.012108 354 Fit -0.022651 355 Fit -0.029391 356 Fit -0.032139 357 Fit -0.031371 358 Fit -0.027795 359 Fit -0.022041 360 Fit -0.019341 361 Fit -0.025674 362 Fit -0.028796 363 Fit -0.028635 364 Fit -0.025722 365 Fit -0.020628 366 Fit 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**** Fit 0.016466 **** Fit 0.021835 **** Fit 0.025814 **** Fit 0.028255 **** Fit 0.029125 **** Fit 0.028526 **** Fit 0.026695 **** Fit 0.023951 **** Fit 0.020609 **** Fit 0.016936 **** Fit 0.013154 **** Fit -0.008002 **** Fit 0.000248 **** Fit 0.008664 **** Fit 0.016072 **** Fit 0.022133 **** Fit 0.026744 **** Fit 0.029854 **** Fit 0.031424 **** Fit 0.031472 **** Fit 0.030148 **** Fit 0.027729 **** Fit 0.024537 **** Fit 0.020855 **** Fit 0.016904 **** Fit 0.015461 **** Fit 0.022151 **** Fit 0.027373 **** Fit 0.031167 **** Fit 0.033490 **** Fit 0.034274 **** Fit 0.033544 **** Fit 0.031496 **** Fit 0.028455 **** Fit 0.024761 **** Fit 0.020685 **** Fit 0.016416 **** Fit 0.025226 **** Fit 0.029195 **** Fit 0.024629 **** Fit 0.019772 **** Fit 0.024476 **** Fit 0.008924 **** Fit 0.007151 **** Fit 0.003365 **** Fit 0.010513 **** Fit 0.012069 **** Fit 0.012266 **** Fit 0.011121 **** Fit 0.008532 **** Fit 0.004269 **** Fit -0.002082 **** Fit 0.010604 **** Fit 0.012952 **** Fit 0.014248 **** Fit 0.014547 **** Fit 0.013843 **** Fit 0.012075 **** Fit 0.009116 **** Fit 0.004757 **** Fit -0.001341 **** Fit -0.009730 **** Fit 0.010754 **** Fit 0.013321 **** Fit 0.015002 **** Fit 0.015826 **** Fit 0.015791 **** Fit 0.014866 **** Fit 0.012985 **** Fit 0.010034 **** Fit 0.005839 **** Fit 0.000125 **** Fit -0.007533 **** Fit -0.014438 **** Fit 0.006623 **** Fit 0.010072 **** Fit 0.012792 **** Fit 0.014769 **** Fit 0.016002 **** Fit 0.016491 **** Fit 0.016219 **** Fit 0.015152 **** Fit 0.013232 **** Fit 0.010367 **** Fit 0.006419 **** Fit 0.001190 **** Fit -0.005616 **** Fit -0.011541 **** Fit 0.007427 **** Fit 0.010575 **** Fit 0.013059 **** Fit 0.014857 **** Fit 0.015963 **** Fit 0.016370 **** Fit 0.016065 **** Fit 0.015020 **** Fit 0.013188 **** Fit 0.010498 **** Fit 0.006849 **** Fit 0.002099 **** Fit -0.003943 **** Fit -0.009326 **** Fit -0.017566 **** Fit 0.008339 **** Fit 0.011219 **** Fit 0.013374 **** Fit 0.014799 **** Fit 0.015495 **** Fit 0.015455 **** Fit 0.014662 **** Fit 0.013081 **** Fit 0.010659 **** Fit 0.007321 **** Fit 0.002966 **** Fit -0.002532 **** Fit -0.007884 **** Fit 0.007546 **** Fit 0.010411 **** Fit 0.012452 **** Fit 0.013679 **** Fit 0.014099 **** Fit 0.013707 **** Fit 0.012484 **** Fit 0.010394 **** Fit 0.007384 **** Fit 0.003385 **** Fit -0.001681 **** Fit 0.009023 **** Fit 0.010862 **** Fit 0.011807 **** Fit 0.011871 **** Fit 0.011050 **** Fit 0.009328 **** Fit 0.006673 **** Fit 0.003045 **** Fit -0.001592 **** Fit 0.007843 **** Fit 0.008952 **** Fit 0.008968 **** Fit 0.007897 **** Fit 0.005733 **** Fit 0.002459 **** Fit 0.005362 **** Fit 0.005258 **** Fit 0.003811 ----------------------------------------------------------------- Leave Link 602 at Wed May 1 19:35:31 2024, MaxMem= 2147483648 cpu: 6.2 elap: 0.5 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 0.029341720 -0.014168667 0.025952587 2 6 0.005182573 0.000812890 -0.002233638 3 8 0.025625998 -0.002646800 -0.004581734 4 7 0.040351940 -0.016446519 0.000265143 5 6 -0.030244526 -0.008945040 0.021583827 6 6 -0.092024199 0.006127092 0.034287793 7 7 0.002227019 0.007838255 -0.008445370 8 6 0.016336985 0.029860586 -0.037066532 9 7 -0.012257376 -0.031128484 0.014469919 10 6 0.062054920 0.009520393 -0.040061820 11 7 0.021554785 -0.022237051 0.014309350 12 6 -0.097682629 -0.001545633 0.043082640 13 7 0.073711736 0.011326622 -0.042726992 14 1 -0.013785781 0.000911463 0.005020328 15 1 -0.006370336 0.008314585 0.000312884 16 1 -0.000989016 -0.009960477 0.005263826 17 6 -0.008182412 0.007273770 -0.006710486 18 1 0.004753527 -0.004420536 0.002158358 19 1 0.004300153 -0.006936283 0.003774703 20 1 0.000419527 0.007105360 -0.007540270 21 1 0.008086457 -0.000414939 -0.007532203 22 1 -0.032708920 0.024946037 -0.011051309 23 6 0.003788432 0.000396703 -0.011200490 24 6 -0.005003629 -0.012644764 0.012435856 25 6 -0.019887348 0.004719877 -0.029473604 26 6 -0.016320327 -0.104222427 0.004420027 27 15 -0.095457091 0.192659370 0.011950748 28 1 -0.005141957 -0.007029055 -0.006014197 29 1 -0.002015769 0.007496712 0.008126123 30 1 0.003671665 0.007453937 0.005434141 31 1 -0.000877904 -0.004850788 -0.007004631 32 1 -0.001737657 0.001833395 0.010071495 33 1 0.008229378 -0.003789043 -0.001590230 34 1 0.006388386 -0.004037255 0.007861891 35 1 -0.007075797 0.002596692 -0.009307365 36 8 0.057088732 -0.060969491 -0.001349166 37 8 0.058184347 0.022007950 -0.007988037 38 8 0.011403365 -0.022332222 0.050072687 39 1 0.023820235 0.014241896 -0.028530550 40 1 -0.018759207 -0.028718110 -0.010445700 ------------------------------------------------------------------- Cartesian Forces: Max 0.192659370 RMS 0.032255531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120208918 RMS 0.016232435 Search for a local minimum. Step number 1 out of a maximum of 216 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 0.00230 0.00301 0.00756 0.01328 Eigenvalues --- 0.01329 0.01350 0.01538 0.01655 0.01730 Eigenvalues --- 0.01848 0.01852 0.02053 0.02096 0.02132 Eigenvalues --- 0.02270 0.02332 0.02468 0.02539 0.02794 Eigenvalues --- 0.03010 0.03305 0.03501 0.03703 0.04055 Eigenvalues --- 0.04099 0.04143 0.04586 0.04861 0.05321 Eigenvalues --- 0.05443 0.05481 0.05769 0.05776 0.05928 Eigenvalues --- 0.07666 0.07869 0.09196 0.09356 0.10520 Eigenvalues --- 0.11870 0.11910 0.12572 0.12773 0.14628 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16923 0.19764 0.21438 0.21931 Eigenvalues --- 0.21945 0.21980 0.22000 0.22000 0.22000 Eigenvalues --- 0.22414 0.23233 0.23656 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28040 0.28299 Eigenvalues --- 0.28956 0.32298 0.33663 0.33734 0.33736 Eigenvalues --- 0.33778 0.33796 0.33808 0.33831 0.33845 Eigenvalues --- 0.33848 0.33914 0.37182 0.38434 0.38457 Eigenvalues --- 0.38473 0.38478 0.40115 0.41041 0.41348 Eigenvalues --- 0.41356 0.41599 0.43929 0.46950 0.47685 Eigenvalues --- 0.47898 0.48879 0.49557 0.49612 0.49691 Eigenvalues --- 0.51947 0.58308 0.59423 0.61879 0.62369 Eigenvalues --- 0.62721 0.68998 0.69606 0.72383 RFO step: Lambda=-1.09657838D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.07583629 RMS(Int)= 0.00110097 Iteration 2 RMS(Cart)= 0.00220435 RMS(Int)= 0.00020821 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00020820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90094 -0.00106 0.00000 -0.00171 -0.00171 2.89923 R2 2.69751 -0.02262 0.00000 -0.02791 -0.02791 2.66960 R3 2.69437 0.00975 0.00000 0.01197 0.01197 2.70635 R4 2.07617 -0.01261 0.00000 -0.01818 -0.01818 2.05799 R5 2.07903 -0.00957 0.00000 -0.01385 -0.01385 2.06518 R6 2.07707 -0.01079 0.00000 -0.01557 -0.01557 2.06150 R7 2.07656 -0.01095 0.00000 -0.01579 -0.01579 2.06077 R8 1.86958 -0.04252 0.00000 -0.04532 -0.04532 1.82427 R9 2.62277 -0.03780 0.00000 -0.04162 -0.04162 2.58115 R10 2.69761 0.01664 0.00000 0.02054 0.02054 2.71816 R11 1.87714 -0.00031 0.00000 -0.00033 -0.00033 1.87681 R12 2.68837 -0.00494 0.00000 -0.00228 -0.00255 2.68582 R13 2.41323 0.02343 0.00000 0.01745 0.01736 2.43059 R14 2.67005 -0.02814 0.00000 -0.03171 -0.03179 2.63826 R15 2.46292 0.05750 0.00000 0.05482 0.05448 2.51740 R16 2.42736 0.00357 0.00000 -0.00032 -0.00019 2.42717 R17 2.64812 -0.01482 0.00000 -0.02124 -0.02108 2.62703 R18 2.00382 0.00603 0.00000 0.00787 0.00787 2.01170 R19 2.55050 0.00459 0.00000 0.00614 0.00611 2.55661 R20 2.60483 -0.03105 0.00000 -0.03269 -0.03260 2.57223 R21 2.42283 0.00351 0.00000 0.00036 0.00063 2.42346 R22 2.73533 -0.05957 0.00000 -0.08208 -0.08190 2.65343 R23 2.00439 0.00761 0.00000 0.00995 0.00995 2.01434 R24 2.91489 -0.00674 0.00000 -0.01109 -0.01109 2.90380 R25 2.07476 -0.00959 0.00000 -0.01380 -0.01380 2.06096 R26 2.07781 -0.01035 0.00000 -0.01495 -0.01495 2.06286 R27 2.92051 -0.00458 0.00000 -0.00759 -0.00759 2.91293 R28 2.07587 -0.00904 0.00000 -0.01303 -0.01303 2.06284 R29 2.07593 -0.00794 0.00000 -0.01144 -0.01144 2.06449 R30 2.83601 0.01148 0.00000 0.01713 0.01713 2.85314 R31 2.07778 -0.01029 0.00000 -0.01486 -0.01486 2.06293 R32 2.07675 -0.00892 0.00000 -0.01287 -0.01287 2.06388 R33 2.51400 0.00431 0.00000 0.00395 0.00395 2.51795 R34 2.00375 0.00970 0.00000 0.01267 0.01267 2.01642 R35 3.06774 0.12021 0.00000 0.13401 0.13401 3.20175 R36 2.00405 0.01137 0.00000 0.01485 0.01485 2.01890 R37 2.92814 -0.08319 0.00000 -0.07325 -0.07325 2.85489 R38 2.92550 0.03539 0.00000 0.03101 0.03101 2.95651 R39 2.93184 0.03854 0.00000 0.03416 0.03416 2.96600 R40 1.86878 -0.03518 0.00000 -0.03744 -0.03744 1.83134 R41 1.87015 -0.03876 0.00000 -0.04135 -0.04135 1.82880 A1 1.88877 0.00854 0.00000 0.02408 0.02446 1.91323 A2 1.89409 0.01564 0.00000 0.03541 0.03568 1.92977 A3 1.90180 -0.00315 0.00000 0.00073 0.00084 1.90263 A4 1.91792 -0.01730 0.00000 -0.04063 -0.04126 1.87666 A5 1.94045 0.00181 0.00000 0.00003 -0.00071 1.93974 A6 1.91989 -0.00480 0.00000 -0.01755 -0.01800 1.90189 A7 1.90917 0.00509 0.00000 0.01212 0.01208 1.92125 A8 1.90900 0.00359 0.00000 0.00864 0.00861 1.91761 A9 1.91062 0.00054 0.00000 0.00132 0.00131 1.91192 A10 1.91242 -0.00438 0.00000 -0.01053 -0.01059 1.90183 A11 1.91078 -0.00289 0.00000 -0.00701 -0.00703 1.90376 A12 1.91181 -0.00194 0.00000 -0.00449 -0.00450 1.90731 A13 1.90773 -0.00477 0.00000 -0.01142 -0.01142 1.89631 A14 2.09285 0.01177 0.00000 0.02306 0.02306 2.11591 A15 2.09574 -0.01229 0.00000 -0.02686 -0.02686 2.06887 A16 2.09454 0.00052 0.00000 0.00381 0.00381 2.09835 A17 2.11352 -0.00287 0.00000 -0.00813 -0.00791 2.10561 A18 2.11998 -0.00224 0.00000 -0.00699 -0.00678 2.11320 A19 2.04967 0.00511 0.00000 0.01512 0.01469 2.06437 A20 2.25692 0.01922 0.00000 0.02250 0.02289 2.27981 A21 2.10202 -0.01912 0.00000 -0.02717 -0.02753 2.07449 A22 1.92424 -0.00009 0.00000 0.00467 0.00464 1.92888 A23 1.84123 -0.00918 0.00000 -0.02125 -0.02126 1.81998 A24 1.91927 0.02912 0.00000 0.04559 0.04576 1.96503 A25 2.18320 -0.00796 0.00000 -0.00699 -0.00708 2.17612 A26 2.18072 -0.02116 0.00000 -0.03860 -0.03869 2.14203 A27 2.21216 0.00767 0.00000 0.01444 0.01442 2.22658 A28 2.20884 0.00581 0.00000 0.01111 0.01109 2.21992 A29 1.86219 -0.01348 0.00000 -0.02555 -0.02551 1.83668 A30 1.87785 -0.00637 0.00000 -0.00346 -0.00364 1.87421 A31 2.13721 0.00942 0.00000 0.01903 0.01902 2.15623 A32 2.26812 -0.00305 0.00000 -0.01557 -0.01538 2.25274 A33 2.05479 -0.02523 0.00000 -0.05034 -0.04988 2.00490 A34 2.11366 0.04519 0.00000 0.07804 0.07839 2.19205 A35 2.08400 -0.01554 0.00000 -0.02213 -0.02230 2.06169 A36 2.08553 -0.02965 0.00000 -0.05591 -0.05608 2.02944 A37 2.10901 -0.01537 0.00000 -0.03467 -0.03469 2.07433 A38 1.91035 0.00095 0.00000 0.00323 0.00323 1.91358 A39 1.90034 0.00117 0.00000 0.00499 0.00498 1.90533 A40 1.90413 0.00182 0.00000 0.00623 0.00624 1.91037 A41 1.93453 -0.00023 0.00000 -0.00087 -0.00090 1.93363 A42 1.92476 -0.00178 0.00000 -0.00554 -0.00556 1.91919 A43 1.88925 -0.00188 0.00000 -0.00787 -0.00790 1.88135 A44 1.93437 0.00932 0.00000 0.02006 0.02003 1.95440 A45 1.89831 -0.00335 0.00000 -0.00712 -0.00713 1.89118 A46 1.90974 -0.00116 0.00000 0.00016 0.00012 1.90986 A47 1.90229 -0.00165 0.00000 -0.00229 -0.00228 1.90001 A48 1.90925 -0.00268 0.00000 -0.00410 -0.00417 1.90508 A49 1.90969 -0.00056 0.00000 -0.00700 -0.00704 1.90266 A50 1.95334 0.01348 0.00000 0.02758 0.02759 1.98094 A51 1.93162 -0.00529 0.00000 -0.01170 -0.01177 1.91986 A52 1.91668 -0.00387 0.00000 -0.00806 -0.00811 1.90857 A53 1.90084 -0.00265 0.00000 -0.00263 -0.00258 1.89826 A54 1.88727 -0.00367 0.00000 -0.00563 -0.00561 1.88166 A55 1.87173 0.00155 0.00000 -0.00057 -0.00066 1.87107 A56 2.08613 0.01723 0.00000 0.03375 0.03375 2.11988 A57 2.10061 -0.01330 0.00000 -0.02810 -0.02810 2.07250 A58 2.09645 -0.00393 0.00000 -0.00566 -0.00566 2.09079 A59 2.10169 0.02420 0.00000 0.04739 0.04739 2.14907 A60 2.08975 -0.00842 0.00000 -0.01489 -0.01490 2.07486 A61 2.09174 -0.01578 0.00000 -0.03250 -0.03251 2.05924 A62 1.90356 0.00971 0.00000 0.03159 0.03148 1.93504 A63 1.89986 -0.00938 0.00000 -0.02419 -0.02502 1.87484 A64 1.93426 0.00459 0.00000 0.00146 0.00019 1.93445 A65 1.88376 0.01504 0.00000 0.03913 0.03937 1.92313 A66 1.92087 0.00069 0.00000 0.00756 0.00768 1.92855 A67 1.92064 -0.02025 0.00000 -0.05420 -0.05477 1.86586 A68 1.91012 0.00918 0.00000 0.02197 0.02197 1.93209 A69 1.91469 0.00689 0.00000 0.01649 0.01649 1.93118 D1 1.05588 0.00424 0.00000 0.01044 0.01023 1.06612 D2 -3.13262 0.00418 0.00000 0.01021 0.01003 -3.12259 D3 -1.03779 0.00434 0.00000 0.01081 0.01062 -1.02718 D4 3.13647 -0.00278 0.00000 -0.00449 -0.00436 3.13211 D5 -1.05203 -0.00284 0.00000 -0.00472 -0.00456 -1.05659 D6 1.04280 -0.00268 0.00000 -0.00412 -0.00398 1.03882 D7 -1.05626 -0.00121 0.00000 -0.00445 -0.00441 -1.06067 D8 1.03842 -0.00127 0.00000 -0.00467 -0.00461 1.03381 D9 3.13325 -0.00112 0.00000 -0.00407 -0.00402 3.12922 D10 -1.05348 0.00379 0.00000 0.00577 0.00550 -1.04799 D11 -3.11896 -0.01026 0.00000 -0.02799 -0.02769 3.13654 D12 1.03452 0.00641 0.00000 0.02193 0.02190 1.05642 D13 -1.45067 -0.00231 0.00000 -0.00506 -0.00490 -1.45558 D14 1.69203 -0.00205 0.00000 -0.00377 -0.00361 1.68842 D15 0.61151 0.00731 0.00000 0.02161 0.02107 0.63258 D16 -2.52897 0.00757 0.00000 0.02290 0.02236 -2.50661 D17 2.75340 -0.00511 0.00000 -0.01703 -0.01664 2.73676 D18 -0.38708 -0.00485 0.00000 -0.01573 -0.01535 -0.40243 D19 -3.12734 -0.00012 0.00000 -0.00054 -0.00053 -3.12787 D20 0.01005 0.00004 0.00000 0.00028 0.00027 0.01032 D21 0.00263 -0.00006 0.00000 -0.00036 -0.00036 0.00228 D22 3.14002 0.00011 0.00000 0.00046 0.00045 3.14047 D23 3.08641 -0.00035 0.00000 -0.00083 -0.00083 3.08558 D24 -1.07962 0.00067 0.00000 0.00319 0.00319 -1.07643 D25 0.97889 0.00013 0.00000 0.00014 0.00013 0.97902 D26 -0.04357 -0.00033 0.00000 -0.00080 -0.00081 -0.04437 D27 2.07358 0.00069 0.00000 0.00321 0.00322 2.07680 D28 -2.15109 0.00015 0.00000 0.00016 0.00016 -2.15094 D29 -0.00309 0.00017 0.00000 0.00083 0.00085 -0.00225 D30 3.13757 0.00005 0.00000 0.00022 0.00021 3.13778 D31 -3.14064 0.00003 0.00000 0.00009 0.00011 -3.14053 D32 0.00001 -0.00010 0.00000 -0.00052 -0.00052 -0.00051 D33 -3.13827 -0.00003 0.00000 -0.00020 -0.00020 -3.13847 D34 -0.00073 0.00011 0.00000 0.00054 0.00053 -0.00020 D35 3.14068 -0.00006 0.00000 -0.00029 -0.00029 3.14039 D36 -0.00005 0.00006 0.00000 0.00029 0.00032 0.00026 D37 -3.14061 -0.00030 0.00000 -0.00144 -0.00145 3.14112 D38 0.00092 0.00013 0.00000 0.00066 0.00067 0.00160 D39 0.00021 -0.00039 0.00000 -0.00194 -0.00195 -0.00175 D40 -3.14144 0.00004 0.00000 0.00017 0.00017 -3.14127 D41 -0.00012 0.00029 0.00000 0.00143 0.00145 0.00133 D42 3.14145 0.00048 0.00000 0.00237 0.00238 -3.13936 D43 -3.14041 -0.00032 0.00000 -0.00157 -0.00160 3.14117 D44 0.00025 -0.00053 0.00000 -0.00264 -0.00265 -0.00241 D45 0.00120 -0.00051 0.00000 -0.00250 -0.00250 -0.00131 D46 -3.14133 -0.00072 0.00000 -0.00357 -0.00356 3.13830 D47 3.14039 0.00035 0.00000 0.00167 0.00164 -3.14115 D48 -0.00114 -0.00014 0.00000 -0.00065 -0.00065 -0.00179 D49 -0.00027 0.00056 0.00000 0.00273 0.00268 0.00241 D50 3.14138 0.00008 0.00000 0.00041 0.00040 -3.14140 D51 -0.00107 -0.00016 0.00000 -0.00077 -0.00075 -0.00183 D52 3.14045 0.00039 0.00000 0.00185 0.00186 -3.14088 D53 0.00033 0.00015 0.00000 0.00074 0.00075 0.00108 D54 -3.14099 0.00000 0.00000 0.00000 -0.00001 -3.14100 D55 0.00058 -0.00014 0.00000 -0.00069 -0.00070 -0.00012 D56 -3.14128 0.00001 0.00000 0.00006 0.00005 -3.14123 D57 -3.13031 0.00020 0.00000 0.00165 0.00168 -3.12863 D58 -1.03933 0.00172 0.00000 0.00655 0.00654 -1.03279 D59 1.04593 -0.00163 0.00000 -0.00610 -0.00611 1.03982 D60 1.05651 -0.00172 0.00000 -0.00607 -0.00604 1.05047 D61 -3.13569 -0.00019 0.00000 -0.00117 -0.00118 -3.13687 D62 -1.05043 -0.00354 0.00000 -0.01383 -0.01383 -1.06426 D63 -1.03537 0.00193 0.00000 0.00794 0.00795 -1.02742 D64 1.05561 0.00346 0.00000 0.01283 0.01281 1.06842 D65 3.14087 0.00011 0.00000 0.00018 0.00015 3.14103 D66 -1.07413 -0.00177 0.00000 -0.00817 -0.00815 -1.08228 D67 1.04964 0.00042 0.00000 -0.00071 -0.00075 1.04888 D68 3.11283 -0.00330 0.00000 -0.01357 -0.01353 3.09930 D69 3.12045 -0.00231 0.00000 -0.01023 -0.01022 3.11023 D70 -1.03896 -0.00012 0.00000 -0.00277 -0.00283 -1.04179 D71 1.02423 -0.00384 0.00000 -0.01563 -0.01560 1.00863 D72 1.03310 0.00095 0.00000 0.00211 0.00212 1.03521 D73 -3.12632 0.00315 0.00000 0.00956 0.00951 -3.11681 D74 -1.06313 -0.00058 0.00000 -0.00330 -0.00327 -1.06639 D75 3.05831 -0.00039 0.00000 -0.00148 -0.00147 3.05683 D76 -0.08633 -0.00109 0.00000 -0.00507 -0.00504 -0.09138 D77 0.91694 -0.00080 0.00000 -0.00318 -0.00322 0.91372 D78 -2.22770 -0.00150 0.00000 -0.00677 -0.00679 -2.23448 D79 -1.11155 0.00077 0.00000 0.00195 0.00195 -1.10960 D80 2.02700 0.00007 0.00000 -0.00164 -0.00162 2.02538 D81 3.14034 -0.00412 0.00000 -0.01914 -0.01917 3.12116 D82 -0.00098 -0.00281 0.00000 -0.01322 -0.01322 -0.01419 D83 0.00178 -0.00341 0.00000 -0.01552 -0.01553 -0.01374 D84 -3.13953 -0.00210 0.00000 -0.00960 -0.00957 3.13408 D85 -2.11725 0.00185 0.00000 0.00296 0.00283 -2.11443 D86 2.11462 -0.01636 0.00000 -0.04810 -0.04801 2.06661 D87 0.00003 0.01199 0.00000 0.03400 0.03401 0.03405 D88 1.02406 0.00054 0.00000 -0.00296 -0.00308 1.02098 D89 -1.02726 -0.01767 0.00000 -0.05402 -0.05391 -1.08117 D90 3.14135 0.01068 0.00000 0.02807 0.02811 -3.11373 D91 3.12060 0.00639 0.00000 0.01890 0.01814 3.13874 D92 1.05677 -0.00846 0.00000 -0.02739 -0.02770 1.02906 D93 -1.03968 -0.00661 0.00000 -0.02868 -0.02761 -1.06729 D94 -1.07043 -0.01739 0.00000 -0.05759 -0.05727 -1.12770 D95 1.03663 -0.00179 0.00000 -0.01211 -0.01211 1.02452 D96 3.11047 0.00465 0.00000 0.00724 0.00692 3.11739 Item Value Threshold Converged? Maximum Force 0.120209 0.000450 NO RMS Force 0.016232 0.000300 NO Maximum Displacement 0.439614 0.001800 NO RMS Displacement 0.075569 0.001200 NO Predicted change in Energy=-5.385250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.696637 -4.239354 2.060664 2 6 0 7.439667 -3.634686 3.259028 3 8 0 6.225176 -5.528147 2.395982 4 7 0 2.646889 -0.436360 -0.150897 5 6 0 3.906643 -0.964046 -0.136367 6 6 0 4.250235 -1.993579 0.781258 7 7 0 3.486477 -2.629280 1.761906 8 6 0 4.293361 -3.476290 2.292198 9 7 0 5.559024 -3.439560 1.718340 10 6 0 5.488021 -2.485639 0.761611 11 7 0 6.455174 -2.054821 -0.093830 12 6 0 6.088827 -1.125798 -0.898418 13 7 0 4.810290 -0.547768 -0.951521 14 1 0 7.371986 -4.277969 1.207189 15 1 0 8.300151 -4.256053 3.519381 16 1 0 7.788894 -2.631408 3.010973 17 6 0 2.280649 0.594105 -1.085223 18 1 0 1.978295 -0.786591 0.494623 19 1 0 4.039256 -4.141513 3.083504 20 1 0 6.805856 -0.749913 -1.591826 21 1 0 6.767071 -3.580295 4.115695 22 1 0 6.980866 -6.083258 2.625561 23 6 0 0.790624 0.932726 -0.922804 24 6 0 0.335101 2.021742 -1.914077 25 6 0 1.044486 3.341277 -1.726584 26 6 0 0.843098 4.363288 -2.557452 27 15 0 1.593892 5.870598 -2.370480 28 1 0 2.899273 1.474609 -0.907863 29 1 0 2.475638 0.248792 -2.102264 30 1 0 0.210326 0.025970 -1.103510 31 1 0 0.605247 1.276529 0.097463 32 1 0 0.491035 1.681881 -2.939692 33 1 0 -0.735774 2.197773 -1.791389 34 1 0 1.715650 3.450788 -0.904313 35 1 0 0.173350 4.235400 -3.379925 36 8 0 0.566955 6.968783 -2.223043 37 8 0 2.470397 6.118289 -3.642529 38 8 0 2.568043 5.860255 -1.139884 39 1 0 2.076241 5.731634 -0.316389 40 1 0 2.921970 6.973891 -3.586098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534208 0.000000 3 O 1.412693 2.409363 0.000000 4 N 5.979484 6.695342 6.724361 0.000000 5 C 4.831010 5.580617 5.711341 1.365885 0.000000 6 C 3.558830 4.359479 4.359002 2.421685 1.421277 7 N 3.603710 4.345104 4.038064 3.028634 2.559880 8 C 2.532116 3.295314 2.820070 4.233291 3.515516 9 N 1.432138 2.438977 2.294592 4.581898 3.506918 10 C 2.494756 3.371398 3.531490 3.619979 2.371153 11 N 3.077715 3.834952 4.279726 4.138322 2.772474 12 C 4.338183 5.040203 5.500213 3.589018 2.317070 13 N 5.124390 5.845631 6.165375 2.309484 1.286212 14 H 1.089039 2.151380 2.071556 6.239303 4.979542 15 H 2.167808 1.092847 2.680629 7.747282 6.595811 16 H 2.163701 1.090898 3.348810 6.423073 5.268560 17 C 7.263600 7.960569 8.072178 1.438386 2.443771 18 H 6.052835 6.751308 6.643306 0.993164 2.036704 19 H 2.849114 3.442452 2.678374 5.111575 4.525644 20 H 5.052604 5.679297 6.250705 4.412664 3.251100 21 H 2.159275 1.090514 2.654277 6.712975 5.753855 22 H 1.949327 2.570464 0.965361 7.640650 6.579167 23 C 8.398362 9.086184 9.071470 2.432274 3.731728 24 C 9.770826 10.451366 10.500972 3.807287 4.983080 25 C 10.186070 10.696669 11.068052 4.395569 5.408930 26 C 11.384040 11.887546 12.302185 5.664079 6.605107 27 P 12.160764 12.498595 13.194672 6.768536 7.553306 28 H 7.475393 8.005189 8.427076 2.070869 2.749006 29 H 7.435742 8.274445 8.225952 2.075234 2.717260 30 H 8.383151 9.203016 8.903543 2.656701 3.946930 31 H 8.448915 8.990263 9.119781 2.676560 3.996757 32 H 9.928448 10.722570 10.645858 4.112424 5.150333 33 H 10.560097 11.241091 11.210653 4.590456 5.855615 34 H 9.630141 10.015075 10.575871 4.067525 4.988080 35 H 11.998947 12.602115 12.857393 6.194381 7.175819 36 O 13.473881 13.773918 14.474948 7.965931 8.856495 37 O 12.556603 12.940079 13.645565 7.428732 8.032150 38 O 11.370615 11.542835 12.472877 6.374298 7.026377 39 H 11.243622 11.370044 12.302572 6.196545 6.943695 40 H 13.109954 13.409222 14.247716 8.172398 8.710973 6 7 8 9 10 6 C 0.000000 7 N 1.396107 0.000000 8 C 2.117365 1.284406 0.000000 9 N 2.163774 2.225737 1.390167 0.000000 10 C 1.332150 2.242187 2.179747 1.352900 0.000000 11 N 2.373033 3.547805 3.519536 2.450418 1.361164 12 C 2.637191 4.013728 4.350694 3.532933 2.228414 13 N 2.325199 3.667133 4.400587 4.006398 2.673851 14 H 3.891682 4.257120 3.361230 2.061804 2.638241 15 H 5.386830 5.376483 4.262438 3.379969 4.318303 16 H 4.230906 4.480064 3.667317 2.701172 3.221009 17 C 3.749550 4.466585 5.659161 5.905774 4.814857 18 H 2.588569 2.697429 3.978101 4.621402 3.908481 19 H 3.155705 2.083035 1.064545 2.160116 3.198754 20 H 3.702625 5.079155 5.369488 4.443646 3.207506 21 H 4.468848 4.148138 3.074931 2.688214 3.752882 22 H 5.251979 4.988649 3.759002 3.135893 4.318074 23 C 4.841073 5.211830 6.484198 6.987859 6.048802 24 C 6.222210 6.713868 7.974266 8.385085 7.350399 25 C 6.710199 7.333514 8.554824 8.844677 7.738802 26 C 7.947661 8.633673 9.842886 10.070094 8.916237 27 P 8.878901 9.638798 10.788514 10.914201 9.736577 28 H 4.087365 4.930961 6.057662 6.174162 5.017202 29 H 4.061049 4.923099 6.040832 6.140703 4.975273 30 H 4.894056 5.098443 6.361433 6.970029 6.135219 31 H 4.944402 5.131004 6.403775 7.029129 6.199716 32 H 6.440967 7.047255 8.272671 8.579682 7.485835 33 H 7.003301 7.331695 8.611787 9.149984 8.196815 34 H 6.237499 6.871083 8.052744 8.314249 7.228226 35 H 8.528576 9.194513 10.421978 10.672526 9.516848 36 O 10.144767 10.794732 11.973849 12.197904 11.068475 37 O 9.409575 10.332487 11.428041 11.385562 10.125713 38 O 8.258526 9.018653 10.095889 10.178506 9.044108 39 H 8.099999 8.730003 9.823757 10.019017 8.962471 40 H 10.062484 11.006394 12.068196 11.980446 10.722401 11 12 13 14 15 11 N 0.000000 12 C 1.282442 0.000000 13 N 2.390080 1.404134 0.000000 14 H 2.734151 4.002033 5.013653 0.000000 15 H 4.615697 5.848539 6.776391 2.491626 0.000000 16 H 3.427982 4.521109 5.377266 2.477622 1.777452 17 C 5.042453 4.182724 2.778639 7.410397 8.997823 18 H 4.690110 4.353401 3.188819 6.464471 7.819987 19 H 4.504042 5.399165 5.458106 3.827044 4.284663 20 H 2.017363 1.065943 2.105501 4.538961 6.375764 21 H 4.488257 5.623691 6.221084 3.051569 1.778362 22 H 4.888736 6.147404 6.938917 2.328910 2.424481 23 C 6.457535 5.684107 4.283738 8.660401 10.151327 24 C 7.575418 6.636560 5.249402 9.947182 11.505442 25 C 7.814045 6.788666 5.468700 10.329433 11.742412 26 C 8.874511 7.771752 6.514300 11.466047 12.916214 27 P 9.572224 8.445174 7.318067 12.213907 13.498646 28 H 5.075821 4.115271 2.782787 7.587540 9.033851 29 H 5.017683 4.048935 2.722006 7.444345 9.263988 30 H 6.659375 5.993781 4.638098 8.669060 10.254371 31 H 6.734696 6.068987 4.702215 8.824551 10.076236 32 H 7.591629 6.586739 5.251678 10.003196 11.745679 33 H 8.525022 7.643213 6.245175 10.801041 12.308700 34 H 7.309699 6.330075 5.056430 9.807460 11.059843 35 H 9.477690 8.360214 7.090632 12.055681 13.629017 36 O 10.983174 9.887767 8.724747 13.585447 14.791034 37 O 9.760709 8.549852 7.559957 12.475076 13.889059 38 O 8.879890 7.826823 6.791606 11.461685 12.526192 39 H 8.936077 7.966428 6.878176 11.426214 12.377563 40 H 10.305198 9.102613 8.190367 13.014707 14.336119 16 17 18 19 20 16 H 0.000000 17 C 7.584426 0.000000 18 H 6.595334 2.119824 0.000000 19 H 4.042952 6.549585 4.712257 0.000000 20 H 5.068741 4.747687 5.259274 6.404352 0.000000 21 H 1.779023 8.037608 6.621882 2.970077 6.370899 22 H 3.566052 8.969344 7.590870 3.554315 6.801584 23 C 8.783703 1.536626 2.525017 7.235469 6.281870 24 C 10.073081 2.551530 4.048290 8.756843 7.046744 25 C 10.178627 3.079999 4.779649 9.386039 7.067488 26 C 11.321537 4.294269 6.093036 10.694272 7.914022 27 P 11.816184 5.474021 7.257737 11.660537 8.461800 28 H 7.491665 1.090614 2.815704 6.983652 4.547273 29 H 7.916529 1.091620 2.839576 6.972222 4.473114 30 H 9.023598 2.146940 2.517935 7.039865 6.658939 31 H 8.681319 2.161348 2.509873 7.075595 6.738525 32 H 10.357298 2.797326 4.483282 9.098389 6.899807 33 H 10.911170 3.488443 4.636642 9.314078 8.099683 34 H 9.444939 2.917634 4.470054 8.885092 6.635418 35 H 12.082762 4.792222 6.594720 11.264715 8.487684 36 O 13.104006 6.698350 8.338070 12.792771 9.944878 37 O 12.211171 6.090355 8.064462 12.367877 8.376980 38 O 10.797927 5.274269 6.870224 10.956132 7.864963 39 H 10.660497 5.198758 6.569215 10.625052 8.124435 40 H 12.628145 6.882393 8.818610 13.010923 8.872364 21 22 23 24 25 21 H 0.000000 22 H 2.920792 0.000000 23 C 9.026170 10.006699 0.000000 24 C 10.445631 11.422151 1.541454 0.000000 25 C 10.713933 11.958412 2.551789 1.509819 0.000000 26 C 11.946751 13.178245 3.800472 2.480893 1.332444 27 P 12.575836 14.031201 5.208031 4.075114 2.667193 28 H 8.108517 9.287940 2.177214 2.808345 2.755901 29 H 8.470025 9.096388 2.167525 2.785797 3.428235 30 H 9.123385 9.852353 1.091608 2.157706 3.474954 31 H 8.814931 10.060133 1.092479 2.162086 2.789850 32 H 10.810070 11.549343 2.172286 1.091654 2.128740 33 H 11.161201 12.150369 2.164411 1.092160 2.116867 34 H 10.007670 11.449041 2.682657 2.228836 1.067044 35 H 12.678587 13.743465 4.162466 2.659916 2.071683 36 O 13.780569 15.329807 6.178562 4.962100 3.692331 37 O 13.142069 14.439911 6.091683 4.932416 3.662767 38 O 11.592106 13.277766 5.242794 4.507726 3.001782 39 H 11.329575 13.126389 5.005004 4.398576 2.960908 40 H 13.619591 15.018272 6.937683 5.831923 4.492063 26 27 28 29 30 26 C 0.000000 27 P 1.694294 0.000000 28 H 3.910686 4.813314 0.000000 29 H 4.449883 5.696852 1.763147 0.000000 30 H 4.618082 6.138335 3.060600 2.485720 0.000000 31 H 4.078386 5.307885 2.512464 3.064867 1.778257 32 H 2.731300 4.368713 3.157673 2.587214 2.488455 33 H 2.787318 4.387748 3.810138 3.769395 2.466782 34 H 2.080113 2.831953 2.303533 3.502206 3.746339 35 H 1.068354 2.389726 4.600404 4.777655 4.785680 36 O 2.641342 1.510743 6.111903 6.986840 7.041533 37 O 2.627836 1.564519 5.406117 6.068232 6.976453 38 O 2.688093 1.569537 4.404253 5.694140 6.292777 39 H 2.900926 2.114536 4.376013 5.780175 6.054403 40 H 3.492144 2.111581 6.116826 6.901299 7.860653 31 32 33 34 35 31 H 0.000000 32 H 3.066214 0.000000 33 H 2.492948 1.757785 0.000000 34 H 2.638930 2.961669 2.892478 0.000000 35 H 4.586249 2.610592 2.738955 3.020423 0.000000 36 O 6.147192 5.335793 4.964470 3.928720 2.994108 37 O 6.396012 4.908520 5.392281 3.896541 2.981720 38 O 5.137523 5.001208 4.975283 2.566632 3.659575 39 H 4.709889 5.078887 4.750918 2.382842 3.904479 40 H 7.169084 5.859407 6.277848 4.589056 3.885454 36 37 38 39 40 36 O 0.000000 37 O 2.522176 0.000000 38 O 2.531091 2.517806 0.000000 39 H 2.728335 3.371656 0.967758 0.000000 40 H 2.721037 0.969102 2.710980 3.598536 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.185838 -0.680057 0.107313 2 6 0 -6.454506 -1.494953 1.379144 3 8 0 -7.179393 0.313623 -0.038114 4 7 0 -0.514177 1.198481 -0.132642 5 6 0 -1.481386 0.279961 -0.426695 6 6 0 -2.823743 0.481365 -0.005335 7 7 0 -3.402529 1.526223 0.717433 8 6 0 -4.640372 1.197277 0.813543 9 7 0 -4.920346 -0.015165 0.193736 10 6 0 -3.739367 -0.435229 -0.315356 11 7 0 -3.462270 -1.567367 -1.018383 12 6 0 -2.236371 -1.696047 -1.372319 13 7 0 -1.205093 -0.785010 -1.092910 14 1 0 -6.174646 -1.352567 -0.749198 15 1 0 -7.425789 -1.990912 1.308801 16 1 0 -5.678571 -2.251225 1.505782 17 6 0 0.844780 1.015655 -0.567115 18 1 0 -0.769591 2.007880 0.383122 19 1 0 -5.384346 1.776162 1.308166 20 1 0 -1.961793 -2.564302 -1.926373 21 1 0 -6.455056 -0.831212 2.244400 22 1 0 -8.040510 -0.117929 -0.102638 23 6 0 1.684877 2.237314 -0.163374 24 6 0 3.151139 2.105691 -0.620355 25 6 0 3.871336 0.931557 -0.002068 26 6 0 5.114989 0.612540 -0.358387 27 15 0 5.972927 -0.677293 0.327839 28 1 0 1.244728 0.105524 -0.118627 29 1 0 0.866166 0.890513 -1.651327 30 1 0 1.248537 3.123403 -0.628197 31 1 0 1.657000 2.354684 0.922424 32 1 0 3.196612 2.012827 -1.707100 33 1 0 3.697116 3.012273 -0.350483 34 1 0 3.367723 0.353641 0.740205 35 1 0 5.602933 1.196810 -1.107999 36 8 0 7.251556 -0.192209 0.969824 37 8 0 6.295684 -1.689083 -0.820998 38 8 0 5.088208 -1.442228 1.374546 39 1 0 4.873818 -0.868843 2.124095 40 1 0 6.791008 -2.448735 -0.479323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7441575 0.0688482 0.0662294 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1861.8129040513 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.18D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006648 -0.001036 -0.001236 Ang= -0.78 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.36335050 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016319627 -0.009887216 0.018226882 2 6 -0.000420537 0.000843448 -0.003463040 3 8 0.014068983 -0.000124821 -0.003485954 4 7 0.023032488 -0.007576902 -0.001914220 5 6 -0.025695624 -0.010369277 0.020922456 6 6 -0.048249726 0.003696935 0.017431109 7 7 0.007088941 0.002660740 -0.005474191 8 6 0.007719909 0.011181349 -0.013130023 9 7 -0.015506091 -0.011007786 0.006903960 10 6 0.035101793 0.010221431 -0.027063591 11 7 0.011644997 -0.018741881 0.014925360 12 6 -0.060695641 0.013911150 0.011219551 13 7 0.058033875 0.001173771 -0.025485596 14 1 -0.008185115 0.001300376 0.000641135 15 1 -0.003114719 0.003929705 -0.000350161 16 1 -0.000452900 -0.004845270 0.002437292 17 6 -0.006753156 0.003586952 -0.002153470 18 1 0.001684391 -0.002338088 0.001349968 19 1 0.002583585 -0.004108666 0.001736216 20 1 0.001324590 0.003798228 -0.004513650 21 1 0.003943459 -0.000232238 -0.003050981 22 1 -0.015515004 0.010964353 -0.004420036 23 6 0.004751307 0.002859305 -0.007496600 24 6 -0.001092875 -0.005598646 0.008043615 25 6 -0.011089562 0.007238008 -0.019266304 26 6 0.002218648 -0.059601813 0.007262328 27 15 -0.075829185 0.114177187 0.003791284 28 1 -0.002029518 -0.003618679 -0.003522184 29 1 -0.000412440 0.003780090 0.004187609 30 1 0.000358347 0.004163777 0.003797856 31 1 -0.001080995 -0.003555117 -0.002836754 32 1 -0.001369033 0.000928730 0.004228024 33 1 0.003820934 -0.002785524 -0.001317820 34 1 0.004416111 -0.001455652 0.005225090 35 1 -0.004087725 0.003889437 -0.005401374 36 8 0.037374585 -0.040926295 -0.001032785 37 8 0.034065035 0.006628634 -0.002694277 38 8 0.010674674 -0.019190258 0.024592334 39 1 0.011134488 0.009310961 -0.013400897 40 1 -0.009780921 -0.014280439 -0.005448159 ------------------------------------------------------------------- Cartesian Forces: Max 0.114177187 RMS 0.019829446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055256387 RMS 0.008808588 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.37D-02 DEPred=-5.39D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8611D-01 Trust test= 9.97D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00301 0.00756 0.01328 Eigenvalues --- 0.01329 0.01350 0.01533 0.01669 0.01725 Eigenvalues --- 0.01852 0.01852 0.02058 0.02099 0.02145 Eigenvalues --- 0.02265 0.02328 0.02469 0.02548 0.02799 Eigenvalues --- 0.03016 0.03302 0.03502 0.03580 0.03994 Eigenvalues --- 0.04056 0.04101 0.04550 0.04826 0.05280 Eigenvalues --- 0.05326 0.05471 0.05675 0.05689 0.05715 Eigenvalues --- 0.08042 0.08069 0.09205 0.09565 0.10550 Eigenvalues --- 0.11441 0.12026 0.12602 0.12935 0.14709 Eigenvalues --- 0.15878 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16131 0.17529 0.19770 0.21321 0.21830 Eigenvalues --- 0.21919 0.21984 0.21992 0.22000 0.22078 Eigenvalues --- 0.22286 0.23245 0.24566 0.24882 0.25000 Eigenvalues --- 0.25000 0.25000 0.26828 0.28000 0.28294 Eigenvalues --- 0.28932 0.32364 0.33652 0.33718 0.33749 Eigenvalues --- 0.33779 0.33793 0.33817 0.33840 0.33846 Eigenvalues --- 0.33901 0.33968 0.34595 0.38397 0.38450 Eigenvalues --- 0.38468 0.38478 0.40046 0.40875 0.41348 Eigenvalues --- 0.41462 0.41585 0.43713 0.46833 0.47749 Eigenvalues --- 0.48321 0.48891 0.49428 0.49593 0.49714 Eigenvalues --- 0.51938 0.57614 0.59658 0.60844 0.62078 Eigenvalues --- 0.62892 0.69255 0.69646 0.73165 RFO step: Lambda=-1.93462166D-02 EMin= 2.29999495D-03 Quartic linear search produced a step of 1.14176. Iteration 1 RMS(Cart)= 0.06612828 RMS(Int)= 0.00348349 Iteration 2 RMS(Cart)= 0.00652473 RMS(Int)= 0.00172465 Iteration 3 RMS(Cart)= 0.00003842 RMS(Int)= 0.00172451 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00172451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89923 -0.00360 -0.00195 -0.02126 -0.02322 2.87602 R2 2.66960 -0.01128 -0.03186 -0.00317 -0.03503 2.63457 R3 2.70635 0.00575 0.01367 0.00568 0.01935 2.72570 R4 2.05799 -0.00562 -0.02076 0.00185 -0.01891 2.03908 R5 2.06518 -0.00477 -0.01582 -0.00157 -0.01738 2.04780 R6 2.06150 -0.00516 -0.01778 -0.00046 -0.01823 2.04327 R7 2.06077 -0.00484 -0.01802 0.00185 -0.01618 2.04460 R8 1.82427 -0.01950 -0.05174 0.00197 -0.04977 1.77450 R9 2.58115 -0.02009 -0.04752 -0.00993 -0.05745 2.52370 R10 2.71816 0.00741 0.02346 -0.00203 0.02142 2.73958 R11 1.87681 0.00057 -0.00038 0.00297 0.00259 1.87940 R12 2.68582 -0.00567 -0.00291 -0.01608 -0.01938 2.66644 R13 2.43059 0.02545 0.01982 0.04107 0.06058 2.49117 R14 2.63826 -0.01323 -0.03630 -0.00029 -0.03677 2.60149 R15 2.51740 0.02663 0.06220 -0.00160 0.06040 2.57780 R16 2.42717 0.00029 -0.00021 -0.00446 -0.00462 2.42255 R17 2.62703 -0.01000 -0.02407 -0.01375 -0.03763 2.58941 R18 2.01170 0.00324 0.00899 0.00212 0.01111 2.02281 R19 2.55661 0.00546 0.00697 0.01279 0.01985 2.57646 R20 2.57223 -0.01562 -0.03722 -0.00540 -0.04232 2.52991 R21 2.42346 0.01231 0.00072 0.03044 0.03153 2.45500 R22 2.65343 -0.04160 -0.09351 -0.06961 -0.16302 2.49041 R23 2.01434 0.00517 0.01136 0.00832 0.01968 2.03402 R24 2.90380 -0.00416 -0.01266 -0.00688 -0.01953 2.88427 R25 2.06096 -0.00465 -0.01576 -0.00077 -0.01653 2.04443 R26 2.06286 -0.00517 -0.01707 -0.00178 -0.01885 2.04401 R27 2.91293 -0.00426 -0.00866 -0.01482 -0.02349 2.88944 R28 2.06284 -0.00428 -0.01488 -0.00012 -0.01500 2.04784 R29 2.06449 -0.00358 -0.01307 0.00091 -0.01216 2.05233 R30 2.85314 0.00384 0.01956 -0.00965 0.00991 2.86305 R31 2.06293 -0.00446 -0.01696 0.00228 -0.01468 2.04825 R32 2.06388 -0.00434 -0.01469 -0.00086 -0.01555 2.04833 R33 2.51795 -0.00565 0.00452 -0.02649 -0.02197 2.49598 R34 2.01642 0.00665 0.01447 0.01095 0.02542 2.04184 R35 3.20175 0.05360 0.15301 -0.01258 0.14043 3.34218 R36 2.01890 0.00626 0.01695 0.00477 0.02172 2.04061 R37 2.85489 -0.05526 -0.08363 -0.05334 -0.13697 2.71793 R38 2.95651 0.01901 0.03541 0.00785 0.04326 2.99977 R39 2.96600 0.02238 0.03900 0.01420 0.05321 3.01920 R40 1.83134 -0.01748 -0.04275 -0.00391 -0.04666 1.78468 R41 1.82880 -0.01830 -0.04721 -0.00034 -0.04756 1.78124 A1 1.91323 0.00507 0.02793 0.01816 0.04638 1.95961 A2 1.92977 0.00606 0.04073 -0.01335 0.02807 1.95784 A3 1.90263 -0.00005 0.00096 0.02082 0.02199 1.92462 A4 1.87666 -0.00747 -0.04711 0.01147 -0.03753 1.83913 A5 1.93974 0.00011 -0.00081 -0.00042 -0.00464 1.93510 A6 1.90189 -0.00375 -0.02056 -0.03755 -0.05916 1.84273 A7 1.92125 0.00143 0.01380 -0.01324 0.00051 1.92177 A8 1.91761 0.00180 0.00983 0.00153 0.01125 1.92886 A9 1.91192 0.00108 0.00149 0.01155 0.01295 1.92487 A10 1.90183 -0.00194 -0.01209 -0.00178 -0.01392 1.88791 A11 1.90376 -0.00133 -0.00802 0.00028 -0.00777 1.89599 A12 1.90731 -0.00110 -0.00513 0.00167 -0.00362 1.90369 A13 1.89631 0.00070 -0.01304 0.03486 0.02182 1.91813 A14 2.11591 0.00773 0.02632 0.01929 0.04561 2.16152 A15 2.06887 -0.00679 -0.03067 -0.00846 -0.03913 2.02974 A16 2.09835 -0.00094 0.00435 -0.01082 -0.00647 2.09188 A17 2.10561 -0.00079 -0.00904 0.00301 -0.00565 2.09996 A18 2.11320 -0.00076 -0.00774 0.00086 -0.00650 2.10670 A19 2.06437 0.00155 0.01678 -0.00386 0.01216 2.07652 A20 2.27981 0.01190 0.02613 0.02266 0.04921 2.32902 A21 2.07449 -0.01212 -0.03143 -0.02652 -0.05833 2.01617 A22 1.92888 0.00022 0.00530 0.00385 0.00912 1.93800 A23 1.81998 -0.00081 -0.02427 0.02585 0.00139 1.82137 A24 1.96503 0.00937 0.05225 -0.03977 0.01262 1.97765 A25 2.17612 -0.00076 -0.00808 0.02934 0.02111 2.19724 A26 2.14203 -0.00860 -0.04417 0.01042 -0.03389 2.10814 A27 2.22658 0.00108 0.01646 -0.02059 -0.00425 2.22233 A28 2.21992 -0.00013 0.01266 -0.02319 -0.01066 2.20927 A29 1.83668 -0.00095 -0.02912 0.04379 0.01491 1.85159 A30 1.87421 -0.00783 -0.00415 -0.03372 -0.03803 1.83617 A31 2.15623 0.00842 0.02171 0.02644 0.04837 2.20460 A32 2.25274 -0.00059 -0.01756 0.00728 -0.01034 2.24241 A33 2.00490 -0.01194 -0.05696 -0.00299 -0.05896 1.94594 A34 2.19205 0.01865 0.08950 -0.02119 0.06868 2.26073 A35 2.06169 -0.00616 -0.02547 0.00857 -0.01708 2.04462 A36 2.02944 -0.01249 -0.06403 0.01261 -0.05160 1.97784 A37 2.07433 -0.00457 -0.03960 0.02811 -0.01193 2.06240 A38 1.91358 0.00007 0.00369 -0.00177 0.00188 1.91546 A39 1.90533 0.00067 0.00569 0.00173 0.00738 1.91271 A40 1.91037 0.00077 0.00712 -0.00327 0.00387 1.91424 A41 1.93363 0.00029 -0.00103 0.00700 0.00590 1.93953 A42 1.91919 -0.00041 -0.00635 0.00591 -0.00047 1.91872 A43 1.88135 -0.00138 -0.00902 -0.00981 -0.01886 1.86249 A44 1.95440 0.00424 0.02287 0.00373 0.02632 1.98072 A45 1.89118 -0.00083 -0.00814 0.01152 0.00344 1.89462 A46 1.90986 -0.00045 0.00013 0.00617 0.00593 1.91579 A47 1.90001 -0.00123 -0.00261 -0.00914 -0.01184 1.88817 A48 1.90508 -0.00071 -0.00476 0.01115 0.00592 1.91100 A49 1.90266 -0.00114 -0.00803 -0.02452 -0.03259 1.87006 A50 1.98094 0.00486 0.03151 -0.01182 0.01968 2.00062 A51 1.91986 -0.00195 -0.01344 0.00510 -0.00858 1.91128 A52 1.90857 -0.00184 -0.00926 -0.00371 -0.01317 1.89540 A53 1.89826 -0.00064 -0.00295 0.00793 0.00506 1.90332 A54 1.88166 -0.00074 -0.00641 0.01271 0.00640 1.88806 A55 1.87107 0.00010 -0.00076 -0.01013 -0.01115 1.85991 A56 2.11988 0.00943 0.03853 0.01154 0.05004 2.16992 A57 2.07250 -0.00674 -0.03209 -0.00354 -0.03565 2.03685 A58 2.09079 -0.00269 -0.00646 -0.00805 -0.01454 2.07625 A59 2.14907 0.00797 0.05410 -0.03051 0.02348 2.17256 A60 2.07486 0.00058 -0.01701 0.04862 0.03149 2.10635 A61 2.05924 -0.00856 -0.03712 -0.01823 -0.05544 2.00379 A62 1.93504 0.00687 0.03595 0.03748 0.07447 2.00951 A63 1.87484 -0.00768 -0.02857 -0.04742 -0.08619 1.78865 A64 1.93445 -0.00423 0.00021 -0.07756 -0.08727 1.84718 A65 1.92313 0.01144 0.04495 0.06927 0.11644 2.03957 A66 1.92855 0.00432 0.00877 0.05707 0.06904 1.99759 A67 1.86586 -0.01154 -0.06254 -0.04369 -0.11673 1.74913 A68 1.93209 0.00562 0.02509 0.01511 0.04020 1.97229 A69 1.93118 0.00546 0.01883 0.02608 0.04491 1.97609 D1 1.06612 0.00206 0.01168 0.00838 0.01972 1.08584 D2 -3.12259 0.00170 0.01145 -0.00118 0.00991 -3.11267 D3 -1.02718 0.00213 0.01212 0.00902 0.02084 -1.00634 D4 3.13211 -0.00030 -0.00498 0.02560 0.02106 -3.13002 D5 -1.05659 -0.00066 -0.00521 0.01605 0.01125 -1.04534 D6 1.03882 -0.00022 -0.00454 0.02624 0.02217 1.06099 D7 -1.06067 -0.00123 -0.00503 -0.01568 -0.02083 -1.08150 D8 1.03381 -0.00160 -0.00526 -0.02524 -0.03064 1.00317 D9 3.12922 -0.00116 -0.00460 -0.01504 -0.01971 3.10951 D10 -1.04799 0.00089 0.00628 -0.00566 -0.00013 -1.04811 D11 3.13654 -0.00487 -0.03161 -0.00681 -0.03758 3.09896 D12 1.05642 0.00425 0.02501 0.03206 0.05698 1.11340 D13 -1.45558 -0.00131 -0.00560 -0.01080 -0.01618 -1.47175 D14 1.68842 -0.00129 -0.00412 -0.01736 -0.02128 1.66714 D15 0.63258 0.00378 0.02406 0.01055 0.03292 0.66550 D16 -2.50661 0.00379 0.02553 0.00399 0.02781 -2.47880 D17 2.73676 -0.00259 -0.01900 -0.00463 -0.02214 2.71462 D18 -0.40243 -0.00258 -0.01753 -0.01119 -0.02725 -0.42968 D19 -3.12787 -0.00014 -0.00061 -0.00473 -0.00529 -3.13316 D20 0.01032 0.00002 0.00031 0.00010 0.00038 0.01071 D21 0.00228 -0.00009 -0.00041 -0.00361 -0.00399 -0.00172 D22 3.14047 0.00007 0.00051 0.00121 0.00167 -3.14104 D23 3.08558 -0.00013 -0.00095 0.00228 0.00134 3.08692 D24 -1.07643 0.00068 0.00365 0.01090 0.01457 -1.06186 D25 0.97902 -0.00015 0.00015 -0.00184 -0.00170 0.97732 D26 -0.04437 -0.00015 -0.00092 0.00113 0.00019 -0.04418 D27 2.07680 0.00067 0.00367 0.00975 0.01343 2.09023 D28 -2.15094 -0.00016 0.00018 -0.00300 -0.00284 -2.15378 D29 -0.00225 0.00013 0.00097 0.00225 0.00330 0.00105 D30 3.13778 0.00005 0.00024 0.00169 0.00199 3.13977 D31 -3.14053 -0.00003 0.00013 -0.00246 -0.00224 3.14041 D32 -0.00051 -0.00010 -0.00060 -0.00301 -0.00355 -0.00406 D33 -3.13847 -0.00007 -0.00023 -0.00259 -0.00276 -3.14124 D34 -0.00020 0.00009 0.00061 0.00213 0.00280 0.00260 D35 3.14039 -0.00004 -0.00033 0.00010 -0.00030 3.14009 D36 0.00026 0.00004 0.00036 0.00064 0.00102 0.00128 D37 3.14112 -0.00007 -0.00166 0.00353 0.00180 -3.14027 D38 0.00160 0.00013 0.00077 0.00291 0.00374 0.00534 D39 -0.00175 -0.00012 -0.00223 0.00310 0.00083 -0.00092 D40 -3.14127 0.00008 0.00020 0.00249 0.00277 -3.13850 D41 0.00133 0.00007 0.00166 -0.00413 -0.00249 -0.00116 D42 -3.13936 0.00048 0.00271 0.01254 0.01566 -3.12370 D43 3.14117 -0.00014 -0.00183 0.00069 -0.00120 3.13997 D44 -0.00241 -0.00015 -0.00303 0.00604 0.00304 0.00063 D45 -0.00131 -0.00054 -0.00286 -0.01560 -0.01829 -0.01959 D46 3.13830 -0.00055 -0.00406 -0.01024 -0.01405 3.12426 D47 -3.14115 0.00013 0.00187 0.00010 0.00200 -3.13916 D48 -0.00179 -0.00007 -0.00074 0.00079 0.00009 -0.00169 D49 0.00241 0.00014 0.00307 -0.00523 -0.00221 0.00020 D50 -3.14140 -0.00006 0.00046 -0.00455 -0.00412 3.13766 D51 -0.00183 -0.00011 -0.00086 -0.00185 -0.00269 -0.00452 D52 -3.14088 0.00014 0.00213 -0.00256 -0.00029 -3.14117 D53 0.00108 0.00009 0.00086 0.00086 0.00171 0.00279 D54 -3.14100 0.00002 -0.00001 0.00092 0.00089 -3.14011 D55 -0.00012 -0.00009 -0.00080 -0.00117 -0.00198 -0.00210 D56 -3.14123 -0.00002 0.00006 -0.00123 -0.00120 3.14076 D57 -3.12863 0.00046 0.00192 0.00842 0.01040 -3.11823 D58 -1.03279 0.00100 0.00747 0.00695 0.01447 -1.01832 D59 1.03982 -0.00112 -0.00698 -0.01233 -0.01938 1.02044 D60 1.05047 -0.00060 -0.00689 0.00294 -0.00390 1.04658 D61 -3.13687 -0.00006 -0.00135 0.00147 0.00017 -3.13670 D62 -1.06426 -0.00218 -0.01579 -0.01780 -0.03368 -1.09794 D63 -1.02742 0.00119 0.00908 0.00697 0.01608 -1.01134 D64 1.06842 0.00174 0.01462 0.00550 0.02015 1.08856 D65 3.14103 -0.00039 0.00018 -0.01378 -0.01371 3.12732 D66 -1.08228 -0.00099 -0.00930 -0.02576 -0.03514 -1.11742 D67 1.04888 0.00015 -0.00086 -0.02000 -0.02106 1.02782 D68 3.09930 -0.00196 -0.01544 -0.03152 -0.04692 3.05238 D69 3.11023 -0.00179 -0.01167 -0.03641 -0.04802 3.06221 D70 -1.04179 -0.00065 -0.00323 -0.03064 -0.03394 -1.07574 D71 1.00863 -0.00276 -0.01781 -0.04216 -0.05980 0.94883 D72 1.03521 0.00072 0.00241 -0.00793 -0.00548 1.02973 D73 -3.11681 0.00186 0.01086 -0.00216 0.00860 -3.10822 D74 -1.06639 -0.00025 -0.00373 -0.01369 -0.01726 -1.08365 D75 3.05683 -0.00019 -0.00168 -0.01069 -0.01239 3.04445 D76 -0.09138 -0.00067 -0.00576 -0.01952 -0.02522 -0.11660 D77 0.91372 -0.00054 -0.00367 -0.01500 -0.01880 0.89492 D78 -2.23448 -0.00101 -0.00775 -0.02383 -0.03164 -2.26612 D79 -1.10960 0.00007 0.00223 -0.01399 -0.01173 -1.12133 D80 2.02538 -0.00041 -0.00185 -0.02283 -0.02457 2.00081 D81 3.12116 -0.00284 -0.02189 -0.03747 -0.05981 3.06136 D82 -0.01419 -0.00166 -0.01509 -0.01582 -0.03057 -0.04477 D83 -0.01374 -0.00234 -0.01773 -0.02856 -0.04663 -0.06037 D84 3.13408 -0.00116 -0.01093 -0.00692 -0.01740 3.11669 D85 -2.11443 0.00140 0.00323 0.00595 0.00897 -2.10545 D86 2.06661 -0.01180 -0.05482 -0.07096 -0.12207 1.94454 D87 0.03405 0.00879 0.03884 0.05083 0.08532 0.11937 D88 1.02098 0.00026 -0.00351 -0.01529 -0.01845 1.00254 D89 -1.08117 -0.01294 -0.06156 -0.09220 -0.14948 -1.23065 D90 -3.11373 0.00765 0.03210 0.02959 0.05790 -3.05583 D91 3.13874 0.00630 0.02071 0.03791 0.05223 -3.09222 D92 1.02906 -0.00402 -0.03163 -0.01900 -0.05212 0.97695 D93 -1.06729 -0.00875 -0.03152 -0.10066 -0.12429 -1.19158 D94 -1.12770 -0.01288 -0.06539 -0.10828 -0.16763 -1.29534 D95 1.02452 -0.00403 -0.01382 -0.07448 -0.08790 0.93662 D96 3.11739 0.00524 0.00790 0.01502 0.01648 3.13388 Item Value Threshold Converged? Maximum Force 0.055256 0.000450 NO RMS Force 0.008809 0.000300 NO Maximum Displacement 0.266271 0.001800 NO RMS Displacement 0.066327 0.001200 NO Predicted change in Energy=-2.964423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.679481 -4.247934 2.103281 2 6 0 7.474175 -3.651705 3.256199 3 8 0 6.153770 -5.500763 2.415878 4 7 0 2.719888 -0.434397 -0.182390 5 6 0 3.933924 -0.989250 -0.140279 6 6 0 4.225393 -1.994099 0.806453 7 7 0 3.488764 -2.604161 1.796589 8 6 0 4.300819 -3.443221 2.325708 9 7 0 5.542949 -3.434313 1.747235 10 6 0 5.493807 -2.493981 0.761219 11 7 0 6.464642 -2.117938 -0.080431 12 6 0 6.057562 -1.188777 -0.892023 13 7 0 4.877937 -0.607429 -0.977472 14 1 0 7.289842 -4.297894 1.214868 15 1 0 8.324625 -4.282088 3.487810 16 1 0 7.843673 -2.669957 2.994011 17 6 0 2.334811 0.594717 -1.128084 18 1 0 2.058280 -0.771353 0.479302 19 1 0 4.074264 -4.116164 3.126728 20 1 0 6.767898 -0.819128 -1.611276 21 1 0 6.852808 -3.571663 4.138311 22 1 0 6.849314 -6.096628 2.623061 23 6 0 0.859835 0.940254 -0.942040 24 6 0 0.353517 1.998600 -1.922583 25 6 0 1.003153 3.359222 -1.773950 26 6 0 0.788601 4.379606 -2.584716 27 15 0 1.452987 6.001784 -2.349997 28 1 0 2.960039 1.466729 -0.989802 29 1 0 2.507273 0.245152 -2.137053 30 1 0 0.274106 0.039681 -1.084270 31 1 0 0.687083 1.277134 0.075882 32 1 0 0.494984 1.648053 -2.938413 33 1 0 -0.714791 2.116826 -1.782417 34 1 0 1.669487 3.489918 -0.933480 35 1 0 0.146047 4.273410 -3.446061 36 8 0 0.476072 7.050113 -2.226512 37 8 0 2.489327 6.124475 -3.546164 38 8 0 2.458964 5.886290 -1.114161 39 1 0 2.020014 5.809335 -0.283571 40 1 0 2.969674 6.937544 -3.536391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521922 0.000000 3 O 1.394155 2.422524 0.000000 4 N 5.953632 6.691652 6.649105 0.000000 5 C 4.815669 5.581945 5.640514 1.335485 0.000000 6 C 3.575484 4.393574 4.313418 2.382651 1.411020 7 N 3.602322 4.371648 3.984479 3.035688 2.560775 8 C 2.520927 3.313528 2.770385 4.224088 3.498239 9 N 1.442378 2.460461 2.256191 4.548914 3.482815 10 C 2.506653 3.389264 3.494880 3.581467 2.347370 11 N 3.058046 3.808503 4.215650 4.107054 2.771651 12 C 4.326324 5.027977 5.435502 3.494672 2.261585 13 N 5.098027 5.825121 6.089933 2.306355 1.318271 14 H 1.079034 2.149086 2.044499 6.145195 4.903645 15 H 2.150485 1.083648 2.710502 7.725812 6.579063 16 H 2.153777 1.081250 3.347159 6.429652 5.285327 17 C 7.264238 7.979166 8.018664 1.449723 2.458022 18 H 6.006615 6.733461 6.549097 0.994535 1.987310 19 H 2.802135 3.433930 2.597453 5.132251 4.524447 20 H 5.055934 5.675793 6.205870 4.310002 3.197527 21 H 2.151448 1.081954 2.678965 6.752178 5.787492 22 H 1.927870 2.601724 0.939022 7.548747 6.497759 23 C 8.370159 9.080792 8.988217 2.434446 3.716965 24 C 9.759334 10.461811 10.426198 3.814113 4.992311 25 C 10.252924 10.785621 11.071713 4.457778 5.492495 26 C 11.450513 11.971430 12.304985 5.716264 6.685278 27 P 12.337125 12.683610 13.308625 6.908544 7.740313 28 H 7.487242 8.037680 8.387163 2.079391 2.775243 29 H 7.454903 8.303178 8.187897 2.080313 2.747032 30 H 8.341041 9.181884 8.804430 2.649526 3.917153 31 H 8.399141 8.970646 9.016658 2.669895 3.965501 32 H 9.921157 10.731717 10.573356 4.108827 5.158607 33 H 10.501623 11.212616 11.082890 4.567915 5.827081 34 H 9.705479 10.111903 10.590530 4.131310 5.081317 35 H 12.086946 12.705478 12.883691 6.280100 7.278172 36 O 13.596884 13.912672 14.536592 8.076573 8.996691 37 O 12.532378 12.911024 13.569091 7.374750 8.018229 38 O 11.439721 11.628660 12.481095 6.394323 7.099085 39 H 11.338270 11.479944 12.340716 6.283650 7.064301 40 H 13.064590 13.362709 14.152012 8.102916 8.677408 6 7 8 9 10 6 C 0.000000 7 N 1.376651 0.000000 8 C 2.100899 1.281960 0.000000 9 N 2.166850 2.216137 1.370254 0.000000 10 C 1.364112 2.259276 2.184468 1.363403 0.000000 11 N 2.411667 3.551827 3.496857 2.433665 1.338770 12 C 2.624921 3.978778 4.303772 3.503276 2.180501 13 N 2.351820 3.689466 4.391557 3.982152 2.638450 14 H 3.855532 4.201824 3.301317 2.020105 2.585661 15 H 5.406318 5.390846 4.271439 3.389107 4.318004 16 H 4.281839 4.517010 3.687327 2.726174 3.246260 17 C 3.744156 4.485325 5.665581 5.898533 4.805078 18 H 2.509684 2.672212 3.946780 4.565296 3.853540 19 H 3.147963 2.097196 1.070426 2.127194 3.200345 20 H 3.700041 5.054959 5.335933 4.429366 3.171304 21 H 4.526951 4.211473 3.132838 2.729806 3.796450 22 H 5.197670 4.916674 3.691046 3.092181 4.275854 23 C 4.795272 5.193672 6.460139 6.949862 6.014046 24 C 6.195216 6.696822 7.952520 8.361477 7.335438 25 C 6.760130 7.381663 8.599710 8.897224 7.800835 26 C 7.995979 8.675236 9.881526 10.120620 8.976661 27 P 9.032361 9.767336 10.916981 11.070457 9.908880 28 H 4.099388 4.961418 6.074364 6.179240 5.017297 29 H 4.078040 4.955346 6.061117 6.151543 4.982189 30 H 4.829468 5.061944 6.322418 6.917135 6.088559 31 H 4.873842 5.086718 6.356301 6.969260 6.147812 32 H 6.419131 7.033085 8.253267 8.559655 7.472078 33 H 6.928735 7.264081 8.540910 9.079256 8.141026 34 H 6.295591 6.921043 8.100285 8.374659 7.300991 35 H 8.602709 9.271468 10.493895 10.747365 9.596734 36 O 10.249588 10.884239 12.060740 12.303946 11.189009 37 O 9.373924 10.282654 11.371068 11.345268 10.092484 38 O 8.301179 9.034418 10.112611 10.226055 9.108033 39 H 8.182019 8.790405 9.880294 10.098529 9.061119 40 H 10.010563 10.943230 11.995684 11.921152 10.667444 11 12 13 14 15 11 N 0.000000 12 C 1.299129 0.000000 13 N 2.367267 1.317870 0.000000 14 H 2.666639 3.952735 4.923736 0.000000 15 H 4.568964 5.821605 6.732126 2.497457 0.000000 16 H 3.414476 4.526074 5.368639 2.474320 1.753317 17 C 5.050899 4.134664 2.816972 7.347068 8.998199 18 H 4.641403 4.248415 3.177975 6.351913 7.787391 19 H 4.471318 5.352889 5.459081 3.745421 4.268897 20 H 2.030359 1.076356 2.004613 4.512353 6.357371 21 H 4.479037 5.622705 6.233620 3.043834 1.759006 22 H 4.825643 6.088489 6.854303 2.326482 2.493369 23 C 6.442730 5.617084 4.306010 8.569448 10.130129 24 C 7.595081 6.614949 5.306128 9.879375 11.500346 25 C 7.918027 6.856321 5.602022 10.348281 11.818616 26 C 8.983705 7.850735 6.646535 11.489212 12.988155 27 P 9.808032 8.662099 7.569399 12.363677 13.676894 28 H 5.095001 4.081166 2.824998 7.539141 9.048574 29 H 5.047243 4.026264 2.773368 7.399163 9.272355 30 H 6.632175 5.915609 4.650314 8.562777 10.217263 31 H 6.703069 5.988288 4.714275 8.716344 10.043817 32 H 7.614957 6.570966 5.304976 9.938518 11.737385 33 H 8.507305 7.588450 6.272807 10.686744 12.265090 34 H 7.427600 6.414600 5.204262 9.841433 11.146423 35 H 9.596949 8.444205 7.232379 12.092366 13.717297 36 O 11.158933 10.040577 8.920452 13.676543 14.922199 37 O 9.785285 8.559230 7.590927 12.423291 13.850056 38 O 9.010090 7.940770 6.930982 11.509969 12.608728 39 H 9.090525 8.102196 7.058619 11.496630 12.482318 40 H 10.303408 9.086519 8.192445 12.941151 14.279182 16 17 18 19 20 16 H 0.000000 17 C 7.615597 0.000000 18 H 6.587809 2.127512 0.000000 19 H 4.039502 6.581908 4.718137 0.000000 20 H 5.078535 4.678107 5.152989 6.369834 0.000000 21 H 1.761905 8.093573 6.649629 3.006673 6.375061 22 H 3.587260 8.900895 7.477183 3.446276 6.766702 23 C 8.792048 1.526290 2.527070 7.242567 6.200686 24 C 10.103007 2.554925 4.043255 8.759557 7.012901 25 C 10.289663 3.135752 4.822042 9.451442 7.121611 26 C 11.427711 4.340268 6.126391 10.751478 7.982882 27 P 12.024906 5.613115 7.365235 11.799935 8.678641 28 H 7.538754 1.081868 2.824968 7.025383 4.484546 29 H 7.956308 1.081646 2.842568 7.013125 4.422901 30 H 9.015146 2.134594 2.507152 7.031696 6.571500 31 H 8.678236 2.151798 2.497845 7.061751 6.649595 32 H 10.384705 2.787790 4.469698 9.100735 6.870060 33 H 10.907559 3.470596 4.598573 9.267411 8.039884 34 H 9.565030 2.977031 4.506167 8.951018 6.709774 35 H 12.204028 4.867904 6.671937 11.358582 8.552735 36 O 13.267070 6.806878 8.426158 12.895344 10.094084 37 O 12.197743 6.037318 7.996413 12.325185 8.382338 38 O 10.912448 5.293048 6.857396 10.983780 7.986029 39 H 10.796108 5.291932 6.624870 10.694186 8.260855 40 H 12.597860 6.814283 8.739767 12.953831 8.848646 21 22 23 24 25 21 H 0.000000 22 H 2.944732 0.000000 23 C 9.059971 9.904621 0.000000 24 C 10.488233 11.330974 1.529025 0.000000 25 C 10.826377 11.955100 2.562035 1.515061 0.000000 26 C 12.049745 13.175913 3.812165 2.509364 1.320817 27 P 12.763505 14.150026 5.287084 4.173368 2.741772 28 H 8.175364 9.240325 2.165714 2.819029 2.832988 29 H 8.534163 9.040475 2.150645 2.785541 3.477305 30 H 9.143110 9.727896 1.083669 2.132238 3.467927 31 H 8.833477 9.941508 1.086046 2.150730 2.803010 32 H 10.851146 11.458080 2.149326 1.083885 2.131269 33 H 11.166130 12.003531 2.137756 1.083931 2.120130 34 H 10.122045 11.462175 2.675144 2.221290 1.080496 35 H 12.808141 13.758842 4.229603 2.745685 2.089575 36 O 13.928239 15.393940 6.255200 5.062132 3.755703 37 O 13.118925 14.367470 6.026015 4.921437 3.605008 38 O 11.676780 13.297832 5.200973 4.494507 2.990114 39 H 11.441681 13.172799 5.048520 4.470490 3.042744 40 H 13.580250 14.929170 6.866555 5.817373 4.447224 26 27 28 29 30 26 C 0.000000 27 P 1.768604 0.000000 28 H 3.967839 4.968708 0.000000 29 H 4.499772 5.856250 1.735923 0.000000 30 H 4.620714 6.207938 3.042964 2.477419 0.000000 31 H 4.088327 5.365986 2.517530 3.045514 1.745793 32 H 2.769963 4.496551 3.147453 2.580623 2.464446 33 H 2.832675 4.484898 3.815133 3.743077 2.404133 34 H 2.072218 2.891861 2.400415 3.560755 3.724777 35 H 1.079846 2.428317 4.672175 4.849304 4.849630 36 O 2.712488 1.438265 6.234879 7.102202 7.105749 37 O 2.619431 1.587409 5.333963 6.045854 6.927687 38 O 2.687516 1.597692 4.449614 5.733331 6.241582 39 H 2.975865 2.151435 4.498960 5.884977 6.080973 40 H 3.493682 2.140916 6.034487 6.852742 7.801250 31 32 33 34 35 31 H 0.000000 32 H 3.043100 0.000000 33 H 2.474592 1.737709 0.000000 34 H 2.623040 2.965076 2.879385 0.000000 35 H 4.655584 2.696657 2.856503 3.041018 0.000000 36 O 6.218748 5.448799 5.094379 3.971292 3.050623 37 O 6.313795 4.938129 5.425719 3.799888 2.987880 38 O 5.079378 5.014755 4.972741 2.529530 3.659061 39 H 4.737801 5.166253 4.833252 2.434122 3.983989 40 H 7.092177 5.870297 6.315936 4.511292 3.883123 36 37 38 39 40 36 O 0.000000 37 O 2.579046 0.000000 38 O 2.554147 2.443828 0.000000 39 H 2.774582 3.311205 0.942592 0.000000 40 H 2.818955 0.944410 2.689453 3.571491 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.216393 -0.652668 0.148322 2 6 0 -6.494333 -1.524836 1.364184 3 8 0 -7.146845 0.376631 0.012416 4 7 0 -0.542044 1.121590 -0.167121 5 6 0 -1.526178 0.263144 -0.446528 6 6 0 -2.835299 0.503326 0.021975 7 7 0 -3.402818 1.508785 0.771736 8 6 0 -4.636333 1.174002 0.870649 9 7 0 -4.932795 0.000306 0.228663 10 6 0 -3.763958 -0.434729 -0.322183 11 7 0 -3.544064 -1.540454 -1.044212 12 6 0 -2.299814 -1.632994 -1.406172 13 7 0 -1.291923 -0.820427 -1.159855 14 1 0 -6.178643 -1.257193 -0.744673 15 1 0 -7.459464 -2.007274 1.263851 16 1 0 -5.740841 -2.294532 1.458623 17 6 0 0.826065 0.955769 -0.617098 18 1 0 -0.791748 1.916553 0.375817 19 1 0 -5.398777 1.729620 1.376396 20 1 0 -2.021887 -2.490570 -1.994271 21 1 0 -6.500259 -0.923593 2.263682 22 1 0 -8.009133 0.017430 -0.083491 23 6 0 1.661077 2.157230 -0.182578 24 6 0 3.117450 2.085608 -0.642760 25 6 0 3.910455 0.937676 -0.052162 26 6 0 5.148677 0.632914 -0.396379 27 15 0 6.118709 -0.631435 0.370708 28 1 0 1.230201 0.035102 -0.217742 29 1 0 0.846372 0.862833 -1.694552 30 1 0 1.218263 3.053952 -0.599883 31 1 0 1.627047 2.256529 0.898384 32 1 0 3.152574 2.020493 -1.724117 33 1 0 3.611274 3.011964 -0.372743 34 1 0 3.420526 0.351531 0.711955 35 1 0 5.656702 1.185504 -1.172667 36 8 0 7.347625 -0.181314 0.967166 37 8 0 6.236006 -1.719186 -0.779469 38 8 0 5.133507 -1.387177 1.376119 39 1 0 4.940829 -0.888721 2.152582 40 1 0 6.700998 -2.494979 -0.507735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7520401 0.0678315 0.0654925 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1860.8493926502 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.48D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000226 -0.001108 0.000152 Ang= 0.13 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39025808 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026784 0.000478524 -0.001511579 2 6 -0.001463968 -0.001311082 -0.001192572 3 8 -0.006375804 0.003621511 -0.000319987 4 7 -0.003549147 0.004439353 -0.003256173 5 6 -0.006803909 -0.006802785 0.010945883 6 6 -0.001141074 0.005695559 -0.005333335 7 7 -0.005326264 0.000759721 0.001892293 8 6 0.000660407 0.001064722 -0.001385647 9 7 0.002261812 0.000152475 0.000751431 10 6 0.007942347 -0.002628058 -0.000781301 11 7 0.000724972 -0.009803537 0.010464831 12 6 0.012737415 0.005884652 -0.012311540 13 7 -0.011848635 0.006590558 -0.001856372 14 1 0.002554291 -0.000256817 -0.001109346 15 1 0.001682194 -0.001036186 0.000684301 16 1 0.000329612 0.001343574 -0.000832399 17 6 -0.001943525 -0.001231750 0.001810569 18 1 -0.001008099 0.000434055 -0.000271052 19 1 -0.000547597 0.000969586 -0.000973335 20 1 0.003084574 -0.002680887 0.001501938 21 1 -0.000882286 0.000007221 0.001473411 22 1 0.007370472 -0.006287185 0.002548051 23 6 0.002278663 0.000884790 -0.001218316 24 6 0.002280771 0.001862434 0.000115261 25 6 0.000481264 -0.002099797 0.003636887 26 6 -0.003332006 -0.005367387 -0.006129265 27 15 0.017930366 -0.016829874 -0.001615367 28 1 0.001176616 0.001194972 0.000261120 29 1 0.000459383 -0.000891706 -0.001707206 30 1 -0.001544382 -0.001585893 0.000936428 31 1 -0.000017385 0.000114892 0.001624651 32 1 -0.000363083 -0.000294735 -0.001914450 33 1 -0.001587824 -0.000234857 -0.000169019 34 1 -0.002152312 -0.000657356 -0.001656886 35 1 -0.000996542 -0.000408004 0.001792456 36 8 -0.015158091 0.018543779 0.001786480 37 8 -0.003049796 -0.003723912 0.000800954 38 8 0.004621533 -0.002275361 -0.003694474 39 1 -0.003294028 0.004702298 0.008356986 40 1 0.003835850 0.007662494 -0.002144310 ------------------------------------------------------------------- Cartesian Forces: Max 0.018543779 RMS 0.004963881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023965515 RMS 0.003176186 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.69D-02 DEPred=-2.96D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 8.4853D-01 1.7732D+00 Trust test= 9.08D-01 RLast= 5.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00301 0.00755 0.01328 Eigenvalues --- 0.01328 0.01350 0.01529 0.01682 0.01728 Eigenvalues --- 0.01852 0.01858 0.02050 0.02101 0.02164 Eigenvalues --- 0.02250 0.02322 0.02483 0.02551 0.02804 Eigenvalues --- 0.03019 0.03293 0.03366 0.03490 0.03864 Eigenvalues --- 0.03972 0.04096 0.04490 0.04743 0.05076 Eigenvalues --- 0.05263 0.05338 0.05454 0.05576 0.05641 Eigenvalues --- 0.08384 0.08559 0.09241 0.09713 0.10635 Eigenvalues --- 0.12153 0.12270 0.12640 0.13061 0.14575 Eigenvalues --- 0.15841 0.15997 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16111 Eigenvalues --- 0.16186 0.17918 0.19959 0.20734 0.21227 Eigenvalues --- 0.21818 0.21880 0.21954 0.21996 0.22012 Eigenvalues --- 0.22217 0.23509 0.24556 0.24870 0.25000 Eigenvalues --- 0.25000 0.25244 0.26684 0.28041 0.28285 Eigenvalues --- 0.28949 0.32372 0.33671 0.33733 0.33751 Eigenvalues --- 0.33783 0.33799 0.33817 0.33840 0.33847 Eigenvalues --- 0.33901 0.34155 0.36876 0.38365 0.38457 Eigenvalues --- 0.38478 0.38493 0.40015 0.40666 0.41349 Eigenvalues --- 0.41462 0.41624 0.43379 0.45102 0.47811 Eigenvalues --- 0.47975 0.48885 0.49576 0.49679 0.50898 Eigenvalues --- 0.52174 0.57322 0.59855 0.61050 0.62460 Eigenvalues --- 0.64186 0.69205 0.69934 0.73493 RFO step: Lambda=-4.55416832D-03 EMin= 2.29989058D-03 Quartic linear search produced a step of -0.11128. Iteration 1 RMS(Cart)= 0.07049593 RMS(Int)= 0.00198509 Iteration 2 RMS(Cart)= 0.00304446 RMS(Int)= 0.00016747 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00016742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87602 -0.00046 0.00258 -0.00463 -0.00205 2.87397 R2 2.63457 0.00252 0.00390 0.00068 0.00458 2.63915 R3 2.72570 0.00439 -0.00215 0.01182 0.00967 2.73537 R4 2.03908 0.00237 0.00210 0.00354 0.00564 2.04472 R5 2.04780 0.00207 0.00193 0.00299 0.00492 2.05272 R6 2.04327 0.00153 0.00203 0.00148 0.00350 2.04677 R7 2.04460 0.00171 0.00180 0.00221 0.00401 2.04860 R8 1.77450 0.01001 0.00554 0.01126 0.01680 1.79129 R9 2.52370 0.00633 0.00639 0.00410 0.01050 2.53420 R10 2.73958 -0.00092 -0.00238 0.00088 -0.00150 2.73808 R11 1.87940 0.00034 -0.00029 0.00097 0.00068 1.88008 R12 2.66644 -0.00179 0.00216 -0.00717 -0.00502 2.66143 R13 2.49117 0.00794 -0.00674 0.01757 0.01084 2.50201 R14 2.60149 0.00125 0.00409 -0.00184 0.00225 2.60375 R15 2.57780 0.00967 -0.00672 0.02034 0.01359 2.59139 R16 2.42255 0.00210 0.00051 0.00153 0.00206 2.42461 R17 2.58941 0.00270 0.00419 -0.00065 0.00354 2.59294 R18 2.02281 -0.00122 -0.00124 -0.00128 -0.00252 2.02029 R19 2.57646 0.00015 -0.00221 0.00295 0.00072 2.57718 R20 2.52991 -0.00317 0.00471 -0.01145 -0.00676 2.52315 R21 2.45500 0.01137 -0.00351 0.01851 0.01501 2.47000 R22 2.49041 0.01806 0.01814 0.02019 0.03835 2.52876 R23 2.03402 0.00011 -0.00219 0.00291 0.00072 2.03474 R24 2.88427 0.00019 0.00217 -0.00215 0.00003 2.88430 R25 2.04443 0.00168 0.00184 0.00206 0.00390 2.04833 R26 2.04401 0.00195 0.00210 0.00248 0.00458 2.04859 R27 2.88944 0.00140 0.00261 0.00107 0.00369 2.89312 R28 2.04784 0.00203 0.00167 0.00319 0.00486 2.05270 R29 2.05233 0.00156 0.00135 0.00237 0.00372 2.05605 R30 2.86305 -0.00077 -0.00110 -0.00073 -0.00183 2.86122 R31 2.04825 0.00184 0.00163 0.00277 0.00440 2.05264 R32 2.04833 0.00152 0.00173 0.00180 0.00353 2.05186 R33 2.49598 0.00221 0.00244 0.00028 0.00273 2.49871 R34 2.04184 -0.00270 -0.00283 -0.00269 -0.00552 2.03632 R35 3.34218 0.00971 -0.01563 0.03637 0.02075 3.36292 R36 2.04061 -0.00080 -0.00242 0.00111 -0.00131 2.03931 R37 2.71793 0.02397 0.01524 0.01603 0.03127 2.74920 R38 2.99977 0.00183 -0.00481 0.00809 0.00328 3.00305 R39 3.01920 0.00427 -0.00592 0.01290 0.00698 3.02618 R40 1.78468 0.00853 0.00519 0.00898 0.01417 1.79885 R41 1.78124 0.00851 0.00529 0.00890 0.01419 1.79543 A1 1.95961 -0.00186 -0.00516 -0.00339 -0.00853 1.95108 A2 1.95784 -0.00154 -0.00312 -0.00224 -0.00539 1.95246 A3 1.92462 -0.00003 -0.00245 -0.00282 -0.00528 1.91934 A4 1.83913 0.00267 0.00418 0.00858 0.01286 1.85199 A5 1.93510 0.00026 0.00052 0.00143 0.00214 1.93724 A6 1.84273 0.00076 0.00658 -0.00095 0.00565 1.84838 A7 1.92177 0.00053 -0.00006 0.00323 0.00317 1.92494 A8 1.92886 -0.00082 -0.00125 -0.00297 -0.00421 1.92465 A9 1.92487 0.00016 -0.00144 0.00300 0.00156 1.92643 A10 1.88791 0.00011 0.00155 -0.00207 -0.00052 1.88739 A11 1.89599 -0.00026 0.00086 -0.00201 -0.00115 1.89485 A12 1.90369 0.00028 0.00040 0.00071 0.00113 1.90483 A13 1.91813 0.00006 -0.00243 0.00336 0.00093 1.91906 A14 2.16152 0.00037 -0.00508 0.00811 0.00303 2.16455 A15 2.02974 0.00081 0.00435 -0.00131 0.00305 2.03279 A16 2.09188 -0.00119 0.00072 -0.00679 -0.00607 2.08581 A17 2.09996 0.00559 0.00063 0.01892 0.01955 2.11951 A18 2.10670 -0.00253 0.00072 -0.00941 -0.00870 2.09800 A19 2.07652 -0.00306 -0.00135 -0.00951 -0.01085 2.06568 A20 2.32902 -0.00353 -0.00548 -0.00437 -0.00983 2.31919 A21 2.01617 0.00489 0.00649 0.00484 0.01132 2.02749 A22 1.93800 -0.00136 -0.00101 -0.00048 -0.00149 1.93651 A23 1.82137 -0.00132 -0.00015 -0.00614 -0.00627 1.81509 A24 1.97765 0.00382 -0.00140 0.01379 0.01240 1.99005 A25 2.19724 -0.00274 -0.00235 -0.00711 -0.00946 2.18778 A26 2.10814 -0.00108 0.00377 -0.00674 -0.00297 2.10517 A27 2.22233 0.00220 0.00047 0.00805 0.00853 2.23085 A28 2.20927 -0.00007 0.00119 -0.00077 0.00042 2.20969 A29 1.85159 -0.00213 -0.00166 -0.00730 -0.00898 1.84261 A30 1.83617 0.00099 0.00423 0.00013 0.00435 1.84052 A31 2.20460 0.00146 -0.00538 0.00934 0.00394 2.20853 A32 2.24241 -0.00245 0.00115 -0.00948 -0.00830 2.23411 A33 1.94594 0.00053 0.00656 -0.00499 0.00154 1.94749 A34 2.26073 -0.00519 -0.00764 -0.00646 -0.01409 2.24664 A35 2.04462 -0.00183 0.00190 -0.01778 -0.01588 2.02873 A36 1.97784 0.00702 0.00574 0.02423 0.02997 2.00781 A37 2.06240 0.00138 0.00133 0.00677 0.00813 2.07052 A38 1.91546 0.00000 -0.00021 0.00050 0.00030 1.91576 A39 1.91271 -0.00017 -0.00082 -0.00023 -0.00105 1.91166 A40 1.91424 -0.00018 -0.00043 -0.00057 -0.00101 1.91323 A41 1.93953 0.00012 -0.00066 0.00199 0.00134 1.94087 A42 1.91872 0.00022 0.00005 0.00175 0.00180 1.92053 A43 1.86249 -0.00001 0.00210 -0.00356 -0.00146 1.86103 A44 1.98072 -0.00045 -0.00293 0.00401 0.00110 1.98182 A45 1.89462 0.00006 -0.00038 0.00087 0.00047 1.89509 A46 1.91579 0.00014 -0.00066 0.00184 0.00121 1.91700 A47 1.88817 0.00045 0.00132 0.00213 0.00346 1.89163 A48 1.91100 0.00025 -0.00066 0.00319 0.00257 1.91358 A49 1.87006 -0.00046 0.00363 -0.01315 -0.00952 1.86055 A50 2.00062 -0.00107 -0.00219 -0.00030 -0.00249 1.99813 A51 1.91128 0.00025 0.00095 0.00033 0.00130 1.91258 A52 1.89540 0.00058 0.00147 0.00020 0.00167 1.89708 A53 1.90332 0.00064 -0.00056 0.00568 0.00512 1.90844 A54 1.88806 0.00009 -0.00071 0.00027 -0.00045 1.88761 A55 1.85991 -0.00047 0.00124 -0.00677 -0.00551 1.85440 A56 2.16992 -0.00030 -0.00557 0.00622 0.00062 2.17054 A57 2.03685 -0.00038 0.00397 -0.00760 -0.00366 2.03320 A58 2.07625 0.00068 0.00162 0.00159 0.00318 2.07943 A59 2.17256 0.00213 -0.00261 0.01203 0.00942 2.18198 A60 2.10635 -0.00203 -0.00350 -0.00480 -0.00830 2.09805 A61 2.00379 -0.00011 0.00617 -0.00750 -0.00133 2.00247 A62 2.00951 -0.00010 -0.00829 0.01108 0.00263 2.01214 A63 1.78865 0.00029 0.00959 -0.00933 0.00126 1.78991 A64 1.84718 0.00573 0.00971 0.01725 0.02785 1.87504 A65 2.03957 -0.00226 -0.01296 -0.00092 -0.01418 2.02539 A66 1.99759 -0.00337 -0.00768 -0.00602 -0.01422 1.98337 A67 1.74913 0.00072 0.01299 -0.01360 0.00037 1.74950 A68 1.97229 0.00268 -0.00447 0.02064 0.01616 1.98846 A69 1.97609 0.00134 -0.00500 0.01407 0.00907 1.98516 D1 1.08584 -0.00063 -0.00219 0.00265 0.00047 1.08631 D2 -3.11267 -0.00068 -0.00110 0.00026 -0.00082 -3.11349 D3 -1.00634 -0.00075 -0.00232 0.00118 -0.00113 -1.00747 D4 -3.13002 0.00045 -0.00234 0.00977 0.00740 -3.12262 D5 -1.04534 0.00041 -0.00125 0.00738 0.00611 -1.03924 D6 1.06099 0.00033 -0.00247 0.00830 0.00580 1.06679 D7 -1.08150 0.00041 0.00232 0.00534 0.00768 -1.07382 D8 1.00317 0.00036 0.00341 0.00296 0.00639 1.00956 D9 3.10951 0.00029 0.00219 0.00387 0.00608 3.11559 D10 -1.04811 0.00019 0.00001 0.01336 0.01341 -1.03470 D11 3.09896 0.00141 0.00418 0.01244 0.01660 3.11556 D12 1.11340 -0.00103 -0.00634 0.00827 0.00192 1.11532 D13 -1.47175 0.00032 0.00180 -0.00391 -0.00210 -1.47386 D14 1.66714 0.00015 0.00237 -0.01175 -0.00939 1.65774 D15 0.66550 -0.00111 -0.00366 -0.00373 -0.00731 0.65819 D16 -2.47880 -0.00128 -0.00309 -0.01158 -0.01460 -2.49340 D17 2.71462 0.00074 0.00246 0.00137 0.00377 2.71838 D18 -0.42968 0.00058 0.00303 -0.00647 -0.00352 -0.43320 D19 -3.13316 -0.00004 0.00059 -0.00312 -0.00254 -3.13570 D20 0.01071 -0.00010 -0.00004 -0.00399 -0.00403 0.00668 D21 -0.00172 -0.00002 0.00044 -0.00159 -0.00115 -0.00286 D22 -3.14104 -0.00008 -0.00019 -0.00246 -0.00264 3.13951 D23 3.08692 0.00013 -0.00015 0.00575 0.00560 3.09252 D24 -1.06186 0.00018 -0.00162 0.00841 0.00678 -1.05508 D25 0.97732 -0.00003 0.00019 0.00363 0.00382 0.98115 D26 -0.04418 0.00010 -0.00002 0.00413 0.00411 -0.04006 D27 2.09023 0.00014 -0.00149 0.00679 0.00529 2.09552 D28 -2.15378 -0.00007 0.00032 0.00202 0.00234 -2.15144 D29 0.00105 -0.00004 -0.00037 -0.00048 -0.00086 0.00020 D30 3.13977 -0.00004 -0.00022 -0.00126 -0.00149 3.13827 D31 3.14041 0.00003 0.00025 0.00037 0.00061 3.14102 D32 -0.00406 0.00002 0.00039 -0.00041 -0.00003 -0.00409 D33 -3.14124 0.00003 0.00031 0.00003 0.00032 -3.14091 D34 0.00260 -0.00005 -0.00031 -0.00086 -0.00116 0.00144 D35 3.14009 -0.00003 0.00003 -0.00106 -0.00101 3.13908 D36 0.00128 -0.00003 -0.00011 -0.00031 -0.00042 0.00086 D37 -3.14027 -0.00000 -0.00020 0.00008 -0.00012 -3.14039 D38 0.00534 0.00008 -0.00042 0.00312 0.00271 0.00804 D39 -0.00092 -0.00001 -0.00009 -0.00054 -0.00064 -0.00155 D40 -3.13850 0.00007 -0.00031 0.00251 0.00219 -3.13631 D41 -0.00116 0.00005 0.00028 0.00106 0.00135 0.00019 D42 -3.12370 -0.00000 -0.00174 0.00486 0.00306 -3.12063 D43 3.13997 -0.00020 0.00013 -0.00798 -0.00785 3.13212 D44 0.00063 -0.00006 -0.00034 -0.00143 -0.00178 -0.00115 D45 -0.01959 -0.00017 0.00204 -0.01158 -0.00957 -0.02916 D46 3.12426 -0.00004 0.00156 -0.00503 -0.00350 3.12076 D47 -3.13916 0.00017 -0.00022 0.00758 0.00732 -3.13184 D48 -0.00169 0.00010 -0.00001 0.00451 0.00448 0.00278 D49 0.00020 0.00004 0.00025 0.00111 0.00136 0.00156 D50 3.13766 -0.00003 0.00046 -0.00196 -0.00148 3.13618 D51 -0.00452 -0.00010 0.00030 -0.00392 -0.00362 -0.00814 D52 -3.14117 -0.00001 0.00003 -0.00021 -0.00020 -3.14137 D53 0.00279 0.00007 -0.00019 0.00247 0.00227 0.00506 D54 -3.14011 0.00002 -0.00010 0.00017 0.00009 -3.14002 D55 -0.00210 0.00000 0.00022 -0.00025 -0.00003 -0.00213 D56 3.14076 0.00006 0.00013 0.00200 0.00215 -3.14027 D57 -3.11823 -0.00013 -0.00116 -0.00447 -0.00563 -3.12386 D58 -1.01832 0.00019 -0.00161 0.00141 -0.00020 -1.01853 D59 1.02044 -0.00024 0.00216 -0.01284 -0.01068 1.00976 D60 1.04658 -0.00000 0.00043 -0.00582 -0.00539 1.04119 D61 -3.13670 0.00032 -0.00002 0.00006 0.00004 -3.13667 D62 -1.09794 -0.00011 0.00375 -0.01419 -0.01044 -1.10838 D63 -1.01134 -0.00021 -0.00179 -0.00376 -0.00555 -1.01689 D64 1.08856 0.00012 -0.00224 0.00213 -0.00012 1.08844 D65 3.12732 -0.00031 0.00153 -0.01213 -0.01059 3.11673 D66 -1.11742 -0.00052 0.00391 -0.07292 -0.06900 -1.18642 D67 1.02782 -0.00025 0.00234 -0.06542 -0.06305 0.96477 D68 3.05238 -0.00035 0.00522 -0.07321 -0.06799 2.98440 D69 3.06221 -0.00063 0.00534 -0.07806 -0.07273 2.98948 D70 -1.07574 -0.00036 0.00378 -0.07056 -0.06678 -1.14252 D71 0.94883 -0.00046 0.00665 -0.07835 -0.07171 0.87711 D72 1.02973 -0.00047 0.00061 -0.06532 -0.06471 0.96502 D73 -3.10822 -0.00020 -0.00096 -0.05782 -0.05877 3.11620 D74 -1.08365 -0.00030 0.00192 -0.06561 -0.06370 -1.14735 D75 3.04445 -0.00076 0.00138 -0.05301 -0.05162 2.99283 D76 -0.11660 -0.00035 0.00281 -0.04040 -0.03761 -0.15421 D77 0.89492 -0.00082 0.00209 -0.05762 -0.05550 0.83942 D78 -2.26612 -0.00042 0.00352 -0.04501 -0.04150 -2.30762 D79 -1.12133 -0.00065 0.00131 -0.05276 -0.05145 -1.17277 D80 2.00081 -0.00025 0.00273 -0.04016 -0.03744 1.96337 D81 3.06136 0.00032 0.00666 -0.00421 0.00252 3.06387 D82 -0.04477 0.00044 0.00340 0.00593 0.00931 -0.03546 D83 -0.06037 -0.00008 0.00519 -0.01698 -0.01176 -0.07214 D84 3.11669 0.00004 0.00194 -0.00684 -0.00497 3.11172 D85 -2.10545 -0.00166 -0.00100 -0.02319 -0.02423 -2.12969 D86 1.94454 0.00107 0.01358 -0.02200 -0.00876 1.93578 D87 0.11937 -0.00154 -0.00949 -0.00922 -0.01823 0.10114 D88 1.00254 -0.00181 0.00205 -0.03278 -0.03084 0.97170 D89 -1.23065 0.00092 0.01663 -0.03159 -0.01537 -1.24602 D90 -3.05583 -0.00169 -0.00644 -0.01881 -0.02483 -3.08066 D91 -3.09222 -0.00354 -0.00581 -0.02967 -0.03485 -3.12707 D92 0.97695 -0.00216 0.00580 -0.03599 -0.03004 0.94691 D93 -1.19158 0.00281 0.01383 -0.01792 -0.00488 -1.19646 D94 -1.29534 -0.00295 0.01865 -0.08713 -0.06900 -1.36433 D95 0.93662 -0.00092 0.00978 -0.06317 -0.05354 0.88307 D96 3.13388 -0.00506 -0.00183 -0.07703 -0.07819 3.05568 Item Value Threshold Converged? Maximum Force 0.023966 0.000450 NO RMS Force 0.003176 0.000300 NO Maximum Displacement 0.399733 0.001800 NO RMS Displacement 0.071560 0.001200 NO Predicted change in Energy=-2.861144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.688990 -4.273478 2.115259 2 6 0 7.506252 -3.647616 3.234782 3 8 0 6.173618 -5.518257 2.483149 4 7 0 2.708578 -0.445283 -0.188702 5 6 0 3.917266 -1.024560 -0.145169 6 6 0 4.224286 -2.012727 0.810215 7 7 0 3.496577 -2.592608 1.826398 8 6 0 4.312620 -3.430932 2.353180 9 7 0 5.548834 -3.456243 1.758315 10 6 0 5.490958 -2.535114 0.754281 11 7 0 6.454301 -2.194006 -0.104995 12 6 0 6.050565 -1.271783 -0.938623 13 7 0 4.856051 -0.672856 -1.010028 14 1 0 7.289679 -4.352179 1.218740 15 1 0 8.364342 -4.271232 3.468730 16 1 0 7.869886 -2.672679 2.934143 17 6 0 2.330555 0.570334 -1.150481 18 1 0 2.044916 -0.752744 0.485713 19 1 0 4.087464 -4.084143 3.169011 20 1 0 6.770423 -0.941216 -1.667934 21 1 0 6.902576 -3.541571 4.128956 22 1 0 6.881165 -6.107914 2.707237 23 6 0 0.866026 0.950866 -0.950588 24 6 0 0.367084 2.005083 -1.942339 25 6 0 0.980727 3.377329 -1.761079 26 6 0 0.816439 4.385219 -2.601043 27 15 0 1.434970 6.034875 -2.350101 28 1 0 2.978176 1.432533 -1.040452 29 1 0 2.482752 0.194290 -2.155782 30 1 0 0.257776 0.058160 -1.064710 31 1 0 0.711908 1.304054 0.066901 32 1 0 0.544855 1.662697 -2.957734 33 1 0 -0.709524 2.099458 -1.837630 34 1 0 1.583716 3.521660 -0.879750 35 1 0 0.238916 4.251874 -3.502853 36 8 0 0.426995 7.083895 -2.354778 37 8 0 2.568229 6.151130 -3.458066 38 8 0 2.333659 6.013826 -1.024828 39 1 0 1.828679 6.020865 -0.220067 40 1 0 3.023712 6.986993 -3.458283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520840 0.000000 3 O 1.396577 2.416643 0.000000 4 N 5.983894 6.707672 6.699280 0.000000 5 C 4.831920 5.584381 5.673843 1.341039 0.000000 6 C 3.590111 4.395758 4.345957 2.398352 1.408366 7 N 3.619429 4.378822 4.019613 3.048373 2.553983 8 C 2.532514 3.320160 2.799488 4.236534 3.491229 9 N 1.447493 2.459281 2.273244 4.574256 3.492613 10 C 2.511861 3.384074 3.514847 3.605309 2.359511 11 N 3.051034 3.791266 4.222311 4.134668 2.793880 12 C 4.329428 5.018059 5.454924 3.523402 2.289466 13 N 5.107989 5.821613 6.116876 2.310413 1.324007 14 H 1.082020 2.146565 2.050380 6.183140 4.930159 15 H 2.153764 1.086253 2.706606 7.746120 6.586170 16 H 2.151195 1.083104 3.343356 6.430595 5.274624 17 C 7.288588 7.988083 8.064945 1.448929 2.464141 18 H 6.051314 6.764899 6.614079 0.994895 1.994390 19 H 2.813215 3.447172 2.622809 5.139734 4.513735 20 H 5.042136 5.648245 6.207815 4.351168 3.235161 21 H 2.153203 1.084074 2.673452 6.768958 5.789262 22 H 1.937144 2.592702 0.947911 7.606730 6.539221 23 C 8.402386 9.097030 9.044923 2.434070 3.723046 24 C 9.790348 10.474889 10.483388 3.816035 5.001234 25 C 10.302674 10.811612 11.140513 4.479977 5.532725 26 C 11.476209 11.972339 12.354238 5.721304 6.701653 27 P 12.401867 12.720143 13.389919 6.948825 7.801227 28 H 7.502480 8.036730 8.422594 2.079508 2.778620 29 H 7.476308 8.309873 8.232580 2.080734 2.754268 30 H 8.380680 9.206455 8.870226 2.650901 3.925520 31 H 8.427938 8.984299 9.067109 2.666872 3.967586 32 H 9.935986 10.724166 10.623195 4.097904 5.148304 33 H 10.534593 11.236423 11.138957 4.569255 5.833618 34 H 9.787648 10.168792 10.681591 4.180849 5.162672 35 H 12.076765 12.673273 12.903812 6.256685 7.255691 36 O 13.718007 14.018716 14.671178 8.160026 9.100078 37 O 12.518588 12.852770 13.582026 7.363498 8.017837 38 O 11.604209 11.757699 12.650697 6.523784 7.267771 39 H 11.621095 11.732449 12.622884 6.525816 7.348865 40 H 13.088041 13.341109 14.198725 8.125773 8.715512 6 7 8 9 10 6 C 0.000000 7 N 1.377843 0.000000 8 C 2.097582 1.283048 0.000000 9 N 2.176478 2.227613 1.372127 0.000000 10 C 1.371304 2.265016 2.178864 1.363786 0.000000 11 N 2.417320 3.554897 3.487035 2.425909 1.335193 12 C 2.634905 3.989082 4.303295 3.506718 2.185197 13 N 2.346842 3.684960 4.383317 3.986341 2.642707 14 H 3.877700 4.225277 3.316404 2.030858 2.598623 15 H 5.413743 5.404644 4.285675 3.393643 4.317253 16 H 4.270480 4.512132 3.683287 2.717319 3.229554 17 C 3.755363 4.497290 5.675769 5.918761 4.822870 18 H 2.538211 2.699973 3.975249 4.604983 3.888982 19 H 3.142197 2.091993 1.069092 2.126011 3.193776 20 H 3.711088 5.065128 5.329994 4.422309 3.169332 21 H 4.530413 4.219376 3.142211 2.731270 3.793949 22 H 5.237199 4.958699 3.726797 3.115593 4.302512 23 C 4.812611 5.214178 6.480281 6.977783 6.037270 24 C 6.212677 6.718323 7.973017 8.388769 7.357937 25 C 6.795950 7.405379 8.624445 8.941557 7.850236 26 C 8.011480 8.687660 9.892412 10.143376 9.000019 27 P 9.084701 9.804429 10.954598 11.130332 9.976620 28 H 4.104581 4.968836 6.078715 6.192053 5.027661 29 H 4.086687 4.965119 6.068064 6.168258 4.996741 30 H 4.851507 5.086738 6.348031 6.950957 6.117189 31 H 4.887776 5.102371 6.372778 6.994081 6.168552 32 H 6.422180 7.050405 8.267220 8.572309 7.474264 33 H 6.947203 7.289161 8.565631 9.108440 8.163531 34 H 6.360663 6.954606 8.138629 8.448235 7.390610 35 H 8.586673 9.266078 10.483973 10.737327 9.579684 36 O 10.353026 10.979039 12.158312 12.419553 11.306428 37 O 9.359984 10.258671 11.341490 11.331207 10.086478 38 O 8.447924 9.140710 10.224025 10.381014 9.285373 39 H 8.446243 9.008986 10.105842 10.371554 9.357694 40 H 10.032767 10.950809 11.998648 11.943631 10.700632 11 12 13 14 15 11 N 0.000000 12 C 1.307070 0.000000 13 N 2.384824 1.338161 0.000000 14 H 2.666053 3.959603 4.942405 0.000000 15 H 4.553530 5.811628 6.731693 2.494777 0.000000 16 H 3.386645 4.502305 5.351539 2.469811 1.756599 17 C 5.073450 4.156531 2.818400 7.378160 9.010242 18 H 4.676414 4.282915 3.185295 6.403186 7.823893 19 H 4.460229 5.351241 5.449033 3.758933 4.291447 20 H 2.027854 1.076738 2.041979 4.498575 6.325733 21 H 4.465783 5.617669 6.231127 3.045700 1.762119 22 H 4.838341 6.113130 6.889049 2.337758 2.480542 23 C 6.467926 5.640900 4.308167 8.607647 10.150144 24 C 7.619868 6.636810 5.309556 9.916124 11.516420 25 C 7.983884 6.927766 5.655636 10.412852 11.847749 26 C 9.016759 7.884249 6.665877 11.525437 12.990270 27 P 9.896902 8.756897 7.648088 12.446089 13.714621 28 H 5.109825 4.094298 2.821348 7.560152 9.048561 29 H 5.067829 4.044767 2.774391 7.427269 9.282733 30 H 6.662599 5.944834 4.656341 8.608884 10.247543 31 H 6.726147 6.012261 4.716129 8.751387 10.060617 32 H 7.611428 6.557502 5.275868 9.955617 11.732661 33 H 8.529727 7.607384 6.272661 10.721579 12.291387 34 H 7.549283 6.552351 5.321571 9.947814 11.207825 35 H 9.577359 8.417917 7.196185 12.084553 13.684621 36 O 11.290235 10.170910 9.032834 13.807616 15.028428 37 O 9.797241 8.577523 7.602224 12.429163 13.791340 38 O 9.230076 8.179421 7.146636 11.706827 12.741414 39 H 9.428347 8.457149 7.388838 11.810704 12.737715 40 H 10.358775 9.149750 8.247710 12.986525 14.256699 16 17 18 19 20 16 H 0.000000 17 C 7.608250 0.000000 18 H 6.603880 2.123501 0.000000 19 H 4.044021 6.588542 4.740286 0.000000 20 H 5.038441 4.718577 5.196551 6.361783 0.000000 21 H 1.765854 8.104541 6.681888 3.023364 6.354781 22 H 3.581884 8.954833 7.549988 3.480467 6.771200 23 C 8.790635 1.526305 2.520918 7.259481 6.241512 24 C 10.097205 2.557491 4.039327 8.777573 7.053987 25 C 10.300884 3.173970 4.820589 9.467373 7.223510 26 C 11.410666 4.353162 6.118487 10.757472 8.043105 27 P 12.047941 5.665895 7.381439 11.827546 8.808988 28 H 7.521901 1.083931 2.824109 7.027362 4.517694 29 H 7.946575 1.084068 2.840083 7.016660 4.462230 30 H 9.021780 2.136842 2.501049 7.053338 6.616435 31 H 8.675951 2.154155 2.486511 7.074612 6.690030 32 H 10.352090 2.765529 4.465632 9.116647 6.870346 33 H 10.915557 3.471667 4.595642 9.290558 8.076144 34 H 9.614132 3.056368 4.510845 8.972706 6.887701 35 H 12.149734 4.843794 6.649548 11.349637 8.543752 36 O 13.362636 6.892050 8.491112 12.986006 10.252476 37 O 12.117239 6.043734 7.968107 12.287678 8.435898 38 O 11.035336 5.444943 6.939134 11.073983 8.274726 39 H 11.046399 5.552102 6.813712 10.894914 8.659546 40 H 12.556185 6.854191 8.741663 12.946916 8.949844 21 22 23 24 25 21 H 0.000000 22 H 2.933916 0.000000 23 C 9.078749 9.969351 0.000000 24 C 10.504220 11.396163 1.530976 0.000000 25 C 10.845828 12.031245 2.560815 1.514091 0.000000 26 C 12.048566 13.231197 3.810674 2.510151 1.322260 27 P 12.789887 14.236750 5.303723 4.188779 2.759680 28 H 8.177127 9.280994 2.168238 2.821172 2.879468 29 H 8.543385 9.094657 2.153764 2.792951 3.541695 30 H 9.169820 9.803945 1.086240 2.138385 3.467632 31 H 8.848997 9.998420 1.088016 2.155780 2.777092 32 H 10.850170 11.516212 2.153716 1.086213 2.135868 33 H 11.196670 12.067947 2.142070 1.085797 2.120321 34 H 10.162019 11.561062 2.670033 2.215693 1.077575 35 H 12.782279 13.784408 4.219476 2.738558 2.085399 36 O 14.031126 15.533968 6.307024 5.095884 3.794435 37 O 13.049824 14.383899 6.018944 4.932765 3.618550 38 O 11.778884 13.473853 5.271909 4.558428 3.053458 39 H 11.666131 13.461204 5.212030 4.607493 3.175221 40 H 13.544831 14.978991 6.883239 5.845955 4.481514 26 27 28 29 30 26 C 0.000000 27 P 1.779583 0.000000 28 H 3.978304 5.027744 0.000000 29 H 4.531968 5.937005 1.738577 0.000000 30 H 4.625566 6.225684 3.047961 2.481832 0.000000 31 H 4.077061 5.361472 2.525611 3.050866 1.743282 32 H 2.759187 4.503050 3.106444 2.560232 2.498098 33 H 2.852378 4.510984 3.831372 3.731154 2.387462 34 H 2.072992 2.915528 2.516901 3.675311 3.713241 35 H 1.079155 2.436898 4.638496 4.828393 4.850993 36 O 2.737731 1.454812 6.338286 7.192523 7.145199 37 O 2.630913 1.589144 5.317712 6.098130 6.941947 38 O 2.727411 1.601385 4.626434 5.930286 6.307206 39 H 3.060885 2.166160 4.800746 6.174446 6.223746 40 H 3.517975 2.158402 6.058053 6.937576 7.835070 31 32 33 34 35 31 H 0.000000 32 H 3.050402 0.000000 33 H 2.506067 1.737486 0.000000 34 H 2.563976 2.975398 2.863414 0.000000 35 H 4.653655 2.663567 2.881908 3.036835 0.000000 36 O 6.273139 5.455899 5.138456 4.025324 3.061665 37 O 6.274190 4.948778 5.457611 3.811967 3.005808 38 O 5.099402 5.086086 5.024329 2.606598 3.692294 39 H 4.855701 5.304400 4.943320 2.596385 4.053808 40 H 7.075815 5.894354 6.360154 4.553125 3.903582 36 37 38 39 40 36 O 0.000000 37 O 2.583056 0.000000 38 O 2.559137 2.448371 0.000000 39 H 2.766179 3.323935 0.950103 0.000000 40 H 2.823128 0.951910 2.710153 3.584348 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.245891 -0.656006 0.160593 2 6 0 -6.492928 -1.570349 1.350510 3 8 0 -7.195368 0.365426 0.085790 4 7 0 -0.545033 1.132329 -0.169669 5 6 0 -1.548180 0.290473 -0.458390 6 6 0 -2.852122 0.507409 0.027582 7 7 0 -3.406476 1.489892 0.818701 8 6 0 -4.639848 1.150211 0.916789 9 7 0 -4.957377 -0.001521 0.241941 10 6 0 -3.795328 -0.418716 -0.337285 11 7 0 -3.596192 -1.500301 -1.094425 12 6 0 -2.351746 -1.592421 -1.483398 13 7 0 -1.327868 -0.773879 -1.214439 14 1 0 -6.226994 -1.235420 -0.753021 15 1 0 -7.456721 -2.062029 1.254067 16 1 0 -5.727755 -2.335231 1.401310 17 6 0 0.813843 0.967332 -0.644670 18 1 0 -0.773024 1.914652 0.401126 19 1 0 -5.390924 1.694462 1.448423 20 1 0 -2.107698 -2.439573 -2.101573 21 1 0 -6.487103 -1.000008 2.272407 22 1 0 -8.064097 -0.005571 0.007005 23 6 0 1.669058 2.143451 -0.181036 24 6 0 3.121924 2.068852 -0.658008 25 6 0 3.929212 0.948049 -0.037881 26 6 0 5.146087 0.603061 -0.423329 27 15 0 6.154291 -0.634183 0.363862 28 1 0 1.212304 0.026332 -0.283207 29 1 0 0.816609 0.910022 -1.727219 30 1 0 1.230378 3.061525 -0.561322 31 1 0 1.643648 2.213140 0.904449 32 1 0 3.145523 1.973409 -1.739762 33 1 0 3.613366 3.008642 -0.425124 34 1 0 3.463984 0.412280 0.773095 35 1 0 5.617366 1.109580 -1.251525 36 8 0 7.446423 -0.169392 0.844323 37 8 0 6.189598 -1.793451 -0.722523 38 8 0 5.261454 -1.331713 1.495555 39 1 0 5.177558 -0.815542 2.288791 40 1 0 6.688500 -2.558605 -0.454626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7437876 0.0669423 0.0647833 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1853.0193314204 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.51D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001798 -0.001215 0.000050 Ang= -0.25 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39312912 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007874 -0.000308041 -0.000659756 2 6 -0.000016173 0.000451058 0.000142515 3 8 -0.001095365 -0.000004048 -0.000271011 4 7 0.000051535 0.000333004 -0.000358116 5 6 0.000313468 -0.002591347 0.002947909 6 6 -0.000230061 0.002883252 -0.002896552 7 7 0.000701443 -0.001233159 0.000915428 8 6 -0.000549257 -0.001225611 0.001607504 9 7 -0.001742685 -0.000232451 0.000056497 10 6 0.003288461 -0.000457228 -0.000724487 11 7 -0.001443136 -0.001317332 0.002051339 12 6 -0.005485997 0.004621233 -0.002061510 13 7 0.006217201 -0.001544009 -0.001588012 14 1 -0.000117406 -0.000022000 -0.000019160 15 1 0.000142018 -0.000128617 0.000001685 16 1 0.000106564 0.000256943 0.000034217 17 6 0.000303471 -0.000152493 0.000090827 18 1 -0.000071341 0.000026970 -0.000183886 19 1 -0.000300986 0.000051945 0.000168456 20 1 -0.001202396 -0.000137496 0.000650485 21 1 -0.000088300 -0.000017862 0.000083360 22 1 -0.000065116 0.000994081 -0.000040833 23 6 0.000208886 -0.000627931 -0.000337667 24 6 0.000743072 0.000477351 -0.000418873 25 6 0.001742106 -0.000643097 0.000475740 26 6 -0.000683127 -0.002302136 -0.002431275 27 15 0.004048854 0.003021233 -0.000305648 28 1 0.000070200 0.000647380 -0.000034404 29 1 -0.000167777 -0.000143823 -0.000205242 30 1 -0.000324828 -0.000194443 0.000178177 31 1 0.000400520 0.000397627 0.000186764 32 1 -0.000294686 0.000397848 -0.000317557 33 1 -0.000371967 -0.000230575 0.000376413 34 1 -0.000989995 0.000534013 0.000773937 35 1 -0.000840767 0.000855859 0.000974617 36 8 -0.000550477 -0.001004688 0.000394147 37 8 0.000668438 0.000146211 0.000755555 38 8 -0.001307081 -0.006527305 0.001115549 39 1 -0.000350217 0.004739158 -0.000487569 40 1 -0.001724971 0.000210527 -0.000639565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527305 RMS 0.001556680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006700347 RMS 0.000841523 Search for a local minimum. Step number 4 out of a maximum of 216 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= -2.87D-03 DEPred=-2.86D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.4270D+00 8.6765D-01 Trust test= 1.00D+00 RLast= 2.89D-01 DXMaxT set to 8.68D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00301 0.00719 0.01325 Eigenvalues --- 0.01328 0.01349 0.01530 0.01687 0.01723 Eigenvalues --- 0.01851 0.01852 0.02047 0.02096 0.02161 Eigenvalues --- 0.02248 0.02319 0.02486 0.02553 0.02802 Eigenvalues --- 0.02983 0.03051 0.03300 0.03350 0.03608 Eigenvalues --- 0.03866 0.04095 0.04484 0.04739 0.05146 Eigenvalues --- 0.05315 0.05341 0.05443 0.05581 0.05632 Eigenvalues --- 0.08416 0.08464 0.09259 0.09701 0.10551 Eigenvalues --- 0.11970 0.12289 0.12644 0.13057 0.14806 Eigenvalues --- 0.15874 0.15955 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16123 Eigenvalues --- 0.16383 0.18033 0.19988 0.20859 0.21215 Eigenvalues --- 0.21811 0.21875 0.21901 0.21956 0.22014 Eigenvalues --- 0.22326 0.23735 0.24531 0.24793 0.24901 Eigenvalues --- 0.24999 0.25643 0.26879 0.28089 0.28288 Eigenvalues --- 0.28949 0.32371 0.33666 0.33733 0.33748 Eigenvalues --- 0.33782 0.33795 0.33817 0.33837 0.33846 Eigenvalues --- 0.33901 0.33987 0.37945 0.38438 0.38459 Eigenvalues --- 0.38478 0.39138 0.39947 0.40621 0.41349 Eigenvalues --- 0.41429 0.42404 0.43761 0.45328 0.47797 Eigenvalues --- 0.48471 0.48889 0.49569 0.49687 0.51786 Eigenvalues --- 0.53102 0.57454 0.59857 0.61059 0.62453 Eigenvalues --- 0.67291 0.69455 0.71157 0.72917 RFO step: Lambda=-1.47841292D-03 EMin= 2.29763266D-03 Quartic linear search produced a step of 0.09121. Iteration 1 RMS(Cart)= 0.07728093 RMS(Int)= 0.00239676 Iteration 2 RMS(Cart)= 0.00357682 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87397 0.00050 -0.00019 0.00131 0.00112 2.87509 R2 2.63915 -0.00054 0.00042 -0.00114 -0.00072 2.63843 R3 2.73537 -0.00097 0.00088 -0.00043 0.00045 2.73582 R4 2.04472 -0.00005 0.00051 0.00053 0.00105 2.04577 R5 2.05272 0.00019 0.00045 0.00121 0.00166 2.05438 R6 2.04677 0.00026 0.00032 0.00114 0.00146 2.04823 R7 2.04860 0.00012 0.00037 0.00080 0.00116 2.04977 R8 1.79129 -0.00068 0.00153 0.00072 0.00225 1.79354 R9 2.53420 -0.00051 0.00096 -0.00013 0.00083 2.53503 R10 2.73808 -0.00053 -0.00014 -0.00123 -0.00137 2.73671 R11 1.88008 -0.00009 0.00006 -0.00005 0.00001 1.88009 R12 2.66143 -0.00202 -0.00046 -0.00629 -0.00675 2.65468 R13 2.50201 0.00126 0.00099 0.00443 0.00542 2.50743 R14 2.60375 0.00182 0.00021 0.00427 0.00447 2.60822 R15 2.59139 -0.00031 0.00124 0.00310 0.00434 2.59573 R16 2.42461 -0.00038 0.00019 -0.00018 0.00001 2.42462 R17 2.59294 0.00034 0.00032 0.00094 0.00127 2.59421 R18 2.02029 0.00016 -0.00023 0.00016 -0.00007 2.02022 R19 2.57718 0.00040 0.00007 0.00107 0.00114 2.57832 R20 2.52315 -0.00159 -0.00062 -0.00534 -0.00596 2.51719 R21 2.47000 0.00244 0.00137 0.00665 0.00803 2.47803 R22 2.52876 -0.00670 0.00350 -0.01365 -0.01015 2.51861 R23 2.03474 -0.00129 0.00007 -0.00319 -0.00313 2.03161 R24 2.88430 -0.00051 0.00000 -0.00218 -0.00217 2.88212 R25 2.04833 0.00055 0.00036 0.00218 0.00254 2.05087 R26 2.04859 0.00022 0.00042 0.00122 0.00163 2.05023 R27 2.89312 -0.00043 0.00034 -0.00119 -0.00085 2.89227 R28 2.05270 0.00032 0.00044 0.00165 0.00209 2.05479 R29 2.05605 0.00025 0.00034 0.00124 0.00158 2.05763 R30 2.86122 -0.00080 -0.00017 -0.00270 -0.00287 2.85835 R31 2.05264 0.00012 0.00040 0.00092 0.00132 2.05396 R32 2.05186 0.00039 0.00032 0.00160 0.00192 2.05378 R33 2.49871 -0.00017 0.00025 0.00010 0.00035 2.49906 R34 2.03632 0.00015 -0.00050 -0.00027 -0.00077 2.03555 R35 3.36292 0.00093 0.00189 0.00862 0.01051 3.37343 R36 2.03931 -0.00047 -0.00012 -0.00122 -0.00134 2.03797 R37 2.74920 -0.00034 0.00285 0.00330 0.00615 2.75535 R38 3.00305 -0.00081 0.00030 -0.00008 0.00022 3.00326 R39 3.02618 -0.00039 0.00064 0.00142 0.00206 3.02824 R40 1.79885 -0.00064 0.00129 0.00044 0.00173 1.80058 R41 1.79543 -0.00019 0.00129 0.00135 0.00265 1.79808 A1 1.95108 0.00061 -0.00078 0.00099 0.00020 1.95128 A2 1.95246 -0.00003 -0.00049 -0.00250 -0.00299 1.94946 A3 1.91934 -0.00011 -0.00048 0.00154 0.00105 1.92039 A4 1.85199 -0.00092 0.00117 -0.00707 -0.00590 1.84609 A5 1.93724 0.00012 0.00020 0.00362 0.00381 1.94105 A6 1.84838 0.00030 0.00052 0.00330 0.00382 1.85220 A7 1.92494 -0.00008 0.00029 0.00017 0.00045 1.92539 A8 1.92465 0.00018 -0.00038 0.00077 0.00038 1.92503 A9 1.92643 -0.00007 0.00014 -0.00025 -0.00010 1.92633 A10 1.88739 -0.00003 -0.00005 -0.00025 -0.00030 1.88709 A11 1.89485 0.00004 -0.00010 -0.00040 -0.00050 1.89435 A12 1.90483 -0.00004 0.00010 -0.00006 0.00004 1.90487 A13 1.91906 -0.00122 0.00008 -0.00800 -0.00792 1.91114 A14 2.16455 -0.00064 0.00028 -0.00197 -0.00169 2.16286 A15 2.03279 0.00045 0.00028 0.00238 0.00266 2.03545 A16 2.08581 0.00019 -0.00055 -0.00040 -0.00095 2.08486 A17 2.11951 0.00060 0.00178 0.00615 0.00793 2.12744 A18 2.09800 -0.00163 -0.00079 -0.00858 -0.00937 2.08863 A19 2.06568 0.00103 -0.00099 0.00243 0.00144 2.06712 A20 2.31919 0.00074 -0.00090 0.00195 0.00105 2.32024 A21 2.02749 -0.00026 0.00103 0.00009 0.00112 2.02861 A22 1.93651 -0.00048 -0.00014 -0.00204 -0.00217 1.93433 A23 1.81509 0.00096 -0.00057 0.00311 0.00254 1.81763 A24 1.99005 -0.00138 0.00113 -0.00346 -0.00233 1.98772 A25 2.18778 0.00038 -0.00086 -0.00056 -0.00142 2.18636 A26 2.10517 0.00100 -0.00027 0.00402 0.00375 2.10892 A27 2.23085 -0.00043 0.00078 -0.00012 0.00065 2.23150 A28 2.20969 -0.00095 0.00004 -0.00392 -0.00389 2.20580 A29 1.84261 0.00137 -0.00082 0.00399 0.00316 1.84577 A30 1.84052 -0.00047 0.00040 -0.00160 -0.00120 1.83932 A31 2.20853 -0.00113 0.00036 -0.00347 -0.00311 2.20542 A32 2.23411 0.00161 -0.00076 0.00506 0.00430 2.23841 A33 1.94749 0.00061 0.00014 0.00215 0.00230 1.94979 A34 2.24664 0.00036 -0.00129 0.00064 -0.00065 2.24599 A35 2.02873 0.00031 -0.00145 -0.00097 -0.00242 2.02631 A36 2.00781 -0.00067 0.00273 0.00035 0.00308 2.01088 A37 2.07052 -0.00061 0.00074 -0.00185 -0.00111 2.06942 A38 1.91576 -0.00014 0.00003 -0.00081 -0.00078 1.91498 A39 1.91166 0.00024 -0.00010 0.00161 0.00152 1.91317 A40 1.91323 0.00011 -0.00009 0.00148 0.00138 1.91462 A41 1.94087 -0.00026 0.00012 -0.00291 -0.00279 1.93808 A42 1.92053 0.00001 0.00016 0.00004 0.00021 1.92073 A43 1.86103 0.00007 -0.00013 0.00069 0.00056 1.86158 A44 1.98182 -0.00139 0.00010 -0.00730 -0.00723 1.97459 A45 1.89509 0.00056 0.00004 0.00654 0.00660 1.90169 A46 1.91700 0.00021 0.00011 -0.00387 -0.00380 1.91319 A47 1.89163 0.00055 0.00032 0.00715 0.00748 1.89911 A48 1.91358 0.00029 0.00023 -0.00285 -0.00266 1.91091 A49 1.86055 -0.00014 -0.00087 0.00112 0.00027 1.86081 A50 1.99813 -0.00162 -0.00023 -0.00850 -0.00873 1.98941 A51 1.91258 0.00055 0.00012 0.00180 0.00191 1.91449 A52 1.89708 0.00045 0.00015 0.00335 0.00351 1.90059 A53 1.90844 0.00034 0.00047 0.00013 0.00059 1.90903 A54 1.88761 0.00061 -0.00004 0.00388 0.00384 1.89145 A55 1.85440 -0.00024 -0.00050 -0.00004 -0.00055 1.85385 A56 2.17054 -0.00008 0.00006 0.00046 0.00051 2.17105 A57 2.03320 0.00017 -0.00033 -0.00023 -0.00056 2.03263 A58 2.07943 -0.00009 0.00029 -0.00023 0.00006 2.07949 A59 2.18198 -0.00170 0.00086 -0.00578 -0.00492 2.17705 A60 2.09805 0.00133 -0.00076 0.00575 0.00499 2.10304 A61 2.00247 0.00037 -0.00012 -0.00006 -0.00018 2.00228 A62 2.01214 -0.00036 0.00024 -0.00421 -0.00398 2.00816 A63 1.78991 -0.00011 0.00011 -0.00007 0.00001 1.78992 A64 1.87504 -0.00086 0.00254 -0.00064 0.00187 1.87691 A65 2.02539 -0.00021 -0.00129 -0.00164 -0.00294 2.02245 A66 1.98337 -0.00026 -0.00130 -0.00474 -0.00606 1.97731 A67 1.74950 0.00205 0.00003 0.01388 0.01389 1.76339 A68 1.98846 -0.00100 0.00147 -0.00320 -0.00172 1.98673 A69 1.98516 -0.00115 0.00083 -0.00552 -0.00469 1.98047 D1 1.08631 0.00041 0.00004 0.00865 0.00870 1.09501 D2 -3.11349 0.00044 -0.00007 0.00893 0.00886 -3.10464 D3 -1.00747 0.00046 -0.00010 0.00920 0.00909 -0.99837 D4 -3.12262 -0.00036 0.00067 -0.00136 -0.00068 -3.12330 D5 -1.03924 -0.00034 0.00056 -0.00108 -0.00052 -1.03976 D6 1.06679 -0.00032 0.00053 -0.00081 -0.00028 1.06651 D7 -1.07382 -0.00008 0.00070 0.00218 0.00288 -1.07094 D8 1.00956 -0.00006 0.00058 0.00246 0.00304 1.01260 D9 3.11559 -0.00004 0.00055 0.00273 0.00328 3.11887 D10 -1.03470 -0.00007 0.00122 0.00834 0.00956 -1.02514 D11 3.11556 0.00021 0.00151 0.01544 0.01695 3.13252 D12 1.11532 0.00031 0.00017 0.01368 0.01386 1.12918 D13 -1.47386 -0.00007 -0.00019 -0.00147 -0.00167 -1.47553 D14 1.65774 -0.00019 -0.00086 -0.00944 -0.01030 1.64744 D15 0.65819 0.00005 -0.00067 -0.00636 -0.00702 0.65117 D16 -2.49340 -0.00006 -0.00133 -0.01433 -0.01565 -2.50905 D17 2.71838 -0.00010 0.00034 -0.00400 -0.00366 2.71472 D18 -0.43320 -0.00022 -0.00032 -0.01197 -0.01229 -0.44549 D19 -3.13570 -0.00004 -0.00023 -0.00246 -0.00269 -3.13839 D20 0.00668 -0.00004 -0.00037 -0.00280 -0.00317 0.00351 D21 -0.00286 -0.00002 -0.00010 -0.00111 -0.00122 -0.00408 D22 3.13951 -0.00002 -0.00024 -0.00145 -0.00169 3.13782 D23 3.09252 0.00015 0.00051 0.00713 0.00764 3.10016 D24 -1.05508 -0.00011 0.00062 0.00404 0.00465 -1.05043 D25 0.98115 0.00017 0.00035 0.00665 0.00700 0.98815 D26 -0.04006 0.00014 0.00038 0.00574 0.00611 -0.03395 D27 2.09552 -0.00013 0.00048 0.00264 0.00312 2.09865 D28 -2.15144 0.00015 0.00021 0.00526 0.00547 -2.14596 D29 0.00020 0.00001 -0.00008 -0.00016 -0.00024 -0.00004 D30 3.13827 -0.00001 -0.00014 -0.00079 -0.00093 3.13734 D31 3.14102 0.00001 0.00006 0.00017 0.00023 3.14125 D32 -0.00409 -0.00001 -0.00000 -0.00046 -0.00047 -0.00455 D33 -3.14091 -0.00002 0.00003 -0.00090 -0.00087 3.14140 D34 0.00144 -0.00003 -0.00011 -0.00123 -0.00134 0.00010 D35 3.13908 0.00002 -0.00009 0.00082 0.00073 3.13981 D36 0.00086 0.00003 -0.00004 0.00143 0.00139 0.00226 D37 -3.14039 0.00000 -0.00001 0.00003 0.00003 -3.14036 D38 0.00804 0.00001 0.00025 0.00109 0.00133 0.00937 D39 -0.00155 -0.00001 -0.00006 -0.00046 -0.00051 -0.00207 D40 -3.13631 -0.00000 0.00020 0.00060 0.00079 -3.13552 D41 0.00019 -0.00005 0.00012 -0.00191 -0.00178 -0.00160 D42 -3.12063 -0.00007 0.00028 -0.00224 -0.00197 -3.12260 D43 3.13212 -0.00007 -0.00072 -0.00500 -0.00573 3.12639 D44 -0.00115 0.00004 -0.00016 0.00168 0.00152 0.00037 D45 -0.02916 -0.00005 -0.00087 -0.00473 -0.00562 -0.03478 D46 3.12076 0.00005 -0.00032 0.00195 0.00163 3.12239 D47 -3.13184 0.00009 0.00067 0.00590 0.00656 -3.12527 D48 0.00278 0.00007 0.00041 0.00479 0.00519 0.00797 D49 0.00156 -0.00001 0.00012 -0.00064 -0.00052 0.00104 D50 3.13618 -0.00004 -0.00014 -0.00176 -0.00190 3.13428 D51 -0.00814 0.00002 -0.00033 0.00010 -0.00023 -0.00837 D52 -3.14137 0.00004 -0.00002 0.00142 0.00140 -3.13996 D53 0.00506 -0.00005 0.00021 -0.00214 -0.00193 0.00313 D54 -3.14002 0.00007 0.00001 0.00290 0.00291 -3.13711 D55 -0.00213 0.00006 -0.00000 0.00283 0.00282 0.00069 D56 -3.14027 -0.00005 0.00020 -0.00216 -0.00197 3.14094 D57 -3.12386 -0.00028 -0.00051 -0.02510 -0.02560 3.13372 D58 -1.01853 -0.00009 -0.00002 -0.01615 -0.01617 -1.03469 D59 1.00976 0.00017 -0.00097 -0.01323 -0.01421 0.99555 D60 1.04119 -0.00031 -0.00049 -0.02467 -0.02515 1.01603 D61 -3.13667 -0.00012 0.00000 -0.01572 -0.01572 3.13080 D62 -1.10838 0.00015 -0.00095 -0.01280 -0.01376 -1.12214 D63 -1.01689 -0.00024 -0.00051 -0.02375 -0.02425 -1.04114 D64 1.08844 -0.00004 -0.00001 -0.01481 -0.01482 1.07362 D65 3.11673 0.00022 -0.00097 -0.01188 -0.01286 3.10387 D66 -1.18642 0.00028 -0.00629 -0.01467 -0.02098 -1.20740 D67 0.96477 -0.00002 -0.00575 -0.01925 -0.02501 0.93976 D68 2.98440 0.00025 -0.00620 -0.01644 -0.02265 2.96175 D69 2.98948 0.00008 -0.00663 -0.02329 -0.02992 2.95956 D70 -1.14252 -0.00022 -0.00609 -0.02786 -0.03395 -1.17647 D71 0.87711 0.00005 -0.00654 -0.02505 -0.03159 0.84552 D72 0.96502 -0.00022 -0.00590 -0.02707 -0.03297 0.93205 D73 3.11620 -0.00052 -0.00536 -0.03165 -0.03700 3.07920 D74 -1.14735 -0.00025 -0.00581 -0.02884 -0.03464 -1.18199 D75 2.99283 -0.00056 -0.00471 -0.07263 -0.07733 2.91550 D76 -0.15421 -0.00062 -0.00343 -0.07348 -0.07690 -0.23111 D77 0.83942 -0.00038 -0.00506 -0.06898 -0.07405 0.76537 D78 -2.30762 -0.00044 -0.00379 -0.06983 -0.07361 -2.38124 D79 -1.17277 -0.00061 -0.00469 -0.07111 -0.07580 -1.24857 D80 1.96337 -0.00066 -0.00342 -0.07195 -0.07537 1.88800 D81 3.06387 0.00028 0.00023 0.00930 0.00953 3.07341 D82 -0.03546 0.00034 0.00085 0.01199 0.01284 -0.02262 D83 -0.07214 0.00033 -0.00107 0.01017 0.00909 -0.06304 D84 3.11172 0.00039 -0.00045 0.01285 0.01240 3.12412 D85 -2.12969 -0.00033 -0.00221 -0.01840 -0.02061 -2.15030 D86 1.93578 0.00025 -0.00080 -0.01357 -0.01437 1.92141 D87 0.10114 -0.00167 -0.00166 -0.02853 -0.03019 0.07095 D88 0.97170 -0.00036 -0.00281 -0.02081 -0.02363 0.94807 D89 -1.24602 0.00022 -0.00140 -0.01599 -0.01739 -1.26341 D90 -3.08066 -0.00171 -0.00227 -0.03095 -0.03321 -3.11387 D91 -3.12707 -0.00102 -0.00318 -0.03049 -0.03368 3.12244 D92 0.94691 -0.00034 -0.00274 -0.02398 -0.02672 0.92018 D93 -1.19646 -0.00134 -0.00044 -0.02695 -0.02739 -1.22385 D94 -1.36433 -0.00200 -0.00629 -0.07357 -0.07984 -1.44418 D95 0.88307 -0.00336 -0.00488 -0.08326 -0.08814 0.79494 D96 3.05568 -0.00241 -0.00713 -0.07862 -0.08577 2.96991 Item Value Threshold Converged? Maximum Force 0.006700 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.361876 0.001800 NO RMS Displacement 0.078837 0.001200 NO Predicted change in Energy=-7.932619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.701194 -4.237803 2.107885 2 6 0 7.531277 -3.576810 3.198209 3 8 0 6.194156 -5.472118 2.518669 4 7 0 2.669359 -0.463747 -0.203826 5 6 0 3.878732 -1.042692 -0.161398 6 6 0 4.204099 -2.012212 0.801731 7 7 0 3.494641 -2.581426 1.839827 8 6 0 4.321531 -3.407757 2.368655 9 7 0 5.548348 -3.437076 1.753326 10 6 0 5.473748 -2.532124 0.734966 11 7 0 6.418565 -2.198595 -0.142762 12 6 0 5.997256 -1.287230 -0.986247 13 7 0 4.803244 -0.698362 -1.048702 14 1 0 7.288117 -4.336736 1.203617 15 1 0 8.399631 -4.187003 3.433751 16 1 0 7.881258 -2.605703 2.867669 17 6 0 2.285838 0.536373 -1.178489 18 1 0 2.009929 -0.758062 0.480543 19 1 0 4.109676 -4.046751 3.199124 20 1 0 6.704550 -0.968650 -1.730589 21 1 0 6.941121 -3.454141 4.099997 22 1 0 6.911597 -6.045701 2.757574 23 6 0 0.827314 0.928708 -0.966651 24 6 0 0.341900 1.994123 -1.952435 25 6 0 0.959733 3.357902 -1.737333 26 6 0 0.884408 4.356704 -2.600803 27 15 0 1.523692 5.998765 -2.314984 28 1 0 2.938162 1.399304 -1.091075 29 1 0 2.423407 0.142630 -2.180048 30 1 0 0.204508 0.043662 -1.072157 31 1 0 0.689372 1.286858 0.052319 32 1 0 0.536051 1.666734 -2.970518 33 1 0 -0.737189 2.089227 -1.864745 34 1 0 1.487885 3.504727 -0.810088 35 1 0 0.374878 4.228678 -3.542631 36 8 0 0.544779 7.072467 -2.436874 37 8 0 2.757314 6.068049 -3.314543 38 8 0 2.275811 5.984656 -0.900048 39 1 0 1.689901 6.093564 -0.158289 40 1 0 3.215209 6.903567 -3.303626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521432 0.000000 3 O 1.396197 2.416994 0.000000 4 N 5.986920 6.700990 6.702235 0.000000 5 C 4.829562 5.572235 5.671310 1.341478 0.000000 6 C 3.590930 4.388757 4.345014 2.400900 1.404796 7 N 3.619036 4.373834 4.013017 3.056497 2.553455 8 C 2.533728 3.319520 2.791203 4.244353 3.491529 9 N 1.447733 2.457483 2.268085 4.578178 3.490968 10 C 2.510153 3.375257 3.513423 3.608894 2.359227 11 N 3.050190 3.781494 4.224870 4.131583 2.790557 12 C 4.333019 5.010496 5.462278 3.516419 2.286551 13 N 5.108218 5.810670 6.119600 2.307017 1.326873 14 H 1.082574 2.148258 2.053096 6.189820 4.933345 15 H 2.155270 1.087131 2.711644 7.741488 6.576497 16 H 2.152573 1.083879 3.344316 6.417628 5.257229 17 C 7.286177 7.974233 8.065102 1.448204 2.462769 18 H 6.063399 6.768776 6.624502 0.994902 1.996379 19 H 2.818381 3.453723 2.615291 5.147087 4.513404 20 H 5.041950 5.637290 6.212722 4.343812 3.233123 21 H 2.154112 1.084690 2.670353 6.761162 5.775189 22 H 1.932579 2.583329 0.949103 7.610828 6.538254 23 C 8.405241 9.087842 9.051023 2.431863 3.721022 24 C 9.785894 10.452348 10.487346 3.809963 4.993921 25 C 10.268633 10.753372 11.112245 4.458639 5.510840 26 C 11.396152 11.863813 12.288537 5.671710 6.638535 27 P 12.294536 12.576885 13.295059 6.894462 7.730865 28 H 7.494714 8.016008 8.417136 2.080967 2.777106 29 H 7.474893 8.297604 8.235404 2.081739 2.756430 30 H 8.405387 9.220921 8.899086 2.662132 3.938219 31 H 8.419574 8.964572 9.059209 2.655291 3.955312 32 H 9.932911 10.699586 10.635249 4.092009 5.138644 33 H 10.542421 11.229649 11.154900 4.569562 5.832413 34 H 9.779567 10.135936 10.668334 4.184760 5.178414 35 H 11.984653 12.553032 12.833892 6.199283 7.176146 36 O 13.655712 13.927398 14.623250 8.142165 9.063599 37 O 12.295019 12.578950 13.379600 7.235237 7.858915 38 O 11.538212 11.654925 12.581682 6.497808 7.245591 39 H 11.704091 11.785749 12.697220 6.630214 7.464392 40 H 12.867271 13.066775 13.997529 8.011493 8.570700 6 7 8 9 10 6 C 0.000000 7 N 1.380209 0.000000 8 C 2.101567 1.283054 0.000000 9 N 2.177791 2.226507 1.372796 0.000000 10 C 1.373599 2.267159 2.182493 1.364390 0.000000 11 N 2.414678 3.553386 3.488100 2.426162 1.332040 12 C 2.633985 3.990578 4.308138 3.511212 2.187783 13 N 2.347186 3.688085 4.387619 3.988370 2.644566 14 H 3.882794 4.228041 3.319781 2.034297 2.601575 15 H 5.409227 5.401611 4.286322 3.393528 4.310784 16 H 4.259323 4.505492 3.682928 2.715771 3.217132 17 C 3.754501 4.504676 5.681763 5.918429 4.820762 18 H 2.547633 2.716004 3.991159 4.617087 3.900008 19 H 3.145752 2.091203 1.069053 2.128806 3.197946 20 H 3.708628 5.064823 5.332150 4.423527 3.168326 21 H 4.522058 4.212864 3.140374 2.728915 3.785067 22 H 5.236879 4.951672 3.717318 3.109966 4.301578 23 C 4.814443 5.226088 6.491436 6.981870 6.038394 24 C 6.209085 6.727309 7.980576 8.386757 7.351524 25 C 6.768374 7.382239 8.598545 8.911331 7.821829 26 C 7.947369 8.641190 9.838505 10.072427 8.924424 27 P 9.004124 9.734823 10.874145 11.035583 9.883381 28 H 4.101677 4.974542 6.082046 6.188236 5.021927 29 H 4.087202 4.972667 6.074440 6.168548 4.995618 30 H 4.871837 5.118174 6.379761 6.975350 6.137202 31 H 4.878400 5.101798 6.371609 6.987032 6.159617 32 H 6.420209 7.066792 8.281732 8.572439 7.466048 33 H 6.953289 7.310762 8.586568 9.118028 8.166463 34 H 6.357075 6.934723 8.118891 8.440799 7.397153 35 H 8.513819 9.223952 10.432378 10.657191 9.487083 36 O 10.315550 10.963097 12.132273 12.371094 11.251821 37 O 9.183002 10.095772 11.159588 11.127469 9.886380 38 O 8.400253 9.075804 10.153168 10.320801 9.243139 39 H 8.540869 9.083227 10.177722 10.458249 9.461390 40 H 9.865241 10.793437 11.820411 11.745007 10.509210 11 12 13 14 15 11 N 0.000000 12 C 1.311317 0.000000 13 N 2.383419 1.332790 0.000000 14 H 2.672172 3.970051 4.948262 0.000000 15 H 4.546409 5.806588 6.722871 2.496274 0.000000 16 H 3.371632 4.487817 5.333861 2.473330 1.757746 17 C 5.062826 4.139699 2.806911 7.378645 8.997861 18 H 4.679713 4.281386 3.185085 6.417866 7.829902 19 H 4.462606 5.356794 5.453143 3.764124 4.298655 20 H 2.028731 1.075083 2.037888 4.504900 6.316764 21 H 4.455386 5.608588 6.218837 3.047687 1.763015 22 H 4.843063 6.123337 6.893977 2.340323 2.475120 23 C 6.459172 5.624861 4.296756 8.612603 10.142683 24 C 7.601294 6.609376 5.288649 9.914150 11.495406 25 C 7.950860 6.893332 5.630282 10.387737 11.790581 26 C 8.924170 7.784729 6.581793 11.448013 12.879804 27 P 9.791581 8.652402 7.563759 12.346325 13.567475 28 H 5.094839 4.072654 2.807229 7.555784 9.028207 29 H 5.058968 4.030144 2.766015 7.428278 9.272309 30 H 6.671281 5.944289 4.658275 8.633918 10.264588 31 H 6.708956 5.989839 4.698648 8.746069 10.042177 32 H 7.585575 6.518282 5.243663 9.952660 11.709688 33 H 8.517950 7.584522 6.255636 10.729090 12.286033 34 H 7.568673 6.582425 5.358592 9.959229 11.177885 35 H 9.454898 8.280789 7.078547 11.986911 13.560614 36 O 11.212355 10.085552 8.969244 13.743932 14.931129 37 O 9.581355 8.367695 7.423220 12.214806 13.510785 38 O 9.203341 8.169266 7.146520 11.665322 12.639052 39 H 9.545701 8.585741 7.524361 11.915786 12.791141 40 H 10.153911 8.955400 8.086771 12.776863 13.973948 16 17 18 19 20 16 H 0.000000 17 C 7.586353 0.000000 18 H 6.601867 2.122281 0.000000 19 H 4.051088 6.595066 4.755532 0.000000 20 H 5.020813 4.700523 5.193545 6.364758 0.000000 21 H 1.767014 8.090629 6.684754 3.029825 6.342663 22 H 3.575745 8.956223 7.561107 3.470092 6.779596 23 C 8.772240 1.525154 2.517567 7.272054 6.222979 24 C 10.061497 2.550083 4.034381 8.787881 7.022147 25 C 10.231233 3.167316 4.791978 9.440320 7.191802 26 C 11.284290 4.310674 6.076374 10.707920 7.936669 27 P 11.887616 5.631183 7.328446 11.747557 8.702165 28 H 7.493059 1.085273 2.825921 7.031200 4.494648 29 H 7.925965 1.084933 2.839182 7.023525 4.445800 30 H 9.026286 2.141496 2.512605 7.087005 6.611266 31 H 8.648783 2.151004 2.471628 7.074478 6.666966 32 H 10.309714 2.747880 4.467861 9.136695 6.821514 33 H 10.895675 3.467131 4.599358 9.315852 8.046620 34 H 9.578020 3.095735 4.484376 8.942728 6.933398 35 H 12.006100 4.782683 6.612632 11.308523 8.388114 36 O 13.252511 6.880068 8.483818 12.965722 10.153874 37 O 11.819836 5.948484 7.845831 12.106441 8.222208 38 O 10.927533 5.455403 6.887741 10.990696 8.285649 39 H 11.098043 5.681401 6.888781 10.952329 8.803050 40 H 12.259001 6.776511 8.629785 12.766961 8.753385 21 22 23 24 25 21 H 0.000000 22 H 2.918759 0.000000 23 C 9.069671 9.976509 0.000000 24 C 10.481662 11.401048 1.530525 0.000000 25 C 10.782178 12.002360 2.551954 1.512573 0.000000 26 C 11.941265 13.162418 3.798008 2.509279 1.322444 27 P 12.643495 14.136108 5.292299 4.191089 2.761501 28 H 8.156399 9.275149 2.166246 2.799344 2.857960 29 H 8.531440 9.100517 2.153546 2.795086 3.560381 30 H 9.185192 9.835254 1.087348 2.144310 3.463670 31 H 8.828654 9.990041 1.088852 2.154066 2.750486 32 H 10.827764 11.529974 2.155227 1.086909 2.135486 33 H 11.192119 12.084984 2.145006 1.086815 2.122572 34 H 10.112990 11.547967 2.663971 2.213631 1.077166 35 H 12.670873 13.710731 4.210721 2.742817 2.087918 36 O 13.944653 15.479179 6.323540 5.105430 3.802569 37 O 12.773087 14.172919 5.970789 4.928127 3.614386 38 O 11.655748 13.401426 5.259771 4.557618 3.054987 39 H 11.699017 13.532558 5.298419 4.673487 3.241971 40 H 13.265677 14.767701 6.845614 5.846731 4.484661 26 27 28 29 30 26 C 0.000000 27 P 1.785145 0.000000 28 H 3.904279 4.965251 0.000000 29 H 4.505993 5.926383 1.740708 0.000000 30 H 4.626160 6.224799 3.051391 2.482081 0.000000 31 H 4.062148 5.338753 2.525282 3.049524 1.745015 32 H 2.737513 4.491286 3.061692 2.551440 2.519536 33 H 2.883194 4.538588 3.818738 3.725322 2.387327 34 H 2.072850 2.913112 2.571977 3.749092 3.700637 35 H 1.078448 2.441331 4.537169 4.769579 4.862780 36 O 2.741822 1.458068 6.302716 7.184555 7.168147 37 O 2.635509 1.589259 5.174330 6.042281 6.916528 38 O 2.734739 1.602474 4.636880 5.982428 6.294071 39 H 3.103446 2.165166 4.946142 6.327650 6.296258 40 H 3.523224 2.158080 5.938775 6.899250 7.816782 31 32 33 34 35 31 H 0.000000 32 H 3.050469 0.000000 33 H 2.520716 1.738498 0.000000 34 H 2.510042 2.991933 2.840228 0.000000 35 H 4.655843 2.629990 2.937558 3.038039 0.000000 36 O 6.300021 5.432016 5.177205 4.032945 3.055928 37 O 6.202575 4.942058 5.490400 3.801890 3.018495 38 O 5.049069 5.094905 5.018284 2.603645 3.698681 39 H 4.914248 5.369993 4.983720 2.677261 4.081771 40 H 7.013533 5.891796 6.392941 4.555600 3.908917 36 37 38 39 40 36 O 0.000000 37 O 2.583499 0.000000 38 O 2.557663 2.463450 0.000000 39 H 2.731576 3.331961 0.951504 0.000000 40 H 2.812646 0.952826 2.739352 3.588289 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.205588 -0.694445 0.153798 2 6 0 -6.414977 -1.667065 1.304851 3 8 0 -7.168143 0.316899 0.147922 4 7 0 -0.529086 1.182687 -0.157496 5 6 0 -1.530369 0.345405 -0.467258 6 6 0 -2.829453 0.523268 0.036922 7 7 0 -3.392105 1.464673 0.874870 8 6 0 -4.620070 1.105250 0.970502 9 7 0 -4.927581 -0.020839 0.248055 10 6 0 -3.766238 -0.399750 -0.359618 11 7 0 -3.557193 -1.442709 -1.161407 12 6 0 -2.310860 -1.502516 -1.564681 13 7 0 -1.300299 -0.684448 -1.271661 14 1 0 -6.194435 -1.230098 -0.786903 15 1 0 -7.371639 -2.173129 1.202133 16 1 0 -5.634429 -2.419080 1.308348 17 6 0 0.823985 1.043373 -0.654572 18 1 0 -0.752772 1.941084 0.446350 19 1 0 -5.371053 1.617169 1.533386 20 1 0 -2.064678 -2.317778 -2.220841 21 1 0 -6.404213 -1.138869 2.252187 22 1 0 -8.032579 -0.068847 0.079026 23 6 0 1.679990 2.199471 -0.147828 24 6 0 3.133913 2.123165 -0.619837 25 6 0 3.922661 0.990627 -0.000877 26 6 0 5.103907 0.580424 -0.431282 27 15 0 6.087366 -0.687515 0.350947 28 1 0 1.231836 0.088668 -0.338325 29 1 0 0.815921 1.034167 -1.739436 30 1 0 1.248262 3.136131 -0.492218 31 1 0 1.652245 2.225315 0.940363 32 1 0 3.163230 2.033485 -1.702644 33 1 0 3.631658 3.058845 -0.379168 34 1 0 3.475513 0.502628 0.848948 35 1 0 5.564270 1.042744 -1.289988 36 8 0 7.431154 -0.275450 0.738756 37 8 0 6.002524 -1.883360 -0.692365 38 8 0 5.230577 -1.281041 1.568143 39 1 0 5.288137 -0.759532 2.361915 40 1 0 6.497788 -2.655345 -0.434235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211085 0.0679916 0.0657361 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1855.5362151557 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.47D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999921 -0.012572 -0.000212 0.000628 Ang= -1.44 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39436388 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826714 0.000862467 0.000343396 2 6 0.000697912 0.000279240 0.000220341 3 8 0.001913940 -0.001441249 0.000002146 4 7 0.000410052 -0.000637784 0.000542577 5 6 -0.000085960 -0.000102531 0.000169684 6 6 -0.000156308 0.000147334 -0.000256302 7 7 0.000828544 -0.000544078 0.000420118 8 6 -0.000823109 0.000363562 -0.000253806 9 7 0.000096859 0.000211055 -0.001114547 10 6 -0.000048780 0.000409459 0.000380181 11 7 -0.000001098 0.000347384 -0.000330542 12 6 -0.002966663 0.000267347 0.000594887 13 7 0.003514813 -0.001143680 -0.000321255 14 1 -0.000571535 -0.000158068 0.000238790 15 1 -0.000241428 0.000205715 -0.000110152 16 1 -0.000078611 -0.000299763 0.000142483 17 6 0.000733794 0.000062894 -0.000322304 18 1 0.000103381 -0.000067108 -0.000141649 19 1 0.000064043 -0.000078667 0.000047841 20 1 -0.000244429 0.000369041 -0.000049915 21 1 0.000078812 -0.000054610 -0.000368765 22 1 -0.001586852 0.000962600 -0.000164384 23 6 -0.000418986 -0.000465178 0.000389297 24 6 -0.000037532 -0.000120774 -0.000760588 25 6 0.001313839 -0.000073677 -0.000753898 26 6 0.001298582 0.000626779 -0.000469799 27 15 -0.001836898 0.003592898 -0.000566508 28 1 -0.000406571 -0.000201616 -0.000108068 29 1 -0.000144414 0.000115178 0.000386297 30 1 0.000430046 0.000390226 -0.000092420 31 1 0.000031554 0.000012287 -0.000286034 32 1 -0.000624992 0.000529618 0.000218491 33 1 0.000188896 -0.000029369 0.000717390 34 1 -0.000724032 0.000604552 0.000858990 35 1 -0.000398134 0.000523574 0.000322410 36 8 0.002421818 -0.003419564 0.000841957 37 8 0.001276631 0.000693097 0.002288692 38 8 -0.001795198 -0.006081709 0.000317217 39 1 0.000635520 0.003990948 -0.002208812 40 1 -0.002020794 -0.000647831 -0.000763437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081709 RMS 0.001153864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004214457 RMS 0.000674223 Search for a local minimum. Step number 5 out of a maximum of 216 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= -1.23D-03 DEPred=-7.93D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4592D+00 8.3336D-01 Trust test= 1.56D+00 RLast= 2.78D-01 DXMaxT set to 8.68D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00247 0.00295 0.00304 0.01295 Eigenvalues --- 0.01328 0.01343 0.01531 0.01678 0.01700 Eigenvalues --- 0.01828 0.01852 0.01873 0.02051 0.02098 Eigenvalues --- 0.02164 0.02252 0.02319 0.02486 0.02554 Eigenvalues --- 0.02803 0.03065 0.03298 0.03424 0.03565 Eigenvalues --- 0.03915 0.04096 0.04492 0.04736 0.05133 Eigenvalues --- 0.05339 0.05452 0.05553 0.05585 0.05628 Eigenvalues --- 0.08348 0.08471 0.09242 0.09630 0.10600 Eigenvalues --- 0.12223 0.12556 0.12639 0.13008 0.14736 Eigenvalues --- 0.15871 0.15896 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16285 Eigenvalues --- 0.16704 0.18073 0.19949 0.20802 0.21474 Eigenvalues --- 0.21815 0.21849 0.21928 0.21999 0.22133 Eigenvalues --- 0.22310 0.23733 0.24552 0.24900 0.24993 Eigenvalues --- 0.25603 0.26096 0.27120 0.28154 0.28518 Eigenvalues --- 0.28952 0.32398 0.33671 0.33733 0.33754 Eigenvalues --- 0.33783 0.33796 0.33816 0.33842 0.33851 Eigenvalues --- 0.33901 0.34817 0.37983 0.38443 0.38471 Eigenvalues --- 0.38481 0.39911 0.40205 0.40802 0.41362 Eigenvalues --- 0.41492 0.42792 0.44587 0.46185 0.47783 Eigenvalues --- 0.48333 0.48889 0.49627 0.49688 0.51734 Eigenvalues --- 0.53327 0.57864 0.59857 0.61218 0.62485 Eigenvalues --- 0.67895 0.69477 0.71770 0.86419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.64502239D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.17590579 RMS(Int)= 0.02463225 Iteration 2 RMS(Cart)= 0.06262411 RMS(Int)= 0.00271144 Iteration 3 RMS(Cart)= 0.00359531 RMS(Int)= 0.00004305 Iteration 4 RMS(Cart)= 0.00001957 RMS(Int)= 0.00003925 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87509 0.00022 0.00224 -0.00033 0.00191 2.87700 R2 2.63843 0.00026 -0.00144 0.00371 0.00227 2.64070 R3 2.73582 -0.00061 0.00091 0.00223 0.00314 2.73896 R4 2.04577 -0.00049 0.00209 -0.00123 0.00087 2.04663 R5 2.05438 -0.00033 0.00332 -0.00083 0.00249 2.05687 R6 2.04823 -0.00034 0.00293 -0.00158 0.00135 2.04958 R7 2.04977 -0.00036 0.00233 -0.00122 0.00111 2.05088 R8 1.79354 -0.00182 0.00451 -0.00150 0.00301 1.79655 R9 2.53503 -0.00067 0.00166 0.00100 0.00266 2.53768 R10 2.73671 0.00009 -0.00274 0.00095 -0.00179 2.73492 R11 1.88009 -0.00015 0.00003 -0.00029 -0.00026 1.87983 R12 2.65468 -0.00096 -0.01349 -0.00428 -0.01778 2.63690 R13 2.50743 0.00038 0.01084 0.00527 0.01610 2.52353 R14 2.60822 0.00003 0.00894 -0.00209 0.00684 2.61506 R15 2.59573 -0.00077 0.00867 0.00415 0.01281 2.60854 R16 2.42462 -0.00103 0.00002 -0.00222 -0.00220 2.42242 R17 2.59421 0.00002 0.00253 0.00068 0.00322 2.59743 R18 2.02022 0.00007 -0.00015 -0.00073 -0.00088 2.01933 R19 2.57832 -0.00071 0.00228 -0.00292 -0.00063 2.57769 R20 2.51719 -0.00014 -0.01192 -0.00196 -0.01388 2.50331 R21 2.47803 -0.00055 0.01605 0.00241 0.01847 2.49650 R22 2.51861 -0.00328 -0.02030 0.00497 -0.01533 2.50328 R23 2.03161 -0.00002 -0.00625 0.00252 -0.00373 2.02788 R24 2.88212 0.00029 -0.00435 0.00333 -0.00102 2.88110 R25 2.05087 -0.00041 0.00507 -0.00246 0.00261 2.05348 R26 2.05023 -0.00042 0.00327 -0.00162 0.00165 2.05188 R27 2.89227 0.00020 -0.00170 0.00392 0.00222 2.89449 R28 2.05479 -0.00055 0.00419 -0.00260 0.00159 2.05638 R29 2.05763 -0.00027 0.00316 -0.00092 0.00224 2.05987 R30 2.85835 -0.00012 -0.00574 0.00009 -0.00564 2.85271 R31 2.05396 -0.00048 0.00263 -0.00189 0.00074 2.05471 R32 2.05378 -0.00013 0.00385 -0.00037 0.00348 2.05727 R33 2.49906 -0.00037 0.00070 -0.00032 0.00037 2.49943 R34 2.03555 0.00047 -0.00154 0.00058 -0.00096 2.03459 R35 3.37343 -0.00221 0.02102 -0.00179 0.01923 3.39266 R36 2.03797 -0.00016 -0.00267 -0.00045 -0.00312 2.03485 R37 2.75535 -0.00421 0.01230 -0.00429 0.00801 2.76336 R38 3.00326 -0.00153 0.00044 -0.00297 -0.00253 3.00073 R39 3.02824 -0.00220 0.00412 -0.00433 -0.00021 3.02803 R40 1.80058 -0.00155 0.00346 -0.00125 0.00221 1.80279 R41 1.79808 -0.00166 0.00530 -0.00237 0.00293 1.80101 A1 1.95128 0.00008 0.00039 -0.00067 -0.00032 1.95096 A2 1.94946 0.00014 -0.00599 0.00385 -0.00216 1.94730 A3 1.92039 0.00005 0.00211 -0.00441 -0.00230 1.91809 A4 1.84609 0.00013 -0.01180 0.01530 0.00348 1.84957 A5 1.94105 -0.00019 0.00762 -0.00836 -0.00074 1.94031 A6 1.85220 -0.00021 0.00764 -0.00531 0.00234 1.85454 A7 1.92539 0.00002 0.00091 0.00214 0.00305 1.92845 A8 1.92503 0.00010 0.00077 -0.00113 -0.00037 1.92467 A9 1.92633 -0.00020 -0.00021 -0.00200 -0.00221 1.92412 A10 1.88709 -0.00004 -0.00060 -0.00049 -0.00109 1.88600 A11 1.89435 0.00010 -0.00100 0.00103 0.00003 1.89437 A12 1.90487 0.00003 0.00009 0.00051 0.00060 1.90547 A13 1.91114 0.00054 -0.01584 0.01312 -0.00272 1.90843 A14 2.16286 -0.00005 -0.00339 0.00293 -0.00045 2.16240 A15 2.03545 -0.00003 0.00532 -0.00098 0.00434 2.03978 A16 2.08486 0.00008 -0.00191 -0.00196 -0.00387 2.08099 A17 2.12744 -0.00071 0.01586 -0.00046 0.01541 2.14285 A18 2.08863 0.00060 -0.01874 0.00585 -0.01289 2.07574 A19 2.06712 0.00011 0.00288 -0.00540 -0.00252 2.06460 A20 2.32024 0.00027 0.00210 -0.00339 -0.00129 2.31895 A21 2.02861 -0.00046 0.00224 0.00128 0.00352 2.03212 A22 1.93433 0.00020 -0.00435 0.00213 -0.00222 1.93211 A23 1.81763 -0.00002 0.00508 -0.00516 -0.00010 1.81753 A24 1.98772 -0.00023 -0.00465 0.00695 0.00231 1.99003 A25 2.18636 0.00020 -0.00284 -0.00216 -0.00502 2.18134 A26 2.10892 0.00003 0.00750 -0.00474 0.00275 2.11168 A27 2.23150 -0.00023 0.00129 0.00239 0.00357 2.23507 A28 2.20580 -0.00009 -0.00778 0.00159 -0.00628 2.19951 A29 1.84577 0.00031 0.00632 -0.00407 0.00221 1.84799 A30 1.83932 -0.00027 -0.00240 0.00017 -0.00221 1.83711 A31 2.20542 0.00006 -0.00622 0.00570 -0.00053 2.20489 A32 2.23841 0.00021 0.00860 -0.00584 0.00274 2.24115 A33 1.94979 -0.00027 0.00460 -0.00469 -0.00007 1.94971 A34 2.24599 0.00053 -0.00130 -0.00139 -0.00272 2.24327 A35 2.02631 0.00016 -0.00484 -0.00436 -0.00925 2.01706 A36 2.01088 -0.00069 0.00615 0.00577 0.01188 2.02276 A37 2.06942 0.00003 -0.00221 0.00450 0.00229 2.07171 A38 1.91498 0.00034 -0.00156 0.00447 0.00291 1.91789 A39 1.91317 0.00005 0.00303 0.00084 0.00387 1.91704 A40 1.91462 -0.00011 0.00277 -0.00165 0.00111 1.91573 A41 1.93808 -0.00029 -0.00558 -0.00273 -0.00831 1.92977 A42 1.92073 -0.00008 0.00042 -0.00030 0.00011 1.92085 A43 1.86158 0.00009 0.00111 -0.00082 0.00027 1.86186 A44 1.97459 -0.00038 -0.01446 -0.00012 -0.01470 1.95989 A45 1.90169 0.00007 0.01320 -0.00299 0.01032 1.91201 A46 1.91319 0.00012 -0.00761 0.00282 -0.00500 1.90819 A47 1.89911 0.00015 0.01495 -0.00023 0.01480 1.91390 A48 1.91091 0.00005 -0.00532 0.00144 -0.00413 1.90679 A49 1.86081 0.00001 0.00053 -0.00103 -0.00044 1.86037 A50 1.98941 -0.00029 -0.01745 0.00044 -0.01700 1.97241 A51 1.91449 0.00018 0.00382 0.00197 0.00573 1.92023 A52 1.90059 0.00008 0.00703 0.00007 0.00711 1.90770 A53 1.90903 -0.00003 0.00119 0.00023 0.00140 1.91043 A54 1.89145 0.00008 0.00769 -0.00238 0.00535 1.89680 A55 1.85385 -0.00001 -0.00110 -0.00044 -0.00160 1.85225 A56 2.17105 0.00027 0.00102 0.00373 0.00474 2.17579 A57 2.03263 0.00005 -0.00113 -0.00115 -0.00229 2.03034 A58 2.07949 -0.00032 0.00011 -0.00263 -0.00253 2.07696 A59 2.17705 -0.00138 -0.00985 -0.00544 -0.01529 2.16176 A60 2.10304 0.00106 0.00999 0.00498 0.01497 2.11801 A61 2.00228 0.00032 -0.00037 0.00055 0.00018 2.00246 A62 2.00816 0.00048 -0.00797 0.01012 0.00209 2.01025 A63 1.78992 0.00014 0.00003 0.00152 0.00147 1.79140 A64 1.87691 -0.00142 0.00374 -0.00574 -0.00211 1.87480 A65 2.02245 0.00010 -0.00588 0.00119 -0.00464 2.01781 A66 1.97731 0.00023 -0.01212 -0.00271 -0.01484 1.96247 A67 1.76339 0.00034 0.02778 -0.00637 0.02140 1.78479 A68 1.98673 -0.00097 -0.00345 -0.00319 -0.00664 1.98009 A69 1.98047 -0.00201 -0.00938 -0.02057 -0.02995 1.95052 D1 1.09501 -0.00016 0.01739 -0.01348 0.00392 1.09892 D2 -3.10464 -0.00014 0.01771 -0.01345 0.00427 -3.10037 D3 -0.99837 -0.00017 0.01819 -0.01485 0.00334 -0.99503 D4 -3.12330 0.00015 -0.00136 0.00803 0.00667 -3.11663 D5 -1.03976 0.00017 -0.00104 0.00806 0.00702 -1.03274 D6 1.06651 0.00014 -0.00057 0.00666 0.00609 1.07260 D7 -1.07094 -0.00000 0.00577 0.00100 0.00677 -1.06417 D8 1.01260 0.00002 0.00608 0.00104 0.00712 1.01972 D9 3.11887 -0.00001 0.00656 -0.00036 0.00620 3.12506 D10 -1.02514 0.00024 0.01912 0.02579 0.04491 -0.98023 D11 3.13252 -0.00005 0.03391 0.01160 0.04549 -3.10517 D12 1.12918 0.00022 0.02772 0.01342 0.04115 1.17033 D13 -1.47553 -0.00017 -0.00334 -0.01679 -0.02017 -1.49570 D14 1.64744 -0.00024 -0.02060 -0.02400 -0.04460 1.60284 D15 0.65117 0.00009 -0.01404 -0.00553 -0.01958 0.63159 D16 -2.50905 0.00002 -0.03131 -0.01274 -0.04401 -2.55306 D17 2.71472 -0.00017 -0.00732 -0.01029 -0.01762 2.69710 D18 -0.44549 -0.00024 -0.02458 -0.01749 -0.04206 -0.48755 D19 -3.13839 -0.00003 -0.00538 -0.00212 -0.00751 3.13729 D20 0.00351 0.00000 -0.00634 -0.00038 -0.00672 -0.00321 D21 -0.00408 -0.00003 -0.00243 -0.00240 -0.00483 -0.00891 D22 3.13782 0.00000 -0.00339 -0.00066 -0.00404 3.13378 D23 3.10016 0.00010 0.01529 0.00597 0.02126 3.12142 D24 -1.05043 -0.00001 0.00931 0.00602 0.01532 -1.03511 D25 0.98815 0.00006 0.01401 0.00456 0.01856 1.00671 D26 -0.03395 0.00010 0.01223 0.00625 0.01848 -0.01547 D27 2.09865 -0.00001 0.00624 0.00630 0.01254 2.11119 D28 -2.14596 0.00006 0.01095 0.00483 0.01579 -2.13018 D29 -0.00004 -0.00000 -0.00048 -0.00042 -0.00089 -0.00093 D30 3.13734 0.00004 -0.00187 0.00415 0.00229 3.13962 D31 3.14125 -0.00003 0.00045 -0.00214 -0.00167 3.13958 D32 -0.00455 0.00002 -0.00093 0.00243 0.00150 -0.00306 D33 3.14140 0.00001 -0.00175 0.00101 -0.00072 3.14068 D34 0.00010 0.00004 -0.00268 0.00269 0.00004 0.00013 D35 3.13981 -0.00001 0.00147 -0.00175 -0.00029 3.13952 D36 0.00226 -0.00005 0.00279 -0.00614 -0.00334 -0.00108 D37 -3.14036 0.00002 0.00005 0.00152 0.00158 -3.13878 D38 0.00937 -0.00003 0.00266 -0.00150 0.00114 0.01051 D39 -0.00207 0.00005 -0.00103 0.00509 0.00406 0.00200 D40 -3.13552 0.00001 0.00158 0.00206 0.00362 -3.13190 D41 -0.00160 0.00003 -0.00357 0.00488 0.00130 -0.00029 D42 -3.12260 0.00001 -0.00394 0.00221 -0.00176 -3.12436 D43 3.12639 -0.00006 -0.01146 -0.00789 -0.01946 3.10693 D44 0.00037 -0.00000 0.00304 -0.00190 0.00117 0.00154 D45 -0.03478 -0.00003 -0.01124 -0.00532 -0.01664 -0.05142 D46 3.12239 0.00003 0.00327 0.00067 0.00399 3.12638 D47 -3.12527 0.00003 0.01312 0.00383 0.01688 -3.10839 D48 0.00797 0.00008 0.01037 0.00701 0.01731 0.02528 D49 0.00104 -0.00003 -0.00104 -0.00203 -0.00309 -0.00205 D50 3.13428 0.00001 -0.00380 0.00115 -0.00265 3.13163 D51 -0.00837 -0.00002 -0.00046 -0.00437 -0.00480 -0.01317 D52 -3.13996 -0.00007 0.00281 -0.00813 -0.00531 3.13791 D53 0.00313 0.00008 -0.00387 0.01070 0.00682 0.00995 D54 -3.13711 -0.00015 0.00581 -0.01568 -0.00981 3.13627 D55 0.00069 -0.00009 0.00564 -0.01034 -0.00471 -0.00402 D56 3.14094 0.00014 -0.00395 0.01583 0.01195 -3.13030 D57 3.13372 -0.00002 -0.05120 0.00721 -0.04393 3.08980 D58 -1.03469 -0.00003 -0.03233 0.00472 -0.02761 -1.06231 D59 0.99555 0.00009 -0.02843 0.00337 -0.02511 0.97044 D60 1.01603 -0.00012 -0.05030 0.00495 -0.04529 0.97074 D61 3.13080 -0.00013 -0.03144 0.00246 -0.02897 3.10183 D62 -1.12214 -0.00001 -0.02753 0.00111 -0.02647 -1.14862 D63 -1.04114 0.00000 -0.04850 0.00783 -0.04061 -1.08176 D64 1.07362 -0.00000 -0.02963 0.00534 -0.02430 1.04933 D65 3.10387 0.00012 -0.02573 0.00399 -0.02180 3.08207 D66 -1.20740 0.00008 -0.04195 0.01713 -0.02489 -1.23228 D67 0.93976 -0.00003 -0.05002 0.01924 -0.03084 0.90892 D68 2.96175 0.00011 -0.04529 0.01984 -0.02548 2.93627 D69 2.95956 0.00013 -0.05984 0.02117 -0.03867 2.92090 D70 -1.17647 0.00003 -0.06790 0.02329 -0.04462 -1.22109 D71 0.84552 0.00017 -0.06318 0.02388 -0.03926 0.80626 D72 0.93205 0.00001 -0.06594 0.02173 -0.04417 0.88788 D73 3.07920 -0.00010 -0.07400 0.02385 -0.05012 3.02908 D74 -1.18199 0.00004 -0.06927 0.02445 -0.04476 -1.22675 D75 2.91550 -0.00054 -0.15467 -0.11104 -0.26568 2.64982 D76 -0.23111 -0.00069 -0.15380 -0.12151 -0.27529 -0.50640 D77 0.76537 -0.00055 -0.14809 -0.11409 -0.26220 0.50317 D78 -2.38124 -0.00070 -0.14723 -0.12457 -0.27181 -2.65305 D79 -1.24857 -0.00057 -0.15160 -0.11238 -0.26399 -1.51257 D80 1.88800 -0.00072 -0.15074 -0.12286 -0.27361 1.61440 D81 3.07341 -0.00013 0.01907 -0.01519 0.00386 3.07727 D82 -0.02262 -0.00017 0.02568 -0.01802 0.00768 -0.01493 D83 -0.06304 0.00003 0.01819 -0.00446 0.01371 -0.04933 D84 3.12412 -0.00002 0.02480 -0.00729 0.01753 -3.14154 D85 -2.15030 -0.00018 -0.04122 -0.02580 -0.06703 -2.21733 D86 1.92141 -0.00072 -0.02874 -0.03480 -0.06355 1.85786 D87 0.07095 -0.00068 -0.06038 -0.02656 -0.08696 -0.01601 D88 0.94807 -0.00012 -0.04726 -0.02301 -0.07024 0.87782 D89 -1.26341 -0.00065 -0.03477 -0.03200 -0.06677 -1.33017 D90 -3.11387 -0.00062 -0.06642 -0.02376 -0.09017 3.07915 D91 3.12244 -0.00013 -0.06736 -0.03294 -0.10036 3.02208 D92 0.92018 -0.00092 -0.05345 -0.04779 -0.10122 0.81896 D93 -1.22385 -0.00150 -0.05478 -0.04060 -0.09533 -1.31918 D94 -1.44418 -0.00222 -0.15969 -0.11214 -0.27183 -1.71601 D95 0.79494 -0.00254 -0.17628 -0.10540 -0.28157 0.51336 D96 2.96991 -0.00208 -0.17155 -0.10958 -0.28123 2.68868 Item Value Threshold Converged? Maximum Force 0.004214 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.965068 0.001800 NO RMS Displacement 0.227561 0.001200 NO Predicted change in Energy=-2.155231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.733134 -4.147127 2.070003 2 6 0 7.591831 -3.407204 3.086365 3 8 0 6.275129 -5.369070 2.569811 4 7 0 2.566711 -0.501492 -0.226056 5 6 0 3.782573 -1.070571 -0.191922 6 6 0 4.151955 -2.005901 0.775455 7 7 0 3.482128 -2.562762 1.850731 8 6 0 4.337154 -3.363196 2.371762 9 7 0 5.547819 -3.389298 1.721482 10 6 0 5.434206 -2.509102 0.685625 11 7 0 6.344237 -2.181493 -0.219547 12 6 0 5.879543 -1.293921 -1.080681 13 7 0 4.681260 -0.730536 -1.119293 14 1 0 7.287061 -4.283958 1.149459 15 1 0 8.488537 -3.979708 3.316323 16 1 0 7.899286 -2.445740 2.689636 17 6 0 2.159715 0.474285 -1.214370 18 1 0 1.919113 -0.782078 0.474977 19 1 0 4.156752 -3.982452 3.223731 20 1 0 6.569614 -0.980205 -1.840251 21 1 0 7.036121 -3.252311 4.005615 22 1 0 7.017756 -5.894994 2.845005 23 6 0 0.711671 0.885143 -0.971866 24 6 0 0.245535 1.972608 -1.944615 25 6 0 0.884419 3.314464 -1.679848 26 6 0 1.097904 4.240606 -2.599667 27 15 0 1.772493 5.866081 -2.244796 28 1 0 2.814850 1.340074 -1.169379 29 1 0 2.265930 0.054575 -2.210130 30 1 0 0.066152 0.013585 -1.060439 31 1 0 0.605971 1.248149 0.050501 32 1 0 0.451003 1.669272 -2.968333 33 1 0 -0.835331 2.080751 -1.872433 34 1 0 1.166831 3.516133 -0.660649 35 1 0 0.830227 4.079063 -3.630075 36 8 0 0.983251 6.990270 -2.746429 37 8 0 3.252188 5.759376 -2.811016 38 8 0 2.018343 5.948610 -0.663558 39 1 0 1.306026 6.398803 -0.218319 40 1 0 3.725901 6.587272 -2.793809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522445 0.000000 3 O 1.397399 2.418563 0.000000 4 N 5.993465 6.683347 6.727746 0.000000 5 C 4.825692 5.542334 5.684813 1.342884 0.000000 6 C 3.594883 4.374552 4.363312 2.404011 1.395386 7 N 3.623166 4.373732 4.024090 3.065920 2.547417 8 C 2.538962 3.332494 2.796159 4.251174 3.483700 9 N 1.449394 2.457888 2.273354 4.584685 3.486216 10 C 2.507357 3.350445 3.526574 3.617207 2.359524 11 N 3.042531 3.740042 4.236265 4.134265 2.792317 12 C 4.335459 4.976160 5.485383 3.511864 2.288463 13 N 5.104399 5.772654 6.137256 2.306871 1.335395 14 H 1.083032 2.147833 2.053990 6.203290 4.940303 15 H 2.159347 1.088449 2.717863 7.727513 6.551103 16 H 2.153735 1.084591 3.346357 6.381044 5.209779 17 C 7.284278 7.941672 8.087117 1.447256 2.462853 18 H 6.086251 6.774242 6.663610 0.994765 2.000116 19 H 2.827712 3.485620 2.614927 5.152315 4.503970 20 H 5.034503 5.586305 6.228765 4.342584 3.239252 21 H 2.153855 1.085277 2.668578 6.741637 5.741505 22 H 1.933049 2.564550 0.950696 7.637610 6.554723 23 C 8.416336 9.068080 9.089044 2.433137 3.723381 24 C 9.780453 10.402942 10.518379 3.802956 4.984326 25 C 10.195302 10.624828 11.069016 4.416461 5.462760 26 C 11.131742 11.532174 12.077791 5.502628 6.419757 27 P 11.978722 12.177019 13.026235 6.726966 7.508119 28 H 7.480369 7.966653 8.424232 2.083937 2.775450 29 H 7.478620 8.270550 8.266647 2.082362 2.763933 30 H 8.459305 9.248439 8.983490 2.685943 3.967556 31 H 8.410084 8.926983 9.070494 2.642390 3.940308 32 H 9.933806 10.649949 10.683153 4.087606 5.129772 33 H 10.564608 11.212689 11.215704 4.577382 5.837807 34 H 9.857268 10.161365 10.746042 4.276662 5.300912 35 H 11.619183 12.119161 12.544034 5.965250 6.859736 36 O 13.427612 13.630931 14.457513 8.061397 8.907237 37 O 11.579297 11.731913 12.725320 6.808110 7.334108 38 O 11.472816 11.517680 12.516581 6.488137 7.252851 39 H 12.079179 12.107438 13.074728 7.014517 7.869278 40 H 12.162542 12.223396 13.349948 7.628083 8.087991 6 7 8 9 10 6 C 0.000000 7 N 1.383829 0.000000 8 C 2.103508 1.281888 0.000000 9 N 2.181099 2.228665 1.374502 0.000000 10 C 1.380379 2.273974 2.185419 1.364057 0.000000 11 N 2.413909 3.552898 3.484205 2.420882 1.324697 12 C 2.633764 3.993837 4.310479 3.514650 2.189710 13 N 2.344523 3.689988 4.385974 3.986219 2.643474 14 H 3.893368 4.234598 3.323218 2.037790 2.607361 15 H 5.399802 5.405536 4.301890 3.397046 4.290942 16 H 4.230844 4.497637 3.692093 2.712383 3.177530 17 C 3.752298 4.513012 5.685758 5.918255 4.820048 18 H 2.563906 2.739808 4.013338 4.638844 3.922099 19 H 3.146559 2.087047 1.068585 2.131584 3.200723 20 H 3.706622 5.065611 5.329501 4.419699 3.163342 21 H 4.506205 4.213059 3.156927 2.729665 3.760428 22 H 5.255559 4.959135 3.717471 3.114728 4.316807 23 C 4.821495 5.246954 6.509405 6.993804 6.047355 24 C 6.203824 6.741644 7.990198 8.384779 7.343446 25 C 6.709067 7.331771 8.539793 8.846286 7.759506 26 C 7.729005 8.472094 9.644980 9.833082 8.669211 27 P 8.760813 9.525838 10.633421 10.753906 9.598917 28 H 4.094603 4.979804 6.080940 6.180061 5.011808 29 H 4.088566 4.981987 6.079874 6.171599 4.999582 30 H 4.913514 5.175072 6.436156 7.026192 6.182935 31 H 4.867073 5.102563 6.369810 6.979968 6.150786 32 H 6.420272 7.093745 8.303284 8.576773 7.459393 33 H 6.970299 7.352865 8.625796 9.142334 8.180313 34 H 6.439427 6.972847 8.159144 8.517780 7.505091 35 H 8.213974 9.010309 10.183703 10.328178 9.122819 36 O 10.167371 10.892139 12.026587 12.187409 11.037575 37 O 8.600690 9.541631 10.547969 10.464783 9.238800 38 O 8.360461 8.994874 10.064779 10.263632 9.220700 39 H 8.928939 9.451245 10.544803 10.842627 9.859501 40 H 9.314708 10.264224 11.228026 11.101315 9.887810 11 12 13 14 15 11 N 0.000000 12 C 1.321089 0.000000 13 N 2.383340 1.324679 0.000000 14 H 2.680197 3.986848 4.956233 0.000000 15 H 4.509321 5.775287 6.687837 2.496279 0.000000 16 H 3.309283 4.429599 5.273098 2.475078 1.758696 17 C 5.055002 4.120866 2.796215 7.383647 8.967676 18 H 4.692808 4.285681 3.189641 6.444607 7.839350 19 H 4.459227 5.359494 5.450865 3.767273 4.332775 20 H 2.029919 1.073109 2.036663 4.513079 6.266541 21 H 4.413315 5.571658 6.178139 3.047112 1.764580 22 H 4.861605 6.154382 6.917117 2.354323 2.460418 23 C 6.457246 5.609550 4.288331 8.628753 10.125955 24 C 7.578033 6.569523 5.259639 9.914686 11.447909 25 C 7.883377 6.822571 5.576042 10.331254 11.661443 26 C 8.627417 7.470099 6.304300 11.181673 12.537701 27 P 9.474488 8.335985 7.296783 12.039714 13.151838 28 H 5.075449 4.042046 2.788086 7.550326 8.978436 29 H 5.059151 4.018992 2.764081 7.437841 9.248673 30 H 6.703716 5.958648 4.675083 8.688732 10.297523 31 H 6.690520 5.962571 4.678845 8.743505 10.006544 32 H 7.557409 6.466281 5.203182 9.956348 11.662325 33 H 8.511460 7.556773 6.237254 10.752424 12.271384 34 H 7.711228 6.747051 5.531343 10.078449 11.207645 35 H 9.012801 7.801536 6.653325 11.596327 13.109003 36 O 10.920006 9.766074 8.713994 13.491634 14.609130 37 O 8.906956 7.723085 6.857341 11.525368 12.641731 38 O 9.220036 8.218096 7.204846 11.651260 12.500974 39 H 9.950128 8.991036 7.939234 12.319293 13.107084 40 H 9.506511 8.347825 7.567498 12.100201 13.102575 16 17 18 19 20 16 H 0.000000 17 C 7.530636 0.000000 18 H 6.590520 2.119016 0.000000 19 H 4.080846 6.599046 4.775466 0.000000 20 H 4.943248 4.685560 5.198721 6.362336 0.000000 21 H 1.768449 8.056990 6.689635 3.071679 6.289217 22 H 3.563508 8.980356 7.599678 3.462166 6.804970 23 C 8.727152 1.524613 2.516127 7.291440 6.208793 24 C 9.978877 2.538172 4.030333 8.801827 6.980256 25 C 10.073763 3.147962 4.742944 9.380737 7.126805 26 C 10.906087 4.151104 5.946022 10.530299 7.600867 27 P 11.444325 5.503016 7.184475 11.514473 8.369448 28 H 7.421312 1.086654 2.830155 7.030605 4.464529 29 H 7.873626 1.085807 2.833738 7.028489 4.441766 30 H 9.026036 2.149173 2.534570 7.145309 6.625009 31 H 8.590826 2.147763 2.454861 7.073657 6.641200 32 H 10.218751 2.724717 4.474467 9.166037 6.762374 33 H 10.844129 3.461804 4.614444 9.362383 8.012722 34 H 9.596577 3.247347 4.508901 8.958617 7.127312 35 H 11.510144 4.538458 6.455062 11.091820 7.857495 36 O 12.900412 6.796274 8.465382 12.888543 9.775330 37 O 10.916804 5.628051 7.440797 11.495199 7.574275 38 O 10.783993 5.503782 6.827025 10.877031 8.373001 39 H 11.408472 6.068016 7.240276 11.302425 9.207920 40 H 11.361365 6.505089 8.261765 12.170271 8.140189 21 22 23 24 25 21 H 0.000000 22 H 2.886369 0.000000 23 C 9.049447 10.015261 0.000000 24 C 10.431542 11.432524 1.531700 0.000000 25 C 10.643798 11.954339 2.536273 1.509587 0.000000 26 C 11.620498 12.939068 3.749406 2.509869 1.322642 27 P 12.244120 13.847084 5.249327 4.192951 2.760179 28 H 8.104917 9.280405 2.160864 2.757258 2.808088 29 H 8.504452 9.139564 2.153802 2.798454 3.580034 30 H 9.214740 9.924142 1.088188 2.156784 3.456737 31 H 8.788850 9.997236 1.090037 2.152962 2.709483 32 H 10.780617 11.581679 2.160715 1.087303 2.134174 33 H 11.178227 12.146511 2.152608 1.088659 2.125248 34 H 10.101208 11.622919 2.688147 2.209032 1.076658 35 H 12.270531 13.405000 4.157074 2.760397 2.095456 36 O 13.679831 15.287558 6.363600 5.134595 3.828696 37 O 11.916169 13.490530 5.796106 4.912252 3.586567 38 O 11.473282 13.325731 5.238429 4.537901 3.042590 39 H 11.992481 13.897671 5.596565 4.867848 3.439036 40 H 12.409960 14.086856 6.702189 5.842020 4.475064 26 27 28 29 30 26 C 0.000000 27 P 1.795319 0.000000 28 H 3.661518 4.767365 0.000000 29 H 4.363356 5.832519 1.742695 0.000000 30 H 4.615348 6.210153 3.053978 2.482437 0.000000 31 H 4.027429 5.287197 2.525015 3.048038 1.746350 32 H 2.676967 4.459040 2.988709 2.544814 2.555283 33 H 2.988518 4.611737 3.790345 3.719846 2.396911 34 H 2.071087 2.898034 2.776689 3.948581 3.693124 35 H 1.076795 2.449550 4.182801 4.502665 4.869800 36 O 2.755964 1.462306 6.145450 7.073665 7.235866 37 O 2.644290 1.587920 4.734603 5.820525 6.799224 38 O 2.740986 1.602363 4.704134 6.098592 6.260438 39 H 3.220551 2.146624 5.363936 6.718479 6.558770 40 H 3.528583 2.153447 5.567933 6.719250 7.720860 31 32 33 34 35 31 H 0.000000 32 H 3.052003 0.000000 33 H 2.543277 1.739244 0.000000 34 H 2.442140 3.041169 2.745432 0.000000 35 H 4.648764 2.527609 3.139529 3.041000 0.000000 36 O 6.398211 5.352153 5.307964 4.056329 3.046206 37 O 5.961703 4.959872 5.578623 3.742316 3.059445 38 O 4.959739 5.106983 4.956326 2.577213 3.702303 39 H 5.204957 5.537337 5.095790 2.919729 4.153030 40 H 6.806636 5.911187 6.477847 4.531126 3.921145 36 37 38 39 40 36 O 0.000000 37 O 2.582121 0.000000 38 O 2.548494 2.483899 0.000000 39 H 2.616363 3.304314 0.953052 0.000000 40 H 2.772504 0.953998 2.803856 3.538992 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.091961 -0.778360 0.130409 2 6 0 -6.214272 -1.860076 1.194725 3 8 0 -7.101707 0.180542 0.247210 4 7 0 -0.479693 1.309791 -0.121968 5 6 0 -1.469783 0.471781 -0.469528 6 6 0 -2.760089 0.569147 0.052710 7 7 0 -3.344826 1.432617 0.962373 8 6 0 -4.558530 1.027983 1.042572 9 7 0 -4.840699 -0.056060 0.246024 10 6 0 -3.676871 -0.359438 -0.397496 11 7 0 -3.445592 -1.334279 -1.264109 12 6 0 -2.194930 -1.323422 -1.689555 13 7 0 -1.215199 -0.498725 -1.350769 14 1 0 -6.092209 -1.228666 -0.854570 15 1 0 -7.147626 -2.407378 1.076270 16 1 0 -5.396487 -2.567173 1.107670 17 6 0 0.867607 1.227939 -0.644110 18 1 0 -0.704865 2.025373 0.531331 19 1 0 -5.315107 1.476756 1.649257 20 1 0 -1.938088 -2.092644 -2.392331 21 1 0 -6.197818 -1.416181 2.184933 22 1 0 -7.949268 -0.248507 0.210069 23 6 0 1.719728 2.348384 -0.058502 24 6 0 3.178446 2.270397 -0.519118 25 6 0 3.927219 1.107986 0.086681 26 6 0 4.949925 0.492752 -0.483355 27 15 0 5.885504 -0.825754 0.297289 28 1 0 1.296728 0.258176 -0.406977 29 1 0 0.846840 1.303080 -1.727114 30 1 0 1.298088 3.311408 -0.339495 31 1 0 1.683319 2.298274 1.029773 32 1 0 3.223394 2.204628 -1.603499 33 1 0 3.690417 3.192887 -0.250648 34 1 0 3.596866 0.781173 1.057893 35 1 0 5.311623 0.788430 -1.453529 36 8 0 7.333187 -0.623028 0.335447 37 8 0 5.393305 -2.114094 -0.489739 38 8 0 5.261818 -1.058456 1.754831 39 1 0 5.765165 -0.612032 2.429854 40 1 0 5.876758 -2.904838 -0.263666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6682305 0.0712665 0.0684780 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1863.5018874833 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.38D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999799 -0.019876 -0.000942 0.002468 Ang= -2.30 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39683696 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519493 0.000664903 0.000942268 2 6 0.000810303 0.000345473 0.000412240 3 8 0.003121214 -0.000873515 0.000021450 4 7 0.001284620 -0.001992841 0.001775776 5 6 0.001491637 0.005391514 -0.007801572 6 6 0.001881908 -0.004562590 0.004809462 7 7 0.002042934 -0.000077554 -0.001756857 8 6 -0.000766286 0.000786884 -0.000100591 9 7 0.001122701 -0.000960787 -0.000377947 10 6 -0.006902877 0.001301937 0.002261102 11 7 0.000781897 0.004352747 -0.006951964 12 6 0.001763683 -0.004877712 0.008186998 13 7 -0.001599713 -0.001200351 0.001736362 14 1 -0.001087767 -0.000110492 0.000349806 15 1 -0.001051691 0.000440304 -0.000466070 16 1 -0.000257156 -0.000817827 0.000367636 17 6 0.001253705 0.000706430 -0.001165629 18 1 0.000535994 -0.000375142 0.000212128 19 1 0.000655951 -0.000596003 0.000280039 20 1 -0.000262518 0.000761841 -0.001923175 21 1 0.000345908 0.000019054 -0.000633738 22 1 -0.003114569 0.001794870 -0.000840542 23 6 -0.000409820 -0.000069838 0.001427069 24 6 -0.000276085 -0.000632895 -0.001424443 25 6 -0.000542172 0.000111621 -0.002298058 26 6 0.004076091 0.006536865 0.003683538 27 15 -0.007926690 0.002496752 -0.004790472 28 1 -0.000702948 -0.001458315 0.000148089 29 1 -0.000155494 0.000462674 0.000837873 30 1 0.000979672 0.000947561 -0.000871620 31 1 -0.000388893 -0.000498109 -0.001046818 32 1 -0.000929434 0.000332115 0.000747510 33 1 0.001063066 0.000347707 0.001772284 34 1 -0.000784106 0.000535962 0.000982714 35 1 0.000248564 -0.000483609 -0.000553579 36 8 0.004530546 -0.006217885 0.003419452 37 8 0.001903062 0.001750999 0.001889302 38 8 -0.002981562 -0.002867983 -0.000332867 39 1 0.002718152 0.000540303 -0.002045653 40 1 -0.001952334 -0.001955071 -0.000881501 ------------------------------------------------------------------- Cartesian Forces: Max 0.008186998 RMS 0.002470666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008398435 RMS 0.001337087 Search for a local minimum. Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.47D-03 DEPred=-2.16D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 1.4592D+00 2.6419D+00 Trust test= 1.15D+00 RLast= 8.81D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00233 0.00259 0.00302 0.01300 Eigenvalues --- 0.01328 0.01342 0.01532 0.01688 0.01706 Eigenvalues --- 0.01825 0.01853 0.01873 0.02056 0.02105 Eigenvalues --- 0.02176 0.02284 0.02332 0.02496 0.02554 Eigenvalues --- 0.02806 0.03067 0.03298 0.03518 0.03569 Eigenvalues --- 0.04027 0.04099 0.04481 0.04752 0.05155 Eigenvalues --- 0.05338 0.05473 0.05580 0.05606 0.05615 Eigenvalues --- 0.08215 0.08449 0.09249 0.09500 0.10686 Eigenvalues --- 0.12131 0.12521 0.12664 0.12916 0.14676 Eigenvalues --- 0.15860 0.15952 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16136 0.16312 Eigenvalues --- 0.16649 0.18148 0.19983 0.20741 0.21573 Eigenvalues --- 0.21823 0.21907 0.21936 0.22009 0.22284 Eigenvalues --- 0.22546 0.23762 0.24652 0.24918 0.24976 Eigenvalues --- 0.25739 0.26074 0.27191 0.28156 0.28527 Eigenvalues --- 0.28952 0.32397 0.33676 0.33733 0.33754 Eigenvalues --- 0.33783 0.33799 0.33816 0.33846 0.33852 Eigenvalues --- 0.33903 0.34817 0.38031 0.38444 0.38472 Eigenvalues --- 0.38488 0.39915 0.40485 0.41118 0.41421 Eigenvalues --- 0.42032 0.42839 0.44648 0.47261 0.48205 Eigenvalues --- 0.48715 0.48919 0.49632 0.49698 0.51736 Eigenvalues --- 0.53288 0.57861 0.59865 0.61444 0.62554 Eigenvalues --- 0.67778 0.69509 0.71792 0.89418 RFO step: Lambda=-1.58647419D-03 EMin= 1.77329164D-03 Quartic linear search produced a step of 0.47015. Iteration 1 RMS(Cart)= 0.12758775 RMS(Int)= 0.01428047 Iteration 2 RMS(Cart)= 0.03142131 RMS(Int)= 0.00057153 Iteration 3 RMS(Cart)= 0.00087819 RMS(Int)= 0.00006098 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00006097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87700 -0.00031 0.00090 -0.00078 0.00012 2.87712 R2 2.64070 -0.00110 0.00107 -0.00301 -0.00194 2.63876 R3 2.73896 -0.00216 0.00148 -0.00496 -0.00348 2.73547 R4 2.04663 -0.00084 0.00041 -0.00071 -0.00030 2.04633 R5 2.05687 -0.00120 0.00117 -0.00201 -0.00084 2.05603 R6 2.04958 -0.00093 0.00063 -0.00126 -0.00063 2.04895 R7 2.05088 -0.00071 0.00052 -0.00057 -0.00005 2.05082 R8 1.79655 -0.00367 0.00142 -0.00331 -0.00190 1.79465 R9 2.53768 -0.00219 0.00125 -0.00239 -0.00114 2.53654 R10 2.73492 0.00082 -0.00084 0.00084 0.00000 2.73492 R11 1.87983 -0.00009 -0.00012 -0.00006 -0.00018 1.87965 R12 2.63690 0.00328 -0.00836 0.00641 -0.00198 2.63491 R13 2.52353 -0.00400 0.00757 -0.00309 0.00449 2.52802 R14 2.61506 -0.00162 0.00322 -0.00099 0.00221 2.61727 R15 2.60854 -0.00415 0.00602 -0.00409 0.00188 2.61042 R16 2.42242 -0.00097 -0.00104 -0.00055 -0.00159 2.42083 R17 2.59743 -0.00110 0.00152 -0.00055 0.00097 2.59841 R18 2.01933 0.00046 -0.00042 0.00089 0.00047 2.01981 R19 2.57769 -0.00042 -0.00030 0.00019 -0.00009 2.57760 R20 2.50331 0.00350 -0.00652 0.00514 -0.00139 2.50193 R21 2.49650 -0.00635 0.00868 -0.00418 0.00454 2.50104 R22 2.50328 -0.00022 -0.00721 0.00270 -0.00446 2.49882 R23 2.02788 0.00142 -0.00175 0.00226 0.00050 2.02839 R24 2.88110 0.00082 -0.00048 0.00212 0.00164 2.88274 R25 2.05348 -0.00158 0.00123 -0.00283 -0.00161 2.05187 R26 2.05188 -0.00096 0.00078 -0.00102 -0.00024 2.05163 R27 2.89449 0.00050 0.00104 0.00224 0.00329 2.89778 R28 2.05638 -0.00127 0.00075 -0.00170 -0.00096 2.05542 R29 2.05987 -0.00111 0.00105 -0.00204 -0.00099 2.05888 R30 2.85271 -0.00007 -0.00265 -0.00264 -0.00530 2.84741 R31 2.05471 -0.00097 0.00035 -0.00129 -0.00094 2.05377 R32 2.05727 -0.00090 0.00164 -0.00115 0.00049 2.05775 R33 2.49943 -0.00031 0.00018 0.00046 0.00064 2.50007 R34 2.03459 0.00082 -0.00045 0.00055 0.00010 2.03469 R35 3.39266 -0.00760 0.00904 -0.01169 -0.00265 3.39001 R36 2.03485 0.00054 -0.00147 0.00046 -0.00100 2.03384 R37 2.76336 -0.00840 0.00377 -0.00392 -0.00016 2.76320 R38 3.00073 -0.00039 -0.00119 0.00005 -0.00114 2.99959 R39 3.02803 -0.00251 -0.00010 -0.00229 -0.00239 3.02563 R40 1.80279 -0.00268 0.00104 -0.00176 -0.00072 1.80208 R41 1.80101 -0.00273 0.00138 -0.00110 0.00027 1.80128 A1 1.95096 0.00048 -0.00015 0.00178 0.00161 1.95257 A2 1.94730 0.00072 -0.00102 0.00060 -0.00042 1.94688 A3 1.91809 0.00008 -0.00108 0.00438 0.00329 1.92138 A4 1.84957 -0.00088 0.00163 -0.00986 -0.00823 1.84134 A5 1.94031 -0.00010 -0.00035 0.00190 0.00154 1.94185 A6 1.85454 -0.00035 0.00110 0.00071 0.00181 1.85635 A7 1.92845 -0.00044 0.00144 -0.00317 -0.00174 1.92671 A8 1.92467 0.00009 -0.00017 -0.00021 -0.00038 1.92429 A9 1.92412 0.00012 -0.00104 0.00168 0.00064 1.92476 A10 1.88600 0.00013 -0.00051 0.00065 0.00014 1.88614 A11 1.89437 0.00018 0.00001 0.00110 0.00111 1.89549 A12 1.90547 -0.00007 0.00028 -0.00003 0.00026 1.90573 A13 1.90843 0.00070 -0.00128 -0.00180 -0.00308 1.90535 A14 2.16240 0.00043 -0.00021 0.00080 0.00058 2.16299 A15 2.03978 -0.00085 0.00204 -0.00311 -0.00107 2.03871 A16 2.08099 0.00043 -0.00182 0.00231 0.00049 2.08148 A17 2.14285 -0.00296 0.00724 -0.00599 0.00126 2.14410 A18 2.07574 0.00269 -0.00606 0.00499 -0.00107 2.07468 A19 2.06460 0.00026 -0.00118 0.00100 -0.00019 2.06440 A20 2.31895 0.00075 -0.00061 0.00187 0.00130 2.32025 A21 2.03212 -0.00139 0.00165 -0.00097 0.00063 2.03275 A22 1.93211 0.00064 -0.00104 -0.00091 -0.00195 1.93016 A23 1.81753 0.00021 -0.00005 0.00285 0.00277 1.82031 A24 1.99003 -0.00089 0.00109 -0.00363 -0.00255 1.98748 A25 2.18134 0.00126 -0.00236 0.00515 0.00278 2.18412 A26 2.11168 -0.00037 0.00129 -0.00169 -0.00041 2.11127 A27 2.23507 -0.00070 0.00168 -0.00241 -0.00079 2.23428 A28 2.19951 0.00079 -0.00295 0.00096 -0.00205 2.19746 A29 1.84799 -0.00008 0.00104 0.00139 0.00239 1.85038 A30 1.83711 0.00012 -0.00104 0.00030 -0.00073 1.83639 A31 2.20489 0.00028 -0.00025 -0.00014 -0.00040 2.20449 A32 2.24115 -0.00041 0.00129 -0.00017 0.00113 2.24227 A33 1.94971 -0.00056 -0.00003 -0.00025 -0.00019 1.94953 A34 2.24327 0.00150 -0.00128 0.00210 0.00046 2.24373 A35 2.01706 0.00065 -0.00435 0.00420 -0.00067 2.01640 A36 2.02276 -0.00214 0.00558 -0.00551 -0.00044 2.02232 A37 2.07171 -0.00009 0.00108 -0.00158 -0.00040 2.07131 A38 1.91789 0.00003 0.00137 -0.00143 -0.00006 1.91783 A39 1.91704 -0.00019 0.00182 -0.00143 0.00040 1.91744 A40 1.91573 0.00001 0.00052 -0.00031 0.00021 1.91594 A41 1.92977 0.00028 -0.00390 0.00287 -0.00104 1.92874 A42 1.92085 -0.00014 0.00005 -0.00092 -0.00088 1.91997 A43 1.86186 0.00001 0.00013 0.00128 0.00140 1.86326 A44 1.95989 0.00188 -0.00691 0.00653 -0.00041 1.95948 A45 1.91201 -0.00065 0.00485 -0.00514 -0.00026 1.91175 A46 1.90819 -0.00033 -0.00235 0.00352 0.00110 1.90929 A47 1.91390 -0.00107 0.00696 -0.00978 -0.00280 1.91110 A48 1.90679 -0.00035 -0.00194 0.00363 0.00162 1.90841 A49 1.86037 0.00044 -0.00021 0.00102 0.00083 1.86120 A50 1.97241 0.00230 -0.00799 0.00682 -0.00118 1.97123 A51 1.92023 -0.00071 0.00270 0.00055 0.00323 1.92345 A52 1.90770 -0.00080 0.00334 -0.00607 -0.00274 1.90496 A53 1.91043 -0.00050 0.00066 0.00365 0.00430 1.91473 A54 1.89680 -0.00104 0.00252 -0.00903 -0.00652 1.89028 A55 1.85225 0.00065 -0.00075 0.00375 0.00299 1.85524 A56 2.17579 0.00041 0.00223 0.00115 0.00338 2.17916 A57 2.03034 -0.00026 -0.00108 -0.00191 -0.00299 2.02735 A58 2.07696 -0.00014 -0.00119 0.00078 -0.00041 2.07655 A59 2.16176 0.00017 -0.00719 0.00073 -0.00646 2.15530 A60 2.11801 -0.00032 0.00704 -0.00261 0.00442 2.12243 A61 2.00246 0.00016 0.00008 0.00215 0.00223 2.00469 A62 2.01025 0.00142 0.00098 0.00597 0.00689 2.01714 A63 1.79140 0.00003 0.00069 0.00069 0.00139 1.79279 A64 1.87480 -0.00241 -0.00099 -0.00790 -0.00895 1.86585 A65 2.01781 0.00007 -0.00218 -0.00286 -0.00501 2.01280 A66 1.96247 0.00065 -0.00698 -0.00330 -0.01027 1.95220 A67 1.78479 -0.00014 0.01006 0.00742 0.01751 1.80230 A68 1.98009 -0.00060 -0.00312 -0.00228 -0.00540 1.97469 A69 1.95052 -0.00109 -0.01408 -0.00616 -0.02024 1.93028 D1 1.09892 0.00021 0.00184 0.00479 0.00663 1.10556 D2 -3.10037 0.00015 0.00201 0.00345 0.00546 -3.09491 D3 -0.99503 0.00018 0.00157 0.00437 0.00595 -0.98908 D4 -3.11663 -0.00011 0.00313 -0.00612 -0.00299 -3.11962 D5 -1.03274 -0.00017 0.00330 -0.00746 -0.00416 -1.03690 D6 1.07260 -0.00014 0.00286 -0.00653 -0.00367 1.06893 D7 -1.06417 -0.00006 0.00318 -0.00208 0.00110 -1.06307 D8 1.01972 -0.00012 0.00335 -0.00342 -0.00007 1.01965 D9 3.12506 -0.00008 0.00291 -0.00250 0.00041 3.12548 D10 -0.98023 0.00014 0.02112 0.00629 0.02741 -0.95282 D11 -3.10517 -0.00045 0.02139 0.01090 0.03229 -3.07288 D12 1.17033 0.00052 0.01935 0.01465 0.03400 1.20433 D13 -1.49570 -0.00017 -0.00948 -0.00632 -0.01582 -1.51152 D14 1.60284 -0.00015 -0.02097 -0.00849 -0.02945 1.57339 D15 0.63159 0.00026 -0.00920 -0.01015 -0.01936 0.61223 D16 -2.55306 0.00029 -0.02069 -0.01231 -0.03299 -2.58605 D17 2.69710 -0.00045 -0.00829 -0.01242 -0.02071 2.67639 D18 -0.48755 -0.00043 -0.01977 -0.01458 -0.03434 -0.52189 D19 3.13729 0.00006 -0.00353 0.00270 -0.00084 3.13645 D20 -0.00321 0.00006 -0.00316 0.00161 -0.00155 -0.00476 D21 -0.00891 0.00004 -0.00227 0.00166 -0.00061 -0.00952 D22 3.13378 0.00003 -0.00190 0.00057 -0.00133 3.13246 D23 3.12142 -0.00015 0.00999 -0.00030 0.00969 3.13111 D24 -1.03511 0.00009 0.00720 0.00142 0.00862 -1.02649 D25 1.00671 -0.00001 0.00873 0.00195 0.01068 1.01739 D26 -0.01547 -0.00012 0.00869 0.00078 0.00947 -0.00600 D27 2.11119 0.00012 0.00590 0.00249 0.00839 2.11958 D28 -2.13018 0.00002 0.00742 0.00303 0.01045 -2.11972 D29 -0.00093 0.00002 -0.00042 -0.00006 -0.00047 -0.00140 D30 3.13962 -0.00008 0.00107 -0.00703 -0.00596 3.13367 D31 3.13958 0.00003 -0.00079 0.00103 0.00024 3.13982 D32 -0.00306 -0.00007 0.00070 -0.00594 -0.00524 -0.00830 D33 3.14068 -0.00011 -0.00034 -0.00420 -0.00453 3.13615 D34 0.00013 -0.00011 0.00002 -0.00524 -0.00521 -0.00508 D35 3.13952 0.00004 -0.00014 0.00296 0.00283 -3.14083 D36 -0.00108 0.00014 -0.00157 0.00963 0.00808 0.00700 D37 -3.13878 0.00001 0.00074 0.00044 0.00118 -3.13760 D38 0.01051 0.00000 0.00053 0.00126 0.00178 0.01229 D39 0.00200 -0.00006 0.00191 -0.00502 -0.00311 -0.00111 D40 -3.13190 -0.00007 0.00170 -0.00420 -0.00250 -3.13440 D41 -0.00029 -0.00017 0.00061 -0.01079 -0.01018 -0.01048 D42 -3.12436 0.00004 -0.00083 -0.00012 -0.00095 -3.12531 D43 3.10693 0.00017 -0.00915 0.00624 -0.00296 3.10397 D44 0.00154 0.00013 0.00055 0.00804 0.00860 0.01014 D45 -0.05142 -0.00000 -0.00782 -0.00388 -0.01173 -0.06315 D46 3.12638 -0.00005 0.00187 -0.00208 -0.00017 3.12621 D47 -3.10839 -0.00004 0.00794 0.00048 0.00839 -3.10000 D48 0.02528 -0.00002 0.00814 -0.00036 0.00776 0.03304 D49 -0.00205 -0.00003 -0.00145 -0.00137 -0.00282 -0.00487 D50 3.13163 -0.00002 -0.00125 -0.00221 -0.00345 3.12818 D51 -0.01317 0.00021 -0.00225 0.01377 0.01151 -0.00166 D52 3.13791 0.00020 -0.00250 0.01477 0.01226 -3.13302 D53 0.00995 -0.00044 0.00321 -0.02770 -0.02450 -0.01456 D54 3.13627 0.00058 -0.00461 0.03874 0.03415 -3.11276 D55 -0.00402 0.00040 -0.00222 0.02462 0.02240 0.01838 D56 -3.13030 -0.00065 0.00562 -0.04208 -0.03643 3.11646 D57 3.08980 0.00048 -0.02065 0.03654 0.01590 3.10570 D58 -1.06231 -0.00006 -0.01298 0.02486 0.01187 -1.05043 D59 0.97044 -0.00009 -0.01181 0.02518 0.01336 0.98379 D60 0.97074 0.00053 -0.02129 0.03740 0.01612 0.98687 D61 3.10183 -0.00002 -0.01362 0.02572 0.01209 3.11392 D62 -1.14862 -0.00004 -0.01245 0.02603 0.01358 -1.13504 D63 -1.08176 0.00043 -0.01909 0.03465 0.01557 -1.06619 D64 1.04933 -0.00012 -0.01142 0.02297 0.01154 1.06087 D65 3.08207 -0.00014 -0.01025 0.02328 0.01302 3.09509 D66 -1.23228 -0.00036 -0.01170 0.01473 0.00302 -1.22927 D67 0.90892 0.00010 -0.01450 0.02467 0.01015 0.91907 D68 2.93627 0.00001 -0.01198 0.02600 0.01401 2.95028 D69 2.92090 -0.00005 -0.01818 0.02378 0.00560 2.92650 D70 -1.22109 0.00040 -0.02098 0.03371 0.01273 -1.20835 D71 0.80626 0.00031 -0.01846 0.03504 0.01659 0.82285 D72 0.88788 0.00022 -0.02077 0.02602 0.00527 0.89315 D73 3.02908 0.00067 -0.02356 0.03596 0.01240 3.04148 D74 -1.22675 0.00058 -0.02105 0.03729 0.01626 -1.21049 D75 2.64982 -0.00053 -0.12491 -0.10723 -0.23214 2.41768 D76 -0.50640 -0.00061 -0.12943 -0.10487 -0.23429 -0.74069 D77 0.50317 -0.00085 -0.12327 -0.11538 -0.23866 0.26452 D78 -2.65305 -0.00093 -0.12779 -0.11301 -0.24081 -2.89386 D79 -1.51257 -0.00078 -0.12412 -0.11683 -0.24093 -1.75350 D80 1.61440 -0.00086 -0.12864 -0.11446 -0.24309 1.37131 D81 3.07727 -0.00015 0.00182 0.00511 0.00692 3.08419 D82 -0.01493 -0.00042 0.00361 -0.00185 0.00176 -0.01317 D83 -0.04933 -0.00007 0.00644 0.00271 0.00915 -0.04019 D84 -3.14154 -0.00034 0.00824 -0.00425 0.00399 -3.13755 D85 -2.21733 0.00015 -0.03152 -0.01451 -0.04601 -2.26334 D86 1.85786 -0.00085 -0.02988 -0.01513 -0.04502 1.81283 D87 -0.01601 0.00010 -0.04088 -0.02092 -0.06182 -0.07783 D88 0.87782 0.00039 -0.03303 -0.00809 -0.04109 0.83673 D89 -1.33017 -0.00061 -0.03139 -0.00870 -0.04010 -1.37027 D90 3.07915 0.00034 -0.04239 -0.01450 -0.05690 3.02225 D91 3.02208 0.00092 -0.04718 -0.02532 -0.07254 2.94953 D92 0.81896 -0.00096 -0.04759 -0.03164 -0.07922 0.73974 D93 -1.31918 -0.00170 -0.04482 -0.03117 -0.07596 -1.39514 D94 -1.71601 -0.00155 -0.12780 -0.07105 -0.19893 -1.91494 D95 0.51336 -0.00108 -0.13238 -0.07171 -0.20400 0.30937 D96 2.68868 -0.00073 -0.13222 -0.07216 -0.20440 2.48429 Item Value Threshold Converged? Maximum Force 0.008398 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.698519 0.001800 NO RMS Displacement 0.152722 0.001200 NO Predicted change in Energy=-1.347564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.749271 -4.120720 2.021679 2 6 0 7.615395 -3.362864 3.018431 3 8 0 6.300356 -5.336503 2.541492 4 7 0 2.533110 -0.498949 -0.213247 5 6 0 3.756000 -1.051760 -0.187622 6 6 0 4.139624 -1.995390 0.764515 7 7 0 3.480255 -2.578865 1.833636 8 6 0 4.346476 -3.372373 2.344601 9 7 0 5.552904 -3.378622 1.684930 10 6 0 5.427195 -2.485135 0.661994 11 7 0 6.329400 -2.135238 -0.241595 12 6 0 5.855583 -1.227588 -1.080226 13 7 0 4.650044 -0.685240 -1.112813 14 1 0 7.289445 -4.265655 1.094416 15 1 0 8.518874 -3.926681 3.241123 16 1 0 7.910222 -2.404158 2.606636 17 6 0 2.112186 0.486301 -1.186212 18 1 0 1.890242 -0.799447 0.483740 19 1 0 4.177985 -4.005890 3.188802 20 1 0 6.528925 -0.919477 -1.857280 21 1 0 7.071111 -3.201629 3.943375 22 1 0 7.046703 -5.843562 2.837749 23 6 0 0.662100 0.883578 -0.928328 24 6 0 0.174352 1.965247 -1.899683 25 6 0 0.805921 3.309724 -1.646899 26 6 0 1.231313 4.134567 -2.589740 27 15 0 1.900577 5.764147 -2.251088 28 1 0 2.759926 1.356189 -1.134283 29 1 0 2.213472 0.079966 -2.187875 30 1 0 0.024346 0.006443 -1.011724 31 1 0 0.562560 1.245563 0.094462 32 1 0 0.360805 1.659905 -2.925914 33 1 0 -0.905155 2.071001 -1.803664 34 1 0 0.893705 3.606577 -0.615647 35 1 0 1.160668 3.882428 -3.633664 36 8 0 1.321642 6.858457 -3.029169 37 8 0 3.461465 5.547368 -2.441375 38 8 0 1.753161 6.009866 -0.675842 39 1 0 1.088940 6.670590 -0.500237 40 1 0 3.953895 6.363829 -2.458453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522508 0.000000 3 O 1.396373 2.419101 0.000000 4 N 5.990671 6.668986 6.721805 0.000000 5 C 4.822779 5.524030 5.681623 1.342280 0.000000 6 C 3.592735 4.362465 4.357688 2.403382 1.394336 7 N 3.619274 4.372388 4.007318 3.068039 2.548249 8 C 2.537268 3.337660 2.777449 4.252934 3.485120 9 N 1.447551 2.456083 2.263996 4.584185 3.485629 10 C 2.504349 3.333380 3.524943 3.617556 2.359938 11 N 3.039875 3.713303 4.241994 4.134013 2.792709 12 C 4.334825 4.945233 5.495257 3.510185 2.288210 13 N 5.102383 5.747186 6.140987 2.307669 1.337770 14 H 1.082871 2.150142 2.054031 6.206511 4.945501 15 H 2.157820 1.088005 2.720092 7.714363 6.535016 16 H 2.153269 1.084258 3.345827 6.363561 5.185984 17 C 7.281330 7.923408 8.083415 1.447257 2.462709 18 H 6.083278 6.765585 6.653444 0.994670 1.998860 19 H 2.826105 3.501185 2.587276 5.155404 4.506129 20 H 5.034166 5.560855 6.237913 4.341224 3.239501 21 H 2.154350 1.085248 2.667775 6.721268 5.716383 22 H 1.929410 2.551455 0.949690 7.631907 6.553089 23 C 8.414226 9.053038 9.083997 2.433804 3.723761 24 C 9.779859 10.389694 10.515109 3.805269 4.986150 25 C 10.197714 10.614032 11.067460 4.420919 5.463972 26 C 10.948187 11.332235 11.904869 5.367668 6.248376 27 P 11.810036 11.988715 12.866674 6.616590 7.359148 28 H 7.474724 7.942926 8.416537 2.083577 2.772463 29 H 7.479276 8.254663 8.270893 2.082418 2.767888 30 H 8.453379 9.231381 8.975562 2.680835 3.965372 31 H 8.413474 8.917941 9.068288 2.649731 3.944023 32 H 9.935129 10.639197 10.682721 4.091225 5.136021 33 H 10.562239 11.197288 11.210303 4.577743 5.838629 34 H 10.047599 10.342182 10.916871 4.439022 5.484162 35 H 11.281213 11.764698 12.228558 5.725322 6.554171 36 O 13.248115 13.440989 14.301640 7.970477 8.750544 37 O 11.144526 11.245304 12.302314 6.510327 6.979588 38 O 11.613204 11.655965 12.639949 6.571681 7.356377 39 H 12.443945 12.475810 13.438052 7.319172 8.175917 40 H 11.739313 11.747824 12.938434 7.359164 7.758014 6 7 8 9 10 6 C 0.000000 7 N 1.385001 0.000000 8 C 2.106072 1.281046 0.000000 9 N 2.181251 2.226566 1.375018 0.000000 10 C 1.381376 2.274226 2.187764 1.364009 0.000000 11 N 2.413905 3.552607 3.485815 2.420837 1.323962 12 C 2.633839 3.994837 4.313577 3.516341 2.190952 13 N 2.345503 3.692666 4.389368 3.987083 2.644528 14 H 3.896705 4.231032 3.319937 2.037427 2.612511 15 H 5.388998 5.402343 4.303477 3.393977 4.276498 16 H 4.216386 4.500295 3.702214 2.712208 3.154935 17 C 3.751617 4.515123 5.687535 5.917738 4.820226 18 H 2.562973 2.741658 4.014453 4.637897 3.922162 19 H 3.149721 2.087990 1.068835 2.132017 3.202808 20 H 3.706772 5.066637 5.332503 4.421229 3.164149 21 H 4.489296 4.211066 3.163679 2.727059 3.739423 22 H 5.249556 4.938223 3.693400 3.104248 4.316915 23 C 4.821551 5.249663 6.511514 6.993957 6.048428 24 C 6.205480 6.746527 7.994420 8.386609 7.345778 25 C 6.713623 7.344499 8.550907 8.852621 7.763218 26 C 7.568730 8.348303 9.508212 9.664210 8.485261 27 P 8.620766 9.422642 10.515644 10.602922 9.432589 28 H 4.091710 4.981172 6.081042 6.177955 5.009662 29 H 4.090693 4.984643 6.083723 6.173512 5.002950 30 H 4.908958 5.169448 6.431338 7.021079 6.180620 31 H 4.873205 5.115068 6.380162 6.986859 6.156693 32 H 6.423389 7.095876 8.305885 8.579308 7.464767 33 H 6.969998 7.354116 8.626589 9.141948 8.181473 34 H 6.619884 7.137851 8.330091 8.705963 7.700250 35 H 7.922557 8.776113 9.925782 10.015090 8.786455 36 O 10.036119 10.833722 11.945581 12.038443 10.852786 37 O 8.223797 9.182142 10.161230 10.053548 8.832673 38 O 8.476672 9.112993 10.191897 10.399760 9.351651 39 H 9.273914 9.834519 10.934612 11.211092 10.197967 40 H 8.960946 9.930666 10.863566 10.706998 9.497998 11 12 13 14 15 11 N 0.000000 12 C 1.323492 0.000000 13 N 2.383642 1.322319 0.000000 14 H 2.691707 4.001859 4.965649 0.000000 15 H 4.486913 5.749111 6.665699 2.496948 0.000000 16 H 3.268599 4.381645 5.236196 2.477367 1.758154 17 C 5.054667 4.118455 2.796180 7.388258 8.951053 18 H 4.692182 4.284066 3.190381 6.445068 7.830805 19 H 4.460443 5.362639 5.454672 3.759669 4.341926 20 H 2.031827 1.073375 2.034524 4.526346 6.244748 21 H 4.381929 5.532713 6.144820 3.048998 1.764901 22 H 4.873249 6.170617 6.925259 2.363880 2.450394 23 C 6.457797 5.608241 4.289397 8.632948 10.111964 24 C 7.579436 6.568264 5.260805 9.920349 11.435635 25 C 7.882342 6.812298 5.569764 10.341047 11.651092 26 C 8.415149 7.239835 6.090942 10.992620 12.332527 27 P 9.276466 8.117718 7.102804 11.867149 12.956789 28 H 5.072288 4.032607 2.782165 7.555711 8.956471 29 H 5.063200 4.025116 2.770953 7.444686 9.235005 30 H 6.703253 5.960776 4.678218 8.687249 10.281691 31 H 6.693220 5.959233 4.679000 8.753537 9.997825 32 H 7.565237 6.475860 5.213886 9.964003 11.653170 33 H 8.513007 7.557224 6.239742 10.756558 12.257014 34 H 7.915499 6.942997 5.725116 10.286002 11.391569 35 H 8.627527 7.394223 6.276466 11.238679 12.743158 36 O 10.664650 9.473074 8.465108 13.280230 14.402636 37 O 8.490379 7.313314 6.482531 11.110836 12.150135 38 O 9.352714 8.329114 7.308032 11.805532 12.643277 39 H 10.250459 9.243294 8.195422 12.672436 13.472336 40 H 9.098990 7.946416 7.210045 11.693361 12.618192 16 17 18 19 20 16 H 0.000000 17 C 7.507175 0.000000 18 H 6.581941 2.119232 0.000000 19 H 4.102932 6.602125 4.778326 0.000000 20 H 4.902939 4.683388 5.197322 6.365202 0.000000 21 H 1.768315 8.031464 6.676897 3.096190 6.256978 22 H 3.553672 8.978246 7.587723 3.424882 6.823343 23 C 8.708643 1.525478 2.516912 7.295143 6.207543 24 C 9.962043 2.539985 4.033426 8.807738 6.978827 25 C 10.060423 3.144881 4.754015 9.395372 7.119212 26 C 10.694161 4.006953 5.850210 10.408720 7.358298 27 P 11.244311 5.388357 7.110566 11.411950 8.139257 28 H 7.393257 1.085803 2.832158 7.032201 4.461696 29 H 7.849278 1.085678 2.831143 7.032936 4.441994 30 H 9.005030 2.149369 2.523378 7.141144 6.624336 31 H 8.580187 2.148940 2.469077 7.086889 6.640346 32 H 10.203892 2.733358 4.473626 9.168525 6.770590 33 H 10.825372 3.463650 4.613668 9.364381 8.013200 34 H 9.784863 3.397993 4.649170 9.121950 7.333656 35 H 11.136381 4.292911 6.277360 10.857062 7.418356 36 O 12.687306 6.680256 8.444367 12.839622 9.433206 37 O 10.416364 5.386129 7.162898 11.112022 7.181265 38 O 10.930685 5.558700 6.908703 11.005935 8.498206 39 H 11.770030 6.305792 7.577054 11.710611 9.436318 40 H 10.871303 6.289341 8.014218 11.809859 7.748466 21 22 23 24 25 21 H 0.000000 22 H 2.864056 0.000000 23 C 9.027615 10.010041 0.000000 24 C 10.411687 11.430223 1.533439 0.000000 25 C 10.625511 11.951656 2.534405 1.506784 0.000000 26 C 11.428237 12.760857 3.695026 2.509839 1.322979 27 P 12.061962 13.679100 5.206099 4.187478 2.754543 28 H 8.071099 9.273075 2.160244 2.764414 2.810197 29 H 8.482791 9.149055 2.153835 2.792016 3.564434 30 H 9.192476 9.917383 1.087682 2.155896 3.453400 31 H 8.772279 9.991268 1.089514 2.155288 2.711517 32 H 10.763357 11.585468 2.164211 1.086806 2.134457 33 H 11.155712 12.141461 2.152318 1.088916 2.118205 34 H 10.261417 11.793662 2.750660 2.204582 1.076712 35 H 11.938539 13.081265 4.069461 2.766783 2.097873 36 O 13.523243 15.117485 6.367708 5.151264 3.843195 37 O 11.416634 13.056661 5.645945 4.891844 3.562325 38 O 11.596094 13.448817 5.247189 4.511027 3.021752 39 H 12.369024 14.256265 5.818501 4.993513 3.562352 40 H 11.924698 13.661465 6.573457 5.826207 4.460484 26 27 28 29 30 26 C 0.000000 27 P 1.793915 0.000000 28 H 3.489182 4.627723 0.000000 29 H 4.191172 5.693137 1.742817 0.000000 30 H 4.581300 6.181215 3.052906 2.486164 0.000000 31 H 3.999814 5.263980 2.520014 3.048473 1.746064 32 H 2.644758 4.435209 3.009645 2.544265 2.551719 33 H 3.072574 4.659576 3.793659 3.719902 2.398655 34 H 2.071182 2.888523 2.969176 4.080523 3.724732 35 H 1.076264 2.449459 3.896975 4.202073 4.815502 36 O 2.760586 1.462222 5.994515 6.888474 7.259695 37 O 2.644163 1.587316 4.445967 5.613754 6.675294 38 O 2.729849 1.601096 4.783351 6.136924 6.256414 39 H 3.289028 2.132105 5.606876 6.895579 6.768001 40 H 3.521264 2.149124 5.315584 6.526041 7.612538 31 32 33 34 35 31 H 0.000000 32 H 3.055332 0.000000 33 H 2.537404 1.741005 0.000000 34 H 2.487629 3.067710 2.646749 0.000000 35 H 4.605400 2.465826 3.301180 3.042333 0.000000 36 O 6.468219 5.287609 5.420353 4.072217 3.041066 37 O 5.774049 4.996122 5.617755 3.700452 3.080137 38 O 4.970863 5.091526 4.883983 2.553055 3.691308 39 H 5.482851 5.614361 5.179919 3.072395 4.194921 40 H 6.649449 5.937652 6.516708 4.512553 3.916707 36 37 38 39 40 36 O 0.000000 37 O 2.577459 0.000000 38 O 2.538595 2.499863 0.000000 39 H 2.546555 3.264738 0.953196 0.000000 40 H 2.738454 0.953618 2.854159 3.483774 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.041225 -0.795132 0.114493 2 6 0 -6.144487 -1.870919 1.186897 3 8 0 -7.057257 0.155547 0.231734 4 7 0 -0.451142 1.345630 -0.122688 5 6 0 -1.427298 0.487130 -0.457074 6 6 0 -2.724834 0.584839 0.043951 7 7 0 -3.333991 1.467887 0.919955 8 6 0 -4.542803 1.051312 0.999425 9 7 0 -4.802934 -0.053341 0.223057 10 6 0 -3.627712 -0.363601 -0.395903 11 7 0 -3.374982 -1.357840 -1.232857 12 6 0 -2.112194 -1.354944 -1.629076 13 7 0 -1.149326 -0.507730 -1.307142 14 1 0 -6.039717 -1.249004 -0.868670 15 1 0 -7.070641 -2.430689 1.074412 16 1 0 -5.318008 -2.567417 1.100663 17 6 0 0.904187 1.262653 -0.623439 18 1 0 -0.693512 2.078143 0.505047 19 1 0 -5.313439 1.507033 1.583245 20 1 0 -1.846281 -2.120867 -2.332486 21 1 0 -6.129902 -1.420524 2.174163 22 1 0 -7.898513 -0.285122 0.228479 23 6 0 1.739883 2.402759 -0.049982 24 6 0 3.202352 2.337963 -0.506516 25 6 0 3.960849 1.192806 0.112915 26 6 0 4.820283 0.419361 -0.530068 27 15 0 5.767558 -0.880983 0.263597 28 1 0 1.337275 0.302890 -0.358377 29 1 0 0.898969 1.314935 -1.707845 30 1 0 1.308381 3.355641 -0.348099 31 1 0 1.699701 2.368927 1.038265 32 1 0 3.254696 2.268828 -1.589857 33 1 0 3.702700 3.266231 -0.235022 34 1 0 3.785659 1.019107 1.160983 35 1 0 5.030172 0.557746 -1.576558 36 8 0 7.206248 -0.862781 0.002960 37 8 0 5.010321 -2.197102 -0.199000 38 8 0 5.444597 -0.802614 1.829823 39 1 0 6.203056 -0.486936 2.313217 40 1 0 5.489371 -2.996197 0.004334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6549741 0.0731742 0.0698980 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1869.4884696692 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.37D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999931 0.011541 -0.000925 0.001752 Ang= 1.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39828083 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001855511 0.000961407 0.001524269 2 6 0.000988745 -0.000052307 -0.000010594 3 8 0.003949392 -0.001565937 0.000335881 4 7 0.001088088 -0.002057425 0.001873106 5 6 0.002391525 0.006413230 -0.008597714 6 6 0.002202770 -0.006289327 0.005389011 7 7 0.001104229 0.001967642 -0.001477857 8 6 -0.000411227 -0.000061949 -0.001846779 9 7 0.001413566 0.000717688 -0.000998412 10 6 -0.007912243 0.001977085 0.002929108 11 7 0.001346223 0.007102220 -0.006493262 12 6 0.001214869 -0.012087106 0.004365671 13 7 -0.003227277 0.000105238 0.004032581 14 1 -0.000626310 -0.000176493 0.000446581 15 1 -0.000634804 0.000404046 -0.000201281 16 1 -0.000168209 -0.000666937 0.000301524 17 6 0.000563228 0.000992489 -0.000993269 18 1 0.000376474 -0.000375339 0.000223673 19 1 0.000586095 -0.000238532 0.000043270 20 1 0.000686565 0.002670504 -0.000058625 21 1 0.000243544 -0.000066877 -0.000694188 22 1 -0.002507048 0.000606824 -0.000454530 23 6 0.000230035 0.000133007 0.000856854 24 6 -0.000579626 -0.000120690 -0.001042048 25 6 -0.000575894 -0.000326016 -0.002701496 26 6 0.003353392 0.006598926 0.004677970 27 15 -0.007920148 0.001221942 -0.006804844 28 1 -0.000493361 -0.001326904 0.000132842 29 1 -0.000077088 0.000368622 0.000703873 30 1 0.000651590 0.000659132 -0.000849506 31 1 -0.000292868 -0.000347036 -0.000832340 32 1 -0.000546965 0.000119295 0.000724438 33 1 0.000905560 0.000044211 0.001558000 34 1 -0.000860111 0.000341056 0.000792305 35 1 0.000470895 -0.000806398 -0.000535552 36 8 0.003413555 -0.004776655 0.004063016 37 8 0.002252690 0.001669344 0.001254229 38 8 -0.001664585 -0.000558942 -0.000500638 39 1 0.002164622 -0.001353312 -0.000384110 40 1 -0.001244377 -0.001819725 -0.000751155 ------------------------------------------------------------------- Cartesian Forces: Max 0.012087106 RMS 0.002755129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008022862 RMS 0.001334175 Search for a local minimum. Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.44D-03 DEPred=-1.35D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 2.4541D+00 2.1480D+00 Trust test= 1.07D+00 RLast= 7.16D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00233 0.00255 0.00302 0.01304 Eigenvalues --- 0.01328 0.01341 0.01532 0.01693 0.01718 Eigenvalues --- 0.01850 0.01865 0.01896 0.02067 0.02120 Eigenvalues --- 0.02193 0.02306 0.02467 0.02553 0.02753 Eigenvalues --- 0.03063 0.03291 0.03470 0.03512 0.03686 Eigenvalues --- 0.04015 0.04112 0.04485 0.04753 0.05121 Eigenvalues --- 0.05343 0.05481 0.05588 0.05626 0.05866 Eigenvalues --- 0.08206 0.08485 0.09240 0.09500 0.10803 Eigenvalues --- 0.12123 0.12517 0.12652 0.12909 0.14625 Eigenvalues --- 0.15839 0.15976 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16068 0.16108 0.16281 Eigenvalues --- 0.16594 0.18206 0.19946 0.20520 0.21572 Eigenvalues --- 0.21840 0.21869 0.21929 0.22009 0.22133 Eigenvalues --- 0.22388 0.23747 0.24468 0.24897 0.24954 Eigenvalues --- 0.25375 0.26031 0.27316 0.28159 0.28469 Eigenvalues --- 0.28957 0.32381 0.33673 0.33733 0.33754 Eigenvalues --- 0.33784 0.33798 0.33818 0.33841 0.33854 Eigenvalues --- 0.33901 0.34640 0.37971 0.38447 0.38475 Eigenvalues --- 0.38487 0.39801 0.39979 0.40645 0.41421 Eigenvalues --- 0.41437 0.42983 0.44707 0.45704 0.47767 Eigenvalues --- 0.48443 0.48885 0.49677 0.49692 0.51805 Eigenvalues --- 0.52854 0.57892 0.59857 0.61254 0.62455 Eigenvalues --- 0.67742 0.69685 0.72092 0.74420 RFO step: Lambda=-1.83711270D-03 EMin= 1.38663714D-03 Quartic linear search produced a step of 0.40525. Iteration 1 RMS(Cart)= 0.11028805 RMS(Int)= 0.00836678 Iteration 2 RMS(Cart)= 0.01168288 RMS(Int)= 0.00023475 Iteration 3 RMS(Cart)= 0.00011908 RMS(Int)= 0.00022237 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87712 -0.00034 0.00005 -0.00081 -0.00076 2.87637 R2 2.63876 0.00033 -0.00079 -0.00028 -0.00106 2.63770 R3 2.73547 0.00007 -0.00141 -0.00139 -0.00280 2.73267 R4 2.04633 -0.00067 -0.00012 -0.00098 -0.00110 2.04523 R5 2.05603 -0.00078 -0.00034 -0.00164 -0.00198 2.05405 R6 2.04895 -0.00075 -0.00026 -0.00134 -0.00160 2.04735 R7 2.05082 -0.00072 -0.00002 -0.00120 -0.00122 2.04960 R8 1.79465 -0.00244 -0.00077 -0.00329 -0.00406 1.79059 R9 2.53654 -0.00184 -0.00046 -0.00331 -0.00377 2.53277 R10 2.73492 0.00098 0.00000 0.00157 0.00157 2.73649 R11 1.87965 0.00003 -0.00007 0.00011 0.00004 1.87969 R12 2.63491 0.00346 -0.00080 0.00864 0.00769 2.64260 R13 2.52802 -0.00544 0.00182 -0.00697 -0.00512 2.52290 R14 2.61727 -0.00264 0.00090 -0.00383 -0.00294 2.61433 R15 2.61042 -0.00421 0.00076 -0.00682 -0.00623 2.60419 R16 2.42083 -0.00024 -0.00065 0.00012 -0.00052 2.42031 R17 2.59841 -0.00103 0.00039 -0.00075 -0.00034 2.59807 R18 2.01981 0.00008 0.00019 0.00028 0.00048 2.02028 R19 2.57760 -0.00075 -0.00004 -0.00060 -0.00063 2.57697 R20 2.50193 0.00359 -0.00056 0.00723 0.00664 2.50857 R21 2.50104 -0.00802 0.00184 -0.00921 -0.00721 2.49383 R22 2.49882 0.00129 -0.00181 0.00238 0.00074 2.49956 R23 2.02839 0.00124 0.00020 0.00208 0.00229 2.03067 R24 2.88274 0.00033 0.00066 0.00071 0.00137 2.88411 R25 2.05187 -0.00135 -0.00065 -0.00320 -0.00385 2.04802 R26 2.05163 -0.00079 -0.00010 -0.00122 -0.00132 2.05032 R27 2.89778 0.00021 0.00133 0.00127 0.00260 2.90038 R28 2.05542 -0.00085 -0.00039 -0.00129 -0.00168 2.05374 R29 2.05888 -0.00087 -0.00040 -0.00214 -0.00254 2.05634 R30 2.84741 -0.00024 -0.00215 -0.00400 -0.00615 2.84126 R31 2.05377 -0.00081 -0.00038 -0.00159 -0.00197 2.05179 R32 2.05775 -0.00076 0.00020 -0.00125 -0.00105 2.05671 R33 2.50007 -0.00035 0.00026 0.00012 0.00038 2.50045 R34 2.03469 0.00078 0.00004 0.00123 0.00127 2.03596 R35 3.39001 -0.00681 -0.00108 -0.01553 -0.01661 3.37340 R36 2.03384 0.00068 -0.00041 0.00098 0.00058 2.03442 R37 2.76320 -0.00709 -0.00006 -0.00615 -0.00622 2.75698 R38 2.99959 0.00095 -0.00046 0.00181 0.00135 3.00094 R39 3.02563 -0.00121 -0.00097 -0.00163 -0.00260 3.02303 R40 1.80208 -0.00219 -0.00029 -0.00273 -0.00302 1.79905 R41 1.80128 -0.00252 0.00011 -0.00250 -0.00239 1.79889 A1 1.95257 -0.00026 0.00065 0.00107 0.00172 1.95429 A2 1.94688 0.00044 -0.00017 0.00308 0.00291 1.94979 A3 1.92138 0.00002 0.00133 -0.00140 -0.00007 1.92131 A4 1.84134 0.00067 -0.00333 0.00209 -0.00125 1.84009 A5 1.94185 -0.00033 0.00062 -0.00333 -0.00271 1.93914 A6 1.85635 -0.00053 0.00073 -0.00148 -0.00075 1.85559 A7 1.92671 -0.00000 -0.00070 -0.00100 -0.00170 1.92501 A8 1.92429 0.00006 -0.00015 0.00004 -0.00012 1.92417 A9 1.92476 -0.00015 0.00026 -0.00032 -0.00006 1.92469 A10 1.88614 -0.00002 0.00006 0.00033 0.00038 1.88652 A11 1.89549 0.00011 0.00045 0.00111 0.00156 1.89704 A12 1.90573 0.00002 0.00010 -0.00011 -0.00001 1.90572 A13 1.90535 0.00173 -0.00125 0.00492 0.00367 1.90902 A14 2.16299 0.00042 0.00024 0.00053 0.00076 2.16375 A15 2.03871 -0.00075 -0.00043 -0.00337 -0.00381 2.03490 A16 2.08148 0.00033 0.00020 0.00284 0.00304 2.08452 A17 2.14410 -0.00288 0.00051 -0.00922 -0.00869 2.13541 A18 2.07468 0.00282 -0.00043 0.00756 0.00714 2.08182 A19 2.06440 0.00005 -0.00008 0.00166 0.00155 2.06595 A20 2.32025 0.00023 0.00053 0.00114 0.00179 2.32205 A21 2.03275 -0.00146 0.00026 -0.00237 -0.00232 2.03043 A22 1.93016 0.00123 -0.00079 0.00128 0.00054 1.93071 A23 1.82031 -0.00076 0.00112 0.00016 0.00122 1.82153 A24 1.98748 0.00007 -0.00103 -0.00123 -0.00231 1.98518 A25 2.18412 0.00060 0.00113 0.00407 0.00518 2.18930 A26 2.11127 -0.00066 -0.00017 -0.00248 -0.00266 2.10861 A27 2.23428 -0.00008 -0.00032 -0.00120 -0.00152 2.23276 A28 2.19746 0.00115 -0.00083 0.00261 0.00178 2.19924 A29 1.85038 -0.00106 0.00097 -0.00123 -0.00029 1.85009 A30 1.83639 0.00053 -0.00029 0.00119 0.00089 1.83728 A31 2.20449 0.00050 -0.00016 0.00055 0.00033 2.20482 A32 2.24227 -0.00102 0.00046 -0.00174 -0.00123 2.24104 A33 1.94953 -0.00075 -0.00008 -0.00148 -0.00120 1.94833 A34 2.24373 0.00154 0.00019 0.00445 0.00328 2.24701 A35 2.01640 0.00047 -0.00027 0.00731 0.00509 2.02148 A36 2.02232 -0.00189 -0.00018 -0.00722 -0.00933 2.01299 A37 2.07131 0.00015 -0.00016 -0.00209 -0.00184 2.06947 A38 1.91783 -0.00025 -0.00002 -0.00324 -0.00326 1.91457 A39 1.91744 -0.00015 0.00016 -0.00159 -0.00143 1.91601 A40 1.91594 0.00007 0.00009 -0.00029 -0.00021 1.91573 A41 1.92874 0.00042 -0.00042 0.00425 0.00383 1.93257 A42 1.91997 -0.00003 -0.00035 -0.00070 -0.00106 1.91891 A43 1.86326 -0.00005 0.00057 0.00170 0.00227 1.86553 A44 1.95948 0.00224 -0.00017 0.00954 0.00935 1.96883 A45 1.91175 -0.00070 -0.00011 -0.00523 -0.00531 1.90644 A46 1.90929 -0.00050 0.00045 0.00226 0.00265 1.91194 A47 1.91110 -0.00117 -0.00114 -0.01173 -0.01285 1.89825 A48 1.90841 -0.00048 0.00066 0.00253 0.00313 1.91154 A49 1.86120 0.00052 0.00034 0.00229 0.00264 1.86384 A50 1.97123 0.00192 -0.00048 0.00603 0.00551 1.97673 A51 1.92345 -0.00068 0.00131 -0.00058 0.00069 1.92415 A52 1.90496 -0.00093 -0.00111 -0.00878 -0.00990 1.89505 A53 1.91473 -0.00039 0.00174 0.00388 0.00560 1.92033 A54 1.89028 -0.00065 -0.00264 -0.00678 -0.00943 1.88085 A55 1.85524 0.00065 0.00121 0.00603 0.00727 1.86251 A56 2.17916 0.00042 0.00137 0.00152 0.00289 2.18206 A57 2.02735 -0.00051 -0.00121 -0.00367 -0.00488 2.02247 A58 2.07655 0.00010 -0.00017 0.00217 0.00200 2.07855 A59 2.15530 0.00128 -0.00262 0.00452 0.00188 2.15718 A60 2.12243 -0.00105 0.00179 -0.00553 -0.00375 2.11868 A61 2.00469 -0.00023 0.00090 0.00129 0.00218 2.00687 A62 2.01714 0.00169 0.00279 0.00952 0.01229 2.02942 A63 1.79279 -0.00008 0.00056 -0.00082 -0.00020 1.79258 A64 1.86585 -0.00219 -0.00363 -0.01138 -0.01500 1.85085 A65 2.01280 -0.00040 -0.00203 -0.00630 -0.00832 2.00448 A66 1.95220 0.00092 -0.00416 0.00009 -0.00404 1.94816 A67 1.80230 -0.00035 0.00710 0.00823 0.01536 1.81766 A68 1.97469 -0.00005 -0.00219 -0.00145 -0.00364 1.97105 A69 1.93028 0.00019 -0.00820 -0.00126 -0.00946 1.92082 D1 1.10556 -0.00053 0.00269 -0.00534 -0.00265 1.10290 D2 -3.09491 -0.00052 0.00221 -0.00554 -0.00333 -3.09824 D3 -0.98908 -0.00056 0.00241 -0.00587 -0.00346 -0.99254 D4 -3.11962 0.00044 -0.00121 0.00006 -0.00115 -3.12077 D5 -1.03690 0.00044 -0.00169 -0.00015 -0.00183 -1.03873 D6 1.06893 0.00040 -0.00149 -0.00047 -0.00196 1.06697 D7 -1.06307 0.00006 0.00044 -0.00077 -0.00032 -1.06340 D8 1.01965 0.00007 -0.00003 -0.00097 -0.00100 1.01864 D9 3.12548 0.00003 0.00017 -0.00130 -0.00113 3.12435 D10 -0.95282 0.00043 0.01111 0.01275 0.02386 -0.92896 D11 -3.07288 -0.00039 0.01309 0.00704 0.02013 -3.05275 D12 1.20433 0.00002 0.01378 0.00924 0.02302 1.22735 D13 -1.51152 -0.00032 -0.00641 -0.01717 -0.02359 -1.53511 D14 1.57339 -0.00016 -0.01194 -0.01240 -0.02434 1.54905 D15 0.61223 0.00004 -0.00785 -0.01278 -0.02063 0.59161 D16 -2.58605 0.00020 -0.01337 -0.00801 -0.02137 -2.60742 D17 2.67639 -0.00026 -0.00839 -0.01628 -0.02468 2.65171 D18 -0.52189 -0.00010 -0.01392 -0.01151 -0.02543 -0.54732 D19 3.13645 0.00002 -0.00034 0.00225 0.00194 3.13839 D20 -0.00476 0.00002 -0.00063 -0.00139 -0.00204 -0.00681 D21 -0.00952 -0.00002 -0.00025 0.00027 0.00005 -0.00947 D22 3.13246 -0.00002 -0.00054 -0.00337 -0.00393 3.12852 D23 3.13111 -0.00018 0.00393 -0.00162 0.00230 3.13342 D24 -1.02649 0.00008 0.00349 0.00054 0.00403 -1.02245 D25 1.01739 -0.00003 0.00433 0.00150 0.00582 1.02321 D26 -0.00600 -0.00014 0.00384 0.00043 0.00426 -0.00174 D27 2.11958 0.00012 0.00340 0.00259 0.00599 2.12557 D28 -2.11972 0.00002 0.00424 0.00354 0.00778 -2.11194 D29 -0.00140 -0.00005 -0.00019 0.00047 0.00027 -0.00113 D30 3.13367 0.00027 -0.00241 0.01126 0.00882 -3.14069 D31 3.13982 -0.00005 0.00010 0.00409 0.00422 -3.13915 D32 -0.00830 0.00028 -0.00213 0.01488 0.01277 0.00447 D33 3.13615 0.00040 -0.00184 0.01149 0.00957 -3.13746 D34 -0.00508 0.00040 -0.00211 0.00802 0.00575 0.00067 D35 -3.14083 -0.00003 0.00115 -0.00100 0.00013 -3.14070 D36 0.00700 -0.00033 0.00327 -0.01131 -0.00805 -0.00105 D37 -3.13760 -0.00013 0.00048 -0.00522 -0.00471 3.14087 D38 0.01229 -0.00018 0.00072 -0.00467 -0.00390 0.00839 D39 -0.00111 0.00013 -0.00126 0.00322 0.00197 0.00086 D40 -3.13440 0.00007 -0.00102 0.00377 0.00278 -3.13162 D41 -0.01048 0.00042 -0.00413 0.01545 0.01132 0.00085 D42 -3.12531 0.00008 -0.00038 0.00028 -0.00014 -3.12544 D43 3.10397 -0.00017 -0.00120 -0.00984 -0.01104 3.09292 D44 0.01014 -0.00036 0.00348 -0.01397 -0.01048 -0.00034 D45 -0.06315 0.00018 -0.00476 0.00473 -0.00004 -0.06319 D46 3.12621 -0.00001 -0.00007 0.00061 0.00053 3.12673 D47 -3.10000 -0.00002 0.00340 0.00180 0.00520 -3.09480 D48 0.03304 0.00004 0.00315 0.00125 0.00438 0.03742 D49 -0.00487 0.00012 -0.00114 0.00568 0.00454 -0.00033 D50 3.12818 0.00018 -0.00140 0.00513 0.00371 3.13189 D51 -0.00166 -0.00057 0.00466 -0.02692 -0.02227 -0.02393 D52 -3.13302 -0.00064 0.00497 -0.02626 -0.02128 3.12889 D53 -0.01456 0.00137 -0.00993 0.05543 0.04553 0.03097 D54 -3.11276 -0.00195 0.01384 -0.07757 -0.06403 3.10639 D55 0.01838 -0.00133 0.00908 -0.04825 -0.03914 -0.02076 D56 3.11646 0.00204 -0.01476 0.08544 0.07028 -3.09645 D57 3.10570 0.00044 0.00645 0.02786 0.03431 3.14002 D58 -1.05043 -0.00003 0.00481 0.01567 0.02048 -1.02996 D59 0.98379 -0.00009 0.00541 0.01673 0.02213 1.00592 D60 0.98687 0.00052 0.00653 0.02922 0.03576 1.02263 D61 3.11392 0.00005 0.00490 0.01702 0.02193 3.13585 D62 -1.13504 -0.00002 0.00550 0.01809 0.02358 -1.11146 D63 -1.06619 0.00035 0.00631 0.02497 0.03130 -1.03489 D64 1.06087 -0.00012 0.00468 0.01278 0.01746 1.07832 D65 3.09509 -0.00019 0.00528 0.01385 0.01911 3.11420 D66 -1.22927 -0.00026 0.00122 0.00576 0.00697 -1.22230 D67 0.91907 0.00010 0.00411 0.01468 0.01879 0.93785 D68 2.95028 -0.00005 0.00568 0.01653 0.02219 2.97246 D69 2.92650 -0.00005 0.00227 0.01425 0.01653 2.94302 D70 -1.20835 0.00031 0.00516 0.02318 0.02834 -1.18001 D71 0.82285 0.00016 0.00672 0.02502 0.03174 0.85460 D72 0.89315 0.00027 0.00214 0.01672 0.01887 0.91202 D73 3.04148 0.00062 0.00503 0.02565 0.03069 3.07217 D74 -1.21049 0.00048 0.00659 0.02749 0.03409 -1.17641 D75 2.41768 -0.00032 -0.09407 -0.10242 -0.19649 2.22119 D76 -0.74069 -0.00037 -0.09495 -0.10091 -0.19584 -0.93653 D77 0.26452 -0.00051 -0.09672 -0.10882 -0.20556 0.05895 D78 -2.89386 -0.00056 -0.09759 -0.10730 -0.20491 -3.09877 D79 -1.75350 -0.00070 -0.09764 -0.11433 -0.21195 -1.96545 D80 1.37131 -0.00076 -0.09851 -0.11281 -0.21130 1.16000 D81 3.08419 0.00002 0.00281 0.01195 0.01475 3.09894 D82 -0.01317 -0.00023 0.00071 0.00374 0.00447 -0.00870 D83 -0.04019 0.00009 0.00371 0.01044 0.01414 -0.02604 D84 -3.13755 -0.00016 0.00162 0.00224 0.00386 -3.13368 D85 -2.26334 0.00006 -0.01865 -0.01244 -0.03107 -2.29441 D86 1.81283 -0.00044 -0.01825 -0.00982 -0.02808 1.78476 D87 -0.07783 0.00071 -0.02505 -0.01468 -0.03976 -0.11759 D88 0.83673 0.00027 -0.01665 -0.00491 -0.02152 0.81521 D89 -1.37027 -0.00023 -0.01625 -0.00228 -0.01853 -1.38881 D90 3.02225 0.00093 -0.02306 -0.00715 -0.03022 2.99203 D91 2.94953 0.00101 -0.02940 -0.02844 -0.05786 2.89167 D92 0.73974 -0.00083 -0.03210 -0.03597 -0.06807 0.67167 D93 -1.39514 -0.00150 -0.03078 -0.03827 -0.06904 -1.46418 D94 -1.91494 -0.00104 -0.08062 -0.07289 -0.15361 -2.06855 D95 0.30937 0.00015 -0.08267 -0.06905 -0.15165 0.15771 D96 2.48429 -0.00005 -0.08283 -0.07130 -0.15409 2.33020 Item Value Threshold Converged? Maximum Force 0.008023 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.554594 0.001800 NO RMS Displacement 0.113210 0.001200 NO Predicted change in Energy=-1.252122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.755479 -4.115082 1.986951 2 6 0 7.619306 -3.355083 2.983454 3 8 0 6.313565 -5.334634 2.502405 4 7 0 2.532822 -0.484143 -0.200489 5 6 0 3.757610 -1.028325 -0.189234 6 6 0 4.138612 -1.994385 0.747301 7 7 0 3.477039 -2.602377 1.799244 8 6 0 4.342091 -3.404796 2.297424 9 7 0 5.555239 -3.381844 1.650954 10 6 0 5.428363 -2.469079 0.645781 11 7 0 6.337489 -2.091468 -0.244779 12 6 0 5.854366 -1.193257 -1.082248 13 7 0 4.651421 -0.643670 -1.103304 14 1 0 7.295044 -4.256575 1.059481 15 1 0 8.523741 -3.916412 3.203407 16 1 0 7.910316 -2.395881 2.572324 17 6 0 2.102352 0.520377 -1.150540 18 1 0 1.895326 -0.808038 0.490956 19 1 0 4.175742 -4.058666 3.126718 20 1 0 6.545649 -0.814865 -1.812784 21 1 0 7.075196 -3.196324 3.908173 22 1 0 7.057137 -5.831693 2.815239 23 6 0 0.650250 0.900594 -0.874620 24 6 0 0.120091 1.966669 -1.843164 25 6 0 0.731643 3.322921 -1.625928 26 6 0 1.307635 4.055490 -2.565277 27 15 0 1.966519 5.689567 -2.278324 28 1 0 2.746078 1.389568 -1.082191 29 1 0 2.198690 0.135462 -2.160363 30 1 0 0.026638 0.014162 -0.955044 31 1 0 0.555958 1.259509 0.148317 32 1 0 0.272760 1.650172 -2.870490 33 1 0 -0.954860 2.060479 -1.700996 34 1 0 0.670229 3.711261 -0.622845 35 1 0 1.382692 3.706845 -3.581059 36 8 0 1.575583 6.720563 -3.233678 37 8 0 3.529486 5.424555 -2.184836 38 8 0 1.546188 6.079853 -0.784970 39 1 0 0.990096 6.852418 -0.793716 40 1 0 4.045419 6.222134 -2.248252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522108 0.000000 3 O 1.395810 2.419709 0.000000 4 N 5.983264 6.652226 6.717657 0.000000 5 C 4.821936 5.512934 5.685254 1.340286 0.000000 6 C 3.589162 4.355125 4.355235 2.399520 1.398403 7 N 3.615478 4.373476 4.000693 3.062253 2.551549 8 C 2.534825 3.348618 2.766405 4.247734 3.488940 9 N 1.446066 2.456958 2.261286 4.578157 3.486662 10 C 2.503857 3.324146 3.527327 3.611135 2.358906 11 N 3.041439 3.696115 4.250378 4.130490 2.790902 12 C 4.332327 4.931373 5.496508 3.508988 2.284965 13 N 5.101710 5.732512 6.145649 2.308459 1.335059 14 H 1.082290 2.149303 2.051229 6.204637 4.949174 15 H 2.155455 1.086956 2.718021 7.697928 6.524345 16 H 2.152199 1.083412 3.345261 6.345130 5.171207 17 C 7.278937 7.908595 8.084520 1.448088 2.462207 18 H 6.065940 6.742694 6.637532 0.994689 1.994814 19 H 2.820867 3.517625 2.566739 5.152350 4.511467 20 H 5.037207 5.532571 6.253241 4.337239 3.233364 21 H 2.153469 1.084604 2.669950 6.698522 5.700469 22 H 1.929717 2.545177 0.947540 7.626292 6.556377 23 C 8.403536 9.031238 9.074993 2.432288 3.721044 24 C 9.781915 10.385351 10.514377 3.811316 4.993698 25 C 10.230512 10.643403 11.097487 4.446330 5.491257 26 C 10.824049 11.204562 11.786228 5.263229 6.123164 27 P 11.715710 11.893107 12.778309 6.538562 7.259641 28 H 7.469679 7.923985 8.413749 2.081746 2.768894 29 H 7.485430 8.247777 8.282243 2.082465 2.769473 30 H 8.425159 9.193051 8.949247 2.664324 3.948848 31 H 8.408380 8.900749 9.065014 2.658943 3.949519 32 H 9.942763 10.643917 10.683952 4.097815 5.148559 33 H 10.544564 11.170886 11.188667 4.570618 5.833824 34 H 10.251485 10.546482 11.110474 4.609669 5.673060 35 H 11.002369 11.482987 11.961203 5.505945 6.290194 36 O 13.095705 13.292778 14.166117 7.875552 8.606692 37 O 10.900253 10.978155 12.061570 6.312185 6.758264 38 O 11.779515 11.836461 12.799423 6.663415 7.468031 39 H 12.698733 12.743881 13.701385 7.520442 8.374404 40 H 11.495190 11.483313 12.699295 7.173243 7.542648 6 7 8 9 10 6 C 0.000000 7 N 1.383444 0.000000 8 C 2.105599 1.280772 0.000000 9 N 2.179097 2.224517 1.374838 0.000000 10 C 1.378078 2.270663 2.187116 1.363675 0.000000 11 N 2.414272 3.552637 3.488444 2.422971 1.327478 12 C 2.633035 3.992531 4.312780 3.514226 2.189814 13 N 2.347795 3.693303 4.391407 3.987533 2.644817 14 H 3.895898 4.226201 3.313300 2.035169 2.617400 15 H 5.381079 5.400701 4.309148 3.392327 4.268208 16 H 4.209236 4.504913 3.718294 2.714302 3.142773 17 C 3.751290 4.510275 5.684353 5.915921 4.819332 18 H 2.550580 2.726368 3.999142 4.622233 3.907093 19 H 3.150279 2.090730 1.069086 2.130488 3.201702 20 H 3.706633 5.065403 5.334531 4.423547 3.166906 21 H 4.478761 4.212729 3.179282 2.727586 3.726144 22 H 5.245864 4.927253 3.678237 3.100486 4.320489 23 C 4.814582 5.235560 6.498303 6.984033 6.041248 24 C 6.208781 6.738874 7.988892 8.387866 7.351766 25 C 6.746361 7.374154 8.584300 8.885882 7.795325 26 C 7.455776 8.251215 9.407958 9.546344 8.358307 27 P 8.539058 9.362936 10.454103 10.517064 9.332645 28 H 4.091128 4.977207 6.079061 6.174774 5.006965 29 H 4.093172 4.980806 6.082719 6.177702 5.008878 30 H 4.882680 5.132022 6.394605 6.992104 6.156928 31 H 4.876680 5.115900 6.380377 6.985190 6.155498 32 H 6.427754 7.082231 8.295752 8.583078 7.477475 33 H 6.955539 7.323635 8.597342 9.123368 8.171278 34 H 6.816258 7.321661 8.523427 8.907616 7.902269 35 H 7.670320 8.552206 9.689688 9.748518 8.507389 36 O 9.918045 10.763969 11.864635 11.906129 10.693158 37 O 8.000571 8.961433 9.935212 9.816803 8.598115 38 O 8.617531 9.262152 10.357452 10.560773 9.497503 39 H 9.515976 10.114419 11.225037 11.469833 10.424043 40 H 8.746039 9.725084 10.650303 10.474719 9.264186 11 12 13 14 15 11 N 0.000000 12 C 1.319676 0.000000 13 N 2.382438 1.322712 0.000000 14 H 2.702904 4.005805 4.971867 0.000000 15 H 4.472149 5.736548 6.652328 2.494359 0.000000 16 H 3.240760 4.362240 5.215447 2.475770 1.756864 17 C 5.057521 4.125387 2.802675 7.393747 8.937348 18 H 4.682020 4.277542 3.188219 6.432151 7.807385 19 H 4.462063 5.361319 5.457248 3.747356 4.351002 20 H 2.032655 1.074586 2.029968 4.544982 6.220500 21 H 4.360267 5.514255 6.124184 3.047542 1.764513 22 H 4.885784 6.176743 6.932390 2.370714 2.443339 23 C 6.457075 5.613390 4.294929 8.630783 10.090873 24 C 7.594692 6.591361 5.281497 9.931468 11.432405 25 C 7.915092 6.850820 5.601038 10.379710 11.681062 26 C 8.274614 7.100809 5.949821 10.866386 12.202505 27 P 9.153425 7.994950 6.978485 11.766896 12.857736 28 H 5.071203 4.041341 2.786545 7.560342 8.938746 29 H 5.075267 4.036309 2.782141 7.458565 9.230059 30 H 6.690665 5.952853 4.673686 8.667596 10.244164 31 H 6.694002 5.966865 4.686305 8.756293 9.980446 32 H 7.594417 6.514386 5.249507 9.982324 11.660094 33 H 8.516900 7.572002 6.253002 10.751107 12.231937 34 H 8.119879 7.151267 5.919979 10.497847 11.597382 35 H 8.324734 7.088788 5.979200 10.950185 12.455425 36 O 10.452805 9.250144 8.260217 13.101182 14.242830 37 O 8.254654 7.100437 6.265126 10.882522 11.883999 38 O 9.487827 8.458540 7.412798 11.970509 12.826485 39 H 10.434991 9.406235 8.348202 12.907223 13.736830 40 H 8.853443 7.721390 6.986945 11.458817 12.351764 16 17 18 19 20 16 H 0.000000 17 C 7.489775 0.000000 18 H 6.559988 2.121805 0.000000 19 H 4.125439 6.600115 4.765933 0.000000 20 H 4.857068 4.686611 5.189678 6.366897 0.000000 21 H 1.767096 8.008347 6.649235 3.124282 6.219415 22 H 3.548482 8.979203 7.568598 3.397510 6.844617 23 C 8.686584 1.526204 2.516831 7.282449 6.211174 24 C 9.960723 2.549676 4.037150 8.800721 7.001832 25 C 10.092738 3.155802 4.785413 9.430656 7.138546 26 C 10.564589 3.889741 5.774067 10.318158 7.191897 27 P 11.145940 5.292530 7.063488 11.363239 7.968236 28 H 7.372548 1.083766 2.833380 7.031508 4.453092 29 H 7.837647 1.084981 2.830498 7.032259 4.463180 30 H 8.966773 2.145475 2.501785 7.103786 6.627255 31 H 8.562959 2.150507 2.487179 7.089195 6.635159 32 H 10.214061 2.753557 4.469322 9.153721 6.822337 33 H 10.803322 3.467198 4.599631 9.331336 8.033538 34 H 9.996257 3.537115 4.813053 9.312336 7.511479 35 H 10.849759 4.071721 6.101497 10.634780 7.087226 36 O 12.527891 6.561955 8.405651 12.783084 9.138006 37 O 10.147979 5.211281 6.976788 10.888606 6.940175 38 O 11.118077 5.599173 7.013767 11.180583 8.578353 39 H 12.031239 6.438880 7.820001 12.023722 9.523124 40 H 10.604035 6.122950 7.845347 11.601816 7.480650 21 22 23 24 25 21 H 0.000000 22 H 2.853068 0.000000 23 C 8.996654 9.999347 0.000000 24 C 10.397493 11.429688 1.534817 0.000000 25 C 10.647417 11.980934 2.537471 1.503531 0.000000 26 C 11.303058 12.639743 3.639210 2.508961 1.323179 27 P 11.972067 13.586692 5.161126 4.178353 2.748009 28 H 8.042102 9.269401 2.162100 2.794268 2.844547 29 H 8.468072 9.163408 2.153191 2.788281 3.549330 30 H 9.145506 9.890246 1.086794 2.147038 3.448913 31 H 8.745937 9.983132 1.088169 2.157789 2.726991 32 H 10.756948 11.590237 2.165148 1.085761 2.134853 33 H 11.116589 12.119193 2.145835 1.088361 2.108006 34 H 10.453155 11.986700 2.821993 2.198961 1.077384 35 H 11.668202 12.809982 3.966904 2.764535 2.096139 36 O 13.401359 14.973174 6.347711 5.162508 3.852411 37 O 11.136264 12.812033 5.520226 4.868028 3.543610 38 O 11.774676 13.609445 5.256945 4.480157 2.995225 39 H 12.653593 14.516205 5.962068 5.072356 3.635482 40 H 11.652831 13.416561 6.460095 5.803557 4.446778 26 27 28 29 30 26 C 0.000000 27 P 1.785127 0.000000 28 H 3.372804 4.530832 0.000000 29 H 4.040366 5.560207 1.742088 0.000000 30 H 4.534991 6.142022 3.050125 2.487030 0.000000 31 H 3.968139 5.244396 2.515490 3.048287 1.745988 32 H 2.636224 4.419977 3.063206 2.551046 2.531015 33 H 3.137824 4.694470 3.811821 3.723115 2.388973 34 H 2.073120 2.886984 3.148080 4.181686 3.767374 35 H 1.076568 2.443187 3.670549 3.929250 4.729772 36 O 2.760646 1.458933 5.866725 6.701031 7.250325 37 O 2.637365 1.588029 4.255664 5.454001 6.561607 38 O 2.706372 1.599721 4.850449 6.136225 6.255443 39 H 3.325968 2.123602 5.745383 6.960311 6.907678 40 H 3.505753 2.146242 5.138256 6.361266 7.507456 31 32 33 34 35 31 H 0.000000 32 H 3.057126 0.000000 33 H 2.518747 1.744454 0.000000 34 H 2.572710 3.075383 2.555075 0.000000 35 H 4.536649 2.442695 3.421886 3.042803 0.000000 36 O 6.503894 5.247677 5.519840 4.085586 3.039799 37 O 5.624330 5.032132 5.626764 3.681106 3.083617 38 O 5.008722 5.058961 4.821796 2.530576 3.670969 39 H 5.688280 5.647205 5.250590 3.162021 4.221142 40 H 6.522846 5.960115 6.528526 4.509804 3.897841 36 37 38 39 40 36 O 0.000000 37 O 2.568548 0.000000 38 O 2.531313 2.514460 0.000000 39 H 2.512687 3.228391 0.951930 0.000000 40 H 2.705473 0.952018 2.899585 3.442083 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.017525 -0.791537 0.115909 2 6 0 -6.119276 -1.834512 1.219839 3 8 0 -7.037070 0.158147 0.199077 4 7 0 -0.432731 1.340877 -0.133752 5 6 0 -1.397911 0.467722 -0.453741 6 6 0 -2.707149 0.592154 0.021594 7 7 0 -3.328653 1.512222 0.846896 8 6 0 -4.540017 1.103371 0.923147 9 7 0 -4.784552 -0.040791 0.201154 10 6 0 -3.599647 -0.376093 -0.384664 11 7 0 -3.332452 -1.411700 -1.170998 12 6 0 -2.073948 -1.409030 -1.568121 13 7 0 -1.109720 -0.558489 -1.257620 14 1 0 -6.013031 -1.274672 -0.852549 15 1 0 -7.043260 -2.398503 1.121649 16 1 0 -5.291703 -2.530743 1.155287 17 6 0 0.934030 1.243899 -0.602280 18 1 0 -0.694104 2.096308 0.458206 19 1 0 -5.322549 1.582415 1.471879 20 1 0 -1.775189 -2.238601 -2.182360 21 1 0 -6.106537 -1.354795 2.192504 22 1 0 -7.875500 -0.282365 0.227646 23 6 0 1.750656 2.409536 -0.051180 24 6 0 3.216852 2.375205 -0.503676 25 6 0 4.005449 1.258662 0.122465 26 6 0 4.723800 0.369624 -0.544158 27 15 0 5.696968 -0.903748 0.242064 28 1 0 1.361077 0.296729 -0.293982 29 1 0 0.951996 1.259550 -1.687000 30 1 0 1.305454 3.345159 -0.379091 31 1 0 1.705387 2.403907 1.036033 32 1 0 3.274622 2.309801 -1.585925 33 1 0 3.689004 3.314251 -0.221196 34 1 0 3.978302 1.209616 1.198390 35 1 0 4.782916 0.388676 -1.618933 36 8 0 7.071201 -1.048014 -0.226076 37 8 0 4.791725 -2.196097 0.062604 38 8 0 5.637734 -0.599847 1.811537 39 1 0 6.512936 -0.427454 2.143913 40 1 0 5.261816 -3.005407 0.236875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6543215 0.0742537 0.0706377 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.9445761160 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.40D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015773 -0.000865 0.001272 Ang= 1.82 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39916909 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091432 0.000020623 0.000692167 2 6 0.000267970 -0.000174784 -0.000274835 3 8 0.001715178 -0.000774351 0.000225481 4 7 0.000246765 -0.000790370 0.001225660 5 6 0.001680984 0.002404589 -0.006122921 6 6 0.001841602 -0.003576156 0.003431963 7 7 -0.001128346 0.001185441 -0.001677294 8 6 0.001374426 0.001120098 -0.000616337 9 7 0.000378567 0.000684761 -0.000798982 10 6 -0.004627470 0.001045057 0.001190293 11 7 -0.000759434 0.001978636 -0.006075780 12 6 0.006752953 0.000632310 0.009546697 13 7 -0.005365115 -0.001686931 0.002006402 14 1 -0.000001248 -0.000113693 0.000121405 15 1 0.000011664 0.000117046 0.000055931 16 1 -0.000005091 -0.000166103 0.000071326 17 6 -0.000621850 0.000570950 -0.000245799 18 1 0.000025220 0.000013896 0.000131073 19 1 0.000095429 0.000076545 -0.000248005 20 1 -0.000693069 -0.002023471 -0.002429205 21 1 0.000061550 -0.000034996 -0.000231432 22 1 -0.000465915 -0.000432851 0.000122754 23 6 0.000577909 0.000008996 -0.000305613 24 6 -0.001133193 0.000097641 -0.000053220 25 6 0.000148560 0.000060705 -0.001613448 26 6 0.001155006 0.002958473 0.002908826 27 15 -0.004899970 -0.000243786 -0.004347516 28 1 -0.000063093 -0.000284711 0.000043793 29 1 0.000129863 0.000081214 0.000215845 30 1 0.000183390 -0.000017976 -0.000176472 31 1 -0.000160391 -0.000008331 -0.000115153 32 1 -0.000097555 -0.000080330 0.000285705 33 1 0.000316203 -0.000459670 0.000365586 34 1 -0.000239511 0.000105930 0.000188867 35 1 0.000572669 -0.000728523 -0.000229353 36 8 0.001381301 -0.000802638 0.001357751 37 8 0.001595980 0.000526910 0.001331879 38 8 0.000577410 0.000153180 0.000138924 39 1 0.000330071 -0.000913042 0.000622291 40 1 -0.000067987 -0.000530288 -0.000719256 ------------------------------------------------------------------- Cartesian Forces: Max 0.009546697 RMS 0.001873434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654739 RMS 0.000857719 Search for a local minimum. Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -8.88D-04 DEPred=-1.25D-03 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 3.6124D+00 1.8322D+00 Trust test= 7.09D-01 RLast= 6.11D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00234 0.00254 0.00302 0.01304 Eigenvalues --- 0.01327 0.01340 0.01531 0.01696 0.01714 Eigenvalues --- 0.01850 0.01893 0.01901 0.02067 0.02128 Eigenvalues --- 0.02194 0.02308 0.02469 0.02557 0.02763 Eigenvalues --- 0.03061 0.03262 0.03371 0.03525 0.03975 Eigenvalues --- 0.04081 0.04505 0.04747 0.05106 0.05332 Eigenvalues --- 0.05448 0.05531 0.05592 0.05637 0.06689 Eigenvalues --- 0.08280 0.08509 0.09205 0.09482 0.10807 Eigenvalues --- 0.12147 0.12499 0.12654 0.12944 0.14566 Eigenvalues --- 0.15047 0.15881 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16048 0.16085 0.16282 Eigenvalues --- 0.16604 0.18228 0.19059 0.20013 0.21064 Eigenvalues --- 0.21807 0.21891 0.21935 0.22009 0.22153 Eigenvalues --- 0.22343 0.23769 0.24154 0.24891 0.24955 Eigenvalues --- 0.25094 0.25991 0.26873 0.28128 0.28434 Eigenvalues --- 0.28948 0.32409 0.33627 0.33715 0.33742 Eigenvalues --- 0.33757 0.33786 0.33808 0.33820 0.33850 Eigenvalues --- 0.33897 0.34050 0.36005 0.38234 0.38457 Eigenvalues --- 0.38479 0.38490 0.39930 0.40546 0.41328 Eigenvalues --- 0.41426 0.42695 0.43652 0.44804 0.47764 Eigenvalues --- 0.48360 0.48884 0.49630 0.49691 0.51837 Eigenvalues --- 0.52913 0.57864 0.59867 0.60604 0.62304 Eigenvalues --- 0.67727 0.68187 0.70133 0.72597 RFO step: Lambda=-1.02086960D-03 EMin= 1.99041460D-03 Quartic linear search produced a step of -0.11461. Iteration 1 RMS(Cart)= 0.03773352 RMS(Int)= 0.00026083 Iteration 2 RMS(Cart)= 0.00070119 RMS(Int)= 0.00008509 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87637 -0.00019 0.00009 -0.00093 -0.00084 2.87553 R2 2.63770 0.00079 0.00012 0.00169 0.00181 2.63951 R3 2.73267 0.00138 0.00032 0.00208 0.00240 2.73507 R4 2.04523 -0.00009 0.00013 -0.00077 -0.00064 2.04459 R5 2.05405 -0.00004 0.00023 -0.00098 -0.00076 2.05329 R6 2.04735 -0.00018 0.00018 -0.00111 -0.00092 2.04643 R7 2.04960 -0.00023 0.00014 -0.00131 -0.00117 2.04844 R8 1.79059 -0.00010 0.00047 -0.00214 -0.00167 1.78892 R9 2.53277 -0.00008 0.00043 -0.00238 -0.00195 2.53082 R10 2.73649 0.00066 -0.00018 0.00227 0.00209 2.73858 R11 1.87969 0.00007 -0.00000 0.00023 0.00022 1.87991 R12 2.64260 0.00164 -0.00088 0.00975 0.00881 2.65141 R13 2.52290 -0.00411 0.00059 -0.01070 -0.01010 2.51280 R14 2.61433 -0.00198 0.00034 -0.00652 -0.00619 2.60814 R15 2.60419 -0.00201 0.00071 -0.00848 -0.00783 2.59636 R16 2.42031 0.00064 0.00006 0.00126 0.00132 2.42162 R17 2.59807 -0.00063 0.00004 -0.00141 -0.00137 2.59670 R18 2.02028 -0.00025 -0.00005 -0.00042 -0.00048 2.01980 R19 2.57697 -0.00056 0.00007 -0.00121 -0.00113 2.57584 R20 2.50857 0.00168 -0.00076 0.00837 0.00760 2.51617 R21 2.49383 -0.00565 0.00083 -0.01392 -0.01304 2.48079 R22 2.49956 0.00303 -0.00009 0.00726 0.00725 2.50681 R23 2.03067 0.00049 -0.00026 0.00202 0.00175 2.03243 R24 2.88411 -0.00026 -0.00016 -0.00081 -0.00097 2.88314 R25 2.04802 -0.00026 0.00044 -0.00246 -0.00201 2.04601 R26 2.05032 -0.00022 0.00015 -0.00119 -0.00104 2.04928 R27 2.90038 0.00008 -0.00030 0.00045 0.00015 2.90053 R28 2.05374 -0.00008 0.00019 -0.00070 -0.00051 2.05324 R29 2.05634 -0.00010 0.00029 -0.00150 -0.00121 2.05513 R30 2.84126 0.00070 0.00070 -0.00089 -0.00019 2.84108 R31 2.05179 -0.00026 0.00023 -0.00151 -0.00129 2.05051 R32 2.05671 -0.00030 0.00012 -0.00151 -0.00139 2.05531 R33 2.50045 -0.00024 -0.00004 -0.00036 -0.00040 2.50005 R34 2.03596 0.00023 -0.00015 0.00135 0.00120 2.03716 R35 3.37340 -0.00232 0.00190 -0.01570 -0.01379 3.35961 R36 2.03442 0.00049 -0.00007 0.00175 0.00169 2.03611 R37 2.75698 -0.00183 0.00071 -0.00645 -0.00574 2.75124 R38 3.00094 0.00154 -0.00015 0.00349 0.00333 3.00427 R39 3.02303 0.00029 0.00030 -0.00051 -0.00021 3.02283 R40 1.79905 -0.00043 0.00035 -0.00255 -0.00220 1.79685 R41 1.79889 -0.00094 0.00027 -0.00324 -0.00296 1.79592 A1 1.95429 -0.00044 -0.00020 0.00020 -0.00005 1.95425 A2 1.94979 -0.00012 -0.00033 0.00347 0.00311 1.95290 A3 1.92131 0.00002 0.00001 -0.00490 -0.00490 1.91641 A4 1.84009 0.00106 0.00014 0.01059 0.01072 1.85081 A5 1.93914 -0.00023 0.00031 -0.00596 -0.00565 1.93349 A6 1.85559 -0.00025 0.00009 -0.00299 -0.00289 1.85271 A7 1.92501 0.00019 0.00020 0.00058 0.00078 1.92579 A8 1.92417 0.00001 0.00001 0.00019 0.00020 1.92437 A9 1.92469 -0.00012 0.00001 -0.00110 -0.00109 1.92360 A10 1.88652 -0.00009 -0.00004 -0.00010 -0.00014 1.88638 A11 1.89704 -0.00002 -0.00018 0.00069 0.00051 1.89756 A12 1.90572 0.00002 0.00000 -0.00024 -0.00024 1.90547 A13 1.90902 0.00115 -0.00042 0.00910 0.00868 1.91770 A14 2.16375 0.00022 -0.00009 0.00056 0.00048 2.16423 A15 2.03490 -0.00016 0.00044 -0.00258 -0.00214 2.03276 A16 2.08452 -0.00006 -0.00035 0.00200 0.00165 2.08617 A17 2.13541 -0.00123 0.00100 -0.01087 -0.00988 2.12554 A18 2.08182 0.00160 -0.00082 0.01020 0.00938 2.09119 A19 2.06595 -0.00037 -0.00018 0.00069 0.00049 2.06644 A20 2.32205 -0.00049 -0.00021 -0.00079 -0.00094 2.32111 A21 2.03043 -0.00060 0.00027 -0.00297 -0.00278 2.02765 A22 1.93071 0.00109 -0.00006 0.00375 0.00372 1.93442 A23 1.82153 -0.00118 -0.00014 -0.00345 -0.00361 1.81792 A24 1.98518 0.00075 0.00026 0.00201 0.00226 1.98744 A25 2.18930 -0.00029 -0.00059 0.00122 0.00063 2.18993 A26 2.10861 -0.00046 0.00031 -0.00326 -0.00295 2.10566 A27 2.23276 0.00048 0.00017 0.00046 0.00064 2.23340 A28 2.19924 0.00066 -0.00020 0.00381 0.00360 2.20284 A29 1.85009 -0.00114 0.00003 -0.00409 -0.00407 1.84602 A30 1.83728 0.00048 -0.00010 0.00178 0.00167 1.83895 A31 2.20482 0.00057 -0.00004 0.00230 0.00223 2.20706 A32 2.24104 -0.00105 0.00014 -0.00402 -0.00386 2.23718 A33 1.94833 -0.00053 0.00014 -0.00236 -0.00209 1.94624 A34 2.24701 0.00051 -0.00038 0.00378 0.00292 2.24993 A35 2.02148 0.00000 -0.00058 0.00641 0.00511 2.02660 A36 2.01299 -0.00026 0.00107 -0.00676 -0.00640 2.00659 A37 2.06947 0.00046 0.00021 -0.00083 -0.00045 2.06901 A38 1.91457 -0.00002 0.00037 -0.00283 -0.00245 1.91212 A39 1.91601 -0.00003 0.00016 -0.00129 -0.00112 1.91489 A40 1.91573 -0.00010 0.00002 -0.00120 -0.00118 1.91455 A41 1.93257 0.00009 -0.00044 0.00410 0.00366 1.93623 A42 1.91891 0.00009 0.00012 0.00023 0.00035 1.91926 A43 1.86553 -0.00004 -0.00026 0.00106 0.00080 1.86632 A44 1.96883 0.00088 -0.00107 0.00984 0.00877 1.97760 A45 1.90644 -0.00030 0.00061 -0.00455 -0.00392 1.90252 A46 1.91194 -0.00022 -0.00030 0.00081 0.00049 1.91243 A47 1.89825 -0.00031 0.00147 -0.00934 -0.00786 1.89039 A48 1.91154 -0.00026 -0.00036 0.00073 0.00035 1.91189 A49 1.86384 0.00017 -0.00030 0.00202 0.00171 1.86555 A50 1.97673 0.00027 -0.00063 0.00441 0.00379 1.98052 A51 1.92415 -0.00020 -0.00008 -0.00306 -0.00314 1.92100 A52 1.89505 -0.00046 0.00113 -0.00847 -0.00734 1.88771 A53 1.92033 -0.00010 -0.00064 0.00152 0.00089 1.92122 A54 1.88085 0.00035 0.00108 0.00055 0.00164 1.88249 A55 1.86251 0.00014 -0.00083 0.00505 0.00420 1.86672 A56 2.18206 0.00031 -0.00033 0.00152 0.00119 2.18324 A57 2.02247 -0.00024 0.00056 -0.00315 -0.00259 2.01988 A58 2.07855 -0.00007 -0.00023 0.00167 0.00144 2.07998 A59 2.15718 0.00141 -0.00022 0.00891 0.00869 2.16587 A60 2.11868 -0.00102 0.00043 -0.00857 -0.00815 2.11053 A61 2.00687 -0.00038 -0.00025 -0.00011 -0.00037 2.00650 A62 2.02942 0.00116 -0.00141 0.01219 0.01079 2.04021 A63 1.79258 -0.00005 0.00002 -0.00248 -0.00248 1.79010 A64 1.85085 -0.00081 0.00172 -0.01039 -0.00868 1.84217 A65 2.00448 -0.00054 0.00095 -0.00730 -0.00633 1.99815 A66 1.94816 0.00090 0.00046 0.00669 0.00715 1.95531 A67 1.81766 -0.00096 -0.00176 -0.00088 -0.00266 1.81500 A68 1.97105 0.00029 0.00042 0.00055 0.00097 1.97202 A69 1.92082 0.00114 0.00108 0.00778 0.00887 1.92968 D1 1.10290 -0.00053 0.00030 -0.01215 -0.01184 1.09106 D2 -3.09824 -0.00052 0.00038 -0.01179 -0.01140 -3.10964 D3 -0.99254 -0.00055 0.00040 -0.01268 -0.01228 -1.00481 D4 -3.12077 0.00044 0.00013 0.00373 0.00386 -3.11692 D5 -1.03873 0.00045 0.00021 0.00409 0.00430 -1.03443 D6 1.06697 0.00042 0.00022 0.00320 0.00342 1.07039 D7 -1.06340 0.00007 0.00004 -0.00098 -0.00095 -1.06435 D8 1.01864 0.00008 0.00011 -0.00062 -0.00051 1.01813 D9 3.12435 0.00004 0.00013 -0.00152 -0.00139 3.12296 D10 -0.92896 0.00024 -0.00273 0.00993 0.00720 -0.92176 D11 -3.05275 -0.00005 -0.00231 -0.00125 -0.00357 -3.05633 D12 1.22735 -0.00023 -0.00264 -0.00072 -0.00334 1.22401 D13 -1.53511 -0.00013 0.00270 -0.01773 -0.01505 -1.55015 D14 1.54905 -0.00019 0.00279 -0.01331 -0.01053 1.53852 D15 0.59161 -0.00006 0.00236 -0.00871 -0.00633 0.58527 D16 -2.60742 -0.00012 0.00245 -0.00430 -0.00182 -2.60924 D17 2.65171 0.00007 0.00283 -0.01185 -0.00903 2.64268 D18 -0.54732 0.00000 0.00291 -0.00743 -0.00451 -0.55183 D19 3.13839 -0.00004 -0.00022 -0.00060 -0.00084 3.13755 D20 -0.00681 0.00019 0.00023 0.00771 0.00796 0.00116 D21 -0.00947 -0.00006 -0.00001 -0.00286 -0.00289 -0.01235 D22 3.12852 0.00018 0.00045 0.00545 0.00592 3.13444 D23 3.13342 -0.00005 -0.00026 -0.00429 -0.00456 3.12886 D24 -1.02245 0.00004 -0.00046 -0.00185 -0.00231 -1.02477 D25 1.02321 -0.00009 -0.00067 -0.00203 -0.00270 1.02052 D26 -0.00174 -0.00003 -0.00049 -0.00196 -0.00244 -0.00418 D27 2.12557 0.00005 -0.00069 0.00049 -0.00020 2.12538 D28 -2.11194 -0.00007 -0.00089 0.00031 -0.00058 -2.11253 D29 -0.00113 0.00006 -0.00003 -0.00012 -0.00017 -0.00129 D30 -3.14069 -0.00022 -0.00101 -0.00043 -0.00145 3.14104 D31 -3.13915 -0.00018 -0.00048 -0.00837 -0.00887 3.13517 D32 0.00447 -0.00045 -0.00146 -0.00869 -0.01016 -0.00569 D33 -3.13746 -0.00068 -0.00110 -0.00837 -0.00945 3.13627 D34 0.00067 -0.00045 -0.00066 -0.00042 -0.00096 -0.00029 D35 -3.14070 -0.00014 -0.00001 -0.00494 -0.00494 3.13754 D36 -0.00105 0.00012 0.00092 -0.00464 -0.00371 -0.00476 D37 3.14087 0.00033 0.00054 0.00682 0.00737 -3.13495 D38 0.00839 0.00018 0.00045 0.00019 0.00060 0.00899 D39 0.00086 0.00012 -0.00023 0.00658 0.00637 0.00723 D40 -3.13162 -0.00003 -0.00032 -0.00005 -0.00040 -3.13202 D41 0.00085 -0.00033 -0.00130 0.00083 -0.00048 0.00036 D42 -3.12544 0.00010 0.00002 0.00289 0.00290 -3.12254 D43 3.09292 0.00040 0.00127 0.00712 0.00838 3.10131 D44 -0.00034 0.00042 0.00120 0.00322 0.00442 0.00408 D45 -0.06319 -0.00001 0.00000 0.00521 0.00521 -0.05798 D46 3.12673 0.00000 -0.00006 0.00130 0.00124 3.12798 D47 -3.09480 -0.00028 -0.00060 -0.00943 -0.01003 -3.10483 D48 0.03742 -0.00011 -0.00050 -0.00257 -0.00306 0.03436 D49 -0.00033 -0.00030 -0.00052 -0.00574 -0.00626 -0.00659 D50 3.13189 -0.00013 -0.00043 0.00113 0.00072 3.13261 D51 -0.02393 0.00091 0.00255 0.01616 0.01875 -0.00518 D52 3.12889 0.00072 0.00244 0.00796 0.01040 3.13929 D53 0.03097 -0.00204 -0.00522 -0.02779 -0.03302 -0.00205 D54 3.10639 0.00285 0.00734 0.03876 0.04635 -3.13044 D55 -0.02076 0.00186 0.00449 0.02097 0.02546 0.00470 D56 -3.09645 -0.00301 -0.00805 -0.04573 -0.05352 3.13321 D57 3.14002 0.00013 -0.00393 0.02546 0.02153 -3.12164 D58 -1.02996 0.00011 -0.00235 0.01690 0.01455 -1.01540 D59 1.00592 0.00002 -0.00254 0.01719 0.01465 1.02057 D60 1.02263 0.00011 -0.00410 0.02627 0.02218 1.04481 D61 3.13585 0.00010 -0.00251 0.01772 0.01520 -3.13213 D62 -1.11146 0.00001 -0.00270 0.01800 0.01530 -1.09616 D63 -1.03489 0.00005 -0.00359 0.02232 0.01873 -1.01616 D64 1.07832 0.00003 -0.00200 0.01376 0.01176 1.09008 D65 3.11420 -0.00006 -0.00219 0.01405 0.01186 3.12606 D66 -1.22230 0.00018 -0.00080 0.02325 0.02244 -1.19985 D67 0.93785 0.00010 -0.00215 0.02614 0.02397 0.96183 D68 2.97246 -0.00011 -0.00254 0.02559 0.02304 2.99551 D69 2.94302 0.00020 -0.00189 0.02911 0.02722 2.97024 D70 -1.18001 0.00012 -0.00325 0.03200 0.02875 -1.15126 D71 0.85460 -0.00010 -0.00364 0.03145 0.02782 0.88242 D72 0.91202 0.00032 -0.00216 0.03156 0.02940 0.94142 D73 3.07217 0.00024 -0.00352 0.03445 0.03093 3.10310 D74 -1.17641 0.00002 -0.00391 0.03390 0.03000 -1.14641 D75 2.22119 -0.00012 0.02252 -0.05639 -0.03387 2.18733 D76 -0.93653 -0.00010 0.02244 -0.05354 -0.03109 -0.96763 D77 0.05895 0.00001 0.02356 -0.05675 -0.03319 0.02576 D78 -3.09877 0.00004 0.02348 -0.05390 -0.03042 -3.12919 D79 -1.96545 -0.00030 0.02429 -0.06389 -0.03960 -2.00505 D80 1.16000 -0.00027 0.02422 -0.06104 -0.03683 1.12318 D81 3.09894 0.00013 -0.00169 0.01361 0.01191 3.11085 D82 -0.00870 -0.00001 -0.00051 0.00525 0.00475 -0.00395 D83 -0.02604 0.00010 -0.00162 0.01072 0.00909 -0.01696 D84 -3.13368 -0.00004 -0.00044 0.00236 0.00193 -3.13176 D85 -2.29441 -0.00010 0.00356 0.00070 0.00425 -2.29016 D86 1.78476 -0.00011 0.00322 0.00419 0.00741 1.79217 D87 -0.11759 0.00123 0.00456 0.00960 0.01414 -0.10345 D88 0.81521 0.00002 0.00247 0.00840 0.01087 0.82608 D89 -1.38881 0.00000 0.00212 0.01189 0.01403 -1.37477 D90 2.99203 0.00135 0.00346 0.01730 0.02076 3.01279 D91 2.89167 0.00034 0.00663 -0.01781 -0.01118 2.88049 D92 0.67167 -0.00075 0.00780 -0.02681 -0.01901 0.65266 D93 -1.46418 -0.00087 0.00791 -0.03024 -0.02233 -1.48651 D94 -2.06855 -0.00061 0.01760 -0.03295 -0.01532 -2.08387 D95 0.15771 0.00087 0.01738 -0.02054 -0.00316 0.15455 D96 2.33020 0.00011 0.01766 -0.02616 -0.00852 2.32168 Item Value Threshold Converged? Maximum Force 0.005655 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.127977 0.001800 NO RMS Displacement 0.037714 0.001200 NO Predicted change in Energy=-5.480491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.746918 -4.132018 1.978088 2 6 0 7.615190 -3.395576 2.987652 3 8 0 6.306567 -5.363810 2.467728 4 7 0 2.550546 -0.465346 -0.190654 5 6 0 3.778915 -0.998790 -0.178418 6 6 0 4.148661 -1.981403 0.752364 7 7 0 3.472583 -2.604590 1.781647 8 6 0 4.332513 -3.416356 2.275324 9 7 0 5.553360 -3.383961 1.645506 10 6 0 5.437284 -2.449045 0.660400 11 7 0 6.361495 -2.054932 -0.213328 12 6 0 5.895811 -1.133038 -1.023657 13 7 0 4.685181 -0.592111 -1.062407 14 1 0 7.290324 -4.259426 1.051216 15 1 0 8.514644 -3.966934 3.200101 16 1 0 7.914179 -2.432431 2.593089 17 6 0 2.119072 0.554210 -1.125797 18 1 0 1.910503 -0.810441 0.488238 19 1 0 4.156648 -4.087257 3.088569 20 1 0 6.580119 -0.768282 -1.768911 21 1 0 7.070267 -3.247679 3.912970 22 1 0 7.044966 -5.871210 2.773450 23 6 0 0.659732 0.908979 -0.857091 24 6 0 0.104211 1.966029 -1.821427 25 6 0 0.704309 3.330411 -1.624821 26 6 0 1.288132 4.047958 -2.570612 27 15 0 1.949723 5.678800 -2.318971 28 1 0 2.752905 1.427032 -1.032654 29 1 0 2.230654 0.189741 -2.141035 30 1 0 0.054605 0.011271 -0.949177 31 1 0 0.552397 1.258658 0.167077 32 1 0 0.242380 1.642718 -2.847965 33 1 0 -0.967722 2.046080 -1.655659 34 1 0 0.628309 3.736044 -0.628922 35 1 0 1.371385 3.673835 -3.577599 36 8 0 1.571197 6.699480 -3.285698 37 8 0 3.513353 5.407126 -2.225739 38 8 0 1.537797 6.083137 -0.827133 39 1 0 0.992209 6.861282 -0.830771 40 1 0 4.033679 6.197846 -2.315975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521664 0.000000 3 O 1.396770 2.420074 0.000000 4 N 5.979754 6.658716 6.720836 0.000000 5 C 4.824591 5.521376 5.696008 1.339254 0.000000 6 C 3.588661 4.360415 4.363452 2.396180 1.403066 7 N 3.618411 4.386491 4.014408 3.052292 2.552310 8 C 2.535719 3.359138 2.779655 4.238504 3.488832 9 N 1.447335 2.460210 2.272261 4.572383 3.487749 10 C 2.506759 3.324951 3.538070 3.604527 2.357339 11 N 3.043869 3.689898 4.259078 4.129241 2.790408 12 C 4.327671 4.915886 5.500719 3.511481 2.283353 13 N 5.101599 5.731260 6.153036 2.309261 1.329715 14 H 1.081950 2.145125 2.047913 6.196998 4.947095 15 H 2.155325 1.086555 2.713528 7.702519 6.530804 16 H 2.151585 1.082923 3.345611 6.355093 5.180443 17 C 7.280920 7.920138 8.091446 1.449192 2.462604 18 H 6.053382 6.743400 6.631510 0.994807 1.992704 19 H 2.818629 3.528473 2.576273 5.143064 4.511598 20 H 5.038109 5.531631 6.256422 4.338216 3.229481 21 H 2.151831 1.083987 2.673943 6.708874 5.712264 22 H 1.935516 2.549471 0.946654 7.629488 6.566665 23 C 8.396649 9.038232 9.071331 2.430655 3.718801 24 C 9.785093 10.406193 10.516302 3.815175 4.999308 25 C 10.255823 10.689906 11.123116 4.457936 5.503386 26 C 10.835175 11.239758 11.796225 5.256216 6.115248 27 P 11.735840 11.941611 12.799758 6.530027 7.246939 28 H 7.477950 7.941172 8.425955 2.081107 2.768940 29 H 7.486081 8.255371 8.288286 2.082175 2.767957 30 H 8.397783 9.179742 8.924895 2.651837 3.935070 31 H 8.408997 8.916309 9.069759 2.663224 3.952955 32 H 9.947229 10.667575 10.682807 4.102787 5.158597 33 H 10.530369 11.173107 11.172469 4.564177 5.829583 34 H 10.302440 10.618669 11.164193 4.640987 5.705079 35 H 10.986052 11.491918 11.940729 5.476735 6.259716 36 O 13.107893 13.333976 14.179160 7.865948 8.590260 37 O 10.914365 11.022344 12.076578 6.289236 6.730364 38 O 11.804812 11.888368 12.830817 6.656830 7.456348 39 H 12.722382 12.792473 13.732274 7.517821 8.364928 40 H 11.511156 11.532104 12.716985 7.149461 7.511699 6 7 8 9 10 6 C 0.000000 7 N 1.380169 0.000000 8 C 2.100548 1.281469 0.000000 9 N 2.176707 2.226115 1.374114 0.000000 10 C 1.373936 2.267475 2.182703 1.363075 0.000000 11 N 2.415493 3.553571 3.487640 2.423770 1.331499 12 C 2.631826 3.988387 4.305893 3.508326 2.185902 13 N 2.347633 3.689053 4.386478 3.985091 2.642333 14 H 3.892140 4.224591 3.310265 2.033879 2.619919 15 H 5.384753 5.412058 4.318399 3.394971 4.268982 16 H 4.215545 4.518391 3.727924 2.716024 3.141746 17 C 3.751807 4.501471 5.677354 5.914698 4.818774 18 H 2.539737 2.707761 3.981282 4.607893 3.892666 19 H 3.145241 2.091481 1.068833 2.127878 3.196839 20 H 3.706816 5.063129 5.331029 4.422019 3.167426 21 H 4.486499 4.230772 3.194626 2.731478 3.726079 22 H 5.253948 4.941296 3.692132 3.111841 4.331378 23 C 4.808042 5.217301 6.481502 6.974232 6.033582 24 C 6.210007 6.724480 7.976966 8.386611 7.354864 25 C 6.762391 7.381842 8.596154 8.904556 7.811876 26 C 7.455064 8.244415 9.405708 9.549934 8.358586 27 P 8.540909 9.367429 10.464564 10.527911 9.332824 28 H 4.092902 4.969125 6.074232 6.177438 5.009620 29 H 4.094432 4.973742 6.076675 6.176537 5.009362 30 H 4.860790 5.097322 6.359758 6.963927 6.133280 31 H 4.875824 5.104802 6.371008 6.982069 6.152443 32 H 6.430835 7.064498 8.280791 8.582848 7.485865 33 H 6.942374 7.291098 8.566407 9.105358 8.160538 34 H 6.854927 7.355568 8.562278 8.951180 7.940021 35 H 7.644838 8.517932 9.658975 9.725338 8.484210 36 O 9.914988 10.763780 11.869287 11.910086 10.687087 37 O 7.991437 8.958147 9.939036 9.819947 8.587825 38 O 8.622541 9.275005 10.376707 10.576607 9.498257 39 H 9.521689 10.128164 11.244345 11.484818 10.424225 40 H 8.736591 9.725647 10.658434 10.479207 9.251899 11 12 13 14 15 11 N 0.000000 12 C 1.312777 0.000000 13 N 2.381347 1.326547 0.000000 14 H 2.705843 4.003007 4.970249 0.000000 15 H 4.465792 5.720960 6.650052 2.490425 0.000000 16 H 3.229443 4.340862 5.213047 2.470724 1.756053 17 C 5.063436 4.137753 2.811226 7.392722 8.947485 18 H 4.674643 4.274643 3.186065 6.415210 7.805916 19 H 4.460294 5.353737 5.452155 3.741708 4.361083 20 H 2.030543 1.075513 2.030018 4.543742 6.218106 21 H 4.353313 5.497394 6.123321 3.043303 1.764010 22 H 4.894072 6.179712 6.939111 2.371526 2.443001 23 C 6.458274 5.622641 4.301124 8.620835 10.096285 24 C 7.609713 6.616894 5.301460 9.932200 11.452126 25 C 7.937128 6.872806 5.616924 10.399154 11.727423 26 C 8.278954 7.103978 5.945155 10.869985 12.237732 27 P 9.149213 7.978132 6.956006 11.774911 12.907305 28 H 5.081072 4.053627 2.794909 7.567463 8.955932 29 H 5.081187 4.053598 2.792747 7.455590 9.235487 30 H 6.677389 5.952703 4.671094 8.636901 10.228141 31 H 6.698523 5.974121 4.692215 8.753891 9.995169 32 H 7.619547 6.556996 5.284047 9.985611 11.682364 33 H 8.521505 7.590408 6.266364 10.736941 12.233152 34 H 8.159507 7.184035 5.948029 10.541957 11.670115 35 H 8.308928 7.078070 5.958668 10.926866 12.463735 36 O 10.441559 9.228621 8.234514 13.100185 14.284587 37 O 8.236749 7.063629 6.222328 10.883298 11.930031 38 O 9.480137 8.432324 7.383788 11.982837 12.880176 39 H 10.426377 9.380387 8.321344 12.918137 13.787139 40 H 8.828828 7.673297 6.935374 11.458545 12.402777 16 17 18 19 20 16 H 0.000000 17 C 7.505559 0.000000 18 H 6.565468 2.123884 0.000000 19 H 4.135576 6.592103 4.748096 0.000000 20 H 4.855528 4.697183 5.186696 6.362698 0.000000 21 H 1.766042 8.022336 6.655230 3.142245 6.218636 22 H 3.551515 8.986356 7.562823 3.409424 6.847554 23 C 8.700331 1.525692 2.516097 7.263541 6.220579 24 C 9.991497 2.556716 4.038073 8.784793 7.029695 25 C 10.148071 3.155609 4.802768 9.442271 7.165556 26 C 10.609606 3.870946 5.774768 10.316804 7.200279 27 P 11.202461 5.264387 7.070517 11.379275 7.956633 28 H 7.394607 1.082700 2.833556 7.025835 4.473147 29 H 7.847941 1.084434 2.831243 7.025021 4.469243 30 H 8.960593 2.141961 2.487112 7.065980 6.622839 31 H 8.585191 2.149939 2.495749 7.078457 6.647553 32 H 10.250288 2.769960 4.464400 9.132171 6.866164 33 H 10.816519 3.469110 4.586958 9.294336 8.056263 34 H 10.075483 3.548708 4.854132 9.352698 7.550667 35 H 10.870695 4.037626 6.077039 10.603303 7.080583 36 O 12.577176 6.536794 8.411696 12.793339 9.119068 37 O 10.200344 5.167657 6.970864 10.899496 6.910095 38 O 11.174572 5.567415 7.027839 11.208390 8.558849 39 H 12.083443 6.413736 7.838263 12.051780 9.503425 40 H 10.660153 6.077242 7.841401 11.619276 7.437108 21 22 23 24 25 21 H 0.000000 22 H 2.860430 0.000000 23 C 9.007011 9.996149 0.000000 24 C 10.420749 11.432816 1.534895 0.000000 25 C 10.698777 12.009102 2.540616 1.503433 0.000000 26 C 11.344437 12.652669 3.631010 2.509458 1.322968 27 P 12.030756 13.612384 5.152899 4.175900 2.747332 28 H 8.059264 9.282917 2.163463 2.815717 2.858367 29 H 8.478720 9.168690 2.152582 2.789105 3.529875 30 H 9.136779 9.865428 1.086526 2.141112 3.448956 31 H 8.764783 9.989076 1.087528 2.157636 2.743380 32 H 10.781756 11.590279 2.162437 1.085081 2.134893 33 H 11.119478 12.103869 2.139934 1.087624 2.108588 34 H 10.530907 12.043627 2.836432 2.197658 1.078020 35 H 11.683032 12.791920 3.943607 2.757983 2.091954 36 O 13.453868 14.989918 6.344982 5.167368 3.854949 37 O 11.191114 12.832188 5.499970 4.860748 3.544655 38 O 11.838113 13.645494 5.248219 4.471506 2.984712 39 H 12.713653 14.551378 5.961639 5.072814 3.630489 40 H 11.714887 13.439948 6.440805 5.795996 4.447986 26 27 28 29 30 26 C 0.000000 27 P 1.777828 0.000000 28 H 3.373445 4.514116 0.000000 29 H 3.994838 5.499124 1.741306 0.000000 30 H 4.521668 6.130962 3.048306 2.487481 0.000000 31 H 3.976989 5.260286 2.511959 3.047378 1.746366 32 H 2.637367 4.414161 3.105577 2.562054 2.510433 33 H 3.151751 4.706179 3.822881 3.729771 2.384265 34 H 2.074323 2.894253 3.163613 4.174957 3.782279 35 H 1.077461 2.436905 3.665169 3.865355 4.696476 36 O 2.760804 1.455895 5.854173 6.642427 7.245103 37 O 2.630187 1.589792 4.224084 5.373416 6.535120 38 O 2.691469 1.599610 4.816434 6.077706 6.251585 39 H 3.321055 2.128341 5.715932 6.910861 6.914895 40 H 3.496410 2.147624 5.103720 6.275256 7.481636 31 32 33 34 35 31 H 0.000000 32 H 3.055174 0.000000 33 H 2.500632 1.746036 0.000000 34 H 2.603233 3.074916 2.541157 0.000000 35 H 4.530609 2.435663 3.437275 3.041500 0.000000 36 O 6.523967 5.246733 5.545923 4.090164 3.046253 37 O 5.630507 5.025654 5.630422 3.696731 3.069178 38 O 5.023451 5.047692 4.823060 2.524935 3.660259 39 H 5.707760 5.644885 5.263832 3.152820 4.224767 40 H 6.533027 5.950307 6.533543 4.528041 3.879451 36 37 38 39 40 36 O 0.000000 37 O 2.562355 0.000000 38 O 2.534864 2.513148 0.000000 39 H 2.527464 3.227487 0.950363 0.000000 40 H 2.693662 0.950852 2.908477 3.449133 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.029837 -0.766011 0.107669 2 6 0 -6.161528 -1.780164 1.234439 3 8 0 -7.049479 0.188010 0.141466 4 7 0 -0.430297 1.317172 -0.143236 5 6 0 -1.388831 0.431407 -0.443626 6 6 0 -2.705788 0.583343 0.015867 7 7 0 -3.325965 1.537817 0.796397 8 6 0 -4.541904 1.140178 0.870802 9 7 0 -4.787931 -0.027203 0.188978 10 6 0 -3.595877 -0.392784 -0.361778 11 7 0 -3.327209 -1.463125 -1.106814 12 6 0 -2.065705 -1.493280 -1.468868 13 7 0 -1.098423 -0.628797 -1.191807 14 1 0 -6.014008 -1.277342 -0.845697 15 1 0 -7.089397 -2.336748 1.135064 16 1 0 -5.340961 -2.486067 1.201366 17 6 0 0.944626 1.205196 -0.587316 18 1 0 -0.703792 2.094556 0.414003 19 1 0 -5.329135 1.645277 1.388051 20 1 0 -1.769488 -2.324201 -2.084136 21 1 0 -6.159184 -1.276186 2.194141 22 1 0 -7.892243 -0.242405 0.166861 23 6 0 1.746156 2.397070 -0.072805 24 6 0 3.214818 2.379201 -0.518468 25 6 0 4.019927 1.279490 0.116154 26 6 0 4.725343 0.375440 -0.543639 27 15 0 5.704680 -0.887355 0.235410 28 1 0 1.367656 0.273116 -0.234455 29 1 0 0.977561 1.176810 -1.670878 30 1 0 1.290156 3.313725 -0.436600 31 1 0 1.695854 2.428533 1.013103 32 1 0 3.274969 2.308603 -1.599577 33 1 0 3.666007 3.327948 -0.236982 34 1 0 4.013479 1.256893 1.193918 35 1 0 4.759008 0.377374 -1.620572 36 8 0 7.070302 -1.050181 -0.242288 37 8 0 4.792540 -2.179711 0.076495 38 8 0 5.651106 -0.566357 1.801565 39 1 0 6.524116 -0.399973 2.138255 40 1 0 5.263812 -2.989237 0.239868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6639899 0.0741854 0.0704571 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.4806664506 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999950 0.009980 0.000161 0.000127 Ang= 1.14 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39963597 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001841929 -0.001093057 -0.000580816 2 6 -0.000616336 0.000171982 0.000016571 3 8 -0.002064204 0.001380217 -0.000350042 4 7 -0.000518564 0.000048163 -0.000205153 5 6 0.001383761 0.001061586 -0.000139069 6 6 0.000843230 0.000383695 0.000051826 7 7 -0.000746391 -0.000304705 -0.000755232 8 6 0.001202496 -0.000681314 0.000681981 9 7 -0.000857958 -0.000591020 0.001594635 10 6 -0.000027403 -0.000389572 -0.000624170 11 7 -0.000440026 0.000962832 0.000002611 12 6 0.001736324 -0.001918241 -0.001574168 13 7 -0.002595417 0.000138033 0.001166476 14 1 -0.000017691 0.000085575 -0.000303404 15 1 0.000080084 -0.000137875 -0.000007327 16 1 0.000038387 0.000150902 -0.000079776 17 6 -0.000655055 -0.000226142 0.000202369 18 1 -0.000134623 0.000116800 -0.000103338 19 1 -0.000172384 0.000049708 0.000090828 20 1 0.000384139 0.000320178 0.000658729 21 1 -0.000003251 0.000087673 0.000340198 22 1 0.000855957 0.000123419 0.000054744 23 6 0.000288605 -0.000032675 -0.000428459 24 6 -0.000245959 -0.000000846 0.000084094 25 6 -0.000118010 0.000262600 0.000201397 26 6 -0.000327945 -0.001007757 -0.000286827 27 15 -0.000261737 -0.000337731 0.000522083 28 1 0.000199098 0.000411644 0.000036682 29 1 0.000203013 -0.000007738 -0.000203093 30 1 -0.000036785 -0.000236678 0.000296709 31 1 -0.000126727 0.000054132 0.000309063 32 1 -0.000218486 -0.000000965 -0.000236758 33 1 -0.000180291 -0.000146983 -0.000206082 34 1 0.000178757 0.000055706 -0.000251238 35 1 0.000709158 -0.000397025 0.000144717 36 8 -0.000709728 0.001698497 -0.001102560 37 8 0.000225480 -0.000745464 0.001231448 38 8 0.001001577 -0.000258558 0.000339010 39 1 -0.000469484 0.000433067 0.000277892 40 1 0.000372461 0.000517931 -0.000866555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595417 RMS 0.000692575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107396 RMS 0.000391069 Search for a local minimum. Step number 9 out of a maximum of 216 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= -4.67D-04 DEPred=-5.48D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 3.6124D+00 5.2101D-01 Trust test= 8.52D-01 RLast= 1.74D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00234 0.00248 0.00302 0.01303 Eigenvalues --- 0.01327 0.01337 0.01530 0.01691 0.01704 Eigenvalues --- 0.01847 0.01873 0.01905 0.02067 0.02146 Eigenvalues --- 0.02197 0.02309 0.02467 0.02583 0.02759 Eigenvalues --- 0.03076 0.03157 0.03323 0.03442 0.03977 Eigenvalues --- 0.04008 0.04520 0.04741 0.05148 0.05389 Eigenvalues --- 0.05469 0.05595 0.05631 0.05791 0.07444 Eigenvalues --- 0.08361 0.08503 0.09191 0.09498 0.10598 Eigenvalues --- 0.12169 0.12368 0.12623 0.12945 0.14580 Eigenvalues --- 0.15313 0.15921 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16067 0.16102 0.16311 Eigenvalues --- 0.16610 0.18416 0.19560 0.20377 0.21126 Eigenvalues --- 0.21818 0.21885 0.21917 0.22008 0.22152 Eigenvalues --- 0.22308 0.23777 0.24059 0.24891 0.24960 Eigenvalues --- 0.25131 0.25998 0.27371 0.28136 0.28454 Eigenvalues --- 0.28948 0.32387 0.33577 0.33713 0.33743 Eigenvalues --- 0.33765 0.33785 0.33819 0.33825 0.33849 Eigenvalues --- 0.33902 0.34003 0.35297 0.38258 0.38460 Eigenvalues --- 0.38479 0.38496 0.39913 0.40694 0.41283 Eigenvalues --- 0.41449 0.43107 0.43742 0.44723 0.47756 Eigenvalues --- 0.48256 0.48887 0.49632 0.49705 0.51700 Eigenvalues --- 0.52886 0.58039 0.59857 0.60537 0.62304 Eigenvalues --- 0.67542 0.68144 0.70306 0.72487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.97028315D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28332 -0.28332 Iteration 1 RMS(Cart)= 0.02910690 RMS(Int)= 0.00016687 Iteration 2 RMS(Cart)= 0.00029891 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87553 0.00002 -0.00024 0.00024 0.00000 2.87553 R2 2.63951 -0.00105 0.00051 -0.00242 -0.00190 2.63761 R3 2.73507 -0.00051 0.00068 -0.00134 -0.00066 2.73441 R4 2.04459 0.00024 -0.00018 0.00070 0.00052 2.04511 R5 2.05329 0.00014 -0.00021 0.00050 0.00028 2.05357 R6 2.04643 0.00017 -0.00026 0.00059 0.00033 2.04676 R7 2.04844 0.00030 -0.00033 0.00096 0.00063 2.04907 R8 1.78892 0.00062 -0.00047 0.00138 0.00090 1.78982 R9 2.53082 0.00084 -0.00055 0.00201 0.00145 2.53228 R10 2.73858 0.00003 0.00059 -0.00023 0.00036 2.73893 R11 1.87991 -0.00002 0.00006 -0.00009 -0.00003 1.87988 R12 2.65141 0.00042 0.00250 -0.00072 0.00175 2.65317 R13 2.51280 -0.00107 -0.00286 0.00019 -0.00266 2.51013 R14 2.60814 0.00038 -0.00175 0.00168 -0.00008 2.60806 R15 2.59636 -0.00016 -0.00222 0.00094 -0.00131 2.59505 R16 2.42162 0.00078 0.00037 0.00082 0.00119 2.42282 R17 2.59670 -0.00047 -0.00039 -0.00071 -0.00109 2.59561 R18 2.01980 0.00007 -0.00014 0.00019 0.00006 2.01986 R19 2.57584 0.00062 -0.00032 0.00105 0.00073 2.57657 R20 2.51617 0.00013 0.00215 -0.00102 0.00112 2.51729 R21 2.48079 -0.00053 -0.00369 0.00124 -0.00243 2.47836 R22 2.50681 0.00194 0.00205 0.00348 0.00556 2.51237 R23 2.03243 -0.00010 0.00050 -0.00053 -0.00003 2.03239 R24 2.88314 -0.00011 -0.00027 -0.00021 -0.00048 2.88266 R25 2.04601 0.00045 -0.00057 0.00157 0.00100 2.04700 R26 2.04928 0.00021 -0.00029 0.00069 0.00039 2.04967 R27 2.90053 0.00016 0.00004 0.00044 0.00049 2.90102 R28 2.05324 0.00019 -0.00014 0.00055 0.00040 2.05364 R29 2.05513 0.00032 -0.00034 0.00109 0.00074 2.05587 R30 2.84108 0.00047 -0.00005 0.00176 0.00171 2.84279 R31 2.05051 0.00020 -0.00036 0.00070 0.00033 2.05084 R32 2.05531 0.00014 -0.00039 0.00054 0.00015 2.05546 R33 2.50005 0.00000 -0.00011 0.00000 -0.00011 2.49993 R34 2.03716 -0.00022 0.00034 -0.00069 -0.00034 2.03682 R35 3.35961 0.00132 -0.00391 0.00477 0.00086 3.36047 R36 2.03611 0.00006 0.00048 -0.00011 0.00037 2.03648 R37 2.75124 0.00211 -0.00163 0.00378 0.00215 2.75340 R38 3.00427 0.00065 0.00094 0.00030 0.00124 3.00551 R39 3.02283 0.00048 -0.00006 0.00063 0.00057 3.02340 R40 1.79685 0.00072 -0.00062 0.00160 0.00097 1.79782 R41 1.79592 0.00062 -0.00084 0.00146 0.00062 1.79655 A1 1.95425 0.00049 -0.00001 0.00065 0.00060 1.95484 A2 1.95290 0.00002 0.00088 -0.00292 -0.00205 1.95085 A3 1.91641 0.00000 -0.00139 0.00476 0.00336 1.91977 A4 1.85081 -0.00107 0.00304 -0.01053 -0.00750 1.84331 A5 1.93349 0.00026 -0.00160 0.00556 0.00395 1.93744 A6 1.85271 0.00025 -0.00082 0.00217 0.00137 1.85408 A7 1.92579 -0.00016 0.00022 -0.00114 -0.00092 1.92487 A8 1.92437 -0.00005 0.00006 -0.00022 -0.00016 1.92421 A9 1.92360 0.00028 -0.00031 0.00188 0.00157 1.92518 A10 1.88638 0.00006 -0.00004 -0.00007 -0.00011 1.88627 A11 1.89756 -0.00007 0.00015 -0.00053 -0.00039 1.89717 A12 1.90547 -0.00007 -0.00007 0.00004 -0.00003 1.90545 A13 1.91770 -0.00108 0.00246 -0.00713 -0.00467 1.91303 A14 2.16423 -0.00002 0.00014 -0.00013 0.00001 2.16423 A15 2.03276 0.00020 -0.00061 0.00151 0.00090 2.03366 A16 2.08617 -0.00018 0.00047 -0.00139 -0.00092 2.08525 A17 2.12554 0.00028 -0.00280 0.00256 -0.00026 2.12528 A18 2.09119 -0.00017 0.00266 -0.00183 0.00081 2.09200 A19 2.06644 -0.00011 0.00014 -0.00067 -0.00055 2.06590 A20 2.32111 -0.00012 -0.00027 -0.00030 -0.00054 2.32057 A21 2.02765 0.00026 -0.00079 0.00121 0.00040 2.02806 A22 1.93442 -0.00014 0.00105 -0.00091 0.00013 1.93455 A23 1.81792 0.00022 -0.00102 0.00133 0.00027 1.81819 A24 1.98744 -0.00040 0.00064 -0.00154 -0.00093 1.98651 A25 2.18993 0.00001 0.00018 -0.00069 -0.00052 2.18941 A26 2.10566 0.00038 -0.00083 0.00209 0.00125 2.10691 A27 2.23340 -0.00003 0.00018 -0.00007 0.00011 2.23351 A28 2.20284 -0.00032 0.00102 -0.00164 -0.00061 2.20223 A29 1.84602 0.00035 -0.00115 0.00180 0.00063 1.84665 A30 1.83895 -0.00003 0.00047 -0.00060 -0.00015 1.83880 A31 2.20706 -0.00015 0.00063 -0.00063 -0.00001 2.20704 A32 2.23718 0.00018 -0.00109 0.00121 0.00013 2.23731 A33 1.94624 0.00035 -0.00059 0.00158 0.00104 1.94727 A34 2.24993 -0.00058 0.00083 -0.00254 -0.00190 2.24803 A35 2.02660 -0.00002 0.00145 -0.00133 -0.00015 2.02645 A36 2.00659 0.00061 -0.00181 0.00419 0.00211 2.00870 A37 2.06901 0.00024 -0.00013 0.00107 0.00101 2.07003 A38 1.91212 0.00021 -0.00069 0.00176 0.00107 1.91318 A39 1.91489 -0.00001 -0.00032 0.00029 -0.00003 1.91486 A40 1.91455 -0.00013 -0.00033 -0.00012 -0.00045 1.91410 A41 1.93623 -0.00016 0.00104 -0.00195 -0.00092 1.93531 A42 1.91926 0.00009 0.00010 0.00107 0.00117 1.92043 A43 1.86632 -0.00002 0.00023 -0.00111 -0.00089 1.86543 A44 1.97760 -0.00053 0.00248 -0.00364 -0.00115 1.97644 A45 1.90252 0.00014 -0.00111 0.00222 0.00111 1.90363 A46 1.91243 0.00014 0.00014 -0.00078 -0.00065 1.91178 A47 1.89039 0.00034 -0.00223 0.00491 0.00269 1.89308 A48 1.91189 0.00011 0.00010 -0.00079 -0.00070 1.91118 A49 1.86555 -0.00018 0.00048 -0.00174 -0.00126 1.86429 A50 1.98052 -0.00070 0.00107 -0.00338 -0.00231 1.97822 A51 1.92100 0.00026 -0.00089 0.00064 -0.00025 1.92075 A52 1.88771 0.00021 -0.00208 0.00329 0.00121 1.88892 A53 1.92122 0.00012 0.00025 -0.00120 -0.00095 1.92027 A54 1.88249 0.00037 0.00046 0.00357 0.00404 1.88653 A55 1.86672 -0.00025 0.00119 -0.00277 -0.00158 1.86514 A56 2.18324 -0.00001 0.00034 -0.00023 0.00011 2.18335 A57 2.01988 0.00022 -0.00073 0.00180 0.00107 2.02096 A58 2.07998 -0.00020 0.00041 -0.00157 -0.00117 2.07882 A59 2.16587 0.00014 0.00246 -0.00084 0.00162 2.16749 A60 2.11053 -0.00013 -0.00231 0.00086 -0.00146 2.10908 A61 2.00650 -0.00001 -0.00010 -0.00001 -0.00012 2.00639 A62 2.04021 -0.00002 0.00306 -0.00099 0.00206 2.04227 A63 1.79010 -0.00031 -0.00070 -0.00141 -0.00212 1.78799 A64 1.84217 0.00064 -0.00246 0.00443 0.00196 1.84412 A65 1.99815 0.00025 -0.00179 0.00210 0.00031 1.99846 A66 1.95531 -0.00003 0.00202 -0.00002 0.00200 1.95731 A67 1.81500 -0.00058 -0.00075 -0.00442 -0.00518 1.80982 A68 1.97202 -0.00010 0.00027 -0.00075 -0.00048 1.97154 A69 1.92968 0.00052 0.00251 0.00171 0.00422 1.93390 D1 1.09106 0.00058 -0.00335 0.01022 0.00687 1.09793 D2 -3.10964 0.00053 -0.00323 0.00928 0.00605 -3.10359 D3 -1.00481 0.00059 -0.00348 0.01040 0.00693 -0.99789 D4 -3.11692 -0.00042 0.00109 -0.00477 -0.00367 -3.12059 D5 -1.03443 -0.00048 0.00122 -0.00571 -0.00449 -1.03892 D6 1.07039 -0.00042 0.00097 -0.00458 -0.00361 1.06678 D7 -1.06435 -0.00010 -0.00027 -0.00081 -0.00109 -1.06543 D8 1.01813 -0.00016 -0.00014 -0.00175 -0.00190 1.01623 D9 3.12296 -0.00009 -0.00039 -0.00063 -0.00102 3.12193 D10 -0.92176 -0.00030 0.00204 -0.00726 -0.00522 -0.92698 D11 -3.05633 0.00008 -0.00101 0.00288 0.00186 -3.05447 D12 1.22401 0.00024 -0.00095 0.00339 0.00245 1.22646 D13 -1.55015 -0.00001 -0.00426 0.00170 -0.00258 -1.55273 D14 1.53852 0.00008 -0.00298 0.00424 0.00124 1.53976 D15 0.58527 -0.00009 -0.00179 -0.00616 -0.00794 0.57733 D16 -2.60924 -0.00000 -0.00052 -0.00362 -0.00412 -2.61337 D17 2.64268 -0.00018 -0.00256 -0.00381 -0.00637 2.63632 D18 -0.55183 -0.00010 -0.00128 -0.00127 -0.00255 -0.55438 D19 3.13755 0.00013 -0.00024 0.00557 0.00533 -3.14031 D20 0.00116 -0.00014 0.00226 -0.00628 -0.00402 -0.00286 D21 -0.01235 0.00011 -0.00082 0.00467 0.00384 -0.00851 D22 3.13444 -0.00016 0.00168 -0.00718 -0.00550 3.12894 D23 3.12886 0.00005 -0.00129 -0.00020 -0.00149 3.12737 D24 -1.02477 -0.00002 -0.00065 -0.00131 -0.00196 -1.02673 D25 1.02052 -0.00011 -0.00076 -0.00256 -0.00333 1.01719 D26 -0.00418 0.00007 -0.00069 0.00071 0.00002 -0.00416 D27 2.12538 0.00001 -0.00006 -0.00040 -0.00045 2.12493 D28 -2.11253 -0.00009 -0.00016 -0.00165 -0.00181 -2.11434 D29 -0.00129 0.00001 -0.00005 0.00056 0.00051 -0.00078 D30 3.14104 -0.00012 -0.00041 -0.00569 -0.00610 3.13494 D31 3.13517 0.00027 -0.00251 0.01225 0.00973 -3.13829 D32 -0.00569 0.00014 -0.00288 0.00600 0.00312 -0.00257 D33 3.13627 0.00028 -0.00268 0.00830 0.00563 -3.14129 D34 -0.00029 0.00002 -0.00027 -0.00316 -0.00340 -0.00370 D35 3.13754 0.00024 -0.00140 0.00943 0.00803 -3.13761 D36 -0.00476 0.00036 -0.00105 0.01543 0.01438 0.00962 D37 -3.13495 -0.00022 0.00209 -0.00773 -0.00564 -3.14058 D38 0.00899 -0.00003 0.00017 0.00024 0.00040 0.00939 D39 0.00723 -0.00032 0.00180 -0.01262 -0.01081 -0.00359 D40 -3.13202 -0.00013 -0.00011 -0.00465 -0.00477 -3.13680 D41 0.00036 -0.00027 -0.00014 -0.01245 -0.01259 -0.01223 D42 -3.12254 -0.00013 0.00082 -0.00353 -0.00271 -3.12525 D43 3.10131 0.00013 0.00238 0.00714 0.00951 3.11082 D44 0.00408 0.00008 0.00125 0.00509 0.00634 0.01041 D45 -0.05798 -0.00001 0.00148 -0.00134 0.00013 -0.05785 D46 3.12798 -0.00006 0.00035 -0.00339 -0.00305 3.12493 D47 -3.10483 0.00009 -0.00284 0.00276 -0.00008 -3.10492 D48 0.03436 -0.00011 -0.00087 -0.00540 -0.00626 0.02810 D49 -0.00659 0.00015 -0.00177 0.00482 0.00304 -0.00355 D50 3.13261 -0.00005 0.00020 -0.00335 -0.00314 3.12947 D51 -0.00518 -0.00024 0.00531 -0.00861 -0.00329 -0.00847 D52 3.13929 -0.00000 0.00295 0.00117 0.00412 -3.13978 D53 -0.00205 0.00045 -0.00936 0.01250 0.00314 0.00109 D54 -3.13044 -0.00066 0.01313 -0.01929 -0.00609 -3.13653 D55 0.00470 -0.00037 0.00721 -0.00709 0.00013 0.00483 D56 3.13321 0.00073 -0.01516 0.02436 0.00927 -3.14071 D57 -3.12164 -0.00008 0.00610 0.00161 0.00771 -3.11393 D58 -1.01540 0.00009 0.00412 0.00703 0.01115 -1.00425 D59 1.02057 0.00004 0.00415 0.00575 0.00990 1.03048 D60 1.04481 -0.00011 0.00628 0.00135 0.00763 1.05244 D61 -3.13213 0.00007 0.00431 0.00677 0.01107 -3.12106 D62 -1.09616 0.00001 0.00434 0.00549 0.00983 -1.08633 D63 -1.01616 -0.00004 0.00531 0.00325 0.00856 -1.00759 D64 1.09008 0.00013 0.00333 0.00867 0.01200 1.10209 D65 3.12606 0.00007 0.00336 0.00740 0.01076 3.13681 D66 -1.19985 0.00022 0.00636 0.02532 0.03168 -1.16818 D67 0.96183 0.00007 0.00679 0.02176 0.02855 0.99038 D68 2.99551 0.00004 0.00653 0.02068 0.02721 3.02272 D69 2.97024 0.00015 0.00771 0.02142 0.02913 2.99937 D70 -1.15126 0.00000 0.00814 0.01786 0.02601 -1.12526 D71 0.88242 -0.00003 0.00788 0.01678 0.02467 0.90708 D72 0.94142 0.00011 0.00833 0.02118 0.02951 0.97094 D73 3.10310 -0.00003 0.00876 0.01763 0.02639 3.12949 D74 -1.14641 -0.00006 0.00850 0.01655 0.02505 -1.12136 D75 2.18733 -0.00011 -0.00960 0.00297 -0.00662 2.18070 D76 -0.96763 -0.00009 -0.00881 0.00324 -0.00557 -0.97320 D77 0.02576 -0.00004 -0.00940 0.00552 -0.00388 0.02188 D78 -3.12919 -0.00002 -0.00862 0.00579 -0.00283 -3.13202 D79 -2.00505 -0.00002 -0.01122 0.00745 -0.00377 -2.00883 D80 1.12318 0.00000 -0.01043 0.00772 -0.00272 1.12046 D81 3.11085 -0.00006 0.00337 -0.00470 -0.00133 3.10952 D82 -0.00395 -0.00012 0.00135 -0.00499 -0.00364 -0.00759 D83 -0.01696 -0.00008 0.00257 -0.00500 -0.00243 -0.01939 D84 -3.13176 -0.00015 0.00055 -0.00529 -0.00475 -3.13650 D85 -2.29016 0.00022 0.00120 0.00838 0.00958 -2.28058 D86 1.79217 0.00015 0.00210 0.00742 0.00952 1.80169 D87 -0.10345 0.00069 0.00401 0.01129 0.01530 -0.08815 D88 0.82608 0.00028 0.00308 0.00867 0.01175 0.83783 D89 -1.37477 0.00021 0.00398 0.00771 0.01170 -1.36308 D90 3.01279 0.00075 0.00588 0.01158 0.01747 3.03026 D91 2.88049 -0.00061 -0.00317 -0.00669 -0.00987 2.87062 D92 0.65266 -0.00051 -0.00539 -0.00571 -0.01110 0.64156 D93 -1.48651 -0.00021 -0.00633 -0.00383 -0.01015 -1.49666 D94 -2.08387 -0.00019 -0.00434 0.00634 0.00200 -2.08187 D95 0.15455 0.00024 -0.00090 0.00832 0.00743 0.16198 D96 2.32168 0.00015 -0.00241 0.00797 0.00555 2.32723 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.129076 0.001800 NO RMS Displacement 0.029220 0.001200 NO Predicted change in Energy=-9.961662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.752443 -4.125567 1.964141 2 6 0 7.606078 -3.395060 2.990361 3 8 0 6.308599 -5.361300 2.437557 4 7 0 2.543024 -0.459352 -0.181233 5 6 0 3.777867 -0.979502 -0.164781 6 6 0 4.147394 -1.977649 0.750836 7 7 0 3.465003 -2.629276 1.758050 8 6 0 4.330551 -3.435058 2.253351 9 7 0 5.555633 -3.382090 1.634504 10 6 0 5.439296 -2.434514 0.661057 11 7 0 6.368543 -2.017246 -0.197350 12 6 0 5.903890 -1.086743 -0.996269 13 7 0 4.686746 -0.553232 -1.034624 14 1 0 7.302328 -4.239294 1.038990 15 1 0 8.507227 -3.963539 3.204115 16 1 0 7.902795 -2.425605 2.609283 17 6 0 2.109421 0.570116 -1.104753 18 1 0 1.899122 -0.822604 0.484386 19 1 0 4.152485 -4.120444 3.053979 20 1 0 6.594513 -0.699978 -1.724380 21 1 0 7.052646 -3.260838 3.913099 22 1 0 7.047617 -5.868524 2.743553 23 6 0 0.643229 0.903840 -0.848112 24 6 0 0.085468 1.962207 -1.810118 25 6 0 0.700583 3.322072 -1.621890 26 6 0 1.287608 4.029631 -2.573125 27 15 0 1.965981 5.656010 -2.334392 28 1 0 2.731439 1.449493 -0.989981 29 1 0 2.238667 0.223794 -2.124460 30 1 0 0.049997 -0.000944 -0.950305 31 1 0 0.522016 1.245491 0.177635 32 1 0 0.213033 1.635596 -2.837169 33 1 0 -0.984898 2.048807 -1.637168 34 1 0 0.634423 3.733192 -0.627738 35 1 0 1.365036 3.647630 -3.577826 36 8 0 1.584796 6.680079 -3.298202 37 8 0 3.528453 5.368241 -2.260919 38 8 0 1.585607 6.066881 -0.835651 39 1 0 1.044564 6.848550 -0.826796 40 1 0 4.055779 6.152727 -2.368655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521665 0.000000 3 O 1.395764 2.419741 0.000000 4 N 5.980215 6.656719 6.713175 0.000000 5 C 4.824742 5.517703 5.690072 1.340024 0.000000 6 C 3.587749 4.357411 4.354875 2.397495 1.403995 7 N 3.617820 4.387884 4.001466 3.052775 2.552825 8 C 2.534957 3.357658 2.767131 4.239962 3.490354 9 N 1.446987 2.458219 2.264757 4.573305 3.488597 10 C 2.506401 3.323139 3.532381 3.605427 2.357841 11 N 3.043754 3.686647 4.257819 4.130604 2.790981 12 C 4.326491 4.911109 5.497890 3.514730 2.285356 13 N 5.101105 5.727040 6.148493 2.309249 1.328305 14 H 1.082225 2.147753 2.049972 6.199023 4.949459 15 H 2.154775 1.086705 2.715753 7.701404 6.528459 16 H 2.151601 1.083099 3.345034 6.354547 5.177033 17 C 7.281841 7.918701 8.084724 1.449381 2.463448 18 H 6.054252 6.742907 6.622547 0.994792 1.993920 19 H 2.819140 3.529523 2.562913 5.143983 4.512900 20 H 5.036347 5.524085 6.255509 4.342092 3.231715 21 H 2.153211 1.084319 2.672597 6.704370 5.705942 22 H 1.931970 2.547709 0.947131 7.622656 6.561418 23 C 8.397988 9.038567 9.063334 2.431510 3.720198 24 C 9.785427 10.406944 10.507324 3.815337 4.999459 25 C 10.244607 10.680758 11.105400 4.446263 5.486017 26 C 10.814734 11.225038 11.768895 5.239102 6.090396 27 P 11.707556 11.919965 12.767575 6.508973 7.212501 28 H 7.481751 7.941972 8.422054 2.081648 2.770556 29 H 7.483834 8.250249 8.280678 2.082175 2.767201 30 H 8.392216 9.172963 8.909609 2.648923 3.933400 31 H 8.417725 8.923569 9.068709 2.668286 3.958334 32 H 9.950249 10.673552 10.674044 4.107512 5.166085 33 H 10.533697 11.173836 11.167282 4.566929 5.832882 34 H 10.291166 10.606912 11.149085 4.628126 5.683753 35 H 10.961758 11.475677 11.907328 5.458186 6.235462 36 O 13.082768 13.315791 14.149489 7.848896 8.561371 37 O 10.880148 10.999928 12.038602 6.265540 6.689532 38 O 11.765246 11.849589 12.791554 6.628470 7.409965 39 H 12.680712 12.749733 13.691111 7.487828 8.317909 40 H 11.475559 11.510166 12.678632 7.126909 7.470140 6 7 8 9 10 6 C 0.000000 7 N 1.380128 0.000000 8 C 2.101223 1.282100 0.000000 9 N 2.176342 2.225473 1.373537 0.000000 10 C 1.373243 2.266971 2.183072 1.363464 0.000000 11 N 2.415394 3.553690 3.488486 2.424729 1.332094 12 C 2.632749 3.989217 4.306972 3.508685 2.186107 13 N 2.346855 3.688040 4.386635 3.985178 2.642136 14 H 3.892517 4.223064 3.309521 2.034792 2.621251 15 H 5.382423 5.412521 4.316001 3.393179 4.268168 16 H 4.213968 4.523281 3.729156 2.715552 3.140778 17 C 3.753352 4.502149 5.679058 5.916066 4.820161 18 H 2.541624 2.708924 3.983215 4.609102 3.893880 19 H 3.145801 2.091805 1.068862 2.128121 3.197548 20 H 3.707766 5.063925 5.331841 4.422115 3.167563 21 H 4.481849 4.232528 3.192948 2.729056 3.723102 22 H 5.246058 4.929409 3.680286 3.104571 4.326189 23 C 4.810279 5.218946 6.483938 6.975980 6.035268 24 C 6.211295 6.725681 7.978908 8.387469 7.355361 25 C 6.752583 7.381365 8.593775 8.895022 7.797790 26 C 7.437372 8.236575 9.395528 9.531726 8.335563 27 P 8.517626 9.361683 10.453999 10.503571 9.300173 28 H 4.096421 4.972538 6.077433 6.181277 5.014371 29 H 4.093521 4.971699 6.076875 6.175312 5.006968 30 H 4.856944 5.089752 6.354502 6.958837 6.128890 31 H 4.884726 5.115926 6.381306 6.991014 6.160825 32 H 6.434944 7.062611 8.281236 8.585826 7.491141 33 H 6.946606 7.294764 8.571051 9.109173 8.164085 34 H 6.845081 7.361057 8.564218 8.942219 7.923912 35 H 7.623817 8.501822 9.641647 9.702909 8.459326 36 O 9.895345 10.759412 11.860645 11.888918 10.658738 37 O 7.963407 8.950777 9.925727 9.790407 8.548230 38 O 8.590352 9.267284 10.361635 10.542572 9.453294 39 H 9.487795 10.117763 11.226647 11.448744 10.377989 40 H 8.708768 9.721229 10.647256 10.449286 9.210537 11 12 13 14 15 11 N 0.000000 12 C 1.311492 0.000000 13 N 2.381765 1.329490 0.000000 14 H 2.708872 4.004559 4.972745 0.000000 15 H 4.464525 5.718089 6.647794 2.493108 0.000000 16 H 3.224573 4.334533 5.208339 2.473023 1.756247 17 C 5.065367 4.141853 2.812372 7.395428 8.947194 18 H 4.676287 4.277883 3.186032 6.416853 7.805732 19 H 4.461557 5.354929 5.452257 3.741098 4.360153 20 H 2.029305 1.075496 2.033930 4.545765 6.212839 21 H 4.348598 5.490740 6.116254 3.046345 1.764158 22 H 4.893096 6.177363 6.935464 2.371666 2.443675 23 C 6.460299 5.626627 4.302079 8.623027 10.097246 24 C 7.610131 6.619100 5.300999 9.932729 11.453515 25 C 7.916022 6.848610 5.590382 10.384488 11.718112 26 C 8.247723 7.069216 5.909633 10.844324 12.222527 27 P 9.101009 7.922274 6.902656 11.737690 12.884047 28 H 5.086754 4.061647 2.799308 7.574434 8.958296 29 H 5.078571 4.052676 2.790090 7.454344 9.231593 30 H 6.675061 5.953918 4.670287 8.632336 10.221844 31 H 6.705814 5.981800 4.695738 8.763415 10.002858 32 H 7.629037 6.571598 5.296626 9.989847 11.689357 33 H 8.525196 7.595909 6.269069 10.741516 12.234654 34 H 8.132214 7.150865 5.912725 10.526133 11.657778 35 H 8.279706 7.048399 5.928649 10.898165 12.447309 36 O 10.399182 9.180250 8.189424 13.066527 14.264879 37 O 8.177398 6.993487 6.157052 10.836801 11.905330 38 O 9.414723 8.357494 7.313177 11.933668 12.838919 39 H 10.360661 9.306484 8.251974 12.867831 13.741937 40 H 8.764241 7.596637 6.866415 11.408166 12.377802 16 17 18 19 20 16 H 0.000000 17 C 7.505437 0.000000 18 H 6.567259 2.123501 0.000000 19 H 4.139451 6.593217 4.749337 0.000000 20 H 4.844587 4.702460 5.190413 6.363631 0.000000 21 H 1.766438 8.018137 6.652809 3.144510 6.208789 22 H 3.550077 8.980608 7.554612 3.396165 6.847014 23 C 8.702878 1.525436 2.516630 7.265303 6.225581 24 C 9.994728 2.555747 4.038472 8.786280 7.032940 25 C 10.139550 3.134568 4.801170 9.443009 7.136232 26 C 10.596609 3.847043 5.767712 10.309973 7.159107 27 P 11.180259 5.234396 7.065580 11.375166 7.886318 28 H 7.396891 1.083227 2.833537 7.028312 4.481396 29 H 7.842829 1.084641 2.831310 7.025051 4.470661 30 H 8.956343 2.142707 2.480469 7.059390 6.627106 31 H 8.594519 2.149536 2.503504 7.088506 6.654151 32 H 10.261073 2.780791 4.462999 9.130000 6.885963 33 H 10.818678 3.470563 4.589506 9.298346 8.062934 34 H 10.061725 3.522529 4.857114 9.360096 7.508548 35 H 10.858489 4.017622 6.063811 10.587430 7.048715 36 O 12.559019 6.512917 8.408152 12.790407 9.057561 37 O 10.178299 5.135403 6.965485 10.893700 6.819961 38 O 11.130892 5.528220 7.021808 11.202663 8.465775 39 H 12.035444 6.374160 7.829181 12.043190 9.412113 40 H 10.638007 6.045767 7.838766 11.616900 7.336200 21 22 23 24 25 21 H 0.000000 22 H 2.857953 0.000000 23 C 9.005237 9.989052 0.000000 24 C 10.420028 11.424876 1.535152 0.000000 25 C 10.692030 11.992039 2.539659 1.504337 0.000000 26 C 11.333918 12.626094 3.627873 2.510292 1.322909 27 P 12.017299 13.580259 5.151875 4.177963 2.748847 28 H 8.056068 9.280196 2.162981 2.817209 2.833768 29 H 8.471669 9.161872 2.153358 2.785167 3.495370 30 H 9.127798 9.850877 1.086739 2.143478 3.452061 31 H 8.769824 9.988825 1.087922 2.157641 2.753610 32 H 10.785244 11.583083 2.162610 1.085256 2.135137 33 H 11.117550 12.099428 2.141111 1.087702 2.112412 34 H 10.522796 12.028616 2.837935 2.199037 1.077838 35 H 11.670038 12.759653 3.937096 2.757306 2.091213 36 O 13.443291 14.960369 6.344637 5.169206 3.855913 37 O 11.180314 12.794301 5.500128 4.863994 3.548523 38 O 11.808703 13.605078 5.248354 4.477538 2.989216 39 H 12.679250 14.508894 5.958280 5.075740 3.631328 40 H 11.707128 13.401353 6.442699 5.799638 4.452820 26 27 28 29 30 26 C 0.000000 27 P 1.778283 0.000000 28 H 3.353820 4.481982 0.000000 29 H 3.948444 5.443106 1.741322 0.000000 30 H 4.517827 6.130891 3.048848 2.493878 0.000000 31 H 3.988013 5.277120 2.507288 3.048015 1.746038 32 H 2.637391 4.414673 3.128754 2.569889 2.503018 33 H 3.156575 4.712294 3.819580 3.736242 2.396720 34 H 2.073417 2.895331 3.121534 4.138798 3.793333 35 H 1.077656 2.437386 3.660028 3.820753 4.684579 36 O 2.763861 1.457034 5.831098 6.594606 7.245985 37 O 2.628827 1.590449 4.196082 5.305421 6.530353 38 O 2.694068 1.599913 4.759939 6.019067 6.260171 39 H 3.324912 2.131668 5.658798 6.855451 6.922426 40 H 3.494584 2.148292 5.076912 6.205946 7.478347 31 32 33 34 35 31 H 0.000000 32 H 3.055600 0.000000 33 H 2.491910 1.745217 0.000000 34 H 2.617235 3.075559 2.545251 0.000000 35 H 4.537008 2.433919 3.441595 3.040417 0.000000 36 O 6.538019 5.247960 5.550769 4.088854 3.053232 37 O 5.655287 5.025605 5.637201 3.703522 3.061881 38 O 5.040216 5.052357 4.836821 2.528652 3.663461 39 H 5.716311 5.648710 5.273799 3.148539 4.232819 40 H 6.561406 5.949006 6.541075 4.537689 3.870104 36 37 38 39 40 36 O 0.000000 37 O 2.564113 0.000000 38 O 2.537749 2.508812 0.000000 39 H 2.535367 3.227651 0.950691 0.000000 40 H 2.692195 0.951367 2.908474 3.453826 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.020403 -0.772793 0.093471 2 6 0 -6.158802 -1.765571 1.238330 3 8 0 -7.035906 0.184680 0.105918 4 7 0 -0.424487 1.324090 -0.134094 5 6 0 -1.375733 0.425994 -0.424300 6 6 0 -2.700465 0.584942 0.012758 7 7 0 -3.334551 1.558075 0.758213 8 6 0 -4.548559 1.153109 0.835483 9 7 0 -4.782261 -0.028415 0.175190 10 6 0 -3.583118 -0.400025 -0.356784 11 7 0 -3.301875 -1.486128 -1.074947 12 6 0 -2.037415 -1.521082 -1.421255 13 7 0 -1.074243 -0.646396 -1.147818 14 1 0 -5.995058 -1.299185 -0.851770 15 1 0 -7.085261 -2.325281 1.141762 16 1 0 -5.337010 -2.470953 1.224230 17 6 0 0.955844 1.209350 -0.560971 18 1 0 -0.707356 2.113538 0.401040 19 1 0 -5.342966 1.667072 1.332700 20 1 0 -1.731024 -2.367796 -2.009382 21 1 0 -6.164806 -1.244742 2.189355 22 1 0 -7.878870 -0.246359 0.131903 23 6 0 1.746418 2.417281 -0.068172 24 6 0 3.216919 2.399579 -0.508634 25 6 0 4.014341 1.290009 0.120653 26 6 0 4.713352 0.384380 -0.543656 27 15 0 5.685812 -0.889694 0.226633 28 1 0 1.380639 0.288411 -0.180442 29 1 0 0.999800 1.152908 -1.643251 30 1 0 1.283866 3.323847 -0.449201 31 1 0 1.692973 2.468909 1.017209 32 1 0 3.280647 2.335806 -1.590139 33 1 0 3.669607 3.345888 -0.221114 34 1 0 4.007311 1.260170 1.198055 35 1 0 4.743744 0.390976 -1.620863 36 8 0 7.055008 -1.052926 -0.244117 37 8 0 4.768700 -2.176623 0.047049 38 8 0 5.619409 -0.593451 1.797478 39 1 0 6.488185 -0.430224 2.147334 40 1 0 5.238341 -2.990631 0.195124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6640433 0.0746251 0.0707068 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.8023228611 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001270 0.000413 0.000050 Ang= 0.15 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39972596 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241678 0.000010284 0.000154842 2 6 0.000089744 -0.000018487 -0.000133892 3 8 0.000227535 -0.000179045 0.000039197 4 7 -0.000069483 0.000307394 0.000041542 5 6 0.000291553 -0.000579063 -0.000748806 6 6 -0.000203911 -0.000287873 -0.000654297 7 7 0.000242355 0.001126329 0.000884774 8 6 0.000048269 -0.001355623 -0.000825061 9 7 -0.000345215 0.000709376 0.000341034 10 6 0.000259379 0.000252780 0.000408557 11 7 -0.000156528 0.000136373 0.000300484 12 6 -0.000554088 -0.000132932 -0.000679305 13 7 0.000230628 0.000155598 0.000464013 14 1 0.000046559 -0.000081214 0.000034114 15 1 0.000116631 -0.000014184 0.000064183 16 1 0.000017498 0.000029807 -0.000033340 17 6 0.000018500 -0.000252364 0.000029605 18 1 0.000016869 0.000030648 -0.000011297 19 1 -0.000086227 0.000114082 0.000004265 20 1 -0.000125626 0.000138397 0.000222782 21 1 -0.000054569 -0.000046656 -0.000037385 22 1 0.000132846 -0.000213389 0.000100231 23 6 0.000180217 0.000167076 0.000121285 24 6 0.000311510 -0.000161376 -0.000147667 25 6 -0.000770432 0.000299578 0.000261555 26 6 -0.000505182 -0.001037726 -0.000605705 27 15 0.000634709 0.000688312 0.000431828 28 1 0.000010552 0.000022779 0.000002330 29 1 0.000098173 0.000023550 -0.000096281 30 1 -0.000101339 0.000007433 0.000030819 31 1 -0.000029866 0.000017775 0.000090350 32 1 -0.000052686 0.000031093 -0.000121115 33 1 -0.000003218 0.000106047 -0.000017274 34 1 0.000003694 0.000032925 -0.000061651 35 1 0.000548427 -0.000129250 0.000161468 36 8 -0.000460285 0.000290641 0.000096843 37 8 0.000272266 -0.000179527 0.000535567 38 8 0.000148267 -0.000131647 0.000042390 39 1 -0.000199368 0.000069563 0.000044619 40 1 0.000013521 0.000032514 -0.000735598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355623 RMS 0.000347274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915959 RMS 0.000181580 Search for a local minimum. Step number 10 out of a maximum of 216 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 10 DE= -9.00D-05 DEPred=-9.96D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.6124D+00 3.1878D-01 Trust test= 9.03D-01 RLast= 1.06D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00231 0.00261 0.00302 0.01263 Eigenvalues --- 0.01306 0.01330 0.01504 0.01541 0.01699 Eigenvalues --- 0.01809 0.01853 0.01916 0.02075 0.02185 Eigenvalues --- 0.02281 0.02364 0.02416 0.02478 0.02742 Eigenvalues --- 0.03002 0.03219 0.03308 0.03450 0.03924 Eigenvalues --- 0.04072 0.04511 0.04738 0.05124 0.05386 Eigenvalues --- 0.05463 0.05587 0.05637 0.06428 0.07472 Eigenvalues --- 0.08354 0.08566 0.09203 0.09530 0.10763 Eigenvalues --- 0.12215 0.12596 0.12780 0.13004 0.14659 Eigenvalues --- 0.15323 0.15906 0.15934 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16050 0.16152 0.16304 Eigenvalues --- 0.16675 0.18848 0.19474 0.20632 0.21117 Eigenvalues --- 0.21815 0.21890 0.21983 0.22027 0.22130 Eigenvalues --- 0.22642 0.23819 0.24144 0.24895 0.24953 Eigenvalues --- 0.25186 0.26051 0.27233 0.28138 0.28454 Eigenvalues --- 0.28963 0.32435 0.33674 0.33730 0.33761 Eigenvalues --- 0.33772 0.33792 0.33819 0.33822 0.33850 Eigenvalues --- 0.33908 0.34256 0.36237 0.38262 0.38460 Eigenvalues --- 0.38479 0.38496 0.40041 0.41049 0.41395 Eigenvalues --- 0.41649 0.43489 0.43786 0.44705 0.47822 Eigenvalues --- 0.47975 0.48881 0.49630 0.49719 0.51491 Eigenvalues --- 0.52708 0.57848 0.59803 0.60487 0.62298 Eigenvalues --- 0.67358 0.68147 0.70516 0.70837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-9.49264160D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06542 0.15219 -0.21761 Iteration 1 RMS(Cart)= 0.01067294 RMS(Int)= 0.00003716 Iteration 2 RMS(Cart)= 0.00006228 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87553 -0.00002 -0.00018 0.00006 -0.00013 2.87540 R2 2.63761 0.00028 0.00027 -0.00061 -0.00034 2.63727 R3 2.73441 0.00058 0.00048 0.00031 0.00079 2.73520 R4 2.04511 0.00000 -0.00011 0.00025 0.00014 2.04525 R5 2.05357 0.00012 -0.00015 0.00042 0.00027 2.05385 R6 2.04676 0.00004 -0.00018 0.00031 0.00013 2.04689 R7 2.04907 -0.00001 -0.00021 0.00036 0.00015 2.04922 R8 1.78982 0.00025 -0.00031 0.00082 0.00051 1.79033 R9 2.53228 0.00003 -0.00033 0.00085 0.00052 2.53280 R10 2.73893 -0.00015 0.00048 -0.00043 0.00005 2.73898 R11 1.87988 -0.00003 0.00005 -0.00011 -0.00006 1.87982 R12 2.65317 0.00008 0.00203 -0.00033 0.00169 2.65485 R13 2.51013 -0.00044 -0.00237 -0.00020 -0.00257 2.50756 R14 2.60806 0.00011 -0.00135 0.00108 -0.00028 2.60779 R15 2.59505 -0.00009 -0.00179 0.00037 -0.00143 2.59362 R16 2.42282 0.00036 0.00036 0.00069 0.00105 2.42387 R17 2.59561 -0.00016 -0.00037 -0.00057 -0.00094 2.59467 R18 2.01986 -0.00006 -0.00010 0.00002 -0.00009 2.01977 R19 2.57657 0.00021 -0.00020 0.00075 0.00056 2.57713 R20 2.51729 -0.00009 0.00173 -0.00065 0.00107 2.51836 R21 2.47836 0.00023 -0.00300 0.00103 -0.00195 2.47641 R22 2.51237 -0.00057 0.00194 -0.00015 0.00181 2.51418 R23 2.03239 -0.00018 0.00038 -0.00059 -0.00022 2.03218 R24 2.88266 0.00005 -0.00024 0.00019 -0.00005 2.88261 R25 2.04700 0.00002 -0.00037 0.00068 0.00031 2.04731 R26 2.04967 0.00009 -0.00020 0.00047 0.00027 2.04995 R27 2.90102 0.00003 0.00006 0.00033 0.00039 2.90141 R28 2.05364 0.00005 -0.00008 0.00025 0.00016 2.05380 R29 2.05587 0.00009 -0.00021 0.00065 0.00043 2.05631 R30 2.84279 -0.00017 0.00007 0.00039 0.00046 2.84325 R31 2.05084 0.00010 -0.00026 0.00050 0.00024 2.05107 R32 2.05546 0.00001 -0.00029 0.00022 -0.00007 2.05539 R33 2.49993 0.00001 -0.00009 0.00001 -0.00009 2.49985 R34 2.03682 -0.00004 0.00024 -0.00037 -0.00013 2.03669 R35 3.36047 0.00092 -0.00295 0.00365 0.00070 3.36117 R36 2.03648 -0.00007 0.00039 -0.00022 0.00017 2.03665 R37 2.75340 0.00026 -0.00111 0.00173 0.00062 2.75402 R38 3.00551 0.00030 0.00081 0.00033 0.00113 3.00665 R39 3.02340 0.00008 -0.00001 0.00022 0.00021 3.02360 R40 1.79782 0.00012 -0.00042 0.00078 0.00036 1.79818 R41 1.79655 0.00017 -0.00060 0.00083 0.00023 1.79677 A1 1.95484 -0.00015 0.00003 0.00018 0.00021 1.95505 A2 1.95085 -0.00012 0.00054 -0.00112 -0.00057 1.95027 A3 1.91977 0.00000 -0.00085 0.00103 0.00018 1.91995 A4 1.84331 0.00040 0.00184 -0.00211 -0.00027 1.84304 A5 1.93744 -0.00008 -0.00097 0.00134 0.00037 1.93781 A6 1.85408 -0.00003 -0.00054 0.00059 0.00005 1.85413 A7 1.92487 0.00012 0.00011 0.00008 0.00019 1.92505 A8 1.92421 -0.00002 0.00003 -0.00015 -0.00012 1.92409 A9 1.92518 -0.00013 -0.00013 0.00011 -0.00002 1.92515 A10 1.88627 -0.00003 -0.00004 -0.00004 -0.00007 1.88620 A11 1.89717 0.00000 0.00009 -0.00018 -0.00010 1.89707 A12 1.90545 0.00006 -0.00005 0.00018 0.00013 1.90557 A13 1.91303 0.00018 0.00158 -0.00231 -0.00073 1.91231 A14 2.16423 -0.00009 0.00010 -0.00038 -0.00028 2.16395 A15 2.03366 0.00005 -0.00041 0.00083 0.00042 2.03408 A16 2.08525 0.00003 0.00030 -0.00045 -0.00015 2.08510 A17 2.12528 0.00008 -0.00217 0.00141 -0.00076 2.12452 A18 2.09200 -0.00028 0.00209 -0.00172 0.00038 2.09238 A19 2.06590 0.00020 0.00007 0.00032 0.00039 2.06628 A20 2.32057 0.00014 -0.00024 0.00047 0.00025 2.32081 A21 2.02806 -0.00000 -0.00058 0.00052 -0.00008 2.02798 A22 1.93455 -0.00014 0.00082 -0.00097 -0.00016 1.93439 A23 1.81819 0.00008 -0.00077 0.00110 0.00031 1.81850 A24 1.98651 -0.00006 0.00043 -0.00093 -0.00054 1.98597 A25 2.18941 -0.00009 0.00010 -0.00053 -0.00044 2.18897 A26 2.10691 0.00016 -0.00056 0.00179 0.00122 2.10813 A27 2.23351 0.00017 0.00015 0.00045 0.00059 2.23410 A28 2.20223 -0.00013 0.00074 -0.00114 -0.00040 2.20183 A29 1.84665 -0.00003 -0.00084 0.00088 0.00002 1.84667 A30 1.83880 0.00017 0.00035 0.00010 0.00044 1.83924 A31 2.20704 -0.00032 0.00048 -0.00123 -0.00075 2.20629 A32 2.23731 0.00015 -0.00083 0.00114 0.00032 2.23762 A33 1.94727 0.00017 -0.00039 0.00135 0.00099 1.94826 A34 2.24803 0.00002 0.00051 -0.00100 -0.00059 2.24744 A35 2.02645 0.00009 0.00110 -0.00009 0.00086 2.02731 A36 2.00870 -0.00011 -0.00125 0.00114 -0.00026 2.00843 A37 2.07003 -0.00007 -0.00003 0.00005 0.00005 2.07008 A38 1.91318 -0.00008 -0.00046 0.00061 0.00014 1.91333 A39 1.91486 0.00003 -0.00025 0.00013 -0.00011 1.91475 A40 1.91410 0.00002 -0.00029 0.00012 -0.00017 1.91393 A41 1.93531 0.00001 0.00074 -0.00103 -0.00029 1.93502 A42 1.92043 0.00007 0.00015 0.00096 0.00111 1.92154 A43 1.86543 -0.00004 0.00012 -0.00082 -0.00070 1.86473 A44 1.97644 0.00006 0.00183 -0.00139 0.00044 1.97688 A45 1.90363 -0.00001 -0.00078 0.00058 -0.00020 1.90342 A46 1.91178 0.00003 0.00007 0.00059 0.00066 1.91244 A47 1.89308 -0.00007 -0.00154 0.00122 -0.00031 1.89276 A48 1.91118 -0.00001 0.00003 0.00015 0.00018 1.91136 A49 1.86429 -0.00001 0.00029 -0.00114 -0.00085 1.86344 A50 1.97822 0.00000 0.00067 -0.00128 -0.00060 1.97761 A51 1.92075 0.00006 -0.00070 0.00144 0.00074 1.92149 A52 1.88892 0.00007 -0.00152 0.00151 -0.00001 1.88891 A53 1.92027 0.00004 0.00013 0.00027 0.00041 1.92067 A54 1.88653 -0.00015 0.00062 -0.00050 0.00012 1.88665 A55 1.86514 -0.00002 0.00081 -0.00150 -0.00069 1.86444 A56 2.18335 -0.00014 0.00027 -0.00063 -0.00036 2.18299 A57 2.02096 0.00012 -0.00049 0.00141 0.00091 2.02187 A58 2.07882 0.00002 0.00024 -0.00077 -0.00053 2.07828 A59 2.16749 -0.00023 0.00200 -0.00161 0.00038 2.16786 A60 2.10908 0.00021 -0.00187 0.00162 -0.00025 2.10883 A61 2.00639 0.00002 -0.00009 0.00000 -0.00009 2.00630 A62 2.04227 -0.00021 0.00248 -0.00204 0.00044 2.04271 A63 1.78799 -0.00008 -0.00068 -0.00058 -0.00127 1.78672 A64 1.84412 0.00008 -0.00176 0.00199 0.00022 1.84434 A65 1.99846 0.00011 -0.00136 0.00178 0.00043 1.99888 A66 1.95731 -0.00011 0.00169 -0.00079 0.00090 1.95821 A67 1.80982 0.00028 -0.00092 -0.00010 -0.00103 1.80879 A68 1.97154 -0.00014 0.00018 -0.00128 -0.00110 1.97044 A69 1.93390 0.00009 0.00221 0.00055 0.00276 1.93666 D1 1.09793 -0.00019 -0.00213 0.00226 0.00013 1.09807 D2 -3.10359 -0.00017 -0.00208 0.00217 0.00009 -3.10350 D3 -0.99789 -0.00019 -0.00222 0.00237 0.00015 -0.99774 D4 -3.12059 0.00014 0.00060 -0.00105 -0.00045 -3.12104 D5 -1.03892 0.00016 0.00064 -0.00114 -0.00050 -1.03942 D6 1.06678 0.00014 0.00051 -0.00094 -0.00043 1.06635 D7 -1.06543 0.00002 -0.00028 -0.00035 -0.00063 -1.06606 D8 1.01623 0.00005 -0.00024 -0.00044 -0.00067 1.01556 D9 3.12193 0.00002 -0.00037 -0.00024 -0.00061 3.12132 D10 -0.92698 0.00006 0.00122 -0.00198 -0.00076 -0.92774 D11 -3.05447 0.00003 -0.00066 0.00065 -0.00001 -3.05448 D12 1.22646 -0.00011 -0.00057 0.00047 -0.00010 1.22636 D13 -1.55273 -0.00014 -0.00344 -0.00578 -0.00922 -1.56195 D14 1.53976 -0.00003 -0.00221 -0.00002 -0.00223 1.53752 D15 0.57733 -0.00014 -0.00190 -0.00757 -0.00947 0.56786 D16 -2.61337 -0.00002 -0.00067 -0.00181 -0.00248 -2.61585 D17 2.63632 -0.00006 -0.00238 -0.00677 -0.00915 2.62717 D18 -0.55438 0.00006 -0.00115 -0.00102 -0.00216 -0.55654 D19 -3.14031 -0.00012 0.00017 -0.00219 -0.00202 3.14085 D20 -0.00286 0.00010 0.00147 0.00147 0.00294 0.00008 D21 -0.00851 -0.00012 -0.00038 -0.00250 -0.00288 -0.01139 D22 3.12894 0.00010 0.00093 0.00116 0.00209 3.13103 D23 3.12737 0.00001 -0.00109 -0.00057 -0.00166 3.12571 D24 -1.02673 -0.00001 -0.00063 -0.00137 -0.00200 -1.02873 D25 1.01719 -0.00004 -0.00080 -0.00221 -0.00301 1.01418 D26 -0.00416 0.00001 -0.00053 -0.00025 -0.00078 -0.00495 D27 2.12493 -0.00001 -0.00007 -0.00105 -0.00112 2.12380 D28 -2.11434 -0.00004 -0.00025 -0.00189 -0.00214 -2.11648 D29 -0.00078 -0.00004 -0.00000 -0.00040 -0.00040 -0.00119 D30 3.13494 0.00020 -0.00071 0.00425 0.00354 3.13848 D31 -3.13829 -0.00026 -0.00129 -0.00400 -0.00530 3.13959 D32 -0.00257 -0.00002 -0.00201 0.00065 -0.00136 -0.00393 D33 -3.14129 -0.00010 -0.00169 -0.00093 -0.00261 3.13929 D34 -0.00370 0.00011 -0.00043 0.00261 0.00219 -0.00151 D35 -3.13761 -0.00028 -0.00055 -0.00647 -0.00702 3.13855 D36 0.00962 -0.00051 0.00013 -0.01094 -0.01081 -0.00119 D37 -3.14058 0.00009 0.00124 0.00025 0.00148 -3.13910 D38 0.00939 -0.00002 0.00016 -0.00015 0.00000 0.00939 D39 -0.00359 0.00029 0.00068 0.00389 0.00457 0.00098 D40 -3.13680 0.00017 -0.00040 0.00349 0.00309 -3.13371 D41 -0.01223 0.00055 -0.00093 0.01412 0.01319 0.00096 D42 -3.12525 0.00008 0.00045 0.00046 0.00093 -3.12432 D43 3.11082 -0.00030 0.00245 -0.00739 -0.00495 3.10587 D44 0.01041 -0.00039 0.00138 -0.01218 -0.01079 -0.00038 D45 -0.05785 0.00014 0.00114 0.00550 0.00665 -0.05120 D46 3.12493 0.00005 0.00007 0.00072 0.00080 3.12573 D47 -3.10492 -0.00005 -0.00219 -0.00039 -0.00258 -3.10749 D48 0.02810 0.00006 -0.00108 0.00000 -0.00107 0.02703 D49 -0.00355 0.00004 -0.00116 0.00432 0.00316 -0.00038 D50 3.12947 0.00015 -0.00005 0.00472 0.00467 3.13414 D51 -0.00847 -0.00005 0.00386 -0.00344 0.00043 -0.00804 D52 -3.13978 -0.00018 0.00253 -0.00393 -0.00138 -3.14116 D53 0.00109 0.00017 -0.00698 0.00751 0.00053 0.00162 D54 -3.13653 -0.00021 0.00969 -0.00954 0.00018 -3.13635 D55 0.00483 -0.00020 0.00555 -0.00745 -0.00190 0.00293 D56 -3.14071 0.00017 -0.01104 0.00946 -0.00155 3.14093 D57 -3.11393 0.00004 0.00519 0.00505 0.01024 -3.10369 D58 -1.00425 -0.00002 0.00390 0.00609 0.00999 -0.99426 D59 1.03048 -0.00002 0.00384 0.00539 0.00922 1.03970 D60 1.05244 0.00005 0.00533 0.00515 0.01048 1.06292 D61 -3.12106 -0.00000 0.00403 0.00619 0.01022 -3.11084 D62 -1.08633 -0.00000 0.00397 0.00549 0.00946 -1.07687 D63 -1.00759 0.00005 0.00464 0.00619 0.01083 -0.99677 D64 1.10209 -0.00000 0.00334 0.00723 0.01058 1.11266 D65 3.13681 -0.00000 0.00328 0.00653 0.00981 -3.13656 D66 -1.16818 -0.00016 0.00696 -0.00632 0.00063 -1.16754 D67 0.99038 -0.00006 0.00708 -0.00579 0.00129 0.99167 D68 3.02272 -0.00002 0.00679 -0.00593 0.00086 3.02358 D69 2.99937 -0.00014 0.00783 -0.00701 0.00082 3.00020 D70 -1.12526 -0.00004 0.00796 -0.00648 0.00148 -1.12378 D71 0.90708 -0.00000 0.00767 -0.00662 0.00105 0.90814 D72 0.97094 -0.00008 0.00833 -0.00641 0.00192 0.97285 D73 3.12949 0.00002 0.00846 -0.00588 0.00257 3.13206 D74 -1.12136 0.00006 0.00817 -0.00602 0.00215 -1.11921 D75 2.18070 0.00001 -0.00780 0.00021 -0.00760 2.17310 D76 -0.97320 0.00004 -0.00713 0.00123 -0.00590 -0.97910 D77 0.02188 -0.00009 -0.00748 -0.00096 -0.00844 0.01344 D78 -3.13202 -0.00007 -0.00680 0.00006 -0.00674 -3.13876 D79 -2.00883 -0.00000 -0.00886 0.00096 -0.00790 -2.01673 D80 1.12046 0.00002 -0.00819 0.00199 -0.00620 1.11425 D81 3.10952 0.00005 0.00251 -0.00100 0.00150 3.11102 D82 -0.00759 0.00004 0.00080 -0.00149 -0.00069 -0.00828 D83 -0.01939 0.00003 0.00182 -0.00208 -0.00026 -0.01965 D84 -3.13650 0.00001 0.00011 -0.00256 -0.00245 -3.13895 D85 -2.28058 0.00041 0.00155 0.01207 0.01361 -2.26697 D86 1.80169 0.00047 0.00224 0.01155 0.01378 1.81548 D87 -0.08815 0.00017 0.00408 0.01122 0.01530 -0.07286 D88 0.83783 0.00043 0.00313 0.01255 0.01568 0.85351 D89 -1.36308 0.00049 0.00382 0.01202 0.01585 -1.34723 D90 3.03026 0.00019 0.00566 0.01170 0.01736 3.04762 D91 2.87062 -0.00054 -0.00308 -0.01117 -0.01425 2.85637 D92 0.64156 -0.00027 -0.00486 -0.00927 -0.01413 0.62743 D93 -1.49666 -0.00039 -0.00552 -0.00925 -0.01477 -1.51143 D94 -2.08187 0.00018 -0.00320 0.00493 0.00173 -2.08014 D95 0.16198 -0.00011 -0.00020 0.00326 0.00306 0.16504 D96 2.32723 0.00014 -0.00149 0.00492 0.00342 2.33065 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.065755 0.001800 NO RMS Displacement 0.010662 0.001200 NO Predicted change in Energy=-4.730181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.752948 -4.128792 1.961026 2 6 0 7.604431 -3.401495 2.991207 3 8 0 6.309202 -5.366478 2.428870 4 7 0 2.543940 -0.456540 -0.176843 5 6 0 3.779399 -0.975965 -0.161185 6 6 0 4.147958 -1.978130 0.751799 7 7 0 3.464609 -2.633556 1.755692 8 6 0 4.327311 -3.447686 2.243694 9 7 0 5.555595 -3.384528 1.633311 10 6 0 5.440682 -2.430981 0.665128 11 7 0 6.372037 -2.006420 -0.188282 12 6 0 5.908987 -1.073676 -0.983821 13 7 0 4.689912 -0.542297 -1.023554 14 1 0 7.303941 -4.238121 1.035915 15 1 0 8.505912 -3.969970 3.204304 16 1 0 7.900903 -2.430346 2.614072 17 6 0 2.111603 0.578037 -1.095272 18 1 0 1.898608 -0.824434 0.484783 19 1 0 4.146608 -4.138231 3.039222 20 1 0 6.600948 -0.681397 -1.707529 21 1 0 7.049476 -3.271226 3.913692 22 1 0 7.048767 -5.874293 2.733405 23 6 0 0.644086 0.907916 -0.841409 24 6 0 0.083261 1.961104 -1.807640 25 6 0 0.694684 3.323472 -1.623562 26 6 0 1.287322 4.025641 -2.575247 27 15 0 1.963507 5.654217 -2.342596 28 1 0 2.731750 1.457871 -0.972633 29 1 0 2.246037 0.238673 -2.116801 30 1 0 0.054004 0.000714 -0.941284 31 1 0 0.519764 1.252032 0.183384 32 1 0 0.211251 1.631428 -2.833791 33 1 0 -0.987349 2.045159 -1.635188 34 1 0 0.622424 3.740875 -0.632531 35 1 0 1.373044 3.636538 -3.576641 36 8 0 1.574209 6.676912 -3.305120 37 8 0 3.527332 5.368127 -2.279011 38 8 0 1.593871 6.065270 -0.841104 39 1 0 1.049568 6.844723 -0.826007 40 1 0 4.052457 6.151850 -2.403451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521597 0.000000 3 O 1.395584 2.419711 0.000000 4 N 5.980942 6.657167 6.713749 0.000000 5 C 4.825567 5.518301 5.690773 1.340300 0.000000 6 C 3.587973 4.357536 4.354819 2.398017 1.404888 7 N 3.618158 4.387978 4.001718 3.053149 2.553648 8 C 2.535255 3.361610 2.764768 4.241033 3.491856 9 N 1.447405 2.458028 2.264722 4.573820 3.489451 10 C 2.506782 3.321800 3.533024 3.605335 2.357907 11 N 3.044517 3.684316 4.259510 4.129962 2.790044 12 C 4.326445 4.908576 5.498616 3.515055 2.285043 13 N 5.101645 5.726058 6.149314 2.308565 1.326945 14 H 1.082302 2.147884 2.050127 6.199092 4.949456 15 H 2.154959 1.086850 2.716075 7.702042 6.529204 16 H 2.151508 1.083169 3.344948 6.354696 5.177265 17 C 7.282670 7.918785 8.085585 1.449407 2.463531 18 H 6.054972 6.743873 6.622913 0.994760 1.994394 19 H 2.820567 3.535763 2.560846 5.144556 4.514130 20 H 5.036461 5.521235 6.256588 4.341990 3.230958 21 H 2.153196 1.084400 2.672599 6.704832 5.706685 22 H 1.931541 2.547539 0.947403 7.623322 6.562091 23 C 8.398826 9.039158 9.064011 2.431633 3.720470 24 C 9.786440 10.409342 10.507322 3.815684 4.999862 25 C 10.251247 10.689522 11.111267 4.449858 5.489915 26 C 10.814139 11.227360 11.767428 5.236542 6.087216 27 P 11.711839 11.927925 12.771362 6.509128 7.212165 28 H 7.482459 7.941567 8.422596 2.081712 2.771204 29 H 7.484362 8.249543 8.281917 2.082188 2.766040 30 H 8.387615 9.167795 8.904617 2.644473 3.929507 31 H 8.424123 8.929260 9.075487 2.673250 3.963321 32 H 9.948076 10.673333 10.670113 4.106145 5.164591 33 H 10.533880 11.175342 11.166405 4.566758 5.832818 34 H 10.307353 10.625128 11.164923 4.638769 5.695370 35 H 10.950318 11.467376 11.894793 5.448203 6.223428 36 O 13.088731 13.325974 14.154223 7.849372 8.562342 37 O 10.889169 11.013819 12.047186 6.270002 6.692998 38 O 11.763797 11.850446 12.791088 6.624038 7.403905 39 H 12.677308 12.748425 13.688368 7.480843 8.310062 40 H 11.490558 11.531924 12.693152 7.134721 7.477169 6 7 8 9 10 6 C 0.000000 7 N 1.379982 0.000000 8 C 2.101788 1.282657 0.000000 9 N 2.176341 2.225120 1.373039 0.000000 10 C 1.372487 2.266105 2.182923 1.363758 0.000000 11 N 2.414763 3.553234 3.488934 2.425688 1.332660 12 C 2.632800 3.989128 4.307490 3.509174 2.186462 13 N 2.346744 3.687674 4.387217 3.985802 2.642429 14 H 3.892108 4.222935 3.308148 2.035244 2.622017 15 H 5.382747 5.412875 4.319289 3.393395 4.267498 16 H 4.213923 4.523142 3.733994 2.715294 3.138641 17 C 3.753985 4.502550 5.680186 5.916770 4.820370 18 H 2.542024 2.709334 3.984196 4.609420 3.893559 19 H 3.146163 2.092037 1.068817 2.128355 3.197757 20 H 3.707691 5.063739 5.332349 4.422770 3.168085 21 H 4.482016 4.232594 3.198470 2.728489 3.721209 22 H 5.246097 4.929958 3.678934 3.104625 4.326673 23 C 4.810894 5.219417 6.485005 6.976549 6.035331 24 C 6.212090 6.726199 7.979993 8.388228 7.355743 25 C 6.758285 7.387694 8.602339 8.901288 7.802328 26 C 7.436244 8.236656 9.397571 9.531039 8.332970 27 P 8.520553 9.366774 10.462613 10.507609 9.300945 28 H 4.097001 4.971983 6.079068 6.181737 5.014354 29 H 4.093945 4.973009 6.077406 6.176091 5.007189 30 H 4.852094 5.083826 6.347969 6.953841 6.124541 31 H 4.890893 5.122700 6.389808 6.997111 6.165394 32 H 6.432964 7.059588 8.277694 8.583521 7.489496 33 H 6.946650 7.294407 8.571038 9.109046 8.163754 34 H 6.859503 7.376652 8.583372 8.957767 7.936708 35 H 7.613148 8.492496 9.632768 9.691888 8.447074 36 O 9.899117 10.764304 11.869136 11.894205 10.661435 37 O 7.971103 8.961568 9.940493 9.799444 8.553067 38 O 8.588189 9.268904 10.367450 10.541189 9.447379 39 H 9.483261 10.116095 11.229442 11.445091 10.370345 40 H 8.721313 9.737936 10.668768 10.464100 9.219997 11 12 13 14 15 11 N 0.000000 12 C 1.310461 0.000000 13 N 2.381361 1.330446 0.000000 14 H 2.710644 4.004864 4.973296 0.000000 15 H 4.463024 5.716023 6.647223 2.493701 0.000000 16 H 3.220300 4.330486 5.206488 2.472850 1.756374 17 C 5.064914 4.142549 2.812112 7.395790 8.947509 18 H 4.675647 4.278090 3.185288 6.416746 7.806833 19 H 4.462503 5.355590 5.452712 3.740584 4.365672 20 H 2.028842 1.075382 2.034510 4.546534 6.210451 21 H 4.345670 5.487765 6.114817 3.046512 1.764279 22 H 4.894350 6.177603 6.936074 2.371423 2.443658 23 C 6.459827 5.627271 4.301745 8.623208 10.098013 24 C 7.610011 6.620246 5.301230 9.932493 11.455927 25 C 7.918341 6.850776 5.591603 10.389070 11.726801 26 C 8.242432 7.063672 5.903509 10.841123 12.224607 27 P 9.097339 7.916921 6.897097 11.738523 12.891708 28 H 5.086080 4.062474 2.799583 7.575191 8.958192 29 H 5.077746 4.052543 2.788840 7.454106 9.231081 30 H 6.671818 5.952895 4.668327 8.627783 10.216995 31 H 6.708557 5.984564 4.697494 8.768902 10.008687 32 H 7.628102 6.572989 5.297211 9.986615 11.689125 33 H 8.524635 7.596767 6.268997 10.740573 12.236195 34 H 8.141672 7.158985 5.919706 10.539960 11.675950 35 H 8.265221 7.034459 5.914602 10.884000 12.438568 36 O 10.398754 9.178799 8.187193 13.069520 14.275055 37 O 8.176029 6.989037 6.153120 10.841195 11.918602 38 O 9.402618 8.342970 7.299226 11.928452 12.839302 39 H 10.347855 9.291927 8.237669 12.861313 13.740380 40 H 8.766117 7.594096 6.864552 11.417219 12.398847 16 17 18 19 20 16 H 0.000000 17 C 7.505038 0.000000 18 H 6.568132 2.123409 0.000000 19 H 4.146366 6.593821 4.749727 0.000000 20 H 4.839932 4.702686 5.190250 6.364364 0.000000 21 H 1.766640 8.018051 6.653994 3.153258 6.205362 22 H 3.549809 8.981476 7.555230 3.395579 6.847526 23 C 8.703203 1.525409 2.516674 7.265711 6.225777 24 C 9.997594 2.556269 4.038553 8.786623 7.033710 25 C 10.148574 3.134352 4.806212 9.451684 7.136524 26 C 10.599445 3.841319 5.767207 10.312447 7.151486 27 P 11.188449 5.229279 7.069031 11.385163 7.877130 28 H 7.396136 1.083389 2.833214 7.029449 4.481879 29 H 7.841067 1.084786 2.831809 7.025242 4.469819 30 H 8.951225 2.142598 2.473278 7.051574 6.626831 31 H 8.599381 2.150158 2.510729 7.096811 6.655411 32 H 10.261967 2.782700 4.459974 9.125146 6.888095 33 H 10.820692 3.470945 4.588856 9.297416 8.063597 34 H 10.079715 3.526376 4.870224 9.379869 7.513645 35 H 10.851034 4.007129 6.055712 10.578720 7.033429 36 O 12.570045 6.509109 8.410635 12.799813 9.053458 37 O 10.192476 5.133273 6.974174 10.910451 6.809585 38 O 11.130696 5.517461 7.022739 11.210924 8.446243 39 H 12.033364 6.361743 7.826558 12.048109 9.393476 40 H 10.660214 6.045299 7.851719 11.641190 7.326144 21 22 23 24 25 21 H 0.000000 22 H 2.858152 0.000000 23 C 9.005844 9.989874 0.000000 24 C 10.423006 11.425095 1.535361 0.000000 25 C 10.702083 11.998183 2.539534 1.504582 0.000000 26 C 11.338121 12.624766 3.624935 2.510237 1.322863 27 P 12.027957 13.584263 5.149933 4.178586 2.749417 28 H 8.055016 9.280731 2.162871 2.822228 2.837924 29 H 8.471084 9.162918 2.154243 2.782077 3.487974 30 H 9.122117 9.846104 1.086825 2.143492 3.452056 31 H 8.775659 9.995748 1.088150 2.158123 2.754362 32 H 10.785447 11.579341 2.163424 1.085382 2.135738 33 H 11.119558 12.098822 2.141258 1.087663 2.112689 34 H 10.542518 12.044869 2.840732 2.199810 1.077770 35 H 11.663796 12.747015 3.931698 2.756806 2.091100 36 O 13.455676 14.965537 6.341633 5.167612 3.853150 37 O 11.197923 12.803001 5.502117 4.867404 3.554451 38 O 11.812784 13.604637 5.244081 4.478874 2.989688 39 H 12.680539 14.506315 5.950658 5.074159 3.627843 40 H 11.733830 13.416157 6.446380 5.802746 4.458990 26 27 28 29 30 26 C 0.000000 27 P 1.778655 0.000000 28 H 3.353831 4.480660 0.000000 29 H 3.933247 5.427608 1.741115 0.000000 30 H 4.515633 6.129598 3.048707 2.498695 0.000000 31 H 3.986489 5.276761 2.504321 3.049223 1.745740 32 H 2.637618 4.415258 3.137985 2.567917 2.503106 33 H 3.159137 4.715218 3.823034 3.734987 2.397014 34 H 2.072999 2.895462 3.126825 4.135771 3.795687 35 H 1.077747 2.437734 3.656983 3.799833 4.680190 36 O 2.764825 1.457364 5.832562 6.581366 7.243643 37 O 2.628245 1.591050 4.198771 5.289549 6.531665 38 O 2.694682 1.600023 4.747651 6.000163 6.257801 39 H 3.326198 2.133689 5.645300 6.836489 6.917001 40 H 3.492313 2.148268 5.081825 6.189587 7.480778 31 32 33 34 35 31 H 0.000000 32 H 3.056545 0.000000 33 H 2.491515 1.744840 0.000000 34 H 2.621183 3.076423 2.544041 0.000000 35 H 4.533402 2.433527 3.445748 3.040082 0.000000 36 O 6.535353 5.247543 5.550080 4.082761 3.059096 37 O 5.661368 5.026638 5.642603 3.714476 3.053392 38 O 5.036918 5.053849 4.842991 2.527849 3.664787 39 H 5.707693 5.649108 5.276327 3.139070 4.238287 40 H 6.571138 5.947627 6.546357 4.551273 3.857775 36 37 38 39 40 36 O 0.000000 37 O 2.565249 0.000000 38 O 2.538871 2.508357 0.000000 39 H 2.539568 3.229685 0.950811 0.000000 40 H 2.688942 0.951558 2.914287 3.462043 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.022715 -0.771655 0.089605 2 6 0 -6.164913 -1.757348 1.240016 3 8 0 -7.037752 0.186126 0.092820 4 7 0 -0.424652 1.322141 -0.132579 5 6 0 -1.375146 0.422270 -0.421021 6 6 0 -2.701999 0.584895 0.011096 7 7 0 -3.337887 1.562456 0.748914 8 6 0 -4.554903 1.163189 0.817220 9 7 0 -4.784438 -0.026738 0.171757 10 6 0 -3.582706 -0.403310 -0.351569 11 7 0 -3.297900 -1.496103 -1.059151 12 6 0 -2.033374 -1.534229 -1.400954 13 7 0 -1.070740 -0.656229 -1.131625 14 1 0 -5.993795 -1.303729 -0.852435 15 1 0 -7.091231 -2.317681 1.144082 16 1 0 -5.343119 -2.462938 1.232713 17 6 0 0.957648 1.203238 -0.551971 18 1 0 -0.709477 2.116093 0.394736 19 1 0 -5.350765 1.682771 1.306106 20 1 0 -1.724398 -2.385855 -1.980363 21 1 0 -6.173873 -1.230649 2.187872 22 1 0 -7.880904 -0.245183 0.118105 23 6 0 1.746451 2.415193 -0.066352 24 6 0 3.215740 2.400697 -0.511675 25 6 0 4.018020 1.294951 0.118754 26 6 0 4.710680 0.384437 -0.545438 27 15 0 5.687781 -0.886792 0.224540 28 1 0 1.380435 0.285614 -0.160884 29 1 0 1.006372 1.135779 -1.633561 30 1 0 1.279909 3.318976 -0.449371 31 1 0 1.696209 2.471798 1.019163 32 1 0 3.276906 2.334634 -1.593317 33 1 0 3.666508 3.349097 -0.228201 34 1 0 4.019418 1.270992 1.196257 35 1 0 4.730983 0.383524 -1.622994 36 8 0 7.058947 -1.043454 -0.243723 37 8 0 4.775271 -2.177003 0.039818 38 8 0 5.615309 -0.595370 1.796130 39 1 0 6.481101 -0.426703 2.151088 40 1 0 5.251411 -2.989692 0.175059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6658512 0.0746052 0.0706560 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.7246914997 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001354 0.000078 -0.000074 Ang= 0.16 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39978043 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489873 0.000180023 0.000032928 2 6 0.000174150 0.000008061 -0.000069667 3 8 0.000579598 -0.000417151 0.000134481 4 7 -0.000018438 0.000120059 -0.000125659 5 6 -0.000203719 -0.000333979 0.000742346 6 6 -0.000391535 0.000456324 -0.000140104 7 7 -0.000246648 -0.000577605 -0.000203850 8 6 0.000107686 0.000652285 0.000262067 9 7 -0.000197666 0.000150247 -0.000496007 10 6 0.000643750 0.000085917 0.000089539 11 7 0.000203542 -0.000539745 0.000804574 12 6 -0.001360246 0.000432455 -0.000854007 13 7 0.001182744 0.000017493 -0.000412399 14 1 0.000060582 -0.000128530 0.000093396 15 1 0.000036725 0.000019276 0.000017896 16 1 0.000000880 -0.000014719 0.000001887 17 6 0.000258461 -0.000108282 0.000010687 18 1 0.000039993 -0.000011676 0.000019212 19 1 -0.000028683 0.000042901 -0.000052545 20 1 -0.000059408 0.000177501 0.000203172 21 1 -0.000034919 -0.000047370 -0.000107972 22 1 -0.000153215 -0.000114803 0.000025599 23 6 -0.000047417 0.000029932 0.000113399 24 6 0.000338376 -0.000006261 0.000004748 25 6 -0.000728695 0.000205844 0.000121035 26 6 -0.000371467 -0.000901733 -0.000616929 27 15 0.000810142 0.000688180 0.000491033 28 1 -0.000046529 -0.000052083 -0.000016694 29 1 -0.000052508 0.000010919 -0.000000068 30 1 -0.000089076 0.000037904 -0.000050309 31 1 0.000081027 -0.000006082 -0.000074074 32 1 0.000075785 0.000039567 0.000009987 33 1 -0.000019212 0.000113295 0.000032050 34 1 -0.000062172 -0.000046091 -0.000000518 35 1 0.000446119 -0.000026462 0.000184766 36 8 -0.000209667 -0.000036411 0.000434250 37 8 -0.000024667 0.000239563 0.000217669 38 8 -0.000081619 -0.000136879 -0.000052254 39 1 -0.000044854 -0.000055030 -0.000139054 40 1 -0.000077329 -0.000146854 -0.000634610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360246 RMS 0.000338265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979915 RMS 0.000182598 Search for a local minimum. Step number 11 out of a maximum of 216 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 10 11 DE= -5.45D-05 DEPred=-4.73D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 3.6124D+00 1.9792D-01 Trust test= 1.15D+00 RLast= 6.60D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00231 0.00280 0.00302 0.00602 Eigenvalues --- 0.01305 0.01329 0.01397 0.01532 0.01699 Eigenvalues --- 0.01772 0.01851 0.01919 0.02071 0.02079 Eigenvalues --- 0.02207 0.02295 0.02444 0.02549 0.02745 Eigenvalues --- 0.03096 0.03289 0.03386 0.03908 0.04005 Eigenvalues --- 0.04507 0.04713 0.05082 0.05199 0.05406 Eigenvalues --- 0.05471 0.05587 0.05637 0.06411 0.07293 Eigenvalues --- 0.08363 0.08564 0.09231 0.09497 0.10785 Eigenvalues --- 0.12216 0.12584 0.12917 0.13378 0.14642 Eigenvalues --- 0.15348 0.15923 0.15991 0.15999 0.16000 Eigenvalues --- 0.16003 0.16042 0.16071 0.16161 0.16343 Eigenvalues --- 0.16741 0.18810 0.19381 0.20755 0.21140 Eigenvalues --- 0.21810 0.21926 0.21980 0.22025 0.22122 Eigenvalues --- 0.22863 0.23794 0.24624 0.24904 0.24935 Eigenvalues --- 0.25186 0.26057 0.27522 0.28138 0.28457 Eigenvalues --- 0.28957 0.32493 0.33666 0.33731 0.33756 Eigenvalues --- 0.33777 0.33789 0.33819 0.33821 0.33851 Eigenvalues --- 0.33908 0.34205 0.38018 0.38304 0.38469 Eigenvalues --- 0.38476 0.38521 0.39978 0.40987 0.41375 Eigenvalues --- 0.42179 0.43738 0.43876 0.44872 0.47790 Eigenvalues --- 0.48632 0.48891 0.49637 0.49734 0.51638 Eigenvalues --- 0.53747 0.58030 0.59994 0.60948 0.62281 Eigenvalues --- 0.68139 0.68560 0.70440 0.75472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.27957679D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25433 -0.95200 -0.19688 -0.10545 Iteration 1 RMS(Cart)= 0.01526130 RMS(Int)= 0.00010539 Iteration 2 RMS(Cart)= 0.00015821 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87540 -0.00002 -0.00025 -0.00010 -0.00034 2.87506 R2 2.63727 0.00039 -0.00081 0.00061 -0.00020 2.63707 R3 2.73520 0.00044 0.00104 0.00087 0.00191 2.73711 R4 2.04525 -0.00004 0.00027 -0.00007 0.00020 2.04546 R5 2.05385 0.00002 0.00035 0.00007 0.00042 2.05426 R6 2.04689 -0.00001 0.00017 -0.00003 0.00014 2.04703 R7 2.04922 -0.00008 0.00026 -0.00016 0.00009 2.04931 R8 1.79033 -0.00005 0.00074 -0.00008 0.00066 1.79099 R9 2.53280 -0.00018 0.00089 -0.00021 0.00069 2.53349 R10 2.73898 -0.00018 0.00039 -0.00042 -0.00003 2.73895 R11 1.87982 -0.00001 -0.00006 -0.00003 -0.00009 1.87973 R12 2.65485 -0.00032 0.00358 -0.00093 0.00264 2.65750 R13 2.50756 0.00048 -0.00510 0.00080 -0.00429 2.50327 R14 2.60779 0.00006 -0.00102 0.00026 -0.00077 2.60702 R15 2.59362 0.00033 -0.00301 0.00078 -0.00225 2.59138 R16 2.42387 -0.00011 0.00182 -0.00014 0.00168 2.42555 R17 2.59467 0.00010 -0.00166 0.00004 -0.00161 2.59306 R18 2.01977 -0.00006 -0.00014 -0.00013 -0.00027 2.01950 R19 2.57713 -0.00014 0.00080 -0.00016 0.00064 2.57777 R20 2.51836 -0.00031 0.00248 -0.00079 0.00169 2.52006 R21 2.47641 0.00084 -0.00455 0.00134 -0.00320 2.47321 R22 2.51418 -0.00098 0.00471 -0.00215 0.00257 2.51675 R23 2.03218 -0.00011 -0.00009 -0.00026 -0.00035 2.03183 R24 2.88261 0.00001 -0.00031 0.00005 -0.00026 2.88234 R25 2.04731 -0.00007 0.00047 -0.00010 0.00038 2.04768 R26 2.04995 -0.00001 0.00035 -0.00001 0.00034 2.05029 R27 2.90141 -0.00010 0.00066 -0.00025 0.00041 2.90182 R28 2.05380 0.00002 0.00027 0.00005 0.00032 2.05413 R29 2.05631 -0.00008 0.00064 -0.00017 0.00047 2.05678 R30 2.84325 -0.00033 0.00108 -0.00077 0.00031 2.84356 R31 2.05107 -0.00001 0.00026 -0.00002 0.00024 2.05131 R32 2.05539 0.00003 -0.00019 0.00012 -0.00007 2.05532 R33 2.49985 0.00008 -0.00019 0.00012 -0.00006 2.49979 R34 2.03669 -0.00001 -0.00014 -0.00008 -0.00022 2.03647 R35 3.36117 0.00069 -0.00031 0.00214 0.00183 3.36300 R36 2.03665 -0.00013 0.00051 -0.00032 0.00019 2.03683 R37 2.75402 -0.00026 0.00083 -0.00025 0.00057 2.75459 R38 3.00665 -0.00013 0.00215 -0.00018 0.00197 3.00862 R39 3.02360 -0.00020 0.00041 -0.00029 0.00012 3.02373 R40 1.79818 -0.00008 0.00052 -0.00007 0.00044 1.79863 R41 1.79677 -0.00002 0.00016 0.00001 0.00017 1.79694 A1 1.95505 -0.00014 0.00044 -0.00011 0.00033 1.95538 A2 1.95027 -0.00015 -0.00101 -0.00010 -0.00111 1.94916 A3 1.91995 -0.00000 0.00073 -0.00119 -0.00046 1.91949 A4 1.84304 0.00044 -0.00147 0.00267 0.00119 1.84424 A5 1.93781 -0.00012 0.00106 -0.00137 -0.00031 1.93750 A6 1.85413 -0.00001 0.00017 0.00024 0.00041 1.85454 A7 1.92505 0.00008 0.00004 0.00040 0.00044 1.92550 A8 1.92409 0.00001 -0.00018 0.00004 -0.00014 1.92395 A9 1.92515 -0.00015 0.00033 -0.00076 -0.00043 1.92473 A10 1.88620 -0.00003 -0.00014 0.00000 -0.00014 1.88606 A11 1.89707 0.00004 -0.00018 0.00019 0.00001 1.89708 A12 1.90557 0.00005 0.00012 0.00014 0.00027 1.90584 A13 1.91231 0.00033 -0.00141 0.00139 -0.00002 1.91229 A14 2.16395 -0.00007 -0.00030 -0.00025 -0.00054 2.16341 A15 2.03408 -0.00000 0.00058 0.00003 0.00061 2.03469 A16 2.08510 0.00008 -0.00029 0.00022 -0.00008 2.08502 A17 2.12452 0.00006 -0.00207 0.00048 -0.00159 2.12294 A18 2.09238 -0.00019 0.00170 -0.00078 0.00092 2.09329 A19 2.06628 0.00013 0.00037 0.00030 0.00067 2.06695 A20 2.32081 0.00007 0.00005 0.00016 0.00022 2.32103 A21 2.02798 -0.00004 -0.00027 -0.00015 -0.00042 2.02756 A22 1.93439 -0.00003 0.00023 -0.00001 0.00021 1.93460 A23 1.81850 -0.00010 0.00009 -0.00035 -0.00029 1.81821 A24 1.98597 0.00019 -0.00072 0.00058 -0.00017 1.98580 A25 2.18897 -0.00013 -0.00064 -0.00074 -0.00140 2.18757 A26 2.10813 -0.00006 0.00159 -0.00007 0.00150 2.10963 A27 2.23410 0.00014 0.00084 0.00056 0.00139 2.23549 A28 2.20183 -0.00008 -0.00031 -0.00050 -0.00082 2.20101 A29 1.84667 -0.00007 -0.00022 -0.00017 -0.00041 1.84626 A30 1.83924 0.00000 0.00069 -0.00003 0.00065 1.83990 A31 2.20629 -0.00005 -0.00071 -0.00010 -0.00081 2.20548 A32 2.23762 0.00004 0.00003 0.00013 0.00017 2.23779 A33 1.94826 -0.00008 0.00133 -0.00019 0.00115 1.94942 A34 2.24744 0.00013 -0.00101 0.00037 -0.00070 2.24674 A35 2.02731 0.00002 0.00157 -0.00005 0.00144 2.02874 A36 2.00843 -0.00015 -0.00037 -0.00029 -0.00073 2.00770 A37 2.07008 -0.00010 0.00032 -0.00022 0.00012 2.07019 A38 1.91333 -0.00011 0.00025 -0.00025 -0.00001 1.91332 A39 1.91475 0.00002 -0.00027 0.00001 -0.00026 1.91449 A40 1.91393 0.00008 -0.00047 0.00056 0.00009 1.91402 A41 1.93502 0.00005 -0.00025 -0.00011 -0.00037 1.93465 A42 1.92154 -0.00003 0.00178 -0.00024 0.00154 1.92308 A43 1.86473 -0.00001 -0.00107 0.00005 -0.00101 1.86372 A44 1.97688 0.00004 0.00113 -0.00032 0.00081 1.97769 A45 1.90342 0.00002 -0.00033 0.00029 -0.00004 1.90338 A46 1.91244 -0.00002 0.00068 0.00004 0.00071 1.91315 A47 1.89276 -0.00007 -0.00041 -0.00018 -0.00059 1.89217 A48 1.91136 -0.00000 0.00005 0.00003 0.00007 1.91143 A49 1.86344 0.00003 -0.00127 0.00018 -0.00109 1.86236 A50 1.97761 0.00014 -0.00106 0.00024 -0.00082 1.97680 A51 1.92149 -0.00004 0.00052 0.00049 0.00101 1.92250 A52 1.88891 0.00002 -0.00042 0.00032 -0.00011 1.88880 A53 1.92067 -0.00002 0.00031 0.00020 0.00052 1.92119 A54 1.88665 -0.00017 0.00155 -0.00155 0.00001 1.88666 A55 1.86444 0.00005 -0.00090 0.00026 -0.00065 1.86380 A56 2.18299 -0.00006 -0.00030 -0.00019 -0.00049 2.18250 A57 2.02187 -0.00004 0.00120 -0.00012 0.00108 2.02295 A58 2.07828 0.00010 -0.00087 0.00030 -0.00057 2.07771 A59 2.16786 -0.00028 0.00188 -0.00146 0.00042 2.16828 A60 2.10883 0.00027 -0.00162 0.00165 0.00003 2.10885 A61 2.00630 0.00001 -0.00018 -0.00020 -0.00039 2.00591 A62 2.04271 -0.00012 0.00231 -0.00128 0.00103 2.04374 A63 1.78672 0.00008 -0.00249 0.00066 -0.00184 1.78488 A64 1.84434 -0.00010 -0.00005 -0.00014 -0.00020 1.84415 A65 1.99888 -0.00012 -0.00004 -0.00028 -0.00032 1.99856 A66 1.95821 -0.00015 0.00248 -0.00122 0.00125 1.95946 A67 1.80879 0.00050 -0.00313 0.00287 -0.00027 1.80852 A68 1.97044 -0.00009 -0.00142 -0.00068 -0.00210 1.96834 A69 1.93666 -0.00024 0.00567 -0.00167 0.00399 1.94065 D1 1.09807 -0.00021 0.00100 -0.00198 -0.00098 1.09708 D2 -3.10350 -0.00019 0.00073 -0.00170 -0.00096 -3.10447 D3 -0.99774 -0.00021 0.00099 -0.00199 -0.00100 -0.99874 D4 -3.12104 0.00015 -0.00127 0.00127 -0.00000 -3.12104 D5 -1.03942 0.00017 -0.00153 0.00155 0.00002 -1.03940 D6 1.06635 0.00015 -0.00128 0.00126 -0.00002 1.06633 D7 -1.06606 0.00004 -0.00121 0.00074 -0.00047 -1.06653 D8 1.01556 0.00007 -0.00148 0.00102 -0.00045 1.01510 D9 3.12132 0.00004 -0.00122 0.00073 -0.00049 3.12083 D10 -0.92774 0.00007 -0.00177 0.00153 -0.00024 -0.92799 D11 -3.05448 0.00005 0.00018 -0.00002 0.00016 -3.05432 D12 1.22636 -0.00013 0.00027 -0.00111 -0.00083 1.22553 D13 -1.56195 -0.00006 -0.01393 -0.00340 -0.01734 -1.57929 D14 1.53752 -0.00012 -0.00354 -0.00739 -0.01092 1.52660 D15 0.56786 -0.00003 -0.01494 -0.00187 -0.01681 0.55105 D16 -2.61585 -0.00010 -0.00455 -0.00586 -0.01040 -2.62625 D17 2.62717 0.00004 -0.01436 -0.00205 -0.01641 2.61076 D18 -0.55654 -0.00003 -0.00396 -0.00604 -0.01000 -0.56654 D19 3.14085 0.00001 -0.00102 0.00151 0.00050 3.14135 D20 0.00008 -0.00003 0.00332 -0.00248 0.00084 0.00092 D21 -0.01139 0.00002 -0.00275 0.00166 -0.00109 -0.01248 D22 3.13103 -0.00003 0.00158 -0.00233 -0.00074 3.13029 D23 3.12571 -0.00002 -0.00301 -0.00070 -0.00371 3.12199 D24 -1.02873 -0.00003 -0.00335 -0.00100 -0.00434 -1.03307 D25 1.01418 0.00002 -0.00507 -0.00060 -0.00567 1.00851 D26 -0.00495 -0.00003 -0.00124 -0.00085 -0.00209 -0.00704 D27 2.12380 -0.00003 -0.00157 -0.00115 -0.00272 2.12108 D28 -2.11648 0.00002 -0.00329 -0.00075 -0.00405 -2.12052 D29 -0.00119 0.00004 -0.00037 0.00179 0.00142 0.00023 D30 3.13848 -0.00000 0.00244 -0.00143 0.00101 3.13949 D31 3.13959 0.00008 -0.00464 0.00572 0.00108 3.14067 D32 -0.00393 0.00004 -0.00183 0.00250 0.00067 -0.00326 D33 3.13929 0.00007 -0.00257 0.00295 0.00038 3.13967 D34 -0.00151 0.00003 0.00162 -0.00091 0.00071 -0.00079 D35 3.13855 0.00013 -0.00690 0.00863 0.00172 3.14027 D36 -0.00119 0.00017 -0.00960 0.01172 0.00212 0.00092 D37 -3.13910 0.00002 0.00093 -0.00016 0.00077 -3.13833 D38 0.00939 -0.00003 0.00019 -0.00105 -0.00086 0.00853 D39 0.00098 -0.00001 0.00314 -0.00268 0.00045 0.00144 D40 -3.13371 -0.00006 0.00239 -0.00357 -0.00118 -3.13489 D41 0.00096 -0.00026 0.01268 -0.01667 -0.00399 -0.00304 D42 -3.12432 -0.00000 0.00066 -0.00053 0.00013 -3.12418 D43 3.10587 0.00020 -0.00244 0.01219 0.00976 3.11563 D44 -0.00038 0.00026 -0.01116 0.01555 0.00439 0.00401 D45 -0.05120 -0.00004 0.00893 -0.00313 0.00581 -0.04539 D46 3.12573 0.00002 0.00021 0.00023 0.00044 3.12617 D47 -3.10749 -0.00008 -0.00431 -0.00367 -0.00797 -3.11546 D48 0.02703 -0.00004 -0.00355 -0.00276 -0.00631 0.02073 D49 -0.00038 -0.00013 0.00423 -0.00691 -0.00269 -0.00307 D50 3.13414 -0.00009 0.00499 -0.00601 -0.00102 3.13312 D51 -0.00804 -0.00005 0.00152 -0.00194 -0.00041 -0.00845 D52 -3.14116 -0.00011 0.00061 -0.00302 -0.00241 3.13961 D53 0.00162 0.00014 -0.00187 0.00399 0.00212 0.00373 D54 -3.13635 -0.00022 0.00327 -0.00637 -0.00308 -3.13944 D55 0.00293 -0.00014 0.00034 -0.00269 -0.00235 0.00057 D56 3.14093 0.00022 -0.00479 0.00757 0.00280 -3.13946 D57 -3.10369 -0.00001 0.01745 -0.00695 0.01050 -3.09319 D58 -0.99426 -0.00006 0.01744 -0.00719 0.01025 -0.98401 D59 1.03970 -0.00003 0.01611 -0.00679 0.00932 1.04902 D60 1.06292 0.00001 0.01779 -0.00672 0.01107 1.07399 D61 -3.11084 -0.00004 0.01778 -0.00696 0.01081 -3.10002 D62 -1.07687 -0.00000 0.01645 -0.00656 0.00988 -1.06699 D63 -0.99677 0.00000 0.01815 -0.00657 0.01158 -0.98519 D64 1.11266 -0.00004 0.01814 -0.00681 0.01133 1.12399 D65 -3.13656 -0.00001 0.01681 -0.00641 0.01040 -3.12616 D66 -1.16754 -0.00010 0.01274 -0.01492 -0.00218 -1.16973 D67 0.99167 -0.00005 0.01278 -0.01410 -0.00133 0.99034 D68 3.02358 0.00001 0.01174 -0.01335 -0.00161 3.02197 D69 3.00020 -0.00010 0.01271 -0.01495 -0.00224 2.99796 D70 -1.12378 -0.00005 0.01275 -0.01413 -0.00138 -1.12516 D71 0.90814 0.00001 0.01171 -0.01337 -0.00166 0.90648 D72 0.97285 -0.00010 0.01443 -0.01507 -0.00065 0.97220 D73 3.13206 -0.00004 0.01447 -0.01426 0.00021 3.13227 D74 -1.11921 0.00001 0.01343 -0.01350 -0.00007 -1.11928 D75 2.17310 0.00002 -0.01510 -0.00166 -0.01677 2.15634 D76 -0.97910 0.00002 -0.01236 -0.00156 -0.01392 -0.99302 D77 0.01344 -0.00003 -0.01526 -0.00264 -0.01790 -0.00445 D78 -3.13876 -0.00003 -0.01252 -0.00253 -0.01505 3.12938 D79 -2.01673 0.00001 -0.01523 -0.00218 -0.01741 -2.03414 D80 1.11425 0.00002 -0.01249 -0.00207 -0.01456 1.09970 D81 3.11102 0.00002 0.00273 0.00006 0.00279 3.11381 D82 -0.00828 0.00006 -0.00146 0.00094 -0.00052 -0.00881 D83 -0.01965 0.00002 -0.00010 -0.00004 -0.00015 -0.01980 D84 -3.13895 0.00005 -0.00430 0.00083 -0.00346 3.14077 D85 -2.26697 0.00041 0.02042 0.01157 0.03198 -2.23499 D86 1.81548 0.00058 0.02095 0.01224 0.03319 1.84866 D87 -0.07286 0.00004 0.02530 0.00892 0.03422 -0.03864 D88 0.85351 0.00038 0.02437 0.01076 0.03512 0.88863 D89 -1.34723 0.00055 0.02490 0.01143 0.03633 -1.31090 D90 3.04762 0.00001 0.02925 0.00811 0.03736 3.08499 D91 2.85637 -0.00044 -0.02204 -0.01130 -0.03334 2.82303 D92 0.62743 -0.00027 -0.02308 -0.01000 -0.03308 0.59436 D93 -1.51143 -0.00036 -0.02395 -0.01031 -0.03426 -1.54569 D94 -2.08014 0.00023 0.00116 0.00150 0.00266 -2.07748 D95 0.16504 -0.00010 0.00576 -0.00107 0.00469 0.16974 D96 2.33065 -0.00001 0.00507 -0.00023 0.00484 2.33549 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.101698 0.001800 NO RMS Displacement 0.015246 0.001200 NO Predicted change in Energy=-6.272172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.748419 -4.136095 1.958719 2 6 0 7.609913 -3.409231 2.980581 3 8 0 6.302560 -5.370406 2.433101 4 7 0 2.545638 -0.450605 -0.171474 5 6 0 3.782205 -0.968275 -0.154281 6 6 0 4.147465 -1.975810 0.756269 7 7 0 3.459884 -2.637610 1.752506 8 6 0 4.322688 -3.451946 2.242321 9 7 0 5.552213 -3.385549 1.636715 10 6 0 5.440172 -2.425878 0.673783 11 7 0 6.374854 -1.994978 -0.174194 12 6 0 5.915016 -1.060829 -0.967154 13 7 0 4.694416 -0.529691 -1.008841 14 1 0 7.293190 -4.250876 1.030463 15 1 0 8.510310 -3.981068 3.190363 16 1 0 7.908576 -2.440889 2.597789 17 6 0 2.115429 0.587880 -1.086464 18 1 0 1.897906 -0.823419 0.484955 19 1 0 4.137828 -4.146276 3.033396 20 1 0 6.609690 -0.661455 -1.684074 21 1 0 7.061139 -3.273051 3.905963 22 1 0 7.042279 -5.880793 2.734027 23 6 0 0.645276 0.910952 -0.840035 24 6 0 0.081679 1.957203 -1.812510 25 6 0 0.683105 3.324231 -1.628722 26 6 0 1.291768 4.019856 -2.575037 27 15 0 1.960117 5.652971 -2.344170 28 1 0 2.731450 1.469426 -0.953964 29 1 0 2.259422 0.255907 -2.109309 30 1 0 0.060354 0.000093 -0.938844 31 1 0 0.513913 1.257657 0.183269 32 1 0 0.215966 1.625758 -2.837420 33 1 0 -0.990228 2.034408 -1.645215 34 1 0 0.591691 3.750191 -0.643055 35 1 0 1.399896 3.621263 -3.570619 36 8 0 1.554577 6.677400 -3.298568 37 8 0 3.526995 5.374145 -2.300511 38 8 0 1.606787 6.055116 -0.836285 39 1 0 1.055343 6.829242 -0.807207 40 1 0 4.045100 6.157028 -2.457267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521415 0.000000 3 O 1.395475 2.419734 0.000000 4 N 5.981967 6.658514 6.715856 0.000000 5 C 4.826829 5.516971 5.694338 1.340663 0.000000 6 C 3.588548 4.357844 4.356544 2.398502 1.406287 7 N 3.619730 4.396170 4.001524 3.052955 2.554683 8 C 2.536269 3.369377 2.763472 4.241741 3.493487 9 N 1.448418 2.457777 2.266475 4.574160 3.490531 10 C 2.507471 3.316033 3.536829 3.604788 2.357785 11 N 3.045202 3.671252 4.265763 4.128922 2.788610 12 C 4.325800 4.896149 5.503124 3.515422 2.284340 13 N 5.102106 5.719035 6.153504 2.307528 1.324672 14 H 1.082410 2.147473 2.049899 6.198868 4.950363 15 H 2.155282 1.087070 2.716222 7.703469 6.528287 16 H 2.151301 1.083243 3.344918 6.355404 5.173917 17 C 7.283796 7.918782 8.088299 1.449392 2.463479 18 H 6.055847 6.748452 6.623545 0.994709 1.995042 19 H 2.823158 3.549845 2.558304 5.144341 4.515245 20 H 5.036101 5.505427 6.262561 4.341536 3.229407 21 H 2.152765 1.084449 2.672763 6.706821 5.705171 22 H 1.931690 2.547864 0.947753 7.625528 6.565306 23 C 8.399646 9.042525 9.064973 2.431498 3.720494 24 C 9.787536 10.413772 10.508017 3.815970 5.000204 25 C 10.262272 10.703544 11.120854 4.454434 5.495818 26 C 10.809696 11.223867 11.762929 5.228224 6.078140 27 P 11.716164 11.933008 12.774739 6.505158 7.208087 28 H 7.486095 7.942376 8.426644 2.081666 2.772357 29 H 7.482621 8.244269 8.284676 2.082374 2.763987 30 H 8.380580 9.164127 8.898169 2.639814 3.924978 31 H 8.432902 8.941924 9.083028 2.678041 3.968683 32 H 9.943583 10.671022 10.666365 4.104378 5.162006 33 H 10.533285 11.180054 11.164618 4.566130 5.832247 34 H 10.337700 10.660371 11.192053 4.656928 5.716835 35 H 10.925057 11.441607 11.871431 5.426510 6.197630 36 O 13.097585 13.335476 14.161391 7.846615 8.561846 37 O 10.907029 11.032128 12.064669 6.278820 6.700577 38 O 11.751987 11.839757 12.778174 6.606649 7.384145 39 H 12.660966 12.733266 13.669832 7.457969 8.286336 40 H 11.522033 11.566823 12.723740 7.150807 7.492850 6 7 8 9 10 6 C 0.000000 7 N 1.379577 0.000000 8 C 2.101911 1.283548 0.000000 9 N 2.176204 2.225008 1.372188 0.000000 10 C 1.371298 2.264954 2.182178 1.364096 0.000000 11 N 2.414000 3.552774 3.489082 2.426895 1.333556 12 C 2.632796 3.988792 4.307398 3.509427 2.186666 13 N 2.346493 3.686790 4.387233 3.986315 2.642518 14 H 3.891875 4.221162 3.306172 2.036500 2.625169 15 H 5.383334 5.420251 4.326076 3.393936 4.263512 16 H 4.213485 4.532556 3.742618 2.714497 3.129703 17 C 3.754643 4.502343 5.680933 5.917375 4.820283 18 H 2.542073 2.708827 3.984603 4.609232 3.892452 19 H 3.145842 2.091976 1.068675 2.128358 3.197443 20 H 3.707473 5.063254 5.332335 4.423413 3.168667 21 H 4.482510 4.243843 3.209178 2.727453 3.713788 22 H 5.247892 4.931043 3.679300 3.106547 4.329872 23 C 4.811124 5.218771 6.485303 6.976549 6.034659 24 C 6.212716 6.725616 7.980395 8.388617 7.355712 25 C 6.766123 7.395049 8.610931 8.910244 7.809928 26 C 7.429712 8.231051 9.392617 9.525244 8.325358 27 P 8.520300 9.368339 10.465045 10.509302 9.299818 28 H 4.098737 4.972256 6.080146 6.183777 5.015987 29 H 4.093508 4.972641 6.077987 6.175384 5.005471 30 H 4.845831 5.075198 6.340653 6.946696 6.117871 31 H 4.897585 5.129751 6.397408 7.004022 6.170661 32 H 6.429820 7.054553 8.273574 8.579429 7.485762 33 H 6.945852 7.292170 8.569720 9.107718 8.162227 34 H 6.883947 7.400624 8.609095 8.984593 7.961511 35 H 7.589356 8.470696 9.610581 9.667133 8.420611 36 O 9.901657 10.766287 11.872976 11.899624 10.665228 37 O 7.984406 8.978846 9.958431 9.815065 8.564288 38 O 8.572459 9.257391 10.355586 10.526550 9.428807 39 H 9.462274 10.097288 11.210620 11.425259 10.347816 40 H 8.745305 9.767820 10.700261 10.492514 9.242076 11 12 13 14 15 11 N 0.000000 12 C 1.308766 0.000000 13 N 2.380667 1.331808 0.000000 14 H 2.717281 4.008270 4.975902 0.000000 15 H 4.452524 5.705110 6.641262 2.493862 0.000000 16 H 3.199224 4.311341 5.195314 2.472097 1.756524 17 C 5.064198 4.143591 2.811790 7.396225 8.947683 18 H 4.674409 4.278103 3.184049 6.415148 7.811137 19 H 4.463296 5.355631 5.452445 3.738849 4.378417 20 H 2.028094 1.075196 2.035086 4.551903 6.196154 21 H 4.330374 5.473097 6.105956 3.046062 1.764502 22 H 4.899262 6.180737 6.939439 2.371016 2.443831 23 C 6.458780 5.627987 4.301102 8.621948 10.101223 24 C 7.609722 6.622007 5.301685 9.931195 11.460088 25 C 7.925002 6.858522 5.597105 10.399362 11.741214 26 C 8.232863 7.055004 5.893162 10.836129 12.221373 27 P 9.093394 7.912807 6.890922 11.743764 12.897704 28 H 5.087684 4.066627 2.802269 7.580848 8.959829 29 H 5.074242 4.049899 2.785209 7.450374 9.225620 30 H 6.666176 5.950078 4.664772 8.617587 10.212822 31 H 6.712529 5.989221 4.700249 8.776119 10.021437 32 H 7.624592 6.572277 5.295864 9.979100 11.686180 33 H 8.523162 7.597543 6.268552 10.736808 12.240465 34 H 8.165279 7.182531 5.939995 10.570138 11.712044 35 H 8.235780 7.006164 5.886169 10.856861 12.412264 36 O 10.402255 9.183088 8.188016 13.080497 14.286055 37 O 8.181412 6.992094 6.155207 10.859127 11.937468 38 O 9.379597 8.319534 7.274814 11.917776 12.829556 39 H 10.323021 9.267968 8.212028 12.847442 13.726613 40 H 8.780397 7.603584 6.872537 11.447218 12.434420 16 17 18 19 20 16 H 0.000000 17 C 7.503847 0.000000 18 H 6.573312 2.123309 0.000000 19 H 4.161327 6.593601 4.749019 0.000000 20 H 4.815376 4.702803 5.189588 6.364637 0.000000 21 H 1.766907 8.018177 6.660553 3.173270 6.186498 22 H 3.549925 8.984083 7.556450 3.396176 6.851879 23 C 8.706836 1.525271 2.516490 7.264774 6.225680 24 C 10.002713 2.557015 4.038426 8.785648 7.034827 25 C 10.164027 3.135796 4.811068 9.459330 7.142350 26 C 10.596297 3.830499 5.760926 10.307293 7.140643 27 P 11.194539 5.221215 7.067634 11.387971 7.869322 28 H 7.396495 1.083588 2.832388 7.029441 4.484914 29 H 7.832140 1.084966 2.832992 7.025314 4.466230 30 H 8.947667 2.142572 2.466165 7.042503 6.624712 31 H 8.613373 2.150739 2.517405 7.103413 6.657961 32 H 10.259404 2.784061 4.457080 9.119422 6.887761 33 H 10.826822 3.471275 4.587605 9.294472 8.063990 34 H 10.117774 3.538164 4.888406 9.404550 7.534099 35 H 10.824133 3.985527 6.037457 10.556701 7.003047 36 O 12.581078 6.503092 8.408044 12.803082 9.056464 37 O 10.211090 5.135637 6.987315 10.929872 6.805253 38 O 11.121489 5.496542 7.010326 11.200401 8.417844 39 H 12.020655 6.336905 7.806589 12.029711 9.366440 40 H 10.695991 6.051293 7.873612 11.675361 7.325753 21 22 23 24 25 21 H 0.000000 22 H 2.859040 0.000000 23 C 9.010753 9.991165 0.000000 24 C 10.429255 11.426073 1.535575 0.000000 25 C 10.716165 12.008545 2.539168 1.504745 0.000000 26 C 11.334703 12.620515 3.618489 2.510040 1.322829 27 P 12.031561 13.588384 5.145675 4.179700 2.750573 28 H 8.053333 9.284947 2.162636 2.827776 2.844525 29 H 8.467203 9.164754 2.155367 2.779400 3.482866 30 H 9.121217 9.839821 1.086997 2.143368 3.451615 31 H 8.789307 10.004169 1.088399 2.158547 2.753664 32 H 10.785543 11.575314 2.164441 1.085508 2.136348 33 H 11.126958 12.097493 2.141341 1.087627 2.112808 34 H 10.577015 12.073551 2.846568 2.200579 1.077654 35 H 11.639609 12.722976 3.920628 2.756400 2.091168 36 O 13.462502 14.973820 6.334282 5.163144 3.845984 37 O 11.215369 12.820976 5.509754 4.876869 3.569477 38 O 11.800574 13.592558 5.233253 4.480164 2.989796 39 H 12.662538 14.488918 5.932570 5.069066 3.619192 40 H 11.769179 13.447742 6.457209 5.810590 4.473728 26 27 28 29 30 26 C 0.000000 27 P 1.779622 0.000000 28 H 3.347426 4.475453 0.000000 29 H 3.914150 5.410457 1.740764 0.000000 30 H 4.511319 6.126913 3.048593 2.504262 0.000000 31 H 3.980333 5.272403 2.501123 3.050610 1.745372 32 H 2.637783 4.416310 3.146348 2.565609 2.504315 33 H 3.164503 4.720918 3.827260 3.733453 2.396064 34 H 2.072531 2.896024 3.142790 4.140199 3.799085 35 H 1.077846 2.438413 3.640099 3.768267 4.672631 36 O 2.766786 1.457667 5.831397 6.568616 7.237916 37 O 2.627871 1.592092 4.206295 5.276331 6.538515 38 O 2.695326 1.600088 4.723057 5.973052 6.250222 39 H 3.327727 2.136465 5.617696 6.808378 6.902508 40 H 3.487436 2.148027 5.095018 6.175188 7.489436 31 32 33 34 35 31 H 0.000000 32 H 3.057587 0.000000 33 H 2.491814 1.744492 0.000000 34 H 2.627087 3.077276 2.539824 0.000000 35 H 4.523635 2.433374 3.455139 3.039811 0.000000 36 O 6.525318 5.246296 5.546799 4.067856 3.072118 37 O 5.673914 5.030069 5.655843 3.741711 3.034851 38 O 5.024885 5.055506 4.854374 2.525953 3.666474 39 H 5.684782 5.648235 5.279872 3.118088 4.248093 40 H 6.591323 5.944677 6.558197 4.583696 3.829720 36 37 38 39 40 36 O 0.000000 37 O 2.566130 0.000000 38 O 2.540237 2.508960 0.000000 39 H 2.545422 3.233625 0.950898 0.000000 40 H 2.679791 0.951793 2.929734 3.480405 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.026514 -0.764765 0.082337 2 6 0 -6.170619 -1.757888 1.225860 3 8 0 -7.040304 0.194145 0.090815 4 7 0 -0.422810 1.317869 -0.129949 5 6 0 -1.372821 0.415902 -0.415100 6 6 0 -2.701988 0.584413 0.012174 7 7 0 -3.338744 1.569206 0.738781 8 6 0 -4.556706 1.170278 0.808927 9 7 0 -4.785676 -0.022908 0.171134 10 6 0 -3.581866 -0.405213 -0.344077 11 7 0 -3.295019 -1.504526 -1.042361 12 6 0 -2.031507 -1.546622 -1.380939 13 7 0 -1.067768 -0.666850 -1.114634 14 1 0 -5.997960 -1.290987 -0.863119 15 1 0 -7.097999 -2.316266 1.126368 16 1 0 -5.349953 -2.464837 1.213760 17 6 0 0.960699 1.194859 -0.544084 18 1 0 -0.708919 2.116595 0.389306 19 1 0 -5.352457 1.695766 1.291325 20 1 0 -1.720163 -2.404168 -1.949907 21 1 0 -6.178725 -1.237206 2.177099 22 1 0 -7.884315 -0.236460 0.112256 23 6 0 1.747640 2.412261 -0.069629 24 6 0 3.214888 2.401711 -0.522467 25 6 0 4.024989 1.304197 0.112718 26 6 0 4.703759 0.381093 -0.548362 27 15 0 5.688176 -0.883683 0.225147 28 1 0 1.382694 0.281835 -0.141008 29 1 0 1.012485 1.113518 -1.624757 30 1 0 1.275720 3.312289 -0.455380 31 1 0 1.702595 2.476077 1.015963 32 1 0 3.271937 2.328753 -1.604017 33 1 0 3.662410 3.354197 -0.247828 34 1 0 4.043030 1.295570 1.190187 35 1 0 4.705120 0.362332 -1.626044 36 8 0 7.064663 -1.026604 -0.232731 37 8 0 4.787940 -2.181725 0.026601 38 8 0 5.598498 -0.599787 1.797292 39 1 0 6.457446 -0.420591 2.163768 40 1 0 5.278422 -2.990298 0.134058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6675388 0.0746110 0.0706241 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.7050931535 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001084 0.000101 -0.000039 Ang= 0.12 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39984953 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482311 0.000560180 0.000067312 2 6 0.000323872 0.000033601 0.000072531 3 8 0.000619854 -0.000443541 0.000169450 4 7 0.000166983 0.000070999 -0.000258385 5 6 -0.001536516 -0.001156660 0.002212530 6 6 -0.001025388 0.000919713 -0.000466351 7 7 0.000367647 -0.000632376 0.000549056 8 6 -0.001126486 0.000589726 -0.000390545 9 7 0.000555300 0.000152606 -0.000533588 10 6 0.001340664 -0.000220202 -0.000426215 11 7 0.000627213 -0.001728822 0.001518135 12 6 -0.002280961 0.001834771 -0.000904528 13 7 0.002745327 0.000240776 -0.001567935 14 1 -0.000048723 -0.000102462 0.000087787 15 1 -0.000096390 0.000061152 -0.000040325 16 1 -0.000032971 -0.000077119 0.000040537 17 6 0.000583017 0.000132547 0.000023863 18 1 0.000074167 -0.000048087 0.000076805 19 1 0.000108524 -0.000035050 0.000016987 20 1 -0.000001587 0.000019738 -0.000022653 21 1 -0.000000273 -0.000036710 -0.000133153 22 1 -0.000455937 0.000154606 -0.000111823 23 6 -0.000431088 -0.000174957 0.000113633 24 6 0.000268019 0.000214955 0.000179965 25 6 -0.000589810 0.000133487 -0.000128530 26 6 -0.000018188 -0.000474840 -0.000473375 27 15 0.001062837 0.000296626 0.000677861 28 1 -0.000131708 -0.000121570 -0.000044379 29 1 -0.000245384 -0.000056576 0.000138435 30 1 -0.000011252 0.000089628 -0.000137524 31 1 0.000208201 -0.000032103 -0.000248690 32 1 0.000228769 0.000026797 0.000159485 33 1 -0.000031263 0.000098965 0.000056765 34 1 -0.000077647 -0.000153641 0.000091795 35 1 0.000257384 0.000081308 0.000201302 36 8 0.000105639 -0.000277252 0.000684613 37 8 -0.000644241 0.000802718 -0.000211351 38 8 -0.000351044 -0.000280017 -0.000191782 39 1 0.000172443 -0.000110420 -0.000410894 40 1 -0.000196693 -0.000352492 -0.000436822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745327 RMS 0.000638993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104738 RMS 0.000315904 Search for a local minimum. Step number 12 out of a maximum of 216 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 10 11 12 DE= -6.91D-05 DEPred=-6.27D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.6124D+00 3.6737D-01 Trust test= 1.10D+00 RLast= 1.22D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00245 0.00282 0.00302 0.00376 Eigenvalues --- 0.01310 0.01329 0.01402 0.01532 0.01698 Eigenvalues --- 0.01763 0.01851 0.01931 0.02035 0.02080 Eigenvalues --- 0.02211 0.02298 0.02445 0.02632 0.02745 Eigenvalues --- 0.03108 0.03320 0.03398 0.03915 0.04024 Eigenvalues --- 0.04515 0.04748 0.05128 0.05373 0.05450 Eigenvalues --- 0.05533 0.05590 0.05635 0.06401 0.07189 Eigenvalues --- 0.08375 0.08572 0.09247 0.09474 0.10720 Eigenvalues --- 0.12219 0.12575 0.12923 0.13317 0.14655 Eigenvalues --- 0.15319 0.15925 0.15994 0.15999 0.16000 Eigenvalues --- 0.16003 0.16040 0.16156 0.16268 0.16491 Eigenvalues --- 0.16795 0.18729 0.19435 0.20841 0.21195 Eigenvalues --- 0.21808 0.21957 0.21980 0.22067 0.22166 Eigenvalues --- 0.22782 0.23874 0.24642 0.24907 0.24996 Eigenvalues --- 0.25286 0.26103 0.27739 0.28140 0.28460 Eigenvalues --- 0.28953 0.32499 0.33638 0.33726 0.33743 Eigenvalues --- 0.33775 0.33790 0.33820 0.33823 0.33855 Eigenvalues --- 0.33910 0.34115 0.38079 0.38259 0.38465 Eigenvalues --- 0.38496 0.38552 0.40165 0.41001 0.41370 Eigenvalues --- 0.42093 0.43607 0.44340 0.44799 0.47795 Eigenvalues --- 0.48766 0.48946 0.49663 0.49729 0.51973 Eigenvalues --- 0.54290 0.58346 0.59991 0.62123 0.62390 Eigenvalues --- 0.68215 0.68934 0.70675 0.94439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-9.76304289D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53602 0.22671 -0.69179 -0.14097 0.07003 Iteration 1 RMS(Cart)= 0.01501767 RMS(Int)= 0.00009375 Iteration 2 RMS(Cart)= 0.00013593 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87506 0.00006 -0.00022 0.00010 -0.00012 2.87494 R2 2.63707 0.00022 -0.00063 0.00030 -0.00033 2.63674 R3 2.73711 -0.00019 0.00141 -0.00039 0.00102 2.73813 R4 2.04546 -0.00009 0.00030 -0.00016 0.00014 2.04560 R5 2.05426 -0.00012 0.00050 -0.00031 0.00019 2.05446 R6 2.04703 -0.00009 0.00026 -0.00024 0.00002 2.04705 R7 2.04931 -0.00012 0.00029 -0.00025 0.00004 2.04936 R8 1.79099 -0.00047 0.00093 -0.00072 0.00021 1.79120 R9 2.53349 -0.00042 0.00101 -0.00062 0.00039 2.53387 R10 2.73895 -0.00019 -0.00010 -0.00016 -0.00026 2.73869 R11 1.87973 0.00002 -0.00012 0.00006 -0.00005 1.87968 R12 2.65750 -0.00087 0.00221 -0.00155 0.00067 2.65816 R13 2.50327 0.00210 -0.00374 0.00234 -0.00141 2.50186 R14 2.60702 0.00018 -0.00019 0.00007 -0.00013 2.60690 R15 2.59138 0.00095 -0.00184 0.00134 -0.00050 2.59088 R16 2.42555 -0.00081 0.00170 -0.00099 0.00070 2.42626 R17 2.59306 0.00053 -0.00156 0.00077 -0.00078 2.59228 R18 2.01950 0.00002 -0.00017 0.00002 -0.00015 2.01935 R19 2.57777 -0.00047 0.00090 -0.00070 0.00021 2.57797 R20 2.52006 -0.00060 0.00127 -0.00092 0.00035 2.52041 R21 2.47321 0.00192 -0.00246 0.00185 -0.00061 2.47259 R22 2.51675 -0.00147 0.00264 -0.00184 0.00080 2.51755 R23 2.03183 0.00002 -0.00048 0.00025 -0.00022 2.03160 R24 2.88234 0.00001 -0.00015 -0.00007 -0.00021 2.88213 R25 2.04768 -0.00018 0.00065 -0.00043 0.00022 2.04790 R26 2.05029 -0.00015 0.00049 -0.00039 0.00010 2.05039 R27 2.90182 -0.00019 0.00054 -0.00044 0.00010 2.90192 R28 2.05413 -0.00006 0.00036 -0.00013 0.00023 2.05435 R29 2.05678 -0.00027 0.00072 -0.00064 0.00008 2.05685 R30 2.84356 -0.00044 0.00065 -0.00091 -0.00025 2.84330 R31 2.05131 -0.00013 0.00042 -0.00037 0.00005 2.05137 R32 2.05532 0.00005 0.00002 0.00010 0.00012 2.05544 R33 2.49979 0.00013 -0.00008 0.00014 0.00006 2.49984 R34 2.03647 0.00003 -0.00032 0.00008 -0.00024 2.03623 R35 3.36300 0.00014 0.00254 0.00001 0.00255 3.36555 R36 2.03683 -0.00019 0.00014 -0.00028 -0.00014 2.03670 R37 2.75459 -0.00067 0.00134 -0.00085 0.00049 2.75508 R38 3.00862 -0.00092 0.00178 -0.00100 0.00078 3.00940 R39 3.02373 -0.00063 0.00028 -0.00064 -0.00036 3.02336 R40 1.79863 -0.00033 0.00074 -0.00048 0.00026 1.79888 R41 1.79694 -0.00020 0.00051 -0.00037 0.00014 1.79708 A1 1.95538 -0.00005 0.00038 0.00005 0.00043 1.95581 A2 1.94916 0.00010 -0.00140 0.00087 -0.00053 1.94863 A3 1.91949 -0.00003 0.00048 -0.00042 0.00006 1.91955 A4 1.84424 0.00008 -0.00085 0.00054 -0.00031 1.84392 A5 1.93750 -0.00005 0.00079 -0.00083 -0.00004 1.93746 A6 1.85454 -0.00005 0.00056 -0.00019 0.00037 1.85491 A7 1.92550 0.00000 0.00026 -0.00005 0.00021 1.92571 A8 1.92395 0.00002 -0.00019 0.00007 -0.00012 1.92382 A9 1.92473 -0.00010 -0.00006 -0.00032 -0.00038 1.92435 A10 1.88606 0.00000 -0.00013 0.00009 -0.00004 1.88602 A11 1.89708 0.00005 -0.00013 0.00021 0.00008 1.89716 A12 1.90584 0.00003 0.00025 0.00001 0.00026 1.90610 A13 1.91229 0.00025 -0.00150 0.00121 -0.00029 1.91200 A14 2.16341 -0.00002 -0.00054 0.00019 -0.00034 2.16307 A15 2.03469 -0.00009 0.00086 -0.00053 0.00033 2.03502 A16 2.08502 0.00011 -0.00034 0.00034 0.00000 2.08503 A17 2.12294 0.00012 -0.00075 0.00029 -0.00046 2.12248 A18 2.09329 -0.00012 0.00018 0.00005 0.00023 2.09352 A19 2.06695 0.00000 0.00058 -0.00034 0.00023 2.06719 A20 2.32103 0.00003 0.00033 -0.00031 0.00003 2.32105 A21 2.02756 0.00000 -0.00006 -0.00021 -0.00026 2.02730 A22 1.93460 -0.00003 -0.00026 0.00051 0.00024 1.93483 A23 1.81821 -0.00005 0.00035 -0.00072 -0.00038 1.81783 A24 1.98580 0.00028 -0.00073 0.00088 0.00015 1.98595 A25 2.18757 -0.00002 -0.00117 0.00026 -0.00092 2.18665 A26 2.10963 -0.00025 0.00203 -0.00117 0.00085 2.11048 A27 2.23549 -0.00003 0.00116 -0.00002 0.00112 2.23660 A28 2.20101 -0.00004 -0.00104 0.00010 -0.00096 2.20005 A29 1.84626 0.00007 0.00013 -0.00012 -0.00001 1.84625 A30 1.83990 -0.00027 0.00056 -0.00055 0.00001 1.83991 A31 2.20548 0.00028 -0.00116 0.00112 -0.00005 2.20544 A32 2.23779 -0.00002 0.00061 -0.00058 0.00003 2.23782 A33 1.94942 -0.00032 0.00159 -0.00131 0.00027 1.94969 A34 2.24674 0.00020 -0.00117 0.00071 -0.00043 2.24631 A35 2.02874 -0.00008 0.00106 -0.00071 0.00038 2.02913 A36 2.00770 -0.00012 0.00000 0.00001 0.00004 2.00774 A37 2.07019 -0.00017 0.00020 0.00003 0.00023 2.07042 A38 1.91332 -0.00006 0.00035 -0.00028 0.00007 1.91339 A39 1.91449 0.00001 -0.00015 0.00029 0.00014 1.91463 A40 1.91402 0.00010 -0.00003 0.00015 0.00012 1.91414 A41 1.93465 0.00005 -0.00074 0.00037 -0.00037 1.93429 A42 1.92308 -0.00016 0.00173 -0.00140 0.00033 1.92341 A43 1.86372 0.00006 -0.00120 0.00090 -0.00030 1.86342 A44 1.97769 -0.00001 0.00007 -0.00023 -0.00016 1.97753 A45 1.90338 0.00003 0.00018 0.00033 0.00050 1.90388 A46 1.91315 -0.00006 0.00080 -0.00096 -0.00016 1.91299 A47 1.89217 -0.00003 0.00018 0.00017 0.00035 1.89252 A48 1.91143 0.00002 0.00010 -0.00031 -0.00021 1.91122 A49 1.86236 0.00007 -0.00144 0.00111 -0.00032 1.86203 A50 1.97680 0.00031 -0.00133 0.00075 -0.00058 1.97622 A51 1.92250 -0.00015 0.00131 -0.00092 0.00039 1.92290 A52 1.88880 -0.00004 0.00054 -0.00021 0.00032 1.88913 A53 1.92119 -0.00008 0.00046 -0.00045 0.00001 1.92120 A54 1.88666 -0.00018 0.00027 -0.00027 -0.00000 1.88665 A55 1.86380 0.00013 -0.00128 0.00116 -0.00012 1.86367 A56 2.18250 0.00007 -0.00061 0.00058 -0.00004 2.18246 A57 2.02295 -0.00023 0.00153 -0.00136 0.00017 2.02312 A58 2.07771 0.00016 -0.00090 0.00078 -0.00012 2.07759 A59 2.16828 -0.00033 0.00002 -0.00058 -0.00056 2.16773 A60 2.10885 0.00029 0.00029 0.00068 0.00097 2.10982 A61 2.00591 0.00003 -0.00026 -0.00014 -0.00040 2.00551 A62 2.04374 0.00005 0.00028 0.00063 0.00091 2.04464 A63 1.78488 0.00028 -0.00193 0.00131 -0.00062 1.78426 A64 1.84415 -0.00032 0.00081 -0.00111 -0.00030 1.84385 A65 1.99856 -0.00043 0.00062 -0.00222 -0.00160 1.99697 A66 1.95946 -0.00019 0.00100 -0.00107 -0.00007 1.95939 A67 1.80852 0.00071 -0.00111 0.00294 0.00183 1.81036 A68 1.96834 -0.00004 -0.00206 0.00022 -0.00185 1.96649 A69 1.94065 -0.00073 0.00392 -0.00343 0.00049 1.94114 D1 1.09708 -0.00009 0.00089 -0.00038 0.00051 1.09760 D2 -3.10447 -0.00007 0.00078 -0.00026 0.00052 -3.10394 D3 -0.99874 -0.00009 0.00093 -0.00041 0.00052 -0.99821 D4 -3.12104 0.00005 -0.00087 0.00092 0.00005 -3.12099 D5 -1.03940 0.00007 -0.00099 0.00105 0.00005 -1.03935 D6 1.06633 0.00005 -0.00084 0.00089 0.00006 1.06638 D7 -1.06653 0.00003 -0.00074 0.00096 0.00022 -1.06631 D8 1.01510 0.00005 -0.00086 0.00108 0.00022 1.01533 D9 3.12083 0.00004 -0.00070 0.00093 0.00023 3.12106 D10 -0.92799 0.00009 -0.00158 0.00181 0.00023 -0.92776 D11 -3.05432 -0.00006 0.00046 0.00037 0.00083 -3.05349 D12 1.22553 -0.00002 -0.00011 0.00069 0.00058 1.22611 D13 -1.57929 -0.00005 -0.01545 -0.00196 -0.01741 -1.59670 D14 1.52660 -0.00007 -0.00673 -0.00379 -0.01052 1.51608 D15 0.55105 -0.00000 -0.01635 -0.00105 -0.01740 0.53365 D16 -2.62625 -0.00002 -0.00763 -0.00287 -0.01050 -2.63675 D17 2.61076 -0.00005 -0.01559 -0.00182 -0.01742 2.59334 D18 -0.56654 -0.00006 -0.00687 -0.00365 -0.01052 -0.57706 D19 3.14135 0.00002 -0.00084 0.00175 0.00091 -3.14092 D20 0.00092 -0.00003 0.00185 -0.00205 -0.00019 0.00073 D21 -0.01248 0.00004 -0.00230 0.00256 0.00026 -0.01222 D22 3.13029 -0.00001 0.00039 -0.00124 -0.00085 3.12944 D23 3.12199 -0.00006 -0.00304 -0.00018 -0.00323 3.11876 D24 -1.03307 -0.00003 -0.00383 0.00028 -0.00355 -1.03662 D25 1.00851 0.00011 -0.00539 0.00163 -0.00375 1.00475 D26 -0.00704 -0.00008 -0.00155 -0.00101 -0.00256 -0.00959 D27 2.12108 -0.00005 -0.00233 -0.00054 -0.00288 2.11821 D28 -2.12052 0.00009 -0.00389 0.00081 -0.00308 -2.12360 D29 0.00023 -0.00002 0.00050 -0.00082 -0.00032 -0.00009 D30 3.13949 -0.00003 0.00291 -0.00314 -0.00024 3.13925 D31 3.14067 0.00003 -0.00215 0.00293 0.00077 3.14144 D32 -0.00326 0.00002 0.00026 0.00060 0.00085 -0.00240 D33 3.13967 0.00002 -0.00073 0.00123 0.00049 3.14016 D34 -0.00079 -0.00003 0.00188 -0.00245 -0.00058 -0.00137 D35 3.14027 0.00000 -0.00352 0.00204 -0.00147 3.13880 D36 0.00092 0.00002 -0.00583 0.00427 -0.00156 -0.00063 D37 -3.13833 -0.00004 0.00063 -0.00190 -0.00127 -3.13960 D38 0.00853 0.00001 -0.00047 0.00049 0.00002 0.00855 D39 0.00144 -0.00005 0.00251 -0.00372 -0.00120 0.00023 D40 -3.13489 -0.00000 0.00141 -0.00133 0.00009 -3.13480 D41 -0.00304 0.00002 0.00706 -0.00321 0.00385 0.00081 D42 -3.12418 -0.00004 0.00039 -0.00153 -0.00112 -3.12530 D43 3.11563 -0.00007 0.00155 -0.00050 0.00106 3.11669 D44 0.00401 -0.00005 -0.00574 0.00103 -0.00471 -0.00070 D45 -0.04539 -0.00001 0.00783 -0.00208 0.00577 -0.03963 D46 3.12617 0.00001 0.00055 -0.00055 -0.00000 3.12617 D47 -3.11546 0.00007 -0.00554 0.00318 -0.00234 -3.11781 D48 0.02073 0.00003 -0.00442 0.00074 -0.00367 0.01706 D49 -0.00307 0.00006 0.00163 0.00168 0.00331 0.00024 D50 3.13312 0.00002 0.00274 -0.00076 0.00199 3.13511 D51 -0.00845 -0.00001 -0.00144 0.00037 -0.00109 -0.00954 D52 3.13961 0.00004 -0.00279 0.00329 0.00050 3.14011 D53 0.00373 0.00000 0.00407 -0.00260 0.00148 0.00521 D54 -3.13944 0.00001 -0.00519 0.00332 -0.00189 -3.14133 D55 0.00057 0.00002 -0.00448 0.00378 -0.00070 -0.00012 D56 -3.13946 0.00001 0.00472 -0.00207 0.00263 -3.13682 D57 -3.09319 -0.00005 0.01248 -0.01507 -0.00259 -3.09578 D58 -0.98401 -0.00007 0.01288 -0.01478 -0.00189 -0.98591 D59 1.04902 -0.00001 0.01171 -0.01379 -0.00209 1.04693 D60 1.07399 -0.00005 0.01291 -0.01549 -0.00258 1.07141 D61 -3.10002 -0.00008 0.01332 -0.01520 -0.00188 -3.10190 D62 -1.06699 -0.00002 0.01214 -0.01421 -0.00207 -1.06906 D63 -0.98519 -0.00006 0.01376 -0.01596 -0.00219 -0.98738 D64 1.12399 -0.00009 0.01417 -0.01566 -0.00150 1.12250 D65 -3.12616 -0.00003 0.01299 -0.01468 -0.00169 -3.12785 D66 -1.16973 -0.00003 -0.00001 -0.00439 -0.00440 -1.17413 D67 0.99034 -0.00003 0.00062 -0.00514 -0.00452 0.98583 D68 3.02197 0.00003 0.00011 -0.00438 -0.00426 3.01771 D69 2.99796 -0.00004 -0.00041 -0.00478 -0.00519 2.99277 D70 -1.12516 -0.00003 0.00022 -0.00552 -0.00530 -1.13045 D71 0.90648 0.00002 -0.00028 -0.00476 -0.00505 0.90143 D72 0.97220 -0.00011 0.00115 -0.00603 -0.00488 0.96732 D73 3.13227 -0.00011 0.00178 -0.00677 -0.00499 3.12728 D74 -1.11928 -0.00005 0.00127 -0.00601 -0.00474 -1.12402 D75 2.15634 0.00004 -0.01288 -0.00192 -0.01480 2.14154 D76 -0.99302 0.00001 -0.01018 -0.00301 -0.01319 -1.00621 D77 -0.00445 0.00007 -0.01398 -0.00092 -0.01490 -0.01935 D78 3.12938 0.00005 -0.01128 -0.00201 -0.01329 3.11609 D79 -2.03414 0.00005 -0.01285 -0.00190 -0.01476 -2.04889 D80 1.09970 0.00003 -0.01015 -0.00300 -0.01315 1.08655 D81 3.11381 -0.00006 0.00171 -0.00157 0.00014 3.11396 D82 -0.00881 0.00006 -0.00140 0.00098 -0.00042 -0.00923 D83 -0.01980 -0.00003 -0.00109 -0.00043 -0.00152 -0.02131 D84 3.14077 0.00009 -0.00419 0.00211 -0.00208 3.13869 D85 -2.23499 0.00037 0.02791 0.00454 0.03245 -2.20254 D86 1.84866 0.00067 0.02846 0.00597 0.03443 1.88309 D87 -0.03864 -0.00011 0.03010 0.00265 0.03276 -0.00588 D88 0.88863 0.00026 0.03086 0.00214 0.03300 0.92164 D89 -1.31090 0.00056 0.03141 0.00357 0.03498 -1.27592 D90 3.08499 -0.00022 0.03305 0.00025 0.03331 3.11829 D91 2.82303 -0.00027 -0.02866 -0.00557 -0.03423 2.78880 D92 0.59436 -0.00027 -0.02796 -0.00595 -0.03391 0.56045 D93 -1.54569 -0.00029 -0.02879 -0.00539 -0.03417 -1.57987 D94 -2.07748 0.00022 0.00396 -0.00453 -0.00057 -2.07805 D95 0.16974 -0.00008 0.00560 -0.00528 0.00032 0.17006 D96 2.33549 -0.00024 0.00619 -0.00666 -0.00047 2.33502 Item Value Threshold Converged? Maximum Force 0.002105 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.071300 0.001800 NO RMS Displacement 0.015019 0.001200 NO Predicted change in Energy=-4.611120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.744326 -4.134754 1.962348 2 6 0 7.616572 -3.398982 2.968498 3 8 0 6.297141 -5.361352 2.454634 4 7 0 2.543269 -0.450164 -0.173640 5 6 0 3.779780 -0.968473 -0.155581 6 6 0 4.144075 -1.974851 0.757176 7 7 0 3.455838 -2.634023 1.754609 8 6 0 4.317886 -3.449602 2.244663 9 7 0 5.548049 -3.382858 1.641334 10 6 0 5.436185 -2.425967 0.675466 11 7 0 6.371243 -1.997228 -0.173485 12 6 0 5.912088 -1.065316 -0.968931 13 7 0 4.691506 -0.533124 -1.011158 14 1 0 7.281253 -4.262779 1.031173 15 1 0 8.516745 -3.971459 3.178018 16 1 0 7.915512 -2.436367 2.571703 17 6 0 2.113714 0.586086 -1.091250 18 1 0 1.895225 -0.821161 0.483468 19 1 0 4.131864 -4.141695 3.037317 20 1 0 6.607319 -0.666514 -1.685451 21 1 0 7.075426 -3.250006 3.896425 22 1 0 7.037290 -5.870985 2.756125 23 6 0 0.642715 0.907673 -0.848660 24 6 0 0.081105 1.954240 -1.822028 25 6 0 0.677007 3.322531 -1.630884 26 6 0 1.303079 4.016007 -2.567409 27 15 0 1.965073 5.651891 -2.327595 28 1 0 2.728055 1.468953 -0.958796 29 1 0 2.260824 0.252859 -2.113302 30 1 0 0.058423 -0.003568 -0.948991 31 1 0 0.508466 1.253957 0.174457 32 1 0 0.222516 1.626087 -2.847069 33 1 0 -0.992096 2.027600 -1.661010 34 1 0 0.567324 3.750888 -0.648263 35 1 0 1.431899 3.615158 -3.559539 36 8 0 1.544722 6.684061 -3.267532 37 8 0 3.534213 5.380989 -2.305708 38 8 0 1.625161 6.037033 -0.812408 39 1 0 1.069974 6.807927 -0.769477 40 1 0 4.044232 6.163289 -2.490247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521351 0.000000 3 O 1.395301 2.419887 0.000000 4 N 5.982268 6.656347 6.717079 0.000000 5 C 4.826955 5.512551 5.696290 1.340869 0.000000 6 C 3.588722 4.356182 4.357229 2.398681 1.406640 7 N 3.620705 4.401180 4.000170 3.052895 2.554960 8 C 2.537075 3.377548 2.759770 4.241943 3.493814 9 N 1.448957 2.457725 2.266503 4.574224 3.490693 10 C 2.507439 3.310413 3.538810 3.604683 2.357670 11 N 3.044666 3.658936 4.269641 4.128776 2.788250 12 C 4.325097 4.884118 5.506814 3.515657 2.284219 13 N 5.101720 5.710237 6.156425 2.307214 1.323927 14 H 1.082483 2.147513 2.049776 6.199686 4.951884 15 H 2.155455 1.087171 2.716934 7.701658 6.524542 16 H 2.151164 1.083254 3.344902 6.351607 5.166921 17 C 7.283774 7.914781 8.089894 1.449255 2.463312 18 H 6.056465 6.749395 6.623873 0.994681 1.995402 19 H 2.824990 3.563643 2.552550 5.144053 4.515296 20 H 5.035265 5.490374 6.267218 4.341530 3.229034 21 H 2.152454 1.084473 2.672502 6.704102 5.699599 22 H 1.931426 2.547836 0.947862 7.626601 6.566888 23 C 8.399851 9.041716 9.065592 2.431353 3.720411 24 C 9.787536 10.411022 10.509369 3.815834 4.999949 25 C 10.263273 10.700028 11.121475 4.454180 5.496948 26 C 10.796332 11.202165 11.751444 5.216789 6.065971 27 P 11.705695 11.912445 12.764328 6.496838 7.200002 28 H 7.487660 7.938389 8.428698 2.081736 2.773504 29 H 7.480900 8.236787 8.287175 2.082380 2.762526 30 H 8.381163 9.165215 8.900119 2.641037 3.925434 31 H 8.433310 8.943247 9.081315 2.676868 3.968578 32 H 9.942424 10.665092 10.669275 4.104136 5.160424 33 H 10.533545 11.179861 11.165489 4.566223 5.832116 34 H 10.351522 10.672090 11.202308 4.666740 5.730182 35 H 10.898361 11.404543 11.849836 5.406135 6.173261 36 O 13.093292 13.320029 14.157001 7.840053 8.558096 37 O 10.911943 11.025914 12.070316 6.287291 6.708131 38 O 11.720511 11.799603 12.744574 6.582907 7.358731 39 H 12.625506 12.689026 13.631197 7.430040 8.257864 40 H 11.539749 11.575687 12.741460 7.166402 7.508837 6 7 8 9 10 6 C 0.000000 7 N 1.379510 0.000000 8 C 2.101837 1.283919 0.000000 9 N 2.176088 2.225068 1.371773 0.000000 10 C 1.371033 2.264864 2.181927 1.364205 0.000000 11 N 2.413899 3.552835 3.488998 2.427177 1.333742 12 C 2.632978 3.988944 4.307376 3.509560 2.186755 13 N 2.346330 3.686477 4.387004 3.986272 2.642367 14 H 3.892502 4.220190 3.303841 2.037291 2.627676 15 H 5.382114 5.424721 4.332886 3.394261 4.259244 16 H 4.210610 4.538216 3.751869 2.714096 3.121359 17 C 3.754656 4.502145 5.680974 5.917279 4.820017 18 H 2.542291 2.708834 3.984946 4.609345 3.892385 19 H 3.145537 2.091752 1.068595 2.128422 3.197392 20 H 3.707525 5.063293 5.332249 4.423582 3.168778 21 H 4.480370 4.250673 3.220587 2.726896 3.706848 22 H 5.248461 4.930289 3.676934 3.106666 4.331377 23 C 4.811151 5.218647 6.485474 6.976462 6.034357 24 C 6.212711 6.725571 7.980589 8.388502 7.355309 25 C 6.766510 7.393511 8.610322 8.910483 7.811162 26 C 7.417177 8.218096 9.379788 9.511913 8.312510 27 P 8.510644 9.356449 10.453634 10.498419 9.290790 28 H 4.099935 4.972590 6.081275 6.184910 5.017488 29 H 4.092551 4.972211 6.077136 6.174267 5.003624 30 H 4.846598 5.076532 6.341735 6.947328 6.117778 31 H 4.897185 5.128379 6.396944 7.003512 6.170516 32 H 6.429305 7.055377 8.274080 8.578845 7.483965 33 H 6.946042 7.292551 8.570294 9.107801 8.161874 34 H 6.895832 7.408401 8.618747 8.996678 7.975689 35 H 7.565589 8.449187 9.587936 9.641784 8.394330 36 O 9.896044 10.756438 11.864479 11.893967 10.662239 37 O 7.991344 8.985140 9.964907 9.820371 8.570499 38 O 8.543934 9.226493 10.324374 10.494963 9.400002 39 H 9.429632 10.060506 11.173669 11.389348 10.315835 40 H 8.762708 9.785586 10.719232 10.510012 9.259297 11 12 13 14 15 11 N 0.000000 12 C 1.308441 0.000000 13 N 2.380507 1.332229 0.000000 14 H 2.722506 4.012331 4.978779 0.000000 15 H 4.442223 5.694479 6.633536 2.494044 0.000000 16 H 3.180199 4.292968 5.182031 2.472104 1.756589 17 C 5.063828 4.143638 2.811415 7.397272 8.944086 18 H 4.674340 4.278348 3.183717 6.415139 7.812138 19 H 4.463497 5.355682 5.452076 3.736031 4.390440 20 H 2.027948 1.075077 2.035388 4.557121 6.182386 21 H 4.316189 5.458746 6.094989 3.045939 1.764653 22 H 4.902267 6.183573 6.941749 2.370928 2.444377 23 C 6.458354 5.627916 4.300582 8.621921 10.100515 24 C 7.609049 6.621620 5.300970 9.931476 11.457503 25 C 7.927684 6.862759 5.600565 10.403824 11.738369 26 C 8.220471 7.044000 5.882001 10.827126 12.200267 27 P 9.086449 7.908588 6.886280 11.740689 12.878084 28 H 5.089592 4.069483 2.804673 7.585799 8.956575 29 H 5.071619 4.047085 2.782212 7.448719 9.218431 30 H 6.665417 5.949210 4.663662 8.615753 10.213695 31 H 6.712929 5.990450 4.700761 8.777185 10.022917 32 H 7.621240 6.568279 5.291940 9.977238 11.680258 33 H 8.522367 7.596898 6.267611 10.736155 12.240219 34 H 8.182404 7.201747 5.957627 10.588495 11.724690 35 H 8.207397 6.977835 5.858970 10.832889 12.375237 36 O 10.403519 9.187508 8.190313 13.085105 14.272152 37 O 8.187381 6.999722 6.163758 10.870941 11.931687 38 O 9.353228 8.297325 7.253201 11.894381 12.790127 39 H 10.295116 9.245204 8.189318 12.821188 13.683284 40 H 8.796386 7.619450 6.888295 11.470902 12.443701 16 17 18 19 20 16 H 0.000000 17 C 7.497553 0.000000 18 H 6.573696 2.123162 0.000000 19 H 4.176235 6.593171 4.748752 0.000000 20 H 4.792401 4.702612 5.189600 6.364691 0.000000 21 H 1.767100 8.013182 6.661985 3.193389 6.168540 22 H 3.549913 8.985413 7.556885 3.392788 6.855580 23 C 8.704887 1.525158 2.516389 7.264371 6.225334 24 C 9.998011 2.556830 4.038464 8.785346 7.034093 25 C 10.159852 3.137430 4.808817 9.457421 7.147311 26 C 10.572033 3.821064 5.749494 10.293837 7.130134 27 P 11.172769 5.216611 7.057433 11.375043 7.866704 28 H 7.390918 1.083704 2.831670 7.029863 4.487420 29 H 7.820275 1.085021 2.833795 7.024370 4.463219 30 H 8.946935 2.142930 2.468651 7.043271 6.623436 31 H 8.615661 2.150556 2.514896 7.101974 6.659089 32 H 10.249332 2.782289 4.458638 9.120104 6.882666 33 H 10.825357 3.471116 4.588121 9.294592 8.062875 34 H 10.131445 3.550146 4.893646 9.411818 7.554518 35 H 10.781945 3.966434 6.020092 10.534566 6.973514 36 O 12.564468 6.499636 8.397691 12.792241 9.064426 37 O 10.202744 5.146243 6.995173 10.935567 6.811827 38 O 11.082384 5.479896 6.984773 11.167383 8.397717 39 H 11.978391 6.316980 7.775210 11.990040 9.347110 40 H 10.703468 6.065417 7.889471 11.694201 7.339163 21 22 23 24 25 21 H 0.000000 22 H 2.858543 0.000000 23 C 9.010099 9.991759 0.000000 24 C 10.426188 11.427254 1.535628 0.000000 25 C 10.709302 12.009154 2.538620 1.504612 0.000000 26 C 11.309115 12.608481 3.612744 2.509919 1.322858 27 P 12.004079 13.577491 5.142323 4.180617 2.751443 28 H 8.046203 9.286809 2.162361 2.826131 2.845040 29 H 8.459744 9.166646 2.155546 2.780416 3.487706 30 H 9.124458 9.841699 1.087117 2.143763 3.451168 31 H 8.789976 10.002767 1.088441 2.158469 2.750757 32 H 10.780230 11.577694 2.164792 1.085537 2.136257 33 H 11.127584 12.098337 2.141672 1.087690 2.112738 34 H 10.584049 12.084319 2.851265 2.200472 1.077526 35 H 11.600486 12.700194 3.911797 2.757215 2.091699 36 O 13.438625 14.969366 6.327023 5.157797 3.838155 37 O 11.202710 12.825779 5.522165 4.888814 3.585563 38 O 11.752769 13.558261 5.222724 4.480250 2.989551 39 H 12.609445 14.449689 5.916233 5.063991 3.611707 40 H 11.772333 13.465012 6.471988 5.819706 4.488498 26 27 28 29 30 26 C 0.000000 27 P 1.780973 0.000000 28 H 3.332518 4.466847 0.000000 29 H 3.909574 5.411371 1.740711 0.000000 30 H 4.508373 6.125364 3.048827 2.504385 0.000000 31 H 3.972173 5.265339 2.501412 3.050704 1.745292 32 H 2.637716 4.417404 3.141336 2.564930 2.507070 33 H 3.169093 4.724899 3.826842 3.733064 2.395038 34 H 2.072377 2.896148 3.157913 4.153371 3.800705 35 H 1.077774 2.439312 3.612490 3.752835 4.668680 36 O 2.768949 1.457927 5.824765 6.573082 7.232503 37 O 2.628616 1.592503 4.215221 5.287367 6.550973 38 O 2.695981 1.599896 4.701612 5.962639 6.241969 39 H 3.328921 2.136669 5.593721 6.796536 6.888535 40 H 3.482915 2.147297 5.110230 6.185128 7.502817 31 32 33 34 35 31 H 0.000000 32 H 3.057755 0.000000 33 H 2.493823 1.744486 0.000000 34 H 2.629638 3.077079 2.535186 0.000000 35 H 4.513394 2.434466 3.464174 3.039974 0.000000 36 O 6.512077 5.244819 5.540667 4.052083 3.084828 37 O 5.686718 5.035841 5.669949 3.769189 3.018274 38 O 5.009863 5.056056 4.862685 2.524365 3.667364 39 H 5.661527 5.646772 5.281902 3.100457 4.255492 40 H 6.610887 5.942982 6.569334 4.615352 3.802715 36 37 38 39 40 36 O 0.000000 37 O 2.565380 0.000000 38 O 2.540226 2.510940 0.000000 39 H 2.545782 3.235526 0.950974 0.000000 40 H 2.668881 0.951928 2.946691 3.496114 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.023615 -0.763293 0.082543 2 6 0 -6.158248 -1.775757 1.210063 3 8 0 -7.037412 0.194851 0.114788 4 7 0 -0.419678 1.319600 -0.129541 5 6 0 -1.370461 0.418982 -0.417339 6 6 0 -2.698962 0.586101 0.013698 7 7 0 -3.333619 1.567459 0.746633 8 6 0 -4.552277 1.169240 0.815501 9 7 0 -4.782113 -0.021970 0.175222 10 6 0 -3.579702 -0.401225 -0.345765 11 7 0 -3.294502 -1.497207 -1.050288 12 6 0 -2.032316 -1.537597 -1.392737 13 7 0 -1.067571 -0.659207 -1.123419 14 1 0 -6.001925 -1.273349 -0.871994 15 1 0 -7.085898 -2.333467 1.108259 16 1 0 -5.337019 -2.481519 1.179717 17 6 0 0.962554 1.198636 -0.548039 18 1 0 -0.704355 2.115773 0.394347 19 1 0 -5.346196 1.692894 1.302713 20 1 0 -1.721893 -2.393039 -1.965141 21 1 0 -6.159627 -1.270908 2.169858 22 1 0 -7.881099 -0.236659 0.135618 23 6 0 1.750024 2.415356 -0.073076 24 6 0 3.216861 2.404894 -0.527427 25 6 0 4.028003 1.310100 0.110798 26 6 0 4.693958 0.375738 -0.547554 27 15 0 5.680497 -0.886580 0.230364 28 1 0 1.386701 0.285060 -0.148174 29 1 0 1.011283 1.119386 -1.629064 30 1 0 1.277769 3.316285 -0.456647 31 1 0 1.706332 2.477606 1.012704 32 1 0 3.273288 2.328430 -1.608796 33 1 0 3.664037 3.358619 -0.256295 34 1 0 4.057229 1.312453 1.187925 35 1 0 4.683094 0.343785 -1.624799 36 8 0 7.063944 -1.016032 -0.211075 37 8 0 4.794257 -2.191171 0.009709 38 8 0 5.568993 -0.613397 1.802815 39 1 0 6.421715 -0.429602 2.181548 40 1 0 5.298310 -2.994832 0.088614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6650836 0.0747456 0.0707417 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.9859092236 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001651 0.000063 0.000037 Ang= -0.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39990688 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676297 0.000693870 0.000023269 2 6 0.000344554 0.000036312 0.000108607 3 8 0.000768784 -0.000557211 0.000218760 4 7 0.000349490 0.000008884 -0.000288334 5 6 -0.002127583 -0.001533967 0.002580808 6 6 -0.001182150 0.001137007 -0.000522475 7 7 0.000577158 -0.001082307 0.000284248 8 6 -0.001409872 0.001263345 0.000177671 9 7 0.000776562 -0.000254238 -0.001063412 10 6 0.001466108 -0.000044200 -0.000202115 11 7 0.000715031 -0.001979055 0.001536763 12 6 -0.002542711 0.002256825 -0.000593999 13 7 0.003347397 0.000357324 -0.002009389 14 1 -0.000043735 -0.000108728 0.000116046 15 1 -0.000158394 0.000069507 -0.000077528 16 1 -0.000043513 -0.000100822 0.000062051 17 6 0.000671069 0.000277546 -0.000008124 18 1 0.000093655 -0.000068410 0.000108795 19 1 0.000187665 -0.000131289 -0.000018258 20 1 -0.000000333 -0.000071830 -0.000190278 21 1 0.000014587 -0.000027169 -0.000153472 22 1 -0.000574434 0.000202508 -0.000140253 23 6 -0.000573741 -0.000226431 0.000170882 24 6 0.000117180 0.000232386 0.000165104 25 6 -0.000476405 0.000161057 -0.000349031 26 6 0.000353258 0.000247713 -0.000051765 27 15 0.000896295 -0.000187728 0.000450560 28 1 -0.000170441 -0.000191451 -0.000033957 29 1 -0.000290198 -0.000087403 0.000189736 30 1 0.000077493 0.000139639 -0.000177794 31 1 0.000207417 -0.000033273 -0.000266422 32 1 0.000263644 -0.000018003 0.000201195 33 1 0.000032726 0.000072239 0.000046941 34 1 -0.000022821 -0.000172398 0.000169979 35 1 0.000099772 0.000061566 0.000145144 36 8 0.000296965 -0.000417982 0.000752865 37 8 -0.000907422 0.001040059 -0.000374795 38 8 -0.000518067 -0.000414872 -0.000267248 39 1 0.000335842 -0.000093229 -0.000462138 40 1 -0.000274536 -0.000455792 -0.000258636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347397 RMS 0.000763190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002673108 RMS 0.000373002 Search for a local minimum. Step number 13 out of a maximum of 216 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 10 11 12 13 DE= -5.73D-05 DEPred=-4.61D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.6124D+00 3.4379D-01 Trust test= 1.24D+00 RLast= 1.15D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00244 0.00262 0.00292 0.00302 Eigenvalues --- 0.01312 0.01329 0.01414 0.01532 0.01698 Eigenvalues --- 0.01757 0.01851 0.01945 0.02030 0.02079 Eigenvalues --- 0.02218 0.02302 0.02447 0.02731 0.02784 Eigenvalues --- 0.03106 0.03304 0.03414 0.03932 0.04038 Eigenvalues --- 0.04522 0.04741 0.05127 0.05385 0.05456 Eigenvalues --- 0.05592 0.05635 0.05677 0.06419 0.07662 Eigenvalues --- 0.08379 0.08568 0.09240 0.09501 0.10682 Eigenvalues --- 0.12208 0.12552 0.12918 0.13061 0.14704 Eigenvalues --- 0.15218 0.15925 0.15993 0.16000 0.16002 Eigenvalues --- 0.16003 0.16041 0.16162 0.16279 0.16546 Eigenvalues --- 0.16754 0.18768 0.19687 0.20833 0.21077 Eigenvalues --- 0.21808 0.21953 0.21994 0.22098 0.22216 Eigenvalues --- 0.22750 0.23905 0.24527 0.24902 0.25112 Eigenvalues --- 0.25313 0.26174 0.27934 0.28133 0.28473 Eigenvalues --- 0.28958 0.32507 0.33569 0.33711 0.33741 Eigenvalues --- 0.33769 0.33791 0.33821 0.33832 0.33857 Eigenvalues --- 0.33912 0.34018 0.36961 0.38246 0.38463 Eigenvalues --- 0.38491 0.38505 0.40234 0.41025 0.41383 Eigenvalues --- 0.41876 0.43513 0.44187 0.44921 0.47803 Eigenvalues --- 0.48831 0.49069 0.49656 0.49747 0.52143 Eigenvalues --- 0.54216 0.58460 0.59976 0.62075 0.62514 Eigenvalues --- 0.68202 0.68688 0.70755 0.99873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.09864319D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.33238 -1.06647 -0.35839 -0.03515 0.03412 RFO-DIIS coefs: 0.09351 Iteration 1 RMS(Cart)= 0.02675793 RMS(Int)= 0.00026757 Iteration 2 RMS(Cart)= 0.00042972 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87494 0.00004 -0.00016 0.00001 -0.00015 2.87479 R2 2.63674 0.00028 -0.00039 0.00010 -0.00029 2.63645 R3 2.73813 -0.00038 0.00165 -0.00099 0.00067 2.73880 R4 2.04560 -0.00011 0.00022 -0.00011 0.00011 2.04571 R5 2.05446 -0.00018 0.00037 -0.00038 -0.00001 2.05445 R6 2.04705 -0.00012 0.00010 -0.00022 -0.00013 2.04693 R7 2.04936 -0.00014 0.00010 -0.00015 -0.00005 2.04931 R8 1.79120 -0.00060 0.00044 -0.00060 -0.00016 1.79104 R9 2.53387 -0.00056 0.00065 -0.00064 0.00001 2.53389 R10 2.73869 -0.00011 -0.00060 0.00021 -0.00039 2.73830 R11 1.87968 0.00004 -0.00011 0.00008 -0.00003 1.87965 R12 2.65816 -0.00099 0.00039 -0.00105 -0.00066 2.65750 R13 2.50186 0.00267 -0.00150 0.00224 0.00074 2.50260 R14 2.60690 0.00015 0.00024 0.00006 0.00030 2.60719 R15 2.59088 0.00105 -0.00023 0.00089 0.00066 2.59154 R16 2.42626 -0.00106 0.00101 -0.00092 0.00009 2.42635 R17 2.59228 0.00070 -0.00112 0.00093 -0.00019 2.59209 R18 2.01935 0.00004 -0.00023 0.00013 -0.00010 2.01926 R19 2.57797 -0.00053 0.00040 -0.00034 0.00006 2.57803 R20 2.52041 -0.00062 -0.00004 -0.00054 -0.00057 2.51983 R21 2.47259 0.00209 0.00004 0.00127 0.00130 2.47390 R22 2.51755 -0.00168 0.00019 -0.00127 -0.00108 2.51647 R23 2.03160 0.00010 -0.00053 0.00040 -0.00013 2.03147 R24 2.88213 0.00006 -0.00020 0.00021 0.00002 2.88215 R25 2.04790 -0.00026 0.00043 -0.00046 -0.00004 2.04786 R26 2.05039 -0.00019 0.00025 -0.00032 -0.00007 2.05032 R27 2.90192 -0.00014 0.00013 0.00015 0.00028 2.90219 R28 2.05435 -0.00014 0.00037 -0.00039 -0.00002 2.05433 R29 2.05685 -0.00029 0.00021 -0.00031 -0.00010 2.05675 R30 2.84330 -0.00033 -0.00050 0.00006 -0.00044 2.84287 R31 2.05137 -0.00015 0.00019 -0.00020 -0.00001 2.05136 R32 2.05544 -0.00002 0.00026 -0.00021 0.00005 2.05549 R33 2.49984 0.00006 0.00012 -0.00005 0.00006 2.49990 R34 2.03623 0.00009 -0.00044 0.00020 -0.00024 2.03599 R35 3.36555 -0.00057 0.00500 -0.00196 0.00304 3.36859 R36 2.03670 -0.00014 -0.00035 0.00004 -0.00031 2.03638 R37 2.75508 -0.00087 0.00101 -0.00040 0.00061 2.75569 R38 3.00940 -0.00127 0.00098 -0.00123 -0.00024 3.00915 R39 3.02336 -0.00077 -0.00052 -0.00061 -0.00113 3.02223 R40 1.79888 -0.00047 0.00051 -0.00053 -0.00002 1.79886 R41 1.79708 -0.00029 0.00041 -0.00028 0.00013 1.79721 A1 1.95581 -0.00007 0.00057 -0.00011 0.00046 1.95627 A2 1.94863 0.00009 -0.00098 0.00046 -0.00051 1.94812 A3 1.91955 -0.00002 -0.00003 0.00008 0.00005 1.91960 A4 1.84392 0.00011 -0.00012 -0.00042 -0.00054 1.84338 A5 1.93746 -0.00006 -0.00015 -0.00022 -0.00036 1.93709 A6 1.85491 -0.00004 0.00069 0.00020 0.00090 1.85581 A7 1.92571 -0.00005 0.00043 -0.00059 -0.00016 1.92555 A8 1.92382 0.00004 -0.00019 0.00012 -0.00007 1.92375 A9 1.92435 -0.00008 -0.00072 0.00018 -0.00054 1.92381 A10 1.88602 0.00002 -0.00006 0.00014 0.00009 1.88611 A11 1.89716 0.00007 0.00012 0.00021 0.00032 1.89748 A12 1.90610 0.00001 0.00044 -0.00005 0.00038 1.90648 A13 1.91200 0.00030 -0.00054 0.00040 -0.00015 1.91185 A14 2.16307 0.00004 -0.00062 0.00046 -0.00016 2.16291 A15 2.03502 -0.00016 0.00065 -0.00072 -0.00007 2.03495 A16 2.08503 0.00012 -0.00004 0.00027 0.00023 2.08525 A17 2.12248 0.00015 -0.00001 0.00042 0.00041 2.12289 A18 2.09352 -0.00010 -0.00047 -0.00004 -0.00050 2.09302 A19 2.06719 -0.00005 0.00048 -0.00039 0.00009 2.06728 A20 2.32105 0.00006 0.00023 0.00008 0.00031 2.32136 A21 2.02730 0.00003 -0.00025 0.00020 -0.00004 2.02725 A22 1.93483 -0.00009 0.00002 -0.00028 -0.00027 1.93457 A23 1.81783 0.00007 -0.00030 0.00046 0.00015 1.81798 A24 1.98595 0.00023 0.00011 -0.00013 -0.00003 1.98592 A25 2.18665 0.00011 -0.00155 0.00133 -0.00023 2.18642 A26 2.11048 -0.00034 0.00154 -0.00126 0.00027 2.11076 A27 2.23660 -0.00013 0.00173 -0.00061 0.00112 2.23772 A28 2.20005 0.00006 -0.00172 0.00044 -0.00128 2.19877 A29 1.84625 0.00007 0.00018 0.00007 0.00024 1.84650 A30 1.83991 -0.00028 0.00001 -0.00011 -0.00010 1.83981 A31 2.20544 0.00033 -0.00042 0.00054 0.00012 2.20556 A32 2.23782 -0.00005 0.00040 -0.00041 -0.00001 2.23781 A33 1.94969 -0.00035 0.00064 -0.00086 -0.00023 1.94946 A34 2.24631 0.00029 -0.00074 0.00079 0.00008 2.24639 A35 2.02913 -0.00012 0.00035 -0.00067 -0.00028 2.02884 A36 2.00774 -0.00017 0.00022 -0.00009 0.00017 2.00792 A37 2.07042 -0.00024 0.00025 -0.00026 -0.00003 2.07040 A38 1.91339 -0.00003 0.00017 -0.00000 0.00017 1.91355 A39 1.91463 0.00000 0.00024 0.00044 0.00068 1.91531 A40 1.91414 0.00007 0.00036 -0.00073 -0.00037 1.91377 A41 1.93429 0.00005 -0.00079 0.00054 -0.00025 1.93404 A42 1.92341 -0.00019 0.00056 -0.00120 -0.00064 1.92278 A43 1.86342 0.00009 -0.00056 0.00096 0.00040 1.86383 A44 1.97753 0.00007 -0.00071 0.00037 -0.00034 1.97719 A45 1.90388 -0.00003 0.00090 -0.00082 0.00008 1.90396 A46 1.91299 -0.00008 -0.00005 -0.00021 -0.00026 1.91273 A47 1.89252 -0.00005 0.00073 -0.00033 0.00040 1.89292 A48 1.91122 -0.00000 -0.00023 0.00020 -0.00002 1.91119 A49 1.86203 0.00010 -0.00064 0.00082 0.00018 1.86221 A50 1.97622 0.00042 -0.00099 0.00105 0.00006 1.97628 A51 1.92290 -0.00021 0.00105 -0.00094 0.00011 1.92301 A52 1.88913 -0.00011 0.00093 -0.00081 0.00012 1.88925 A53 1.92120 -0.00010 0.00015 -0.00002 0.00013 1.92133 A54 1.88665 -0.00018 -0.00068 0.00014 -0.00054 1.88611 A55 1.86367 0.00016 -0.00046 0.00057 0.00011 1.86378 A56 2.18246 0.00012 -0.00027 0.00063 0.00036 2.18282 A57 2.02312 -0.00027 0.00054 -0.00095 -0.00042 2.02270 A58 2.07759 0.00015 -0.00025 0.00032 0.00007 2.07766 A59 2.16773 -0.00023 -0.00169 0.00053 -0.00115 2.16657 A60 2.10982 0.00017 0.00227 -0.00088 0.00139 2.11120 A61 2.00551 0.00006 -0.00058 0.00031 -0.00027 2.00524 A62 2.04464 0.00020 0.00017 0.00181 0.00198 2.04662 A63 1.78426 0.00034 -0.00069 0.00083 0.00014 1.78440 A64 1.84385 -0.00048 0.00009 -0.00136 -0.00126 1.84259 A65 1.99697 -0.00054 -0.00170 -0.00222 -0.00392 1.99304 A66 1.95939 -0.00013 -0.00077 -0.00019 -0.00095 1.95844 A67 1.81036 0.00070 0.00338 0.00118 0.00456 1.81492 A68 1.96649 -0.00003 -0.00295 0.00008 -0.00287 1.96363 A69 1.94114 -0.00082 0.00009 -0.00230 -0.00221 1.93893 D1 1.09760 -0.00010 0.00064 0.00030 0.00094 1.09854 D2 -3.10394 -0.00009 0.00072 0.00018 0.00090 -3.10304 D3 -0.99821 -0.00010 0.00068 0.00030 0.00098 -0.99723 D4 -3.12099 0.00005 0.00021 0.00000 0.00021 -3.12078 D5 -1.03935 0.00006 0.00029 -0.00012 0.00018 -1.03917 D6 1.06638 0.00005 0.00025 0.00000 0.00026 1.06664 D7 -1.06631 0.00004 0.00045 0.00059 0.00105 -1.06527 D8 1.01533 0.00006 0.00053 0.00047 0.00101 1.01634 D9 3.12106 0.00005 0.00049 0.00060 0.00109 3.12215 D10 -0.92776 0.00009 0.00030 0.00100 0.00130 -0.92646 D11 -3.05349 -0.00005 0.00124 0.00077 0.00202 -3.05147 D12 1.22611 -0.00003 0.00056 0.00087 0.00144 1.22755 D13 -1.59670 0.00001 -0.02522 0.00149 -0.02373 -1.62043 D14 1.51608 -0.00010 -0.01589 -0.00331 -0.01920 1.49688 D15 0.53365 0.00005 -0.02517 0.00136 -0.02381 0.50984 D16 -2.63675 -0.00006 -0.01584 -0.00345 -0.01929 -2.65604 D17 2.59334 0.00001 -0.02507 0.00100 -0.02407 2.56927 D18 -0.57706 -0.00010 -0.01573 -0.00380 -0.01954 -0.59660 D19 -3.14092 -0.00001 0.00094 -0.00238 -0.00144 3.14082 D20 0.00073 -0.00001 -0.00054 0.00152 0.00098 0.00171 D21 -0.01222 0.00002 0.00010 -0.00109 -0.00099 -0.01321 D22 3.12944 0.00002 -0.00137 0.00280 0.00142 3.13086 D23 3.11876 -0.00007 -0.00452 -0.00014 -0.00466 3.11410 D24 -1.03662 -0.00002 -0.00523 0.00081 -0.00442 -1.04104 D25 1.00475 0.00013 -0.00555 0.00180 -0.00375 1.00100 D26 -0.00959 -0.00010 -0.00366 -0.00145 -0.00512 -0.01471 D27 2.11821 -0.00005 -0.00437 -0.00050 -0.00488 2.11333 D28 -2.12360 0.00011 -0.00470 0.00049 -0.00420 -2.12781 D29 -0.00009 0.00003 -0.00006 0.00129 0.00122 0.00113 D30 3.13925 -0.00002 0.00054 0.00202 0.00257 -3.14137 D31 3.14144 0.00003 0.00139 -0.00255 -0.00116 3.14028 D32 -0.00240 -0.00002 0.00199 -0.00181 0.00018 -0.00222 D33 3.14016 -0.00002 0.00117 -0.00223 -0.00106 3.13910 D34 -0.00137 -0.00003 -0.00026 0.00154 0.00128 -0.00009 D35 3.13880 0.00007 -0.00142 0.00064 -0.00078 3.13803 D36 -0.00063 0.00012 -0.00200 -0.00007 -0.00206 -0.00270 D37 -3.13960 0.00003 -0.00160 0.00251 0.00092 -3.13869 D38 0.00855 0.00000 -0.00031 -0.00047 -0.00078 0.00777 D39 0.00023 -0.00001 -0.00112 0.00309 0.00197 0.00220 D40 -3.13480 -0.00004 0.00016 0.00010 0.00027 -3.13453 D41 0.00081 -0.00019 0.00450 -0.00313 0.00137 0.00219 D42 -3.12530 0.00001 -0.00147 0.00172 0.00026 -3.12504 D43 3.11669 0.00010 0.00247 0.00109 0.00357 3.12027 D44 -0.00070 0.00019 -0.00533 0.00512 -0.00021 -0.00090 D45 -0.03963 -0.00009 0.00811 -0.00349 0.00463 -0.03500 D46 3.12617 0.00001 0.00031 0.00054 0.00085 3.12702 D47 -3.11781 -0.00000 -0.00406 -0.00074 -0.00479 -3.12259 D48 0.01706 0.00003 -0.00538 0.00232 -0.00305 0.01401 D49 0.00024 -0.00010 0.00361 -0.00468 -0.00107 -0.00083 D50 3.13511 -0.00007 0.00228 -0.00161 0.00067 3.13578 D51 -0.00954 0.00006 -0.00293 0.00277 -0.00017 -0.00970 D52 3.14011 0.00003 -0.00135 -0.00089 -0.00225 3.13786 D53 0.00521 -0.00012 0.00517 -0.00323 0.00194 0.00715 D54 -3.14133 0.00016 -0.00691 0.00432 -0.00261 3.13925 D55 -0.00012 0.00011 -0.00378 0.00119 -0.00258 -0.00271 D56 -3.13682 -0.00017 0.00822 -0.00628 0.00192 -3.13490 D57 -3.09578 -0.00001 -0.00461 -0.00170 -0.00631 -3.10209 D58 -0.98591 -0.00006 -0.00351 -0.00246 -0.00596 -0.99187 D59 1.04693 0.00000 -0.00379 -0.00206 -0.00585 1.04108 D60 1.07141 -0.00003 -0.00451 -0.00260 -0.00711 1.06430 D61 -3.10190 -0.00008 -0.00341 -0.00335 -0.00676 -3.10867 D62 -1.06906 -0.00002 -0.00369 -0.00296 -0.00665 -1.07571 D63 -0.98738 -0.00006 -0.00369 -0.00337 -0.00706 -0.99444 D64 1.12250 -0.00010 -0.00259 -0.00412 -0.00671 1.11578 D65 -3.12785 -0.00005 -0.00287 -0.00373 -0.00660 -3.13445 D66 -1.17413 -0.00004 -0.01265 0.00021 -0.01244 -1.18657 D67 0.98583 -0.00002 -0.01237 0.00024 -0.01214 0.97369 D68 3.01771 -0.00000 -0.01181 -0.00006 -0.01188 3.00583 D69 2.99277 -0.00001 -0.01385 0.00124 -0.01260 2.98017 D70 -1.13045 0.00001 -0.01357 0.00127 -0.01230 -1.14275 D71 0.90143 0.00003 -0.01301 0.00097 -0.01204 0.88939 D72 0.96732 -0.00010 -0.01337 0.00034 -0.01303 0.95430 D73 3.12728 -0.00008 -0.01309 0.00036 -0.01273 3.11456 D74 -1.12402 -0.00006 -0.01253 0.00006 -0.01247 -1.13649 D75 2.14154 0.00008 -0.01946 0.00452 -0.01495 2.12659 D76 -1.00621 0.00005 -0.01711 0.00427 -0.01284 -1.01904 D77 -0.01935 0.00012 -0.02023 0.00500 -0.01523 -0.03459 D78 3.11609 0.00009 -0.01788 0.00475 -0.01313 3.10296 D79 -2.04889 0.00008 -0.01938 0.00425 -0.01513 -2.06402 D80 1.08655 0.00005 -0.01702 0.00400 -0.01302 1.07353 D81 3.11396 -0.00010 -0.00015 -0.00244 -0.00259 3.11137 D82 -0.00923 0.00006 -0.00062 0.00049 -0.00013 -0.00935 D83 -0.02131 -0.00007 -0.00257 -0.00218 -0.00476 -0.02607 D84 3.13869 0.00009 -0.00304 0.00075 -0.00229 3.13640 D85 -2.20254 0.00030 0.04886 0.00194 0.05080 -2.15174 D86 1.88309 0.00061 0.05151 0.00300 0.05451 1.93760 D87 -0.00588 -0.00012 0.04805 0.00184 0.04990 0.04402 D88 0.92164 0.00016 0.04934 -0.00085 0.04849 0.97013 D89 -1.27592 0.00046 0.05199 0.00021 0.05219 -1.22373 D90 3.11829 -0.00027 0.04853 -0.00095 0.04759 -3.11731 D91 2.78880 -0.00008 -0.05085 -0.00202 -0.05286 2.73594 D92 0.56045 -0.00025 -0.04948 -0.00353 -0.05301 0.50743 D93 -1.57987 -0.00026 -0.04989 -0.00283 -0.05272 -1.63259 D94 -2.07805 0.00011 0.00097 -0.00682 -0.00586 -2.08391 D95 0.17006 -0.00009 0.00074 -0.00566 -0.00493 0.16513 D96 2.33502 -0.00036 0.00044 -0.00770 -0.00726 2.32776 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.120668 0.001800 NO RMS Displacement 0.026761 0.001200 NO Predicted change in Energy=-5.641319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.736226 -4.135902 1.971854 2 6 0 7.628678 -3.385110 2.948639 3 8 0 6.285373 -5.346970 2.497668 4 7 0 2.541396 -0.453073 -0.179957 5 6 0 3.776090 -0.975658 -0.160495 6 6 0 4.139253 -1.975841 0.758962 7 7 0 3.451257 -2.626093 1.762613 8 6 0 4.311944 -3.440791 2.256635 9 7 0 5.541423 -3.380736 1.651432 10 6 0 5.430907 -2.429729 0.679571 11 7 0 6.365720 -2.009350 -0.173344 12 6 0 5.906844 -1.082664 -0.976156 13 7 0 4.688089 -0.547871 -1.020194 14 1 0 7.258924 -4.289954 1.036467 15 1 0 8.527220 -3.960237 3.157880 16 1 0 7.929341 -2.434127 2.526113 17 6 0 2.114277 0.578484 -1.103645 18 1 0 1.893295 -0.817179 0.480915 19 1 0 4.125256 -4.126763 3.054367 20 1 0 6.602799 -0.688978 -1.694693 21 1 0 7.101800 -3.211424 3.880443 22 1 0 7.025125 -5.855679 2.801419 23 6 0 0.643074 0.902544 -0.865576 24 6 0 0.086931 1.951011 -1.840269 25 6 0 0.672281 3.321557 -1.635006 26 6 0 1.319442 4.017263 -2.555452 27 15 0 1.965017 5.658843 -2.298447 28 1 0 2.728769 1.461848 -0.975435 29 1 0 2.262262 0.239088 -2.123497 30 1 0 0.057442 -0.007574 -0.968152 31 1 0 0.506486 1.248672 0.157227 32 1 0 0.242202 1.629034 -2.865258 33 1 0 -0.988489 2.017767 -1.691447 34 1 0 0.537378 3.748851 -0.655204 35 1 0 1.476145 3.617868 -3.543969 36 8 0 1.514623 6.704057 -3.210129 37 8 0 3.537692 5.409836 -2.317073 38 8 0 1.647432 6.010826 -0.771032 39 1 0 1.086979 6.776396 -0.705622 40 1 0 4.028099 6.193758 -2.543154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521272 0.000000 3 O 1.395147 2.420070 0.000000 4 N 5.982485 6.653225 6.718428 0.000000 5 C 4.826641 5.505870 5.698307 1.340874 0.000000 6 C 3.589045 4.353942 4.358147 2.398653 1.406291 7 N 3.621370 4.408357 3.996960 3.053432 2.554956 8 C 2.537995 3.388612 2.754276 4.242438 3.493786 9 N 1.449310 2.457519 2.266198 4.574424 3.490541 10 C 2.506967 3.300246 3.542018 3.604890 2.357637 11 N 3.043251 3.637933 4.275567 4.128862 2.788345 12 C 4.324454 4.865181 5.513170 3.515190 2.284046 13 N 5.101097 5.696370 6.161009 2.307223 1.324321 14 H 1.082541 2.147525 2.049437 6.201324 4.954535 15 H 2.155266 1.087166 2.717496 7.698795 6.518632 16 H 2.150991 1.083187 3.344861 6.346444 5.156984 17 C 7.283305 7.908204 8.091879 1.449048 2.463029 18 H 6.057293 6.751189 6.623945 0.994665 1.995354 19 H 2.826496 3.582623 2.542622 5.144459 4.515165 20 H 5.034149 5.466451 6.274834 4.341091 3.228968 21 H 2.151979 1.084447 2.671924 6.700197 5.691061 22 H 1.931133 2.547482 0.947778 7.627620 6.568392 23 C 8.400206 9.040513 9.066608 2.431337 3.720292 24 C 9.787539 10.406045 10.511846 3.815842 4.999692 25 C 10.266186 10.694889 11.123361 4.456298 5.502170 26 C 10.784811 11.175715 11.742374 5.207691 6.058069 27 P 11.702006 11.891260 12.759159 6.494285 7.201904 28 H 7.488727 7.930981 8.430414 2.082022 2.775327 29 H 7.478555 8.225557 8.291238 2.081910 2.760554 30 H 8.384085 9.169112 8.905514 2.643812 3.926555 31 H 8.431854 8.943686 9.076106 2.674039 3.967228 32 H 9.940045 10.653782 10.674527 4.102719 5.156407 33 H 10.533690 11.179313 11.166786 4.566151 5.831434 34 H 10.368051 10.684925 11.212226 4.679542 5.749346 35 H 10.872613 11.359988 11.832091 5.387383 6.151270 36 O 13.100489 13.308020 14.162142 7.839689 8.566944 37 O 10.942881 11.036982 12.101255 6.319302 6.744049 38 O 11.677985 11.742864 12.696237 6.552139 7.329044 39 H 12.576212 12.625516 13.574254 7.393028 8.223309 40 H 11.594012 11.613727 12.794279 7.209393 7.559172 6 7 8 9 10 6 C 0.000000 7 N 1.379668 0.000000 8 C 2.102125 1.283968 0.000000 9 N 2.176307 2.225003 1.371675 0.000000 10 C 1.371381 2.265073 2.182076 1.364237 0.000000 11 N 2.414016 3.552802 3.488813 2.426927 1.333439 12 C 2.633017 3.989103 4.307599 3.509827 2.186900 13 N 2.346426 3.686839 4.387264 3.986338 2.642417 14 H 3.894160 4.218300 3.300694 2.038301 2.632387 15 H 5.380232 5.430664 4.341729 3.394141 4.251074 16 H 4.206854 4.546759 3.764511 2.713538 3.106753 17 C 3.754251 4.502474 5.681179 5.917026 4.819671 18 H 2.542466 2.709643 3.985773 4.609856 3.892875 19 H 3.145719 2.091629 1.068544 2.128452 3.197547 20 H 3.707492 5.063359 5.332306 4.423645 3.168702 21 H 4.477387 4.260784 3.236148 2.726157 3.694390 22 H 5.249099 4.927664 3.672849 3.106314 4.333695 23 C 4.811184 5.219632 6.486399 6.976793 6.034473 24 C 6.212687 6.726763 7.981660 8.388741 7.355171 25 C 6.768560 7.391960 8.609377 8.912348 7.815310 26 C 7.406346 8.205151 9.366633 9.500178 8.302603 27 P 8.506671 9.345657 10.443188 10.493151 9.290101 28 H 4.100646 4.972943 6.081824 6.185634 5.018462 29 H 4.091157 4.972406 6.076863 6.173014 5.002007 30 H 4.849554 5.082490 6.347206 6.950862 6.120126 31 H 4.894544 5.124719 6.393754 7.001046 6.168743 32 H 6.427838 7.058423 8.276456 8.577880 7.480777 33 H 6.946016 7.294334 8.571919 9.108151 8.161531 34 H 6.909809 7.414611 8.626536 9.010663 7.993941 35 H 7.543006 8.428994 9.566266 9.617647 8.369699 36 O 9.898636 10.748508 11.858687 11.897602 10.672071 37 O 8.023222 9.012629 9.992591 9.850793 8.603657 38 O 8.505110 9.179843 10.276160 10.451456 9.362793 39 H 9.384190 10.004439 11.116037 11.338655 10.273324 40 H 8.812415 9.831691 10.767686 10.561990 9.312268 11 12 13 14 15 11 N 0.000000 12 C 1.309130 0.000000 13 N 2.380656 1.331656 0.000000 14 H 2.731779 4.020633 4.984199 0.000000 15 H 4.424375 5.677768 6.621139 2.493527 0.000000 16 H 3.148399 4.264134 5.161393 2.472367 1.756587 17 C 5.063310 4.142370 2.810719 7.399268 8.937920 18 H 4.674603 4.278097 3.183823 6.415511 7.813700 19 H 4.463321 5.355904 5.452274 3.730741 4.406328 20 H 2.028322 1.075006 2.034939 4.566921 6.160519 21 H 4.291851 5.435632 6.077562 3.045672 1.764835 22 H 4.906963 6.188886 6.945452 2.370910 2.444597 23 C 6.458095 5.626771 4.299972 8.622604 10.099238 24 C 7.608304 6.619763 5.299772 9.932912 11.452634 25 C 7.935381 6.872547 5.610453 10.414209 11.734409 26 C 8.213368 7.039012 5.877520 10.825396 12.175169 27 P 9.093043 7.920503 6.897271 11.752688 12.859266 28 H 5.091167 4.071204 2.807117 7.592976 8.950158 29 H 5.069215 4.043068 2.778708 7.447431 9.207441 30 H 6.665823 5.947385 4.662351 8.615023 10.216889 31 H 6.712273 5.990288 4.701030 8.777520 10.023413 32 H 7.614572 6.558215 5.282905 9.974582 11.668747 33 H 8.520956 7.594072 6.265509 10.735394 12.239331 34 H 8.207231 7.230333 5.985268 10.614299 11.739132 35 H 8.181359 6.951241 5.834329 10.814555 12.331266 36 O 10.424906 9.214948 8.213231 13.111021 14.263773 37 O 8.224211 7.040135 6.204803 10.916948 11.944404 38 O 9.324306 8.276610 7.233545 11.868529 12.735381 39 H 10.263418 9.223291 8.167730 12.790304 13.622009 40 H 8.852764 7.676684 6.942949 11.539503 12.483889 16 17 18 19 20 16 H 0.000000 17 C 7.487719 0.000000 18 H 6.575044 2.123096 0.000000 19 H 4.197038 6.593364 4.749489 0.000000 20 H 4.756098 4.701343 5.189329 6.364759 0.000000 21 H 1.767264 8.004993 6.664662 3.221810 6.139534 22 H 3.549707 8.986902 7.556911 3.385613 6.862083 23 C 8.702105 1.525166 2.516653 7.265361 6.224043 24 C 9.989901 2.556673 4.039025 8.786630 7.031875 25 C 10.154198 3.144225 4.805948 9.454667 7.159539 26 C 10.541988 3.816374 5.737653 10.279485 7.127656 27 P 11.151041 5.221100 7.047614 11.361221 7.884693 28 H 7.381423 1.083683 2.830713 7.030082 4.489042 29 H 7.802611 1.084983 2.834572 7.024363 4.459310 30 H 8.947896 2.142987 2.474997 7.049502 6.620715 31 H 8.618202 2.150335 2.509134 7.098184 6.659514 32 H 10.230751 2.776977 4.461720 9.124104 6.870269 33 H 10.822886 3.470476 4.589200 9.296687 8.059413 34 H 10.148454 3.569165 4.896724 9.415895 7.587107 35 H 10.729226 3.949716 6.003612 10.513569 6.946317 36 O 12.552271 6.505345 8.386668 12.781470 9.101816 37 O 10.211308 5.180780 7.022001 10.961037 6.854034 38 O 11.029541 5.462501 6.946184 11.115035 8.384282 39 H 11.920393 6.295067 7.727897 11.926756 9.334577 40 H 10.740463 6.104605 7.928153 11.741159 7.397365 21 22 23 24 25 21 H 0.000000 22 H 2.856967 0.000000 23 C 9.009138 9.992548 0.000000 24 C 10.420444 11.429270 1.535775 0.000000 25 C 10.697604 12.010919 2.538602 1.504381 0.000000 26 C 11.274321 12.598646 3.607579 2.509973 1.322892 27 P 11.968578 13.571940 5.140334 4.181525 2.752131 28 H 8.033830 9.288138 2.162178 2.822503 2.850034 29 H 8.448340 9.169833 2.155066 2.782618 3.502611 30 H 9.132168 9.846756 1.087107 2.144181 3.450483 31 H 8.789366 9.997810 1.088387 2.158541 2.745258 32 H 10.769800 11.581891 2.164997 1.085532 2.136146 33 H 11.128484 12.099380 2.141910 1.087719 2.112158 34 H 10.588161 12.094880 2.856028 2.199889 1.077400 35 H 11.550286 12.680821 3.903945 2.758790 2.092400 36 O 13.409307 14.975023 6.317759 5.148424 3.825161 37 O 11.199919 12.855854 5.549896 4.909029 3.610638 38 O 11.680592 13.509106 5.206939 4.478898 2.988233 39 H 12.528631 14.392020 5.892773 5.056862 3.601616 40 H 11.796935 13.517971 6.501508 5.833331 4.509522 26 27 28 29 30 26 C 0.000000 27 P 1.782584 0.000000 28 H 3.318554 4.466369 0.000000 29 H 3.917921 5.430719 1.740924 0.000000 30 H 4.506825 6.125097 3.048809 2.501378 0.000000 31 H 3.960381 5.254261 2.503379 3.050198 1.745357 32 H 2.638193 4.419132 3.127683 2.561797 2.512296 33 H 3.173489 4.727482 3.826189 3.730650 2.391471 34 H 2.072344 2.895940 3.183571 4.177266 3.799869 35 H 1.077608 2.440471 3.579785 3.748584 4.668124 36 O 2.772285 1.458249 5.826557 6.598149 7.224668 37 O 2.629965 1.592375 4.247466 5.329244 6.578758 38 O 2.695557 1.599297 4.680200 5.959878 6.228006 39 H 3.329973 2.134705 5.568904 6.791764 6.866667 40 H 3.474781 2.145303 5.151405 6.225142 7.530157 31 32 33 34 35 31 H 0.000000 32 H 3.057767 0.000000 33 H 2.498811 1.744576 0.000000 34 H 2.629049 3.076539 2.529570 0.000000 35 H 4.500243 2.436950 3.473699 3.040297 0.000000 36 O 6.489734 5.243458 5.525693 4.026896 3.104431 37 O 5.711887 5.045317 5.690682 3.810848 2.994394 38 O 4.984128 5.055745 4.872347 2.522333 3.666711 39 H 5.624697 5.645618 5.284314 3.077438 4.264265 40 H 6.644373 5.939148 6.582588 4.661229 3.761556 36 37 38 39 40 36 O 0.000000 37 O 2.562297 0.000000 38 O 2.539174 2.514859 0.000000 39 H 2.541784 3.235777 0.951043 0.000000 40 H 2.650061 0.951916 2.973459 3.516557 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.023160 -0.759233 0.085530 2 6 0 -6.141238 -1.806842 1.182271 3 8 0 -7.035529 0.197615 0.162893 4 7 0 -0.418319 1.321226 -0.132563 5 6 0 -1.372351 0.425926 -0.426169 6 6 0 -2.697415 0.588293 0.015981 7 7 0 -3.326787 1.560502 0.765770 8 6 0 -4.545423 1.162479 0.837019 9 7 0 -4.779980 -0.020793 0.184069 10 6 0 -3.581110 -0.394948 -0.348719 11 7 0 -3.301510 -1.482182 -1.068307 12 6 0 -2.041312 -1.518185 -1.421050 13 7 0 -1.074564 -0.644310 -1.147100 14 1 0 -6.016239 -1.238769 -0.884981 15 1 0 -7.070184 -2.361580 1.076185 16 1 0 -5.320429 -2.510685 1.117685 17 6 0 0.960939 1.203179 -0.560877 18 1 0 -0.698475 2.110859 0.403489 19 1 0 -5.335632 1.680650 1.335873 20 1 0 -1.734902 -2.367935 -2.003867 21 1 0 -6.128821 -1.332051 2.157179 22 1 0 -7.878953 -0.234217 0.183843 23 6 0 1.752246 2.415478 -0.080987 24 6 0 3.218434 2.403079 -0.537868 25 6 0 4.031563 1.313611 0.106372 26 6 0 4.684235 0.365598 -0.545804 27 15 0 5.677096 -0.888255 0.241397 28 1 0 1.387769 0.286182 -0.171902 29 1 0 1.002340 1.133867 -1.642852 30 1 0 1.281606 3.319587 -0.458989 31 1 0 1.710557 2.471882 1.005138 32 1 0 3.273151 2.319466 -1.618791 33 1 0 3.665564 3.358805 -0.273678 34 1 0 4.072528 1.331090 1.182851 35 1 0 4.660559 0.316015 -1.622010 36 8 0 7.072830 -0.990076 -0.168543 37 8 0 4.823032 -2.207031 -0.017567 38 8 0 5.525686 -0.632000 1.812752 39 1 0 6.368034 -0.441944 2.211264 40 1 0 5.352615 -2.997187 0.019043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6616684 0.0747851 0.0708105 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.9470491363 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002941 0.000033 -0.000071 Ang= -0.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.39998575 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745686 0.000796280 0.000117891 2 6 0.000332362 -0.000010161 0.000095477 3 8 0.000739044 -0.000552170 0.000199846 4 7 0.000397157 -0.000200223 -0.000303692 5 6 -0.001987702 -0.001052710 0.002648147 6 6 -0.000914686 0.001012718 -0.000232058 7 7 0.000537733 -0.001163033 0.000044077 8 6 -0.001510334 0.001396270 0.000259799 9 7 0.000979504 -0.000222701 -0.001197632 10 6 0.000989714 -0.000271853 -0.000280983 11 7 0.000568413 -0.001677031 0.001000598 12 6 -0.001904752 0.002167797 0.000106663 13 7 0.002892270 0.000129930 -0.002036120 14 1 -0.000026657 -0.000085832 0.000106147 15 1 -0.000142552 0.000063077 -0.000066403 16 1 -0.000037154 -0.000094364 0.000065307 17 6 0.000500408 0.000335882 -0.000127583 18 1 0.000071696 -0.000047453 0.000125730 19 1 0.000229528 -0.000125878 -0.000028052 20 1 -0.000003026 -0.000204318 -0.000346846 21 1 0.000018974 -0.000019831 -0.000139349 22 1 -0.000518317 0.000151483 -0.000108640 23 6 -0.000540962 -0.000210807 0.000163786 24 6 -0.000062305 0.000170161 0.000156827 25 6 -0.000209633 0.000087416 -0.000485279 26 6 0.000721027 0.001188014 0.000474434 27 15 0.000352605 -0.000751829 -0.000121249 28 1 -0.000129697 -0.000200295 0.000006505 29 1 -0.000243979 -0.000052468 0.000179064 30 1 0.000116666 0.000131247 -0.000177200 31 1 0.000136740 -0.000024398 -0.000226181 32 1 0.000246622 -0.000060878 0.000206283 33 1 0.000068942 0.000043252 0.000010023 34 1 0.000049261 -0.000152631 0.000221512 35 1 -0.000069373 -0.000019323 0.000033027 36 8 0.000401758 -0.000529935 0.000671108 37 8 -0.000878589 0.000979803 -0.000376372 38 8 -0.000691410 -0.000533156 -0.000272254 39 1 0.000520960 0.000026148 -0.000331026 40 1 -0.000254569 -0.000416198 -0.000035333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892270 RMS 0.000708905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002502229 RMS 0.000347012 Search for a local minimum. Step number 14 out of a maximum of 216 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 10 11 12 13 14 DE= -7.89D-05 DEPred=-5.64D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.6124D+00 5.2009D-01 Trust test= 1.40D+00 RLast= 1.73D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00238 0.00249 0.00282 0.00302 Eigenvalues --- 0.01312 0.01329 0.01426 0.01532 0.01698 Eigenvalues --- 0.01743 0.01851 0.01955 0.02034 0.02080 Eigenvalues --- 0.02221 0.02306 0.02447 0.02739 0.02836 Eigenvalues --- 0.03119 0.03290 0.03418 0.03968 0.04040 Eigenvalues --- 0.04516 0.04739 0.05126 0.05387 0.05459 Eigenvalues --- 0.05595 0.05637 0.05716 0.06447 0.08187 Eigenvalues --- 0.08392 0.08572 0.09223 0.09577 0.10661 Eigenvalues --- 0.12176 0.12511 0.12809 0.12937 0.14725 Eigenvalues --- 0.15226 0.15924 0.15994 0.16000 0.16002 Eigenvalues --- 0.16008 0.16046 0.16160 0.16266 0.16525 Eigenvalues --- 0.16677 0.18794 0.19925 0.20804 0.21069 Eigenvalues --- 0.21809 0.21954 0.22010 0.22123 0.22291 Eigenvalues --- 0.22618 0.23928 0.24194 0.24907 0.25109 Eigenvalues --- 0.25316 0.26176 0.28031 0.28145 0.28494 Eigenvalues --- 0.28971 0.32511 0.33396 0.33692 0.33742 Eigenvalues --- 0.33769 0.33792 0.33821 0.33821 0.33859 Eigenvalues --- 0.33913 0.33979 0.35810 0.38252 0.38462 Eigenvalues --- 0.38487 0.38502 0.40284 0.41068 0.41387 Eigenvalues --- 0.41670 0.43454 0.44174 0.44981 0.47810 Eigenvalues --- 0.48835 0.49180 0.49638 0.49784 0.52129 Eigenvalues --- 0.53725 0.58660 0.59965 0.61933 0.62518 Eigenvalues --- 0.68065 0.68204 0.70842 0.88792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-8.19825544D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38623 0.20819 -0.61017 -0.00117 -0.01661 RFO-DIIS coefs: -0.05593 0.08946 Iteration 1 RMS(Cart)= 0.02221326 RMS(Int)= 0.00018074 Iteration 2 RMS(Cart)= 0.00029890 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87479 0.00004 -0.00005 0.00000 -0.00004 2.87474 R2 2.63645 0.00031 -0.00040 0.00057 0.00017 2.63662 R3 2.73880 -0.00038 0.00063 -0.00030 0.00033 2.73913 R4 2.04571 -0.00009 0.00016 -0.00012 0.00004 2.04574 R5 2.05445 -0.00016 0.00016 -0.00022 -0.00006 2.05439 R6 2.04693 -0.00012 0.00003 -0.00019 -0.00016 2.04677 R7 2.04931 -0.00013 0.00009 -0.00021 -0.00013 2.04918 R8 1.79104 -0.00052 0.00016 -0.00040 -0.00024 1.79080 R9 2.53389 -0.00055 0.00034 -0.00071 -0.00037 2.53351 R10 2.73830 0.00002 -0.00050 0.00024 -0.00026 2.73804 R11 1.87965 0.00005 -0.00006 0.00008 0.00002 1.87967 R12 2.65750 -0.00091 -0.00078 -0.00072 -0.00150 2.65601 R13 2.50260 0.00250 0.00055 0.00157 0.00212 2.50473 R14 2.60719 0.00002 0.00061 -0.00022 0.00040 2.60759 R15 2.59154 0.00087 0.00076 0.00050 0.00126 2.59279 R16 2.42635 -0.00110 0.00025 -0.00078 -0.00053 2.42582 R17 2.59209 0.00078 -0.00034 0.00092 0.00059 2.59268 R18 2.01926 0.00002 -0.00008 -0.00000 -0.00008 2.01917 R19 2.57803 -0.00059 0.00020 -0.00046 -0.00025 2.57778 R20 2.51983 -0.00046 -0.00077 -0.00026 -0.00103 2.51880 R21 2.47390 0.00154 0.00147 0.00061 0.00208 2.47598 R22 2.51647 -0.00136 -0.00085 -0.00145 -0.00230 2.51416 R23 2.03147 0.00016 -0.00033 0.00030 -0.00003 2.03144 R24 2.88215 0.00006 -0.00001 0.00020 0.00019 2.88234 R25 2.04786 -0.00024 0.00025 -0.00045 -0.00020 2.04766 R26 2.05032 -0.00019 0.00010 -0.00024 -0.00014 2.05018 R27 2.90219 -0.00015 0.00012 -0.00004 0.00008 2.90228 R28 2.05433 -0.00016 0.00015 -0.00031 -0.00016 2.05417 R29 2.05675 -0.00024 0.00008 -0.00025 -0.00017 2.05658 R30 2.84287 -0.00016 -0.00037 -0.00014 -0.00051 2.84236 R31 2.05136 -0.00014 0.00012 -0.00016 -0.00004 2.05132 R32 2.05549 -0.00006 0.00021 -0.00024 -0.00002 2.05547 R33 2.49990 -0.00001 0.00010 -0.00006 0.00004 2.49994 R34 2.03599 0.00013 -0.00033 0.00026 -0.00006 2.03593 R35 3.36859 -0.00139 0.00386 -0.00261 0.00125 3.36984 R36 2.03638 -0.00003 -0.00037 0.00015 -0.00023 2.03616 R37 2.75569 -0.00092 0.00095 -0.00067 0.00028 2.75597 R38 3.00915 -0.00120 -0.00002 -0.00083 -0.00085 3.00830 R39 3.02223 -0.00065 -0.00066 -0.00039 -0.00105 3.02118 R40 1.79886 -0.00047 0.00029 -0.00050 -0.00021 1.79865 R41 1.79721 -0.00031 0.00037 -0.00029 0.00008 1.79729 A1 1.95627 -0.00010 0.00041 -0.00028 0.00013 1.95640 A2 1.94812 0.00014 -0.00069 0.00097 0.00027 1.94839 A3 1.91960 -0.00003 0.00038 -0.00095 -0.00056 1.91904 A4 1.84338 0.00012 -0.00112 0.00175 0.00063 1.84400 A5 1.93709 -0.00006 0.00021 -0.00122 -0.00102 1.93608 A6 1.85581 -0.00006 0.00077 -0.00016 0.00062 1.85643 A7 1.92555 -0.00005 0.00002 -0.00007 -0.00005 1.92550 A8 1.92375 0.00004 -0.00011 0.00011 -0.00000 1.92375 A9 1.92381 -0.00006 -0.00038 -0.00025 -0.00063 1.92318 A10 1.88611 0.00001 0.00003 0.00006 0.00009 1.88620 A11 1.89748 0.00006 0.00014 0.00019 0.00033 1.89782 A12 1.90648 0.00000 0.00032 -0.00004 0.00028 1.90676 A13 1.91185 0.00032 -0.00084 0.00140 0.00056 1.91241 A14 2.16291 0.00008 -0.00029 0.00034 0.00005 2.16296 A15 2.03495 -0.00016 0.00032 -0.00060 -0.00028 2.03467 A16 2.08525 0.00008 -0.00002 0.00027 0.00025 2.08551 A17 2.12289 0.00013 0.00081 0.00017 0.00098 2.12387 A18 2.09302 -0.00001 -0.00095 -0.00002 -0.00097 2.09205 A19 2.06728 -0.00012 0.00013 -0.00015 -0.00001 2.06726 A20 2.32136 -0.00000 0.00023 0.00001 0.00024 2.32160 A21 2.02725 0.00001 0.00007 0.00001 0.00008 2.02734 A22 1.93457 -0.00001 -0.00030 -0.00001 -0.00032 1.93425 A23 1.81798 0.00003 0.00015 0.00005 0.00019 1.81818 A24 1.98592 0.00023 -0.00008 0.00023 0.00014 1.98605 A25 2.18642 0.00014 -0.00065 0.00097 0.00032 2.18675 A26 2.11076 -0.00038 0.00079 -0.00123 -0.00045 2.11031 A27 2.23772 -0.00016 0.00100 -0.00036 0.00064 2.23836 A28 2.19877 0.00016 -0.00135 0.00062 -0.00073 2.19804 A29 1.84650 -0.00000 0.00044 -0.00033 0.00011 1.84661 A30 1.83981 -0.00025 -0.00019 0.00008 -0.00012 1.83969 A31 2.20556 0.00036 -0.00015 0.00031 0.00016 2.20572 A32 2.23781 -0.00011 0.00035 -0.00039 -0.00004 2.23776 A33 1.94946 -0.00032 0.00019 -0.00065 -0.00047 1.94899 A34 2.24639 0.00026 -0.00040 0.00083 0.00045 2.24684 A35 2.02884 -0.00013 -0.00037 -0.00026 -0.00060 2.02824 A36 2.00792 -0.00013 0.00061 -0.00050 0.00014 2.00805 A37 2.07040 -0.00020 0.00013 -0.00034 -0.00021 2.07018 A38 1.91355 -0.00003 0.00029 -0.00034 -0.00005 1.91350 A39 1.91531 -0.00003 0.00045 -0.00017 0.00028 1.91559 A40 1.91377 0.00007 0.00005 -0.00012 -0.00007 1.91370 A41 1.93404 0.00007 -0.00060 0.00059 -0.00001 1.93404 A42 1.92278 -0.00016 -0.00016 -0.00061 -0.00078 1.92200 A43 1.86383 0.00008 -0.00003 0.00067 0.00063 1.86446 A44 1.97719 0.00006 -0.00099 0.00057 -0.00042 1.97677 A45 1.90396 -0.00003 0.00065 -0.00075 -0.00011 1.90385 A46 1.91273 -0.00006 -0.00024 0.00020 -0.00003 1.91270 A47 1.89292 -0.00005 0.00099 -0.00094 0.00005 1.89298 A48 1.91119 -0.00001 -0.00015 0.00024 0.00009 1.91128 A49 1.86221 0.00009 -0.00020 0.00067 0.00047 1.86268 A50 1.97628 0.00036 -0.00056 0.00096 0.00040 1.97668 A51 1.92301 -0.00019 0.00054 -0.00055 -0.00002 1.92299 A52 1.88925 -0.00012 0.00086 -0.00086 -0.00001 1.88924 A53 1.92133 -0.00009 -0.00001 0.00025 0.00025 1.92158 A54 1.88611 -0.00011 -0.00049 -0.00045 -0.00095 1.88516 A55 1.86378 0.00014 -0.00033 0.00063 0.00030 1.86408 A56 2.18282 0.00011 0.00002 0.00030 0.00032 2.18313 A57 2.02270 -0.00022 0.00010 -0.00067 -0.00057 2.02213 A58 2.07766 0.00011 -0.00012 0.00037 0.00025 2.07791 A59 2.16657 -0.00005 -0.00162 0.00060 -0.00102 2.16555 A60 2.11120 -0.00003 0.00189 -0.00110 0.00079 2.11199 A61 2.00524 0.00009 -0.00030 0.00047 0.00017 2.00541 A62 2.04662 0.00029 0.00024 0.00139 0.00163 2.04825 A63 1.78440 0.00032 0.00003 0.00071 0.00074 1.78514 A64 1.84259 -0.00056 0.00005 -0.00175 -0.00170 1.84089 A65 1.99304 -0.00050 -0.00191 -0.00157 -0.00348 1.98956 A66 1.95844 0.00001 -0.00115 -0.00006 -0.00120 1.95724 A67 1.81492 0.00048 0.00329 0.00131 0.00461 1.81953 A68 1.96363 -0.00002 -0.00222 -0.00005 -0.00227 1.96135 A69 1.93893 -0.00058 -0.00161 -0.00111 -0.00272 1.93621 D1 1.09854 -0.00012 0.00151 -0.00202 -0.00051 1.09804 D2 -3.10304 -0.00011 0.00149 -0.00191 -0.00042 -3.10346 D3 -0.99723 -0.00012 0.00157 -0.00205 -0.00048 -0.99771 D4 -3.12078 0.00006 -0.00010 0.00066 0.00056 -3.12022 D5 -1.03917 0.00007 -0.00013 0.00077 0.00064 -1.03853 D6 1.06664 0.00006 -0.00004 0.00063 0.00058 1.06722 D7 -1.06527 0.00005 0.00067 0.00046 0.00113 -1.06413 D8 1.01634 0.00006 0.00065 0.00057 0.00122 1.01755 D9 3.12215 0.00005 0.00073 0.00043 0.00116 3.12331 D10 -0.92646 0.00012 0.00018 0.00235 0.00253 -0.92393 D11 -3.05147 -0.00007 0.00153 0.00019 0.00171 -3.04976 D12 1.22755 -0.00004 0.00113 0.00000 0.00114 1.22869 D13 -1.62043 0.00004 -0.01765 0.00062 -0.01704 -1.63747 D14 1.49688 -0.00009 -0.01256 -0.00359 -0.01615 1.48072 D15 0.50984 0.00008 -0.01828 0.00196 -0.01632 0.49351 D16 -2.65604 -0.00006 -0.01319 -0.00225 -0.01544 -2.67148 D17 2.56927 0.00004 -0.01821 0.00132 -0.01689 2.55238 D18 -0.59660 -0.00009 -0.01312 -0.00289 -0.01601 -0.61261 D19 3.14082 0.00005 -0.00009 0.00011 0.00002 3.14085 D20 0.00171 -0.00006 -0.00038 -0.00096 -0.00134 0.00037 D21 -0.01321 0.00009 -0.00004 0.00157 0.00154 -0.01168 D22 3.13086 -0.00003 -0.00032 0.00050 0.00017 3.13103 D23 3.11410 -0.00006 -0.00317 0.00033 -0.00284 3.11126 D24 -1.04104 -0.00001 -0.00344 0.00074 -0.00270 -1.04374 D25 1.00100 0.00011 -0.00319 0.00138 -0.00180 0.99920 D26 -0.01471 -0.00009 -0.00323 -0.00116 -0.00439 -0.01910 D27 2.11333 -0.00004 -0.00350 -0.00075 -0.00425 2.10908 D28 -2.12781 0.00008 -0.00324 -0.00011 -0.00336 -2.13116 D29 0.00113 -0.00000 0.00026 -0.00073 -0.00046 0.00067 D30 -3.14137 -0.00013 0.00111 -0.00152 -0.00041 3.14141 D31 3.14028 0.00012 0.00055 0.00033 0.00088 3.14116 D32 -0.00222 -0.00001 0.00139 -0.00046 0.00094 -0.00129 D33 3.13910 0.00001 0.00058 0.00003 0.00061 3.13970 D34 -0.00009 -0.00011 0.00030 -0.00101 -0.00072 -0.00081 D35 3.13803 0.00011 -0.00091 0.00102 0.00012 3.13814 D36 -0.00270 0.00023 -0.00172 0.00178 0.00006 -0.00263 D37 -3.13869 -0.00002 -0.00091 0.00041 -0.00051 -3.13919 D38 0.00777 0.00002 -0.00034 0.00005 -0.00029 0.00748 D39 0.00220 -0.00012 -0.00025 -0.00021 -0.00046 0.00173 D40 -3.13453 -0.00008 0.00032 -0.00057 -0.00025 -3.13478 D41 0.00219 -0.00026 0.00312 -0.00274 0.00038 0.00257 D42 -3.12504 -0.00005 -0.00075 -0.00011 -0.00086 -3.12590 D43 3.12027 0.00008 0.00087 -0.00083 0.00005 3.12032 D44 -0.00090 0.00019 -0.00337 0.00270 -0.00068 -0.00158 D45 -0.03500 -0.00011 0.00454 -0.00331 0.00124 -0.03376 D46 3.12702 -0.00001 0.00030 0.00022 0.00051 3.12753 D47 -3.12259 0.00008 -0.00217 0.00208 -0.00008 -3.12267 D48 0.01401 0.00004 -0.00276 0.00245 -0.00030 0.01372 D49 -0.00083 -0.00003 0.00200 -0.00136 0.00065 -0.00018 D50 3.13578 -0.00007 0.00142 -0.00099 0.00043 3.13621 D51 -0.00970 0.00010 -0.00228 0.00175 -0.00053 -0.01024 D52 3.13786 0.00015 -0.00158 0.00131 -0.00027 3.13759 D53 0.00715 -0.00025 0.00443 -0.00359 0.00084 0.00799 D54 3.13925 0.00035 -0.00603 0.00498 -0.00106 3.13818 D55 -0.00271 0.00027 -0.00362 0.00339 -0.00023 -0.00294 D56 -3.13490 -0.00033 0.00677 -0.00510 0.00166 -3.13325 D57 -3.10209 -0.00002 -0.00650 0.00043 -0.00607 -3.10816 D58 -0.99187 -0.00006 -0.00544 -0.00092 -0.00635 -0.99822 D59 1.04108 -0.00000 -0.00544 -0.00043 -0.00587 1.03521 D60 1.06430 -0.00001 -0.00687 0.00049 -0.00638 1.05791 D61 -3.10867 -0.00005 -0.00581 -0.00086 -0.00667 -3.11533 D62 -1.07571 0.00001 -0.00581 -0.00037 -0.00619 -1.08190 D63 -0.99444 -0.00005 -0.00636 -0.00032 -0.00668 -1.00112 D64 1.11578 -0.00009 -0.00529 -0.00167 -0.00696 1.10882 D65 -3.13445 -0.00003 -0.00530 -0.00118 -0.00648 -3.14093 D66 -1.18657 0.00000 -0.01047 -0.00007 -0.01054 -1.19711 D67 0.97369 0.00000 -0.01047 0.00053 -0.00994 0.96375 D68 3.00583 -0.00000 -0.01008 0.00048 -0.00960 2.99623 D69 2.98017 0.00003 -0.01134 0.00117 -0.01017 2.97000 D70 -1.14275 0.00003 -0.01135 0.00178 -0.00957 -1.15232 D71 0.88939 0.00003 -0.01096 0.00173 -0.00923 0.88016 D72 0.95430 -0.00004 -0.01157 0.00077 -0.01081 0.94349 D73 3.11456 -0.00004 -0.01158 0.00137 -0.01021 3.10435 D74 -1.13649 -0.00004 -0.01119 0.00132 -0.00987 -1.14635 D75 2.12659 0.00011 -0.01093 0.00500 -0.00593 2.12066 D76 -1.01904 0.00008 -0.00951 0.00488 -0.00463 -1.02367 D77 -0.03459 0.00016 -0.01122 0.00483 -0.00639 -0.04097 D78 3.10296 0.00014 -0.00980 0.00472 -0.00508 3.09788 D79 -2.06402 0.00011 -0.01054 0.00420 -0.00633 -2.07036 D80 1.07353 0.00008 -0.00912 0.00409 -0.00503 1.06850 D81 3.11137 -0.00011 -0.00200 -0.00123 -0.00323 3.10814 D82 -0.00935 0.00005 -0.00058 0.00111 0.00053 -0.00883 D83 -0.02607 -0.00008 -0.00346 -0.00111 -0.00457 -0.03064 D84 3.13640 0.00007 -0.00204 0.00123 -0.00081 3.13559 D85 -2.15174 0.00018 0.03748 0.00081 0.03829 -2.11344 D86 1.93760 0.00039 0.03978 0.00140 0.04117 1.97877 D87 0.04402 -0.00007 0.03617 0.00027 0.03644 0.08046 D88 0.97013 0.00003 0.03616 -0.00141 0.03475 1.00488 D89 -1.22373 0.00024 0.03846 -0.00083 0.03763 -1.18610 D90 -3.11731 -0.00022 0.03485 -0.00195 0.03290 -3.08441 D91 2.73594 0.00013 -0.03866 -0.00155 -0.04021 2.69572 D92 0.50743 -0.00017 -0.03780 -0.00285 -0.04065 0.46678 D93 -1.63259 -0.00021 -0.03755 -0.00277 -0.04031 -1.67290 D94 -2.08391 -0.00011 -0.00137 -0.00946 -0.01083 -2.09474 D95 0.16513 -0.00016 -0.00180 -0.00902 -0.01083 0.15430 D96 2.32776 -0.00045 -0.00264 -0.01011 -0.01274 2.31502 Item Value Threshold Converged? Maximum Force 0.002502 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.096740 0.001800 NO RMS Displacement 0.022219 0.001200 NO Predicted change in Energy=-3.885282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.729550 -4.137808 1.981246 2 6 0 7.637142 -3.374293 2.933885 3 8 0 6.277908 -5.336506 2.534264 4 7 0 2.541075 -0.456038 -0.184974 5 6 0 3.773929 -0.982361 -0.163311 6 6 0 4.135576 -1.977892 0.760569 7 7 0 3.447576 -2.620858 1.769188 8 6 0 4.306658 -3.434959 2.266252 9 7 0 5.535775 -3.381461 1.658997 10 6 0 5.426423 -2.436152 0.681649 11 7 0 6.360756 -2.023745 -0.174824 12 6 0 5.902247 -1.100161 -0.983197 13 7 0 4.686192 -0.562349 -1.028279 14 1 0 7.241836 -4.313193 1.043835 15 1 0 8.534536 -3.950846 3.143955 16 1 0 7.938545 -2.433247 2.490371 17 6 0 2.116608 0.571457 -1.114180 18 1 0 1.892835 -0.813511 0.479389 19 1 0 4.119955 -4.115496 3.068564 20 1 0 6.598602 -0.712180 -1.704420 21 1 0 7.121149 -3.180383 3.867711 22 1 0 7.017617 -5.843147 2.841159 23 6 0 0.645427 0.898614 -0.879581 24 6 0 0.094725 1.949342 -1.854998 25 6 0 0.671770 3.321298 -1.637968 26 6 0 1.330576 4.021578 -2.546638 27 15 0 1.961433 5.667333 -2.275580 28 1 0 2.731988 1.454619 -0.989810 29 1 0 2.264524 0.226425 -2.132071 30 1 0 0.058130 -0.010020 -0.984855 31 1 0 0.507052 1.244216 0.143064 32 1 0 0.261140 1.632520 -2.879824 33 1 0 -0.982273 2.011616 -1.716065 34 1 0 0.521023 3.745012 -0.658958 35 1 0 1.504082 3.626065 -3.533779 36 8 0 1.483934 6.722497 -3.161891 37 8 0 3.536048 5.439590 -2.329881 38 8 0 1.663304 5.990673 -0.738524 39 1 0 1.102422 6.754156 -0.654430 40 1 0 4.007203 6.225595 -2.587064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521249 0.000000 3 O 1.395237 2.420227 0.000000 4 N 5.982580 6.649315 6.721395 0.000000 5 C 4.826144 5.498942 5.701351 1.340677 0.000000 6 C 3.589428 4.351344 4.360719 2.398442 1.405498 7 N 3.621803 4.413235 3.996356 3.054004 2.554551 8 C 2.538825 3.397283 2.752006 4.242613 3.493109 9 N 1.449485 2.457872 2.266949 4.574556 3.490069 10 C 2.506538 3.292409 3.545316 3.605151 2.357583 11 N 3.042025 3.621770 4.280235 4.128894 2.788599 12 C 4.324310 4.850264 5.519083 3.514190 2.283818 13 N 5.100634 5.684530 6.165862 2.307378 1.325445 14 H 1.082560 2.147112 2.048830 6.203610 4.957622 15 H 2.155184 1.087134 2.717379 7.695260 6.512548 16 H 2.150908 1.083105 3.344930 6.340308 5.146952 17 C 7.282725 7.901396 8.095158 1.448910 2.462766 18 H 6.058081 6.751238 6.626377 0.994676 1.995017 19 H 2.827144 3.596960 2.536356 5.144901 4.514563 20 H 5.033509 5.447870 6.281217 4.340259 3.229054 21 H 2.151456 1.084380 2.671705 6.695027 5.681929 22 H 1.931479 2.547086 0.947649 7.630062 6.570813 23 C 8.400383 9.037938 9.069504 2.431264 3.720032 24 C 9.787291 10.400122 10.515748 3.815686 4.999323 25 C 10.268090 10.688741 11.126270 4.457999 5.506314 26 C 10.780828 11.158307 11.741610 5.204979 6.057197 27 P 11.704543 11.878687 12.761311 6.496329 7.208694 28 H 7.488853 7.923024 8.432795 2.082023 2.776260 29 H 7.476789 8.215479 8.296273 2.081688 2.759617 30 H 8.387148 9.171493 8.912985 2.646462 3.927792 31 H 8.429981 8.941895 9.073396 2.671277 3.965350 32 H 9.938160 10.642969 10.680879 4.101511 5.153323 33 H 10.533649 11.176957 11.170069 4.565911 5.830644 34 H 10.375709 10.687945 11.216611 4.685519 5.759785 35 H 10.862723 11.333583 11.829550 5.380837 6.144091 36 O 13.111620 13.302842 14.172083 7.842891 8.579068 37 O 10.977743 11.054896 12.136802 6.352088 6.781746 38 O 11.646894 11.699398 12.661387 6.529700 7.308134 39 H 12.539787 12.576329 13.532833 7.367293 8.199504 40 H 11.648209 11.653977 12.847813 7.250088 7.608129 6 7 8 9 10 6 C 0.000000 7 N 1.379878 0.000000 8 C 2.102236 1.283688 0.000000 9 N 2.176634 2.225136 1.371987 0.000000 10 C 1.372048 2.265545 2.182305 1.364103 0.000000 11 N 2.414226 3.552794 3.488509 2.426291 1.332893 12 C 2.632918 3.989180 4.307680 3.509960 2.187005 13 N 2.346682 3.687473 4.387468 3.986307 2.642524 14 H 3.896501 4.217410 3.298616 2.038920 2.636322 15 H 5.378097 5.434704 4.348730 3.394388 4.244717 16 H 4.202634 4.552374 3.774157 2.713595 3.095520 17 C 3.753677 4.502906 5.681110 5.916652 4.819293 18 H 2.542584 2.710592 3.986404 4.610516 3.893600 19 H 3.145860 2.091510 1.068500 2.128434 3.197565 20 H 3.707384 5.063395 5.332239 4.423487 3.168502 21 H 4.473697 4.267552 3.248206 2.726218 3.684694 22 H 5.251210 4.927216 3.671400 3.106969 4.336242 23 C 4.810979 5.220604 6.486967 6.977028 6.034569 24 C 6.212313 6.727783 7.982217 8.388721 7.354871 25 C 6.769959 7.390740 8.608273 8.913781 7.818924 26 C 7.402654 8.199391 9.360605 9.496107 8.300607 27 P 8.508500 9.341461 10.439351 10.494642 9.296119 28 H 4.100734 4.973294 6.081900 6.185877 5.019148 29 H 4.089892 4.972571 6.076290 6.171720 5.000394 30 H 4.852277 5.088180 6.352157 6.954219 6.122248 31 H 4.891777 5.121500 6.390588 6.998785 6.167284 32 H 6.426413 7.061014 8.278144 8.576868 7.477855 33 H 6.945666 7.295915 8.573029 9.108308 8.161070 34 H 6.916045 7.415181 8.627855 9.017054 8.004183 35 H 7.534621 8.421561 9.557869 9.608584 8.360925 36 O 9.905234 10.745684 11.857758 11.905811 10.686293 37 O 8.057875 9.043286 10.023767 9.885393 8.641188 38 O 8.476877 9.144984 10.240047 10.420223 9.337523 39 H 9.351519 9.963161 11.073193 11.302093 10.244211 40 H 8.861170 9.876733 10.815298 10.614193 9.366137 11 12 13 14 15 11 N 0.000000 12 C 1.310230 0.000000 13 N 2.380804 1.330438 0.000000 14 H 2.739162 4.028267 4.989370 0.000000 15 H 4.410594 5.664692 6.610538 2.492563 0.000000 16 H 3.124160 4.241379 5.143827 2.472260 1.756555 17 C 5.062633 4.140354 2.809921 7.401676 8.931559 18 H 4.674931 4.277466 3.184178 6.417024 7.813769 19 H 4.462754 5.355892 5.452486 3.726225 4.418294 20 H 2.028900 1.074989 2.033944 4.575364 6.143577 21 H 4.272950 5.417043 6.062495 3.045013 1.764965 22 H 4.910748 6.194002 6.949455 2.370950 2.444080 23 C 6.457697 5.624944 4.299338 8.624099 10.096740 24 C 7.607335 6.617161 5.298455 9.934978 11.446928 25 C 7.941966 6.880110 5.618720 10.423209 11.729193 26 C 8.214264 7.041075 5.880303 10.830647 12.158924 27 P 9.106036 7.937207 6.912960 11.769116 12.848596 28 H 5.092266 4.071546 2.808657 7.598823 8.942966 29 H 5.066872 4.038907 2.775787 7.447694 9.197777 30 H 6.665908 5.944924 4.661106 8.616178 10.218936 31 H 6.711666 5.989382 4.701163 8.778013 10.021702 32 H 7.608588 6.548804 5.275107 9.973802 11.658000 33 H 8.519368 7.590578 6.263373 10.735746 12.236847 34 H 8.222859 7.248338 6.003198 10.630311 11.743286 35 H 8.172528 6.941652 5.826334 10.812410 12.305649 36 O 10.450009 9.244575 8.238673 13.138799 14.261660 37 O 8.265870 7.083841 6.248221 10.965018 11.963614 38 O 9.306702 8.264892 7.222459 11.851856 12.693356 39 H 10.243615 9.210685 8.155637 12.769602 13.574282 40 H 8.911213 7.735004 6.997644 11.606565 12.526024 16 17 18 19 20 16 H 0.000000 17 C 7.477699 0.000000 18 H 6.574056 2.123127 0.000000 19 H 4.212588 6.593654 4.750474 0.000000 20 H 4.727979 4.699402 5.188789 6.364560 0.000000 21 H 1.767319 7.996310 6.664689 3.243492 6.116676 22 H 3.549447 8.989534 7.559007 3.381262 6.867654 23 C 8.697554 1.525268 2.516783 7.266464 6.222163 24 C 9.980723 2.556441 4.039296 8.787844 7.028996 25 C 10.147117 3.150165 4.803211 9.452371 7.169428 26 C 10.521477 3.817476 5.731584 10.272444 7.132314 27 P 11.138203 5.228852 7.042436 11.354420 7.907449 28 H 7.371255 1.083576 2.829689 7.030152 4.489587 29 H 7.786870 1.084910 2.835374 7.024351 4.455120 30 H 8.947076 2.142935 2.481078 7.055747 6.617294 31 H 8.617463 2.150334 2.503547 7.094937 6.659404 32 H 10.213325 2.772384 4.464281 9.127621 6.858762 33 H 10.818129 3.469782 4.589946 9.298759 8.055363 34 H 10.154250 3.581141 4.894673 9.414580 7.608976 35 H 10.696166 3.944652 5.997206 10.505498 6.936935 36 O 12.547419 6.513731 8.379590 12.776121 9.141032 37 O 10.227335 5.214544 7.049356 10.990170 6.900342 38 O 10.989397 5.451102 6.916134 11.075365 8.379640 39 H 11.875636 6.282175 7.692846 11.879206 9.330416 40 H 10.780137 6.141093 7.963837 11.787154 7.458360 21 22 23 24 25 21 H 0.000000 22 H 2.855668 0.000000 23 C 9.006108 9.995001 0.000000 24 C 10.413170 11.432550 1.535819 0.000000 25 C 10.685450 12.013301 2.538748 1.504110 0.000000 26 C 11.249127 12.596967 3.605747 2.509952 1.322913 27 P 11.943399 13.573399 5.140172 4.181501 2.752029 28 H 8.021440 9.289797 2.162182 2.819301 2.854662 29 H 8.437449 9.174127 2.154541 2.784464 3.515571 30 H 9.137004 9.853842 1.087022 2.144198 3.449752 31 H 8.786146 9.994893 1.088297 2.158580 2.741072 32 H 10.758856 11.587287 2.165009 1.085513 2.136070 33 H 11.126584 12.102224 2.141935 1.087707 2.111214 34 H 10.583643 12.099146 2.857644 2.199244 1.077366 35 H 11.517866 12.676942 3.901415 2.759709 2.092779 36 O 13.388821 14.985114 6.311073 5.140125 3.814460 37 O 11.205670 12.890350 5.574901 4.924434 3.629049 38 O 11.623844 13.473013 5.194713 4.476530 2.986253 39 H 12.464747 14.349241 5.877662 5.054014 3.596850 40 H 11.825109 13.571393 6.526390 5.842067 4.523366 26 27 28 29 30 26 C 0.000000 27 P 1.783245 0.000000 28 H 3.313148 4.471456 0.000000 29 H 3.930307 5.451233 1.741190 0.000000 30 H 4.506891 6.125429 3.048723 2.498037 0.000000 31 H 3.953028 5.246812 2.505596 3.049729 1.745519 32 H 2.638618 4.419935 3.115909 2.559255 2.515960 33 H 3.174755 4.726811 3.825367 3.728493 2.388330 34 H 2.072486 2.895439 3.200582 4.194080 3.797465 35 H 1.077489 2.441108 3.562963 3.755077 4.670001 36 O 2.774350 1.458397 5.833190 6.623352 7.217977 37 O 2.630941 1.591926 4.280455 5.369636 6.603277 38 O 2.693941 1.598741 4.667014 5.960704 6.216557 39 H 3.331590 2.132420 5.554553 6.793024 6.852285 40 H 3.467514 2.143327 5.190337 6.263704 7.552824 31 32 33 34 35 31 H 0.000000 32 H 3.057630 0.000000 33 H 2.502669 1.744742 0.000000 34 H 2.626293 3.076102 2.526270 0.000000 35 H 4.492933 2.438603 3.477426 3.040583 0.000000 36 O 6.472140 5.242390 5.510444 4.007155 3.118749 37 O 5.735106 5.051856 5.704648 3.841088 2.977773 38 O 4.964169 5.054180 4.877250 2.520740 3.664721 39 H 5.599099 5.647238 5.288168 3.064800 4.270473 40 H 6.672241 5.934226 6.588713 4.693009 3.730876 36 37 38 39 40 36 O 0.000000 37 O 2.559153 0.000000 38 O 2.537804 2.518587 0.000000 39 H 2.536516 3.233846 0.951087 0.000000 40 H 2.635189 0.951805 2.994354 3.528769 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.024387 -0.756062 0.089977 2 6 0 -6.127809 -1.830975 1.161455 3 8 0 -7.036672 0.197369 0.203706 4 7 0 -0.418588 1.321349 -0.135093 5 6 0 -1.375723 0.430864 -0.432323 6 6 0 -2.697626 0.589846 0.017920 7 7 0 -3.322503 1.554640 0.781311 8 6 0 -4.540914 1.157178 0.854473 9 7 0 -4.780144 -0.019331 0.190437 10 6 0 -3.584760 -0.388921 -0.352922 11 7 0 -3.310482 -1.468214 -1.085385 12 6 0 -2.051221 -1.501087 -1.445779 13 7 0 -1.082769 -0.632296 -1.167627 14 1 0 -6.030733 -1.211552 -0.892074 15 1 0 -7.057669 -2.383709 1.053259 16 1 0 -5.307462 -2.532092 1.068823 17 6 0 0.957933 1.205270 -0.572194 18 1 0 -0.694305 2.105258 0.411576 19 1 0 -5.328074 1.670138 1.363339 20 1 0 -1.748913 -2.345394 -2.038533 21 1 0 -6.103234 -1.380209 2.147400 22 1 0 -7.879374 -0.235495 0.226515 23 6 0 1.753098 2.413408 -0.087884 24 6 0 3.218761 2.398327 -0.546516 25 6 0 4.033055 1.313090 0.102740 26 6 0 4.679997 0.357581 -0.544229 27 15 0 5.678309 -0.888031 0.250619 28 1 0 1.386341 0.285142 -0.192765 29 1 0 0.993018 1.144979 -1.654859 30 1 0 1.284736 3.320264 -0.461870 31 1 0 1.712728 2.465173 0.998431 32 1 0 3.272109 2.308918 -1.627024 33 1 0 3.666449 3.355243 -0.287688 34 1 0 4.078905 1.339964 1.178794 35 1 0 4.651079 0.297656 -1.619662 36 8 0 7.083703 -0.964817 -0.131341 37 8 0 4.854681 -2.218815 -0.040722 38 8 0 5.492776 -0.645974 1.820001 39 1 0 6.326845 -0.455391 2.235421 40 1 0 5.405998 -2.994671 -0.035328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6594708 0.0747389 0.0708114 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.7344555788 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002369 0.000003 -0.000132 Ang= -0.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40003174 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428234 0.000559666 0.000045213 2 6 0.000170872 0.000011753 0.000095377 3 8 0.000397130 -0.000307292 0.000131718 4 7 0.000342221 -0.000275077 -0.000172927 5 6 -0.001584904 -0.000742031 0.001796397 6 6 -0.000510709 0.000642769 0.000001809 7 7 0.000398002 -0.000973752 -0.000118957 8 6 -0.001175816 0.001321629 0.000400949 9 7 0.000844546 -0.000431347 -0.001040210 10 6 0.000545899 -0.000137108 -0.000142956 11 7 0.000356138 -0.001118708 0.000368133 12 6 -0.000842727 0.001614963 0.000626389 13 7 0.001814850 0.000066795 -0.001468285 14 1 -0.000031882 -0.000031377 0.000046070 15 1 -0.000137220 0.000037467 -0.000068001 16 1 -0.000027301 -0.000069831 0.000058646 17 6 0.000249584 0.000349664 -0.000124643 18 1 0.000037203 -0.000003985 0.000113995 19 1 0.000199267 -0.000140285 -0.000038853 20 1 0.000019153 -0.000295459 -0.000415126 21 1 0.000034942 0.000005643 -0.000070425 22 1 -0.000376429 0.000162036 -0.000101063 23 6 -0.000417562 -0.000172234 0.000068481 24 6 -0.000228440 0.000119776 0.000162568 25 6 0.000056576 0.000015156 -0.000497625 26 6 0.000836192 0.001662328 0.000767142 27 15 -0.000287098 -0.001041807 -0.000534860 28 1 -0.000078933 -0.000129064 0.000006601 29 1 -0.000162207 -0.000035450 0.000167079 30 1 0.000124889 0.000077877 -0.000129583 31 1 0.000074858 -0.000016662 -0.000169544 32 1 0.000204926 -0.000076626 0.000190001 33 1 0.000052765 -0.000008282 -0.000037850 34 1 0.000105352 -0.000125083 0.000209339 35 1 -0.000132867 -0.000090847 -0.000037391 36 8 0.000420633 -0.000468230 0.000458482 37 8 -0.000625511 0.000775478 -0.000269515 38 8 -0.000705408 -0.000558012 -0.000209071 39 1 0.000631211 0.000121069 -0.000167536 40 1 -0.000163958 -0.000295520 0.000100033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814850 RMS 0.000545004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836390 RMS 0.000272243 Search for a local minimum. Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.60D-05 DEPred=-3.89D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.6124D+00 3.8847D-01 Trust test= 1.18D+00 RLast= 1.29D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00230 0.00254 0.00282 0.00302 Eigenvalues --- 0.01306 0.01329 0.01430 0.01531 0.01697 Eigenvalues --- 0.01712 0.01850 0.01951 0.01962 0.02079 Eigenvalues --- 0.02219 0.02305 0.02448 0.02737 0.02818 Eigenvalues --- 0.03111 0.03259 0.03424 0.03977 0.04044 Eigenvalues --- 0.04516 0.04737 0.05128 0.05387 0.05463 Eigenvalues --- 0.05599 0.05636 0.05662 0.06476 0.08277 Eigenvalues --- 0.08374 0.08573 0.09215 0.09599 0.10728 Eigenvalues --- 0.12180 0.12541 0.12757 0.12942 0.14706 Eigenvalues --- 0.15337 0.15925 0.15993 0.16000 0.16002 Eigenvalues --- 0.16013 0.16050 0.16158 0.16235 0.16365 Eigenvalues --- 0.16721 0.18888 0.19970 0.20786 0.21119 Eigenvalues --- 0.21807 0.21939 0.22021 0.22145 0.22223 Eigenvalues --- 0.22626 0.23875 0.23971 0.24908 0.25066 Eigenvalues --- 0.25310 0.26189 0.27892 0.28143 0.28478 Eigenvalues --- 0.28978 0.32512 0.33577 0.33691 0.33753 Eigenvalues --- 0.33768 0.33795 0.33821 0.33828 0.33863 Eigenvalues --- 0.33915 0.34034 0.35481 0.38253 0.38463 Eigenvalues --- 0.38487 0.38502 0.40247 0.41146 0.41404 Eigenvalues --- 0.41586 0.43388 0.44245 0.44952 0.47840 Eigenvalues --- 0.48702 0.48959 0.49628 0.49765 0.51898 Eigenvalues --- 0.53161 0.58689 0.59935 0.61107 0.62372 Eigenvalues --- 0.67038 0.68219 0.70921 0.75296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.17240898D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60035 -1.36140 -1.46632 0.59778 0.92387 RFO-DIIS coefs: 0.13314 -0.34934 -0.07808 Iteration 1 RMS(Cart)= 0.01838506 RMS(Int)= 0.00017424 Iteration 2 RMS(Cart)= 0.00027410 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87474 0.00003 0.00016 -0.00006 0.00010 2.87485 R2 2.63662 0.00013 -0.00003 0.00056 0.00053 2.63714 R3 2.73913 -0.00049 -0.00163 0.00049 -0.00114 2.73799 R4 2.04574 -0.00005 0.00000 -0.00001 -0.00001 2.04573 R5 2.05439 -0.00015 -0.00045 0.00010 -0.00035 2.05404 R6 2.04677 -0.00009 -0.00028 -0.00000 -0.00028 2.04649 R7 2.04918 -0.00008 -0.00010 -0.00009 -0.00019 2.04899 R8 1.79080 -0.00041 -0.00069 0.00004 -0.00065 1.79014 R9 2.53351 -0.00037 -0.00088 -0.00015 -0.00103 2.53248 R10 2.73804 0.00012 0.00016 0.00014 0.00029 2.73833 R11 1.87967 0.00005 0.00014 0.00001 0.00015 1.87981 R12 2.65601 -0.00064 -0.00310 0.00019 -0.00292 2.65309 R13 2.50473 0.00184 0.00532 -0.00057 0.00476 2.50948 R14 2.60759 -0.00005 0.00074 -0.00035 0.00040 2.60799 R15 2.59279 0.00056 0.00261 -0.00036 0.00225 2.59504 R16 2.42582 -0.00091 -0.00182 -0.00008 -0.00190 2.42392 R17 2.59268 0.00063 0.00202 0.00018 0.00220 2.59488 R18 2.01917 0.00003 0.00016 -0.00016 0.00000 2.01917 R19 2.57778 -0.00051 -0.00066 -0.00040 -0.00105 2.57673 R20 2.51880 -0.00024 -0.00189 0.00029 -0.00160 2.51720 R21 2.47598 0.00078 0.00378 -0.00078 0.00300 2.47898 R22 2.51416 -0.00063 -0.00307 -0.00009 -0.00315 2.51101 R23 2.03144 0.00018 0.00048 -0.00004 0.00044 2.03187 R24 2.88234 0.00002 0.00044 -0.00012 0.00032 2.88266 R25 2.04766 -0.00015 -0.00048 0.00000 -0.00048 2.04719 R26 2.05018 -0.00017 -0.00041 -0.00006 -0.00048 2.04971 R27 2.90228 -0.00012 0.00016 -0.00047 -0.00032 2.90196 R28 2.05417 -0.00012 -0.00056 0.00017 -0.00040 2.05377 R29 2.05658 -0.00017 -0.00034 -0.00012 -0.00046 2.05612 R30 2.84236 0.00002 0.00004 -0.00054 -0.00049 2.84186 R31 2.05132 -0.00013 -0.00017 -0.00011 -0.00027 2.05105 R32 2.05547 -0.00006 -0.00020 0.00008 -0.00011 2.05535 R33 2.49994 -0.00003 -0.00005 0.00012 0.00006 2.50000 R34 2.03593 0.00013 0.00019 0.00011 0.00030 2.03623 R35 3.36984 -0.00171 -0.00206 -0.00186 -0.00392 3.36592 R36 2.03616 0.00005 -0.00004 0.00013 0.00008 2.03624 R37 2.75597 -0.00076 0.00028 -0.00070 -0.00041 2.75556 R38 3.00830 -0.00084 -0.00248 0.00069 -0.00180 3.00651 R39 3.02118 -0.00044 -0.00129 0.00026 -0.00103 3.02015 R40 1.79865 -0.00035 -0.00058 -0.00003 -0.00061 1.79804 R41 1.79729 -0.00029 -0.00002 -0.00020 -0.00022 1.79707 A1 1.95640 -0.00002 -0.00011 -0.00012 -0.00024 1.95616 A2 1.94839 0.00013 0.00086 0.00027 0.00113 1.94952 A3 1.91904 -0.00002 0.00043 -0.00095 -0.00052 1.91852 A4 1.84400 -0.00005 -0.00194 0.00212 0.00017 1.84418 A5 1.93608 -0.00001 -0.00011 -0.00097 -0.00108 1.93499 A6 1.85643 -0.00003 0.00086 -0.00025 0.00061 1.85704 A7 1.92550 -0.00009 -0.00094 0.00029 -0.00065 1.92485 A8 1.92375 0.00004 0.00013 0.00010 0.00023 1.92398 A9 1.92318 0.00002 0.00018 -0.00031 -0.00013 1.92305 A10 1.88620 0.00002 0.00023 -0.00008 0.00015 1.88635 A11 1.89782 0.00003 0.00036 -0.00001 0.00035 1.89817 A12 1.90676 -0.00002 0.00006 0.00001 0.00007 1.90683 A13 1.91241 0.00015 -0.00030 0.00120 0.00090 1.91331 A14 2.16296 0.00010 0.00076 -0.00008 0.00067 2.16363 A15 2.03467 -0.00012 -0.00092 0.00021 -0.00071 2.03396 A16 2.08551 0.00001 0.00019 -0.00011 0.00008 2.08558 A17 2.12387 0.00007 0.00213 -0.00041 0.00172 2.12559 A18 2.09205 0.00012 -0.00133 0.00030 -0.00104 2.09102 A19 2.06726 -0.00019 -0.00079 0.00011 -0.00069 2.06658 A20 2.32160 -0.00008 0.00005 -0.00037 -0.00032 2.32129 A21 2.02734 0.00001 0.00064 -0.00028 0.00036 2.02770 A22 1.93425 0.00007 -0.00069 0.00065 -0.00005 1.93420 A23 1.81818 -0.00000 0.00092 -0.00082 0.00009 1.81827 A24 1.98605 0.00016 -0.00024 0.00064 0.00041 1.98647 A25 2.18675 0.00016 0.00217 -0.00040 0.00178 2.18853 A26 2.11031 -0.00032 -0.00198 -0.00027 -0.00224 2.10807 A27 2.23836 -0.00019 -0.00068 0.00011 -0.00058 2.23778 A28 2.19804 0.00018 0.00012 0.00030 0.00042 2.19846 A29 1.84661 0.00000 0.00045 -0.00045 -0.00001 1.84660 A30 1.83969 -0.00023 -0.00044 -0.00001 -0.00045 1.83924 A31 2.20572 0.00036 0.00080 0.00007 0.00087 2.20659 A32 2.23776 -0.00013 -0.00037 -0.00005 -0.00041 2.23735 A33 1.94899 -0.00025 -0.00130 0.00000 -0.00129 1.94770 A34 2.24684 0.00015 0.00096 0.00003 0.00096 2.24780 A35 2.02824 -0.00012 -0.00182 0.00039 -0.00147 2.02677 A36 2.00805 -0.00002 0.00099 -0.00041 0.00054 2.00860 A37 2.07018 -0.00009 -0.00029 0.00008 -0.00020 2.06998 A38 1.91350 0.00001 0.00018 -0.00053 -0.00035 1.91315 A39 1.91559 -0.00002 0.00047 -0.00044 0.00003 1.91562 A40 1.91370 0.00002 -0.00073 0.00059 -0.00014 1.91356 A41 1.93404 0.00004 0.00042 0.00013 0.00055 1.93459 A42 1.92200 -0.00011 -0.00192 0.00075 -0.00117 1.92083 A43 1.86446 0.00006 0.00159 -0.00047 0.00111 1.86558 A44 1.97677 0.00003 -0.00075 0.00034 -0.00041 1.97636 A45 1.90385 -0.00003 -0.00063 0.00032 -0.00031 1.90354 A46 1.91270 -0.00004 -0.00041 0.00028 -0.00014 1.91256 A47 1.89298 -0.00001 0.00057 -0.00079 -0.00022 1.89276 A48 1.91128 -0.00001 0.00014 -0.00016 -0.00002 1.91126 A49 1.86268 0.00006 0.00122 -0.00001 0.00121 1.86389 A50 1.97668 0.00024 0.00101 0.00002 0.00102 1.97770 A51 1.92299 -0.00015 -0.00126 0.00029 -0.00097 1.92202 A52 1.88924 -0.00011 -0.00037 0.00003 -0.00033 1.88891 A53 1.92158 -0.00008 -0.00013 0.00006 -0.00006 1.92151 A54 1.88516 -0.00001 0.00024 -0.00078 -0.00053 1.88463 A55 1.86408 0.00010 0.00051 0.00037 0.00088 1.86496 A56 2.18313 0.00010 0.00098 -0.00043 0.00055 2.18368 A57 2.02213 -0.00016 -0.00137 0.00014 -0.00123 2.02090 A58 2.07791 0.00006 0.00039 0.00030 0.00068 2.07860 A59 2.16555 0.00012 -0.00001 0.00018 0.00016 2.16571 A60 2.11199 -0.00019 -0.00094 -0.00054 -0.00149 2.11050 A61 2.00541 0.00007 0.00084 0.00036 0.00118 2.00659 A62 2.04825 0.00033 0.00318 -0.00015 0.00302 2.05127 A63 1.78514 0.00028 0.00166 0.00042 0.00209 1.78723 A64 1.84089 -0.00050 -0.00230 -0.00123 -0.00355 1.83734 A65 1.98956 -0.00041 -0.00458 0.00014 -0.00444 1.98512 A66 1.95724 0.00013 -0.00117 0.00022 -0.00096 1.95628 A67 1.81953 0.00016 0.00366 0.00063 0.00429 1.82382 A68 1.96135 0.00002 -0.00118 -0.00007 -0.00125 1.96010 A69 1.93621 -0.00029 -0.00469 0.00145 -0.00324 1.93297 D1 1.09804 -0.00001 0.00145 -0.00198 -0.00052 1.09751 D2 -3.10346 -0.00002 0.00123 -0.00184 -0.00061 -3.10407 D3 -0.99771 -0.00001 0.00150 -0.00196 -0.00046 -0.99817 D4 -3.12022 -0.00001 -0.00051 0.00081 0.00030 -3.11992 D5 -1.03853 -0.00001 -0.00074 0.00095 0.00022 -1.03831 D6 1.06722 -0.00000 -0.00047 0.00083 0.00037 1.06759 D7 -1.06413 0.00002 0.00137 0.00005 0.00142 -1.06271 D8 1.01755 0.00002 0.00114 0.00020 0.00134 1.01889 D9 3.12331 0.00003 0.00142 0.00008 0.00149 3.12480 D10 -0.92393 0.00006 0.00234 0.00203 0.00437 -0.91956 D11 -3.04976 -0.00005 0.00262 0.00039 0.00301 -3.04675 D12 1.22869 0.00001 0.00273 -0.00001 0.00272 1.23141 D13 -1.63747 0.00008 -0.00564 0.00099 -0.00465 -1.64212 D14 1.48072 -0.00006 -0.01160 -0.00207 -0.01368 1.46704 D15 0.49351 0.00009 -0.00655 0.00237 -0.00417 0.48934 D16 -2.67148 -0.00004 -0.01251 -0.00070 -0.01320 -2.68468 D17 2.55238 0.00005 -0.00719 0.00216 -0.00504 2.54734 D18 -0.61261 -0.00009 -0.01316 -0.00091 -0.01407 -0.62668 D19 3.14085 0.00002 -0.00013 -0.00161 -0.00173 3.13911 D20 0.00037 -0.00003 -0.00244 -0.00003 -0.00246 -0.00209 D21 -0.01168 0.00007 0.00316 0.00053 0.00369 -0.00799 D22 3.13103 0.00001 0.00085 0.00211 0.00296 3.13399 D23 3.11126 -0.00003 -0.00084 0.00155 0.00071 3.11198 D24 -1.04374 0.00001 0.00010 0.00108 0.00119 -1.04255 D25 0.99920 0.00008 0.00187 0.00060 0.00247 1.00167 D26 -0.01910 -0.00007 -0.00421 -0.00064 -0.00485 -0.02395 D27 2.10908 -0.00003 -0.00327 -0.00111 -0.00438 2.10470 D28 -2.13116 0.00004 -0.00150 -0.00160 -0.00309 -2.13426 D29 0.00067 0.00002 -0.00086 0.00059 -0.00027 0.00039 D30 3.14141 -0.00011 -0.00207 0.00071 -0.00136 3.14005 D31 3.14116 0.00008 0.00141 -0.00097 0.00045 -3.14158 D32 -0.00129 -0.00005 0.00021 -0.00085 -0.00064 -0.00193 D33 3.13970 -0.00004 0.00077 -0.00048 0.00030 3.14000 D34 -0.00081 -0.00009 -0.00147 0.00105 -0.00041 -0.00122 D35 3.13814 0.00010 0.00170 0.00034 0.00204 3.14018 D36 -0.00263 0.00023 0.00286 0.00022 0.00308 0.00045 D37 -3.13919 0.00001 -0.00091 0.00108 0.00017 -3.13902 D38 0.00748 0.00003 0.00008 -0.00012 -0.00004 0.00743 D39 0.00173 -0.00009 -0.00186 0.00118 -0.00068 0.00105 D40 -3.13478 -0.00008 -0.00086 -0.00003 -0.00089 -3.13567 D41 0.00257 -0.00028 -0.00281 -0.00161 -0.00442 -0.00185 D42 -3.12590 -0.00002 -0.00068 0.00037 -0.00031 -3.12622 D43 3.12032 0.00012 -0.00324 -0.00019 -0.00345 3.11687 D44 -0.00158 0.00023 0.00176 0.00238 0.00414 0.00256 D45 -0.03376 -0.00013 -0.00522 -0.00208 -0.00731 -0.04107 D46 3.12753 -0.00001 -0.00022 0.00050 0.00028 3.12781 D47 -3.12267 0.00005 0.00505 0.00048 0.00552 -3.11715 D48 0.01372 0.00003 0.00404 0.00172 0.00574 0.01946 D49 -0.00018 -0.00007 0.00015 -0.00202 -0.00186 -0.00204 D50 3.13621 -0.00009 -0.00086 -0.00078 -0.00164 3.13457 D51 -0.01024 0.00014 0.00088 0.00080 0.00169 -0.00855 D52 3.13759 0.00016 0.00210 -0.00068 0.00142 3.13901 D53 0.00799 -0.00032 -0.00242 -0.00061 -0.00303 0.00496 D54 3.13818 0.00043 0.00301 0.00048 0.00351 -3.14150 D55 -0.00294 0.00031 0.00284 -0.00031 0.00252 -0.00041 D56 -3.13325 -0.00044 -0.00256 -0.00139 -0.00394 -3.13719 D57 -3.10816 -0.00001 -0.00666 0.00002 -0.00664 -3.11480 D58 -0.99822 -0.00002 -0.00688 -0.00054 -0.00742 -1.00564 D59 1.03521 0.00001 -0.00601 -0.00021 -0.00622 1.02899 D60 1.05791 -0.00002 -0.00764 0.00084 -0.00680 1.05112 D61 -3.11533 -0.00002 -0.00786 0.00028 -0.00758 -3.12291 D62 -1.08190 0.00001 -0.00699 0.00061 -0.00638 -1.08828 D63 -1.00112 -0.00005 -0.00866 0.00088 -0.00778 -1.00890 D64 1.10882 -0.00006 -0.00888 0.00032 -0.00856 1.10026 D65 -3.14093 -0.00002 -0.00801 0.00065 -0.00736 3.13489 D66 -1.19711 0.00007 0.00241 0.00187 0.00428 -1.19283 D67 0.96375 0.00003 0.00202 0.00218 0.00421 0.96796 D68 2.99623 0.00000 0.00173 0.00281 0.00454 3.00077 D69 2.97000 0.00009 0.00330 0.00180 0.00510 2.97510 D70 -1.15232 0.00005 0.00291 0.00212 0.00503 -1.14730 D71 0.88016 0.00002 0.00262 0.00274 0.00536 0.88552 D72 0.94349 0.00002 0.00146 0.00234 0.00380 0.94729 D73 3.10435 -0.00002 0.00107 0.00266 0.00372 3.10807 D74 -1.14635 -0.00004 0.00077 0.00328 0.00405 -1.14230 D75 2.12066 0.00011 0.00795 0.00289 0.01084 2.13150 D76 -1.02367 0.00008 0.00793 0.00216 0.01010 -1.01357 D77 -0.04097 0.00019 0.00896 0.00245 0.01141 -0.02956 D78 3.09788 0.00016 0.00894 0.00172 0.01067 3.10855 D79 -2.07036 0.00012 0.00829 0.00241 0.01070 -2.05966 D80 1.06850 0.00009 0.00827 0.00168 0.00995 1.07845 D81 3.10814 -0.00011 -0.00692 0.00111 -0.00581 3.10232 D82 -0.00883 0.00002 0.00027 0.00073 0.00100 -0.00783 D83 -0.03064 -0.00008 -0.00690 0.00186 -0.00504 -0.03568 D84 3.13559 0.00004 0.00029 0.00148 0.00177 3.13736 D85 -2.11344 0.00005 0.02189 -0.00138 0.02051 -2.09293 D86 1.97877 0.00016 0.02447 -0.00179 0.02268 2.00145 D87 0.08046 0.00004 0.02064 -0.00223 0.01841 0.09887 D88 1.00488 -0.00007 0.01507 -0.00104 0.01403 1.01891 D89 -1.18610 0.00004 0.01765 -0.00145 0.01620 -1.16990 D90 -3.08441 -0.00008 0.01382 -0.00189 0.01193 -3.07248 D91 2.69572 0.00025 -0.02327 -0.00150 -0.02479 2.67093 D92 0.46678 -0.00011 -0.02566 -0.00171 -0.02736 0.43942 D93 -1.67290 -0.00014 -0.02403 -0.00249 -0.02651 -1.69941 D94 -2.09474 -0.00030 -0.01954 -0.01412 -0.03366 -2.12840 D95 0.15430 -0.00017 -0.01802 -0.01508 -0.03310 0.12120 D96 2.31502 -0.00049 -0.02189 -0.01438 -0.03627 2.27875 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.099855 0.001800 NO RMS Displacement 0.018414 0.001200 NO Predicted change in Energy=-7.883564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.726618 -4.136448 1.987816 2 6 0 7.635968 -3.362812 2.930649 3 8 0 6.276663 -5.329708 2.554504 4 7 0 2.539080 -0.462812 -0.191432 5 6 0 3.771581 -0.988379 -0.165452 6 6 0 4.132432 -1.982291 0.758133 7 7 0 3.442933 -2.626031 1.765523 8 6 0 4.301880 -3.436683 2.265847 9 7 0 5.532392 -3.384970 1.658635 10 6 0 5.424699 -2.440438 0.681129 11 7 0 6.360191 -2.029035 -0.173238 12 6 0 5.901936 -1.103473 -0.982066 13 7 0 4.687105 -0.567295 -1.030313 14 1 0 7.238148 -4.322746 1.052104 15 1 0 8.533384 -3.937508 3.144722 16 1 0 7.936675 -2.426636 2.476841 17 6 0 2.116914 0.565644 -1.120863 18 1 0 1.890177 -0.818430 0.473397 19 1 0 4.116291 -4.117188 3.068444 20 1 0 6.599156 -0.718430 -1.704371 21 1 0 7.121648 -3.159150 3.863202 22 1 0 7.016209 -5.831454 2.868676 23 6 0 0.644708 0.891565 -0.889912 24 6 0 0.099064 1.949812 -1.859764 25 6 0 0.679358 3.318837 -1.634841 26 6 0 1.331259 4.027501 -2.542038 27 15 0 1.957845 5.671367 -2.263360 28 1 0 2.731681 1.448575 -0.994033 29 1 0 2.266411 0.221071 -2.138411 30 1 0 0.057871 -0.015875 -1.005384 31 1 0 0.502414 1.229731 0.134419 32 1 0 0.266526 1.637764 -2.885731 33 1 0 -0.977825 2.014757 -1.721682 34 1 0 0.536153 3.732750 -0.650347 35 1 0 1.494608 3.640610 -3.534362 36 8 0 1.455248 6.738531 -3.120588 37 8 0 3.531440 5.458410 -2.361604 38 8 0 1.690008 5.967228 -0.715794 39 1 0 1.150291 6.742962 -0.609549 40 1 0 3.985861 6.246677 -2.639906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521303 0.000000 3 O 1.395516 2.420305 0.000000 4 N 5.981655 6.643467 6.722825 0.000000 5 C 4.824847 5.491563 5.702695 1.340132 0.000000 6 C 3.589194 4.347462 4.362324 2.397762 1.403953 7 N 3.621238 4.413832 3.995295 3.053873 2.553151 8 C 2.538962 3.400524 2.750752 4.241414 3.490934 9 N 1.448880 2.458361 2.266832 4.574022 3.488753 10 C 2.505768 3.286461 3.547289 3.605435 2.357535 11 N 3.040660 3.611189 4.282756 4.129682 2.789969 12 C 4.324261 4.839506 5.523478 3.513453 2.284408 13 N 5.099761 5.674498 6.169132 2.308387 1.327961 14 H 1.082556 2.146780 2.048324 6.206989 4.961606 15 H 2.154625 1.086949 2.716499 7.689936 6.506104 16 H 2.151009 1.082955 3.345071 6.333271 5.137928 17 C 7.281684 7.893508 8.097346 1.449064 2.462868 18 H 6.057547 6.747302 6.627510 0.994754 1.994164 19 H 2.825232 3.602249 2.530128 5.144788 4.512909 20 H 5.033025 5.436096 6.285372 4.340339 3.230530 21 H 2.151332 1.084278 2.671705 6.686570 5.671441 22 H 1.932052 2.546004 0.947302 7.630941 6.571828 23 C 8.399516 9.031840 9.071227 2.431226 3.719727 24 C 9.786261 10.391196 10.518550 3.815463 4.999104 25 C 10.260325 10.671577 11.121050 4.454533 5.502095 26 C 10.783298 11.149725 11.746876 5.210286 6.063199 27 P 11.704996 11.867401 12.762745 6.500682 7.214089 28 H 7.486216 7.912307 8.432327 2.081985 2.776091 29 H 7.477109 8.208028 8.301609 2.081531 2.760592 30 H 8.391099 9.171799 8.920930 2.649276 3.929744 31 H 8.424469 8.932970 9.067800 2.668124 3.961993 32 H 9.941115 10.636950 10.689414 4.103190 5.155769 33 H 10.533572 11.169595 11.173832 4.566030 5.830740 34 H 10.354034 10.657293 11.196100 4.671729 5.743881 35 H 10.878925 11.338456 11.849428 5.394828 6.161307 36 O 13.120530 13.298718 14.180801 7.849458 8.590889 37 O 11.008538 11.075606 12.169136 6.383987 6.814825 38 O 11.608670 11.649062 12.623511 6.507019 7.281229 39 H 12.498131 12.518933 13.492230 7.350287 8.175697 40 H 11.693453 11.691734 12.893501 7.287348 7.649502 6 7 8 9 10 6 C 0.000000 7 N 1.380089 0.000000 8 C 2.101706 1.282681 0.000000 9 N 2.176764 2.225591 1.373150 0.000000 10 C 1.373237 2.266661 2.182786 1.363546 0.000000 11 N 2.415066 3.553251 3.488159 2.424782 1.332044 12 C 2.632823 3.989251 4.307317 3.509287 2.186652 13 N 2.347001 3.688232 4.387078 3.985504 2.642299 14 H 3.899951 4.217993 3.298477 2.038849 2.639944 15 H 5.374668 5.434598 4.350733 3.394069 4.239627 16 H 4.198055 4.554059 3.778419 2.714487 3.087847 17 C 3.752987 4.502926 5.680008 5.915949 4.819247 18 H 2.542313 2.710731 3.985528 4.610602 3.894471 19 H 3.145724 2.091545 1.068500 2.128156 3.197295 20 H 3.707559 5.063680 5.331885 4.422469 3.167850 21 H 4.467869 4.268187 3.252639 2.727057 3.677196 22 H 5.252296 4.925443 3.669593 3.106637 4.337886 23 C 4.810335 5.220621 6.485943 6.976626 6.034793 24 C 6.211512 6.727741 7.981143 8.388092 7.354782 25 C 6.764023 7.385207 8.600876 8.907298 7.813528 26 C 7.406436 8.202666 9.362391 9.499468 8.305376 27 P 8.510977 9.342601 10.438620 10.496508 9.300025 28 H 4.099150 4.972268 6.079316 6.184156 5.018260 29 H 4.089842 4.973016 6.076165 6.171525 5.000821 30 H 4.855804 5.094063 6.357239 6.958317 6.125820 31 H 4.887038 5.116058 6.383913 6.994239 6.164245 32 H 6.428668 7.064253 8.280872 8.579538 7.480706 33 H 6.945546 7.296616 8.572856 9.108596 8.161775 34 H 6.897734 7.397289 8.607302 8.997541 7.986172 35 H 7.549877 8.435374 9.571378 9.624432 8.378253 36 O 9.912847 10.748023 11.859678 11.914250 10.698741 37 O 8.090611 9.077401 10.056319 9.918241 8.673780 38 O 8.445872 9.114482 10.205175 10.385829 9.305276 39 H 9.321682 9.933539 11.037462 11.265988 10.211329 40 H 8.904160 9.921065 10.859730 10.660105 9.410924 11 12 13 14 15 11 N 0.000000 12 C 1.311817 0.000000 13 N 2.381276 1.328769 0.000000 14 H 2.744701 4.035719 4.994767 0.000000 15 H 4.401579 5.655674 6.601751 2.491003 0.000000 16 H 3.109069 4.225514 5.130008 2.472458 1.756377 17 C 5.063176 4.139034 2.810273 7.405753 8.924387 18 H 4.675973 4.277129 3.185439 6.419963 7.810046 19 H 4.461387 5.355150 5.452282 3.722079 4.421404 20 H 2.029571 1.075220 2.033011 4.582310 6.133303 21 H 4.260261 5.402789 6.049065 3.044634 1.764951 22 H 4.913450 6.198679 6.952568 2.371790 2.442346 23 C 6.458349 5.623799 4.299879 8.627510 10.091057 24 C 7.607713 6.615605 5.298485 9.939340 11.438670 25 C 7.937750 6.874464 5.615114 10.422629 11.712578 26 C 8.220887 7.046381 5.887203 10.841393 12.151181 27 P 9.112928 7.943301 6.920272 11.779482 12.838050 28 H 5.092500 4.069841 2.808689 7.602833 8.933025 29 H 5.067929 4.038389 2.776538 7.452773 9.191312 30 H 6.668171 5.944451 4.662027 8.621993 10.219437 31 H 6.710273 5.987088 4.700803 8.777372 10.012930 32 H 7.611555 6.549516 5.276967 9.981870 11.652938 33 H 8.520352 7.589565 6.263898 10.740579 12.230063 34 H 8.206413 7.231232 5.988753 10.616312 11.712860 35 H 8.192431 6.960250 5.845406 10.836926 12.311881 36 O 10.469745 9.265168 8.257678 13.160743 14.259451 37 O 8.297748 7.112011 6.278298 11.002914 11.984254 38 O 9.276055 8.234443 7.195937 11.823320 12.642752 39 H 10.211824 9.180601 8.131786 12.738641 13.515807 40 H 8.955965 7.774605 7.036530 11.658517 12.564215 16 17 18 19 20 16 H 0.000000 17 C 7.467719 0.000000 18 H 6.569646 2.123378 0.000000 19 H 4.219395 6.593687 4.750964 0.000000 20 H 4.710569 4.698917 5.189138 6.363642 0.000000 21 H 1.767156 7.985133 6.658681 3.252944 6.101473 22 H 3.548743 8.991239 7.559363 3.374632 6.872387 23 C 8.690125 1.525436 2.516722 7.266917 6.221807 24 C 9.969332 2.556093 4.039169 8.788278 7.028148 25 C 10.128427 3.148144 4.798721 9.446050 7.165777 26 C 10.510782 3.823799 5.734830 10.274719 7.139767 27 P 11.126256 5.234406 7.043570 11.353538 7.917306 28 H 7.359089 1.083324 2.828567 7.028412 4.489750 29 H 7.775783 1.084658 2.836134 7.025232 4.454630 30 H 8.945010 2.142698 2.487616 7.063116 6.615933 31 H 8.609541 2.150199 2.497149 7.089298 6.659335 32 H 10.203318 2.772749 4.466864 9.131941 6.859261 33 H 10.808417 3.469628 4.590289 9.300326 8.054890 34 H 10.123491 3.570819 4.879489 9.395122 7.594996 35 H 10.697956 3.958239 6.008464 10.519206 6.957479 36 O 12.543540 6.522364 8.379352 12.776224 9.169064 37 O 10.246492 5.242087 7.080232 11.023590 6.927929 38 O 10.939412 5.433548 6.891981 11.040958 8.353146 39 H 11.817882 6.273361 7.674298 11.843464 9.303823 40 H 10.817412 6.170461 8.000018 11.832665 7.497817 21 22 23 24 25 21 H 0.000000 22 H 2.853315 0.000000 23 C 8.997285 9.996099 0.000000 24 C 10.400505 11.434734 1.535651 0.000000 25 C 10.662827 12.006880 2.539246 1.503849 0.000000 26 C 11.234039 12.601328 3.610396 2.510098 1.322945 27 P 11.923827 13.573494 5.143656 4.179466 2.750266 28 H 8.005977 9.288516 2.162535 2.816274 2.849657 29 H 8.427251 9.179573 2.153656 2.786321 3.516884 30 H 9.136752 9.861428 1.086811 2.143732 3.450039 31 H 8.773845 9.988294 1.088052 2.158233 2.743347 32 H 10.749473 11.595716 2.164053 1.085369 2.135687 33 H 11.115831 12.105329 2.141498 1.087646 2.110551 34 H 10.546997 12.076781 2.853333 2.198318 1.077525 35 H 11.516261 12.696731 3.908029 2.758735 2.091972 36 O 13.373313 14.993335 6.310301 5.134271 3.808380 37 O 11.220523 12.921319 5.599569 4.933894 3.638726 38 O 11.565496 13.432265 5.185106 4.469833 2.979939 39 H 12.398162 14.304649 5.879886 5.063833 3.605223 40 H 11.857198 13.616488 6.550039 5.846269 4.529389 26 27 28 29 30 26 C 0.000000 27 P 1.781171 0.000000 28 H 3.317884 4.476828 0.000000 29 H 3.940346 5.460454 1.741505 0.000000 30 H 4.509070 6.126755 3.048606 2.493500 0.000000 31 H 3.959535 5.253166 2.508172 3.048743 1.745939 32 H 2.638678 4.417902 3.113085 2.562235 2.512720 33 H 3.171118 4.720421 3.822364 3.730421 2.389396 34 H 2.073057 2.895040 3.186835 4.188080 3.795654 35 H 1.077531 2.440084 3.576120 3.773276 4.672240 36 O 2.774848 1.458178 5.842530 6.640779 7.214482 37 O 2.630751 1.590975 4.311455 5.392572 6.623655 38 O 2.688198 1.598196 4.645506 5.947638 6.208483 39 H 3.337812 2.129683 5.538877 6.791038 6.857984 40 H 3.461392 2.141405 5.225290 6.286170 7.571019 31 32 33 34 35 31 H 0.000000 32 H 3.056704 0.000000 33 H 2.500496 1.745149 0.000000 34 H 2.623376 3.075484 2.528120 0.000000 35 H 4.500749 2.437273 3.470177 3.040504 0.000000 36 O 6.469145 5.242713 5.494618 3.997692 3.125679 37 O 5.769476 5.052891 5.709791 3.857206 2.971270 38 O 4.957532 5.047691 4.873518 2.515662 3.660008 39 H 5.600799 5.659071 5.302984 3.072492 4.277577 40 H 6.708281 5.927559 6.587144 4.709422 3.714564 36 37 38 39 40 36 O 0.000000 37 O 2.554474 0.000000 38 O 2.536347 2.521598 0.000000 39 H 2.529493 3.223296 0.950971 0.000000 40 H 2.622400 0.951481 3.008527 3.522656 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.023528 -0.757450 0.093581 2 6 0 -6.114792 -1.843918 1.154533 3 8 0 -7.037449 0.192145 0.226618 4 7 0 -0.420829 1.324808 -0.139150 5 6 0 -1.378599 0.435650 -0.435846 6 6 0 -2.698599 0.592049 0.016065 7 7 0 -3.323083 1.554638 0.782934 8 6 0 -4.539628 1.155264 0.859018 9 7 0 -4.780763 -0.018725 0.188834 10 6 0 -3.586734 -0.386509 -0.357323 11 7 0 -3.314454 -1.462752 -1.093467 12 6 0 -2.053621 -1.494570 -1.454234 13 7 0 -1.086055 -0.627352 -1.176067 14 1 0 -6.039462 -1.202935 -0.892936 15 1 0 -7.044463 -2.397027 1.048510 16 1 0 -5.294103 -2.542283 1.047074 17 6 0 0.955483 1.208782 -0.577431 18 1 0 -0.694980 2.105898 0.412461 19 1 0 -5.327318 1.664548 1.370747 20 1 0 -1.753624 -2.335599 -2.053209 21 1 0 -6.082129 -1.403476 2.144787 22 1 0 -7.878590 -0.242576 0.256283 23 6 0 1.751166 2.416150 -0.091524 24 6 0 3.218687 2.396371 -0.543427 25 6 0 4.026901 1.307249 0.106316 26 6 0 4.683201 0.357798 -0.540210 27 15 0 5.679646 -0.885974 0.255215 28 1 0 1.383524 0.287868 -0.200218 29 1 0 0.989750 1.151958 -1.660058 30 1 0 1.286943 3.322966 -0.470124 31 1 0 1.706050 2.469630 0.994277 32 1 0 3.275582 2.308981 -1.623775 33 1 0 3.668610 3.350949 -0.280132 34 1 0 4.059857 1.326821 1.183159 35 1 0 4.667188 0.308062 -1.616474 36 8 0 7.094381 -0.940925 -0.093766 37 8 0 4.885558 -2.223953 -0.077104 38 8 0 5.455345 -0.666342 1.822276 39 1 0 6.282540 -0.500224 2.261023 40 1 0 5.453924 -2.986867 -0.092508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6582139 0.0747321 0.0708164 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.8214548931 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001932 0.000127 -0.000225 Ang= -0.22 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40010693 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073291 0.000026973 0.000036879 2 6 -0.000036307 -0.000000797 0.000030496 3 8 -0.000067801 0.000054092 -0.000014646 4 7 -0.000007785 -0.000193907 -0.000086419 5 6 -0.000073370 0.000091386 0.000068967 6 6 0.000065920 0.000030914 0.000024174 7 7 0.000116225 -0.000073384 -0.000089832 8 6 -0.000073916 0.000077969 0.000219703 9 7 0.000035864 -0.000196361 -0.000148299 10 6 -0.000100350 -0.000034919 -0.000007772 11 7 -0.000041175 -0.000035289 -0.000173344 12 6 0.000268136 0.000199515 0.000364295 13 7 -0.000083325 -0.000046553 -0.000120566 14 1 -0.000021622 0.000038974 -0.000015273 15 1 -0.000022775 0.000000283 -0.000011523 16 1 -0.000001525 -0.000000966 0.000005282 17 6 -0.000069127 0.000083618 0.000055700 18 1 0.000006167 0.000051166 0.000033523 19 1 0.000027149 -0.000042246 0.000001890 20 1 -0.000015959 -0.000109473 -0.000130719 21 1 0.000014428 0.000014237 0.000017003 22 1 -0.000025107 0.000051165 -0.000030546 23 6 -0.000084743 0.000012595 -0.000060709 24 6 -0.000123893 -0.000052439 0.000060667 25 6 0.000035812 0.000045927 -0.000046616 26 6 0.000273818 0.000754781 0.000377918 27 15 -0.000507328 -0.000475172 -0.000231560 28 1 0.000007069 0.000015139 -0.000012869 29 1 0.000015756 -0.000007280 0.000033923 30 1 0.000032796 -0.000007184 0.000003386 31 1 -0.000002884 0.000002599 -0.000001696 32 1 0.000083210 -0.000056059 0.000036398 33 1 -0.000013271 -0.000015357 -0.000113103 34 1 0.000171861 -0.000042884 0.000035169 35 1 0.000020854 -0.000057805 -0.000011885 36 8 0.000083468 -0.000075210 -0.000017959 37 8 0.000128138 0.000171261 -0.000161010 38 8 -0.000576000 -0.000403771 -0.000047784 39 1 0.000484974 0.000228717 0.000072122 40 1 0.000003327 -0.000024253 0.000056637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754781 RMS 0.000155759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720280 RMS 0.000082815 Search for a local minimum. Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -7.52D-05 DEPred=-7.88D-06 R= 9.54D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.6124D+00 3.0123D-01 Trust test= 9.54D+00 RLast= 1.00D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00226 0.00250 0.00282 0.00302 Eigenvalues --- 0.00905 0.01330 0.01349 0.01438 0.01538 Eigenvalues --- 0.01700 0.01784 0.01852 0.01963 0.02080 Eigenvalues --- 0.02219 0.02304 0.02448 0.02736 0.02836 Eigenvalues --- 0.03100 0.03277 0.03429 0.03834 0.04035 Eigenvalues --- 0.04522 0.04750 0.05128 0.05387 0.05467 Eigenvalues --- 0.05600 0.05641 0.05715 0.06454 0.07766 Eigenvalues --- 0.08360 0.08584 0.09236 0.09544 0.10830 Eigenvalues --- 0.12202 0.12567 0.12918 0.13142 0.14671 Eigenvalues --- 0.15393 0.15920 0.15990 0.15996 0.16001 Eigenvalues --- 0.16003 0.16042 0.16157 0.16268 0.16441 Eigenvalues --- 0.16828 0.18922 0.19501 0.20822 0.21238 Eigenvalues --- 0.21770 0.21888 0.21986 0.22091 0.22172 Eigenvalues --- 0.22751 0.23861 0.24262 0.24888 0.24952 Eigenvalues --- 0.25333 0.26197 0.27866 0.28143 0.28490 Eigenvalues --- 0.28958 0.32503 0.33669 0.33727 0.33760 Eigenvalues --- 0.33777 0.33792 0.33821 0.33845 0.33855 Eigenvalues --- 0.33915 0.34195 0.38059 0.38261 0.38463 Eigenvalues --- 0.38491 0.38552 0.40182 0.40944 0.41353 Eigenvalues --- 0.42148 0.43600 0.43889 0.44481 0.47375 Eigenvalues --- 0.48151 0.48882 0.49661 0.49731 0.51528 Eigenvalues --- 0.53696 0.57954 0.59945 0.61985 0.62485 Eigenvalues --- 0.67481 0.68285 0.70389 0.76828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.65346114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95277 0.13558 -1.51906 -0.18346 0.78625 RFO-DIIS coefs: 0.24410 -0.35909 -0.06789 0.01080 Iteration 1 RMS(Cart)= 0.02359988 RMS(Int)= 0.00032231 Iteration 2 RMS(Cart)= 0.00050356 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87485 0.00000 0.00009 -0.00006 0.00003 2.87488 R2 2.63714 -0.00008 0.00071 -0.00058 0.00013 2.63727 R3 2.73799 -0.00016 -0.00105 0.00028 -0.00077 2.73722 R4 2.04573 -0.00000 0.00003 -0.00001 0.00002 2.04575 R5 2.05404 -0.00002 -0.00030 0.00007 -0.00023 2.05380 R6 2.04649 -0.00000 -0.00029 0.00007 -0.00022 2.04626 R7 2.04899 0.00001 -0.00020 0.00009 -0.00011 2.04888 R8 1.79014 -0.00006 -0.00055 0.00002 -0.00053 1.78961 R9 2.53248 0.00002 -0.00119 0.00062 -0.00057 2.53191 R10 2.73833 0.00006 0.00034 -0.00006 0.00028 2.73861 R11 1.87981 0.00000 0.00016 -0.00010 0.00007 1.87988 R12 2.65309 0.00003 -0.00337 0.00167 -0.00171 2.65138 R13 2.50948 0.00008 0.00553 -0.00254 0.00300 2.51248 R14 2.60799 0.00001 0.00058 -0.00027 0.00030 2.60829 R15 2.59504 -0.00005 0.00256 -0.00124 0.00132 2.59636 R16 2.42392 -0.00004 -0.00208 0.00092 -0.00116 2.42276 R17 2.59488 0.00002 0.00258 -0.00121 0.00137 2.59625 R18 2.01917 0.00002 -0.00003 0.00002 -0.00001 2.01916 R19 2.57673 0.00000 -0.00104 0.00034 -0.00069 2.57604 R20 2.51720 0.00005 -0.00190 0.00097 -0.00093 2.51627 R21 2.47898 -0.00009 0.00358 -0.00173 0.00185 2.48083 R22 2.51101 0.00014 -0.00410 0.00241 -0.00169 2.50932 R23 2.03187 0.00004 0.00041 -0.00010 0.00031 2.03218 R24 2.88266 -0.00002 0.00055 -0.00040 0.00015 2.88281 R25 2.04719 0.00001 -0.00052 0.00026 -0.00026 2.04693 R26 2.04971 -0.00003 -0.00043 0.00003 -0.00040 2.04931 R27 2.90196 -0.00003 -0.00013 -0.00012 -0.00026 2.90170 R28 2.05377 -0.00001 -0.00053 0.00029 -0.00024 2.05354 R29 2.05612 -0.00000 -0.00032 -0.00002 -0.00034 2.05579 R30 2.84186 0.00016 -0.00034 0.00018 -0.00016 2.84170 R31 2.05105 -0.00001 -0.00016 -0.00006 -0.00021 2.05084 R32 2.05535 -0.00000 -0.00025 0.00025 0.00000 2.05535 R33 2.50000 -0.00001 -0.00001 0.00015 0.00015 2.50015 R34 2.03623 -0.00001 0.00034 -0.00027 0.00007 2.03630 R35 3.36592 -0.00072 -0.00445 0.00053 -0.00392 3.36201 R36 2.03624 0.00003 0.00016 -0.00009 0.00007 2.03631 R37 2.75556 -0.00007 -0.00011 -0.00010 -0.00021 2.75534 R38 3.00651 0.00012 -0.00216 0.00157 -0.00060 3.00591 R39 3.02015 0.00001 -0.00127 0.00033 -0.00094 3.01921 R40 1.79804 -0.00004 -0.00065 0.00024 -0.00042 1.79762 R41 1.79707 -0.00008 -0.00007 -0.00022 -0.00029 1.79678 A1 1.95616 0.00003 -0.00037 0.00048 0.00010 1.95626 A2 1.94952 0.00004 0.00134 -0.00072 0.00062 1.95014 A3 1.91852 0.00000 -0.00093 0.00089 -0.00004 1.91847 A4 1.84418 -0.00010 0.00083 -0.00143 -0.00060 1.84358 A5 1.93499 0.00003 -0.00157 0.00101 -0.00056 1.93443 A6 1.85704 -0.00001 0.00084 -0.00035 0.00049 1.85753 A7 1.92485 -0.00003 -0.00065 0.00011 -0.00053 1.92432 A8 1.92398 0.00000 0.00024 -0.00012 0.00012 1.92410 A9 1.92305 0.00004 -0.00033 0.00027 -0.00006 1.92299 A10 1.88635 0.00001 0.00017 -0.00010 0.00007 1.88641 A11 1.89817 -0.00001 0.00044 -0.00015 0.00029 1.89845 A12 1.90683 -0.00002 0.00014 -0.00002 0.00013 1.90696 A13 1.91331 -0.00006 0.00104 -0.00071 0.00034 1.91364 A14 2.16363 0.00003 0.00076 -0.00029 0.00046 2.16409 A15 2.03396 0.00000 -0.00081 0.00048 -0.00034 2.03361 A16 2.08558 -0.00003 0.00010 -0.00019 -0.00010 2.08548 A17 2.12559 -0.00001 0.00232 -0.00130 0.00103 2.12662 A18 2.09102 0.00006 -0.00170 0.00121 -0.00049 2.09053 A19 2.06658 -0.00005 -0.00062 0.00008 -0.00054 2.06604 A20 2.32129 0.00000 -0.00007 -0.00006 -0.00013 2.32115 A21 2.02770 0.00003 0.00056 -0.00021 0.00035 2.02804 A22 1.93420 -0.00003 -0.00048 0.00028 -0.00022 1.93399 A23 1.81827 0.00008 0.00060 -0.00023 0.00036 1.81863 A24 1.98647 -0.00010 0.00013 -0.00022 -0.00009 1.98637 A25 2.18853 0.00009 0.00225 -0.00082 0.00142 2.18994 A26 2.10807 0.00001 -0.00240 0.00105 -0.00135 2.10671 A27 2.23778 -0.00009 -0.00054 0.00022 -0.00035 2.23744 A28 2.19846 0.00003 0.00036 -0.00036 -0.00003 2.19843 A29 1.84660 0.00005 0.00003 0.00018 0.00020 1.84680 A30 1.83924 -0.00001 -0.00025 -0.00000 -0.00025 1.83899 A31 2.20659 0.00002 0.00050 0.00001 0.00051 2.20710 A32 2.23735 -0.00001 -0.00025 -0.00001 -0.00026 2.23709 A33 1.94770 0.00001 -0.00111 0.00035 -0.00077 1.94693 A34 2.24780 -0.00001 0.00113 -0.00059 0.00054 2.24835 A35 2.02677 -0.00000 -0.00163 0.00077 -0.00086 2.02591 A36 2.00860 0.00002 0.00052 -0.00019 0.00033 2.00892 A37 2.06998 0.00000 -0.00045 0.00036 -0.00010 2.06988 A38 1.91315 0.00003 -0.00036 0.00025 -0.00011 1.91304 A39 1.91562 0.00001 -0.00013 0.00055 0.00042 1.91604 A40 1.91356 -0.00004 -0.00019 -0.00035 -0.00055 1.91301 A41 1.93459 -0.00001 0.00057 -0.00015 0.00042 1.93501 A42 1.92083 0.00000 -0.00110 0.00045 -0.00065 1.92017 A43 1.86558 -0.00000 0.00123 -0.00077 0.00047 1.86604 A44 1.97636 0.00005 -0.00044 0.00058 0.00014 1.97650 A45 1.90354 -0.00003 -0.00074 0.00041 -0.00034 1.90321 A46 1.91256 -0.00002 0.00039 -0.00052 -0.00012 1.91244 A47 1.89276 0.00000 -0.00054 0.00026 -0.00027 1.89248 A48 1.91126 -0.00001 0.00026 -0.00032 -0.00006 1.91120 A49 1.86389 0.00001 0.00115 -0.00047 0.00068 1.86457 A50 1.97770 0.00006 0.00117 -0.00012 0.00106 1.97876 A51 1.92202 -0.00003 -0.00073 0.00007 -0.00066 1.92136 A52 1.88891 -0.00003 -0.00045 0.00013 -0.00032 1.88859 A53 1.92151 -0.00003 0.00034 -0.00037 -0.00003 1.92148 A54 1.88463 0.00002 -0.00104 0.00052 -0.00052 1.88412 A55 1.86496 0.00000 0.00066 -0.00022 0.00044 1.86540 A56 2.18368 -0.00003 0.00049 -0.00037 0.00013 2.18381 A57 2.02090 0.00006 -0.00106 0.00064 -0.00041 2.02049 A58 2.07860 -0.00002 0.00057 -0.00028 0.00029 2.07888 A59 2.16571 0.00014 0.00010 0.00042 0.00052 2.16622 A60 2.11050 -0.00011 -0.00185 0.00056 -0.00130 2.10920 A61 2.00659 -0.00004 0.00157 -0.00091 0.00065 2.00724 A62 2.05127 0.00017 0.00361 0.00025 0.00386 2.05514 A63 1.78723 0.00003 0.00217 -0.00083 0.00135 1.78858 A64 1.83734 -0.00022 -0.00424 -0.00007 -0.00431 1.83303 A65 1.98512 -0.00017 -0.00514 -0.00023 -0.00538 1.97974 A66 1.95628 0.00013 -0.00114 0.00103 -0.00010 1.95618 A67 1.82382 0.00003 0.00527 -0.00035 0.00493 1.82875 A68 1.96010 0.00003 -0.00215 0.00046 -0.00169 1.95841 A69 1.93297 0.00011 -0.00342 0.00178 -0.00163 1.93133 D1 1.09751 0.00005 -0.00136 0.00176 0.00039 1.09790 D2 -3.10407 0.00004 -0.00141 0.00162 0.00022 -3.10385 D3 -0.99817 0.00005 -0.00129 0.00170 0.00041 -0.99775 D4 -3.11992 -0.00003 0.00033 -0.00022 0.00011 -3.11980 D5 -1.03831 -0.00004 0.00029 -0.00035 -0.00006 -1.03837 D6 1.06759 -0.00003 0.00041 -0.00027 0.00014 1.06773 D7 -1.06271 -0.00001 0.00161 -0.00053 0.00108 -1.06163 D8 1.01889 -0.00002 0.00157 -0.00067 0.00090 1.01980 D9 3.12480 -0.00001 0.00169 -0.00059 0.00110 3.12590 D10 -0.91956 -0.00002 0.00548 -0.00161 0.00388 -0.91569 D11 -3.04675 -0.00002 0.00352 -0.00007 0.00345 -3.04330 D12 1.23141 0.00003 0.00284 0.00063 0.00348 1.23488 D13 -1.64212 0.00005 -0.00886 0.00099 -0.00787 -1.64999 D14 1.46704 0.00001 -0.01851 0.00328 -0.01523 1.45181 D15 0.48934 0.00005 -0.00802 0.00024 -0.00777 0.48157 D16 -2.68468 0.00001 -0.01766 0.00253 -0.01513 -2.69981 D17 2.54734 0.00003 -0.00902 0.00054 -0.00848 2.53886 D18 -0.62668 -0.00001 -0.01867 0.00283 -0.01583 -0.64252 D19 3.13911 -0.00000 -0.00201 -0.00061 -0.00262 3.13649 D20 -0.00209 -0.00003 -0.00305 -0.00062 -0.00368 -0.00577 D21 -0.00799 0.00003 0.00432 -0.00012 0.00420 -0.00379 D22 3.13399 0.00000 0.00328 -0.00013 0.00315 3.13714 D23 3.11198 0.00000 0.00021 -0.00013 0.00008 3.11206 D24 -1.04255 0.00002 0.00061 0.00020 0.00081 -1.04174 D25 1.00167 0.00000 0.00192 -0.00062 0.00130 1.00297 D26 -0.02395 -0.00003 -0.00629 -0.00064 -0.00693 -0.03088 D27 2.10470 -0.00001 -0.00589 -0.00032 -0.00621 2.09850 D28 -2.13426 -0.00003 -0.00458 -0.00113 -0.00571 -2.13997 D29 0.00039 -0.00001 -0.00099 -0.00002 -0.00102 -0.00062 D30 3.14005 -0.00004 -0.00139 -0.00009 -0.00149 3.13856 D31 -3.14158 0.00001 0.00004 -0.00001 0.00003 -3.14156 D32 -0.00193 -0.00002 -0.00036 -0.00008 -0.00044 -0.00237 D33 3.14000 -0.00001 0.00050 0.00012 0.00061 3.14061 D34 -0.00122 -0.00004 -0.00052 0.00011 -0.00041 -0.00162 D35 3.14018 0.00001 0.00120 -0.00036 0.00084 3.14103 D36 0.00045 0.00004 0.00158 -0.00029 0.00129 0.00174 D37 -3.13902 0.00000 0.00035 -0.00012 0.00022 -3.13880 D38 0.00743 0.00001 -0.00017 0.00025 0.00009 0.00752 D39 0.00105 -0.00002 0.00004 -0.00018 -0.00014 0.00091 D40 -3.13567 -0.00001 -0.00048 0.00020 -0.00028 -3.13595 D41 -0.00185 -0.00004 -0.00266 0.00067 -0.00200 -0.00385 D42 -3.12622 -0.00001 -0.00043 0.00008 -0.00033 -3.12655 D43 3.11687 -0.00001 -0.00534 0.00112 -0.00422 3.11266 D44 0.00256 0.00003 0.00277 -0.00080 0.00197 0.00454 D45 -0.04107 -0.00004 -0.00743 0.00165 -0.00576 -0.04683 D46 3.12781 -0.00000 0.00068 -0.00026 0.00043 3.12823 D47 -3.11715 0.00003 0.00633 -0.00133 0.00502 -3.11213 D48 0.01946 0.00002 0.00686 -0.00171 0.00516 0.02462 D49 -0.00204 -0.00000 -0.00155 0.00055 -0.00099 -0.00304 D50 3.13457 -0.00001 -0.00102 0.00016 -0.00085 3.13372 D51 -0.00855 0.00004 0.00149 -0.00041 0.00107 -0.00748 D52 3.13901 0.00005 0.00086 0.00005 0.00090 3.13992 D53 0.00496 -0.00011 -0.00259 0.00045 -0.00214 0.00281 D54 -3.14150 0.00015 0.00317 -0.00072 0.00244 -3.13906 D55 -0.00041 0.00011 0.00223 -0.00033 0.00191 0.00150 D56 -3.13719 -0.00015 -0.00346 0.00083 -0.00263 -3.13982 D57 -3.11480 0.00002 -0.00235 0.00039 -0.00196 -3.11676 D58 -1.00564 0.00003 -0.00385 0.00140 -0.00245 -1.00810 D59 1.02899 0.00002 -0.00267 0.00077 -0.00190 1.02710 D60 1.05112 -0.00001 -0.00232 -0.00037 -0.00269 1.04843 D61 -3.12291 0.00000 -0.00382 0.00064 -0.00318 -3.12609 D62 -1.08828 -0.00001 -0.00264 0.00002 -0.00262 -1.09090 D63 -1.00890 -0.00001 -0.00351 0.00039 -0.00312 -1.01202 D64 1.10026 0.00001 -0.00501 0.00140 -0.00361 1.09665 D65 3.13489 -0.00001 -0.00383 0.00078 -0.00305 3.13184 D66 -1.19283 0.00003 0.00212 0.00070 0.00282 -1.19001 D67 0.96796 0.00002 0.00287 0.00018 0.00305 0.97100 D68 3.00077 -0.00002 0.00300 0.00003 0.00303 3.00380 D69 2.97510 0.00003 0.00373 -0.00038 0.00335 2.97846 D70 -1.14730 0.00002 0.00448 -0.00090 0.00358 -1.14372 D71 0.88552 -0.00001 0.00461 -0.00105 0.00356 0.88908 D72 0.94729 0.00003 0.00252 0.00021 0.00272 0.95001 D73 3.10807 0.00001 0.00326 -0.00032 0.00295 3.11102 D74 -1.14230 -0.00002 0.00339 -0.00046 0.00293 -1.13937 D75 2.13150 0.00010 0.01334 0.00023 0.01358 2.14508 D76 -1.01357 0.00009 0.01338 -0.00060 0.01278 -1.00080 D77 -0.02956 0.00011 0.01318 0.00051 0.01369 -0.01587 D78 3.10855 0.00010 0.01322 -0.00033 0.01290 3.12145 D79 -2.05966 0.00011 0.01280 0.00068 0.01348 -2.04618 D80 1.07845 0.00010 0.01284 -0.00016 0.01268 1.09113 D81 3.10232 -0.00003 -0.00713 0.00165 -0.00547 3.09686 D82 -0.00783 -0.00002 0.00120 -0.00153 -0.00033 -0.00816 D83 -0.03568 -0.00002 -0.00717 0.00251 -0.00464 -0.04032 D84 3.13736 -0.00001 0.00116 -0.00066 0.00049 3.13785 D85 -2.09293 -0.00003 0.03108 -0.00201 0.02908 -2.06385 D86 2.00145 0.00005 0.03371 -0.00121 0.03250 2.03395 D87 0.09887 0.00007 0.02857 -0.00051 0.02807 0.12694 D88 1.01891 -0.00005 0.02316 0.00103 0.02418 1.04309 D89 -1.16990 0.00003 0.02579 0.00183 0.02761 -1.14229 D90 -3.07248 0.00006 0.02065 0.00253 0.02317 -3.04930 D91 2.67093 0.00014 -0.03571 0.00054 -0.03517 2.63576 D92 0.43942 0.00001 -0.03865 0.00097 -0.03767 0.40175 D93 -1.69941 -0.00007 -0.03782 0.00007 -0.03775 -1.73716 D94 -2.12840 -0.00035 -0.03952 -0.00431 -0.04385 -2.17224 D95 0.12120 -0.00022 -0.03885 -0.00334 -0.04219 0.07902 D96 2.27875 -0.00032 -0.04235 -0.00325 -0.04559 2.23317 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.155106 0.001800 NO RMS Displacement 0.023653 0.001200 NO Predicted change in Energy=-2.846977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.722958 -4.139217 1.994912 2 6 0 7.633847 -3.356124 2.928430 3 8 0 6.273086 -5.326338 2.574582 4 7 0 2.539647 -0.469055 -0.196409 5 6 0 3.772157 -0.993567 -0.165660 6 6 0 4.130704 -1.988032 0.756853 7 7 0 3.438368 -2.633910 1.761141 8 6 0 4.295864 -3.443761 2.263678 9 7 0 5.528531 -3.391729 1.659226 10 6 0 5.423975 -2.445972 0.683073 11 7 0 6.362054 -2.033673 -0.167249 12 6 0 5.905752 -1.105447 -0.975717 13 7 0 4.691585 -0.570338 -1.027765 14 1 0 7.233518 -4.336154 1.060838 15 1 0 8.531163 -3.929150 3.146732 16 1 0 7.934262 -2.424880 2.464673 17 6 0 2.121126 0.562840 -1.123904 18 1 0 1.889285 -0.823830 0.467497 19 1 0 4.109451 -4.125585 3.064956 20 1 0 6.604997 -0.721106 -1.696681 21 1 0 7.120908 -3.142840 3.859524 22 1 0 7.012097 -5.823638 2.896146 23 6 0 0.647297 0.886116 -0.899136 24 6 0 0.105931 1.949597 -1.865440 25 6 0 0.685634 3.317488 -1.632802 26 6 0 1.327972 4.036178 -2.539043 27 15 0 1.946487 5.679756 -2.253944 28 1 0 2.734417 1.445754 -0.991127 29 1 0 2.275316 0.221669 -2.141672 30 1 0 0.062239 -0.021098 -1.023853 31 1 0 0.499206 1.217988 0.126242 32 1 0 0.276800 1.641917 -2.892046 33 1 0 -0.971337 2.014633 -1.730384 34 1 0 0.549725 3.721718 -0.643221 35 1 0 1.482674 3.657843 -3.536080 36 8 0 1.408522 6.759219 -3.073278 37 8 0 3.517572 5.488042 -2.412480 38 8 0 1.723214 5.941482 -0.693723 39 1 0 1.211158 6.730695 -0.555906 40 1 0 3.946837 6.278508 -2.721984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521318 0.000000 3 O 1.395585 2.420459 0.000000 4 N 5.980976 6.637067 6.723850 0.000000 5 C 4.823942 5.483404 5.704076 1.339829 0.000000 6 C 3.588895 4.342745 4.363282 2.397387 1.403049 7 N 3.620653 4.414318 3.993305 3.053899 2.552392 8 C 2.539031 3.404659 2.747757 4.240896 3.489900 9 N 1.448475 2.458557 2.266043 4.573711 3.488014 10 C 2.505067 3.279259 3.548987 3.605695 2.357611 11 N 3.039491 3.598550 4.285697 4.130337 2.790948 12 C 4.323913 4.826409 5.527702 3.513258 2.284937 13 N 5.099015 5.662949 6.172325 2.309166 1.329547 14 H 1.082566 2.146770 2.048003 6.210278 4.965702 15 H 2.154164 1.086826 2.716321 7.684212 6.499056 16 H 2.151020 1.082837 3.345153 6.325226 5.127419 17 C 7.281017 7.884781 8.099382 1.449211 2.463034 18 H 6.057159 6.743047 6.627978 0.994790 1.993717 19 H 2.824110 3.609997 2.522616 5.144997 4.512226 20 H 5.032421 5.421577 6.289834 4.340670 3.231600 21 H 2.151258 1.084220 2.671618 6.677400 5.660001 22 H 1.932123 2.544846 0.947021 7.631401 6.572782 23 C 8.398997 9.025450 9.072531 2.431317 3.719671 24 C 9.785756 10.382744 10.520781 3.815562 4.999268 25 C 10.257292 10.659249 11.119237 4.454042 5.501302 26 C 10.793504 11.149146 11.758403 5.220462 6.074976 27 P 11.716641 11.868032 12.773732 6.511003 7.226841 28 H 7.484437 7.900973 8.431945 2.082308 2.776434 29 H 7.477310 8.198804 8.306961 2.081110 2.760789 30 H 8.392677 9.169088 8.925745 2.650071 3.930099 31 H 8.421797 8.926246 9.064231 2.667137 3.960858 32 H 9.942677 10.629416 10.695609 4.104039 5.157177 33 H 10.533275 11.162382 11.176058 4.566048 5.830812 34 H 10.337449 10.631901 11.179376 4.660687 5.731147 35 H 10.901679 11.350003 11.874501 5.413121 6.183614 36 O 13.141754 13.307717 14.199401 7.861537 8.610847 37 O 11.062717 11.121524 12.223521 6.430732 6.864711 38 O 11.569213 11.597459 12.583598 6.481425 7.250650 39 H 12.451571 12.455338 13.446008 7.330111 8.147100 40 H 11.767963 11.762115 12.966785 7.340866 7.710277 6 7 8 9 10 6 C 0.000000 7 N 1.380247 0.000000 8 C 2.101653 1.282069 0.000000 9 N 2.176824 2.225636 1.373876 0.000000 10 C 1.373937 2.267198 2.183238 1.363182 0.000000 11 N 2.415569 3.553437 3.488107 2.423858 1.331552 12 C 2.632784 3.989308 4.307334 3.508890 2.186481 13 N 2.347191 3.688751 4.387112 3.985053 2.642227 14 H 3.903016 4.217964 3.297423 2.038869 2.643849 15 H 5.370614 5.434525 4.353521 3.393714 4.233681 16 H 4.192200 4.555405 3.783709 2.714974 3.078325 17 C 3.752679 4.503090 5.679616 5.915643 4.819432 18 H 2.542253 2.711007 3.985213 4.610686 3.895106 19 H 3.145938 2.091741 1.068495 2.128006 3.197255 20 H 3.707702 5.063881 5.331921 4.421891 3.167523 21 H 4.461106 4.268878 3.258550 2.727438 3.668112 22 H 5.252702 4.922819 3.666300 3.105660 4.339177 23 C 4.810110 5.220895 6.485621 6.976505 6.035135 24 C 6.211291 6.727983 7.980818 8.387945 7.355102 25 C 6.762211 7.383463 8.598302 8.905318 7.812338 26 C 7.416829 8.211909 9.371446 9.510203 8.317304 27 P 8.522363 9.352201 10.448303 10.508843 9.313777 28 H 4.098285 4.971337 6.077765 6.183259 5.018187 29 H 4.089828 4.973829 6.076602 6.171457 5.000954 30 H 4.857175 5.097178 6.359722 6.959914 6.127138 31 H 4.885081 5.113579 6.380843 6.992399 6.163442 32 H 6.429897 7.066142 8.282420 8.580929 7.482361 33 H 6.945394 7.296931 8.572631 9.108594 8.162217 34 H 6.883666 7.383714 8.592305 8.982811 7.972312 35 H 7.570816 8.454079 9.590830 9.646587 8.401885 36 O 9.929480 10.757451 11.870999 11.933684 10.722386 37 O 8.143235 9.131894 10.111839 9.973619 8.727279 38 O 8.412929 9.083252 10.170916 10.350151 9.270415 39 H 9.287803 9.900758 10.999319 11.225417 10.173206 40 H 8.970607 9.989402 10.931658 10.733603 9.481186 11 12 13 14 15 11 N 0.000000 12 C 1.312797 0.000000 13 N 2.381660 1.327875 0.000000 14 H 2.751193 4.043264 5.000506 0.000000 15 H 4.390938 5.644526 6.591692 2.490078 0.000000 16 H 3.090613 4.206191 5.113844 2.472805 1.756225 17 C 5.063846 4.138663 2.810799 7.410113 8.916551 18 H 4.676781 4.277170 3.186370 6.422561 7.806141 19 H 4.460658 5.354901 5.452433 3.717609 4.426828 20 H 2.030028 1.075384 2.032566 4.589937 6.120483 21 H 4.245116 5.385827 6.033653 3.044556 1.764985 22 H 4.916379 6.202955 6.955503 2.372761 2.441196 23 C 6.459047 5.623481 4.300473 8.630870 10.085196 24 C 7.608506 6.615347 5.299055 9.943654 11.430926 25 C 7.937538 6.873408 5.615060 10.426347 11.700856 26 C 8.234712 7.059488 5.900665 10.859584 12.151562 27 P 9.129541 7.959185 6.935614 11.800802 12.839639 28 H 5.093618 4.070164 2.810067 7.608083 8.922653 29 H 5.068170 4.037419 2.776043 7.457451 9.183253 30 H 6.668725 5.943464 4.661815 8.625130 10.217109 31 H 6.710621 5.986937 4.701690 8.779118 10.006434 32 H 7.613462 6.550223 5.278251 9.987920 11.646379 33 H 8.521197 7.589385 6.264537 10.744443 12.223433 34 H 8.193549 7.217970 5.977007 10.606894 11.687723 35 H 8.218925 6.986273 5.870798 10.867744 12.324920 36 O 10.502258 9.299344 8.287643 13.195786 14.271011 37 O 8.349151 7.158337 6.324532 11.062866 12.030147 38 O 9.241164 8.199534 7.164259 11.792868 12.590736 39 H 10.173344 9.144429 8.101920 12.702670 13.450810 40 H 9.025092 7.836427 7.094485 11.738103 12.635432 16 17 18 19 20 16 H 0.000000 17 C 7.456333 0.000000 18 H 6.564587 2.123479 0.000000 19 H 4.228701 6.594036 4.751580 0.000000 20 H 4.688993 4.699115 5.189620 6.363286 0.000000 21 H 1.767093 7.972730 6.652332 3.265884 6.082957 22 H 3.547974 8.992747 7.559075 3.367082 6.877182 23 C 8.682037 1.525517 2.516772 7.267578 6.222012 24 C 9.958347 2.556166 4.039164 8.788902 7.028442 25 C 10.114677 3.147650 4.796931 9.444087 7.166113 26 C 10.508355 3.833509 5.742303 10.283765 7.154602 27 P 11.126720 5.243121 7.050259 11.362826 7.936201 28 H 7.345934 1.083186 2.827162 7.027257 4.491601 29 H 7.761849 1.084446 2.837226 7.026496 4.453423 30 H 8.939615 2.142431 2.491305 7.067184 6.614407 31 H 8.603418 2.150049 2.493552 7.086867 6.660617 32 H 10.191663 2.773495 4.468395 9.134504 6.859945 33 H 10.798957 3.469705 4.590285 9.301181 8.055200 34 H 10.098071 3.560740 4.867250 9.380959 7.583850 35 H 10.706612 3.975583 6.023235 10.538282 6.985470 36 O 12.553957 6.534751 8.382771 12.784830 9.211603 37 O 10.291166 5.279024 7.126382 11.080363 6.971232 38 O 10.888002 5.410470 6.866256 11.007617 8.320325 39 H 11.753662 6.260440 7.653631 11.805488 9.269531 40 H 10.888063 6.209343 8.052920 11.906312 7.557226 21 22 23 24 25 21 H 0.000000 22 H 2.850722 0.000000 23 C 8.988046 9.996783 0.000000 24 C 10.388360 11.436390 1.535516 0.000000 25 C 10.644915 12.003987 2.539941 1.503763 0.000000 26 C 11.226668 12.612159 3.616007 2.510169 1.323022 27 P 11.915843 13.583516 5.148046 4.177639 2.748796 28 H 7.989074 9.287277 2.162805 2.815531 2.848270 29 H 8.415107 9.184903 2.153098 2.787162 3.517120 30 H 9.133315 9.865921 1.086685 2.143318 3.450448 31 H 8.763627 9.983718 1.087875 2.157942 2.745339 32 H 10.738687 11.601807 2.163375 1.085257 2.135504 33 H 11.105450 12.106961 2.141144 1.087647 2.110096 34 H 10.515574 12.058325 2.848798 2.197996 1.077563 35 H 11.521021 12.721893 3.915839 2.757638 2.091311 36 O 13.369587 15.012074 6.308699 5.127190 3.800401 37 O 11.261180 12.974873 5.630844 4.945618 3.652270 38 O 11.506175 13.389455 5.172670 4.463594 2.973851 39 H 12.325090 14.254082 5.881739 5.078908 3.617439 40 H 11.922783 13.690184 6.579333 5.850273 4.537555 26 27 28 29 30 26 C 0.000000 27 P 1.779098 0.000000 28 H 3.329329 4.488018 0.000000 29 H 3.950424 5.469136 1.741526 0.000000 30 H 4.512136 6.128886 3.048484 2.491217 0.000000 31 H 3.966459 5.259969 2.509295 3.048058 1.746136 32 H 2.638571 4.415786 3.113174 2.564027 2.510339 33 H 3.166606 4.713909 3.821352 3.731573 2.389909 34 H 2.073329 2.894699 3.173945 4.180115 3.793572 35 H 1.077568 2.438673 3.596802 3.792091 4.675845 36 O 2.776120 1.458065 5.858861 6.660239 7.210084 37 O 2.630261 1.590659 4.355877 5.417677 6.649679 38 O 2.681717 1.597699 4.617634 5.926014 6.198401 39 H 3.347671 2.128031 5.517276 6.783400 6.864816 40 H 3.452530 2.139852 5.274593 6.309995 7.593337 31 32 33 34 35 31 H 0.000000 32 H 3.056018 0.000000 33 H 2.498840 1.745343 0.000000 34 H 2.619788 3.075268 2.531737 0.000000 35 H 4.509180 2.435748 3.461625 3.040247 0.000000 36 O 6.462895 5.244083 5.475233 3.983606 3.136592 37 O 5.812831 5.052253 5.716653 3.880501 2.958532 38 O 4.947922 5.040932 4.873953 2.511370 3.654019 39 H 5.600191 5.676815 5.327657 3.082055 4.289239 40 H 6.753326 5.915747 6.584249 4.732736 3.688188 36 37 38 39 40 36 O 0.000000 37 O 2.549635 0.000000 38 O 2.535746 2.525758 0.000000 39 H 2.525258 3.211012 0.950817 0.000000 40 H 2.607208 0.951261 3.028519 3.518566 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.026808 -0.756910 0.096520 2 6 0 -6.106645 -1.853089 1.148388 3 8 0 -7.040839 0.189993 0.247432 4 7 0 -0.425036 1.325043 -0.143684 5 6 0 -1.383504 0.436424 -0.438363 6 6 0 -2.702510 0.593028 0.013574 7 7 0 -3.326514 1.555992 0.780647 8 6 0 -4.542454 1.157031 0.858233 9 7 0 -4.785057 -0.016611 0.186486 10 6 0 -3.591874 -0.385335 -0.359976 11 7 0 -3.321302 -1.461374 -1.096156 12 6 0 -2.059315 -1.494358 -1.456349 13 7 0 -1.091704 -0.628152 -1.179460 14 1 0 -6.051932 -1.193470 -0.893799 15 1 0 -7.036314 -2.406509 1.045277 16 1 0 -5.285977 -2.549053 1.027261 17 6 0 0.951782 1.206405 -0.580160 18 1 0 -0.697634 2.105013 0.410342 19 1 0 -5.330413 1.665471 1.370376 20 1 0 -1.761142 -2.334636 -2.057578 21 1 0 -6.065868 -1.421508 2.142173 22 1 0 -7.880682 -0.246067 0.284376 23 6 0 1.747996 2.414557 -0.096825 24 6 0 3.216603 2.391014 -0.544541 25 6 0 4.021831 1.301431 0.107929 26 6 0 4.690183 0.358910 -0.536547 27 15 0 5.688040 -0.879446 0.260914 28 1 0 1.378645 0.286053 -0.200642 29 1 0 0.986664 1.147664 -1.662453 30 1 0 1.286240 3.320233 -0.480774 31 1 0 1.700019 2.472217 0.988461 32 1 0 3.275618 2.302432 -1.624566 33 1 0 3.667640 3.344943 -0.280799 34 1 0 4.042171 1.315109 1.185213 35 1 0 4.686284 0.316794 -1.613284 36 8 0 7.113361 -0.903559 -0.045404 37 8 0 4.935574 -2.227106 -0.123539 38 8 0 5.412621 -0.690310 1.823289 39 1 0 6.227733 -0.554136 2.293504 40 1 0 5.528188 -2.969942 -0.167151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6584947 0.0746061 0.0707184 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.5578110171 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001325 0.000160 -0.000359 Ang= -0.16 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40014374 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249789 -0.000282814 0.000016786 2 6 -0.000142364 -0.000035553 -0.000022381 3 8 -0.000273449 0.000214073 -0.000098940 4 7 -0.000202141 -0.000045142 -0.000035680 5 6 0.000880983 0.000535286 -0.001013714 6 6 0.000395826 -0.000367042 0.000148567 7 7 -0.000219897 0.000426876 -0.000149012 8 6 0.000689728 -0.000486629 0.000084545 9 7 -0.000433367 0.000002904 0.000357950 10 6 -0.000510620 0.000043860 0.000081286 11 7 -0.000272557 0.000658805 -0.000511655 12 6 0.000829396 -0.000695038 0.000179819 13 7 -0.001190739 -0.000118666 0.000738287 14 1 0.000039923 0.000060463 -0.000031674 15 1 0.000061297 -0.000024774 0.000033364 16 1 0.000016709 0.000043919 -0.000030197 17 6 -0.000234245 -0.000124435 0.000093875 18 1 -0.000003139 0.000073202 0.000007950 19 1 -0.000093660 0.000038031 0.000008176 20 1 -0.000046890 0.000018369 0.000072435 21 1 -0.000005962 0.000012934 0.000059196 22 1 0.000232092 -0.000091214 0.000051676 23 6 0.000093054 0.000095040 -0.000122744 24 6 -0.000028156 -0.000141678 0.000039534 25 6 0.000076381 0.000041838 0.000165634 26 6 -0.000231434 -0.000190151 0.000039296 27 15 -0.000438504 0.000058975 0.000116275 28 1 0.000070548 0.000119166 0.000012022 29 1 0.000112717 0.000015208 -0.000080551 30 1 -0.000020373 -0.000058030 0.000083141 31 1 -0.000060376 0.000018681 0.000125216 32 1 0.000001632 -0.000026327 -0.000079889 33 1 -0.000035543 -0.000008243 -0.000146901 34 1 0.000175625 0.000004917 -0.000041278 35 1 0.000096175 -0.000025471 -0.000006522 36 8 -0.000228643 0.000257134 -0.000340529 37 8 0.000614994 -0.000223425 -0.000105606 38 8 -0.000393729 -0.000323858 0.000005452 39 1 0.000345775 0.000369586 0.000227857 40 1 0.000083143 0.000159225 0.000068935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190739 RMS 0.000292236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044503 RMS 0.000148544 Search for a local minimum. Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -3.68D-05 DEPred=-2.85D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.6124D+00 3.9234D-01 Trust test= 1.29D+00 RLast= 1.31D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00220 0.00252 0.00274 0.00302 Eigenvalues --- 0.00600 0.01330 0.01337 0.01433 0.01537 Eigenvalues --- 0.01701 0.01778 0.01852 0.01965 0.02080 Eigenvalues --- 0.02219 0.02305 0.02448 0.02737 0.02845 Eigenvalues --- 0.03102 0.03300 0.03429 0.03761 0.04031 Eigenvalues --- 0.04530 0.04749 0.05124 0.05386 0.05469 Eigenvalues --- 0.05600 0.05644 0.05729 0.06444 0.07794 Eigenvalues --- 0.08360 0.08589 0.09228 0.09552 0.10761 Eigenvalues --- 0.12192 0.12547 0.12921 0.13077 0.14669 Eigenvalues --- 0.15248 0.15916 0.15995 0.16000 0.16002 Eigenvalues --- 0.16004 0.16042 0.16158 0.16278 0.16562 Eigenvalues --- 0.16807 0.18880 0.19604 0.20801 0.21115 Eigenvalues --- 0.21759 0.21913 0.21985 0.22106 0.22220 Eigenvalues --- 0.22716 0.23951 0.24322 0.24901 0.24991 Eigenvalues --- 0.25329 0.26201 0.27924 0.28145 0.28507 Eigenvalues --- 0.28957 0.32501 0.33616 0.33706 0.33745 Eigenvalues --- 0.33770 0.33793 0.33821 0.33834 0.33860 Eigenvalues --- 0.33913 0.34058 0.36943 0.38251 0.38464 Eigenvalues --- 0.38489 0.38504 0.40290 0.41070 0.41414 Eigenvalues --- 0.41873 0.43578 0.44243 0.44615 0.47768 Eigenvalues --- 0.48543 0.48905 0.49645 0.49734 0.51891 Eigenvalues --- 0.53820 0.58318 0.59970 0.62039 0.62830 Eigenvalues --- 0.68034 0.68335 0.70633 0.92024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.63404931D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92399 0.73079 -0.06656 -0.99560 0.02838 RFO-DIIS coefs: 0.55114 0.07262 -0.24475 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01021047 RMS(Int)= 0.00006430 Iteration 2 RMS(Cart)= 0.00009284 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87488 -0.00002 0.00006 -0.00005 0.00000 2.87488 R2 2.63727 -0.00011 0.00056 -0.00050 0.00006 2.63733 R3 2.73722 0.00019 -0.00063 0.00034 -0.00029 2.73693 R4 2.04575 0.00004 -0.00001 0.00002 0.00000 2.04576 R5 2.05380 0.00007 -0.00018 0.00010 -0.00008 2.05372 R6 2.04626 0.00006 -0.00016 0.00009 -0.00007 2.04619 R7 2.04888 0.00006 -0.00014 0.00011 -0.00003 2.04885 R8 1.78961 0.00025 -0.00031 0.00015 -0.00015 1.78945 R9 2.53191 0.00021 -0.00076 0.00054 -0.00022 2.53169 R10 2.73861 -0.00002 0.00028 -0.00014 0.00014 2.73875 R11 1.87988 -0.00002 0.00010 -0.00008 0.00003 1.87991 R12 2.65138 0.00041 -0.00178 0.00126 -0.00052 2.65086 R13 2.51248 -0.00104 0.00300 -0.00196 0.00103 2.51351 R14 2.60829 -0.00002 0.00020 -0.00013 0.00006 2.60835 R15 2.59636 -0.00040 0.00130 -0.00088 0.00042 2.59678 R16 2.42276 0.00050 -0.00123 0.00083 -0.00040 2.42236 R17 2.59625 -0.00032 0.00155 -0.00103 0.00052 2.59677 R18 2.01916 -0.00000 -0.00002 0.00002 0.00000 2.01917 R19 2.57604 0.00029 -0.00064 0.00042 -0.00022 2.57582 R20 2.51627 0.00022 -0.00093 0.00066 -0.00027 2.51600 R21 2.48083 -0.00065 0.00172 -0.00116 0.00057 2.48139 R22 2.50932 0.00050 -0.00227 0.00175 -0.00052 2.50880 R23 2.03218 -0.00007 0.00027 -0.00014 0.00013 2.03231 R24 2.88281 -0.00004 0.00033 -0.00029 0.00003 2.88284 R25 2.04693 0.00014 -0.00034 0.00029 -0.00005 2.04688 R26 2.04931 0.00009 -0.00025 0.00011 -0.00013 2.04917 R27 2.90170 -0.00001 -0.00012 -0.00004 -0.00017 2.90154 R28 2.05354 0.00005 -0.00032 0.00022 -0.00010 2.05344 R29 2.05579 0.00013 -0.00018 0.00010 -0.00008 2.05571 R30 2.84170 0.00018 -0.00017 0.00020 0.00002 2.84172 R31 2.05084 0.00008 -0.00010 0.00004 -0.00006 2.05078 R32 2.05535 0.00002 -0.00019 0.00019 0.00000 2.05536 R33 2.50015 -0.00003 -0.00003 0.00007 0.00004 2.50019 R34 2.03630 -0.00006 0.00027 -0.00024 0.00004 2.03634 R35 3.36201 0.00026 -0.00325 0.00120 -0.00205 3.35995 R36 2.03631 0.00003 0.00017 -0.00010 0.00007 2.03637 R37 2.75534 0.00047 -0.00027 0.00024 -0.00003 2.75531 R38 3.00591 0.00070 -0.00121 0.00124 0.00003 3.00594 R39 3.01921 0.00024 -0.00055 0.00025 -0.00030 3.01892 R40 1.79762 0.00015 -0.00042 0.00024 -0.00018 1.79745 R41 1.79678 0.00015 -0.00010 0.00001 -0.00009 1.79669 A1 1.95626 0.00001 -0.00033 0.00031 -0.00003 1.95623 A2 1.95014 -0.00005 0.00093 -0.00066 0.00027 1.95041 A3 1.91847 0.00001 -0.00075 0.00070 -0.00005 1.91842 A4 1.84358 -0.00001 0.00101 -0.00112 -0.00012 1.84346 A5 1.93443 0.00002 -0.00106 0.00085 -0.00022 1.93421 A6 1.85753 0.00002 0.00030 -0.00015 0.00015 1.85768 A7 1.92432 0.00003 -0.00031 0.00012 -0.00019 1.92413 A8 1.92410 -0.00002 0.00016 -0.00012 0.00004 1.92414 A9 1.92299 0.00003 -0.00017 0.00021 0.00004 1.92302 A10 1.88641 -0.00001 0.00008 -0.00007 0.00001 1.88642 A11 1.89845 -0.00003 0.00022 -0.00014 0.00008 1.89853 A12 1.90696 -0.00000 0.00002 0.00000 0.00002 1.90698 A13 1.91364 -0.00011 0.00088 -0.00073 0.00016 1.91380 A14 2.16409 -0.00004 0.00047 -0.00026 0.00019 2.16428 A15 2.03361 0.00006 -0.00050 0.00038 -0.00013 2.03348 A16 2.08548 -0.00002 0.00006 -0.00012 -0.00007 2.08541 A17 2.12662 -0.00005 0.00118 -0.00082 0.00036 2.12698 A18 2.09053 -0.00003 -0.00084 0.00067 -0.00017 2.09036 A19 2.06604 0.00008 -0.00034 0.00014 -0.00019 2.06585 A20 2.32115 0.00003 -0.00010 0.00006 -0.00003 2.32112 A21 2.02804 -0.00001 0.00028 -0.00013 0.00016 2.02820 A22 1.93399 -0.00002 -0.00018 0.00007 -0.00012 1.93386 A23 1.81863 0.00003 0.00026 -0.00006 0.00019 1.81882 A24 1.98637 -0.00013 0.00015 -0.00023 -0.00008 1.98630 A25 2.18994 -0.00004 0.00134 -0.00075 0.00058 2.19052 A26 2.10671 0.00017 -0.00151 0.00099 -0.00052 2.10619 A27 2.23744 0.00004 -0.00047 0.00026 -0.00024 2.23720 A28 2.19843 -0.00003 0.00049 -0.00036 0.00010 2.19852 A29 1.84680 -0.00001 -0.00012 0.00016 0.00003 1.84683 A30 1.83899 0.00014 -0.00009 0.00006 -0.00003 1.83896 A31 2.20710 -0.00019 0.00027 -0.00015 0.00012 2.20722 A32 2.23709 0.00005 -0.00018 0.00009 -0.00009 2.23699 A33 1.94693 0.00016 -0.00063 0.00040 -0.00022 1.94671 A34 2.24835 -0.00009 0.00072 -0.00051 0.00020 2.24855 A35 2.02591 0.00006 -0.00082 0.00055 -0.00028 2.02563 A36 2.00892 0.00003 0.00013 -0.00004 0.00008 2.00900 A37 2.06988 0.00005 -0.00030 0.00023 -0.00006 2.06982 A38 1.91304 0.00003 -0.00031 0.00028 -0.00003 1.91301 A39 1.91604 0.00001 -0.00025 0.00039 0.00014 1.91618 A40 1.91301 -0.00004 -0.00001 -0.00023 -0.00024 1.91277 A41 1.93501 -0.00003 0.00043 -0.00026 0.00017 1.93518 A42 1.92017 0.00006 -0.00050 0.00036 -0.00015 1.92003 A43 1.86604 -0.00003 0.00067 -0.00055 0.00012 1.86616 A44 1.97650 -0.00006 -0.00008 0.00013 0.00005 1.97655 A45 1.90321 0.00001 -0.00052 0.00037 -0.00015 1.90305 A46 1.91244 0.00003 0.00035 -0.00038 -0.00003 1.91241 A47 1.89248 0.00005 -0.00057 0.00051 -0.00006 1.89242 A48 1.91120 0.00001 0.00019 -0.00020 -0.00001 1.91119 A49 1.86457 -0.00004 0.00067 -0.00046 0.00021 1.86478 A50 1.97876 -0.00012 0.00073 -0.00030 0.00044 1.97919 A51 1.92136 0.00007 -0.00043 0.00019 -0.00024 1.92112 A52 1.88859 0.00004 -0.00039 0.00026 -0.00013 1.88846 A53 1.92148 0.00001 0.00024 -0.00029 -0.00005 1.92143 A54 1.88412 0.00005 -0.00061 0.00049 -0.00013 1.88399 A55 1.86540 -0.00007 0.00044 -0.00035 0.00009 1.86549 A56 2.18381 -0.00010 0.00023 -0.00026 -0.00003 2.18377 A57 2.02049 0.00015 -0.00059 0.00057 -0.00002 2.02047 A58 2.07888 -0.00005 0.00036 -0.00031 0.00005 2.07894 A59 2.16622 0.00012 0.00031 0.00017 0.00046 2.16669 A60 2.10920 -0.00004 -0.00140 0.00071 -0.00071 2.10849 A61 2.00724 -0.00009 0.00100 -0.00080 0.00019 2.00743 A62 2.05514 0.00002 0.00178 0.00013 0.00191 2.05704 A63 1.78858 -0.00010 0.00125 -0.00076 0.00049 1.78907 A64 1.83303 0.00005 -0.00235 0.00029 -0.00205 1.83098 A65 1.97974 0.00004 -0.00229 -0.00003 -0.00232 1.97742 A66 1.95618 0.00008 -0.00048 0.00064 0.00017 1.95634 A67 1.82875 -0.00013 0.00229 -0.00041 0.00189 1.83064 A68 1.95841 0.00000 -0.00079 0.00023 -0.00056 1.95785 A69 1.93133 0.00035 -0.00152 0.00123 -0.00029 1.93104 D1 1.09790 0.00003 -0.00139 0.00133 -0.00005 1.09785 D2 -3.10385 0.00002 -0.00137 0.00124 -0.00013 -3.10398 D3 -0.99775 0.00003 -0.00135 0.00130 -0.00005 -0.99781 D4 -3.11980 -0.00001 0.00030 -0.00034 -0.00003 -3.11984 D5 -1.03837 -0.00002 0.00031 -0.00043 -0.00011 -1.03849 D6 1.06773 -0.00001 0.00034 -0.00037 -0.00004 1.06769 D7 -1.06163 -0.00001 0.00077 -0.00048 0.00029 -1.06134 D8 1.01980 -0.00002 0.00079 -0.00058 0.00021 1.02001 D9 3.12590 -0.00001 0.00081 -0.00052 0.00029 3.12619 D10 -0.91569 -0.00004 0.00321 -0.00138 0.00183 -0.91386 D11 -3.04330 0.00002 0.00161 -0.00002 0.00159 -3.04171 D12 1.23488 -0.00000 0.00121 0.00037 0.00158 1.23647 D13 -1.64999 0.00004 -0.00144 0.00092 -0.00052 -1.65051 D14 1.45181 0.00006 -0.00792 0.00324 -0.00467 1.44714 D15 0.48157 0.00001 -0.00066 0.00018 -0.00048 0.48109 D16 -2.69981 0.00003 -0.00714 0.00251 -0.00463 -2.70444 D17 2.53886 0.00004 -0.00125 0.00054 -0.00071 2.53815 D18 -0.64252 0.00006 -0.00773 0.00286 -0.00486 -0.64738 D19 3.13649 -0.00002 -0.00109 -0.00054 -0.00163 3.13486 D20 -0.00577 -0.00001 -0.00158 -0.00051 -0.00209 -0.00786 D21 -0.00379 0.00000 0.00241 -0.00019 0.00222 -0.00156 D22 3.13714 0.00002 0.00192 -0.00015 0.00177 3.13891 D23 3.11206 0.00003 0.00087 -0.00015 0.00072 3.11278 D24 -1.04174 0.00001 0.00104 -0.00005 0.00099 -1.04075 D25 1.00297 -0.00004 0.00169 -0.00062 0.00107 1.00404 D26 -0.03088 0.00000 -0.00273 -0.00051 -0.00325 -0.03413 D27 2.09850 -0.00001 -0.00256 -0.00041 -0.00297 2.09553 D28 -2.13997 -0.00007 -0.00190 -0.00099 -0.00289 -2.14286 D29 -0.00062 -0.00001 -0.00061 0.00007 -0.00054 -0.00116 D30 3.13856 0.00001 -0.00093 0.00014 -0.00080 3.13777 D31 -3.14156 -0.00002 -0.00012 0.00004 -0.00009 3.14154 D32 -0.00237 -0.00000 -0.00045 0.00010 -0.00035 -0.00272 D33 3.14061 0.00000 0.00018 0.00013 0.00030 3.14092 D34 -0.00162 0.00001 -0.00030 0.00017 -0.00013 -0.00176 D35 3.14103 -0.00003 0.00079 -0.00032 0.00048 3.14150 D36 0.00174 -0.00005 0.00111 -0.00038 0.00073 0.00247 D37 -3.13880 0.00000 0.00040 -0.00021 0.00019 -3.13861 D38 0.00752 0.00000 -0.00004 0.00017 0.00013 0.00765 D39 0.00091 0.00002 0.00015 -0.00016 -0.00001 0.00090 D40 -3.13595 0.00002 -0.00030 0.00022 -0.00008 -3.13603 D41 -0.00385 0.00006 -0.00200 0.00080 -0.00119 -0.00504 D42 -3.12655 0.00000 -0.00012 0.00004 -0.00006 -3.12661 D43 3.11266 -0.00003 -0.00329 0.00102 -0.00227 3.11039 D44 0.00454 -0.00005 0.00215 -0.00093 0.00122 0.00576 D45 -0.04683 0.00001 -0.00506 0.00172 -0.00333 -0.05015 D46 3.12823 0.00000 0.00038 -0.00022 0.00016 3.12840 D47 -3.11213 -0.00000 0.00402 -0.00130 0.00274 -3.10940 D48 0.02462 -0.00000 0.00448 -0.00169 0.00280 0.02742 D49 -0.00304 0.00001 -0.00127 0.00060 -0.00066 -0.00370 D50 3.13372 0.00001 -0.00081 0.00021 -0.00060 3.13312 D51 -0.00748 -0.00002 0.00122 -0.00066 0.00056 -0.00692 D52 3.13992 -0.00002 0.00068 -0.00019 0.00048 3.14039 D53 0.00281 0.00003 -0.00218 0.00101 -0.00117 0.00165 D54 -3.13906 -0.00004 0.00278 -0.00142 0.00135 -3.13771 D55 0.00150 -0.00003 0.00182 -0.00082 0.00100 0.00250 D56 -3.13982 0.00004 -0.00309 0.00160 -0.00150 -3.14131 D57 -3.11676 0.00000 0.00010 0.00030 0.00040 -3.11636 D58 -1.00810 0.00003 -0.00105 0.00130 0.00025 -1.00785 D59 1.02710 0.00000 -0.00035 0.00075 0.00040 1.02749 D60 1.04843 -0.00001 0.00034 -0.00020 0.00014 1.04857 D61 -3.12609 0.00002 -0.00081 0.00080 -0.00001 -3.12610 D62 -1.09090 -0.00000 -0.00010 0.00025 0.00014 -1.09076 D63 -1.01202 0.00001 -0.00044 0.00042 -0.00001 -1.01203 D64 1.09665 0.00004 -0.00158 0.00142 -0.00016 1.09649 D65 3.13184 0.00001 -0.00088 0.00087 -0.00001 3.13183 D66 -1.19001 0.00002 0.00290 0.00047 0.00337 -1.18663 D67 0.97100 0.00001 0.00342 0.00002 0.00344 0.97444 D68 3.00380 -0.00001 0.00348 -0.00014 0.00335 3.00715 D69 2.97846 0.00001 0.00402 -0.00045 0.00357 2.98203 D70 -1.14372 -0.00000 0.00453 -0.00089 0.00364 -1.14008 D71 0.88908 -0.00002 0.00460 -0.00105 0.00355 0.89263 D72 0.95001 0.00003 0.00344 -0.00007 0.00336 0.95337 D73 3.11102 0.00001 0.00395 -0.00052 0.00343 3.11445 D74 -1.13937 -0.00000 0.00402 -0.00068 0.00334 -1.13603 D75 2.14508 0.00007 0.00953 -0.00078 0.00875 2.15383 D76 -1.00080 0.00007 0.00931 -0.00109 0.00822 -0.99257 D77 -0.01587 0.00005 0.00938 -0.00059 0.00879 -0.00708 D78 3.12145 0.00005 0.00916 -0.00090 0.00826 3.12970 D79 -2.04618 0.00009 0.00908 -0.00030 0.00878 -2.03740 D80 1.09113 0.00009 0.00885 -0.00061 0.00824 1.09938 D81 3.09686 0.00002 -0.00344 0.00137 -0.00207 3.09479 D82 -0.00816 -0.00003 0.00094 -0.00132 -0.00038 -0.00854 D83 -0.04032 0.00002 -0.00321 0.00168 -0.00152 -0.04184 D84 3.13785 -0.00004 0.00117 -0.00100 0.00017 3.13801 D85 -2.06385 -0.00009 0.00959 -0.00173 0.00787 -2.05598 D86 2.03395 -0.00008 0.01043 -0.00116 0.00927 2.04322 D87 0.12694 0.00008 0.00825 -0.00054 0.00772 0.13465 D88 1.04309 -0.00003 0.00541 0.00084 0.00626 1.04935 D89 -1.14229 -0.00002 0.00626 0.00141 0.00766 -1.13464 D90 -3.04930 0.00014 0.00408 0.00203 0.00610 -3.04320 D91 2.63576 0.00007 -0.01194 0.00041 -0.01153 2.62423 D92 0.40175 0.00009 -0.01366 0.00082 -0.01284 0.38892 D93 -1.73716 0.00005 -0.01329 0.00032 -0.01296 -1.75013 D94 -2.17224 -0.00036 -0.02159 -0.00345 -0.02505 -2.19729 D95 0.07902 -0.00024 -0.02139 -0.00264 -0.02403 0.05499 D96 2.23317 -0.00023 -0.02297 -0.00257 -0.02553 2.20763 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.067191 0.001800 NO RMS Displacement 0.010219 0.001200 NO Predicted change in Energy=-1.064627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.722487 -4.140240 1.996897 2 6 0 7.631003 -3.354472 2.930483 3 8 0 6.273369 -5.327062 2.577839 4 7 0 2.539727 -0.472025 -0.198242 5 6 0 3.772645 -0.995147 -0.165291 6 6 0 4.130314 -1.990804 0.755857 7 7 0 3.436600 -2.639289 1.757557 8 6 0 4.293760 -3.448764 2.260740 9 7 0 5.527566 -3.395232 1.658126 10 6 0 5.424274 -2.447718 0.683706 11 7 0 6.363704 -2.033249 -0.163843 12 6 0 5.908251 -1.103136 -0.971107 13 7 0 4.693921 -0.569257 -1.024954 14 1 0 7.234810 -4.338239 1.064012 15 1 0 8.528635 -3.926116 3.150882 16 1 0 7.930967 -2.423643 2.465692 17 6 0 2.122720 0.562614 -1.123476 18 1 0 1.888680 -0.827523 0.464627 19 1 0 4.106895 -4.132259 3.060491 20 1 0 6.608436 -0.717884 -1.690771 21 1 0 7.116470 -3.140343 3.860486 22 1 0 7.012304 -5.822170 2.902702 23 6 0 0.648017 0.883878 -0.901448 24 6 0 0.108033 1.949599 -1.865913 25 6 0 0.688938 3.316661 -1.631322 26 6 0 1.323743 4.039984 -2.539217 27 15 0 1.941012 5.682676 -2.253092 28 1 0 2.735003 1.445555 -0.986501 29 1 0 2.279597 0.224578 -2.141804 30 1 0 0.064267 -0.023517 -1.030441 31 1 0 0.497094 1.212611 0.124485 32 1 0 0.278716 1.643262 -2.892917 33 1 0 -0.969175 2.015532 -1.730793 34 1 0 0.560234 3.716279 -0.638889 35 1 0 1.470639 3.665678 -3.538989 36 8 0 1.389862 6.767251 -3.056733 37 8 0 3.510162 5.497926 -2.437151 38 8 0 1.737770 5.931308 -0.688160 39 1 0 1.243852 6.729528 -0.536990 40 1 0 3.929698 6.289167 -2.757540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521320 0.000000 3 O 1.395617 2.420463 0.000000 4 N 5.980795 6.634644 6.724440 0.000000 5 C 4.823715 5.480616 5.704723 1.339713 0.000000 6 C 3.588818 4.340900 4.363819 2.397282 1.402773 7 N 3.620385 4.413644 3.993024 3.053942 2.552151 8 C 2.538989 3.405090 2.747255 4.240777 3.489616 9 N 1.448322 2.458658 2.265847 4.573666 3.487836 10 C 2.504887 3.277173 3.549552 3.605801 2.357676 11 N 3.039233 3.595349 4.286512 4.130544 2.791279 12 C 4.323891 4.822737 5.529004 3.513200 2.285129 13 N 5.098881 5.659448 6.173450 2.309428 1.330095 14 H 1.082568 2.146737 2.047881 6.211658 4.967296 15 H 2.153997 1.086783 2.716110 7.682083 6.496693 16 H 2.151022 1.082798 3.345153 6.322248 5.123896 17 C 7.280894 7.881581 8.100364 1.449286 2.463126 18 H 6.057031 6.740933 6.628500 0.994804 1.993545 19 H 2.823582 3.611259 2.520737 5.145159 4.512079 20 H 5.032338 5.417862 6.291091 4.340793 3.231977 21 H 2.151274 1.084205 2.671656 6.673812 5.655962 22 H 1.932192 2.544228 0.946939 7.631765 6.573288 23 C 8.398890 9.022716 9.073357 2.431366 3.719673 24 C 9.785624 10.379483 10.521792 3.815564 4.999303 25 C 10.255391 10.653935 11.118311 4.453457 5.500017 26 C 10.799946 11.152450 11.765399 5.226568 6.081546 27 P 11.722397 11.870783 12.779732 6.516228 7.232367 28 H 7.483434 7.896444 8.431660 2.082450 2.776349 29 H 7.477951 8.196050 8.309389 2.080951 2.761073 30 H 8.393097 9.167315 8.927498 2.649833 3.929964 31 H 8.421072 8.923257 9.063753 2.667302 3.960733 32 H 9.943911 10.627580 10.698152 4.104618 5.158361 33 H 10.533321 11.159188 11.177318 4.566075 5.830939 34 H 10.326937 10.617519 11.170017 4.653435 5.722012 35 H 10.916057 11.361631 11.889120 5.424401 6.197126 36 O 13.151024 13.313448 14.208078 7.867674 8.619335 37 O 11.084857 11.142611 12.246053 6.449401 6.884058 38 O 11.553918 11.578018 12.569380 6.471927 7.238087 39 H 12.433338 12.430050 13.429802 7.325054 8.136558 40 H 11.797324 11.792075 12.995993 7.361776 7.733411 6 7 8 9 10 6 C 0.000000 7 N 1.380281 0.000000 8 C 2.101674 1.281860 0.000000 9 N 2.176883 2.225640 1.374150 0.000000 10 C 1.374157 2.267311 2.183389 1.363064 0.000000 11 N 2.415714 3.553449 3.488116 2.423570 1.331410 12 C 2.632759 3.989290 4.307364 3.508773 2.186445 13 N 2.347283 3.688937 4.387194 3.984974 2.642263 14 H 3.904267 4.218274 3.297439 2.038851 2.645135 15 H 5.369060 5.433793 4.353664 3.393608 4.231983 16 H 4.189970 4.554919 3.784462 2.715231 3.075640 17 C 3.752635 4.503201 5.679567 5.915642 4.819571 18 H 2.542235 2.711129 3.985139 4.610755 3.895311 19 H 3.146063 2.091863 1.068497 2.127944 3.197228 20 H 3.707749 5.063923 5.331967 4.421717 3.167446 21 H 4.458395 4.267881 3.259142 2.727632 3.665404 22 H 5.253016 4.922169 3.665468 3.105390 4.339667 23 C 4.810078 5.221036 6.485573 6.976547 6.035303 24 C 6.211216 6.728060 7.980720 8.387932 7.355228 25 C 6.760982 7.382919 8.597316 8.904060 7.810942 26 C 7.423259 8.218220 9.377736 9.516946 8.324174 27 P 8.528137 9.358269 10.454344 10.515199 9.319936 28 H 4.097715 4.970718 6.076894 6.182691 5.017902 29 H 4.090172 4.974475 6.077226 6.171855 5.001366 30 H 4.857347 5.097826 6.360251 6.960207 6.127375 31 H 4.884750 5.113194 6.380178 6.992132 6.163427 32 H 6.430770 7.066781 8.283084 8.581890 7.483657 33 H 6.945426 7.297040 8.572592 9.108720 8.162511 34 H 6.874707 7.376292 8.583991 8.973531 7.962600 35 H 7.583889 8.465874 9.603236 9.660492 8.416413 36 O 9.937277 10.763342 11.877504 11.942636 10.732336 37 O 8.164617 9.155068 10.135456 9.996473 8.748533 38 O 8.400555 9.073186 10.159471 10.336922 9.256372 39 H 9.276170 9.891807 10.987578 11.210687 10.158144 40 H 8.996784 10.017314 10.960975 10.762846 9.508370 11 12 13 14 15 11 N 0.000000 12 C 1.313096 0.000000 13 N 2.381797 1.327601 0.000000 14 H 2.753077 4.045659 5.002511 0.000000 15 H 4.388312 5.641491 6.588714 2.489750 0.000000 16 H 3.085964 4.200798 5.108995 2.472856 1.756166 17 C 5.064122 4.138621 2.811034 7.411944 8.913730 18 H 4.677027 4.277178 3.186680 6.423822 7.804246 19 H 4.460421 5.354835 5.452563 3.716478 4.427466 20 H 2.030170 1.075451 2.032430 4.592183 6.117314 21 H 4.241172 5.380919 6.028827 3.044540 1.764990 22 H 4.917347 6.204403 6.956614 2.373256 2.440466 23 C 6.459316 5.623446 4.300720 8.632461 10.082737 24 C 7.608780 6.615316 5.299266 9.945467 11.427984 25 C 7.935867 6.871078 5.613192 10.426445 11.695647 26 C 8.241830 7.066001 5.907300 10.868238 12.155100 27 P 9.135681 7.964278 6.940713 11.808735 12.842454 28 H 5.093752 4.070082 2.810392 7.609542 8.918462 29 H 5.068534 4.037386 2.776056 7.459939 9.181028 30 H 6.668801 5.943168 4.661712 8.626717 10.215639 31 H 6.710875 5.986955 4.702086 8.780174 10.003562 32 H 7.615225 6.551925 5.280015 9.991140 11.645027 33 H 8.521682 7.589611 6.264981 10.746474 12.220570 34 H 8.183092 7.206832 5.966761 10.598354 11.673217 35 H 8.234771 7.002000 5.885966 10.884667 12.337140 36 O 10.514596 9.311749 8.298752 13.208932 14.277419 37 O 8.368346 7.174548 6.340843 11.085183 12.050882 38 O 9.225418 8.182688 7.149098 11.779268 12.570717 39 H 10.155707 9.126648 8.087852 12.686617 13.424278 40 H 9.050649 7.858254 7.115045 11.767318 12.665374 16 17 18 19 20 16 H 0.000000 17 C 7.452220 0.000000 18 H 6.562095 2.123517 0.000000 19 H 4.230447 6.594267 4.751869 0.000000 20 H 4.683470 4.699271 5.189784 6.363188 0.000000 21 H 1.767064 7.968017 6.649119 3.268247 6.078064 22 H 3.547521 8.993531 7.559248 3.364833 6.878724 23 C 8.678634 1.525535 2.516804 7.267904 6.222160 24 C 9.954213 2.556151 4.039125 8.789161 7.028612 25 C 10.108590 3.146174 4.796524 9.443619 7.163905 26 C 10.511090 3.838593 5.747596 10.290200 7.161365 27 P 11.129191 5.246341 7.054887 11.369176 7.941550 28 H 7.340734 1.083160 2.826467 7.026537 4.492210 29 H 7.757582 1.084375 2.837819 7.027440 4.453147 30 H 8.936919 2.142296 2.492015 7.068261 6.613950 31 H 8.600352 2.150014 2.492861 7.086496 6.661116 32 H 10.188786 2.774721 4.468766 9.135352 6.861889 33 H 10.794873 3.469815 4.590225 9.301517 8.055641 34 H 10.082895 3.552716 4.860931 9.373567 7.572913 35 H 10.717829 3.986091 6.032624 10.550393 7.002035 36 O 12.560087 6.540038 8.386262 12.790701 9.226409 37 O 10.311772 5.292263 7.145686 11.104982 6.985176 38 O 10.867736 5.400052 6.858097 10.997296 8.303034 39 H 11.726643 6.256773 7.650364 11.794800 9.250617 40 H 10.918121 6.223242 8.074366 11.936792 7.577096 21 22 23 24 25 21 H 0.000000 22 H 2.849632 0.000000 23 C 8.983944 9.997339 0.000000 24 C 10.383513 11.437178 1.535427 0.000000 25 C 10.637952 12.002523 2.540240 1.503775 0.000000 26 C 11.228045 12.618887 3.619379 2.510180 1.323045 27 P 11.916663 13.589029 5.150461 4.176791 2.748148 28 H 7.982543 9.286604 2.162921 2.815741 2.846614 29 H 8.411035 9.187421 2.152955 2.787025 3.514507 30 H 9.130681 9.867583 1.086631 2.143155 3.450805 31 H 8.759112 9.982714 1.087833 2.157824 2.747124 32 H 10.735279 11.604442 2.163099 1.085225 2.135455 33 H 11.100590 12.107966 2.140972 1.087649 2.110016 34 H 10.499613 12.047991 2.845899 2.198006 1.077582 35 H 11.530375 12.736746 3.920681 2.756956 2.090947 36 O 13.371701 15.020661 6.309491 5.125516 3.798640 37 O 11.282082 12.997061 5.642668 4.948881 3.656034 38 O 11.485445 13.373827 5.168134 4.460623 2.970856 39 H 12.297959 14.235577 5.887230 5.089582 3.626728 40 H 11.952800 13.719522 6.590270 5.850810 4.539459 26 27 28 29 30 26 C 0.000000 27 P 1.778012 0.000000 28 H 3.336712 4.493092 0.000000 29 H 3.953343 5.469722 1.741523 0.000000 30 H 4.513837 6.130064 3.048431 2.490856 0.000000 31 H 3.971486 5.264908 2.509340 3.047883 1.746197 32 H 2.638459 4.414689 3.115583 2.565221 2.508577 33 H 3.163768 4.710619 3.820965 3.732420 2.390861 34 H 2.073398 2.894636 3.163328 4.172162 3.792805 35 H 1.077602 2.437840 3.611476 3.801014 4.677698 36 O 2.776721 1.458050 5.866492 6.665981 7.209549 37 O 2.629913 1.590674 4.373440 5.423073 6.658781 38 O 2.678607 1.597541 4.604940 5.913833 6.194974 39 H 3.353944 2.127660 5.508718 6.779570 6.873029 40 H 3.449273 2.139432 5.293813 6.315156 7.600947 31 32 33 34 35 31 H 0.000000 32 H 3.055792 0.000000 33 H 2.497335 1.745379 0.000000 34 H 2.618221 3.075272 2.534539 0.000000 35 H 4.515127 2.434802 3.456189 3.040062 0.000000 36 O 6.463065 5.245641 5.468273 3.980287 3.139881 37 O 5.831336 5.050585 5.717558 3.887170 2.954799 38 O 4.946289 5.037573 4.873186 2.509058 3.651255 39 H 5.606387 5.687881 5.342698 3.091503 4.295417 40 H 6.772020 5.910367 6.581574 4.739380 3.679718 36 37 38 39 40 36 O 0.000000 37 O 2.547694 0.000000 38 O 2.535740 2.527482 0.000000 39 H 2.524251 3.203688 0.950769 0.000000 40 H 2.601702 0.951168 3.035613 3.512624 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.028328 -0.757478 0.097159 2 6 0 -6.104851 -1.853613 1.149322 3 8 0 -7.043006 0.188444 0.250153 4 7 0 -0.427205 1.325413 -0.145530 5 6 0 -1.385422 0.436135 -0.438506 6 6 0 -2.704549 0.593392 0.011990 7 7 0 -3.329267 1.557777 0.776754 8 6 0 -4.544952 1.158793 0.854766 9 7 0 -4.787352 -0.015816 0.184076 10 6 0 -3.593856 -0.385686 -0.360630 11 7 0 -3.322976 -1.462992 -1.094585 12 6 0 -2.060232 -1.497000 -1.453116 13 7 0 -1.092991 -0.630380 -1.177547 14 1 0 -6.055477 -1.194206 -0.893036 15 1 0 -7.034232 -2.407786 1.048129 16 1 0 -5.283875 -2.548856 1.026488 17 6 0 0.950416 1.204936 -0.579205 18 1 0 -0.699807 2.105708 0.408062 19 1 0 -5.333585 1.667700 1.365409 20 1 0 -1.762096 -2.337851 -2.053682 21 1 0 -6.062335 -1.421921 2.142969 22 1 0 -7.882188 -0.248400 0.290569 23 6 0 1.746225 2.414210 -0.097954 24 6 0 3.215421 2.389155 -0.543344 25 6 0 4.018862 1.298456 0.109494 26 6 0 4.694900 0.361331 -0.534880 27 15 0 5.692307 -0.876074 0.262198 28 1 0 1.376254 0.285448 -0.196531 29 1 0 0.986981 1.143393 -1.661215 30 1 0 1.285272 3.318813 -0.485233 31 1 0 1.696625 2.474801 0.987057 32 1 0 3.275768 2.301138 -1.623310 33 1 0 3.667048 3.342463 -0.278360 34 1 0 4.031331 1.306784 1.186972 35 1 0 4.698598 0.325364 -1.611875 36 8 0 7.121458 -0.889033 -0.026365 37 8 0 4.956133 -2.226268 -0.144332 38 8 0 5.395949 -0.700629 1.822175 39 1 0 6.205970 -0.584168 2.306184 40 1 0 5.557596 -2.961217 -0.197369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6590410 0.0745462 0.0706647 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.4298353843 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.43D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000335 0.000089 -0.000166 Ang= -0.04 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40015612 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331864 -0.000405408 -0.000004098 2 6 -0.000175399 -0.000037570 -0.000037872 3 8 -0.000356228 0.000265837 -0.000124837 4 7 -0.000288469 0.000024958 -0.000008486 5 6 0.001237558 0.000680796 -0.001386769 6 6 0.000501594 -0.000520063 0.000176765 7 7 -0.000353992 0.000622659 -0.000104677 8 6 0.000952292 -0.000721421 -0.000041921 9 7 -0.000600174 0.000111835 0.000583433 10 6 -0.000607517 0.000071539 0.000075187 11 7 -0.000335578 0.000898204 -0.000571186 12 6 0.000968082 -0.001058554 0.000013006 13 7 -0.001558341 -0.000140076 0.001063957 14 1 0.000052362 0.000074405 -0.000038984 15 1 0.000090319 -0.000031964 0.000049044 16 1 0.000023379 0.000061092 -0.000041435 17 6 -0.000262543 -0.000213002 0.000107278 18 1 -0.000007101 0.000079232 -0.000002981 19 1 -0.000143763 0.000073272 0.000015815 20 1 -0.000049695 0.000091067 0.000177615 21 1 -0.000013038 0.000010833 0.000071728 22 1 0.000309500 -0.000126113 0.000072092 23 6 0.000165226 0.000127923 -0.000130729 24 6 0.000031727 -0.000169651 0.000025758 25 6 0.000058255 0.000041730 0.000275768 26 6 -0.000486154 -0.000689969 -0.000168926 27 15 -0.000295308 0.000399842 0.000317134 28 1 0.000086613 0.000149742 0.000015950 29 1 0.000141867 0.000025942 -0.000115795 30 1 -0.000053018 -0.000074319 0.000106171 31 1 -0.000072797 0.000023331 0.000156773 32 1 -0.000026951 -0.000007714 -0.000117931 33 1 -0.000046578 0.000004077 -0.000149591 34 1 0.000149325 0.000025307 -0.000077946 35 1 0.000140825 0.000001519 0.000005030 36 8 -0.000348960 0.000348278 -0.000412853 37 8 0.000778184 -0.000370511 -0.000101667 38 8 -0.000307414 -0.000256099 0.000011603 39 1 0.000262144 0.000382696 0.000273695 40 1 0.000107904 0.000226319 0.000044880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558341 RMS 0.000392663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444555 RMS 0.000198124 Search for a local minimum. Step number 18 out of a maximum of 216 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 15 16 17 18 DE= -1.24D-05 DEPred=-1.06D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 3.6124D+00 1.7513D-01 Trust test= 1.16D+00 RLast= 5.84D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00215 0.00251 0.00266 0.00302 Eigenvalues --- 0.00446 0.01328 0.01334 0.01435 0.01537 Eigenvalues --- 0.01701 0.01769 0.01852 0.01967 0.02079 Eigenvalues --- 0.02219 0.02306 0.02448 0.02738 0.02853 Eigenvalues --- 0.03109 0.03301 0.03430 0.03691 0.04028 Eigenvalues --- 0.04529 0.04747 0.05122 0.05386 0.05468 Eigenvalues --- 0.05600 0.05644 0.05725 0.06445 0.07954 Eigenvalues --- 0.08363 0.08589 0.09221 0.09578 0.10692 Eigenvalues --- 0.12181 0.12526 0.12882 0.12971 0.14685 Eigenvalues --- 0.15202 0.15911 0.15995 0.16001 0.16003 Eigenvalues --- 0.16005 0.16046 0.16160 0.16278 0.16603 Eigenvalues --- 0.16713 0.18861 0.19638 0.20780 0.21070 Eigenvalues --- 0.21762 0.21925 0.21985 0.22114 0.22244 Eigenvalues --- 0.22666 0.23982 0.24223 0.24903 0.25032 Eigenvalues --- 0.25333 0.26208 0.27951 0.28151 0.28501 Eigenvalues --- 0.28962 0.32498 0.33553 0.33697 0.33743 Eigenvalues --- 0.33770 0.33793 0.33821 0.33829 0.33863 Eigenvalues --- 0.33912 0.34015 0.36216 0.38252 0.38464 Eigenvalues --- 0.38488 0.38502 0.40283 0.41100 0.41453 Eigenvalues --- 0.41712 0.43507 0.44277 0.44802 0.47829 Eigenvalues --- 0.48792 0.48991 0.49639 0.49748 0.52073 Eigenvalues --- 0.53726 0.58499 0.59978 0.61955 0.62800 Eigenvalues --- 0.68152 0.68310 0.70798 0.93000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.01058826D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.37843 -2.00000 0.58648 0.25257 -0.18899 RFO-DIIS coefs: -0.07125 0.04277 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01442669 RMS(Int)= 0.00016036 Iteration 2 RMS(Cart)= 0.00020105 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87488 -0.00002 -0.00003 0.00000 -0.00002 2.87486 R2 2.63733 -0.00013 0.00003 -0.00010 -0.00007 2.63726 R3 2.73693 0.00030 0.00017 -0.00003 0.00014 2.73707 R4 2.04576 0.00004 0.00000 0.00003 0.00003 2.04579 R5 2.05372 0.00010 0.00002 0.00002 0.00004 2.05377 R6 2.04619 0.00008 0.00001 0.00001 0.00002 2.04621 R7 2.04885 0.00007 0.00000 0.00004 0.00004 2.04889 R8 1.78945 0.00033 0.00007 0.00002 0.00010 1.78955 R9 2.53169 0.00028 -0.00001 0.00008 0.00007 2.53176 R10 2.73875 -0.00007 -0.00004 0.00007 0.00002 2.73878 R11 1.87991 -0.00003 -0.00000 0.00001 0.00001 1.87991 R12 2.65086 0.00052 0.00007 0.00021 0.00028 2.65114 R13 2.51351 -0.00144 -0.00006 -0.00029 -0.00035 2.51316 R14 2.60835 -0.00002 -0.00001 -0.00012 -0.00013 2.60822 R15 2.59678 -0.00050 -0.00001 -0.00020 -0.00022 2.59656 R16 2.42236 0.00067 0.00010 0.00006 0.00016 2.42252 R17 2.59677 -0.00045 -0.00006 -0.00001 -0.00007 2.59669 R18 2.01917 -0.00001 -0.00000 -0.00002 -0.00002 2.01915 R19 2.57582 0.00038 0.00010 -0.00006 0.00004 2.57586 R20 2.51600 0.00026 0.00001 0.00021 0.00022 2.51622 R21 2.48139 -0.00081 0.00004 -0.00042 -0.00038 2.48102 R22 2.50880 0.00060 -0.00012 0.00053 0.00041 2.50922 R23 2.03231 -0.00012 -0.00003 0.00003 -0.00001 2.03230 R24 2.88284 -0.00004 -0.00001 -0.00004 -0.00005 2.88279 R25 2.04688 0.00017 0.00006 0.00015 0.00021 2.04709 R26 2.04917 0.00012 0.00004 -0.00005 -0.00000 2.04917 R27 2.90154 -0.00000 -0.00004 -0.00029 -0.00033 2.90121 R28 2.05344 0.00008 -0.00002 0.00002 -0.00000 2.05343 R29 2.05571 0.00017 0.00007 0.00006 0.00013 2.05584 R30 2.84172 0.00015 0.00004 0.00013 0.00017 2.84189 R31 2.05078 0.00011 0.00005 0.00001 0.00005 2.05083 R32 2.05536 0.00003 -0.00000 0.00005 0.00005 2.05541 R33 2.50019 -0.00003 -0.00002 0.00003 0.00001 2.50020 R34 2.03634 -0.00008 -0.00002 -0.00003 -0.00005 2.03629 R35 3.35995 0.00076 -0.00001 -0.00146 -0.00147 3.35849 R36 2.03637 0.00001 -0.00001 0.00009 0.00008 2.03646 R37 2.75531 0.00062 0.00016 0.00010 0.00027 2.75558 R38 3.00594 0.00090 0.00025 0.00103 0.00128 3.00722 R39 3.01892 0.00030 -0.00004 -0.00020 -0.00023 3.01868 R40 1.79745 0.00022 -0.00002 -0.00002 -0.00004 1.79741 R41 1.79669 0.00023 0.00008 0.00000 0.00008 1.79678 A1 1.95623 0.00001 -0.00007 0.00011 0.00004 1.95627 A2 1.95041 -0.00008 0.00002 -0.00006 -0.00005 1.95036 A3 1.91842 0.00001 -0.00015 0.00018 0.00003 1.91846 A4 1.84346 0.00001 0.00034 -0.00045 -0.00011 1.84335 A5 1.93421 0.00002 -0.00015 0.00022 0.00007 1.93428 A6 1.85768 0.00002 0.00003 -0.00002 0.00001 1.85769 A7 1.92413 0.00005 0.00007 -0.00009 -0.00003 1.92410 A8 1.92414 -0.00002 -0.00002 0.00004 0.00001 1.92415 A9 1.92302 0.00002 -0.00004 0.00014 0.00009 1.92312 A10 1.88642 -0.00001 -0.00001 -0.00005 -0.00006 1.88637 A11 1.89853 -0.00003 -0.00000 -0.00003 -0.00003 1.89850 A12 1.90698 0.00000 0.00001 -0.00000 0.00001 1.90699 A13 1.91380 -0.00014 0.00011 -0.00015 -0.00004 1.91375 A14 2.16428 -0.00007 -0.00002 0.00002 -0.00000 2.16428 A15 2.03348 0.00009 -0.00002 0.00010 0.00007 2.03355 A16 2.08541 -0.00002 0.00003 -0.00014 -0.00012 2.08529 A17 2.12698 -0.00007 0.00004 -0.00018 -0.00014 2.12684 A18 2.09036 -0.00005 -0.00012 0.00024 0.00012 2.09048 A19 2.06585 0.00012 0.00008 -0.00006 0.00002 2.06587 A20 2.32112 0.00003 0.00011 -0.00017 -0.00006 2.32106 A21 2.02820 -0.00003 0.00001 -0.00006 -0.00005 2.02815 A22 1.93386 -0.00000 -0.00012 0.00023 0.00011 1.93397 A23 1.81882 -0.00001 0.00010 -0.00018 -0.00008 1.81874 A24 1.98630 -0.00013 -0.00004 0.00004 -0.00000 1.98629 A25 2.19052 -0.00010 -0.00004 -0.00004 -0.00008 2.19045 A26 2.10619 0.00023 0.00007 -0.00000 0.00007 2.10626 A27 2.23720 0.00009 0.00003 -0.00009 -0.00005 2.23714 A28 2.19852 -0.00006 -0.00002 0.00000 -0.00001 2.19851 A29 1.84683 -0.00002 -0.00005 -0.00000 -0.00005 1.84678 A30 1.83896 0.00017 0.00010 -0.00008 0.00002 1.83898 A31 2.20722 -0.00025 -0.00014 0.00011 -0.00003 2.20720 A32 2.23699 0.00008 0.00004 -0.00003 0.00000 2.23700 A33 1.94671 0.00019 0.00010 0.00002 0.00012 1.94683 A34 2.24855 -0.00012 0.00003 -0.00015 -0.00012 2.24843 A35 2.02563 0.00009 0.00004 0.00007 0.00011 2.02575 A36 2.00900 0.00003 -0.00008 0.00008 0.00001 2.00901 A37 2.06982 0.00008 -0.00008 0.00013 0.00006 2.06987 A38 1.91301 0.00002 0.00003 0.00003 0.00005 1.91306 A39 1.91618 0.00001 -0.00000 0.00007 0.00007 1.91625 A40 1.91277 -0.00003 -0.00002 -0.00015 -0.00017 1.91261 A41 1.93518 -0.00004 -0.00005 0.00001 -0.00003 1.93514 A42 1.92003 0.00008 0.00004 0.00028 0.00032 1.92035 A43 1.86616 -0.00004 -0.00001 -0.00025 -0.00026 1.86590 A44 1.97655 -0.00009 -0.00009 0.00004 -0.00006 1.97650 A45 1.90305 0.00002 -0.00003 0.00005 0.00002 1.90307 A46 1.91241 0.00005 0.00003 0.00005 0.00008 1.91250 A47 1.89242 0.00006 0.00010 0.00008 0.00018 1.89260 A48 1.91119 0.00002 0.00005 -0.00014 -0.00009 1.91110 A49 1.86478 -0.00006 -0.00005 -0.00009 -0.00014 1.86464 A50 1.97919 -0.00017 0.00002 0.00015 0.00017 1.97937 A51 1.92112 0.00010 0.00009 -0.00000 0.00009 1.92121 A52 1.88846 0.00008 0.00002 0.00017 0.00019 1.88865 A53 1.92143 0.00003 0.00001 -0.00014 -0.00013 1.92130 A54 1.88399 0.00005 -0.00006 -0.00004 -0.00009 1.88390 A55 1.86549 -0.00008 -0.00010 -0.00015 -0.00025 1.86524 A56 2.18377 -0.00012 -0.00006 -0.00034 -0.00041 2.18337 A57 2.02047 0.00018 0.00013 0.00042 0.00055 2.02102 A58 2.07894 -0.00005 -0.00006 -0.00008 -0.00015 2.07879 A59 2.16669 0.00008 0.00008 0.00067 0.00075 2.16744 A60 2.10849 0.00003 0.00006 -0.00042 -0.00036 2.10813 A61 2.00743 -0.00010 -0.00013 -0.00024 -0.00038 2.00705 A62 2.05704 -0.00006 0.00049 0.00235 0.00284 2.05988 A63 1.78907 -0.00014 -0.00004 0.00012 0.00007 1.78914 A64 1.83098 0.00015 -0.00042 -0.00263 -0.00305 1.82794 A65 1.97742 0.00012 -0.00050 -0.00259 -0.00309 1.97433 A66 1.95634 0.00005 0.00004 0.00070 0.00075 1.95709 A67 1.83064 -0.00014 0.00044 0.00202 0.00247 1.83310 A68 1.95785 -0.00002 -0.00017 -0.00078 -0.00095 1.95690 A69 1.93104 0.00041 0.00005 0.00109 0.00114 1.93218 D1 1.09785 0.00003 -0.00040 0.00037 -0.00003 1.09782 D2 -3.10398 0.00003 -0.00038 0.00028 -0.00011 -3.10409 D3 -0.99781 0.00003 -0.00041 0.00038 -0.00003 -0.99784 D4 -3.11984 -0.00001 -0.00000 -0.00017 -0.00017 -3.12001 D5 -1.03849 -0.00001 0.00001 -0.00027 -0.00025 -1.03874 D6 1.06769 -0.00001 -0.00002 -0.00016 -0.00018 1.06751 D7 -1.06134 -0.00002 -0.00005 -0.00012 -0.00017 -1.06151 D8 1.02001 -0.00002 -0.00004 -0.00021 -0.00025 1.01976 D9 3.12619 -0.00002 -0.00007 -0.00011 -0.00017 3.12601 D10 -0.91386 -0.00005 0.00054 0.00138 0.00192 -0.91194 D11 -3.04171 0.00003 0.00034 0.00169 0.00203 -3.03969 D12 1.23647 -0.00001 0.00019 0.00185 0.00204 1.23851 D13 -1.65051 0.00003 0.00070 0.00117 0.00187 -1.64865 D14 1.44714 0.00008 -0.00011 -0.00179 -0.00190 1.44524 D15 0.48109 -0.00000 0.00084 0.00097 0.00181 0.48290 D16 -2.70444 0.00005 0.00003 -0.00198 -0.00195 -2.70639 D17 2.53815 0.00004 0.00085 0.00099 0.00185 2.54000 D18 -0.64738 0.00009 0.00004 -0.00196 -0.00192 -0.64930 D19 3.13486 -0.00003 -0.00063 -0.00273 -0.00337 3.13149 D20 -0.00786 -0.00000 -0.00076 -0.00281 -0.00357 -0.01143 D21 -0.00156 -0.00001 0.00062 0.00289 0.00351 0.00194 D22 3.13891 0.00002 0.00049 0.00281 0.00330 -3.14097 D23 3.11278 0.00004 0.00030 0.00092 0.00122 3.11399 D24 -1.04075 0.00001 0.00026 0.00100 0.00126 -1.03949 D25 1.00404 -0.00005 0.00024 0.00065 0.00089 1.00493 D26 -0.03413 0.00001 -0.00099 -0.00486 -0.00585 -0.03998 D27 2.09553 -0.00001 -0.00103 -0.00478 -0.00581 2.08972 D28 -2.14286 -0.00008 -0.00105 -0.00513 -0.00618 -2.14904 D29 -0.00116 -0.00001 -0.00015 -0.00050 -0.00065 -0.00181 D30 3.13777 0.00004 -0.00013 -0.00057 -0.00071 3.13706 D31 3.14154 -0.00004 -0.00003 -0.00042 -0.00045 3.14109 D32 -0.00272 0.00001 -0.00001 -0.00049 -0.00050 -0.00322 D33 3.14092 0.00001 0.00011 0.00033 0.00044 3.14135 D34 -0.00176 0.00004 -0.00001 0.00025 0.00024 -0.00152 D35 3.14150 -0.00005 0.00013 0.00004 0.00017 -3.14152 D36 0.00247 -0.00009 0.00011 0.00011 0.00022 0.00269 D37 -3.13861 -0.00000 0.00009 0.00005 0.00014 -3.13847 D38 0.00765 -0.00000 0.00004 0.00024 0.00028 0.00793 D39 0.00090 0.00004 0.00010 -0.00001 0.00009 0.00099 D40 -3.13603 0.00003 0.00005 0.00019 0.00024 -3.13579 D41 -0.00504 0.00011 -0.00029 -0.00017 -0.00046 -0.00551 D42 -3.12661 0.00001 0.00000 -0.00001 -0.00002 -3.12663 D43 3.11039 -0.00005 -0.00032 -0.00231 -0.00263 3.10776 D44 0.00576 -0.00010 0.00036 0.00018 0.00054 0.00629 D45 -0.05015 0.00004 -0.00059 -0.00246 -0.00305 -0.05321 D46 3.12840 0.00000 0.00009 0.00002 0.00011 3.12851 D47 -3.10940 -0.00002 0.00040 0.00232 0.00272 -3.10667 D48 0.02742 -0.00001 0.00046 0.00212 0.00258 0.03000 D49 -0.00370 0.00003 -0.00026 -0.00009 -0.00035 -0.00405 D50 3.13312 0.00003 -0.00021 -0.00029 -0.00050 3.13263 D51 -0.00692 -0.00005 -0.00003 0.00025 0.00021 -0.00671 D52 3.14039 -0.00005 -0.00010 0.00049 0.00039 3.14078 D53 0.00165 0.00011 0.00001 -0.00056 -0.00056 0.00109 D54 -3.13771 -0.00015 0.00000 0.00046 0.00046 -3.13724 D55 0.00250 -0.00011 0.00002 0.00033 0.00034 0.00284 D56 -3.14131 0.00015 0.00002 -0.00068 -0.00067 3.14120 D57 -3.11636 -0.00001 0.00061 0.00122 0.00183 -3.11453 D58 -1.00785 0.00003 0.00066 0.00138 0.00204 -1.00581 D59 1.02749 -0.00000 0.00059 0.00133 0.00192 1.02942 D60 1.04857 -0.00001 0.00062 0.00110 0.00173 1.05029 D61 -3.12610 0.00003 0.00067 0.00126 0.00193 -3.12417 D62 -1.09076 -0.00000 0.00060 0.00122 0.00182 -1.08894 D63 -1.01203 0.00002 0.00064 0.00122 0.00186 -1.01017 D64 1.09649 0.00005 0.00068 0.00139 0.00207 1.09855 D65 3.13183 0.00002 0.00061 0.00134 0.00195 3.13378 D66 -1.18663 0.00000 0.00028 0.00436 0.00465 -1.18199 D67 0.97444 -0.00000 0.00038 0.00429 0.00467 0.97912 D68 3.00715 -0.00001 0.00033 0.00420 0.00453 3.01167 D69 2.98203 -0.00001 0.00032 0.00422 0.00453 2.98657 D70 -1.14008 -0.00002 0.00042 0.00415 0.00456 -1.13551 D71 0.89263 -0.00002 0.00036 0.00406 0.00441 0.89704 D72 0.95337 0.00002 0.00030 0.00435 0.00465 0.95802 D73 3.11445 0.00001 0.00040 0.00428 0.00468 3.11913 D74 -1.13603 0.00001 0.00034 0.00419 0.00453 -1.13150 D75 2.15383 0.00005 0.00217 0.01082 0.01298 2.16682 D76 -0.99257 0.00006 0.00223 0.01002 0.01225 -0.98032 D77 -0.00708 0.00001 0.00202 0.01081 0.01283 0.00576 D78 3.12970 0.00003 0.00208 0.01002 0.01210 -3.14138 D79 -2.03740 0.00007 0.00217 0.01109 0.01326 -2.02414 D80 1.09938 0.00008 0.00223 0.01030 0.01253 1.11191 D81 3.09479 0.00005 -0.00003 -0.00072 -0.00075 3.09404 D82 -0.00854 -0.00003 -0.00023 -0.00090 -0.00112 -0.00967 D83 -0.04184 0.00004 -0.00010 0.00010 0.00000 -0.04184 D84 3.13801 -0.00005 -0.00029 -0.00008 -0.00037 3.13764 D85 -2.05598 -0.00008 0.00044 0.00700 0.00744 -2.04854 D86 2.04322 -0.00009 0.00082 0.00876 0.00957 2.05280 D87 0.13465 0.00007 0.00049 0.00738 0.00787 0.14252 D88 1.04935 0.00000 0.00063 0.00716 0.00779 1.05714 D89 -1.13464 -0.00000 0.00100 0.00892 0.00992 -1.12471 D90 -3.04320 0.00015 0.00067 0.00755 0.00822 -3.03498 D91 2.62423 0.00002 -0.00195 -0.01265 -0.01460 2.60962 D92 0.38892 0.00012 -0.00222 -0.01408 -0.01630 0.37261 D93 -1.75013 0.00008 -0.00228 -0.01480 -0.01708 -1.76720 D94 -2.19729 -0.00032 -0.00859 -0.03703 -0.04562 -2.24291 D95 0.05499 -0.00025 -0.00825 -0.03552 -0.04376 0.01123 D96 2.20763 -0.00016 -0.00855 -0.03694 -0.04549 2.16214 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.105904 0.001800 NO RMS Displacement 0.014455 0.001200 NO Predicted change in Energy=-1.466496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723162 -4.140260 1.998815 2 6 0 7.625782 -3.352653 2.936541 3 8 0 6.275584 -5.329051 2.576819 4 7 0 2.539178 -0.476334 -0.201226 5 6 0 3.773159 -0.996883 -0.165817 6 6 0 4.130009 -1.994231 0.754044 7 7 0 3.434619 -2.646149 1.752252 8 6 0 4.291878 -3.455299 2.256003 9 7 0 5.527056 -3.398602 1.656585 10 6 0 5.424798 -2.448812 0.684245 11 7 0 6.365922 -2.030529 -0.159727 12 6 0 5.911409 -1.098990 -0.965550 13 7 0 4.696057 -0.567115 -1.021514 14 1 0 7.239456 -4.335597 1.067541 15 1 0 8.524366 -3.921783 3.159669 16 1 0 7.924660 -2.420453 2.473778 17 6 0 2.123886 0.562609 -1.122420 18 1 0 1.887685 -0.832704 0.460740 19 1 0 4.103941 -4.140911 3.053673 20 1 0 6.612788 -0.710998 -1.682570 21 1 0 7.107228 -3.141006 3.864902 22 1 0 7.014762 -5.821428 2.905408 23 6 0 0.647965 0.880572 -0.903952 24 6 0 0.109359 1.948663 -1.866289 25 6 0 0.691862 3.314728 -1.629308 26 6 0 1.315169 4.044398 -2.540092 27 15 0 1.933800 5.685488 -2.252548 28 1 0 2.734418 1.445821 -0.978667 29 1 0 2.285218 0.230198 -2.141901 30 1 0 0.066189 -0.027386 -1.037794 31 1 0 0.493141 1.205540 0.122671 32 1 0 0.279585 1.644115 -2.893932 33 1 0 -0.967815 2.015741 -1.731257 34 1 0 0.574253 3.708272 -0.633107 35 1 0 1.451049 3.675871 -3.543609 36 8 0 1.367706 6.777928 -3.035127 37 8 0 3.499941 5.506652 -2.470758 38 8 0 1.758141 5.916419 -0.681701 39 1 0 1.299894 6.731833 -0.510950 40 1 0 3.907740 6.298328 -2.804867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521308 0.000000 3 O 1.395578 2.420451 0.000000 4 N 5.980825 6.632672 6.725112 0.000000 5 C 4.823792 5.478776 5.705424 1.339752 0.000000 6 C 3.588780 4.339244 4.364290 2.397352 1.402922 7 N 3.620453 4.412204 3.993615 3.053848 2.552191 8 C 2.538988 3.404201 2.747537 4.240774 3.489712 9 N 1.448395 2.458668 2.265780 4.573678 3.487916 10 C 2.504964 3.276294 3.549853 3.605763 2.357671 11 N 3.039390 3.594737 4.286851 4.130522 2.791215 12 C 4.323856 4.821243 5.529414 3.513379 2.285194 13 N 5.098913 5.657624 6.174054 2.309380 1.329909 14 H 1.082584 2.146762 2.047906 6.212591 4.968238 15 H 2.153984 1.086806 2.716088 7.680443 6.495218 16 H 2.151028 1.082809 3.345147 6.319704 5.121423 17 C 7.280964 7.878788 8.101397 1.449299 2.463170 18 H 6.057016 6.738359 6.629373 0.994808 1.993625 19 H 2.823658 3.610878 2.520933 5.145093 4.512144 20 H 5.032357 5.416704 6.291463 4.340938 3.231990 21 H 2.151347 1.084227 2.671765 6.670903 5.653315 22 H 1.932166 2.543455 0.946990 7.632304 6.573937 23 C 8.398979 9.019951 9.074430 2.431400 3.719748 24 C 9.785520 10.376307 10.522769 3.815372 4.999128 25 C 10.252644 10.648014 11.116851 4.452431 5.497835 26 C 10.809103 11.159468 11.774975 5.235027 6.090436 27 P 11.728487 11.874902 12.786475 6.522457 7.238216 28 H 7.481964 7.891746 8.430909 2.082597 2.776060 29 H 7.479424 8.194451 8.312316 2.080842 2.761269 30 H 8.393570 9.165162 8.929147 2.648976 3.929618 31 H 8.420847 8.920177 9.064236 2.668309 3.961365 32 H 9.945735 10.626792 10.700755 4.105207 5.159703 33 H 10.533799 11.156070 11.179102 4.566227 5.831238 34 H 10.311913 10.598260 11.157150 4.643100 5.708752 35 H 10.936432 11.380678 11.909005 5.440253 6.215811 36 O 13.161623 13.321149 14.218303 7.875764 8.629417 37 O 11.109868 11.169097 12.271703 6.470700 6.905315 38 O 11.531410 11.551476 12.549336 6.458186 7.219431 39 H 12.406175 12.393503 13.407339 7.320480 8.122144 40 H 11.830727 11.829161 13.029396 7.385658 7.759047 6 7 8 9 10 6 C 0.000000 7 N 1.380211 0.000000 8 C 2.101618 1.281944 0.000000 9 N 2.176828 2.225676 1.374112 0.000000 10 C 1.374043 2.267244 2.183334 1.363086 0.000000 11 N 2.415699 3.553476 3.488177 2.423697 1.331527 12 C 2.632840 3.989316 4.307375 3.508779 2.186465 13 N 2.347270 3.688819 4.387150 3.984983 2.642245 14 H 3.904988 4.218987 3.297815 2.038932 2.645724 15 H 5.367761 5.432641 4.352950 3.393648 4.231393 16 H 4.187903 4.553242 3.783575 2.715342 3.074499 17 C 3.752743 4.503098 5.679570 5.915710 4.819617 18 H 2.542280 2.711012 3.985111 4.610737 3.895244 19 H 3.145983 2.091889 1.068486 2.127942 3.197195 20 H 3.707825 5.063948 5.331995 4.421762 3.167511 21 H 4.456048 4.265704 3.257841 2.727629 3.664189 22 H 5.253342 4.922356 3.665296 3.105304 4.340057 23 C 4.810206 5.220979 6.485614 6.976619 6.035338 24 C 6.211134 6.727815 7.980574 8.387808 7.355059 25 C 6.759162 7.381715 8.595872 8.901966 7.808431 26 C 7.432342 8.226768 9.386627 9.526297 8.333497 27 P 8.534695 9.365204 10.461431 10.522048 9.326234 28 H 4.096818 4.969146 6.075339 6.181570 5.017129 29 H 4.091190 4.975834 6.078744 6.173022 5.002115 30 H 4.857344 5.097901 6.360513 6.960305 6.127268 31 H 4.885077 5.113055 6.380041 6.992232 6.163675 32 H 6.432033 7.067363 8.283981 8.583248 7.485226 33 H 6.945819 7.297224 8.572916 9.109113 8.162866 34 H 6.861933 7.365480 8.572306 8.959944 7.948137 35 H 7.602414 8.482254 9.620779 9.680083 8.436656 36 O 9.946804 10.770532 11.885528 11.952996 10.743670 37 O 8.188992 9.181843 10.162972 10.022360 8.772031 38 O 8.382453 9.058271 10.142930 10.317069 9.235111 39 H 9.260344 9.880571 10.972040 11.188960 10.135461 40 H 9.026727 10.049619 10.995145 10.796165 9.538753 11 12 13 14 15 11 N 0.000000 12 C 1.312897 0.000000 13 N 2.381745 1.327820 0.000000 14 H 2.753649 4.046330 5.003447 0.000000 15 H 4.387950 5.640313 6.587263 2.489826 0.000000 16 H 3.084972 4.198621 5.106447 2.472809 1.756156 17 C 5.064189 4.138943 2.811142 7.413326 8.911352 18 H 4.677004 4.277332 3.186623 6.424944 7.802061 19 H 4.460517 5.354846 5.452501 3.716730 4.427122 20 H 2.030063 1.075447 2.032623 4.592770 6.116416 21 H 4.240322 5.378948 6.026253 3.044628 1.765006 22 H 4.918024 6.205089 6.957364 2.374013 2.439714 23 C 6.459367 5.623727 4.300775 8.633826 10.080343 24 C 7.608607 6.615384 5.299111 9.946736 11.425179 25 C 7.932617 6.867690 5.609964 10.424560 11.689718 26 C 8.251121 7.075242 5.916294 10.878258 12.162230 27 P 9.141145 7.969120 6.945542 11.815037 12.846295 28 H 5.093476 4.070566 2.811009 7.609673 8.914061 29 H 5.068733 4.037302 2.775450 7.462672 9.180009 30 H 6.668600 5.943076 4.661249 8.628376 10.213999 31 H 6.711293 5.987714 4.702761 8.781215 10.000668 32 H 7.617243 6.554443 5.282112 9.994499 11.644814 33 H 8.522072 7.590229 6.265327 10.748584 12.217890 34 H 8.167090 7.190655 5.951391 10.583995 11.653633 35 H 8.256491 7.024280 5.907112 10.906511 12.356783 36 O 10.528011 9.325998 8.311571 13.221943 14.285555 37 O 8.388314 7.191338 6.357802 11.107358 12.076503 38 O 9.200983 8.157584 7.126222 11.756211 12.543051 39 H 10.127537 9.099150 8.066551 12.659306 13.385289 40 H 9.077956 7.881503 7.136953 11.797298 12.701952 16 17 18 19 20 16 H 0.000000 17 C 7.448508 0.000000 18 H 6.558836 2.123461 0.000000 19 H 4.230148 6.594200 4.751770 0.000000 20 H 4.681716 4.699583 5.189912 6.363224 0.000000 21 H 1.767093 7.963908 6.645314 3.267665 6.076500 22 H 3.546949 8.994443 7.559807 3.364372 6.879507 23 C 8.675029 1.525507 2.516865 7.267865 6.222416 24 C 9.950090 2.555935 4.038999 8.788949 7.028665 25 C 10.101534 3.143531 4.795779 9.442412 7.160075 26 C 10.517536 3.845344 5.754902 10.298871 7.170349 27 P 11.132602 5.249496 7.060516 11.376450 7.945617 28 H 7.335262 1.083271 2.824982 7.024737 4.493229 29 H 7.754596 1.084374 2.839284 7.029106 4.452494 30 H 8.933839 2.142282 2.492387 7.068566 6.613699 31 H 8.596685 2.150103 2.492686 7.086126 6.661988 32 H 10.187256 2.776572 4.469278 9.135985 6.864650 33 H 10.790656 3.469998 4.590466 9.301754 8.056241 34 H 10.061932 3.540619 4.852017 9.362730 7.556138 35 H 10.736934 4.000908 6.045884 10.567121 7.025072 36 O 12.567891 6.546789 8.391257 12.797715 9.242527 37 O 10.337580 5.306138 7.168018 11.133716 6.997873 38 O 10.839116 5.384356 6.846358 10.982062 8.275989 39 H 11.685909 6.253974 7.649308 11.780738 9.219288 40 H 10.955222 6.237887 8.099163 11.972414 7.596544 21 22 23 24 25 21 H 0.000000 22 H 2.848480 0.000000 23 C 8.979818 9.998207 0.000000 24 C 10.378894 11.438007 1.535255 0.000000 25 C 10.631075 12.000503 2.540312 1.503863 0.000000 26 C 11.233963 12.628276 3.623798 2.509998 1.323048 27 P 11.920341 13.595212 5.153572 4.176319 2.747970 28 H 7.976252 9.285488 2.162955 2.816320 2.843973 29 H 8.408239 9.190544 2.153161 2.786296 3.509396 30 H 9.127282 9.869267 1.086629 2.143137 3.451244 31 H 8.754593 9.982657 1.087902 2.157657 2.749109 32 H 10.732936 11.607294 2.163035 1.085253 2.135461 33 H 11.095735 12.109559 2.140978 1.087675 2.110045 34 H 10.479716 12.033969 2.841598 2.198429 1.077556 35 H 11.547649 12.757093 3.927649 2.756225 2.090774 36 O 13.376762 15.030734 6.311794 5.125565 3.798269 37 O 11.310840 13.022386 5.655906 4.951840 3.660311 38 O 11.459550 13.352021 5.161555 4.456997 2.967104 39 H 12.261573 14.209701 5.900570 5.112049 3.646510 40 H 11.992646 13.753157 6.602401 5.850489 4.541551 26 27 28 29 30 26 C 0.000000 27 P 1.777235 0.000000 28 H 3.347375 4.498726 0.000000 29 H 3.955714 5.467717 1.741446 0.000000 30 H 4.516223 6.131927 3.048488 2.491885 0.000000 31 H 3.978084 5.271347 2.508785 3.048134 1.746160 32 H 2.637990 4.413671 3.119898 2.566568 2.506930 33 H 3.159379 4.707245 3.820697 3.733499 2.392577 34 H 2.073290 2.894882 3.147127 4.159430 3.791707 35 H 1.077646 2.436893 3.633055 3.812255 4.680924 36 O 2.778490 1.458190 5.876078 6.671765 7.210796 37 O 2.629872 1.591350 4.393485 5.424451 6.668554 38 O 2.674753 1.597419 4.585581 5.894329 6.190180 39 H 3.367486 2.128342 5.497140 6.775111 6.891055 40 H 3.445539 2.139409 5.315875 6.316194 7.608858 31 32 33 34 35 31 H 0.000000 32 H 3.055789 0.000000 33 H 2.495570 1.745258 0.000000 34 H 2.615616 3.075533 2.539404 0.000000 35 H 4.523464 2.433606 3.448413 3.039875 0.000000 36 O 6.464369 5.249760 5.461974 3.977695 3.144560 37 O 5.853741 5.046678 5.717881 3.894969 2.949700 38 O 4.943645 5.033157 4.873161 2.505966 3.647585 39 H 5.620698 5.710036 5.373377 3.111817 4.307989 40 H 6.794591 5.901961 6.577555 4.747323 3.668563 36 37 38 39 40 36 O 0.000000 37 O 2.545797 0.000000 38 O 2.536385 2.530317 0.000000 39 H 2.525508 3.190944 0.950814 0.000000 40 H 2.595152 0.951147 3.045401 3.500121 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.029621 -0.759353 0.097677 2 6 0 -6.103726 -1.852188 1.153421 3 8 0 -7.045497 0.185592 0.248380 4 7 0 -0.429749 1.326652 -0.147848 5 6 0 -1.387166 0.435863 -0.439021 6 6 0 -2.706889 0.593828 0.009942 7 7 0 -3.332493 1.559871 0.771758 8 6 0 -4.548156 1.160552 0.849799 9 7 0 -4.789652 -0.015500 0.181394 10 6 0 -3.595453 -0.386342 -0.361161 11 7 0 -3.323410 -1.465531 -1.092124 12 6 0 -2.060403 -1.500365 -1.448915 13 7 0 -1.093634 -0.632467 -1.174662 14 1 0 -6.056777 -1.199295 -0.891111 15 1 0 -7.032424 -2.408002 1.054750 16 1 0 -5.281901 -2.546713 1.032119 17 6 0 0.949227 1.203693 -0.576535 18 1 0 -0.702587 2.106873 0.405739 19 1 0 -5.337346 1.670456 1.358562 20 1 0 -1.761445 -2.342437 -2.047350 21 1 0 -6.061021 -1.417318 2.145698 22 1 0 -7.883904 -0.252483 0.292566 23 6 0 1.744096 2.414590 -0.097907 24 6 0 3.213899 2.388082 -0.540606 25 6 0 4.014963 1.295604 0.112382 26 6 0 4.702164 0.366920 -0.532410 27 15 0 5.697152 -0.872053 0.263522 28 1 0 1.373487 0.285553 -0.188595 29 1 0 0.989068 1.137202 -1.658136 30 1 0 1.283664 3.317891 -0.488820 31 1 0 1.692704 2.478805 0.986882 32 1 0 3.276194 2.301211 -1.620582 33 1 0 3.666462 3.340501 -0.273923 34 1 0 4.016341 1.295197 1.189937 35 1 0 4.716667 0.339744 -1.609616 36 8 0 7.131140 -0.873132 -0.001042 37 8 0 4.979984 -2.223567 -0.174056 38 8 0 5.372394 -0.715850 1.819761 39 1 0 6.174479 -0.638384 2.324444 40 1 0 5.591851 -2.948848 -0.239371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6595997 0.0744863 0.0706088 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1875.2421334175 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000584 0.000145 -0.000191 Ang= -0.07 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40018315 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262059 -0.000390493 -0.000043238 2 6 -0.000145423 -0.000032650 -0.000024954 3 8 -0.000294149 0.000213697 -0.000097388 4 7 -0.000280699 0.000050262 -0.000007362 5 6 0.001174816 0.000612116 -0.001278674 6 6 0.000424872 -0.000454352 0.000077866 7 7 -0.000287336 0.000572824 -0.000040315 8 6 0.000874519 -0.000717224 -0.000092819 9 7 -0.000541739 0.000175170 0.000625160 10 6 -0.000520646 0.000062376 0.000050489 11 7 -0.000290201 0.000819236 -0.000426507 12 6 0.000739513 -0.001032720 -0.000126538 13 7 -0.001367674 -0.000117717 0.000994311 14 1 0.000044781 0.000073460 -0.000025592 15 1 0.000080726 -0.000024637 0.000045784 16 1 0.000018596 0.000053957 -0.000036066 17 6 -0.000175136 -0.000203756 0.000109849 18 1 0.000002685 0.000067229 -0.000003597 19 1 -0.000134988 0.000071324 0.000027483 20 1 -0.000044647 0.000131432 0.000207264 21 1 -0.000012524 0.000005481 0.000055747 22 1 0.000258196 -0.000103744 0.000051098 23 6 0.000157985 0.000101724 -0.000099184 24 6 0.000058148 -0.000127111 0.000004060 25 6 0.000017189 0.000054492 0.000282182 26 6 -0.000592273 -0.000995393 -0.000332038 27 15 -0.000013537 0.000671740 0.000472027 28 1 0.000058399 0.000131388 0.000004825 29 1 0.000113921 0.000021382 -0.000090652 30 1 -0.000059281 -0.000064126 0.000093465 31 1 -0.000047225 0.000018395 0.000120058 32 1 -0.000031678 0.000010474 -0.000104327 33 1 -0.000043970 0.000009751 -0.000108297 34 1 0.000078683 0.000023807 -0.000082633 35 1 0.000154777 0.000020918 0.000027305 36 8 -0.000338404 0.000300699 -0.000328787 37 8 0.000648379 -0.000358114 -0.000117815 38 8 -0.000193724 -0.000122854 -0.000018259 39 1 0.000156944 0.000261787 0.000215579 40 1 0.000090067 0.000209771 0.000020488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367674 RMS 0.000367411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352408 RMS 0.000184594 Search for a local minimum. Step number 19 out of a maximum of 216 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 15 16 17 18 19 DE= -2.70D-05 DEPred=-1.47D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 3.6124D+00 2.8024D-01 Trust test= 1.84D+00 RLast= 9.34D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00211 0.00247 0.00273 0.00302 Eigenvalues --- 0.00357 0.01325 0.01334 0.01447 0.01537 Eigenvalues --- 0.01701 0.01756 0.01852 0.01968 0.02080 Eigenvalues --- 0.02219 0.02307 0.02448 0.02740 0.02863 Eigenvalues --- 0.03116 0.03276 0.03430 0.03599 0.04026 Eigenvalues --- 0.04526 0.04743 0.05120 0.05385 0.05465 Eigenvalues --- 0.05599 0.05644 0.05697 0.06452 0.08174 Eigenvalues --- 0.08365 0.08588 0.09211 0.09614 0.10602 Eigenvalues --- 0.12173 0.12499 0.12764 0.12952 0.14695 Eigenvalues --- 0.15164 0.15901 0.15994 0.16000 0.16003 Eigenvalues --- 0.16007 0.16051 0.16157 0.16256 0.16410 Eigenvalues --- 0.16660 0.18871 0.19762 0.20742 0.21047 Eigenvalues --- 0.21761 0.21936 0.21989 0.22121 0.22228 Eigenvalues --- 0.22604 0.23980 0.24016 0.24911 0.25003 Eigenvalues --- 0.25338 0.26213 0.28007 0.28151 0.28485 Eigenvalues --- 0.28976 0.32494 0.33485 0.33691 0.33743 Eigenvalues --- 0.33770 0.33794 0.33822 0.33825 0.33866 Eigenvalues --- 0.33910 0.33990 0.35495 0.38252 0.38464 Eigenvalues --- 0.38488 0.38502 0.40273 0.41124 0.41428 Eigenvalues --- 0.41564 0.43420 0.44274 0.44983 0.47844 Eigenvalues --- 0.48842 0.49166 0.49636 0.49794 0.52134 Eigenvalues --- 0.53363 0.58833 0.59990 0.61615 0.62493 Eigenvalues --- 0.67880 0.68222 0.71112 0.80173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.75467484D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14248 -0.84599 -0.29649 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01790717 RMS(Int)= 0.00027271 Iteration 2 RMS(Cart)= 0.00033056 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87486 -0.00001 -0.00003 -0.00002 -0.00005 2.87481 R2 2.63726 -0.00010 -0.00007 -0.00015 -0.00021 2.63705 R3 2.73707 0.00026 0.00007 0.00033 0.00040 2.73747 R4 2.04579 0.00003 0.00003 -0.00001 0.00003 2.04581 R5 2.05377 0.00009 0.00002 0.00010 0.00012 2.05389 R6 2.04621 0.00007 0.00000 0.00007 0.00007 2.04629 R7 2.04889 0.00005 0.00004 0.00004 0.00008 2.04898 R8 1.78955 0.00027 0.00006 0.00017 0.00023 1.78978 R9 2.53176 0.00025 0.00002 0.00031 0.00033 2.53210 R10 2.73878 -0.00008 0.00007 -0.00013 -0.00006 2.73872 R11 1.87991 -0.00003 0.00002 -0.00004 -0.00003 1.87989 R12 2.65114 0.00046 0.00017 0.00085 0.00101 2.65215 R13 2.51316 -0.00135 -0.00009 -0.00148 -0.00158 2.51159 R14 2.60822 0.00001 -0.00013 -0.00009 -0.00022 2.60800 R15 2.59656 -0.00046 -0.00012 -0.00069 -0.00082 2.59575 R16 2.42252 0.00061 0.00007 0.00058 0.00064 2.42317 R17 2.59669 -0.00044 0.00007 -0.00075 -0.00067 2.59602 R18 2.01915 -0.00000 -0.00002 0.00002 -0.00001 2.01914 R19 2.57586 0.00037 -0.00002 0.00038 0.00036 2.57622 R20 2.51622 0.00020 0.00017 0.00043 0.00060 2.51682 R21 2.48102 -0.00068 -0.00026 -0.00087 -0.00113 2.47988 R22 2.50922 0.00047 0.00032 0.00082 0.00114 2.51036 R23 2.03230 -0.00012 0.00003 -0.00014 -0.00011 2.03219 R24 2.88279 -0.00003 -0.00005 -0.00007 -0.00012 2.88267 R25 2.04709 0.00014 0.00022 0.00017 0.00039 2.04748 R26 2.04917 0.00010 -0.00004 0.00007 0.00003 2.04920 R27 2.90121 0.00002 -0.00042 0.00010 -0.00032 2.90089 R28 2.05343 0.00007 -0.00003 0.00010 0.00007 2.05350 R29 2.05584 0.00013 0.00012 0.00010 0.00023 2.05606 R30 2.84189 0.00009 0.00020 0.00012 0.00032 2.84221 R31 2.05083 0.00009 0.00004 0.00007 0.00011 2.05095 R32 2.05541 0.00003 0.00006 0.00004 0.00010 2.05551 R33 2.50020 -0.00001 0.00002 -0.00002 -0.00000 2.50019 R34 2.03629 -0.00008 -0.00005 -0.00010 -0.00014 2.03614 R35 3.35849 0.00105 -0.00229 0.00177 -0.00052 3.35797 R36 2.03646 -0.00001 0.00011 -0.00006 0.00005 2.03651 R37 2.75558 0.00053 0.00029 0.00019 0.00048 2.75606 R38 3.00722 0.00076 0.00147 0.00074 0.00221 3.00943 R39 3.01868 0.00022 -0.00035 0.00002 -0.00034 3.01835 R40 1.79741 0.00021 -0.00010 0.00017 0.00007 1.79748 R41 1.79678 0.00019 0.00007 0.00006 0.00013 1.79690 A1 1.95627 0.00001 0.00003 0.00005 0.00009 1.95636 A2 1.95036 -0.00007 0.00003 -0.00034 -0.00032 1.95004 A3 1.91846 0.00001 0.00002 0.00014 0.00017 1.91862 A4 1.84335 0.00002 -0.00016 0.00002 -0.00013 1.84322 A5 1.93428 0.00002 0.00002 0.00029 0.00030 1.93458 A6 1.85769 0.00002 0.00006 -0.00018 -0.00013 1.85756 A7 1.92410 0.00005 -0.00009 0.00019 0.00010 1.92420 A8 1.92415 -0.00002 0.00003 -0.00007 -0.00004 1.92411 A9 1.92312 0.00001 0.00012 0.00001 0.00013 1.92325 A10 1.88637 -0.00001 -0.00006 -0.00003 -0.00009 1.88628 A11 1.89850 -0.00003 -0.00001 -0.00009 -0.00010 1.89840 A12 1.90699 0.00000 0.00001 -0.00001 -0.00000 1.90699 A13 1.91375 -0.00012 -0.00000 -0.00024 -0.00024 1.91351 A14 2.16428 -0.00007 0.00005 -0.00021 -0.00018 2.16410 A15 2.03355 0.00007 0.00004 0.00018 0.00020 2.03375 A16 2.08529 -0.00000 -0.00016 0.00003 -0.00015 2.08514 A17 2.12684 -0.00007 -0.00006 -0.00051 -0.00056 2.12627 A18 2.09048 -0.00006 0.00009 0.00028 0.00036 2.09084 A19 2.06587 0.00013 -0.00003 0.00023 0.00020 2.06607 A20 2.32106 0.00005 -0.00008 0.00018 0.00010 2.32117 A21 2.02815 -0.00002 -0.00001 -0.00008 -0.00008 2.02807 A22 1.93397 -0.00003 0.00009 -0.00011 -0.00002 1.93395 A23 1.81874 0.00001 -0.00003 0.00010 0.00007 1.81881 A24 1.98629 -0.00013 -0.00003 -0.00021 -0.00023 1.98606 A25 2.19045 -0.00009 0.00009 -0.00050 -0.00042 2.19003 A26 2.10626 0.00022 -0.00007 0.00073 0.00065 2.10692 A27 2.23714 0.00008 -0.00013 0.00017 0.00004 2.23718 A28 2.19851 -0.00006 0.00002 -0.00010 -0.00009 2.19842 A29 1.84678 -0.00001 -0.00005 0.00004 -0.00001 1.84677 A30 1.83898 0.00016 0.00002 0.00018 0.00019 1.83917 A31 2.20720 -0.00025 0.00001 -0.00032 -0.00032 2.20688 A32 2.23700 0.00009 -0.00002 0.00015 0.00013 2.23713 A33 1.94683 0.00017 0.00007 0.00039 0.00046 1.94729 A34 2.24843 -0.00009 -0.00008 -0.00023 -0.00031 2.24812 A35 2.02575 0.00008 0.00005 0.00044 0.00048 2.02623 A36 2.00901 0.00000 0.00003 -0.00020 -0.00017 2.00884 A37 2.06987 0.00005 0.00004 0.00002 0.00006 2.06993 A38 1.91306 0.00001 0.00005 0.00017 0.00022 1.91328 A39 1.91625 0.00002 0.00012 0.00026 0.00038 1.91663 A40 1.91261 -0.00003 -0.00026 -0.00013 -0.00040 1.91221 A41 1.93514 -0.00003 0.00001 -0.00017 -0.00016 1.93498 A42 1.92035 0.00006 0.00032 0.00013 0.00046 1.92080 A43 1.86590 -0.00003 -0.00026 -0.00027 -0.00053 1.86538 A44 1.97650 -0.00007 -0.00005 -0.00002 -0.00006 1.97643 A45 1.90307 0.00002 -0.00003 0.00008 0.00005 1.90312 A46 1.91250 0.00004 0.00009 0.00001 0.00010 1.91260 A47 1.89260 0.00005 0.00019 0.00025 0.00044 1.89304 A48 1.91110 0.00001 -0.00011 -0.00005 -0.00015 1.91095 A49 1.86464 -0.00005 -0.00010 -0.00029 -0.00039 1.86425 A50 1.97937 -0.00015 0.00033 -0.00031 0.00002 1.97939 A51 1.92121 0.00009 0.00003 0.00026 0.00029 1.92151 A52 1.88865 0.00008 0.00017 0.00025 0.00042 1.88907 A53 1.92130 0.00003 -0.00016 -0.00004 -0.00020 1.92110 A54 1.88390 0.00003 -0.00014 0.00009 -0.00005 1.88385 A55 1.86524 -0.00007 -0.00026 -0.00025 -0.00051 1.86472 A56 2.18337 -0.00010 -0.00047 -0.00015 -0.00062 2.18275 A57 2.02102 0.00013 0.00062 0.00026 0.00088 2.02190 A58 2.07879 -0.00003 -0.00015 -0.00011 -0.00027 2.07852 A59 2.16744 0.00000 0.00100 -0.00021 0.00078 2.16822 A60 2.10813 0.00008 -0.00063 0.00066 0.00004 2.10817 A61 2.00705 -0.00008 -0.00037 -0.00039 -0.00076 2.00629 A62 2.05988 -0.00010 0.00381 -0.00018 0.00363 2.06352 A63 1.78914 -0.00013 0.00023 -0.00049 -0.00025 1.78889 A64 1.82794 0.00017 -0.00409 0.00019 -0.00389 1.82404 A65 1.97433 0.00013 -0.00422 0.00025 -0.00397 1.97036 A66 1.95709 0.00001 0.00090 0.00030 0.00121 1.95830 A67 1.83310 -0.00007 0.00338 -0.00013 0.00325 1.83636 A68 1.95690 -0.00003 -0.00125 -0.00023 -0.00148 1.95542 A69 1.93218 0.00032 0.00122 0.00092 0.00214 1.93432 D1 1.09782 0.00002 -0.00005 0.00019 0.00015 1.09797 D2 -3.10409 0.00002 -0.00016 0.00023 0.00007 -3.10402 D3 -0.99784 0.00002 -0.00005 0.00018 0.00013 -0.99771 D4 -3.12001 -0.00000 -0.00021 0.00003 -0.00018 -3.12019 D5 -1.03874 -0.00000 -0.00032 0.00007 -0.00025 -1.03900 D6 1.06751 -0.00000 -0.00021 0.00002 -0.00020 1.06731 D7 -1.06151 -0.00002 -0.00011 -0.00032 -0.00043 -1.06194 D8 1.01976 -0.00002 -0.00022 -0.00028 -0.00050 1.01926 D9 3.12601 -0.00002 -0.00011 -0.00033 -0.00045 3.12557 D10 -0.91194 -0.00005 0.00273 -0.00125 0.00148 -0.91045 D11 -3.03969 0.00002 0.00279 -0.00087 0.00191 -3.03778 D12 1.23851 -0.00001 0.00280 -0.00081 0.00199 1.24049 D13 -1.64865 0.00001 0.00198 0.00095 0.00293 -1.64572 D14 1.44524 0.00009 -0.00355 0.00444 0.00089 1.44614 D15 0.48290 -0.00001 0.00193 0.00083 0.00276 0.48567 D16 -2.70639 0.00006 -0.00360 0.00433 0.00073 -2.70566 D17 2.54000 0.00003 0.00190 0.00109 0.00299 2.54298 D18 -0.64930 0.00010 -0.00363 0.00458 0.00095 -0.64835 D19 3.13149 -0.00003 -0.00433 -0.00032 -0.00466 3.12683 D20 -0.01143 -0.00000 -0.00470 -0.00027 -0.00497 -0.01639 D21 0.00194 -0.00001 0.00467 0.00001 0.00468 0.00662 D22 -3.14097 0.00001 0.00430 0.00007 0.00437 -3.13661 D23 3.11399 0.00002 0.00160 -0.00116 0.00044 3.11443 D24 -1.03949 -0.00000 0.00173 -0.00110 0.00063 -1.03886 D25 1.00493 -0.00005 0.00134 -0.00135 -0.00002 1.00492 D26 -0.03998 0.00000 -0.00765 -0.00151 -0.00915 -0.04913 D27 2.08972 -0.00002 -0.00752 -0.00144 -0.00896 2.08076 D28 -2.14904 -0.00006 -0.00791 -0.00169 -0.00961 -2.15865 D29 -0.00181 -0.00001 -0.00090 -0.00010 -0.00100 -0.00280 D30 3.13706 0.00005 -0.00104 0.00038 -0.00066 3.13640 D31 3.14109 -0.00004 -0.00054 -0.00016 -0.00069 3.14040 D32 -0.00322 0.00002 -0.00068 0.00032 -0.00036 -0.00358 D33 3.14135 0.00002 0.00059 0.00013 0.00071 -3.14112 D34 -0.00152 0.00005 0.00023 0.00018 0.00042 -0.00110 D35 -3.14152 -0.00005 0.00033 -0.00052 -0.00019 3.14148 D36 0.00269 -0.00011 0.00047 -0.00098 -0.00052 0.00218 D37 -3.13847 -0.00000 0.00021 0.00002 0.00024 -3.13823 D38 0.00793 -0.00001 0.00036 -0.00015 0.00021 0.00814 D39 0.00099 0.00005 0.00010 0.00040 0.00050 0.00149 D40 -3.13579 0.00004 0.00025 0.00023 0.00048 -3.13532 D41 -0.00551 0.00013 -0.00088 0.00122 0.00033 -0.00517 D42 -3.12663 0.00001 -0.00004 0.00020 0.00017 -3.12646 D43 3.10776 -0.00004 -0.00367 0.00192 -0.00175 3.10601 D44 0.00629 -0.00010 0.00097 -0.00101 -0.00004 0.00626 D45 -0.05321 0.00006 -0.00447 0.00287 -0.00161 -0.05481 D46 3.12851 0.00000 0.00017 -0.00006 0.00011 3.12862 D47 -3.10667 -0.00003 0.00392 -0.00255 0.00138 -3.10530 D48 0.03000 -0.00003 0.00378 -0.00238 0.00140 0.03140 D49 -0.00405 0.00003 -0.00060 0.00031 -0.00029 -0.00433 D50 3.13263 0.00004 -0.00074 0.00048 -0.00026 3.13237 D51 -0.00671 -0.00006 0.00041 -0.00053 -0.00012 -0.00682 D52 3.14078 -0.00007 0.00059 -0.00073 -0.00015 3.14064 D53 0.00109 0.00015 -0.00098 0.00117 0.00018 0.00127 D54 -3.13724 -0.00020 0.00093 -0.00134 -0.00041 -3.13765 D55 0.00284 -0.00014 0.00069 -0.00104 -0.00035 0.00249 D56 3.14120 0.00020 -0.00121 0.00144 0.00024 3.14144 D57 -3.11453 -0.00000 0.00221 0.00087 0.00309 -3.11145 D58 -1.00581 0.00002 0.00240 0.00124 0.00364 -1.00217 D59 1.02942 0.00000 0.00232 0.00094 0.00326 1.03268 D60 1.05029 -0.00001 0.00201 0.00055 0.00256 1.05285 D61 -3.12417 0.00001 0.00220 0.00091 0.00311 -3.12106 D62 -1.08894 -0.00001 0.00212 0.00061 0.00273 -1.08621 D63 -1.01017 0.00001 0.00212 0.00090 0.00302 -1.00714 D64 1.09855 0.00004 0.00231 0.00127 0.00358 1.10213 D65 3.13378 0.00001 0.00223 0.00097 0.00320 3.13698 D66 -1.18199 -0.00001 0.00631 -0.00299 0.00332 -1.17867 D67 0.97912 -0.00001 0.00636 -0.00307 0.00329 0.98241 D68 3.01167 -0.00001 0.00616 -0.00308 0.00308 3.01476 D69 2.98657 -0.00002 0.00624 -0.00326 0.00298 2.98955 D70 -1.13551 -0.00002 0.00629 -0.00334 0.00296 -1.13256 D71 0.89704 -0.00002 0.00610 -0.00335 0.00275 0.89979 D72 0.95802 -0.00000 0.00631 -0.00302 0.00329 0.96131 D73 3.11913 -0.00000 0.00636 -0.00310 0.00326 3.12239 D74 -1.13150 0.00001 0.00616 -0.00311 0.00305 -1.12845 D75 2.16682 0.00002 0.01743 -0.00195 0.01548 2.18230 D76 -0.98032 0.00003 0.01643 -0.00187 0.01457 -0.96576 D77 0.00576 -0.00001 0.01727 -0.00203 0.01524 0.02100 D78 -3.14138 -0.00000 0.01627 -0.00195 0.01432 -3.12706 D79 -2.02414 0.00004 0.01775 -0.00176 0.01599 -2.00815 D80 1.11191 0.00005 0.01676 -0.00168 0.01507 1.12698 D81 3.09404 0.00006 -0.00147 0.00147 -0.00000 3.09403 D82 -0.00967 -0.00002 -0.00140 -0.00061 -0.00201 -0.01167 D83 -0.04184 0.00005 -0.00045 0.00139 0.00094 -0.04090 D84 3.13764 -0.00004 -0.00037 -0.00069 -0.00106 3.13658 D85 -2.04854 -0.00005 0.01083 -0.00026 0.01057 -2.03797 D86 2.05280 -0.00004 0.01369 -0.00007 0.01361 2.06641 D87 0.14252 0.00003 0.01128 0.00018 0.01145 0.15398 D88 1.05714 0.00003 0.01075 0.00173 0.01248 1.06962 D89 -1.12471 0.00004 0.01361 0.00192 0.01553 -1.10919 D90 -3.03498 0.00011 0.01120 0.00217 0.01336 -3.02162 D91 2.60962 -0.00003 -0.02010 0.00030 -0.01980 2.58982 D92 0.37261 0.00011 -0.02243 0.00072 -0.02171 0.35090 D93 -1.76720 0.00008 -0.02335 0.00029 -0.02306 -1.79026 D94 -2.24291 -0.00019 -0.05955 -0.00215 -0.06171 -2.30462 D95 0.01123 -0.00019 -0.05712 -0.00204 -0.05916 -0.04793 D96 2.16214 -0.00008 -0.05954 -0.00164 -0.06118 2.10097 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.135414 0.001800 NO RMS Displacement 0.017957 0.001200 NO Predicted change in Energy=-1.891688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723852 -4.141048 2.001498 2 6 0 7.620260 -3.353211 2.944933 3 8 0 6.277190 -5.332445 2.574550 4 7 0 2.539388 -0.480750 -0.204535 5 6 0 3.774552 -0.998770 -0.166726 6 6 0 4.130425 -1.997515 0.752817 7 7 0 3.433516 -2.651787 1.748261 8 6 0 4.290654 -3.461106 2.252807 9 7 0 5.526857 -3.401652 1.656595 10 6 0 5.425628 -2.450007 0.685693 11 7 0 6.368386 -2.028465 -0.155333 12 6 0 5.915069 -1.096583 -0.960458 13 7 0 4.698519 -0.566165 -1.018534 14 1 0 7.244271 -4.332226 1.071643 15 1 0 8.519664 -3.920234 3.170421 16 1 0 7.918367 -2.418980 2.485691 17 6 0 2.126158 0.562963 -1.121200 18 1 0 1.887865 -0.836761 0.457572 19 1 0 4.101099 -4.148185 3.048827 20 1 0 6.617641 -0.705800 -1.674699 21 1 0 7.097337 -3.145347 3.871749 22 1 0 7.016459 -5.822874 2.906188 23 6 0 0.648769 0.877041 -0.907534 24 6 0 0.111728 1.946762 -1.868663 25 6 0 0.693812 3.312583 -1.628204 26 6 0 1.303800 4.050359 -2.541467 27 15 0 1.922568 5.690617 -2.251181 28 1 0 2.734408 1.446729 -0.969825 29 1 0 2.293160 0.236855 -2.141818 30 1 0 0.069489 -0.031888 -1.045825 31 1 0 0.489150 1.198771 0.119503 32 1 0 0.283542 1.644389 -2.896748 33 1 0 -0.965772 2.013691 -1.735751 34 1 0 0.587320 3.699164 -0.628115 35 1 0 1.429426 3.688734 -3.548854 36 8 0 1.337840 6.792347 -3.007056 37 8 0 3.484446 5.520798 -2.511604 38 8 0 1.780744 5.898511 -0.673892 39 1 0 1.371552 6.734299 -0.478461 40 1 0 3.875860 6.313188 -2.863266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521284 0.000000 3 O 1.395465 2.420411 0.000000 4 N 5.981146 6.632152 6.725580 0.000000 5 C 4.824259 5.478621 5.706008 1.339927 0.000000 6 C 3.588845 4.338461 4.364525 2.397602 1.403458 7 N 3.620545 4.410539 3.994392 3.053895 2.552635 8 C 2.538884 3.402493 2.748045 4.241225 3.490501 9 N 1.448607 2.458556 2.265745 4.573887 3.488397 10 C 2.505264 3.276638 3.549844 3.605671 2.357702 11 N 3.039949 3.596359 4.286825 4.130262 2.790766 12 C 4.323896 4.822046 5.529009 3.513672 2.285036 13 N 5.099251 5.658027 6.174130 2.309056 1.329074 14 H 1.082597 2.146871 2.048027 6.212763 4.968343 15 H 2.154085 1.086870 2.716265 7.680109 6.495197 16 H 2.151007 1.082848 3.345092 6.318819 5.120890 17 C 7.281329 7.877501 8.102189 1.449266 2.463176 18 H 6.057127 6.736456 6.630154 0.994793 1.993887 19 H 2.824143 3.609332 2.522456 5.145229 4.512785 20 H 5.032557 5.418028 6.291094 4.340988 3.231558 21 H 2.151453 1.084271 2.671847 6.670162 5.653137 22 H 1.931999 2.542698 0.947113 7.632761 6.574552 23 C 8.399424 9.018771 9.075338 2.431511 3.719944 24 C 9.785692 10.374897 10.523399 3.815189 4.998903 25 C 10.251475 10.645284 11.116374 4.452231 5.496785 26 C 10.821952 11.171889 11.787504 5.245844 6.102271 27 P 11.738792 11.885038 12.796808 6.531079 7.247254 28 H 7.481155 7.888999 8.430368 2.082997 2.776209 29 H 7.480918 8.193998 8.314669 2.080541 2.760848 30 H 8.393564 9.163596 8.929646 2.647574 3.928762 31 H 8.421822 8.919436 9.065620 2.670069 3.962952 32 H 9.946944 10.626791 10.702109 4.105249 5.160084 33 H 10.534617 11.154927 11.180560 4.566509 5.831590 34 H 10.297612 10.581347 11.144579 4.632674 5.695780 35 H 10.960969 11.405468 11.932249 5.459037 6.237877 36 O 13.177020 13.335191 14.232431 7.886430 8.643295 37 O 11.145094 11.208336 12.306961 6.498791 6.934507 38 O 11.505859 11.523463 12.526164 6.441336 7.197567 39 H 12.372166 12.350054 13.378807 7.314082 8.103823 40 H 11.877207 11.882550 13.075053 7.417048 7.793993 6 7 8 9 10 6 C 0.000000 7 N 1.380095 0.000000 8 C 2.101843 1.282284 0.000000 9 N 2.176796 2.225484 1.373755 0.000000 10 C 1.373611 2.266777 2.183194 1.363278 0.000000 11 N 2.415402 3.553261 3.488348 2.424231 1.331846 12 C 2.632858 3.989225 4.307524 3.508990 2.186577 13 N 2.347164 3.688523 4.387335 3.985279 2.642335 14 H 3.904942 4.219425 3.298159 2.039031 2.645594 15 H 5.367223 5.431428 4.351706 3.393743 4.231844 16 H 4.186765 4.551033 3.781609 2.715211 3.074850 17 C 3.753008 4.503066 5.679974 5.916002 4.819684 18 H 2.542360 2.710946 3.985405 4.610704 3.894916 19 H 3.146094 2.091972 1.068483 2.128006 3.197279 20 H 3.707776 5.063810 5.332156 4.422097 3.167744 21 H 4.455089 4.263377 3.255479 2.727454 3.664568 22 H 5.253530 4.922811 3.665360 3.105271 4.340227 23 C 4.810588 5.221176 6.486186 6.976942 6.035396 24 C 6.211231 6.727783 7.980913 8.387884 7.354852 25 C 6.758454 7.381070 8.595486 8.901078 7.807153 26 C 7.444386 8.237488 9.398323 9.538889 8.346184 27 P 8.544355 9.374123 10.471283 10.532377 9.336295 28 H 4.096239 4.967351 6.074052 6.180830 5.016768 29 H 4.092293 4.977687 6.080923 6.174421 5.002639 30 H 4.856954 5.097790 6.360719 6.959975 6.126474 31 H 4.886329 5.113603 6.380978 6.993214 6.164655 32 H 6.432829 7.067925 8.284983 8.584161 7.485921 33 H 6.946507 7.297860 8.573915 9.109785 8.163209 34 H 6.849285 7.354084 8.560599 8.946536 7.933953 35 H 7.624512 8.501647 9.641894 9.703567 8.460801 36 O 9.959761 10.779450 11.896158 11.967252 10.759531 37 O 8.221847 9.216300 10.199225 10.057607 8.804807 38 O 8.360844 9.039141 10.122631 10.293570 9.210396 39 H 9.239696 9.864511 10.951131 11.160758 10.106545 40 H 9.066898 10.091215 11.040067 10.841266 9.580734 11 12 13 14 15 11 N 0.000000 12 C 1.312297 0.000000 13 N 2.381573 1.328423 0.000000 14 H 2.753173 4.045441 5.003290 0.000000 15 H 4.389468 5.641018 6.587737 2.490228 0.000000 16 H 3.087063 4.199748 5.106852 2.472742 1.756183 17 C 5.064079 4.139538 2.811141 7.413941 8.910331 18 H 4.676631 4.277463 3.186203 6.425453 7.800520 19 H 4.460992 5.355103 5.452633 3.717884 4.426112 20 H 2.029788 1.075388 2.032998 4.591952 6.117635 21 H 4.242191 5.380094 6.026721 3.044809 1.765029 22 H 4.918379 6.204984 6.957677 2.374760 2.439157 23 C 6.459241 5.624225 4.300656 8.634481 10.079413 24 C 7.608133 6.615554 5.298696 9.947073 11.423984 25 C 7.930758 6.866452 5.608393 10.423090 11.686933 26 C 8.264125 7.089034 5.929227 10.890890 12.174757 27 P 9.151070 7.979481 6.955044 11.824511 12.856278 28 H 5.093738 4.072485 2.812801 7.609388 8.911516 29 H 5.068063 4.036322 2.773511 7.464337 9.179903 30 H 6.667488 5.942362 4.659841 8.628678 10.212807 31 H 6.712377 5.989621 4.704139 8.782378 10.000074 32 H 7.617778 6.555627 5.282638 9.995990 11.645140 33 H 8.522125 7.590840 6.265321 10.749741 12.217016 34 H 8.151685 7.175970 5.936953 10.569172 11.636416 35 H 8.282250 7.051245 5.932424 10.931478 12.382105 36 O 10.547295 9.347449 8.330431 13.239254 14.300322 37 O 8.417867 7.218291 6.383914 11.138134 12.114946 38 O 9.173456 8.130566 7.101002 11.728811 12.513974 39 H 10.092511 9.066343 8.040968 12.623772 13.338999 40 H 9.117497 7.917308 7.169749 11.838688 12.755125 16 17 18 19 20 16 H 0.000000 17 C 7.446566 0.000000 18 H 6.556191 2.123331 0.000000 19 H 4.228335 6.594273 4.751688 0.000000 20 H 4.683558 4.699952 5.189848 6.363544 0.000000 21 H 1.767160 7.962017 6.642647 3.265016 6.078205 22 H 3.546372 8.995210 7.560391 3.365152 6.879537 23 C 8.673223 1.525443 2.517139 7.268031 6.222650 24 C 9.948051 2.555685 4.039063 8.788923 7.028557 25 C 10.097977 3.141509 4.795131 9.441784 7.158305 26 C 10.529823 3.854265 5.763620 10.309820 7.183958 27 P 11.142402 5.254630 7.067192 11.385873 7.955513 28 H 7.331966 1.083479 2.822840 7.022854 4.495524 29 H 7.753080 1.084388 2.841434 7.031359 4.450611 30 H 8.931669 2.142292 2.492893 7.068518 6.612711 31 H 8.595362 2.150208 2.492807 7.086400 6.663705 32 H 10.186863 2.778001 4.470059 9.136603 6.865684 33 H 10.788748 3.470204 4.591186 9.302370 8.056520 34 H 10.043491 3.528018 4.841978 9.351333 7.540810 35 H 10.762261 4.018630 6.061495 10.586998 7.052799 36 O 12.582613 6.556152 8.396991 12.806426 9.266806 37 O 10.376545 5.325251 7.196085 11.170850 7.020531 38 O 10.808979 5.365396 6.830489 10.962609 8.247067 39 H 11.637418 6.250435 7.646155 11.760980 9.181912 40 H 11.009267 6.257903 8.130306 12.018482 7.628647 21 22 23 24 25 21 H 0.000000 22 H 2.847455 0.000000 23 C 8.978038 9.999040 0.000000 24 C 10.376928 11.438608 1.535085 0.000000 25 C 10.628239 11.999714 2.540327 1.504031 0.000000 26 C 11.246003 12.640892 3.628877 2.509745 1.323045 27 P 11.930748 13.605390 5.157370 4.176351 2.748270 28 H 7.972650 9.284749 2.162942 2.817160 2.842341 29 H 8.407282 9.193053 2.153443 2.785146 3.504543 30 H 9.125064 9.869869 1.086665 2.143339 3.451729 31 H 8.753219 9.983731 1.088022 2.157485 2.750375 32 H 10.732284 11.608887 2.163143 1.085314 2.135509 33 H 11.093847 12.110960 2.141182 1.087727 2.110190 34 H 10.463097 12.020579 2.836588 2.199105 1.077480 35 H 11.571310 12.780970 3.935939 2.755692 2.090817 36 O 13.388335 15.045164 6.314559 5.126303 3.797994 37 O 11.353513 13.057813 5.672617 4.956040 3.666640 38 O 11.433301 13.327436 5.152778 4.453024 2.962965 39 H 12.219506 14.177567 5.917262 5.142016 3.672789 40 H 12.049988 13.799781 6.617455 5.850095 4.544716 26 27 28 29 30 26 C 0.000000 27 P 1.776960 0.000000 28 H 3.360891 4.506832 0.000000 29 H 3.959970 5.467432 1.741283 0.000000 30 H 4.519426 6.134643 3.048586 2.493619 0.000000 31 H 3.984466 5.277452 2.507848 3.048493 1.746032 32 H 2.637393 4.413063 3.123916 2.567029 2.506320 33 H 3.154068 4.704036 3.820918 3.733989 2.394193 34 H 2.073065 2.895361 3.130529 4.145934 3.789905 35 H 1.077674 2.436119 3.657999 3.826390 4.685895 36 O 2.781444 1.458446 5.888662 6.680999 7.212858 37 O 2.630266 1.592520 4.420145 5.429177 6.681524 38 O 2.670390 1.597240 4.562391 5.871263 6.183556 39 H 3.385871 2.129654 5.482445 6.770000 6.913650 40 H 3.440850 2.139531 5.345134 6.320384 7.619157 31 32 33 34 35 31 H 0.000000 32 H 3.055916 0.000000 33 H 2.494566 1.745016 0.000000 34 H 2.611615 3.075887 2.545539 0.000000 35 H 4.532204 2.432620 3.439489 3.039732 0.000000 36 O 6.464033 5.255966 5.455125 3.973716 3.151879 37 O 5.880003 5.041891 5.718932 3.906305 2.942015 38 O 4.938142 5.027948 4.874702 2.502696 3.643068 39 H 5.637221 5.739256 5.415533 3.138385 4.325058 40 H 6.820849 5.890973 6.572546 4.758521 3.652784 36 37 38 39 40 36 O 0.000000 37 O 2.543664 0.000000 38 O 2.537471 2.534256 0.000000 39 H 2.529486 3.173417 0.950880 0.000000 40 H 2.586855 0.951185 3.058566 3.483703 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.032350 -0.760693 0.098297 2 6 0 -6.105910 -1.849538 1.158160 3 8 0 -7.048823 0.184065 0.245054 4 7 0 -0.432854 1.326865 -0.150407 5 6 0 -1.389650 0.434674 -0.440136 6 6 0 -2.709986 0.593421 0.008426 7 7 0 -3.335778 1.560381 0.768712 8 6 0 -4.551864 1.161263 0.846747 9 7 0 -4.792817 -0.015492 0.180120 10 6 0 -3.598086 -0.387115 -0.361213 11 7 0 -3.325231 -1.467722 -1.090358 12 6 0 -2.062707 -1.503222 -1.446585 13 7 0 -1.095774 -0.634321 -1.173161 14 1 0 -6.058358 -1.204294 -0.888900 15 1 0 -7.034140 -2.406591 1.061373 16 1 0 -5.283466 -2.543882 1.039701 17 6 0 0.947504 1.200916 -0.573633 18 1 0 -0.705359 2.106012 0.404826 19 1 0 -5.340927 1.672324 1.354540 20 1 0 -1.763056 -2.346363 -2.043061 21 1 0 -6.063895 -1.410964 2.148882 22 1 0 -7.886836 -0.254744 0.291993 23 6 0 1.741678 2.413587 -0.098562 24 6 0 3.211721 2.385695 -0.539788 25 6 0 4.011361 1.292681 0.114434 26 6 0 4.711655 0.373502 -0.529885 27 15 0 5.704765 -0.866573 0.266062 28 1 0 1.370235 0.284329 -0.179816 29 1 0 0.990619 1.128463 -1.654738 30 1 0 1.281149 3.315516 -0.492616 31 1 0 1.689459 2.481621 0.986075 32 1 0 3.275305 2.298344 -1.619711 33 1 0 3.665180 3.337832 -0.273404 34 1 0 4.000903 1.283528 1.191824 35 1 0 4.737576 0.354316 -1.607077 36 8 0 7.144179 -0.852862 0.031619 37 8 0 5.012546 -2.219745 -0.209204 38 8 0 5.344471 -0.733445 1.816430 39 1 0 6.133806 -0.708443 2.346049 40 1 0 5.638331 -2.931519 -0.289976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6604660 0.0743749 0.0705172 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.8556073183 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000713 0.000171 -0.000224 Ang= -0.09 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40020538 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083272 -0.000242623 -0.000085340 2 6 -0.000064165 -0.000030625 0.000000224 3 8 -0.000138326 0.000084209 -0.000033053 4 7 -0.000183630 0.000072264 -0.000003135 5 6 0.000711808 0.000308850 -0.000756660 6 6 0.000211862 -0.000279527 0.000038747 7 7 -0.000215296 0.000330208 0.000062023 8 6 0.000492929 -0.000402801 -0.000194363 9 7 -0.000237958 0.000230170 0.000465632 10 6 -0.000262546 -0.000013116 -0.000036809 11 7 -0.000131353 0.000465788 -0.000152560 12 6 0.000276770 -0.000658343 -0.000216454 13 7 -0.000715499 -0.000054251 0.000609590 14 1 0.000037977 0.000058132 0.000000446 15 1 0.000047080 -0.000007743 0.000031302 16 1 0.000009452 0.000034193 -0.000019124 17 6 -0.000032733 -0.000146207 0.000042376 18 1 0.000014975 0.000047656 0.000018174 19 1 -0.000086769 0.000059094 0.000026330 20 1 -0.000025936 0.000123491 0.000170010 21 1 -0.000008484 -0.000001577 0.000020305 22 1 0.000132962 -0.000062408 0.000012495 23 6 0.000086499 0.000033415 -0.000033443 24 6 0.000080994 -0.000049317 -0.000002914 25 6 -0.000040956 0.000054558 0.000183253 26 6 -0.000532418 -0.001039970 -0.000384486 27 15 0.000297731 0.000789072 0.000474842 28 1 0.000013301 0.000074366 0.000012049 29 1 0.000057489 0.000014121 -0.000047720 30 1 -0.000044431 -0.000029738 0.000048245 31 1 -0.000014655 0.000010447 0.000054160 32 1 -0.000025479 0.000023535 -0.000062597 33 1 -0.000019347 0.000016949 -0.000031313 34 1 -0.000016939 0.000010950 -0.000050422 35 1 0.000121753 0.000036061 0.000042494 36 8 -0.000230937 0.000140841 -0.000161868 37 8 0.000313200 -0.000215426 -0.000082666 38 8 -0.000008172 -0.000025351 -0.000079851 39 1 0.000005889 0.000114597 0.000114488 40 1 0.000040088 0.000126055 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039970 RMS 0.000243497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048268 RMS 0.000120020 Search for a local minimum. Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -2.22D-05 DEPred=-1.89D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.6124D+00 3.7330D-01 Trust test= 1.17D+00 RLast= 1.24D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00212 0.00249 0.00281 0.00302 Eigenvalues --- 0.00353 0.01318 0.01336 0.01444 0.01538 Eigenvalues --- 0.01700 0.01714 0.01852 0.01969 0.02078 Eigenvalues --- 0.02219 0.02308 0.02448 0.02739 0.02863 Eigenvalues --- 0.03109 0.03212 0.03428 0.03553 0.04025 Eigenvalues --- 0.04525 0.04741 0.05117 0.05385 0.05463 Eigenvalues --- 0.05598 0.05643 0.05659 0.06458 0.08035 Eigenvalues --- 0.08359 0.08587 0.09217 0.09591 0.10598 Eigenvalues --- 0.12186 0.12513 0.12716 0.12956 0.14679 Eigenvalues --- 0.15171 0.15833 0.15959 0.15998 0.16003 Eigenvalues --- 0.16005 0.16026 0.16058 0.16181 0.16304 Eigenvalues --- 0.16664 0.18893 0.19809 0.20736 0.21069 Eigenvalues --- 0.21759 0.21889 0.21993 0.22112 0.22142 Eigenvalues --- 0.22621 0.23655 0.24031 0.24883 0.24957 Eigenvalues --- 0.25351 0.26226 0.27812 0.28127 0.28449 Eigenvalues --- 0.28968 0.32494 0.33596 0.33692 0.33745 Eigenvalues --- 0.33770 0.33794 0.33821 0.33826 0.33864 Eigenvalues --- 0.33906 0.34050 0.35090 0.38253 0.38465 Eigenvalues --- 0.38489 0.38503 0.40071 0.41003 0.41186 Eigenvalues --- 0.41568 0.43156 0.44215 0.44750 0.47341 Eigenvalues --- 0.47988 0.48881 0.49640 0.49744 0.51382 Eigenvalues --- 0.52994 0.57771 0.59606 0.60126 0.62225 Eigenvalues --- 0.65571 0.68217 0.70323 0.71749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.18769633D-05. 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: 1.95008 -2.00000 0.82938 0.22054 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00486558 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87481 0.00001 -0.00002 0.00001 -0.00001 2.87480 R2 2.63705 -0.00003 -0.00014 -0.00001 -0.00015 2.63690 R3 2.73747 0.00015 0.00030 0.00018 0.00048 2.73795 R4 2.04581 0.00001 -0.00001 0.00001 -0.00000 2.04581 R5 2.05389 0.00005 0.00009 0.00005 0.00014 2.05403 R6 2.04629 0.00004 0.00007 0.00006 0.00013 2.04641 R7 2.04898 0.00002 0.00004 0.00002 0.00006 2.04904 R8 1.78978 0.00014 0.00015 0.00013 0.00028 1.79006 R9 2.53210 0.00013 0.00029 0.00011 0.00040 2.53250 R10 2.73872 -0.00009 -0.00012 -0.00014 -0.00026 2.73845 R11 1.87989 -0.00001 -0.00004 0.00000 -0.00004 1.87985 R12 2.65215 0.00023 0.00078 0.00024 0.00102 2.65318 R13 2.51159 -0.00080 -0.00136 -0.00059 -0.00195 2.50963 R14 2.60800 0.00002 -0.00008 -0.00010 -0.00018 2.60782 R15 2.59575 -0.00023 -0.00064 -0.00018 -0.00082 2.59493 R16 2.42317 0.00031 0.00053 0.00017 0.00070 2.42387 R17 2.59602 -0.00024 -0.00068 -0.00020 -0.00088 2.59514 R18 2.01914 -0.00000 0.00002 -0.00003 -0.00001 2.01913 R19 2.57622 0.00017 0.00035 0.00001 0.00036 2.57658 R20 2.51682 0.00008 0.00040 0.00018 0.00058 2.51741 R21 2.47988 -0.00034 -0.00081 -0.00035 -0.00115 2.47873 R22 2.51036 0.00018 0.00077 0.00028 0.00104 2.51140 R23 2.03219 -0.00008 -0.00013 -0.00008 -0.00021 2.03198 R24 2.88267 -0.00001 -0.00007 -0.00003 -0.00010 2.88257 R25 2.04748 0.00007 0.00016 0.00014 0.00030 2.04778 R26 2.04920 0.00005 0.00006 0.00006 0.00012 2.04932 R27 2.90089 0.00001 0.00007 -0.00010 -0.00002 2.90087 R28 2.05350 0.00004 0.00009 0.00003 0.00012 2.05362 R29 2.05606 0.00006 0.00010 0.00010 0.00020 2.05627 R30 2.84221 -0.00002 0.00012 -0.00004 0.00008 2.84229 R31 2.05095 0.00005 0.00007 0.00007 0.00014 2.05108 R32 2.05551 0.00002 0.00004 -0.00000 0.00004 2.05555 R33 2.50019 0.00001 -0.00002 -0.00004 -0.00006 2.50014 R34 2.03614 -0.00004 -0.00009 -0.00003 -0.00012 2.03602 R35 3.35797 0.00105 0.00150 0.00114 0.00264 3.36061 R36 2.03651 -0.00004 -0.00005 -0.00005 -0.00010 2.03641 R37 2.75606 0.00028 0.00019 0.00014 0.00033 2.75639 R38 3.00943 0.00037 0.00075 0.00050 0.00125 3.01068 R39 3.01835 0.00005 -0.00001 -0.00011 -0.00013 3.01822 R40 1.79748 0.00012 0.00015 0.00006 0.00021 1.79769 R41 1.79690 0.00012 0.00005 0.00016 0.00021 1.79711 A1 1.95636 -0.00001 0.00005 -0.00002 0.00003 1.95639 A2 1.95004 -0.00004 -0.00031 -0.00011 -0.00042 1.94962 A3 1.91862 0.00001 0.00013 -0.00005 0.00008 1.91870 A4 1.84322 0.00003 0.00001 0.00011 0.00012 1.84334 A5 1.93458 0.00001 0.00026 0.00012 0.00039 1.93497 A6 1.85756 0.00000 -0.00016 -0.00004 -0.00020 1.85736 A7 1.92420 0.00004 0.00017 0.00016 0.00032 1.92452 A8 1.92411 -0.00001 -0.00006 -0.00001 -0.00007 1.92404 A9 1.92325 -0.00001 0.00002 -0.00003 -0.00001 1.92324 A10 1.88628 -0.00001 -0.00003 -0.00002 -0.00004 1.88623 A11 1.89840 -0.00002 -0.00008 -0.00006 -0.00015 1.89825 A12 1.90699 0.00000 -0.00001 -0.00004 -0.00005 1.90693 A13 1.91351 -0.00006 -0.00022 -0.00008 -0.00030 1.91321 A14 2.16410 -0.00006 -0.00021 -0.00014 -0.00033 2.16377 A15 2.03375 0.00004 0.00014 0.00008 0.00024 2.03399 A16 2.08514 0.00002 0.00000 0.00002 0.00004 2.08518 A17 2.12627 -0.00005 -0.00046 -0.00025 -0.00072 2.12556 A18 2.09084 -0.00005 0.00026 0.00010 0.00036 2.09120 A19 2.06607 0.00010 0.00021 0.00016 0.00036 2.06643 A20 2.32117 0.00002 0.00017 -0.00015 0.00002 2.32118 A21 2.02807 -0.00003 -0.00006 -0.00023 -0.00030 2.02777 A22 1.93395 0.00001 -0.00010 0.00038 0.00028 1.93423 A23 1.81881 -0.00005 0.00011 -0.00050 -0.00040 1.81841 A24 1.98606 -0.00001 -0.00020 0.00037 0.00017 1.98623 A25 2.19003 -0.00010 -0.00045 -0.00055 -0.00100 2.18903 A26 2.10692 0.00011 0.00066 0.00019 0.00085 2.10777 A27 2.23718 0.00006 0.00014 0.00022 0.00036 2.23754 A28 2.19842 -0.00003 -0.00010 0.00001 -0.00008 2.19834 A29 1.84677 -0.00003 0.00004 -0.00015 -0.00011 1.84665 A30 1.83917 0.00008 0.00017 -0.00010 0.00007 1.83924 A31 2.20688 -0.00014 -0.00030 0.00007 -0.00023 2.20664 A32 2.23713 0.00006 0.00014 0.00003 0.00016 2.23729 A33 1.94729 0.00007 0.00036 0.00007 0.00043 1.94772 A34 2.24812 -0.00003 -0.00021 -0.00017 -0.00038 2.24773 A35 2.02623 0.00005 0.00040 0.00018 0.00058 2.02681 A36 2.00884 -0.00002 -0.00018 -0.00001 -0.00019 2.00865 A37 2.06993 0.00003 0.00001 0.00011 0.00012 2.07005 A38 1.91328 -0.00000 0.00016 -0.00002 0.00014 1.91343 A39 1.91663 0.00001 0.00026 -0.00014 0.00012 1.91676 A40 1.91221 0.00000 -0.00015 0.00015 0.00000 1.91221 A41 1.93498 -0.00002 -0.00015 -0.00017 -0.00032 1.93466 A42 1.92080 0.00002 0.00013 0.00021 0.00034 1.92114 A43 1.86538 -0.00001 -0.00026 -0.00003 -0.00029 1.86509 A44 1.97643 -0.00006 -0.00001 -0.00034 -0.00035 1.97608 A45 1.90312 0.00002 0.00007 0.00017 0.00024 1.90336 A46 1.91260 0.00003 0.00001 0.00009 0.00010 1.91270 A47 1.89304 0.00003 0.00024 0.00028 0.00052 1.89356 A48 1.91095 0.00001 -0.00005 -0.00009 -0.00014 1.91081 A49 1.86425 -0.00003 -0.00027 -0.00010 -0.00037 1.86388 A50 1.97939 -0.00009 -0.00026 -0.00028 -0.00053 1.97885 A51 1.92151 0.00005 0.00024 0.00017 0.00040 1.92191 A52 1.88907 0.00006 0.00024 0.00023 0.00047 1.88954 A53 1.92110 0.00003 -0.00005 -0.00001 -0.00005 1.92105 A54 1.88385 -0.00000 0.00007 -0.00003 0.00004 1.88389 A55 1.86472 -0.00003 -0.00024 -0.00008 -0.00032 1.86440 A56 2.18275 -0.00004 -0.00016 -0.00009 -0.00025 2.18250 A57 2.02190 0.00004 0.00027 0.00006 0.00033 2.02222 A58 2.07852 0.00001 -0.00011 0.00003 -0.00008 2.07845 A59 2.16822 -0.00008 -0.00015 -0.00015 -0.00030 2.16792 A60 2.10817 0.00012 0.00057 0.00043 0.00100 2.10917 A61 2.00629 -0.00003 -0.00037 -0.00025 -0.00063 2.00567 A62 2.06352 -0.00013 0.00005 0.00021 0.00025 2.06377 A63 1.78889 -0.00004 -0.00042 0.00006 -0.00037 1.78853 A64 1.82404 0.00012 -0.00005 -0.00061 -0.00066 1.82338 A65 1.97036 0.00009 -0.00002 -0.00039 -0.00041 1.96995 A66 1.95830 -0.00000 0.00033 0.00053 0.00085 1.95915 A67 1.83636 -0.00003 0.00008 0.00015 0.00023 1.83659 A68 1.95542 -0.00004 -0.00028 -0.00039 -0.00067 1.95475 A69 1.93432 0.00016 0.00090 0.00089 0.00179 1.93611 D1 1.09797 -0.00000 0.00018 -0.00012 0.00006 1.09803 D2 -3.10402 0.00001 0.00021 -0.00005 0.00016 -3.10386 D3 -0.99771 -0.00000 0.00017 -0.00012 0.00005 -0.99767 D4 -3.12019 0.00000 0.00002 -0.00007 -0.00005 -3.12024 D5 -1.03900 0.00001 0.00005 -0.00000 0.00005 -1.03895 D6 1.06731 0.00001 0.00001 -0.00007 -0.00007 1.06724 D7 -1.06194 -0.00001 -0.00029 -0.00022 -0.00051 -1.06245 D8 1.01926 -0.00000 -0.00026 -0.00015 -0.00041 1.01884 D9 3.12557 -0.00001 -0.00031 -0.00023 -0.00053 3.12503 D10 -0.91045 -0.00003 -0.00101 -0.00077 -0.00178 -0.91224 D11 -3.03778 0.00000 -0.00066 -0.00070 -0.00136 -3.03914 D12 1.24049 -0.00002 -0.00060 -0.00077 -0.00137 1.23912 D13 -1.64572 0.00000 0.00094 0.00150 0.00244 -1.64328 D14 1.44614 0.00008 0.00387 0.00389 0.00776 1.45389 D15 0.48567 -0.00001 0.00083 0.00148 0.00231 0.48798 D16 -2.70566 0.00007 0.00376 0.00387 0.00762 -2.69804 D17 2.54298 0.00002 0.00106 0.00166 0.00271 2.54569 D18 -0.64835 0.00009 0.00399 0.00404 0.00803 -0.64032 D19 3.12683 -0.00002 -0.00053 -0.00112 -0.00165 3.12518 D20 -0.01639 0.00001 -0.00051 -0.00039 -0.00090 -0.01729 D21 0.00662 -0.00001 0.00027 0.00085 0.00112 0.00775 D22 -3.13661 0.00001 0.00029 0.00159 0.00188 -3.13473 D23 3.11443 -0.00000 -0.00102 -0.00111 -0.00213 3.11231 D24 -1.03886 -0.00002 -0.00094 -0.00142 -0.00236 -1.04122 D25 1.00492 -0.00003 -0.00119 -0.00145 -0.00263 1.00229 D26 -0.04913 -0.00001 -0.00184 -0.00314 -0.00497 -0.05411 D27 2.08076 -0.00003 -0.00175 -0.00345 -0.00520 2.07555 D28 -2.15865 -0.00004 -0.00200 -0.00348 -0.00548 -2.16413 D29 -0.00280 -0.00000 -0.00015 0.00045 0.00030 -0.00251 D30 3.13640 0.00004 0.00029 0.00047 0.00075 3.13715 D31 3.14040 -0.00003 -0.00017 -0.00028 -0.00045 3.13995 D32 -0.00358 0.00002 0.00027 -0.00026 0.00001 -0.00357 D33 -3.14112 0.00002 0.00015 -0.00018 -0.00003 -3.14115 D34 -0.00110 0.00004 0.00017 0.00052 0.00070 -0.00041 D35 3.14148 -0.00003 -0.00046 -0.00014 -0.00060 3.14087 D36 0.00218 -0.00008 -0.00088 -0.00016 -0.00104 0.00113 D37 -3.13823 -0.00001 0.00004 -0.00044 -0.00040 -3.13864 D38 0.00814 -0.00001 -0.00012 0.00007 -0.00005 0.00810 D39 0.00149 0.00003 0.00038 -0.00043 -0.00004 0.00145 D40 -3.13532 0.00003 0.00022 0.00009 0.00031 -3.13501 D41 -0.00517 0.00010 0.00107 0.00071 0.00178 -0.00340 D42 -3.12646 0.00001 0.00019 -0.00016 0.00003 -3.12643 D43 3.10601 -0.00002 0.00160 0.00101 0.00261 3.10862 D44 0.00626 -0.00008 -0.00086 -0.00100 -0.00186 0.00440 D45 -0.05481 0.00007 0.00241 0.00182 0.00424 -0.05058 D46 3.12862 0.00000 -0.00005 -0.00019 -0.00023 3.12838 D47 -3.10530 -0.00004 -0.00216 -0.00115 -0.00331 -3.10860 D48 0.03140 -0.00004 -0.00199 -0.00168 -0.00367 0.02773 D49 -0.00433 0.00003 0.00024 0.00080 0.00105 -0.00328 D50 3.13237 0.00003 0.00040 0.00028 0.00068 3.13305 D51 -0.00682 -0.00005 -0.00046 -0.00015 -0.00061 -0.00743 D52 3.14064 -0.00006 -0.00065 0.00048 -0.00017 3.14046 D53 0.00127 0.00013 0.00102 0.00047 0.00149 0.00276 D54 -3.13765 -0.00018 -0.00118 -0.00073 -0.00191 -3.13956 D55 0.00249 -0.00013 -0.00092 -0.00069 -0.00161 0.00089 D56 3.14144 0.00017 0.00126 0.00050 0.00176 -3.13998 D57 -3.11145 -0.00001 0.00092 -0.00185 -0.00093 -3.11237 D58 -1.00217 0.00000 0.00127 -0.00159 -0.00032 -1.00250 D59 1.03268 -0.00000 0.00099 -0.00156 -0.00058 1.03210 D60 1.05285 -0.00001 0.00059 -0.00155 -0.00097 1.05189 D61 -3.12106 0.00000 0.00093 -0.00130 -0.00036 -3.12142 D62 -1.08621 -0.00000 0.00065 -0.00127 -0.00062 -1.08683 D63 -1.00714 0.00000 0.00092 -0.00154 -0.00062 -1.00776 D64 1.10213 0.00001 0.00127 -0.00129 -0.00002 1.10211 D65 3.13698 0.00001 0.00099 -0.00126 -0.00027 3.13671 D66 -1.17867 -0.00002 -0.00247 -0.00032 -0.00279 -1.18146 D67 0.98241 -0.00002 -0.00254 -0.00040 -0.00294 0.97947 D68 3.01476 -0.00000 -0.00256 -0.00027 -0.00283 3.01192 D69 2.98955 -0.00003 -0.00272 -0.00052 -0.00323 2.98631 D70 -1.13256 -0.00002 -0.00278 -0.00060 -0.00338 -1.13594 D71 0.89979 -0.00001 -0.00281 -0.00047 -0.00328 0.89651 D72 0.96131 -0.00002 -0.00250 -0.00051 -0.00301 0.95830 D73 3.12239 -0.00002 -0.00257 -0.00059 -0.00316 3.11923 D74 -1.12845 0.00000 -0.00259 -0.00046 -0.00305 -1.13150 D75 2.18230 -0.00002 -0.00085 -0.00084 -0.00169 2.18060 D76 -0.96576 -0.00001 -0.00084 -0.00043 -0.00126 -0.96702 D77 0.02100 -0.00004 -0.00094 -0.00085 -0.00179 0.01920 D78 -3.12706 -0.00003 -0.00092 -0.00044 -0.00136 -3.12842 D79 -2.00815 -0.00001 -0.00067 -0.00074 -0.00141 -2.00956 D80 1.12698 0.00000 -0.00065 -0.00033 -0.00098 1.12600 D81 3.09403 0.00005 0.00124 0.00095 0.00220 3.09623 D82 -0.01167 -0.00000 -0.00064 0.00005 -0.00059 -0.01226 D83 -0.04090 0.00004 0.00123 0.00053 0.00175 -0.03915 D84 3.13658 -0.00001 -0.00066 -0.00037 -0.00103 3.13555 D85 -2.03797 0.00001 0.00050 0.00220 0.00269 -2.03528 D86 2.06641 0.00000 0.00084 0.00252 0.00336 2.06977 D87 0.15398 0.00001 0.00092 0.00253 0.00345 0.15743 D88 1.06962 0.00006 0.00230 0.00306 0.00536 1.07498 D89 -1.10919 0.00006 0.00264 0.00339 0.00603 -1.10316 D90 -3.02162 0.00006 0.00272 0.00340 0.00612 -3.01550 D91 2.58982 -0.00005 -0.00094 -0.00301 -0.00395 2.58587 D92 0.35090 0.00009 -0.00068 -0.00307 -0.00375 0.34715 D93 -1.79026 0.00006 -0.00112 -0.00360 -0.00472 -1.79498 D94 -2.30462 -0.00001 -0.00520 -0.01011 -0.01531 -2.31993 D95 -0.04793 -0.00009 -0.00496 -0.00995 -0.01490 -0.06284 D96 2.10097 0.00000 -0.00473 -0.01001 -0.01475 2.08622 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.023663 0.001800 NO RMS Displacement 0.004871 0.001200 NO Predicted change in Energy=-5.154908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.724255 -4.138658 2.002434 2 6 0 7.621310 -3.353538 2.947510 3 8 0 6.276826 -5.330948 2.572834 4 7 0 2.538830 -0.480437 -0.205955 5 6 0 3.773882 -0.999373 -0.169562 6 6 0 4.130566 -1.995614 0.753205 7 7 0 3.434906 -2.645587 1.752200 8 6 0 4.292545 -3.454608 2.257320 9 7 0 5.527644 -3.397137 1.659703 10 6 0 5.424989 -2.448911 0.685343 11 7 0 6.366503 -2.030452 -0.159096 12 6 0 5.912518 -1.101991 -0.966796 13 7 0 4.695815 -0.570428 -1.023811 14 1 0 7.244164 -4.327683 1.071854 15 1 0 8.520546 -3.921440 3.171819 16 1 0 7.919865 -2.418387 2.490276 17 6 0 2.125058 0.561745 -1.123898 18 1 0 1.888870 -0.832811 0.459598 19 1 0 4.103092 -4.138644 3.055972 20 1 0 6.614177 -0.712553 -1.682501 21 1 0 7.098619 -3.147397 3.874881 22 1 0 7.016210 -5.823239 2.901865 23 6 0 0.647646 0.875680 -0.910554 24 6 0 0.111022 1.944843 -1.872515 25 6 0 0.690710 3.311299 -1.629606 26 6 0 1.303444 4.049576 -2.540581 27 15 0 1.922597 5.690521 -2.246454 28 1 0 2.732859 1.446229 -0.973775 29 1 0 2.292483 0.234475 -2.144142 30 1 0 0.068337 -0.033466 -1.047787 31 1 0 0.487805 1.198303 0.116282 32 1 0 0.285665 1.643559 -2.900519 33 1 0 -0.966939 2.010246 -1.742439 34 1 0 0.580400 3.697753 -0.629950 35 1 0 1.434277 3.688684 -3.547509 36 8 0 1.338187 6.794200 -3.000065 37 8 0 3.484966 5.520880 -2.508084 38 8 0 1.781066 5.893676 -0.668588 39 1 0 1.384074 6.734370 -0.468546 40 1 0 3.875213 6.313260 -2.861363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521279 0.000000 3 O 1.395387 2.420366 0.000000 4 N 5.981417 6.635560 6.724711 0.000000 5 C 4.824663 5.482785 5.705086 1.340140 0.000000 6 C 3.588933 4.340994 4.363707 2.397785 1.404000 7 N 3.621007 4.410889 3.995136 3.053718 2.553055 8 C 2.538918 3.401067 2.749104 4.241336 3.490980 9 N 1.448860 2.458411 2.265990 4.573929 3.488719 10 C 2.505607 3.280179 3.548857 3.605443 2.357578 11 N 3.040515 3.602235 4.285412 4.129870 2.790146 12 C 4.323955 4.828170 5.526823 3.513828 2.284705 13 N 5.099509 5.663533 6.172358 2.308587 1.328042 14 H 1.082596 2.146924 2.048225 6.210818 4.966046 15 H 2.154369 1.086946 2.716575 7.683149 6.498778 16 H 2.151001 1.082916 3.345058 6.323041 5.126159 17 C 7.281508 7.881281 8.101039 1.449127 2.463020 18 H 6.057220 6.738297 6.629718 0.994774 1.994206 19 H 2.824966 3.606384 2.525892 5.144857 4.513033 20 H 5.032798 5.424585 6.288979 4.340798 3.230871 21 H 2.151465 1.084305 2.671810 6.675146 5.659099 22 H 1.931846 2.543158 0.947260 7.632235 6.573891 23 C 8.399658 9.022357 9.074353 2.431479 3.719979 24 C 9.785657 10.378339 10.522139 3.814926 4.998501 25 C 10.251695 10.649097 11.115469 4.451920 5.497234 26 C 10.819951 11.173212 11.784556 5.243822 6.100547 27 P 11.735490 11.884763 12.792874 6.528714 7.245373 28 H 7.481980 7.893744 8.430200 2.083083 2.776951 29 H 7.480574 8.197264 8.312567 2.080470 2.759690 30 H 8.393908 9.166934 8.928469 2.647980 3.928782 31 H 8.422234 8.923116 9.065237 2.669963 3.963557 32 H 9.946277 10.629304 10.700250 4.104728 5.158573 33 H 10.535063 11.159024 11.179751 4.566694 5.831563 34 H 10.299793 10.587414 11.145606 4.633842 5.698533 35 H 10.956871 11.404278 11.927391 5.455969 6.233953 36 O 13.174298 13.335212 14.229075 7.884728 8.641999 37 O 11.142012 11.208396 12.303348 6.496982 6.932954 38 O 11.498574 11.519357 12.518421 6.435647 7.192667 39 H 12.363091 12.342546 13.370150 7.311351 8.100084 40 H 11.875023 11.883739 13.072331 7.415621 7.792989 6 7 8 9 10 6 C 0.000000 7 N 1.379999 0.000000 8 C 2.101728 1.282656 0.000000 9 N 2.176657 2.225519 1.373288 0.000000 10 C 1.373177 2.266560 2.182880 1.363469 0.000000 11 N 2.415145 3.553266 3.488350 2.424776 1.332154 12 C 2.632930 3.989259 4.307440 3.509176 2.186651 13 N 2.347008 3.688144 4.387133 3.985407 2.642272 14 H 3.903150 4.219332 3.298430 2.039098 2.643591 15 H 5.369397 5.432021 4.350889 3.393943 4.234782 16 H 4.189862 4.550960 3.779613 2.714871 3.079468 17 C 3.753087 4.502734 5.679940 5.915976 4.819434 18 H 2.542345 2.710573 3.985383 4.610499 3.894468 19 H 3.145802 2.091773 1.068477 2.128085 3.197262 20 H 3.707726 5.063749 5.332075 4.422428 3.167932 21 H 4.458790 4.263846 3.253450 2.727149 3.669070 22 H 5.253038 4.923916 3.666634 3.105603 4.339475 23 C 4.810733 5.220957 6.486301 6.976931 6.035130 24 C 6.211146 6.727467 7.980899 8.387677 7.354316 25 C 6.758234 7.379141 8.594121 8.900483 7.807203 26 C 7.442174 8.233851 9.395070 9.536235 8.344102 27 P 8.541062 9.368405 10.465850 10.528056 9.333410 28 H 4.096623 4.966564 6.073779 6.180956 5.017205 29 H 4.092244 4.978088 6.081319 6.174472 5.001913 30 H 4.857499 5.098715 6.361751 6.960519 6.126323 31 H 4.886356 5.112447 6.380413 6.992867 6.164558 32 H 6.432460 7.068400 8.285511 8.583856 7.484609 33 H 6.946920 7.298322 8.574664 9.110102 8.163023 34 H 6.850636 7.352605 8.559942 8.947357 7.936089 35 H 7.620850 8.497789 9.638068 9.699463 8.456530 36 O 9.957170 10.774499 11.891442 11.963626 10.757290 37 O 8.218910 9.211064 10.194147 10.053556 8.802229 38 O 8.353594 9.028533 10.112313 10.284794 9.203807 39 H 9.233012 9.855010 10.940970 11.151056 10.099163 40 H 9.064640 10.086614 11.035684 10.838006 9.578965 11 12 13 14 15 11 N 0.000000 12 C 1.311687 0.000000 13 N 2.381303 1.328976 0.000000 14 H 2.750054 4.041591 5.000286 0.000000 15 H 4.394397 5.646170 6.592508 2.490791 0.000000 16 H 3.095577 4.208763 5.114514 2.472631 1.756271 17 C 5.063614 4.139753 2.810805 7.411685 8.913719 18 H 4.676145 4.277476 3.185637 6.424030 7.802237 19 H 4.461408 5.355179 5.452349 3.720052 4.424307 20 H 2.029523 1.075277 2.033270 4.588302 6.123366 21 H 4.249297 5.388168 6.034187 3.044867 1.765025 22 H 4.916994 6.202810 6.956090 2.374361 2.439824 23 C 6.458763 5.624342 4.300200 8.632437 10.082692 24 C 7.607222 6.615201 5.297850 9.944627 11.427103 25 C 7.931667 6.869042 5.610317 10.421118 11.690703 26 C 8.262734 7.089359 5.929014 10.886703 12.176007 27 P 9.149798 7.980929 6.955938 11.819249 12.856143 28 H 5.094545 4.074765 2.814712 7.607531 8.916004 29 H 5.066354 4.034469 2.771103 7.461572 9.182583 30 H 6.666680 5.941613 4.658589 8.627031 10.215736 31 H 6.712658 5.990987 4.704845 8.780548 10.003649 32 H 7.615140 6.552771 5.279507 9.992807 11.647136 33 H 8.521361 7.590426 6.264430 10.747641 12.220769 34 H 8.155552 7.182096 5.942149 10.569272 11.642657 35 H 8.277483 7.047361 5.928467 10.924992 12.380572 36 O 10.546543 9.349253 8.331686 13.234703 14.300468 37 O 8.416865 7.220180 6.385394 11.132911 12.115104 38 O 9.169385 8.130017 7.099759 11.719674 12.510228 39 H 10.086747 9.064415 8.039653 12.612791 13.331458 40 H 9.117363 7.919972 7.171831 11.834260 12.756469 16 17 18 19 20 16 H 0.000000 17 C 7.451391 0.000000 18 H 6.558248 2.123212 0.000000 19 H 4.224577 6.593753 4.751049 0.000000 20 H 4.693267 4.699794 5.189565 6.363707 0.000000 21 H 1.767211 7.967549 6.645521 3.259810 6.086677 22 H 3.546691 8.994341 7.560335 3.368660 6.877293 23 C 8.677654 1.525391 2.517319 7.267522 6.222369 24 C 9.952375 2.555334 4.039165 8.788369 7.027723 25 C 10.102644 3.142156 4.793121 9.439314 7.161121 26 C 10.531908 3.853181 5.760338 10.305647 7.184571 27 P 11.142631 5.254090 7.062415 11.379049 7.957910 28 H 7.337570 1.083637 2.821506 7.021908 4.497473 29 H 7.757765 1.084451 2.842791 7.031618 4.448260 30 H 8.936008 2.142469 2.495096 7.069128 6.611509 31 H 8.599524 2.150313 2.491239 7.084848 6.664790 32 H 10.190245 2.776702 4.471360 9.137089 6.861844 33 H 10.793699 3.470042 4.592121 9.302623 8.055467 34 H 10.050409 3.530510 4.839960 9.349037 7.547525 35 H 10.761692 4.016070 6.058670 10.582798 7.048441 36 O 12.583088 6.556117 8.393081 12.800287 9.269487 37 O 10.377084 5.325255 7.191943 11.164550 7.023477 38 O 10.805261 5.362380 6.821294 10.950415 8.247984 39 H 11.629452 6.251387 7.640582 11.748945 9.180650 40 H 11.010945 6.257935 8.126541 12.012871 7.632411 21 22 23 24 25 21 H 0.000000 22 H 2.848453 0.000000 23 C 8.983350 9.998433 0.000000 24 C 10.382196 11.437633 1.535072 0.000000 25 C 10.633694 11.999416 2.539907 1.504076 0.000000 26 C 11.248939 12.638370 3.627764 2.509598 1.323016 27 P 11.931921 13.602087 5.156823 4.177528 2.749317 28 H 7.979394 9.285087 2.162784 2.816093 2.842354 29 H 8.412172 9.190847 2.153688 2.785304 3.506747 30 H 9.129847 9.868849 1.086729 2.143760 3.451567 31 H 8.758712 9.984067 1.088130 2.157453 2.748463 32 H 10.736650 11.606937 2.163476 1.085386 2.135565 33 H 11.099945 12.110479 2.141531 1.087748 2.110277 34 H 10.470757 12.022590 2.836786 2.199313 1.077418 35 H 11.571891 12.776115 3.935138 2.756373 2.091331 36 O 13.389654 15.042357 6.314410 5.127725 3.798418 37 O 11.355164 13.054741 5.672774 4.957367 3.669038 38 O 11.430682 13.320697 5.150094 4.453287 2.963293 39 H 12.213546 14.169481 5.921313 5.150860 3.680521 40 H 12.052858 13.797655 6.617410 5.850643 4.546434 26 27 28 29 30 26 C 0.000000 27 P 1.778359 0.000000 28 H 3.357905 4.504471 0.000000 29 H 3.961106 5.469527 1.741275 0.000000 30 H 4.519420 6.135072 3.048713 2.494116 0.000000 31 H 3.981701 5.274578 2.507978 3.048826 1.745928 32 H 2.637110 4.414210 3.120904 2.566115 2.508438 33 H 3.154448 4.706153 3.820663 3.733438 2.393970 34 H 2.072941 2.895808 3.133793 4.149494 3.789300 35 H 1.077620 2.436915 3.652264 3.825902 4.687089 36 O 2.783037 1.458620 5.886575 6.683808 7.213940 37 O 2.631507 1.593182 4.418433 5.431441 6.682558 38 O 2.670802 1.597173 4.558380 5.870721 6.181282 39 H 3.392337 2.130864 5.480777 6.773586 6.918836 40 H 3.441099 2.139773 5.343778 6.322268 7.619862 31 32 33 34 35 31 H 0.000000 32 H 3.056174 0.000000 33 H 2.496072 1.744885 0.000000 34 H 2.610112 3.076047 2.545500 0.000000 35 H 4.530030 2.433196 3.441115 3.039958 0.000000 36 O 6.461334 5.258024 5.457238 3.972364 3.154862 37 O 5.878345 5.042138 5.721034 3.909947 2.939842 38 O 4.933059 5.028045 4.877060 2.503032 3.642861 39 H 5.638560 5.747813 5.428390 3.145312 4.331136 40 H 6.819361 5.890034 6.573763 4.761920 3.649297 36 37 38 39 40 36 O 0.000000 37 O 2.544023 0.000000 38 O 2.538281 2.534955 0.000000 39 H 2.532642 3.169545 0.950992 0.000000 40 H 2.585932 0.951297 3.061007 3.479753 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.031017 -0.761096 0.099144 2 6 0 -6.107805 -1.850827 1.157859 3 8 0 -7.046692 0.184583 0.244750 4 7 0 -0.431540 1.327231 -0.150047 5 6 0 -1.388750 0.436088 -0.442600 6 6 0 -2.708462 0.592842 0.010177 7 7 0 -3.332230 1.556052 0.776687 8 6 0 -4.548568 1.156536 0.854878 9 7 0 -4.790524 -0.017414 0.184643 10 6 0 -3.596891 -0.385946 -0.361684 11 7 0 -3.325128 -1.463289 -1.096607 12 6 0 -2.064251 -1.496621 -1.456607 13 7 0 -1.096477 -0.628625 -1.180608 14 1 0 -6.054987 -1.203725 -0.888540 15 1 0 -7.036385 -2.407077 1.058981 16 1 0 -5.285704 -2.545853 1.040398 17 6 0 0.948169 1.202679 -0.575323 18 1 0 -0.702728 2.102849 0.410711 19 1 0 -5.335958 1.665776 1.367064 20 1 0 -1.765050 -2.337627 -2.056114 21 1 0 -6.067293 -1.413177 2.149090 22 1 0 -7.885407 -0.253575 0.288050 23 6 0 1.742683 2.414534 -0.098908 24 6 0 3.212337 2.386792 -0.541394 25 6 0 4.012432 1.294668 0.113860 26 6 0 4.710853 0.373735 -0.529926 27 15 0 5.702773 -0.868152 0.267804 28 1 0 1.372005 0.285443 -0.183774 29 1 0 0.989843 1.131958 -1.656663 30 1 0 1.281732 3.317328 -0.490656 31 1 0 1.691533 2.480776 0.985998 32 1 0 3.275450 2.298018 -1.621301 33 1 0 3.666028 3.339338 -0.276783 34 1 0 4.003763 1.287393 1.191218 35 1 0 4.734895 0.351159 -1.607042 36 8 0 7.142792 -0.855392 0.035950 37 8 0 5.010590 -2.221056 -0.210484 38 8 0 5.338452 -0.735457 1.817198 39 1 0 6.125129 -0.724251 2.351428 40 1 0 5.637294 -2.931881 -0.293768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6594436 0.0744022 0.0705581 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.8153371731 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000730 0.000018 0.000080 Ang= -0.08 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40021507 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075800 -0.000045528 -0.000060059 2 6 -0.000002419 -0.000016416 0.000028297 3 8 0.000020815 -0.000030744 0.000025094 4 7 -0.000039972 -0.000042024 -0.000053989 5 6 0.000069544 0.000043965 -0.000028126 6 6 -0.000014114 0.000007413 -0.000091087 7 7 0.000044809 -0.000007802 0.000013754 8 6 0.000033313 -0.000036909 0.000025780 9 7 0.000044114 0.000080935 0.000092540 10 6 -0.000031091 -0.000037703 -0.000040763 11 7 0.000003049 0.000031847 0.000042170 12 6 -0.000069842 -0.000071988 -0.000054962 13 7 -0.000009426 0.000003641 0.000014177 14 1 0.000007917 0.000040044 0.000013508 15 1 -0.000003473 0.000005258 0.000003319 16 1 -0.000002118 0.000004870 0.000001364 17 6 0.000052421 -0.000002215 0.000024778 18 1 0.000025687 0.000032596 0.000033362 19 1 -0.000003593 -0.000001432 0.000018127 20 1 -0.000005288 0.000029768 0.000025547 21 1 0.000003696 0.000000140 -0.000005672 22 1 -0.000010033 -0.000006093 -0.000026048 23 6 -0.000004904 -0.000023245 -0.000006025 24 6 0.000002195 0.000021476 -0.000017902 25 6 -0.000030307 0.000032270 0.000019629 26 6 -0.000108421 -0.000317239 -0.000116605 27 15 0.000204527 0.000264131 0.000186251 28 1 -0.000028019 0.000012301 0.000000016 29 1 0.000007067 0.000000379 0.000020858 30 1 0.000000412 0.000006967 0.000002911 31 1 0.000009843 0.000002650 -0.000008175 32 1 -0.000003123 0.000008190 0.000000524 33 1 0.000000619 0.000001493 0.000010445 34 1 -0.000032617 0.000000662 -0.000008222 35 1 0.000040949 0.000002183 0.000023179 36 8 -0.000039474 -0.000002315 0.000027655 37 8 -0.000029932 -0.000016850 -0.000093949 38 8 -0.000031047 0.000037494 -0.000053285 39 1 0.000002086 -0.000020033 -0.000017432 40 1 0.000001952 0.000007862 0.000029017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317239 RMS 0.000057071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299985 RMS 0.000029203 Search for a local minimum. Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -9.69D-06 DEPred=-5.15D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 3.6124D+00 1.1187D-01 Trust test= 1.88D+00 RLast= 3.73D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00088 0.00211 0.00248 0.00276 0.00302 Eigenvalues --- 0.00376 0.00997 0.01334 0.01385 0.01538 Eigenvalues --- 0.01675 0.01704 0.01852 0.01971 0.02077 Eigenvalues --- 0.02219 0.02311 0.02449 0.02734 0.02864 Eigenvalues --- 0.03103 0.03235 0.03423 0.03493 0.04029 Eigenvalues --- 0.04538 0.04744 0.05116 0.05383 0.05465 Eigenvalues --- 0.05598 0.05642 0.05694 0.06453 0.07803 Eigenvalues --- 0.08358 0.08586 0.09230 0.09566 0.10700 Eigenvalues --- 0.12196 0.12569 0.12893 0.13008 0.14620 Eigenvalues --- 0.15252 0.15811 0.15943 0.15996 0.16000 Eigenvalues --- 0.16004 0.16029 0.16079 0.16194 0.16316 Eigenvalues --- 0.16667 0.18861 0.19602 0.20810 0.21109 Eigenvalues --- 0.21773 0.21858 0.21989 0.22123 0.22164 Eigenvalues --- 0.22727 0.23738 0.24039 0.24870 0.25020 Eigenvalues --- 0.25384 0.26223 0.27681 0.28129 0.28463 Eigenvalues --- 0.28955 0.32496 0.33639 0.33707 0.33749 Eigenvalues --- 0.33769 0.33790 0.33820 0.33834 0.33849 Eigenvalues --- 0.33909 0.34101 0.36427 0.38252 0.38463 Eigenvalues --- 0.38484 0.38506 0.39389 0.40830 0.41207 Eigenvalues --- 0.41669 0.42202 0.43688 0.44352 0.46295 Eigenvalues --- 0.47894 0.48879 0.49642 0.49724 0.51391 Eigenvalues --- 0.53239 0.56856 0.59823 0.60698 0.62121 Eigenvalues --- 0.65351 0.68222 0.70022 0.73140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.17925085D-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: 1.48867 0.17447 -1.77080 1.47929 -0.37163 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00444251 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87480 0.00001 -0.00001 0.00004 0.00003 2.87483 R2 2.63690 0.00003 -0.00011 0.00013 0.00003 2.63693 R3 2.73795 -0.00003 0.00024 -0.00022 0.00002 2.73797 R4 2.04581 -0.00001 -0.00001 -0.00002 -0.00004 2.04577 R5 2.05403 -0.00000 0.00007 -0.00006 0.00002 2.05405 R6 2.04641 0.00000 0.00006 -0.00002 0.00004 2.04646 R7 2.04904 -0.00001 0.00003 -0.00003 0.00000 2.04904 R8 1.79006 -0.00001 0.00013 -0.00008 0.00005 1.79011 R9 2.53250 0.00000 0.00025 -0.00013 0.00012 2.53262 R10 2.73845 -0.00001 -0.00014 0.00006 -0.00008 2.73837 R11 1.87985 -0.00001 -0.00003 0.00002 -0.00002 1.87983 R12 2.65318 0.00002 0.00067 -0.00038 0.00029 2.65346 R13 2.50963 -0.00006 -0.00123 0.00069 -0.00054 2.50910 R14 2.60782 0.00003 -0.00006 0.00008 0.00002 2.60784 R15 2.59493 -0.00002 -0.00055 0.00032 -0.00023 2.59470 R16 2.42387 0.00002 0.00044 -0.00027 0.00018 2.42405 R17 2.59514 -0.00004 -0.00061 0.00034 -0.00027 2.59487 R18 2.01913 0.00002 0.00001 0.00002 0.00003 2.01916 R19 2.57658 0.00005 0.00029 -0.00014 0.00015 2.57673 R20 2.51741 -0.00002 0.00034 -0.00022 0.00012 2.51753 R21 2.47873 0.00002 -0.00069 0.00041 -0.00027 2.47846 R22 2.51140 -0.00004 0.00062 -0.00039 0.00023 2.51163 R23 2.03198 -0.00001 -0.00012 0.00006 -0.00006 2.03192 R24 2.88257 0.00001 -0.00006 0.00009 0.00003 2.88260 R25 2.04778 -0.00001 0.00016 -0.00007 0.00008 2.04786 R26 2.04932 -0.00002 0.00003 -0.00007 -0.00004 2.04928 R27 2.90087 0.00003 0.00007 0.00002 0.00009 2.90096 R28 2.05362 -0.00001 0.00007 -0.00008 -0.00001 2.05361 R29 2.05627 -0.00001 0.00008 -0.00003 0.00004 2.05631 R30 2.84229 -0.00002 0.00008 -0.00007 0.00001 2.84230 R31 2.05108 -0.00000 0.00006 -0.00003 0.00003 2.05111 R32 2.05555 0.00000 0.00003 -0.00003 0.00000 2.05555 R33 2.50014 0.00000 -0.00002 -0.00001 -0.00003 2.50011 R34 2.03602 -0.00000 -0.00008 0.00004 -0.00004 2.03599 R35 3.36061 0.00030 0.00181 -0.00049 0.00132 3.36193 R36 2.03641 -0.00002 -0.00008 0.00001 -0.00007 2.03634 R37 2.75639 -0.00000 0.00018 -0.00008 0.00010 2.75649 R38 3.01068 -0.00002 0.00067 -0.00037 0.00030 3.01098 R39 3.01822 -0.00007 -0.00014 -0.00009 -0.00023 3.01799 R40 1.79769 -0.00000 0.00013 -0.00010 0.00004 1.79773 R41 1.79711 -0.00002 0.00006 -0.00004 0.00002 1.79713 A1 1.95639 -0.00002 0.00002 -0.00005 -0.00003 1.95636 A2 1.94962 -0.00000 -0.00026 0.00016 -0.00011 1.94952 A3 1.91870 0.00001 0.00009 -0.00007 0.00002 1.91872 A4 1.84334 0.00002 0.00005 0.00014 0.00018 1.84352 A5 1.93497 0.00000 0.00023 -0.00008 0.00014 1.93511 A6 1.85736 -0.00001 -0.00014 -0.00008 -0.00022 1.85714 A7 1.92452 0.00001 0.00018 -0.00006 0.00012 1.92465 A8 1.92404 0.00000 -0.00006 0.00004 -0.00002 1.92402 A9 1.92324 -0.00000 -0.00001 0.00001 -0.00000 1.92323 A10 1.88623 -0.00000 -0.00001 0.00003 0.00001 1.88624 A11 1.89825 -0.00000 -0.00008 0.00002 -0.00006 1.89820 A12 1.90693 -0.00000 -0.00002 -0.00003 -0.00006 1.90688 A13 1.91321 0.00000 -0.00020 0.00014 -0.00006 1.91315 A14 2.16377 -0.00000 -0.00021 0.00010 -0.00010 2.16367 A15 2.03399 -0.00001 0.00012 -0.00012 0.00001 2.03400 A16 2.08518 0.00001 0.00003 0.00001 0.00005 2.08523 A17 2.12556 -0.00000 -0.00043 0.00023 -0.00021 2.12535 A18 2.09120 -0.00001 0.00022 -0.00012 0.00010 2.09130 A19 2.06643 0.00001 0.00021 -0.00011 0.00010 2.06653 A20 2.32118 0.00003 0.00013 -0.00004 0.00009 2.32127 A21 2.02777 0.00002 -0.00009 0.00007 -0.00002 2.02775 A22 1.93423 -0.00005 -0.00004 -0.00003 -0.00007 1.93416 A23 1.81841 0.00005 0.00001 0.00004 0.00005 1.81846 A24 1.98623 -0.00003 -0.00010 0.00003 -0.00007 1.98617 A25 2.18903 0.00001 -0.00046 0.00025 -0.00021 2.18882 A26 2.10777 0.00002 0.00058 -0.00029 0.00029 2.10806 A27 2.23754 -0.00002 0.00017 -0.00015 0.00002 2.23756 A28 2.19834 0.00002 -0.00006 0.00012 0.00006 2.19840 A29 1.84665 0.00001 0.00001 0.00001 0.00002 1.84667 A30 1.83924 0.00002 0.00013 -0.00006 0.00007 1.83931 A31 2.20664 -0.00004 -0.00025 0.00012 -0.00013 2.20651 A32 2.23729 0.00001 0.00012 -0.00006 0.00006 2.23735 A33 1.94772 0.00000 0.00030 -0.00019 0.00011 1.94783 A34 2.24773 0.00003 -0.00018 0.00016 -0.00003 2.24771 A35 2.02681 -0.00000 0.00037 -0.00022 0.00015 2.02695 A36 2.00865 -0.00003 -0.00018 0.00006 -0.00012 2.00852 A37 2.07005 -0.00003 0.00001 -0.00005 -0.00004 2.07001 A38 1.91343 0.00001 0.00015 -0.00003 0.00012 1.91354 A39 1.91676 0.00001 0.00028 0.00004 0.00032 1.91708 A40 1.91221 -0.00001 -0.00017 -0.00009 -0.00025 1.91196 A41 1.93466 -0.00001 -0.00016 0.00008 -0.00008 1.93458 A42 1.92114 -0.00001 0.00006 -0.00015 -0.00009 1.92105 A43 1.86509 0.00000 -0.00017 0.00015 -0.00002 1.86507 A44 1.97608 0.00002 -0.00013 0.00005 -0.00008 1.97600 A45 1.90336 -0.00001 0.00008 -0.00010 -0.00002 1.90334 A46 1.91270 -0.00000 0.00001 0.00005 0.00006 1.91275 A47 1.89356 -0.00001 0.00032 -0.00014 0.00018 1.89374 A48 1.91081 -0.00001 -0.00007 0.00002 -0.00006 1.91075 A49 1.86388 0.00000 -0.00021 0.00013 -0.00007 1.86380 A50 1.97885 0.00001 -0.00028 0.00013 -0.00014 1.97871 A51 1.92191 -0.00000 0.00020 -0.00011 0.00009 1.92200 A52 1.88954 0.00000 0.00026 -0.00012 0.00014 1.88967 A53 1.92105 0.00000 -0.00004 0.00006 0.00003 1.92107 A54 1.88389 -0.00001 0.00004 -0.00008 -0.00004 1.88385 A55 1.86440 0.00000 -0.00018 0.00011 -0.00007 1.86433 A56 2.18250 0.00001 -0.00010 0.00010 -0.00000 2.18250 A57 2.02222 -0.00002 0.00013 -0.00015 -0.00002 2.02220 A58 2.07845 0.00001 -0.00003 0.00005 0.00002 2.07847 A59 2.16792 -0.00006 -0.00029 -0.00005 -0.00034 2.16758 A60 2.10917 0.00004 0.00066 -0.00020 0.00045 2.10962 A61 2.00567 0.00001 -0.00032 0.00022 -0.00010 2.00556 A62 2.06377 -0.00001 0.00010 0.00006 0.00015 2.06392 A63 1.78853 -0.00002 -0.00024 0.00014 -0.00011 1.78842 A64 1.82338 0.00002 -0.00029 -0.00006 -0.00036 1.82303 A65 1.96995 0.00001 -0.00028 -0.00007 -0.00034 1.96960 A66 1.95915 -0.00004 0.00045 -0.00033 0.00012 1.95927 A67 1.83659 0.00007 0.00024 0.00034 0.00058 1.83717 A68 1.95475 -0.00000 -0.00046 0.00010 -0.00037 1.95438 A69 1.93611 -0.00002 0.00092 -0.00047 0.00045 1.93656 D1 1.09803 -0.00001 0.00014 -0.00012 0.00002 1.09805 D2 -3.10386 -0.00001 0.00020 -0.00010 0.00010 -3.10376 D3 -0.99767 -0.00001 0.00012 -0.00011 0.00001 -0.99766 D4 -3.12024 0.00001 0.00004 0.00012 0.00016 -3.12008 D5 -1.03895 0.00001 0.00009 0.00015 0.00024 -1.03871 D6 1.06724 0.00001 0.00002 0.00013 0.00015 1.06740 D7 -1.06245 -0.00000 -0.00024 0.00007 -0.00016 -1.06262 D8 1.01884 -0.00000 -0.00018 0.00010 -0.00008 1.01876 D9 3.12503 -0.00000 -0.00026 0.00008 -0.00017 3.12486 D10 -0.91224 -0.00001 -0.00133 -0.00041 -0.00175 -0.91398 D11 -3.03914 -0.00002 -0.00105 -0.00067 -0.00172 -3.04086 D12 1.23912 -0.00001 -0.00103 -0.00061 -0.00163 1.23749 D13 -1.64328 0.00002 0.00087 0.00109 0.00196 -1.64131 D14 1.45389 0.00005 0.00474 0.00076 0.00551 1.45940 D15 0.48798 0.00001 0.00078 0.00121 0.00199 0.48996 D16 -2.69804 0.00004 0.00465 0.00088 0.00553 -2.69251 D17 2.54569 0.00002 0.00100 0.00114 0.00214 2.54783 D18 -0.64032 0.00005 0.00487 0.00081 0.00568 -0.63464 D19 3.12518 0.00000 -0.00077 0.00017 -0.00060 3.12458 D20 -0.01729 -0.00001 -0.00055 -0.00055 -0.00110 -0.01839 D21 0.00775 0.00001 0.00059 0.00067 0.00126 0.00901 D22 -3.13473 -0.00000 0.00081 -0.00005 0.00076 -3.13397 D23 3.11231 -0.00003 -0.00183 -0.00101 -0.00284 3.10946 D24 -1.04122 -0.00002 -0.00176 -0.00091 -0.00266 -1.04388 D25 1.00229 -0.00001 -0.00189 -0.00076 -0.00265 0.99964 D26 -0.05411 -0.00003 -0.00323 -0.00153 -0.00476 -0.05886 D27 2.07555 -0.00003 -0.00315 -0.00142 -0.00458 2.07098 D28 -2.16413 -0.00002 -0.00328 -0.00127 -0.00456 -2.16869 D29 -0.00251 -0.00001 0.00000 -0.00040 -0.00040 -0.00291 D30 3.13715 -0.00000 0.00042 -0.00053 -0.00011 3.13704 D31 3.13995 0.00000 -0.00021 0.00031 0.00010 3.14005 D32 -0.00357 0.00001 0.00020 0.00018 0.00038 -0.00319 D33 -3.14115 0.00001 0.00009 0.00027 0.00036 -3.14079 D34 -0.00041 -0.00000 0.00030 -0.00043 -0.00013 -0.00053 D35 3.14087 -0.00000 -0.00043 0.00028 -0.00015 3.14073 D36 0.00113 -0.00001 -0.00083 0.00040 -0.00042 0.00071 D37 -3.13864 0.00000 -0.00012 -0.00003 -0.00015 -3.13879 D38 0.00810 -0.00001 -0.00014 -0.00002 -0.00017 0.00793 D39 0.00145 0.00001 0.00020 -0.00013 0.00007 0.00152 D40 -3.13501 0.00000 0.00018 -0.00013 0.00005 -3.13495 D41 -0.00340 0.00001 0.00116 -0.00053 0.00062 -0.00277 D42 -3.12643 0.00001 0.00012 0.00002 0.00014 -3.12629 D43 3.10862 0.00002 0.00218 0.00020 0.00238 3.11100 D44 0.00440 -0.00000 -0.00107 0.00047 -0.00060 0.00380 D45 -0.05058 0.00002 0.00315 -0.00032 0.00283 -0.04774 D46 3.12838 -0.00000 -0.00010 -0.00005 -0.00015 3.12824 D47 -3.10860 -0.00003 -0.00270 0.00010 -0.00261 -3.11121 D48 0.02773 -0.00002 -0.00268 0.00009 -0.00259 0.02514 D49 -0.00328 -0.00000 0.00046 -0.00018 0.00029 -0.00300 D50 3.13305 0.00000 0.00049 -0.00018 0.00030 3.13335 D51 -0.00743 -0.00001 -0.00041 0.00011 -0.00029 -0.00773 D52 3.14046 -0.00002 -0.00044 0.00012 -0.00031 3.14015 D53 0.00276 0.00003 0.00103 -0.00041 0.00062 0.00338 D54 -3.13956 -0.00003 -0.00121 0.00066 -0.00056 -3.14012 D55 0.00089 -0.00002 -0.00103 0.00060 -0.00043 0.00046 D56 -3.13998 0.00004 0.00120 -0.00046 0.00074 -3.13924 D57 -3.11237 0.00001 -0.00029 0.00011 -0.00018 -3.11255 D58 -1.00250 0.00001 0.00009 -0.00011 -0.00002 -1.00251 D59 1.03210 0.00001 -0.00011 0.00002 -0.00009 1.03201 D60 1.05189 -0.00001 -0.00063 0.00003 -0.00060 1.05129 D61 -3.12142 -0.00001 -0.00026 -0.00018 -0.00044 -3.12186 D62 -1.08683 -0.00001 -0.00045 -0.00006 -0.00051 -1.08734 D63 -1.00776 -0.00000 -0.00036 -0.00011 -0.00047 -1.00824 D64 1.10211 -0.00000 0.00001 -0.00033 -0.00031 1.10180 D65 3.13671 -0.00001 -0.00018 -0.00020 -0.00038 3.13633 D66 -1.18146 -0.00002 -0.00306 0.00031 -0.00275 -1.18421 D67 0.97947 -0.00001 -0.00315 0.00041 -0.00275 0.97672 D68 3.01192 -0.00001 -0.00311 0.00041 -0.00270 3.00922 D69 2.98631 -0.00001 -0.00330 0.00051 -0.00279 2.98352 D70 -1.13594 -0.00001 -0.00339 0.00060 -0.00279 -1.13873 D71 0.89651 -0.00000 -0.00335 0.00061 -0.00274 0.89377 D72 0.95830 -0.00001 -0.00319 0.00042 -0.00277 0.95553 D73 3.11923 -0.00000 -0.00329 0.00051 -0.00277 3.11646 D74 -1.13150 -0.00000 -0.00324 0.00052 -0.00273 -1.13423 D75 2.18060 -0.00001 -0.00169 0.00019 -0.00150 2.17910 D76 -0.96702 -0.00001 -0.00147 -0.00014 -0.00161 -0.96863 D77 0.01920 -0.00001 -0.00172 0.00018 -0.00154 0.01767 D78 -3.12842 -0.00002 -0.00151 -0.00014 -0.00165 -3.13007 D79 -2.00956 -0.00001 -0.00151 0.00006 -0.00145 -2.01101 D80 1.12600 -0.00001 -0.00130 -0.00026 -0.00156 1.12444 D81 3.09623 0.00000 0.00114 -0.00093 0.00021 3.09644 D82 -0.01226 0.00000 -0.00052 0.00017 -0.00034 -0.01260 D83 -0.03915 0.00001 0.00091 -0.00059 0.00032 -0.03883 D84 3.13555 0.00001 -0.00074 0.00051 -0.00023 3.13531 D85 -2.03528 0.00004 0.00301 0.00134 0.00435 -2.03093 D86 2.06977 0.00006 0.00351 0.00127 0.00479 2.07456 D87 0.15743 -0.00002 0.00343 0.00088 0.00431 0.16174 D88 1.07498 0.00004 0.00459 0.00029 0.00488 1.07986 D89 -1.10316 0.00006 0.00509 0.00023 0.00532 -1.09784 D90 -3.01550 -0.00001 0.00501 -0.00017 0.00485 -3.01066 D91 2.58587 -0.00000 -0.00317 -0.00008 -0.00325 2.58262 D92 0.34715 0.00003 -0.00295 -0.00021 -0.00316 0.34400 D93 -1.79498 0.00003 -0.00350 0.00001 -0.00349 -1.79847 D94 -2.31993 0.00002 -0.00718 0.00099 -0.00618 -2.32611 D95 -0.06284 -0.00002 -0.00697 0.00080 -0.00617 -0.06901 D96 2.08622 0.00001 -0.00688 0.00074 -0.00614 2.08008 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.015767 0.001800 NO RMS Displacement 0.004445 0.001200 NO Predicted change in Energy=-1.541284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723674 -4.139332 2.003302 2 6 0 7.623072 -3.357414 2.948835 3 8 0 6.274522 -5.331692 2.572235 4 7 0 2.540236 -0.478757 -0.205294 5 6 0 3.774734 -0.999242 -0.169891 6 6 0 4.131622 -1.993687 0.754962 7 7 0 3.436969 -2.639824 1.757154 8 6 0 4.294292 -3.449107 2.262631 9 7 0 5.528290 -3.394806 1.662774 10 6 0 5.425121 -2.449073 0.685938 11 7 0 6.365598 -2.034259 -0.161553 12 6 0 5.911406 -1.107738 -0.971129 13 7 0 4.695350 -0.574283 -1.027104 14 1 0 7.242295 -4.327695 1.071892 15 1 0 8.521493 -3.927268 3.171490 16 1 0 7.922898 -2.422037 2.492841 17 6 0 2.126441 0.562087 -1.124675 18 1 0 1.891382 -0.827765 0.463091 19 1 0 4.105059 -4.130721 3.063425 20 1 0 6.612292 -0.720897 -1.688946 21 1 0 7.101606 -3.151783 3.877009 22 1 0 7.013469 -5.826573 2.898423 23 6 0 0.648784 0.875753 -0.912525 24 6 0 0.112449 1.943736 -1.876033 25 6 0 0.688888 3.311312 -1.631678 26 6 0 1.303967 4.050054 -2.540672 27 15 0 1.919519 5.692712 -2.244340 28 1 0 2.733748 1.447160 -0.975719 29 1 0 2.294393 0.233335 -2.144333 30 1 0 0.069902 -0.033783 -1.048957 31 1 0 0.488189 1.199529 0.113854 32 1 0 0.290276 1.642744 -2.903593 33 1 0 -0.965970 2.007130 -1.748785 34 1 0 0.573888 3.698201 -0.632740 35 1 0 1.439876 3.689072 -3.546856 36 8 0 1.332588 6.796171 -2.996414 37 8 0 3.482309 5.527053 -2.506993 38 8 0 1.777349 5.892972 -0.666284 39 1 0 1.383329 6.734623 -0.464355 40 1 0 3.869696 6.320094 -2.861987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521297 0.000000 3 O 1.395401 2.420369 0.000000 4 N 5.981543 6.638555 6.723878 0.000000 5 C 4.824850 5.486085 5.704237 1.340203 0.000000 6 C 3.588994 4.343162 4.363116 2.397835 1.404152 7 N 3.620986 4.411178 3.995274 3.053776 2.553253 8 C 2.538810 3.400008 2.749780 4.241502 3.491266 9 N 1.448869 2.458346 2.266166 4.574001 3.488889 10 C 2.505727 3.282800 3.548111 3.605412 2.357590 11 N 3.040748 3.606452 4.284268 4.129757 2.789965 12 C 4.324069 4.832903 5.525311 3.513817 2.284540 13 N 5.099710 5.667934 6.171059 2.308465 1.327757 14 H 1.082577 2.146940 2.048321 6.209258 4.964333 15 H 2.154480 1.086955 2.716687 7.685723 6.501529 16 H 2.151020 1.082939 3.345077 6.326873 5.130473 17 C 7.281630 7.884727 8.100021 1.449084 2.462972 18 H 6.057208 6.740201 6.629159 0.994765 1.994263 19 H 2.825080 3.603824 2.527878 5.144904 4.513270 20 H 5.032972 5.429725 6.287383 4.340679 3.230595 21 H 2.151479 1.084305 2.671799 6.679548 5.663825 22 H 1.931840 2.543797 0.947285 7.631645 6.573209 23 C 8.399846 9.026101 9.073304 2.431556 3.720037 24 C 9.785768 10.382244 10.520935 3.814970 4.998437 25 C 10.253966 10.655323 11.116371 4.452717 5.499104 26 C 10.820673 11.177493 11.784116 5.243328 6.100876 27 P 11.738461 11.891357 12.794645 6.529168 7.247580 28 H 7.483513 7.898831 8.430770 2.083304 2.778109 29 H 7.479413 8.199308 8.310052 2.080237 2.758455 30 H 8.393123 9.169473 8.926264 2.648079 3.928187 31 H 8.423463 8.928012 9.065436 2.670093 3.964402 32 H 9.944779 10.631198 10.697600 4.104132 5.157001 33 H 10.535073 11.163225 11.178293 4.566780 5.831419 34 H 10.305121 10.597188 11.149353 4.636402 5.703124 35 H 10.954756 11.405213 11.924397 5.454139 6.231833 36 O 13.177488 13.342093 14.230868 7.885007 8.644175 37 O 11.148462 11.218098 12.308832 6.500391 6.938306 38 O 11.499562 11.524374 12.518212 6.433773 7.192952 39 H 12.363313 12.346395 13.369390 7.310157 8.100506 40 H 11.883426 11.895698 13.079681 7.419559 7.799299 6 7 8 9 10 6 C 0.000000 7 N 1.380009 0.000000 8 C 2.101850 1.282750 0.000000 9 N 2.176681 2.225427 1.373145 0.000000 10 C 1.373055 2.266415 2.182843 1.363549 0.000000 11 N 2.415015 3.553170 3.488376 2.424942 1.332219 12 C 2.632855 3.989192 4.307466 3.509259 2.186669 13 N 2.346968 3.688100 4.387234 3.985548 2.642332 14 H 3.901836 4.218885 3.298559 2.038930 2.642026 15 H 5.371156 5.432333 4.350160 3.393966 4.236809 16 H 4.192551 4.551069 3.778181 2.714671 3.082940 17 C 3.753101 4.502739 5.680061 5.916033 4.819408 18 H 2.542289 2.710534 3.985442 4.610426 3.894304 19 H 3.145889 2.091760 1.068494 2.128139 3.197335 20 H 3.707615 5.063652 5.332093 4.422543 3.167971 21 H 4.461970 4.264440 3.252019 2.727127 3.672511 22 H 5.252664 4.924349 3.667492 3.105813 4.338830 23 C 4.810858 5.221154 6.486583 6.977064 6.035142 24 C 6.211215 6.727668 7.981172 8.387760 7.354247 25 C 6.759548 7.379171 8.594641 8.901980 7.809307 26 C 7.442019 8.232587 9.394210 9.536237 8.344673 27 P 8.542245 9.367272 10.465428 10.529566 9.336190 28 H 4.097406 4.966544 6.074177 6.181888 5.018487 29 H 4.091570 4.978165 6.081225 6.173780 5.000720 30 H 4.857254 5.099300 6.362117 6.960170 6.125509 31 H 4.886947 5.112375 6.380712 6.993546 6.165458 32 H 6.431531 7.068566 8.285466 8.582855 7.482935 33 H 6.946994 7.298744 8.575099 9.110162 8.162822 34 H 6.854253 7.353870 8.562044 8.951326 7.941181 35 H 7.618719 8.495636 9.635944 9.697252 8.454321 36 O 9.958364 10.773246 11.890961 11.965281 10.760254 37 O 8.223351 9.213191 10.197062 10.058458 8.808400 38 O 8.352361 9.024190 10.108807 10.283817 9.204588 39 H 9.231644 9.850523 10.937025 11.149471 10.099481 40 H 9.070274 10.089789 11.039894 10.844523 9.586730 11 12 13 14 15 11 N 0.000000 12 C 1.311542 0.000000 13 N 2.381269 1.329098 0.000000 14 H 2.747696 4.038975 4.998082 0.000000 15 H 4.397789 5.650096 6.596217 2.490984 0.000000 16 H 3.101832 4.215752 5.120672 2.472620 1.756303 17 C 5.063504 4.139790 2.810720 7.409915 8.916728 18 H 4.675940 4.277378 3.185462 6.422804 7.803891 19 H 4.461577 5.355272 5.452442 3.721189 4.422438 20 H 2.029460 1.075244 2.033273 4.585644 6.127782 21 H 4.254475 5.394361 6.040191 3.044872 1.764997 22 H 4.915774 6.201239 6.954854 2.373859 2.440504 23 C 6.458645 5.624311 4.300049 8.630653 10.086017 24 C 7.606955 6.615002 5.297554 9.942626 11.430582 25 C 7.934825 6.873066 5.613831 10.421654 11.696888 26 C 8.264332 7.091882 5.931008 10.885818 12.180277 27 P 9.154874 7.987638 6.961474 11.821079 12.863176 28 H 5.096418 4.077381 2.817224 7.607145 8.920864 29 H 5.064396 4.032080 2.768580 7.458473 9.183973 30 H 6.665222 5.939917 4.656972 8.624321 10.217671 31 H 6.713954 5.992659 4.706208 8.779863 10.008355 32 H 7.612402 6.549556 5.276465 9.989053 11.648373 33 H 8.520799 7.589826 6.263789 10.745317 12.224489 34 H 8.162538 7.190318 5.949462 10.573005 11.652656 35 H 8.275236 7.045449 5.926504 10.921055 12.381200 36 O 10.551972 9.356235 8.337261 13.236923 14.307884 37 O 8.425431 7.230481 6.394360 11.138311 12.125293 38 O 9.173209 8.135927 7.104245 11.719595 12.515954 39 H 10.089995 9.069892 8.044021 12.611995 13.335992 40 H 9.127819 7.932000 7.181986 11.841673 12.769122 16 17 18 19 20 16 H 0.000000 17 C 7.455893 0.000000 18 H 6.560546 2.123192 0.000000 19 H 4.221500 6.593751 4.750960 0.000000 20 H 4.700948 4.699714 5.189381 6.363816 0.000000 21 H 1.767193 7.972574 6.648483 3.255692 6.093316 22 H 3.547171 8.993516 7.560072 3.370754 6.875524 23 C 8.682435 1.525406 2.517607 7.267654 6.222182 24 C 9.957417 2.555319 4.039471 8.788528 7.027320 25 C 10.110087 3.143541 4.792287 9.439178 7.165801 26 C 10.537290 3.853236 5.758539 10.304228 7.187887 27 P 11.150364 5.255453 7.060284 11.377557 7.966490 28 H 7.343628 1.083681 2.820468 7.021961 4.500251 29 H 7.761086 1.084430 2.843767 7.031660 4.445468 30 H 8.939667 2.142463 2.496896 7.069589 6.609432 31 H 8.605244 2.150385 2.490149 7.084722 6.666541 32 H 10.193177 2.775585 4.472306 9.137328 6.857846 33 H 10.799115 3.469966 4.592765 9.303006 8.054549 34 H 10.061538 3.533785 4.839526 9.350018 7.556873 35 H 10.763511 4.014520 6.056844 10.580557 7.046527 36 O 12.591245 6.557241 8.390758 12.798641 9.278526 37 O 10.387743 5.329172 7.192786 11.166467 7.035828 38 O 10.811439 5.361932 6.815922 10.945473 8.256256 39 H 11.634234 6.252074 7.635967 11.743456 9.188387 40 H 11.023950 6.261935 8.127838 12.016049 7.646790 21 22 23 24 25 21 H 0.000000 22 H 2.849544 0.000000 23 C 8.988859 9.997685 0.000000 24 C 10.387980 11.436661 1.535119 0.000000 25 C 10.641437 12.000962 2.539831 1.504080 0.000000 26 C 11.254586 12.638430 3.627164 2.509589 1.323001 27 P 11.939432 13.604788 5.156705 4.178035 2.749704 28 H 7.986077 9.286128 2.162771 2.815735 2.843730 29 H 8.415752 9.188120 2.153621 2.785379 3.509189 30 H 9.134108 9.866679 1.086726 2.143932 3.451430 31 H 8.765417 9.984949 1.088153 2.157470 2.747142 32 H 10.740496 11.604111 2.163597 1.085402 2.135598 33 H 11.106292 12.109289 2.141676 1.087749 2.110251 34 H 10.481948 12.027412 2.837271 2.199284 1.077397 35 H 11.574379 12.773177 3.934500 2.756793 2.091553 36 O 13.397287 15.045104 6.313599 5.127389 3.797511 37 O 11.365605 13.061104 5.675014 4.959257 3.671360 38 O 11.436643 13.321855 5.148474 4.453296 2.963393 39 H 12.218312 14.170053 5.921720 5.153694 3.682926 40 H 12.065478 13.806054 6.619330 5.851625 4.547963 26 27 28 29 30 26 C 0.000000 27 P 1.779057 0.000000 28 H 3.356846 4.505229 0.000000 29 H 3.963001 5.473147 1.741282 0.000000 30 H 4.519497 6.135371 3.048710 2.493905 0.000000 31 H 3.979635 5.272426 2.508192 3.048822 1.745896 32 H 2.637124 4.414895 3.118575 2.565033 2.509777 33 H 3.154875 4.706925 3.820878 3.732663 2.393348 34 H 2.072925 2.895868 3.138443 4.153355 3.788792 35 H 1.077584 2.437454 3.648427 3.826146 4.687854 36 O 2.783824 1.458672 5.887137 6.687445 7.213545 37 O 2.632078 1.593343 4.421614 5.437474 6.685304 38 O 2.670911 1.597053 4.558036 5.872261 6.179663 39 H 3.394745 2.131062 5.481094 6.776364 6.919405 40 H 3.440827 2.139692 5.347323 6.328131 7.622156 31 32 33 34 35 31 H 0.000000 32 H 3.056238 0.000000 33 H 2.497242 1.744853 0.000000 34 H 2.609235 3.076055 2.544885 0.000000 35 H 4.528170 2.433686 3.442395 3.040081 0.000000 36 O 6.458264 5.258597 5.456634 3.969886 3.157303 37 O 5.878865 5.043236 5.722929 3.913622 2.937860 38 O 4.929396 5.028059 4.878255 2.503290 3.642631 39 H 5.636742 5.750815 5.433061 3.146967 4.333635 40 H 6.819853 5.889956 6.574537 4.765103 3.646279 36 37 38 39 40 36 O 0.000000 37 O 2.543913 0.000000 38 O 2.538323 2.535546 0.000000 39 H 2.533315 3.168014 0.951002 0.000000 40 H 2.584886 0.951316 3.062917 3.478864 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.032205 -0.759497 0.099748 2 6 0 -6.112865 -1.850057 1.157347 3 8 0 -7.046484 0.187847 0.244391 4 7 0 -0.431181 1.325044 -0.149409 5 6 0 -1.389267 0.435212 -0.443370 6 6 0 -2.708277 0.591320 0.012135 7 7 0 -3.330223 1.552193 0.783065 8 6 0 -4.546842 1.153303 0.861621 9 7 0 -4.790416 -0.018308 0.188179 10 6 0 -3.597835 -0.385608 -0.361465 11 7 0 -3.327795 -1.460599 -1.100573 12 6 0 -2.067784 -1.493210 -1.463137 13 7 0 -1.098914 -0.626751 -1.185575 14 1 0 -6.054973 -1.201175 -0.888369 15 1 0 -7.042216 -2.404656 1.056364 16 1 0 -5.291710 -2.546388 1.040797 17 6 0 0.947896 1.200803 -0.576671 18 1 0 -0.700898 2.098375 0.415187 19 1 0 -5.332970 1.661517 1.376791 20 1 0 -1.769841 -2.332517 -2.065585 21 1 0 -6.073394 -1.413370 2.149044 22 1 0 -7.886172 -0.248830 0.284217 23 6 0 1.743009 2.412727 -0.101383 24 6 0 3.212089 2.384925 -0.545932 25 6 0 4.013801 1.295119 0.111210 26 6 0 4.710651 0.371936 -0.531024 27 15 0 5.704530 -0.867576 0.269511 28 1 0 1.372744 0.283571 -0.186090 29 1 0 0.987766 1.130390 -1.658079 30 1 0 1.281374 3.315476 -0.492421 31 1 0 1.693437 2.479014 0.983617 32 1 0 3.273812 2.293293 -1.625697 33 1 0 3.665568 3.338465 -0.284557 34 1 0 4.007837 1.291726 1.188586 35 1 0 4.732098 0.344981 -1.608057 36 8 0 7.144814 -0.852589 0.039117 37 8 0 5.015557 -2.222439 -0.208405 38 8 0 5.338208 -0.733171 1.818162 39 1 0 6.123797 -0.725147 2.354062 40 1 0 5.644503 -2.931167 -0.292870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6595092 0.0743549 0.0705371 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.6420127434 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000017 0.000025 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) = -1377.40021734 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077326 0.000024257 -0.000034649 2 6 0.000005402 -0.000020845 0.000028765 3 8 0.000037150 -0.000029648 0.000025461 4 7 0.000013566 -0.000056441 -0.000045441 5 6 -0.000154093 -0.000097548 0.000125376 6 6 -0.000051651 0.000063477 -0.000030489 7 7 0.000051266 -0.000082177 0.000010954 8 6 -0.000095256 0.000108408 0.000032332 9 7 0.000114679 0.000015887 -0.000038900 10 6 0.000037497 -0.000056073 -0.000048325 11 7 0.000034225 -0.000087671 0.000064414 12 6 -0.000105644 0.000104626 0.000005577 13 7 0.000176492 0.000032215 -0.000114298 14 1 0.000008527 0.000027252 0.000013065 15 1 -0.000012155 0.000006420 -0.000001574 16 1 -0.000004247 -0.000002161 0.000003617 17 6 0.000030465 0.000029744 -0.000010886 18 1 0.000022409 0.000039500 0.000046028 19 1 0.000015759 -0.000011674 0.000005763 20 1 0.000005385 -0.000008469 -0.000021745 21 1 0.000005551 0.000002410 -0.000006343 22 1 -0.000030557 0.000004686 -0.000027903 23 6 -0.000019971 -0.000035261 -0.000002604 24 6 -0.000001497 0.000026608 -0.000004874 25 6 -0.000045375 0.000013469 -0.000038817 26 6 0.000083546 0.000037899 0.000023813 27 15 0.000055210 -0.000031786 -0.000002222 28 1 -0.000027389 0.000003718 0.000009055 29 1 0.000008114 0.000001078 0.000029840 30 1 0.000011501 0.000007777 -0.000010110 31 1 0.000005392 -0.000000150 -0.000017213 32 1 -0.000000118 0.000000832 0.000014478 33 1 0.000006404 -0.000001758 0.000022939 34 1 -0.000017614 -0.000002341 0.000006141 35 1 0.000008470 -0.000012144 0.000007504 36 8 0.000020430 -0.000021186 0.000061266 37 8 -0.000110495 0.000025290 -0.000064364 38 8 0.000001363 0.000024302 -0.000006161 39 1 -0.000008014 -0.000029305 -0.000044141 40 1 0.000002600 -0.000013219 0.000034675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176492 RMS 0.000047189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162139 RMS 0.000024131 Search for a local minimum. Step number 22 out of a maximum of 216 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 15 16 17 18 19 20 21 22 DE= -2.27D-06 DEPred=-1.54D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 3.6124D+00 7.3901D-02 Trust test= 1.47D+00 RLast= 2.46D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00092 0.00209 0.00251 0.00264 0.00302 Eigenvalues --- 0.00341 0.00504 0.01333 0.01391 0.01539 Eigenvalues --- 0.01703 0.01734 0.01853 0.01985 0.02086 Eigenvalues --- 0.02219 0.02325 0.02456 0.02739 0.02862 Eigenvalues --- 0.03111 0.03275 0.03413 0.03463 0.04028 Eigenvalues --- 0.04536 0.04745 0.05124 0.05383 0.05466 Eigenvalues --- 0.05598 0.05641 0.05696 0.06453 0.08003 Eigenvalues --- 0.08359 0.08586 0.09224 0.09595 0.10643 Eigenvalues --- 0.12179 0.12542 0.12870 0.12971 0.14661 Eigenvalues --- 0.15208 0.15912 0.15984 0.15998 0.16003 Eigenvalues --- 0.16004 0.16058 0.16160 0.16270 0.16382 Eigenvalues --- 0.16664 0.18801 0.19717 0.20789 0.21056 Eigenvalues --- 0.21776 0.21926 0.21987 0.22131 0.22199 Eigenvalues --- 0.22662 0.23913 0.24048 0.24944 0.25049 Eigenvalues --- 0.25414 0.26224 0.28093 0.28200 0.28491 Eigenvalues --- 0.28980 0.32499 0.33553 0.33694 0.33749 Eigenvalues --- 0.33765 0.33793 0.33821 0.33829 0.33856 Eigenvalues --- 0.33908 0.34048 0.35935 0.38252 0.38464 Eigenvalues --- 0.38486 0.38504 0.40294 0.41135 0.41438 Eigenvalues --- 0.41576 0.43370 0.44309 0.44412 0.47720 Eigenvalues --- 0.48081 0.48893 0.49645 0.49738 0.51728 Eigenvalues --- 0.53371 0.58312 0.59925 0.61745 0.62254 Eigenvalues --- 0.66887 0.68232 0.70806 0.76950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.07368190D-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: 0.81151 0.52498 0.17483 -1.23421 0.72289 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00237684 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87483 0.00000 -0.00002 0.00003 0.00001 2.87485 R2 2.63693 0.00002 -0.00011 0.00011 -0.00000 2.63692 R3 2.73797 -0.00006 0.00026 -0.00023 0.00004 2.73800 R4 2.04577 -0.00001 -0.00000 -0.00002 -0.00002 2.04575 R5 2.05405 -0.00001 0.00008 -0.00006 0.00002 2.05406 R6 2.04646 -0.00000 0.00006 -0.00003 0.00003 2.04649 R7 2.04904 -0.00001 0.00003 -0.00003 0.00000 2.04904 R8 1.79011 -0.00004 0.00013 -0.00009 0.00004 1.79015 R9 2.53262 -0.00003 0.00023 -0.00015 0.00008 2.53270 R10 2.73837 0.00001 -0.00012 0.00007 -0.00005 2.73832 R11 1.87983 0.00000 -0.00003 0.00002 -0.00001 1.87982 R12 2.65346 -0.00005 0.00061 -0.00040 0.00021 2.65367 R13 2.50910 0.00016 -0.00111 0.00072 -0.00039 2.50871 R14 2.60784 0.00001 -0.00008 0.00008 -0.00000 2.60784 R15 2.59470 0.00005 -0.00049 0.00033 -0.00017 2.59453 R16 2.42405 -0.00008 0.00042 -0.00028 0.00013 2.42418 R17 2.59487 0.00005 -0.00054 0.00034 -0.00020 2.59467 R18 2.01916 0.00001 0.00000 0.00002 0.00002 2.01918 R19 2.57673 -0.00003 0.00025 -0.00015 0.00010 2.57684 R20 2.51753 -0.00003 0.00032 -0.00023 0.00010 2.51763 R21 2.47846 0.00009 -0.00064 0.00044 -0.00021 2.47825 R22 2.51163 -0.00006 0.00059 -0.00041 0.00018 2.51181 R23 2.03192 0.00001 -0.00011 0.00007 -0.00004 2.03187 R24 2.88260 0.00000 -0.00006 0.00007 0.00000 2.88260 R25 2.04786 -0.00001 0.00013 -0.00008 0.00005 2.04791 R26 2.04928 -0.00003 0.00006 -0.00007 -0.00001 2.04927 R27 2.90096 0.00001 0.00005 0.00001 0.00005 2.90101 R28 2.05361 -0.00001 0.00008 -0.00007 0.00001 2.05362 R29 2.05631 -0.00002 0.00008 -0.00005 0.00003 2.05634 R30 2.84230 -0.00002 0.00007 -0.00006 0.00001 2.84231 R31 2.05111 -0.00001 0.00006 -0.00004 0.00002 2.05113 R32 2.05555 -0.00000 0.00003 -0.00003 0.00000 2.05555 R33 2.50011 0.00001 -0.00002 0.00000 -0.00002 2.50009 R34 2.03599 0.00001 -0.00007 0.00004 -0.00003 2.03596 R35 3.36193 -0.00006 0.00144 -0.00062 0.00082 3.36275 R36 2.03634 -0.00000 -0.00005 0.00002 -0.00004 2.03630 R37 2.75649 -0.00006 0.00015 -0.00009 0.00006 2.75655 R38 3.01098 -0.00010 0.00057 -0.00039 0.00018 3.01116 R39 3.01799 -0.00005 -0.00000 -0.00008 -0.00009 3.01791 R40 1.79773 -0.00002 0.00013 -0.00009 0.00004 1.79776 R41 1.79713 -0.00003 0.00007 -0.00006 0.00002 1.79715 A1 1.95636 -0.00001 0.00003 -0.00005 -0.00002 1.95634 A2 1.94952 0.00002 -0.00025 0.00017 -0.00008 1.94944 A3 1.91872 0.00000 0.00008 -0.00006 0.00002 1.91875 A4 1.84352 0.00000 0.00002 0.00008 0.00009 1.84361 A5 1.93511 0.00000 0.00021 -0.00011 0.00010 1.93521 A6 1.85714 -0.00001 -0.00010 -0.00002 -0.00012 1.85702 A7 1.92465 -0.00000 0.00016 -0.00007 0.00008 1.92473 A8 1.92402 -0.00000 -0.00005 0.00003 -0.00002 1.92400 A9 1.92323 0.00000 -0.00000 0.00001 0.00000 1.92323 A10 1.88624 0.00000 -0.00002 0.00003 0.00000 1.88625 A11 1.89820 -0.00000 -0.00007 0.00003 -0.00004 1.89816 A12 1.90688 -0.00000 -0.00001 -0.00002 -0.00003 1.90684 A13 1.91315 0.00001 -0.00018 0.00013 -0.00005 1.91310 A14 2.16367 0.00001 -0.00018 0.00011 -0.00007 2.16360 A15 2.03400 -0.00001 0.00013 -0.00012 0.00002 2.03402 A16 2.08523 0.00000 0.00002 0.00000 0.00003 2.08525 A17 2.12535 0.00001 -0.00039 0.00024 -0.00014 2.12521 A18 2.09130 0.00001 0.00020 -0.00013 0.00007 2.09138 A19 2.06653 -0.00002 0.00019 -0.00012 0.00007 2.06660 A20 2.32127 0.00000 0.00009 -0.00003 0.00005 2.32132 A21 2.02775 0.00001 -0.00010 0.00008 -0.00002 2.02772 A22 1.93416 -0.00001 0.00002 -0.00005 -0.00003 1.93414 A23 1.81846 0.00001 -0.00005 0.00007 0.00001 1.81848 A24 1.98617 0.00001 -0.00005 0.00001 -0.00003 1.98613 A25 2.18882 0.00001 -0.00046 0.00030 -0.00016 2.18866 A26 2.10806 -0.00002 0.00052 -0.00032 0.00020 2.10825 A27 2.23756 -0.00003 0.00017 -0.00015 0.00002 2.23758 A28 2.19840 0.00003 -0.00008 0.00011 0.00003 2.19843 A29 1.84667 0.00000 -0.00001 0.00002 0.00000 1.84667 A30 1.83931 -0.00001 0.00009 -0.00005 0.00004 1.83935 A31 2.20651 0.00002 -0.00020 0.00011 -0.00009 2.20643 A32 2.23735 -0.00001 0.00011 -0.00006 0.00004 2.23739 A33 1.94783 -0.00002 0.00027 -0.00019 0.00009 1.94792 A34 2.24771 0.00002 -0.00019 0.00016 -0.00004 2.24767 A35 2.02695 -0.00001 0.00033 -0.00022 0.00011 2.02706 A36 2.00852 -0.00001 -0.00013 0.00006 -0.00007 2.00845 A37 2.07001 -0.00001 0.00004 -0.00005 -0.00001 2.07000 A38 1.91354 -0.00000 0.00010 -0.00004 0.00006 1.91361 A39 1.91708 0.00001 0.00012 0.00004 0.00016 1.91724 A40 1.91196 -0.00001 -0.00003 -0.00008 -0.00012 1.91184 A41 1.93458 -0.00000 -0.00015 0.00009 -0.00006 1.93452 A42 1.92105 -0.00000 0.00013 -0.00015 -0.00002 1.92103 A43 1.86507 0.00001 -0.00018 0.00015 -0.00003 1.86504 A44 1.97600 0.00001 -0.00010 0.00005 -0.00004 1.97595 A45 1.90334 -0.00001 0.00010 -0.00010 0.00000 1.90334 A46 1.91275 -0.00000 0.00001 0.00001 0.00003 1.91278 A47 1.89374 -0.00000 0.00023 -0.00012 0.00011 1.89385 A48 1.91075 -0.00001 -0.00005 0.00002 -0.00003 1.91072 A49 1.86380 0.00001 -0.00021 0.00015 -0.00006 1.86374 A50 1.97871 0.00002 -0.00027 0.00016 -0.00010 1.97861 A51 1.92200 -0.00001 0.00020 -0.00014 0.00006 1.92207 A52 1.88967 -0.00001 0.00021 -0.00013 0.00008 1.88976 A53 1.92107 -0.00000 -0.00003 0.00004 0.00001 1.92108 A54 1.88385 -0.00001 0.00006 -0.00007 -0.00000 1.88385 A55 1.86433 0.00001 -0.00017 0.00012 -0.00005 1.86429 A56 2.18250 0.00002 -0.00011 0.00010 -0.00001 2.18249 A57 2.02220 -0.00002 0.00017 -0.00016 0.00001 2.02221 A58 2.07847 0.00000 -0.00006 0.00006 0.00000 2.07847 A59 2.16758 -0.00002 -0.00018 -0.00001 -0.00019 2.16739 A60 2.10962 -0.00000 0.00053 -0.00025 0.00029 2.10991 A61 2.00556 0.00002 -0.00031 0.00023 -0.00008 2.00548 A62 2.06392 0.00003 -0.00014 0.00010 -0.00004 2.06389 A63 1.78842 -0.00002 -0.00028 0.00017 -0.00012 1.78830 A64 1.82303 -0.00001 0.00006 -0.00007 -0.00002 1.82301 A65 1.96960 -0.00001 0.00013 -0.00013 -0.00000 1.96960 A66 1.95927 -0.00004 0.00034 -0.00029 0.00005 1.95932 A67 1.83717 0.00005 -0.00015 0.00030 0.00014 1.83731 A68 1.95438 0.00001 -0.00023 0.00009 -0.00013 1.95425 A69 1.93656 -0.00007 0.00079 -0.00054 0.00025 1.93681 D1 1.09805 -0.00000 0.00011 -0.00011 0.00001 1.09806 D2 -3.10376 -0.00000 0.00015 -0.00010 0.00005 -3.10370 D3 -0.99766 -0.00001 0.00010 -0.00010 0.00000 -0.99765 D4 -3.12008 0.00000 -0.00001 0.00007 0.00006 -3.12002 D5 -1.03871 0.00000 0.00002 0.00008 0.00011 -1.03860 D6 1.06740 0.00000 -0.00002 0.00008 0.00005 1.06745 D7 -1.06262 0.00000 -0.00024 0.00012 -0.00012 -1.06274 D8 1.01876 0.00000 -0.00020 0.00012 -0.00008 1.01868 D9 3.12486 -0.00000 -0.00025 0.00012 -0.00013 3.12473 D10 -0.91398 -0.00000 -0.00090 -0.00018 -0.00108 -0.91506 D11 -3.04086 -0.00002 -0.00062 -0.00042 -0.00104 -3.04189 D12 1.23749 -0.00001 -0.00061 -0.00038 -0.00100 1.23649 D13 -1.64131 0.00003 0.00060 0.00066 0.00126 -1.64006 D14 1.45940 0.00003 0.00340 -0.00004 0.00336 1.46276 D15 0.48996 0.00002 0.00050 0.00074 0.00125 0.49121 D16 -2.69251 0.00003 0.00330 0.00004 0.00335 -2.68916 D17 2.54783 0.00002 0.00070 0.00065 0.00135 2.54918 D18 -0.63464 0.00003 0.00350 -0.00005 0.00345 -0.63119 D19 3.12458 -0.00001 -0.00039 0.00010 -0.00029 3.12429 D20 -0.01839 -0.00000 -0.00005 -0.00033 -0.00038 -0.01878 D21 0.00901 0.00001 -0.00000 0.00047 0.00047 0.00948 D22 -3.13397 0.00001 0.00033 0.00004 0.00038 -3.13359 D23 3.10946 -0.00002 -0.00084 -0.00070 -0.00153 3.10793 D24 -1.04388 -0.00002 -0.00088 -0.00059 -0.00146 -1.04535 D25 0.99964 -0.00001 -0.00104 -0.00043 -0.00147 0.99817 D26 -0.05886 -0.00003 -0.00123 -0.00109 -0.00231 -0.06118 D27 2.07098 -0.00003 -0.00127 -0.00098 -0.00224 2.06873 D28 -2.16869 -0.00002 -0.00143 -0.00082 -0.00225 -2.17094 D29 -0.00291 0.00000 0.00013 -0.00023 -0.00009 -0.00300 D30 3.13704 -0.00000 0.00045 -0.00037 0.00007 3.13711 D31 3.14005 0.00000 -0.00020 0.00020 -0.00000 3.14005 D32 -0.00319 -0.00000 0.00011 0.00005 0.00016 -0.00302 D33 -3.14079 -0.00000 -0.00003 0.00014 0.00011 -3.14068 D34 -0.00053 -0.00000 0.00030 -0.00028 0.00002 -0.00051 D35 3.14073 0.00001 -0.00039 0.00028 -0.00011 3.14062 D36 0.00071 0.00001 -0.00069 0.00042 -0.00027 0.00044 D37 -3.13879 -0.00000 -0.00008 -0.00001 -0.00010 -3.13888 D38 0.00793 0.00000 -0.00008 -0.00001 -0.00009 0.00784 D39 0.00152 -0.00000 0.00016 -0.00013 0.00004 0.00155 D40 -3.13495 -0.00000 0.00017 -0.00012 0.00004 -3.13491 D41 -0.00277 -0.00001 0.00099 -0.00057 0.00041 -0.00236 D42 -3.12629 0.00000 0.00008 -0.00000 0.00008 -3.12621 D43 3.11100 0.00002 0.00143 -0.00007 0.00136 3.11237 D44 0.00380 0.00001 -0.00092 0.00051 -0.00040 0.00339 D45 -0.04774 0.00000 0.00228 -0.00060 0.00168 -0.04607 D46 3.12824 -0.00000 -0.00007 -0.00002 -0.00009 3.12814 D47 -3.11121 -0.00001 -0.00189 0.00037 -0.00152 -3.11272 D48 0.02514 -0.00001 -0.00190 0.00037 -0.00153 0.02362 D49 -0.00300 -0.00000 0.00041 -0.00021 0.00020 -0.00280 D50 3.13335 -0.00001 0.00040 -0.00021 0.00019 3.13354 D51 -0.00773 0.00001 -0.00036 0.00019 -0.00018 -0.00790 D52 3.14015 0.00001 -0.00036 0.00019 -0.00017 3.13998 D53 0.00338 -0.00001 0.00088 -0.00047 0.00042 0.00380 D54 -3.14012 0.00002 -0.00108 0.00066 -0.00042 -3.14054 D55 0.00046 0.00001 -0.00089 0.00053 -0.00035 0.00010 D56 -3.13924 -0.00002 0.00106 -0.00058 0.00047 -3.13877 D57 -3.11255 0.00001 -0.00002 -0.00011 -0.00014 -3.11269 D58 -1.00251 0.00000 0.00028 -0.00031 -0.00002 -1.00254 D59 1.03201 0.00001 0.00010 -0.00018 -0.00008 1.03193 D60 1.05129 -0.00000 -0.00015 -0.00019 -0.00034 1.05095 D61 -3.12186 -0.00000 0.00016 -0.00038 -0.00023 -3.12209 D62 -1.08734 -0.00000 -0.00003 -0.00026 -0.00029 -1.08762 D63 -1.00824 -0.00001 0.00008 -0.00034 -0.00026 -1.00849 D64 1.10180 -0.00001 0.00039 -0.00053 -0.00015 1.10166 D65 3.13633 -0.00001 0.00020 -0.00040 -0.00020 3.13612 D66 -1.18421 -0.00000 -0.00208 0.00052 -0.00157 -1.18577 D67 0.97672 0.00000 -0.00217 0.00059 -0.00158 0.97515 D68 3.00922 -0.00000 -0.00214 0.00059 -0.00155 3.00767 D69 2.98352 0.00000 -0.00232 0.00070 -0.00162 2.98191 D70 -1.13873 0.00000 -0.00240 0.00077 -0.00163 -1.14036 D71 0.89377 0.00000 -0.00237 0.00077 -0.00160 0.89216 D72 0.95553 -0.00000 -0.00217 0.00058 -0.00159 0.95394 D73 3.11646 0.00000 -0.00225 0.00065 -0.00160 3.11486 D74 -1.13423 -0.00000 -0.00223 0.00065 -0.00158 -1.13580 D75 2.17910 -0.00001 -0.00176 0.00047 -0.00128 2.17782 D76 -0.96863 -0.00001 -0.00153 0.00029 -0.00124 -0.96987 D77 0.01767 -0.00001 -0.00180 0.00050 -0.00130 0.01637 D78 -3.13007 -0.00000 -0.00157 0.00032 -0.00126 -3.13133 D79 -2.01101 -0.00001 -0.00161 0.00037 -0.00125 -2.01225 D80 1.12444 -0.00001 -0.00139 0.00018 -0.00120 1.12324 D81 3.09644 -0.00001 0.00124 -0.00092 0.00033 3.09676 D82 -0.01260 0.00001 -0.00035 0.00021 -0.00014 -0.01274 D83 -0.03883 -0.00001 0.00101 -0.00073 0.00028 -0.03855 D84 3.13531 0.00000 -0.00058 0.00040 -0.00018 3.13513 D85 -2.03093 0.00003 0.00011 0.00138 0.00149 -2.02944 D86 2.07456 0.00004 0.00027 0.00135 0.00162 2.07617 D87 0.16174 -0.00000 0.00052 0.00099 0.00151 0.16325 D88 1.07986 0.00002 0.00164 0.00030 0.00194 1.08179 D89 -1.09784 0.00003 0.00179 0.00028 0.00206 -1.09578 D90 -3.01066 -0.00001 0.00204 -0.00008 0.00196 -3.00870 D91 2.58262 0.00002 -0.00028 -0.00030 -0.00059 2.58203 D92 0.34400 0.00000 0.00001 -0.00047 -0.00045 0.34355 D93 -1.79847 0.00002 -0.00038 -0.00023 -0.00060 -1.79907 D94 -2.32611 0.00001 -0.00256 0.00118 -0.00137 -2.32748 D95 -0.06901 0.00002 -0.00247 0.00106 -0.00141 -0.07041 D96 2.08008 0.00001 -0.00220 0.00092 -0.00129 2.07880 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008685 0.001800 NO RMS Displacement 0.002378 0.001200 NO Predicted change in Energy=-2.852437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723483 -4.139486 2.003605 2 6 0 7.624070 -3.359437 2.949561 3 8 0 6.273422 -5.331991 2.571514 4 7 0 2.540905 -0.477745 -0.204910 5 6 0 3.775088 -0.999134 -0.170223 6 6 0 4.132184 -1.992534 0.755841 7 7 0 3.438182 -2.636498 1.759879 8 6 0 4.295400 -3.445899 2.265522 9 7 0 5.528734 -3.393308 1.664387 10 6 0 5.425163 -2.449019 0.686120 11 7 0 6.364989 -2.036216 -0.163153 12 6 0 5.910611 -1.110863 -0.973782 13 7 0 4.694876 -0.576368 -1.029090 14 1 0 7.241437 -4.327283 1.071723 15 1 0 8.522069 -3.930341 3.171274 16 1 0 7.924565 -2.423848 2.494409 17 6 0 2.126976 0.562254 -1.125141 18 1 0 1.892706 -0.824939 0.465044 19 1 0 4.106330 -4.126126 3.067546 20 1 0 6.611018 -0.725385 -1.692766 21 1 0 7.103216 -3.154263 3.878183 22 1 0 7.012161 -5.828344 2.895996 23 6 0 0.649256 0.875898 -0.913381 24 6 0 0.112961 1.943169 -1.877746 25 6 0 0.687720 3.311351 -1.632788 26 6 0 1.304406 4.050047 -2.540718 27 15 0 1.918394 5.693568 -2.243323 28 1 0 2.734095 1.447636 -0.977054 29 1 0 2.295016 0.232563 -2.144476 30 1 0 0.070503 -0.033827 -1.049130 31 1 0 0.488486 1.200436 0.112746 32 1 0 0.292362 1.642261 -2.905068 33 1 0 -0.965685 2.005503 -1.751894 34 1 0 0.570032 3.698709 -0.634360 35 1 0 1.443289 3.688804 -3.546380 36 8 0 1.331153 6.796692 -2.995705 37 8 0 3.481610 5.529192 -2.504803 38 8 0 1.774595 5.893257 -0.665388 39 1 0 1.380766 6.734974 -0.463320 40 1 0 3.868456 6.322540 -2.859751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521304 0.000000 3 O 1.395401 2.420359 0.000000 4 N 5.981627 6.640287 6.723387 0.000000 5 C 4.824974 5.488055 5.703722 1.340246 0.000000 6 C 3.589033 4.344434 4.362746 2.397873 1.404263 7 N 3.620992 4.411309 3.995375 3.053804 2.553382 8 C 2.538749 3.399328 2.750190 4.241608 3.491452 9 N 1.448888 2.458304 2.266260 4.574047 3.489002 10 C 2.505810 3.284391 3.547645 3.605385 2.357591 11 N 3.040906 3.609043 4.283564 4.129673 2.789835 12 C 4.324136 4.835768 5.524371 3.513819 2.284436 13 N 5.099833 5.670566 6.170260 2.308375 1.327552 14 H 1.082566 2.146954 2.048381 6.208360 4.963323 15 H 2.154554 1.086963 2.716753 7.687221 6.503184 16 H 2.151024 1.082954 3.345074 6.329095 5.133053 17 C 7.281710 7.886756 8.099408 1.449055 2.462941 18 H 6.057210 6.741294 6.628831 0.994759 1.994310 19 H 2.825180 3.602253 2.529120 5.144921 4.513418 20 H 5.033080 5.432836 6.286404 4.340606 3.230413 21 H 2.151489 1.084308 2.671787 6.682072 5.666622 22 H 1.931822 2.544170 0.947306 7.631295 6.572793 23 C 8.399947 9.028201 9.072685 2.431586 3.720061 24 C 9.785836 10.384474 10.520226 3.814985 4.998396 25 C 10.255183 10.658813 11.116816 4.453131 5.500111 26 C 10.820616 11.179525 11.783407 5.242692 6.100635 27 P 11.739431 11.894440 12.794995 6.528993 7.248263 28 H 7.484349 7.901779 8.431045 2.083415 2.778727 29 H 7.478818 8.200640 8.308583 2.080124 2.757783 30 H 8.392721 9.170910 8.925011 2.648141 3.927880 31 H 8.424091 8.930651 9.065519 2.670135 3.964837 32 H 9.943993 10.632385 10.696085 4.103805 5.156135 33 H 10.535083 11.165579 11.177448 4.566820 5.831334 34 H 10.308304 10.602895 11.151674 4.638052 5.705921 35 H 10.952850 11.405131 11.921978 5.452550 6.229967 36 O 13.178404 13.345185 14.231125 7.884762 8.644714 37 O 11.149835 11.221310 12.309692 6.500594 6.939412 38 O 11.500911 11.528077 12.518913 6.433422 7.193901 39 H 12.364636 12.350050 13.370114 7.309993 8.101550 40 H 11.885176 11.899304 13.080925 7.419868 7.800589 6 7 8 9 10 6 C 0.000000 7 N 1.380008 0.000000 8 C 2.101916 1.282821 0.000000 9 N 2.176689 2.225374 1.373041 0.000000 10 C 1.372966 2.266319 2.182807 1.363603 0.000000 11 N 2.414928 3.553111 3.488390 2.425061 1.332270 12 C 2.632820 3.989156 4.307480 3.509318 2.186686 13 N 2.346940 3.688057 4.387284 3.985635 2.642363 14 H 3.901063 4.218656 3.298655 2.038851 2.641101 15 H 5.372198 5.432493 4.349689 3.393990 4.238058 16 H 4.194140 4.551087 3.777276 2.714553 3.085053 17 C 3.753118 4.502735 5.680137 5.916071 4.819385 18 H 2.542262 2.710505 3.985485 4.610383 3.894196 19 H 3.145928 2.091747 1.068503 2.128171 3.197374 20 H 3.707554 5.063595 5.332103 4.422626 3.168006 21 H 4.463818 4.264712 3.251086 2.727092 3.674575 22 H 5.252425 4.924629 3.668014 3.105933 4.338427 23 C 4.810923 5.221240 6.486734 6.977127 6.035127 24 C 6.211255 6.727760 7.981324 8.387806 7.354197 25 C 6.760257 7.379169 8.594918 8.902765 7.810414 26 C 7.441532 8.231526 9.393359 9.535794 8.344518 27 P 8.542365 9.366183 10.464689 10.529770 9.337065 28 H 4.097846 4.966557 6.074427 6.182390 5.019154 29 H 4.091219 4.978185 6.081176 6.173435 5.000097 30 H 4.857128 5.099577 6.362304 6.959997 6.125082 31 H 4.887245 5.112320 6.380868 6.993867 6.165879 32 H 6.431035 7.068641 8.285451 8.582334 7.482035 33 H 6.947035 7.298956 8.575339 9.110192 8.162696 34 H 6.856517 7.354829 8.563475 8.953751 7.944213 35 H 7.616879 8.493846 9.634144 9.695321 8.452351 36 O 9.958432 10.772197 11.890246 11.965460 10.761037 37 O 8.223831 9.212377 10.196594 10.059019 8.809724 38 O 8.352473 9.022536 10.107647 10.284050 9.205801 39 H 9.231795 9.848861 10.935806 11.149657 10.100697 40 H 9.070971 10.089127 11.039616 10.845370 9.588367 11 12 13 14 15 11 N 0.000000 12 C 1.311433 0.000000 13 N 2.381235 1.329193 0.000000 14 H 2.746282 4.037393 4.996773 0.000000 15 H 4.399898 5.652491 6.598454 2.491124 0.000000 16 H 3.105667 4.219987 5.124365 2.472603 1.756326 17 C 5.063421 4.139822 2.810658 7.408880 8.918510 18 H 4.675804 4.277327 3.185339 6.422102 7.804848 19 H 4.461690 5.355331 5.452485 3.721918 4.421294 20 H 2.029414 1.075221 2.033290 4.584047 6.130476 21 H 4.257629 5.398088 6.043755 3.044881 1.764982 22 H 4.915023 6.200259 6.954089 2.373547 2.440905 23 C 6.458549 5.624297 4.299942 8.629633 10.087890 24 C 7.606786 6.614908 5.297380 9.941484 11.432577 25 C 7.936478 6.875235 5.615703 10.421819 11.700348 26 C 8.264678 7.092771 5.931612 10.884747 12.182286 27 P 9.156903 7.990608 6.963858 11.821242 12.866468 28 H 5.097357 4.078747 2.818504 7.606793 8.923671 29 H 5.063367 4.030861 2.767270 7.456756 9.184942 30 H 6.664463 5.939069 4.656133 8.622880 10.218786 31 H 6.714561 5.993504 4.706862 8.779388 10.010890 32 H 7.610919 6.547845 5.274821 9.986989 11.649202 33 H 8.520468 7.589508 6.263422 10.744014 12.226582 34 H 8.166574 7.195066 5.953691 10.575202 11.658479 35 H 8.273162 7.043581 5.924632 10.918014 12.380928 36 O 10.553820 9.358902 8.339318 13.237003 14.311190 37 O 8.428084 7.234252 6.397469 11.139027 12.128761 38 O 9.176083 8.139989 7.107487 11.720211 12.520042 39 H 10.092886 9.073986 8.047307 12.612587 13.340068 40 H 9.130888 7.936168 7.185348 11.842813 12.773056 16 17 18 19 20 16 H 0.000000 17 C 7.458552 0.000000 18 H 6.561871 2.123177 0.000000 19 H 4.219616 6.593738 4.750892 0.000000 20 H 4.705594 4.699664 5.189270 6.363888 0.000000 21 H 1.767187 7.975508 6.650164 3.253149 6.097309 22 H 3.547443 8.993015 7.559920 3.372066 6.874433 23 C 8.685129 1.525408 2.517751 7.267694 6.222069 24 C 9.960308 2.555307 4.039627 8.788586 7.027100 25 C 10.114257 3.144312 4.791846 9.439073 7.168284 26 C 10.539939 3.852943 5.757273 10.303067 7.189151 27 P 11.154041 5.255875 7.058814 11.376237 7.970370 28 H 7.347137 1.083709 2.819961 7.022011 4.501643 29 H 7.763220 1.084425 2.844251 7.031657 4.444049 30 H 8.941765 2.142468 2.497800 7.069783 6.608392 31 H 8.608311 2.150417 2.489597 7.084624 6.667387 32 H 10.195004 2.774952 4.472788 9.137437 6.855715 33 H 10.802165 3.469918 4.593105 9.303182 8.054046 34 H 10.067971 3.535857 4.839582 9.350804 7.562165 35 H 10.763948 4.013120 6.055359 10.578701 7.044599 36 O 12.594951 6.557481 8.389362 12.797366 9.282040 37 O 10.391478 5.330007 7.191634 11.165416 7.040762 38 O 10.815760 5.362381 6.813662 10.943482 8.261532 39 H 11.638448 6.252783 7.633887 11.741345 9.193695 40 H 11.028071 6.262788 8.126766 12.015159 7.652238 21 22 23 24 25 21 H 0.000000 22 H 2.850209 0.000000 23 C 8.991934 9.997237 0.000000 24 C 10.391256 11.436082 1.535148 0.000000 25 C 10.645824 12.001769 2.539775 1.504086 0.000000 26 C 11.257467 12.637995 3.626661 2.509583 1.322993 27 P 11.943171 13.605643 5.156491 4.178364 2.749958 28 H 7.989995 9.286670 2.162751 2.815519 2.844481 29 H 8.417945 9.186534 2.153602 2.785441 3.510579 30 H 9.136443 9.865447 1.086730 2.144043 3.451352 31 H 8.769069 9.985417 1.088168 2.157482 2.746369 32 H 10.742759 11.602498 2.163678 1.085412 2.135618 33 H 11.109821 12.108594 2.141763 1.087750 2.110254 34 H 10.488506 12.030344 2.837674 2.199282 1.077384 35 H 11.575253 12.770773 3.933905 2.757055 2.091696 36 O 13.401066 15.045847 6.313229 5.127427 3.797256 37 O 11.369298 13.062428 5.675209 4.959895 3.672200 38 O 11.440972 13.323343 5.147988 4.453541 2.963679 39 H 12.222606 14.171611 5.921692 5.154544 3.683634 40 H 12.069516 13.807805 6.619480 5.852091 4.548603 26 27 28 29 30 26 C 0.000000 27 P 1.779491 0.000000 28 H 3.355831 4.505191 0.000000 29 H 3.963773 5.474869 1.741283 0.000000 30 H 4.519444 6.135459 3.048713 2.493833 0.000000 31 H 3.978301 5.271047 2.508293 3.048833 1.745873 32 H 2.637123 4.415311 3.117239 2.564444 2.510577 33 H 3.155268 4.707572 3.820990 3.732239 2.392996 34 H 2.072907 2.895912 3.141328 4.155742 3.788587 35 H 1.077563 2.437779 3.645607 3.825751 4.688153 36 O 2.784204 1.458703 5.886901 6.688902 7.213486 37 O 2.632371 1.593436 4.421753 5.439864 6.685942 38 O 2.671209 1.597007 4.558653 5.873840 6.179119 39 H 3.395621 2.131192 5.481913 6.778162 6.919294 40 H 3.440983 2.139704 5.347524 6.330494 7.622742 31 32 33 34 35 31 H 0.000000 32 H 3.056284 0.000000 33 H 2.497925 1.744831 0.000000 34 H 2.608866 3.076067 2.544456 0.000000 35 H 4.526900 2.433978 3.443376 3.040154 0.000000 36 O 6.456829 5.258846 5.456925 3.968974 3.158289 37 O 5.877796 5.043783 5.723783 3.914909 2.937119 38 O 4.927690 5.028333 4.878961 2.503592 3.642731 39 H 5.635523 5.751736 5.434533 3.147292 4.334550 40 H 6.818790 5.890290 6.575187 4.766179 3.645472 36 37 38 39 40 36 O 0.000000 37 O 2.544014 0.000000 38 O 2.538349 2.535723 0.000000 39 H 2.533623 3.167824 0.951010 0.000000 40 H 2.584804 0.951336 3.063294 3.478734 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.032631 -0.758740 0.100057 2 6 0 -6.115542 -1.849567 1.157217 3 8 0 -7.046164 0.189526 0.243882 4 7 0 -0.430831 1.323969 -0.148976 5 6 0 -1.389374 0.434869 -0.443857 6 6 0 -2.708016 0.590537 0.013205 7 7 0 -3.328982 1.550048 0.786616 8 6 0 -4.545755 1.151434 0.865356 9 7 0 -4.790146 -0.018882 0.190173 10 6 0 -3.598129 -0.385394 -0.361351 11 7 0 -3.328968 -1.459053 -1.102804 12 6 0 -2.069477 -1.491177 -1.466819 13 7 0 -1.100026 -0.625519 -1.188336 14 1 0 -6.054577 -1.200061 -0.888226 15 1 0 -7.045296 -2.403295 1.055070 16 1 0 -5.294882 -2.546624 1.041384 17 6 0 0.947883 1.200030 -0.577400 18 1 0 -0.699795 2.096040 0.417689 19 1 0 -5.331179 1.659048 1.382206 20 1 0 -1.772148 -2.329554 -2.070824 21 1 0 -6.076769 -1.413238 2.149102 22 1 0 -7.886387 -0.246349 0.281658 23 6 0 1.743300 2.411906 -0.102491 24 6 0 3.212065 2.384184 -0.548181 25 6 0 4.014681 1.295574 0.109855 26 6 0 4.710294 0.370966 -0.531653 27 15 0 5.705062 -0.867560 0.270267 28 1 0 1.373320 0.282734 -0.187534 29 1 0 0.986747 1.129978 -1.658862 30 1 0 1.281267 3.314714 -0.492933 31 1 0 1.694596 2.477991 0.982576 32 1 0 3.273042 2.291127 -1.627877 33 1 0 3.665395 3.338248 -0.288462 34 1 0 4.010476 1.294352 1.187229 35 1 0 4.730026 0.341491 -1.608633 36 8 0 7.145301 -0.852310 0.039418 37 8 0 5.016369 -2.223207 -0.206138 38 8 0 5.339093 -0.731447 1.818805 39 1 0 6.124637 -0.723709 2.354791 40 1 0 5.645701 -2.931638 -0.290442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6594770 0.0743364 0.0705315 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.5647785998 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000026 -0.000014 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1377.40021763 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089793 0.000072975 -0.000019362 2 6 0.000014088 -0.000021180 0.000030040 3 8 0.000055114 -0.000040031 0.000029827 4 7 0.000047215 -0.000073306 -0.000047253 5 6 -0.000299512 -0.000172727 0.000258422 6 6 -0.000084688 0.000103123 -0.000006784 7 7 0.000064556 -0.000139958 0.000010293 8 6 -0.000190599 0.000206793 0.000043491 9 7 0.000172480 -0.000023691 -0.000130727 10 6 0.000087223 -0.000068196 -0.000055072 11 7 0.000059407 -0.000174577 0.000086821 12 6 -0.000141885 0.000231043 0.000047918 13 7 0.000309146 0.000043953 -0.000219587 14 1 0.000006881 0.000020355 0.000013233 15 1 -0.000019592 0.000007837 -0.000005779 16 1 -0.000005493 -0.000006823 0.000006410 17 6 0.000025639 0.000053434 -0.000030822 18 1 0.000021154 0.000041922 0.000053320 19 1 0.000030173 -0.000019561 -0.000001227 20 1 0.000011354 -0.000034717 -0.000054365 21 1 0.000007181 0.000003455 -0.000008563 22 1 -0.000049415 0.000012802 -0.000030375 23 6 -0.000035040 -0.000043890 0.000001437 24 6 -0.000009387 0.000033288 0.000000856 25 6 -0.000046517 0.000001083 -0.000077219 26 6 0.000199316 0.000254656 0.000109949 27 15 -0.000018189 -0.000205015 -0.000112560 28 1 -0.000028820 -0.000004971 0.000013846 29 1 0.000005286 0.000000884 0.000037130 30 1 0.000019785 0.000011574 -0.000019416 31 1 0.000004155 -0.000001764 -0.000024359 32 1 0.000003305 -0.000004027 0.000024638 33 1 0.000010422 -0.000003894 0.000030317 34 1 -0.000011829 -0.000004375 0.000016633 35 1 -0.000011879 -0.000021684 -0.000001080 36 8 0.000059550 -0.000040900 0.000089013 37 8 -0.000169541 0.000059720 -0.000053145 38 8 0.000007196 0.000015746 0.000017213 39 1 -0.000007634 -0.000037475 -0.000063099 40 1 -0.000000818 -0.000031882 0.000039988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309146 RMS 0.000088189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318243 RMS 0.000044435 Search for a local minimum. Step number 23 out of a maximum of 216 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 15 16 17 18 19 20 21 22 23 DE= -2.91D-07 DEPred=-2.85D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.17D-02 DXMaxT set to 2.15D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00215 0.00245 0.00263 0.00302 Eigenvalues --- 0.00366 0.00456 0.01333 0.01392 0.01539 Eigenvalues --- 0.01703 0.01726 0.01853 0.01984 0.02086 Eigenvalues --- 0.02219 0.02325 0.02457 0.02739 0.02865 Eigenvalues --- 0.03109 0.03222 0.03418 0.03466 0.04028 Eigenvalues --- 0.04537 0.04742 0.05123 0.05382 0.05464 Eigenvalues --- 0.05598 0.05640 0.05667 0.06454 0.07957 Eigenvalues --- 0.08356 0.08584 0.09220 0.09582 0.10586 Eigenvalues --- 0.12170 0.12527 0.12811 0.12954 0.14664 Eigenvalues --- 0.15170 0.15888 0.15949 0.15996 0.16003 Eigenvalues --- 0.16004 0.16056 0.16086 0.16168 0.16303 Eigenvalues --- 0.16665 0.18804 0.19762 0.20758 0.21020 Eigenvalues --- 0.21778 0.21893 0.21984 0.22104 0.22167 Eigenvalues --- 0.22643 0.23695 0.24043 0.24942 0.24984 Eigenvalues --- 0.25435 0.26230 0.28111 0.28158 0.28454 Eigenvalues --- 0.28982 0.32495 0.33509 0.33691 0.33749 Eigenvalues --- 0.33765 0.33793 0.33821 0.33827 0.33852 Eigenvalues --- 0.33908 0.34030 0.35279 0.38251 0.38464 Eigenvalues --- 0.38487 0.38503 0.40181 0.41085 0.41233 Eigenvalues --- 0.41492 0.43097 0.44153 0.44354 0.47120 Eigenvalues --- 0.47831 0.48883 0.49643 0.49736 0.51395 Eigenvalues --- 0.53048 0.57988 0.59781 0.60153 0.62153 Eigenvalues --- 0.65577 0.68257 0.70485 0.71841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.06179874D-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: 2.28998 -2.00000 0.69428 0.01575 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00273768 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87485 0.00000 -0.00001 0.00004 0.00003 2.87488 R2 2.63692 0.00002 -0.00002 0.00010 0.00008 2.63701 R3 2.73800 -0.00009 0.00003 -0.00024 -0.00021 2.73779 R4 2.04575 -0.00001 0.00000 -0.00004 -0.00003 2.04572 R5 2.05406 -0.00002 0.00001 -0.00005 -0.00004 2.05402 R6 2.04649 -0.00001 0.00000 -0.00000 0.00000 2.04649 R7 2.04904 -0.00001 0.00000 -0.00002 -0.00002 2.04903 R8 1.79015 -0.00006 0.00001 -0.00007 -0.00005 1.79010 R9 2.53270 -0.00006 0.00001 -0.00010 -0.00008 2.53261 R10 2.73832 0.00002 -0.00001 0.00003 0.00002 2.73834 R11 1.87982 0.00001 -0.00000 0.00001 0.00001 1.87983 R12 2.65367 -0.00010 0.00005 -0.00028 -0.00022 2.65345 R13 2.50871 0.00032 -0.00009 0.00047 0.00038 2.50909 R14 2.60784 -0.00000 -0.00001 0.00007 0.00006 2.60790 R15 2.59453 0.00010 -0.00004 0.00022 0.00018 2.59471 R16 2.42418 -0.00015 0.00004 -0.00022 -0.00018 2.42400 R17 2.59467 0.00010 -0.00005 0.00023 0.00018 2.59485 R18 2.01918 0.00001 -0.00000 0.00003 0.00003 2.01920 R19 2.57684 -0.00009 0.00002 -0.00011 -0.00009 2.57675 R20 2.51763 -0.00004 0.00003 -0.00016 -0.00014 2.51749 R21 2.47825 0.00014 -0.00005 0.00029 0.00024 2.47849 R22 2.51181 -0.00009 0.00005 -0.00030 -0.00025 2.51156 R23 2.03187 0.00003 -0.00001 0.00004 0.00003 2.03191 R24 2.88260 0.00000 -0.00002 0.00004 0.00002 2.88263 R25 2.04791 -0.00002 0.00001 -0.00003 -0.00002 2.04789 R26 2.04927 -0.00003 0.00001 -0.00010 -0.00008 2.04918 R27 2.90101 -0.00000 0.00001 0.00003 0.00004 2.90105 R28 2.05362 -0.00002 0.00001 -0.00005 -0.00004 2.05358 R29 2.05634 -0.00002 0.00000 -0.00004 -0.00004 2.05630 R30 2.84231 -0.00001 0.00001 -0.00007 -0.00006 2.84225 R31 2.05113 -0.00002 0.00000 -0.00003 -0.00003 2.05110 R32 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R33 2.50009 0.00001 0.00000 0.00001 0.00001 2.50010 R34 2.03596 0.00002 -0.00000 0.00003 0.00002 2.03598 R35 3.36275 -0.00028 0.00008 -0.00003 0.00005 3.36280 R36 2.03630 0.00001 0.00000 -0.00001 -0.00001 2.03629 R37 2.75655 -0.00010 0.00000 -0.00005 -0.00005 2.75650 R38 3.01116 -0.00017 -0.00001 -0.00035 -0.00036 3.01080 R39 3.01791 -0.00005 0.00005 -0.00011 -0.00006 3.01785 R40 1.79776 -0.00004 0.00002 -0.00005 -0.00003 1.79773 R41 1.79715 -0.00004 0.00001 -0.00004 -0.00004 1.79711 A1 1.95634 -0.00001 -0.00001 -0.00011 -0.00011 1.95623 A2 1.94944 0.00003 -0.00002 0.00014 0.00013 1.94957 A3 1.91875 -0.00000 0.00001 -0.00004 -0.00003 1.91872 A4 1.84361 -0.00000 -0.00001 0.00011 0.00009 1.84370 A5 1.93521 0.00000 0.00002 -0.00001 0.00001 1.93522 A6 1.85702 -0.00001 0.00000 -0.00009 -0.00008 1.85694 A7 1.92473 -0.00001 0.00002 0.00001 0.00003 1.92476 A8 1.92400 0.00000 -0.00001 0.00000 -0.00001 1.92399 A9 1.92323 0.00001 0.00000 0.00002 0.00002 1.92326 A10 1.88625 0.00000 -0.00000 0.00004 0.00003 1.88628 A11 1.89816 0.00000 -0.00001 -0.00001 -0.00002 1.89814 A12 1.90684 -0.00000 -0.00000 -0.00006 -0.00006 1.90678 A13 1.91310 0.00002 -0.00002 0.00007 0.00005 1.91315 A14 2.16360 0.00002 -0.00001 0.00006 0.00005 2.16365 A15 2.03402 -0.00002 0.00001 -0.00009 -0.00007 2.03395 A16 2.08525 -0.00000 0.00000 0.00001 0.00001 2.08526 A17 2.12521 0.00002 -0.00003 0.00014 0.00011 2.12532 A18 2.09138 0.00002 0.00001 -0.00007 -0.00006 2.09132 A19 2.06660 -0.00003 0.00001 -0.00007 -0.00005 2.06655 A20 2.32132 -0.00002 0.00000 -0.00005 -0.00004 2.32128 A21 2.02772 0.00001 -0.00001 0.00004 0.00003 2.02776 A22 1.93414 0.00001 0.00001 0.00000 0.00001 1.93415 A23 1.81848 -0.00001 -0.00001 -0.00001 -0.00003 1.81845 A24 1.98613 0.00003 0.00000 0.00007 0.00007 1.98620 A25 2.18866 0.00002 -0.00004 0.00014 0.00010 2.18876 A26 2.10825 -0.00005 0.00004 -0.00021 -0.00017 2.10808 A27 2.23758 -0.00004 0.00001 -0.00015 -0.00013 2.23745 A28 2.19843 0.00004 -0.00001 0.00018 0.00018 2.19860 A29 1.84667 -0.00000 -0.00000 -0.00001 -0.00001 1.84666 A30 1.83935 -0.00004 0.00001 -0.00005 -0.00004 1.83931 A31 2.20643 0.00006 -0.00001 0.00008 0.00007 2.20649 A32 2.23739 -0.00002 0.00001 -0.00003 -0.00002 2.23737 A33 1.94792 -0.00003 0.00003 -0.00013 -0.00010 1.94782 A34 2.24767 0.00002 -0.00002 0.00011 0.00009 2.24776 A35 2.02706 -0.00002 0.00003 -0.00013 -0.00010 2.02696 A36 2.00845 0.00000 -0.00001 0.00002 0.00002 2.00846 A37 2.07000 -0.00001 0.00001 -0.00004 -0.00003 2.06997 A38 1.91361 -0.00001 -0.00001 -0.00004 -0.00004 1.91356 A39 1.91724 0.00001 -0.00002 0.00015 0.00012 1.91736 A40 1.91184 -0.00000 0.00003 -0.00016 -0.00014 1.91170 A41 1.93452 0.00000 -0.00001 0.00003 0.00002 1.93454 A42 1.92103 -0.00000 0.00003 -0.00012 -0.00009 1.92094 A43 1.86504 0.00001 -0.00002 0.00015 0.00013 1.86517 A44 1.97595 0.00001 0.00000 -0.00002 -0.00002 1.97593 A45 1.90334 -0.00001 0.00001 -0.00007 -0.00006 1.90329 A46 1.91278 -0.00001 -0.00001 0.00002 0.00002 1.91280 A47 1.89385 -0.00000 0.00001 0.00000 0.00001 1.89386 A48 1.91072 -0.00001 -0.00000 -0.00004 -0.00004 1.91068 A49 1.86374 0.00001 -0.00002 0.00012 0.00010 1.86384 A50 1.97861 0.00004 -0.00002 0.00008 0.00006 1.97866 A51 1.92207 -0.00002 0.00001 -0.00011 -0.00010 1.92197 A52 1.88976 -0.00002 0.00000 -0.00007 -0.00007 1.88968 A53 1.92108 -0.00001 -0.00001 0.00004 0.00003 1.92111 A54 1.88385 -0.00000 0.00002 -0.00005 -0.00002 1.88382 A55 1.86429 0.00002 -0.00001 0.00012 0.00012 1.86440 A56 2.18249 0.00002 -0.00000 0.00011 0.00011 2.18260 A57 2.02221 -0.00003 0.00002 -0.00018 -0.00017 2.02204 A58 2.07847 0.00000 -0.00001 0.00007 0.00006 2.07853 A59 2.16739 0.00000 -0.00000 -0.00019 -0.00019 2.16720 A60 2.10991 -0.00002 0.00003 -0.00005 -0.00002 2.10988 A61 2.00548 0.00002 -0.00002 0.00022 0.00020 2.00568 A62 2.06389 0.00006 -0.00016 0.00001 -0.00015 2.06373 A63 1.78830 -0.00001 -0.00007 0.00001 -0.00006 1.78824 A64 1.82301 -0.00003 0.00024 0.00010 0.00034 1.82334 A65 1.96960 -0.00003 0.00025 0.00004 0.00029 1.96989 A66 1.95932 -0.00004 -0.00004 -0.00036 -0.00040 1.95892 A67 1.83731 0.00004 -0.00023 0.00027 0.00004 1.83735 A68 1.95425 0.00002 0.00010 0.00009 0.00019 1.95444 A69 1.93681 -0.00010 -0.00003 -0.00050 -0.00053 1.93628 D1 1.09806 -0.00000 -0.00000 -0.00013 -0.00013 1.09793 D2 -3.10370 -0.00000 -0.00000 -0.00007 -0.00007 -3.10378 D3 -0.99765 -0.00000 -0.00001 -0.00013 -0.00014 -0.99779 D4 -3.12002 0.00000 -0.00003 0.00003 -0.00000 -3.12002 D5 -1.03860 0.00000 -0.00003 0.00009 0.00005 -1.03855 D6 1.06745 -0.00000 -0.00004 0.00003 -0.00001 1.06744 D7 -1.06274 0.00000 -0.00003 -0.00001 -0.00004 -1.06278 D8 1.01868 0.00000 -0.00003 0.00004 0.00001 1.01869 D9 3.12473 0.00000 -0.00004 -0.00002 -0.00005 3.12468 D10 -0.91506 0.00000 -0.00013 -0.00149 -0.00162 -0.91668 D11 -3.04189 -0.00002 -0.00010 -0.00167 -0.00177 -3.04366 D12 1.23649 -0.00001 -0.00010 -0.00162 -0.00172 1.23477 D13 -1.64006 0.00003 0.00019 0.00246 0.00265 -1.63741 D14 1.46276 0.00002 0.00030 0.00357 0.00386 1.46662 D15 0.49121 0.00003 0.00016 0.00248 0.00264 0.49385 D16 -2.68916 0.00002 0.00027 0.00359 0.00386 -2.68530 D17 2.54918 0.00002 0.00018 0.00248 0.00266 2.55184 D18 -0.63119 0.00002 0.00029 0.00359 0.00388 -0.62732 D19 3.12429 -0.00001 0.00008 -0.00039 -0.00031 3.12398 D20 -0.01878 -0.00000 0.00031 -0.00035 -0.00005 -0.01882 D21 0.00948 0.00001 -0.00031 0.00080 0.00049 0.00996 D22 -3.13359 0.00001 -0.00008 0.00084 0.00076 -3.13284 D23 3.10793 -0.00002 0.00007 -0.00240 -0.00233 3.10560 D24 -1.04535 -0.00002 0.00004 -0.00229 -0.00225 -1.04760 D25 0.99817 -0.00001 0.00002 -0.00213 -0.00211 0.99606 D26 -0.06118 -0.00003 0.00047 -0.00363 -0.00316 -0.06433 D27 2.06873 -0.00003 0.00044 -0.00352 -0.00308 2.06565 D28 -2.17094 -0.00002 0.00042 -0.00335 -0.00293 -2.17387 D29 -0.00300 0.00001 0.00016 0.00003 0.00018 -0.00281 D30 3.13711 -0.00001 0.00016 -0.00002 0.00014 3.13726 D31 3.14005 0.00000 -0.00007 -0.00001 -0.00008 3.13997 D32 -0.00302 -0.00001 -0.00006 -0.00006 -0.00012 -0.00314 D33 -3.14068 -0.00001 -0.00011 0.00002 -0.00009 -3.14077 D34 -0.00051 -0.00000 0.00011 0.00006 0.00017 -0.00034 D35 3.14062 0.00001 -0.00003 0.00020 0.00017 3.14079 D36 0.00044 0.00003 -0.00003 0.00025 0.00021 0.00066 D37 -3.13888 -0.00000 -0.00001 -0.00019 -0.00020 -3.13908 D38 0.00784 0.00000 0.00001 -0.00004 -0.00003 0.00781 D39 0.00155 -0.00001 -0.00000 -0.00023 -0.00023 0.00132 D40 -3.13491 -0.00001 0.00001 -0.00008 -0.00006 -3.13497 D41 -0.00236 -0.00003 0.00006 -0.00017 -0.00011 -0.00247 D42 -3.12621 -0.00000 0.00000 0.00002 0.00002 -3.12618 D43 3.11237 0.00002 0.00003 0.00097 0.00100 3.11337 D44 0.00339 0.00002 -0.00006 0.00004 -0.00003 0.00336 D45 -0.04607 -0.00001 0.00008 0.00079 0.00088 -0.04519 D46 3.12814 -0.00000 -0.00001 -0.00014 -0.00015 3.12799 D47 -3.11272 0.00000 -0.00005 -0.00078 -0.00084 -3.11356 D48 0.02362 -0.00000 -0.00007 -0.00094 -0.00101 0.02261 D49 -0.00280 -0.00001 0.00004 0.00012 0.00015 -0.00264 D50 3.13354 -0.00001 0.00002 -0.00004 -0.00002 3.13352 D51 -0.00790 0.00002 -0.00001 0.00013 0.00012 -0.00779 D52 3.13998 0.00003 0.00001 0.00031 0.00033 3.14031 D53 0.00380 -0.00004 0.00007 -0.00014 -0.00007 0.00373 D54 -3.14054 0.00005 -0.00011 0.00025 0.00014 -3.14040 D55 0.00010 0.00003 -0.00013 0.00006 -0.00007 0.00003 D56 -3.13877 -0.00005 0.00006 -0.00033 -0.00028 -3.13905 D57 -3.11269 0.00000 -0.00004 -0.00090 -0.00094 -3.11363 D58 -1.00254 0.00000 -0.00001 -0.00097 -0.00098 -1.00352 D59 1.03193 0.00001 -0.00003 -0.00085 -0.00088 1.03104 D60 1.05095 -0.00000 0.00000 -0.00108 -0.00108 1.04987 D61 -3.12209 -0.00000 0.00002 -0.00114 -0.00112 -3.12321 D62 -1.08762 0.00000 0.00000 -0.00103 -0.00102 -1.08865 D63 -1.00849 -0.00001 0.00001 -0.00121 -0.00120 -1.00969 D64 1.10166 -0.00001 0.00003 -0.00127 -0.00124 1.10042 D65 3.13612 -0.00001 0.00001 -0.00115 -0.00114 3.13498 D66 -1.18577 0.00001 -0.00003 -0.00014 -0.00016 -1.18593 D67 0.97515 0.00001 -0.00004 -0.00012 -0.00016 0.97499 D68 3.00767 0.00000 -0.00004 -0.00007 -0.00011 3.00756 D69 2.98191 0.00001 -0.00005 -0.00003 -0.00008 2.98182 D70 -1.14036 0.00001 -0.00007 -0.00001 -0.00008 -1.14044 D71 0.89216 0.00001 -0.00007 0.00003 -0.00004 0.89213 D72 0.95394 0.00000 -0.00003 -0.00015 -0.00018 0.95376 D73 3.11486 0.00000 -0.00005 -0.00013 -0.00018 3.11468 D74 -1.13580 0.00000 -0.00005 -0.00009 -0.00014 -1.13594 D75 2.17782 -0.00001 -0.00056 -0.00108 -0.00164 2.17618 D76 -0.96987 -0.00001 -0.00044 -0.00094 -0.00138 -0.97125 D77 0.01637 -0.00000 -0.00056 -0.00102 -0.00157 0.01479 D78 -3.13133 0.00000 -0.00043 -0.00088 -0.00132 -3.13264 D79 -2.01225 -0.00001 -0.00056 -0.00116 -0.00171 -2.01397 D80 1.12324 -0.00001 -0.00043 -0.00102 -0.00146 1.12179 D81 3.09676 -0.00001 0.00024 -0.00053 -0.00029 3.09647 D82 -0.01274 0.00001 0.00008 0.00031 0.00039 -0.01235 D83 -0.03855 -0.00002 0.00011 -0.00067 -0.00056 -0.03910 D84 3.13513 0.00001 -0.00005 0.00017 0.00012 3.13525 D85 -2.02944 0.00003 -0.00120 0.00247 0.00127 -2.02817 D86 2.07617 0.00004 -0.00136 0.00240 0.00104 2.07722 D87 0.16325 0.00000 -0.00117 0.00208 0.00091 0.16416 D88 1.08179 0.00001 -0.00105 0.00167 0.00062 1.08242 D89 -1.09578 0.00002 -0.00121 0.00160 0.00040 -1.09538 D90 -3.00870 -0.00002 -0.00101 0.00128 0.00026 -3.00843 D91 2.58203 0.00004 0.00162 0.00045 0.00207 2.58410 D92 0.34355 -0.00001 0.00172 0.00041 0.00213 0.34567 D93 -1.79907 0.00002 0.00177 0.00065 0.00242 -1.79665 D94 -2.32748 -0.00000 0.00286 0.00281 0.00566 -2.32182 D95 -0.07041 0.00003 0.00280 0.00264 0.00545 -0.06496 D96 2.07880 0.00001 0.00293 0.00266 0.00559 2.08439 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.014139 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-1.024906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723360 -4.139090 2.003805 2 6 0 7.624718 -3.360992 2.950661 3 8 0 6.272435 -5.331948 2.570392 4 7 0 2.541545 -0.476468 -0.204431 5 6 0 3.775150 -0.999173 -0.170715 6 6 0 4.132670 -1.991231 0.756441 7 7 0 3.439505 -2.632804 1.762631 8 6 0 4.296703 -3.441934 2.268496 9 7 0 5.529311 -3.391608 1.665466 10 6 0 5.425184 -2.449143 0.685568 11 7 0 6.364135 -2.038841 -0.165770 12 6 0 5.909392 -1.114284 -0.977305 13 7 0 4.694258 -0.578660 -1.031723 14 1 0 7.241092 -4.326186 1.071679 15 1 0 8.522197 -3.932950 3.171655 16 1 0 7.925999 -2.425108 2.496633 17 6 0 2.127407 0.562615 -1.125619 18 1 0 1.894164 -0.821462 0.467456 19 1 0 4.108292 -4.120612 3.072004 20 1 0 6.609116 -0.730886 -1.698092 21 1 0 7.104122 -3.156439 3.879552 22 1 0 7.010905 -5.829943 2.892881 23 6 0 0.649505 0.875814 -0.914387 24 6 0 0.113287 1.943038 -1.878881 25 6 0 0.687349 3.311403 -1.633501 26 6 0 1.305753 4.049820 -2.540495 27 15 0 1.918370 5.693744 -2.242353 28 1 0 2.734126 1.448382 -0.978285 29 1 0 2.295632 0.231939 -2.144556 30 1 0 0.071125 -0.034070 -1.050490 31 1 0 0.488246 1.200261 0.111672 32 1 0 0.293361 1.642261 -2.906107 33 1 0 -0.965425 2.004923 -1.753476 34 1 0 0.567754 3.699016 -0.635386 35 1 0 1.446415 3.688298 -3.545803 36 8 0 1.331122 6.796358 -2.995421 37 8 0 3.481827 5.530222 -2.501777 38 8 0 1.772410 5.893964 -0.664715 39 1 0 1.373284 6.733518 -0.464136 40 1 0 3.869199 6.324256 -2.854567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521322 0.000000 3 O 1.395444 2.420318 0.000000 4 N 5.981529 6.641818 6.722713 0.000000 5 C 4.824890 5.490023 5.702898 1.340201 0.000000 6 C 3.588996 4.345716 4.362270 2.397804 1.404144 7 N 3.620879 4.411086 3.995416 3.053761 2.553280 8 C 2.538651 3.398174 2.750783 4.241455 3.491254 9 N 1.448777 2.458332 2.266284 4.573981 3.488895 10 C 2.505780 3.286346 3.546965 3.605401 2.357593 11 N 3.040911 3.612381 4.282469 4.129734 2.789943 12 C 4.324235 4.839314 5.523282 3.513764 2.284475 13 N 5.099838 5.673478 6.169248 2.308469 1.327752 14 H 1.082548 2.146937 2.048412 6.207619 4.962391 15 H 2.154573 1.086942 2.716641 7.688526 6.504840 16 H 2.151036 1.082955 3.345061 6.331294 5.135911 17 C 7.281628 7.888674 8.098619 1.449065 2.462941 18 H 6.057075 6.742016 6.628430 0.994764 1.994230 19 H 2.824885 3.599583 2.530309 5.144853 4.513269 20 H 5.033184 5.436893 6.285147 4.340608 3.230514 21 H 2.151514 1.084297 2.671786 6.684181 5.669261 22 H 1.931870 2.544764 0.947279 7.630742 6.572068 23 C 8.399811 9.030101 9.071788 2.431567 3.719984 24 C 9.785734 10.386473 10.519342 3.815000 4.998367 25 C 10.255402 10.661261 11.116358 4.452892 5.500484 26 C 10.819398 11.180441 11.781624 5.241341 6.099681 27 P 11.738927 11.896136 12.793993 6.527862 7.248065 28 H 7.485098 7.904720 8.431229 2.083503 2.779645 29 H 7.477939 8.201802 8.306777 2.080000 2.756929 30 H 8.392386 9.172481 8.923819 2.648491 3.927497 31 H 8.424101 8.932756 9.064872 2.669714 3.964970 32 H 9.943648 10.634053 10.694904 4.103949 5.155812 33 H 10.534870 11.167476 11.176410 4.566802 5.831190 34 H 10.309836 10.606799 11.152520 4.638560 5.707564 35 H 10.950448 11.404735 11.919025 5.450628 6.227889 36 O 13.177728 13.346798 14.229921 7.883448 8.644220 37 O 11.149144 11.222581 12.308580 6.499404 6.939228 38 O 11.501960 11.531465 12.519475 6.433182 7.195161 39 H 12.366392 12.354773 13.371070 7.308637 8.102442 40 H 11.884091 11.899942 13.079481 7.418607 7.800289 6 7 8 9 10 6 C 0.000000 7 N 1.380040 0.000000 8 C 2.101846 1.282724 0.000000 9 N 2.176692 2.225424 1.373135 0.000000 10 C 1.373062 2.266432 2.182834 1.363555 0.000000 11 N 2.414990 3.553165 3.488351 2.424940 1.332199 12 C 2.632804 3.989172 4.307429 3.509260 2.186653 13 N 2.346971 3.688134 4.387235 3.985576 2.642356 14 H 3.900472 4.218652 3.299045 2.038680 2.640057 15 H 5.373219 5.432264 4.348746 3.393969 4.239553 16 H 4.195934 4.550881 3.775946 2.714604 3.087816 17 C 3.753046 4.502698 5.679989 5.915993 4.819379 18 H 2.542200 2.710446 3.985325 4.610333 3.894229 19 H 3.145900 2.091723 1.068516 2.128166 3.197357 20 H 3.707558 5.063628 5.332059 4.422549 3.167954 21 H 4.465541 4.264384 3.249402 2.727181 3.677042 22 H 5.252078 4.924841 3.668697 3.105986 4.337805 23 C 4.810827 5.221200 6.486583 6.977037 6.035089 24 C 6.211186 6.727753 7.981205 8.387738 7.354176 25 C 6.760177 7.378460 8.594218 8.902704 7.810829 26 C 7.440131 8.229657 9.391409 9.534327 8.343483 27 P 8.541354 9.364035 10.462544 10.528701 9.336866 28 H 4.098309 4.966514 6.074408 6.182878 5.020050 29 H 4.090597 4.978083 6.080844 6.172766 4.999190 30 H 4.857122 5.100300 6.362761 6.959977 6.124739 31 H 4.887041 5.111554 6.380142 6.993702 6.166105 32 H 6.430927 7.069054 8.285669 8.582208 7.481666 33 H 6.946906 7.298968 8.575227 9.110066 8.162568 34 H 6.857457 7.354549 8.563338 8.954770 7.946030 35 H 7.614613 8.491656 9.631741 9.692906 8.450046 36 O 9.957252 10.770025 11.888067 11.964252 10.760591 37 O 8.222642 9.209884 10.194073 10.057691 8.809431 38 O 8.352653 9.020920 10.106176 10.284255 9.207250 39 H 9.231753 9.846612 10.934052 11.150155 10.102523 40 H 9.069516 10.086232 11.036621 10.843647 9.587814 11 12 13 14 15 11 N 0.000000 12 C 1.311559 0.000000 13 N 2.381280 1.329061 0.000000 14 H 2.744501 4.035850 4.995460 0.000000 15 H 4.402645 5.655573 6.600967 2.491137 0.000000 16 H 3.110789 4.225305 5.128627 2.472588 1.756331 17 C 5.063472 4.139734 2.810703 7.407987 8.920202 18 H 4.675856 4.277281 3.185439 6.421668 7.805439 19 H 4.461589 5.355266 5.452463 3.722633 4.419016 20 H 2.029476 1.075240 2.033199 4.582271 6.134128 21 H 4.261600 5.402484 6.047563 3.044868 1.764943 22 H 4.913869 6.199122 6.953082 2.372982 2.441372 23 C 6.458533 5.624132 4.299918 8.628690 10.089561 24 C 7.606787 6.614748 5.297352 9.940553 11.434375 25 C 7.937585 6.876556 5.616943 10.421244 11.702779 26 C 8.264281 7.092604 5.931374 10.882718 12.183199 27 P 9.158051 7.992361 6.965216 11.820033 12.868382 28 H 5.098811 4.080389 2.820262 7.606625 8.926506 29 H 5.062090 4.029150 2.765660 7.455083 9.185778 30 H 6.663619 5.937809 4.655136 8.621734 10.220000 31 H 6.715268 5.994314 4.707701 8.778620 10.012878 32 H 7.610142 6.546650 5.273870 9.985796 11.650576 33 H 8.520287 7.589137 6.263214 10.742969 12.228256 34 H 8.169552 7.198462 5.956814 10.575982 11.662488 35 H 8.270957 7.041317 5.922501 10.914733 12.380402 36 O 10.554568 9.360107 8.340126 13.235560 14.313017 37 O 8.429433 7.236473 6.399179 11.137794 12.130325 38 O 9.179449 8.144192 7.111031 11.720624 12.523802 39 H 10.097124 9.078965 8.051024 12.613761 13.345392 40 H 9.132126 7.938411 7.187053 11.841326 12.774037 16 17 18 19 20 16 H 0.000000 17 C 7.461290 0.000000 18 H 6.562947 2.123195 0.000000 19 H 4.216713 6.593675 4.750834 0.000000 20 H 4.711718 4.699636 5.189274 6.363817 0.000000 21 H 1.767142 7.978144 6.651179 3.249117 6.102331 22 H 3.547860 8.992313 7.559670 3.373287 6.873052 23 C 8.687837 1.525420 2.517819 7.267654 6.221948 24 C 9.963146 2.555318 4.039713 8.788582 7.026973 25 C 10.117490 3.144447 4.790720 9.438192 7.170188 26 C 10.541584 3.851959 5.755292 10.300987 7.189607 27 P 11.156403 5.255404 7.056313 11.373641 7.973405 28 H 7.350818 1.083696 2.819201 7.021885 4.503652 29 H 7.765408 1.084380 2.844897 7.031567 4.442128 30 H 8.944171 2.142422 2.499524 7.070608 6.606834 31 H 8.611126 2.150425 2.488082 7.083783 6.668554 32 H 10.197561 2.774797 4.473637 9.137954 6.854188 33 H 10.804907 3.469881 4.593282 9.303227 8.053657 34 H 10.072646 3.536928 4.838424 9.350226 7.566467 35 H 10.764282 4.011351 6.053483 10.576390 7.042493 36 O 12.597241 6.556660 8.386878 12.794786 9.284379 37 O 10.393365 5.329670 7.188944 11.162351 7.044666 38 O 10.819784 5.362997 6.811284 10.941259 8.267420 39 H 11.644082 6.251905 7.630001 11.738684 9.200756 40 H 11.029249 6.262556 8.123908 12.011522 7.656344 21 22 23 24 25 21 H 0.000000 22 H 2.851286 0.000000 23 C 8.994610 9.996494 0.000000 24 C 10.394036 11.435300 1.535169 0.000000 25 C 10.649024 12.001654 2.539813 1.504055 0.000000 26 C 11.259141 12.636458 3.626183 2.509629 1.322997 27 P 11.945521 13.605142 5.156157 4.178305 2.749848 28 H 7.993737 9.287130 2.162767 2.815058 2.844196 29 H 8.419772 9.184552 2.153515 2.785870 3.511531 30 H 9.138794 9.864222 1.086709 2.144053 3.451350 31 H 8.771976 9.985188 1.088148 2.157455 2.746305 32 H 10.745192 11.601185 2.163614 1.085397 2.135600 33 H 11.112527 12.107668 2.141718 1.087739 2.110200 34 H 10.493142 12.031788 2.838132 2.199154 1.077396 35 H 11.575663 12.767816 3.933126 2.757135 2.091681 36 O 13.403394 15.045116 6.312539 5.126842 3.796602 37 O 11.371036 13.061779 5.674977 4.960136 3.672352 38 O 11.444969 13.324726 5.148309 4.453842 2.964039 39 H 12.227894 14.173669 5.919398 5.151485 3.680869 40 H 12.070487 13.806811 6.619384 5.852684 4.548896 26 27 28 29 30 26 C 0.000000 27 P 1.779515 0.000000 28 H 3.353838 4.504045 0.000000 29 H 3.963943 5.475692 1.741320 0.000000 30 H 4.519134 6.135201 3.048680 2.493225 0.000000 31 H 3.977724 5.270491 2.508694 3.048746 1.745904 32 H 2.637224 4.415398 3.116315 2.564772 2.510535 33 H 3.155828 4.707725 3.820646 3.732414 2.392930 34 H 2.072955 2.895763 3.142626 4.157376 3.788784 35 H 1.077557 2.437937 3.642468 3.825059 4.687646 36 O 2.784075 1.458675 5.885415 6.689234 7.212842 37 O 2.632183 1.593247 4.420577 5.441182 6.685840 38 O 2.671551 1.596976 4.559213 5.875561 6.179383 39 H 3.393827 2.130799 5.481688 6.778279 6.916623 40 H 3.441360 2.139646 5.346305 6.332184 7.622884 31 32 33 34 35 31 H 0.000000 32 H 3.056196 0.000000 33 H 2.497883 1.744885 0.000000 34 H 2.609252 3.075989 2.543760 0.000000 35 H 4.526095 2.434135 3.444294 3.040179 0.000000 36 O 6.456065 5.258293 5.456593 3.968126 3.158521 37 O 5.877092 5.044407 5.724137 3.915169 2.936933 38 O 4.927749 5.028758 4.879117 2.503967 3.643062 39 H 5.633097 5.748944 5.430614 3.144266 4.333057 40 H 6.817972 5.891549 6.575913 4.766150 3.646363 36 37 38 39 40 36 O 0.000000 37 O 2.544075 0.000000 38 O 2.537960 2.535589 0.000000 39 H 2.532416 3.169520 0.950992 0.000000 40 H 2.585451 0.951319 3.062210 3.480122 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.032468 -0.758255 0.100696 2 6 0 -6.117674 -1.848799 1.157991 3 8 0 -7.045358 0.190954 0.243251 4 7 0 -0.430218 1.322959 -0.148353 5 6 0 -1.389332 0.434935 -0.444413 6 6 0 -2.707409 0.589849 0.014165 7 7 0 -3.327428 1.547818 0.790297 8 6 0 -4.544077 1.149220 0.869449 9 7 0 -4.789463 -0.019622 0.191884 10 6 0 -3.598176 -0.385083 -0.361789 11 7 0 -3.330075 -1.457087 -1.105888 12 6 0 -2.070776 -1.488721 -1.471063 13 7 0 -1.100891 -0.624085 -1.191544 14 1 0 -6.053745 -1.199769 -0.887495 15 1 0 -7.047864 -2.401587 1.054958 16 1 0 -5.297577 -2.546698 1.043226 17 6 0 0.948147 1.199403 -0.578043 18 1 0 -0.698330 2.093532 0.420759 19 1 0 -5.328979 1.655766 1.388166 20 1 0 -1.774311 -2.325769 -2.077362 21 1 0 -6.079531 -1.412343 2.149834 22 1 0 -7.886115 -0.244027 0.278705 23 6 0 1.743591 2.411581 -0.103912 24 6 0 3.212304 2.383654 -0.549833 25 6 0 4.015160 1.295612 0.108778 26 6 0 4.709367 0.369522 -0.532122 27 15 0 5.704713 -0.867906 0.270830 28 1 0 1.374306 0.282260 -0.188641 29 1 0 0.985899 1.129537 -1.659511 30 1 0 1.281449 3.314104 -0.494827 31 1 0 1.695111 2.478236 0.981111 32 1 0 3.273001 2.289846 -1.629464 33 1 0 3.665546 3.337930 -0.290788 34 1 0 4.012142 1.296072 1.186169 35 1 0 4.727928 0.338492 -1.609073 36 8 0 7.144778 -0.852600 0.039075 37 8 0 5.015727 -2.224002 -0.203237 38 8 0 5.340300 -0.729932 1.819538 39 1 0 6.126848 -0.716592 2.353907 40 1 0 5.644540 -2.933129 -0.285334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6593528 0.0743317 0.0705391 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.5644832047 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.44D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000037 -0.000016 0.000038 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) = -1377.40021922 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038972 0.000042904 0.000005796 2 6 -0.000005090 -0.000015151 0.000018430 3 8 0.000018220 -0.000014960 0.000014302 4 7 0.000014693 -0.000091539 -0.000065372 5 6 -0.000163734 -0.000072825 0.000166893 6 6 -0.000043485 0.000056227 -0.000017030 7 7 0.000047783 -0.000070605 -0.000002916 8 6 -0.000090569 0.000116810 0.000063452 9 7 0.000076617 -0.000049638 -0.000108478 10 6 0.000047413 -0.000032991 -0.000031774 11 7 0.000021638 -0.000096159 0.000037088 12 6 -0.000044531 0.000140568 0.000045301 13 7 0.000148452 0.000014065 -0.000130092 14 1 0.000003980 0.000023362 0.000004431 15 1 -0.000010460 0.000003397 -0.000002927 16 1 -0.000001489 -0.000000574 0.000002658 17 6 -0.000007802 0.000037761 -0.000010104 18 1 0.000017801 0.000048782 0.000048702 19 1 0.000015905 -0.000016488 -0.000002226 20 1 0.000008198 -0.000029955 -0.000037853 21 1 0.000005583 0.000004025 -0.000000565 22 1 -0.000019637 0.000001474 -0.000016901 23 6 -0.000011735 -0.000023522 -0.000014205 24 6 -0.000010641 0.000014383 -0.000001915 25 6 -0.000022544 -0.000008674 -0.000048586 26 6 0.000169273 0.000265107 0.000113748 27 15 -0.000097646 -0.000223653 -0.000144370 28 1 -0.000017907 0.000008272 0.000012563 29 1 0.000020732 0.000003045 0.000025527 30 1 0.000013335 0.000005866 -0.000008349 31 1 -0.000003378 0.000001037 -0.000006491 32 1 -0.000003281 -0.000003026 0.000011367 33 1 0.000002787 -0.000006414 0.000015308 34 1 -0.000001740 0.000004054 0.000007808 35 1 -0.000003469 -0.000021419 -0.000003367 36 8 0.000035356 -0.000012243 0.000045998 37 8 -0.000089958 0.000021702 -0.000038873 38 8 0.000007909 -0.000003030 0.000048838 39 1 0.000004912 -0.000008820 -0.000032557 40 1 0.000007482 -0.000011152 0.000036740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265107 RMS 0.000060809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278659 RMS 0.000029793 Search for a local minimum. Step number 24 out of a maximum of 216 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 15 16 17 18 19 20 21 22 23 24 DE= -1.59D-06 DEPred=-1.02D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 3.6124D+00 4.8486D-02 Trust test= 1.56D+00 RLast= 1.62D-02 DXMaxT set to 2.15D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00092 0.00131 0.00218 0.00256 0.00296 Eigenvalues --- 0.00302 0.00403 0.01333 0.01413 0.01545 Eigenvalues --- 0.01706 0.01756 0.01853 0.02018 0.02090 Eigenvalues --- 0.02219 0.02376 0.02463 0.02740 0.02891 Eigenvalues --- 0.03099 0.03197 0.03417 0.03458 0.04027 Eigenvalues --- 0.04538 0.04746 0.05129 0.05386 0.05464 Eigenvalues --- 0.05599 0.05640 0.05654 0.06455 0.07857 Eigenvalues --- 0.08357 0.08587 0.09243 0.09556 0.10662 Eigenvalues --- 0.12201 0.12536 0.12912 0.13065 0.14661 Eigenvalues --- 0.15084 0.15599 0.15931 0.15984 0.16001 Eigenvalues --- 0.16005 0.16010 0.16072 0.16234 0.16317 Eigenvalues --- 0.16660 0.18861 0.19645 0.20618 0.21095 Eigenvalues --- 0.21759 0.21858 0.22000 0.22102 0.22142 Eigenvalues --- 0.22761 0.23505 0.24093 0.24854 0.24975 Eigenvalues --- 0.25463 0.26254 0.28047 0.28120 0.28437 Eigenvalues --- 0.28979 0.32489 0.33657 0.33697 0.33760 Eigenvalues --- 0.33761 0.33790 0.33821 0.33839 0.33850 Eigenvalues --- 0.33910 0.34257 0.35219 0.38252 0.38465 Eigenvalues --- 0.38487 0.38506 0.39872 0.40740 0.41176 Eigenvalues --- 0.41708 0.43049 0.44154 0.45199 0.46752 Eigenvalues --- 0.48312 0.48878 0.49643 0.49750 0.51109 Eigenvalues --- 0.53369 0.57091 0.59674 0.60396 0.62559 Eigenvalues --- 0.64934 0.68332 0.69852 0.72977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.00867527D-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: 2.09845 -2.00000 1.71346 -0.57845 -0.23347 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01072136 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00005194 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87488 -0.00000 0.00005 0.00007 0.00012 2.87500 R2 2.63701 0.00001 0.00008 0.00017 0.00025 2.63726 R3 2.73779 -0.00006 -0.00014 -0.00047 -0.00061 2.73719 R4 2.04572 -0.00001 -0.00005 -0.00009 -0.00014 2.04558 R5 2.05402 -0.00001 -0.00001 -0.00008 -0.00009 2.05393 R6 2.04649 -0.00000 0.00004 0.00003 0.00007 2.04655 R7 2.04903 -0.00000 -0.00001 -0.00003 -0.00004 2.04899 R8 1.79010 -0.00002 0.00001 -0.00009 -0.00008 1.79002 R9 2.53261 -0.00002 0.00002 -0.00013 -0.00010 2.53251 R10 2.73834 0.00002 -0.00006 0.00010 0.00004 2.73838 R11 1.87983 0.00000 -0.00000 0.00002 0.00002 1.87985 R12 2.65345 -0.00005 0.00004 -0.00032 -0.00028 2.65317 R13 2.50909 0.00018 -0.00013 0.00060 0.00048 2.50956 R14 2.60790 -0.00000 0.00004 0.00012 0.00016 2.60806 R15 2.59471 0.00005 -0.00003 0.00024 0.00021 2.59493 R16 2.42400 -0.00007 -0.00001 -0.00029 -0.00031 2.42369 R17 2.59485 0.00005 -0.00005 0.00026 0.00021 2.59506 R18 2.01920 0.00001 0.00004 0.00008 0.00012 2.01932 R19 2.57675 -0.00004 0.00001 -0.00010 -0.00008 2.57666 R20 2.51749 -0.00002 0.00000 -0.00022 -0.00022 2.51727 R21 2.47849 0.00007 -0.00004 0.00033 0.00029 2.47877 R22 2.51156 -0.00003 -0.00000 -0.00035 -0.00035 2.51121 R23 2.03191 0.00002 -0.00002 0.00007 0.00005 2.03196 R24 2.88263 -0.00000 0.00002 0.00004 0.00006 2.88269 R25 2.04789 -0.00000 0.00006 0.00003 0.00009 2.04798 R26 2.04918 -0.00002 -0.00009 -0.00022 -0.00030 2.04888 R27 2.90105 -0.00000 0.00006 0.00004 0.00010 2.90115 R28 2.05358 -0.00001 -0.00003 -0.00009 -0.00012 2.05346 R29 2.05630 -0.00001 0.00001 -0.00003 -0.00002 2.05628 R30 2.84225 0.00000 -0.00005 -0.00002 -0.00007 2.84218 R31 2.05110 -0.00001 0.00001 -0.00005 -0.00005 2.05106 R32 2.05553 -0.00000 -0.00001 -0.00002 -0.00003 2.05549 R33 2.50010 0.00000 -0.00001 0.00003 0.00001 2.50011 R34 2.03598 0.00001 -0.00001 0.00004 0.00003 2.03602 R35 3.36280 -0.00028 0.00100 -0.00060 0.00040 3.36320 R36 2.03629 0.00001 -0.00006 0.00001 -0.00005 2.03624 R37 2.75650 -0.00005 0.00005 -0.00009 -0.00004 2.75645 R38 3.01080 -0.00008 -0.00001 -0.00043 -0.00044 3.01036 R39 3.01785 0.00001 -0.00020 -0.00006 -0.00026 3.01759 R40 1.79773 -0.00002 0.00001 -0.00008 -0.00007 1.79767 R41 1.79711 -0.00002 0.00001 -0.00007 -0.00006 1.79706 A1 1.95623 -0.00001 -0.00012 -0.00019 -0.00032 1.95591 A2 1.94957 0.00001 0.00002 0.00021 0.00023 1.94980 A3 1.91872 0.00000 -0.00001 0.00001 -0.00000 1.91872 A4 1.84370 -0.00000 0.00019 0.00019 0.00039 1.84409 A5 1.93522 0.00000 0.00013 0.00015 0.00028 1.93551 A6 1.85694 -0.00001 -0.00021 -0.00036 -0.00057 1.85636 A7 1.92476 -0.00001 0.00013 0.00004 0.00017 1.92492 A8 1.92399 0.00000 -0.00002 0.00001 -0.00001 1.92398 A9 1.92326 0.00001 0.00002 0.00013 0.00015 1.92341 A10 1.88628 0.00000 0.00003 0.00004 0.00008 1.88636 A11 1.89814 -0.00000 -0.00007 -0.00008 -0.00014 1.89799 A12 1.90678 -0.00001 -0.00010 -0.00015 -0.00024 1.90654 A13 1.91315 0.00001 -0.00002 0.00010 0.00008 1.91323 A14 2.16365 0.00002 -0.00005 0.00011 0.00006 2.16371 A15 2.03395 -0.00001 -0.00003 -0.00015 -0.00019 2.03376 A16 2.08526 -0.00001 0.00003 -0.00007 -0.00005 2.08521 A17 2.12532 0.00001 -0.00008 0.00019 0.00011 2.12543 A18 2.09132 0.00001 0.00004 -0.00007 -0.00003 2.09129 A19 2.06655 -0.00003 0.00005 -0.00012 -0.00008 2.06647 A20 2.32128 -0.00001 -0.00002 -0.00000 -0.00002 2.32127 A21 2.02776 0.00001 -0.00003 0.00013 0.00010 2.02785 A22 1.93415 -0.00000 0.00005 -0.00013 -0.00008 1.93407 A23 1.81845 0.00001 -0.00009 0.00017 0.00007 1.81852 A24 1.98620 0.00000 0.00009 -0.00007 0.00002 1.98623 A25 2.18876 0.00002 -0.00015 0.00031 0.00015 2.18891 A26 2.10808 -0.00002 0.00006 -0.00024 -0.00018 2.10790 A27 2.23745 -0.00003 -0.00007 -0.00044 -0.00052 2.23694 A28 2.19860 0.00002 0.00020 0.00040 0.00059 2.19919 A29 1.84666 0.00001 -0.00003 0.00006 0.00003 1.84669 A30 1.83931 -0.00002 -0.00001 -0.00003 -0.00004 1.83927 A31 2.20649 0.00003 -0.00001 0.00004 0.00003 2.20653 A32 2.23737 -0.00001 0.00002 -0.00002 0.00001 2.23737 A33 1.94782 -0.00001 0.00000 -0.00014 -0.00014 1.94767 A34 2.24776 0.00000 0.00002 0.00018 0.00020 2.24796 A35 2.02696 -0.00001 0.00004 -0.00018 -0.00014 2.02682 A36 2.00846 0.00001 -0.00006 -0.00000 -0.00006 2.00840 A37 2.06997 -0.00000 -0.00002 -0.00008 -0.00011 2.06987 A38 1.91356 0.00000 0.00003 -0.00001 0.00001 1.91357 A39 1.91736 0.00001 0.00028 0.00049 0.00077 1.91813 A40 1.91170 -0.00001 -0.00025 -0.00058 -0.00083 1.91088 A41 1.93454 -0.00000 -0.00007 0.00008 0.00001 1.93455 A42 1.92094 0.00001 -0.00007 -0.00012 -0.00019 1.92075 A43 1.86517 0.00000 0.00008 0.00014 0.00022 1.86540 A44 1.97593 0.00002 -0.00013 0.00015 0.00002 1.97596 A45 1.90329 -0.00001 -0.00003 -0.00022 -0.00025 1.90304 A46 1.91280 -0.00000 0.00006 0.00008 0.00014 1.91293 A47 1.89386 -0.00001 0.00018 -0.00005 0.00013 1.89400 A48 1.91068 -0.00001 -0.00010 -0.00010 -0.00019 1.91049 A49 1.86384 0.00001 0.00002 0.00013 0.00015 1.86399 A50 1.97866 0.00002 -0.00009 0.00024 0.00015 1.97882 A51 1.92197 -0.00001 0.00000 -0.00017 -0.00016 1.92181 A52 1.88968 -0.00001 0.00007 -0.00018 -0.00011 1.88957 A53 1.92111 -0.00001 0.00003 0.00002 0.00006 1.92116 A54 1.88382 0.00000 -0.00005 -0.00005 -0.00009 1.88373 A55 1.86440 0.00001 0.00004 0.00012 0.00016 1.86456 A56 2.18260 0.00001 0.00007 0.00011 0.00018 2.18278 A57 2.02204 -0.00001 -0.00013 -0.00015 -0.00028 2.02176 A58 2.07853 -0.00001 0.00006 0.00004 0.00010 2.07863 A59 2.16720 0.00002 -0.00038 -0.00010 -0.00048 2.16672 A60 2.10988 -0.00003 0.00032 -0.00023 0.00009 2.10997 A61 2.00568 0.00001 0.00006 0.00030 0.00036 2.00604 A62 2.06373 0.00006 0.00005 0.00038 0.00043 2.06416 A63 1.78824 -0.00002 -0.00013 -0.00020 -0.00033 1.78790 A64 1.82334 -0.00002 -0.00006 0.00007 0.00001 1.82335 A65 1.96989 -0.00001 -0.00005 0.00002 -0.00003 1.96986 A66 1.95892 -0.00002 -0.00018 -0.00050 -0.00068 1.95824 A67 1.83735 0.00001 0.00044 0.00025 0.00069 1.83804 A68 1.95444 0.00002 -0.00013 0.00030 0.00017 1.95461 A69 1.93628 -0.00005 -0.00002 -0.00076 -0.00078 1.93550 D1 1.09793 0.00000 -0.00012 -0.00017 -0.00029 1.09764 D2 -3.10378 0.00000 -0.00001 -0.00009 -0.00010 -3.10388 D3 -0.99779 0.00000 -0.00013 -0.00018 -0.00032 -0.99811 D4 -3.12002 0.00000 0.00006 0.00008 0.00014 -3.11988 D5 -1.03855 0.00000 0.00017 0.00016 0.00033 -1.03821 D6 1.06744 0.00000 0.00005 0.00007 0.00012 1.06756 D7 -1.06278 -0.00000 -0.00019 -0.00024 -0.00043 -1.06321 D8 1.01869 -0.00000 -0.00008 -0.00015 -0.00024 1.01845 D9 3.12468 -0.00000 -0.00020 -0.00025 -0.00045 3.12423 D10 -0.91668 -0.00000 -0.00264 -0.00350 -0.00613 -0.92282 D11 -3.04366 -0.00001 -0.00272 -0.00376 -0.00648 -3.05014 D12 1.23477 -0.00000 -0.00264 -0.00352 -0.00616 1.22861 D13 -1.63741 0.00003 0.00394 0.00800 0.01194 -1.62548 D14 1.46662 0.00001 0.00750 0.00872 0.01622 1.48284 D15 0.49385 0.00003 0.00393 0.00800 0.01193 0.50578 D16 -2.68530 0.00001 0.00749 0.00873 0.01622 -2.66908 D17 2.55184 0.00003 0.00407 0.00810 0.01217 2.56401 D18 -0.62732 0.00001 0.00763 0.00883 0.01646 -0.61086 D19 3.12398 -0.00000 -0.00096 -0.00144 -0.00240 3.12158 D20 -0.01882 -0.00001 -0.00081 -0.00229 -0.00311 -0.02193 D21 0.00996 0.00001 0.00140 0.00295 0.00435 0.01432 D22 -3.13284 0.00001 0.00154 0.00210 0.00364 -3.12920 D23 3.10560 -0.00001 -0.00398 -0.00554 -0.00952 3.09608 D24 -1.04760 -0.00001 -0.00387 -0.00513 -0.00900 -1.05660 D25 0.99606 -0.00001 -0.00375 -0.00502 -0.00877 0.98729 D26 -0.06433 -0.00003 -0.00640 -0.01005 -0.01646 -0.08079 D27 2.06565 -0.00003 -0.00629 -0.00965 -0.01594 2.04971 D28 -2.17387 -0.00003 -0.00617 -0.00954 -0.01571 -2.18958 D29 -0.00281 -0.00000 0.00003 -0.00081 -0.00078 -0.00359 D30 3.13726 -0.00001 0.00017 -0.00076 -0.00058 3.13667 D31 3.13997 0.00000 -0.00011 0.00003 -0.00008 3.13990 D32 -0.00314 -0.00000 0.00003 0.00009 0.00012 -0.00302 D33 -3.14077 -0.00000 0.00008 0.00057 0.00065 -3.14012 D34 -0.00034 -0.00001 0.00022 -0.00026 -0.00004 -0.00038 D35 3.14079 0.00001 0.00003 0.00035 0.00037 3.14116 D36 0.00066 0.00002 -0.00011 0.00029 0.00018 0.00084 D37 -3.13908 0.00000 -0.00035 -0.00015 -0.00049 -3.13957 D38 0.00781 0.00000 -0.00010 -0.00001 -0.00011 0.00771 D39 0.00132 -0.00001 -0.00024 -0.00010 -0.00034 0.00098 D40 -3.13497 -0.00000 0.00001 0.00004 0.00005 -3.13493 D41 -0.00247 -0.00002 0.00043 -0.00038 0.00005 -0.00242 D42 -3.12618 -0.00000 0.00008 0.00020 0.00028 -3.12590 D43 3.11337 0.00000 0.00241 0.00095 0.00336 3.11672 D44 0.00336 0.00002 -0.00059 0.00033 -0.00026 0.00310 D45 -0.04519 -0.00001 0.00274 0.00040 0.00314 -0.04205 D46 3.12799 -0.00000 -0.00026 -0.00022 -0.00048 3.12751 D47 -3.11356 0.00001 -0.00244 -0.00070 -0.00314 -3.11670 D48 0.02261 0.00001 -0.00269 -0.00084 -0.00354 0.01907 D49 -0.00264 -0.00001 0.00047 -0.00012 0.00035 -0.00229 D50 3.13352 -0.00001 0.00021 -0.00026 -0.00005 3.13348 D51 -0.00779 0.00001 -0.00009 0.00010 0.00001 -0.00778 D52 3.14031 0.00001 0.00021 0.00027 0.00048 3.14079 D53 0.00373 -0.00003 0.00040 -0.00031 0.00009 0.00382 D54 -3.14040 0.00004 -0.00037 0.00069 0.00032 -3.14009 D55 0.00003 0.00003 -0.00048 0.00040 -0.00008 -0.00005 D56 -3.13905 -0.00004 0.00028 -0.00058 -0.00030 -3.13935 D57 -3.11363 0.00001 -0.00127 0.00027 -0.00099 -3.11462 D58 -1.00352 0.00001 -0.00114 0.00016 -0.00099 -1.00450 D59 1.03104 0.00001 -0.00110 0.00024 -0.00087 1.03018 D60 1.04987 0.00000 -0.00159 -0.00038 -0.00197 1.04790 D61 -3.12321 -0.00000 -0.00147 -0.00049 -0.00196 -3.12517 D62 -1.08865 -0.00000 -0.00143 -0.00041 -0.00184 -1.09049 D63 -1.00969 -0.00000 -0.00161 -0.00052 -0.00213 -1.01182 D64 1.10042 -0.00000 -0.00148 -0.00064 -0.00212 1.09830 D65 3.13498 -0.00000 -0.00144 -0.00056 -0.00200 3.13298 D66 -1.18593 0.00000 -0.00165 -0.00000 -0.00165 -1.18758 D67 0.97499 0.00000 -0.00167 0.00008 -0.00159 0.97340 D68 3.00756 -0.00000 -0.00158 0.00003 -0.00155 3.00600 D69 2.98182 0.00001 -0.00166 0.00021 -0.00144 2.98038 D70 -1.14044 0.00001 -0.00168 0.00029 -0.00138 -1.14183 D71 0.89213 0.00000 -0.00159 0.00024 -0.00135 0.89078 D72 0.95376 0.00001 -0.00172 0.00013 -0.00159 0.95217 D73 3.11468 0.00001 -0.00174 0.00021 -0.00153 3.11315 D74 -1.13594 0.00000 -0.00165 0.00016 -0.00150 -1.13744 D75 2.17618 -0.00000 -0.00226 0.00045 -0.00181 2.17437 D76 -0.97125 -0.00000 -0.00200 0.00041 -0.00159 -0.97284 D77 0.01479 0.00000 -0.00223 0.00047 -0.00176 0.01303 D78 -3.13264 -0.00000 -0.00197 0.00044 -0.00153 -3.13418 D79 -2.01397 -0.00001 -0.00226 0.00034 -0.00192 -2.01589 D80 1.12179 -0.00001 -0.00201 0.00031 -0.00170 1.12009 D81 3.09647 -0.00001 0.00007 -0.00094 -0.00088 3.09560 D82 -0.01235 0.00000 0.00013 0.00026 0.00039 -0.01196 D83 -0.03910 -0.00001 -0.00020 -0.00091 -0.00111 -0.04021 D84 3.13525 0.00000 -0.00013 0.00030 0.00017 3.13542 D85 -2.02817 0.00002 0.00421 0.00342 0.00763 -2.02054 D86 2.07722 0.00001 0.00435 0.00331 0.00766 2.08488 D87 0.16416 0.00002 0.00395 0.00309 0.00703 0.17119 D88 1.08242 0.00001 0.00415 0.00227 0.00642 1.08884 D89 -1.09538 0.00000 0.00430 0.00216 0.00646 -1.08892 D90 -3.00843 0.00001 0.00389 0.00194 0.00583 -3.00261 D91 2.58410 0.00004 -0.00076 0.00304 0.00227 2.58637 D92 0.34567 -0.00001 -0.00069 0.00268 0.00199 0.34766 D93 -1.79665 0.00002 -0.00073 0.00312 0.00239 -1.79427 D94 -2.32182 -0.00002 -0.00113 0.00234 0.00121 -2.32061 D95 -0.06496 0.00002 -0.00124 0.00255 0.00131 -0.06365 D96 2.08439 0.00000 -0.00112 0.00245 0.00132 2.08571 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.042444 0.001800 NO RMS Displacement 0.010725 0.001200 NO Predicted change in Energy=-2.463629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.722770 -4.139922 2.005141 2 6 0 7.626116 -3.370739 2.957472 3 8 0 6.267936 -5.334969 2.564264 4 7 0 2.545668 -0.471535 -0.202032 5 6 0 3.777285 -0.998961 -0.171483 6 6 0 4.135822 -1.986500 0.759872 7 7 0 3.445700 -2.618484 1.774304 8 6 0 4.302217 -3.427763 2.280672 9 7 0 5.531720 -3.386679 1.670396 10 6 0 5.426005 -2.450586 0.684637 11 7 0 6.361795 -2.050054 -0.174615 12 6 0 5.906271 -1.128719 -0.989616 13 7 0 4.693428 -0.588054 -1.040639 14 1 0 7.240331 -4.322553 1.072121 15 1 0 8.521535 -3.946915 3.175597 16 1 0 7.930696 -2.432947 2.509539 17 6 0 2.131574 0.565423 -1.125664 18 1 0 1.901715 -0.807025 0.477927 19 1 0 4.115569 -4.100525 3.089632 20 1 0 6.603473 -0.753346 -1.717079 21 1 0 7.105700 -3.170135 3.887302 22 1 0 7.005102 -5.839674 2.879092 23 6 0 0.652455 0.875756 -0.918510 24 6 0 0.116637 1.941558 -1.884878 25 6 0 0.685442 3.311672 -1.637253 26 6 0 1.306685 4.051472 -2.541183 27 15 0 1.911536 5.697943 -2.239989 28 1 0 2.735983 1.452935 -0.978994 29 1 0 2.302615 0.232698 -2.143294 30 1 0 0.076523 -0.035419 -1.055829 31 1 0 0.487676 1.200421 0.106910 32 1 0 0.301552 1.641358 -2.911386 33 1 0 -0.962694 2.000109 -1.763414 34 1 0 0.559370 3.699215 -0.639889 35 1 0 1.453644 3.690139 -3.545632 36 8 0 1.318586 6.799662 -2.989848 37 8 0 3.475245 5.542207 -2.501258 38 8 0 1.765157 5.894370 -0.662054 39 1 0 1.361048 6.731263 -0.460474 40 1 0 3.859110 6.339303 -2.850868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521385 0.000000 3 O 1.395576 2.420220 0.000000 4 N 5.981376 6.648218 6.720169 0.000000 5 C 4.824853 5.498108 5.699879 1.340147 0.000000 6 C 3.588903 4.350600 4.360504 2.397701 1.403996 7 N 3.620393 4.409269 3.996041 3.053744 2.553212 8 C 2.538142 3.392582 2.753527 4.241293 3.491088 9 N 1.448457 2.458315 2.266462 4.573900 3.488805 10 C 2.505830 3.294381 3.544222 3.605437 2.357634 11 N 3.041247 3.626663 4.277960 4.129807 2.790071 12 C 4.324648 4.854279 5.518460 3.513664 2.284461 13 N 5.100075 5.685850 6.165031 2.308617 1.328004 14 H 1.082474 2.146935 2.048666 6.204327 4.958377 15 H 2.154711 1.086892 2.716456 7.694001 6.511627 16 H 2.151108 1.082990 3.345071 6.340212 5.147331 17 C 7.281571 7.896541 8.095658 1.449086 2.462950 18 H 6.056663 6.744594 6.627140 0.994773 1.994076 19 H 2.824034 3.588034 2.536246 5.144824 4.513203 20 H 5.033691 5.454170 6.279630 4.340572 3.230562 21 H 2.151662 1.084277 2.671850 6.693205 5.680324 22 H 1.932009 2.547045 0.947237 7.628683 6.569422 23 C 8.399611 9.038135 9.068431 2.431622 3.719835 24 C 9.785583 10.395245 10.515760 3.815125 4.998272 25 C 10.258782 10.674225 11.116717 4.453420 5.503593 26 C 10.821366 11.191945 11.780700 5.240639 6.101329 27 P 11.745326 11.912641 12.797821 6.528234 7.253155 28 H 7.488630 7.916880 8.432379 2.084100 2.783555 29 H 7.474429 8.206232 8.299626 2.079307 2.753121 30 H 8.389820 9.177543 8.917618 2.648743 3.925063 31 H 8.426087 8.943072 9.064288 2.669496 3.966902 32 H 9.941200 10.640199 10.688761 4.103775 5.153549 33 H 10.534151 11.175886 11.172027 4.566786 5.830614 34 H 10.316770 10.623754 11.156649 4.640286 5.713776 35 H 10.949183 11.412527 11.914731 5.449009 6.226704 36 O 13.184446 13.363854 14.233534 7.883397 8.649098 37 O 11.162333 11.245803 12.319562 6.505048 6.950249 38 O 11.505601 11.545304 12.521270 6.430051 7.197731 39 H 12.369720 12.368665 13.372380 7.304137 8.104201 40 H 11.899391 11.925270 13.092545 7.424889 7.812548 6 7 8 9 10 6 C 0.000000 7 N 1.380124 0.000000 8 C 2.101847 1.282561 0.000000 9 N 2.176715 2.225399 1.373246 0.000000 10 C 1.373175 2.266533 2.182911 1.363512 0.000000 11 N 2.415008 3.553169 3.488320 2.424800 1.332082 12 C 2.632677 3.989118 4.307363 3.509179 2.186575 13 N 2.347002 3.688276 4.387266 3.985568 2.642399 14 H 3.897772 4.218547 3.300570 2.037926 2.635561 15 H 5.377122 5.430696 4.344314 3.393890 4.245726 16 H 4.202585 4.548647 3.769337 2.714563 3.099040 17 C 3.752940 4.502666 5.679819 5.915915 4.819417 18 H 2.542025 2.710326 3.985043 4.610156 3.894182 19 H 3.145996 2.091712 1.068579 2.128213 3.197427 20 H 3.707459 5.063598 5.332007 4.422452 3.167853 21 H 4.472358 4.262005 3.241474 2.727449 3.687301 22 H 5.250792 4.926050 3.671650 3.106281 4.335331 23 C 4.810749 5.221415 6.486586 6.976963 6.035015 24 C 6.211134 6.728020 7.981259 8.387682 7.354096 25 C 6.761801 7.377296 8.593671 8.904767 7.814585 26 C 7.440301 8.227218 9.389486 9.534905 8.345746 27 P 8.543844 9.361152 10.460891 10.532198 9.343632 28 H 4.100355 4.965964 6.074514 6.185247 5.024079 29 H 4.088259 4.978298 6.080202 6.170190 4.995276 30 H 4.856067 5.102277 6.363704 6.958622 6.122027 31 H 4.887923 5.110200 6.379346 6.994881 6.168527 32 H 6.429705 7.070191 8.286059 8.580707 7.478998 33 H 6.946573 7.299369 8.575296 9.109663 8.161931 34 H 6.861318 7.353404 8.563434 8.959441 7.953526 35 H 7.612862 8.489330 9.629367 9.691182 8.448866 36 O 9.959611 10.766765 11.886154 11.967870 10.767536 37 O 8.231207 9.212936 10.198583 10.067612 8.822706 38 O 8.351648 9.012699 10.099429 10.284221 9.211606 39 H 9.229735 9.836553 10.925666 11.149344 10.106509 40 H 9.079262 10.089850 11.041948 10.855145 9.602974 11 12 13 14 15 11 N 0.000000 12 C 1.311711 0.000000 13 N 2.381363 1.328876 0.000000 14 H 2.736865 4.028778 4.989685 0.000000 15 H 4.414350 5.668407 6.611581 2.491425 0.000000 16 H 3.132529 4.247751 5.146581 2.472526 1.756367 17 C 5.063594 4.139682 2.810842 7.404186 8.927130 18 H 4.675816 4.277107 3.185539 6.419722 7.807584 19 H 4.461532 5.355231 5.452569 3.726095 4.409481 20 H 2.029545 1.075266 2.033018 4.574326 6.149482 21 H 4.278685 5.421285 6.063893 3.044903 1.764794 22 H 4.909194 6.194144 6.948931 2.371103 2.443362 23 C 6.458351 5.623661 4.299665 8.624682 10.096647 24 C 7.606574 6.614224 5.297046 9.936295 11.442239 25 C 7.944080 6.884299 5.623857 10.420589 11.715587 26 C 8.269426 7.099150 5.936907 10.880644 12.194664 27 P 9.170716 8.007787 6.977902 11.822710 12.885804 28 H 5.105337 4.088493 2.828609 7.606082 8.938211 29 H 5.056046 4.021290 2.757802 7.447835 9.188838 30 H 6.658824 5.931750 4.649887 8.615558 10.223649 31 H 6.719384 5.999037 4.712098 8.776858 10.022715 32 H 7.605457 6.540597 5.268638 9.979139 11.655397 33 H 8.519169 7.587556 6.262005 10.738060 12.235666 34 H 8.181608 7.212532 5.969231 10.578988 11.679783 35 H 8.270642 7.041342 5.922341 10.909291 12.387679 36 O 10.567732 9.375874 8.352683 13.238970 14.331229 37 O 8.449135 7.259216 6.418526 11.147126 12.154636 38 O 9.191330 8.159651 7.123195 11.720512 12.539023 39 H 10.109437 9.094964 8.063111 12.613551 13.361029 40 H 9.154620 7.964074 7.208417 11.853171 12.800889 16 17 18 19 20 16 H 0.000000 17 C 7.472264 0.000000 18 H 6.566558 2.123194 0.000000 19 H 4.203869 6.593635 4.750716 0.000000 20 H 4.737813 4.699659 5.189167 6.363783 0.000000 21 H 1.767002 7.989127 6.655043 3.231530 6.123903 22 H 3.549518 8.989694 7.558950 3.379107 6.867082 23 C 8.698955 1.525455 2.518419 7.267856 6.221438 24 C 9.975305 2.555411 4.040304 8.788855 7.026358 25 C 10.133619 3.145617 4.787167 9.436624 7.180100 26 C 10.556278 3.851840 5.751006 10.298105 7.198707 27 P 11.175852 5.256701 7.049948 11.369810 7.994175 28 H 7.365798 1.083744 2.815322 7.021246 4.513305 29 H 7.773662 1.084219 2.848252 7.031866 4.432981 30 H 8.952543 2.142224 2.505814 7.072752 6.599525 31 H 8.623951 2.150550 2.483344 7.082250 6.674362 32 H 10.207361 2.774062 4.476889 9.139374 6.846545 33 H 10.816769 3.469805 4.594393 9.303684 8.051741 34 H 10.092510 3.539557 4.832970 9.348359 7.583985 35 H 10.775411 4.009948 6.050973 10.573884 7.043359 36 O 12.617619 6.557581 8.380166 12.790515 9.305799 37 O 10.419319 5.335363 7.187787 11.164692 7.073524 38 O 10.835916 5.361611 6.799036 10.931491 8.289421 39 H 11.660360 6.249302 7.615688 11.726818 9.223961 40 H 11.057311 6.268844 8.122947 12.014379 7.689127 21 22 23 24 25 21 H 0.000000 22 H 2.855353 0.000000 23 C 9.006077 9.993743 0.000000 24 C 10.406463 11.432145 1.535221 0.000000 25 C 10.665564 12.003442 2.539955 1.504017 0.000000 26 C 11.274112 12.636697 3.625777 2.509718 1.323003 27 P 11.965193 13.611245 5.156072 4.178300 2.749707 28 H 8.009247 9.289367 2.162841 2.814312 2.844808 29 H 8.427158 9.176680 2.153287 2.786661 3.514457 30 H 9.147148 9.857900 1.086643 2.144148 3.451355 31 H 8.785862 9.986229 1.088139 2.157353 2.745650 32 H 10.754955 11.594527 2.163524 1.085372 2.135588 33 H 11.124792 12.103753 2.141668 1.087721 2.110086 34 H 10.513699 12.038318 2.838700 2.198947 1.077413 35 H 11.586958 12.763741 3.932484 2.757395 2.091717 36 O 13.423216 15.051037 6.310851 5.125115 3.794266 37 O 11.397316 13.074987 5.678821 4.962342 3.674887 38 O 11.462255 13.329835 5.146879 4.453946 2.964309 39 H 12.245075 14.178734 5.915984 5.149636 3.678975 40 H 12.098458 13.822343 6.623216 5.854861 4.550998 26 27 28 29 30 26 C 0.000000 27 P 1.779728 0.000000 28 H 3.351973 4.504433 0.000000 29 H 3.966513 5.480072 1.741373 0.000000 30 H 4.519098 6.135222 3.048578 2.491977 0.000000 31 H 3.976388 5.269062 2.509549 3.048591 1.745941 32 H 2.637422 4.415734 3.113856 2.564866 2.511037 33 H 3.156437 4.707685 3.820331 3.732330 2.392493 34 H 2.073038 2.895442 3.146174 4.161234 3.788620 35 H 1.077532 2.438369 3.638283 3.826382 4.687788 36 O 2.784599 1.458651 5.885579 6.694025 7.211205 37 O 2.631832 1.593016 4.425601 5.449228 6.689580 38 O 2.671628 1.596837 4.557334 5.876858 6.178101 39 H 3.393168 2.130132 5.479056 6.778626 6.913207 40 H 3.441649 2.139524 5.351814 6.341448 7.626743 31 32 33 34 35 31 H 0.000000 32 H 3.056007 0.000000 33 H 2.498237 1.744952 0.000000 34 H 2.608988 3.075865 2.542823 0.000000 35 H 4.524693 2.434561 3.445459 3.040255 0.000000 36 O 6.452272 5.258195 5.453814 3.963772 3.161687 37 O 5.880409 5.045509 5.725921 3.919649 2.933895 38 O 4.925080 5.028891 4.880515 2.504619 3.642896 39 H 5.628047 5.747751 5.429664 3.141368 4.333037 40 H 6.820786 5.893265 6.577306 4.769359 3.645138 36 37 38 39 40 36 O 0.000000 37 O 2.543834 0.000000 38 O 2.537244 2.535960 0.000000 39 H 2.530656 3.169935 0.950962 0.000000 40 H 2.585635 0.951284 3.061620 3.479646 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.034725 -0.755225 0.103062 2 6 0 -6.130387 -1.842680 1.162734 3 8 0 -7.044582 0.198518 0.237950 4 7 0 -0.429266 1.316864 -0.146200 5 6 0 -1.390714 0.432656 -0.445847 6 6 0 -2.706868 0.585823 0.018353 7 7 0 -3.322716 1.538220 0.804747 8 6 0 -4.539537 1.140883 0.884951 9 7 0 -4.789218 -0.021996 0.198529 10 6 0 -3.600637 -0.384515 -0.362739 11 7 0 -3.336970 -1.450575 -1.116687 12 6 0 -2.078819 -1.481099 -1.486431 13 7 0 -1.106559 -0.620692 -1.203019 14 1 0 -6.052316 -1.199207 -0.884014 15 1 0 -7.062391 -2.391664 1.056345 16 1 0 -5.312682 -2.544425 1.054210 17 6 0 0.948080 1.193173 -0.579176 18 1 0 -0.693501 2.081257 0.432985 19 1 0 -5.321981 1.644307 1.410505 20 1 0 -1.785942 -2.313371 -2.101039 21 1 0 -6.095524 -1.403987 2.153688 22 1 0 -7.887655 -0.232502 0.264525 23 6 0 1.743795 2.407428 -0.110736 24 6 0 3.211748 2.378729 -0.559286 25 6 0 4.017113 1.294934 0.103167 26 6 0 4.709601 0.365152 -0.534252 27 15 0 5.708835 -0.866040 0.273912 28 1 0 1.376613 0.277419 -0.188978 29 1 0 0.982184 1.120968 -1.660450 30 1 0 1.280297 3.308145 -0.504018 31 1 0 1.697492 2.477884 0.974132 32 1 0 3.270338 2.279591 -1.638532 33 1 0 3.664415 3.334745 -0.305785 34 1 0 4.017277 1.301958 1.180557 35 1 0 4.725102 0.327671 -1.611020 36 8 0 7.149282 -0.845767 0.045078 37 8 0 5.026213 -2.225836 -0.197981 38 8 0 5.341772 -0.724849 1.821562 39 1 0 6.127951 -0.705778 2.356247 40 1 0 5.657521 -2.933233 -0.275306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6598840 0.0742183 0.0704945 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.2727598596 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000081 -0.000045 0.000064 Ang= 0.01 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40022209 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068103 0.000033100 0.000070017 2 6 -0.000029938 -0.000005503 -0.000008088 3 8 -0.000043361 0.000043135 -0.000023682 4 7 -0.000030220 -0.000099133 -0.000080706 5 6 -0.000031209 -0.000035533 -0.000009875 6 6 0.000022812 -0.000001175 0.000043353 7 7 -0.000030838 0.000039175 -0.000008215 8 6 0.000047085 0.000030836 0.000049363 9 7 -0.000081310 -0.000132183 -0.000124402 10 6 0.000025880 0.000027827 0.000016634 11 7 -0.000030267 -0.000011793 -0.000034766 12 6 0.000115319 0.000035461 0.000014278 13 7 -0.000055414 0.000005827 0.000030512 14 1 0.000004733 0.000005746 -0.000011353 15 1 0.000006848 -0.000005896 0.000002823 16 1 0.000004523 0.000004427 -0.000004043 17 6 -0.000077842 0.000014035 0.000001464 18 1 0.000012031 0.000073441 0.000054937 19 1 -0.000008565 -0.000008698 -0.000015578 20 1 0.000010446 -0.000027936 -0.000013225 21 1 0.000000833 0.000004209 0.000014884 22 1 0.000034492 -0.000017448 0.000014855 23 6 0.000023453 0.000002544 -0.000038004 24 6 0.000003528 -0.000014618 0.000005641 25 6 0.000007727 -0.000035885 -0.000015806 26 6 0.000159654 0.000385735 0.000147277 27 15 -0.000256378 -0.000352135 -0.000263731 28 1 0.000003564 0.000035835 0.000018674 29 1 0.000050505 0.000007744 0.000004394 30 1 0.000004613 -0.000008647 0.000008190 31 1 -0.000021370 0.000002652 0.000023248 32 1 -0.000016822 -0.000002077 -0.000010977 33 1 -0.000007877 -0.000006247 -0.000002445 34 1 0.000021990 0.000014706 -0.000004673 35 1 -0.000001254 -0.000022887 -0.000013373 36 8 0.000001610 0.000030310 -0.000023473 37 8 0.000039241 -0.000042864 0.000013308 38 8 0.000029585 -0.000020622 0.000132358 39 1 0.000002319 0.000033342 0.000023160 40 1 0.000021770 0.000021192 0.000017044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385735 RMS 0.000071890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378167 RMS 0.000034100 Search for a local minimum. Step number 25 out of a maximum of 216 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 15 16 17 18 19 20 21 22 23 24 25 DE= -2.86D-06 DEPred=-2.46D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 3.6124D+00 1.5990D-01 Trust test= 1.16D+00 RLast= 5.33D-02 DXMaxT set to 2.15D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00082 0.00114 0.00215 0.00257 0.00294 Eigenvalues --- 0.00303 0.00392 0.01335 0.01419 0.01562 Eigenvalues --- 0.01697 0.01757 0.01853 0.02006 0.02101 Eigenvalues --- 0.02219 0.02359 0.02473 0.02743 0.02875 Eigenvalues --- 0.03092 0.03226 0.03417 0.03454 0.04027 Eigenvalues --- 0.04549 0.04750 0.05134 0.05386 0.05467 Eigenvalues --- 0.05598 0.05640 0.05676 0.06447 0.07643 Eigenvalues --- 0.08359 0.08586 0.09251 0.09539 0.10718 Eigenvalues --- 0.12204 0.12549 0.12933 0.13394 0.14494 Eigenvalues --- 0.15115 0.15397 0.15933 0.15985 0.15999 Eigenvalues --- 0.16004 0.16011 0.16077 0.16257 0.16340 Eigenvalues --- 0.16667 0.18847 0.19330 0.20699 0.21111 Eigenvalues --- 0.21729 0.21890 0.22005 0.22111 0.22138 Eigenvalues --- 0.22939 0.23475 0.24088 0.24816 0.25009 Eigenvalues --- 0.25472 0.26244 0.28072 0.28127 0.28439 Eigenvalues --- 0.28970 0.32489 0.33658 0.33709 0.33751 Eigenvalues --- 0.33764 0.33790 0.33820 0.33830 0.33849 Eigenvalues --- 0.33912 0.34200 0.35961 0.38250 0.38464 Eigenvalues --- 0.38481 0.38508 0.39141 0.40524 0.41176 Eigenvalues --- 0.41765 0.42814 0.43953 0.45032 0.45930 Eigenvalues --- 0.48180 0.48878 0.49644 0.49728 0.51228 Eigenvalues --- 0.53676 0.56656 0.59773 0.60982 0.62737 Eigenvalues --- 0.64917 0.68344 0.69868 0.75532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.34257381D-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: 1.58051 -1.43230 -1.43843 3.00000 -0.70978 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00667976 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87500 -0.00001 0.00003 0.00004 0.00007 2.87507 R2 2.63726 -0.00002 0.00010 0.00002 0.00012 2.63737 R3 2.73719 0.00002 -0.00024 -0.00009 -0.00033 2.73686 R4 2.04558 0.00001 -0.00003 -0.00004 -0.00008 2.04550 R5 2.05393 0.00001 -0.00005 0.00001 -0.00003 2.05389 R6 2.04655 0.00001 0.00000 0.00006 0.00006 2.04661 R7 2.04899 0.00001 -0.00002 0.00002 0.00000 2.04899 R8 1.79002 0.00004 -0.00006 0.00007 0.00001 1.79003 R9 2.53251 0.00003 -0.00009 0.00009 0.00000 2.53251 R10 2.73838 0.00002 0.00007 -0.00002 0.00005 2.73843 R11 1.87985 0.00000 0.00001 0.00001 0.00002 1.87987 R12 2.65317 0.00000 -0.00025 0.00010 -0.00015 2.65302 R13 2.50956 0.00002 0.00046 -0.00021 0.00025 2.50982 R14 2.60806 -0.00001 0.00006 0.00000 0.00006 2.60812 R15 2.59493 0.00002 0.00019 -0.00005 0.00015 2.59507 R16 2.42369 0.00002 -0.00020 0.00005 -0.00016 2.42353 R17 2.59506 0.00000 0.00023 -0.00011 0.00012 2.59518 R18 2.01932 -0.00000 0.00003 0.00004 0.00007 2.01939 R19 2.57666 -0.00000 -0.00010 0.00005 -0.00005 2.57661 R20 2.51727 0.00001 -0.00015 0.00003 -0.00012 2.51715 R21 2.47877 -0.00002 0.00024 -0.00012 0.00013 2.47890 R22 2.51121 0.00008 -0.00024 0.00016 -0.00008 2.51113 R23 2.03196 0.00001 0.00005 -0.00003 0.00003 2.03198 R24 2.88269 -0.00001 0.00003 -0.00005 -0.00002 2.88267 R25 2.04798 0.00003 0.00001 0.00017 0.00018 2.04816 R26 2.04888 0.00000 -0.00011 -0.00012 -0.00023 2.04865 R27 2.90115 -0.00001 -0.00004 -0.00001 -0.00004 2.90111 R28 2.05346 0.00000 -0.00006 -0.00001 -0.00007 2.05339 R29 2.05628 0.00003 -0.00002 0.00006 0.00005 2.05633 R30 2.84218 0.00002 -0.00001 -0.00002 -0.00003 2.84215 R31 2.05106 0.00001 -0.00003 0.00002 -0.00001 2.05104 R32 2.05549 0.00001 -0.00000 0.00001 0.00001 2.05551 R33 2.50011 -0.00001 0.00002 0.00000 0.00002 2.50013 R34 2.03602 -0.00000 0.00003 -0.00002 0.00001 2.03603 R35 3.36320 -0.00038 -0.00075 0.00024 -0.00051 3.36269 R36 2.03624 0.00002 0.00002 -0.00001 0.00001 2.03625 R37 2.75645 0.00003 -0.00005 0.00006 0.00001 2.75647 R38 3.01036 0.00006 -0.00014 0.00016 0.00002 3.01039 R39 3.01759 0.00015 -0.00007 0.00010 0.00003 3.01761 R40 1.79767 0.00002 -0.00007 0.00005 -0.00002 1.79764 R41 1.79706 0.00003 -0.00003 0.00004 0.00001 1.79707 A1 1.95591 0.00000 -0.00006 -0.00019 -0.00025 1.95566 A2 1.94980 -0.00000 0.00013 0.00005 0.00018 1.94997 A3 1.91872 0.00000 -0.00002 0.00004 0.00003 1.91874 A4 1.84409 -0.00001 0.00006 0.00013 0.00020 1.84429 A5 1.93551 0.00000 0.00003 0.00017 0.00020 1.93571 A6 1.85636 0.00000 -0.00014 -0.00020 -0.00035 1.85602 A7 1.92492 -0.00000 -0.00003 0.00015 0.00012 1.92505 A8 1.92398 -0.00000 0.00003 -0.00004 -0.00001 1.92397 A9 1.92341 0.00001 0.00006 0.00010 0.00017 1.92358 A10 1.88636 -0.00000 0.00001 0.00000 0.00002 1.88638 A11 1.89799 -0.00000 -0.00002 -0.00013 -0.00014 1.89785 A12 1.90654 -0.00000 -0.00006 -0.00010 -0.00016 1.90638 A13 1.91323 -0.00001 0.00008 -0.00005 0.00003 1.91326 A14 2.16371 0.00001 0.00008 -0.00002 0.00005 2.16375 A15 2.03376 0.00001 -0.00009 -0.00002 -0.00012 2.03364 A16 2.08521 -0.00003 -0.00007 -0.00012 -0.00020 2.08502 A17 2.12543 0.00001 0.00016 -0.00009 0.00007 2.12550 A18 2.09129 0.00001 -0.00006 0.00007 0.00001 2.09129 A19 2.06647 -0.00002 -0.00009 0.00002 -0.00008 2.06640 A20 2.32127 -0.00002 -0.00003 -0.00006 -0.00009 2.32118 A21 2.02785 0.00000 0.00007 -0.00002 0.00005 2.02790 A22 1.93407 0.00002 -0.00004 0.00008 0.00004 1.93410 A23 1.81852 -0.00002 0.00007 -0.00014 -0.00007 1.81845 A24 1.98623 0.00001 -0.00002 0.00013 0.00011 1.98633 A25 2.18891 -0.00001 0.00022 -0.00023 -0.00000 2.18891 A26 2.10790 0.00000 -0.00021 0.00010 -0.00011 2.10779 A27 2.23694 -0.00001 -0.00023 -0.00018 -0.00041 2.23653 A28 2.19919 0.00000 0.00017 0.00026 0.00043 2.19963 A29 1.84669 0.00000 0.00003 -0.00006 -0.00003 1.84666 A30 1.83927 -0.00001 -0.00004 -0.00001 -0.00005 1.83922 A31 2.20653 0.00002 0.00007 -0.00004 0.00003 2.20656 A32 2.23737 -0.00000 -0.00003 0.00005 0.00002 2.23739 A33 1.94767 0.00001 -0.00012 0.00007 -0.00004 1.94763 A34 2.24796 -0.00004 0.00011 -0.00008 0.00003 2.24798 A35 2.02682 -0.00000 -0.00014 0.00005 -0.00009 2.02674 A36 2.00840 0.00004 0.00004 0.00003 0.00006 2.00846 A37 2.06987 0.00003 -0.00003 0.00004 0.00001 2.06987 A38 1.91357 -0.00000 -0.00001 0.00001 -0.00000 1.91357 A39 1.91813 0.00000 0.00020 0.00039 0.00059 1.91871 A40 1.91088 -0.00002 -0.00027 -0.00042 -0.00069 1.91019 A41 1.93455 -0.00001 0.00007 -0.00013 -0.00006 1.93449 A42 1.92075 0.00003 -0.00005 0.00015 0.00010 1.92085 A43 1.86540 -0.00001 0.00007 -0.00002 0.00005 1.86545 A44 1.97596 -0.00001 0.00008 -0.00012 -0.00005 1.97591 A45 1.90304 0.00000 -0.00011 0.00002 -0.00009 1.90294 A46 1.91293 0.00001 0.00005 0.00005 0.00010 1.91303 A47 1.89400 0.00001 -0.00006 0.00029 0.00024 1.89423 A48 1.91049 -0.00000 -0.00004 -0.00017 -0.00021 1.91028 A49 1.86399 -0.00001 0.00009 -0.00007 0.00002 1.86401 A50 1.97882 -0.00002 0.00017 -0.00010 0.00007 1.97889 A51 1.92181 0.00001 -0.00009 0.00004 -0.00006 1.92175 A52 1.88957 -0.00000 -0.00009 0.00009 -0.00001 1.88956 A53 1.92116 -0.00000 0.00001 -0.00003 -0.00002 1.92114 A54 1.88373 0.00002 -0.00005 0.00004 -0.00001 1.88372 A55 1.86456 -0.00001 0.00005 -0.00002 0.00003 1.86459 A56 2.18278 -0.00001 0.00002 -0.00000 0.00002 2.18280 A57 2.02176 0.00003 -0.00005 0.00003 -0.00002 2.02174 A58 2.07863 -0.00002 0.00003 -0.00003 -0.00000 2.07863 A59 2.16672 0.00006 0.00009 -0.00010 -0.00001 2.16671 A60 2.10997 -0.00005 -0.00026 0.00012 -0.00014 2.10983 A61 2.00604 -0.00001 0.00015 -0.00002 0.00014 2.00618 A62 2.06416 0.00003 0.00058 0.00018 0.00075 2.06492 A63 1.78790 -0.00003 0.00006 -0.00033 -0.00027 1.78763 A64 1.82335 0.00000 -0.00049 -0.00000 -0.00049 1.82286 A65 1.96986 0.00002 -0.00050 0.00010 -0.00040 1.96945 A66 1.95824 0.00002 -0.00007 -0.00008 -0.00016 1.95808 A67 1.83804 -0.00006 0.00044 0.00013 0.00057 1.83861 A68 1.95461 0.00002 -0.00002 0.00010 0.00008 1.95469 A69 1.93550 0.00003 -0.00025 0.00022 -0.00003 1.93547 D1 1.09764 0.00001 -0.00007 -0.00027 -0.00034 1.09730 D2 -3.10388 0.00000 -0.00005 -0.00019 -0.00024 -3.10412 D3 -0.99811 0.00001 -0.00006 -0.00028 -0.00034 -0.99845 D4 -3.11988 -0.00001 0.00006 -0.00020 -0.00014 -3.12002 D5 -1.03821 -0.00001 0.00007 -0.00012 -0.00005 -1.03826 D6 1.06756 -0.00001 0.00006 -0.00021 -0.00014 1.06742 D7 -1.06321 -0.00000 -0.00005 -0.00039 -0.00044 -1.06366 D8 1.01845 -0.00000 -0.00003 -0.00032 -0.00035 1.01810 D9 3.12423 -0.00000 -0.00005 -0.00040 -0.00045 3.12378 D10 -0.92282 -0.00000 -0.00094 -0.00280 -0.00374 -0.92655 D11 -3.05014 0.00000 -0.00110 -0.00283 -0.00393 -3.05408 D12 1.22861 0.00000 -0.00099 -0.00275 -0.00373 1.22487 D13 -1.62548 0.00003 0.00319 0.00737 0.01056 -1.61492 D14 1.48284 -0.00001 0.00235 0.00810 0.01044 1.49329 D15 0.50578 0.00002 0.00323 0.00725 0.01048 0.51626 D16 -2.66908 -0.00002 0.00239 0.00798 0.01036 -2.65872 D17 2.56401 0.00002 0.00323 0.00741 0.01064 2.57465 D18 -0.61086 -0.00002 0.00238 0.00814 0.01053 -0.60033 D19 3.12158 -0.00002 -0.00089 -0.00308 -0.00397 3.11761 D20 -0.02193 -0.00001 -0.00168 -0.00152 -0.00320 -0.02513 D21 0.01432 0.00001 0.00193 0.00235 0.00428 0.01859 D22 -3.12920 0.00002 0.00114 0.00391 0.00505 -3.12415 D23 3.09608 0.00000 -0.00204 -0.00470 -0.00675 3.08933 D24 -1.05660 -0.00000 -0.00184 -0.00460 -0.00644 -1.06304 D25 0.98729 -0.00002 -0.00181 -0.00464 -0.00644 0.98085 D26 -0.08079 -0.00003 -0.00494 -0.01028 -0.01522 -0.09602 D27 2.04971 -0.00003 -0.00474 -0.01018 -0.01492 2.03479 D28 -2.18958 -0.00005 -0.00470 -0.01022 -0.01492 -2.20450 D29 -0.00359 0.00000 -0.00068 0.00061 -0.00007 -0.00367 D30 3.13667 -0.00000 -0.00071 0.00076 0.00005 3.13672 D31 3.13990 -0.00001 0.00010 -0.00093 -0.00083 3.13906 D32 -0.00302 -0.00001 0.00007 -0.00078 -0.00071 -0.00373 D33 -3.14012 -0.00001 0.00045 -0.00033 0.00012 -3.13999 D34 -0.00038 0.00000 -0.00031 0.00118 0.00087 0.00049 D35 3.14116 -0.00000 0.00022 0.00013 0.00035 3.14151 D36 0.00084 0.00000 0.00025 -0.00002 0.00023 0.00107 D37 -3.13957 0.00000 -0.00001 -0.00021 -0.00022 -3.13979 D38 0.00771 0.00001 0.00004 0.00009 0.00013 0.00783 D39 0.00098 -0.00000 -0.00003 -0.00009 -0.00012 0.00086 D40 -3.13493 0.00000 0.00002 0.00021 0.00023 -3.13470 D41 -0.00242 -0.00000 -0.00038 0.00012 -0.00025 -0.00268 D42 -3.12590 -0.00000 0.00006 0.00018 0.00023 -3.12567 D43 3.11672 -0.00003 -0.00034 0.00044 0.00010 3.11682 D44 0.00310 0.00000 0.00037 -0.00018 0.00019 0.00329 D45 -0.04205 -0.00003 -0.00075 0.00038 -0.00036 -0.04241 D46 3.12751 0.00000 -0.00004 -0.00024 -0.00028 3.12724 D47 -3.11670 0.00003 0.00051 -0.00044 0.00008 -3.11663 D48 0.01907 0.00003 0.00046 -0.00075 -0.00028 0.01879 D49 -0.00229 -0.00000 -0.00018 0.00016 -0.00003 -0.00232 D50 3.13348 -0.00000 -0.00023 -0.00015 -0.00038 3.13309 D51 -0.00778 0.00001 0.00010 0.00017 0.00027 -0.00751 D52 3.14079 0.00001 0.00016 0.00054 0.00070 3.14149 D53 0.00382 -0.00002 -0.00039 0.00029 -0.00010 0.00372 D54 -3.14009 0.00002 0.00063 -0.00059 0.00004 -3.14004 D55 -0.00005 0.00001 0.00052 -0.00100 -0.00048 -0.00053 D56 -3.13935 -0.00003 -0.00049 -0.00013 -0.00062 -3.13997 D57 -3.11462 0.00000 0.00041 -0.00095 -0.00054 -3.11516 D58 -1.00450 0.00001 0.00031 -0.00064 -0.00034 -1.00484 D59 1.03018 0.00000 0.00037 -0.00069 -0.00031 1.02987 D60 1.04790 0.00000 0.00013 -0.00137 -0.00123 1.04666 D61 -3.12517 0.00001 0.00003 -0.00106 -0.00103 -3.12620 D62 -1.09049 0.00000 0.00009 -0.00110 -0.00101 -1.09149 D63 -1.01182 -0.00000 0.00004 -0.00136 -0.00133 -1.01315 D64 1.09830 0.00000 -0.00007 -0.00105 -0.00112 1.09717 D65 3.13298 -0.00000 -0.00000 -0.00110 -0.00110 3.13188 D66 -1.18758 0.00001 0.00082 0.00090 0.00172 -1.18586 D67 0.97340 0.00001 0.00088 0.00081 0.00169 0.97509 D68 3.00600 0.00000 0.00084 0.00086 0.00169 3.00770 D69 2.98038 0.00001 0.00095 0.00075 0.00170 2.98208 D70 -1.14183 0.00001 0.00102 0.00066 0.00168 -1.14015 D71 0.89078 0.00000 0.00097 0.00070 0.00168 0.89246 D72 0.95217 0.00001 0.00090 0.00076 0.00166 0.95383 D73 3.11315 0.00001 0.00096 0.00067 0.00164 3.11478 D74 -1.13744 0.00000 0.00092 0.00071 0.00164 -1.13580 D75 2.17437 0.00000 0.00222 -0.00181 0.00041 2.17477 D76 -0.97284 0.00000 0.00195 -0.00129 0.00066 -0.97218 D77 0.01303 -0.00000 0.00221 -0.00176 0.00045 0.01348 D78 -3.13418 0.00000 0.00194 -0.00124 0.00071 -3.13347 D79 -2.01589 -0.00000 0.00217 -0.00174 0.00043 -2.01545 D80 1.12009 0.00000 0.00191 -0.00122 0.00069 1.12078 D81 3.09560 -0.00000 -0.00086 0.00039 -0.00047 3.09513 D82 -0.01196 -0.00001 -0.00003 0.00012 0.00009 -0.01187 D83 -0.04021 -0.00001 -0.00059 -0.00014 -0.00074 -0.04094 D84 3.13542 -0.00001 0.00024 -0.00042 -0.00017 3.13525 D85 -2.02054 -0.00002 0.00302 0.00203 0.00504 -2.01550 D86 2.08488 -0.00004 0.00325 0.00206 0.00531 2.09019 D87 0.17119 0.00004 0.00291 0.00204 0.00495 0.17614 D88 1.08884 -0.00001 0.00222 0.00229 0.00451 1.09335 D89 -1.08892 -0.00003 0.00246 0.00231 0.00477 -1.08415 D90 -3.00261 0.00004 0.00212 0.00230 0.00441 -2.99820 D91 2.58637 0.00003 -0.00141 0.00182 0.00042 2.58679 D92 0.34766 0.00000 -0.00186 0.00178 -0.00008 0.34758 D93 -1.79427 0.00001 -0.00177 0.00174 -0.00003 -1.79430 D94 -2.32061 -0.00005 -0.00536 -0.00212 -0.00749 -2.32810 D95 -0.06365 0.00001 -0.00504 -0.00195 -0.00700 -0.07065 D96 2.08571 0.00001 -0.00541 -0.00180 -0.00721 2.07851 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.026744 0.001800 NO RMS Displacement 0.006675 0.001200 NO Predicted change in Energy=-1.076868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723228 -4.138393 2.006318 2 6 0 7.624848 -3.373237 2.963577 3 8 0 6.267278 -5.335627 2.559979 4 7 0 2.546908 -0.470111 -0.202374 5 6 0 3.777389 -1.000307 -0.174006 6 6 0 4.137081 -1.984552 0.760267 7 7 0 3.449176 -2.610404 1.780036 8 6 0 4.305739 -3.419131 2.286994 9 7 0 5.533142 -3.383771 1.672010 10 6 0 5.425984 -2.451978 0.682379 11 7 0 6.359588 -2.057313 -0.181855 12 6 0 5.903330 -1.138105 -0.998951 13 7 0 4.691666 -0.594704 -1.047811 14 1 0 7.242507 -4.317205 1.073559 15 1 0 8.519620 -3.950486 3.181438 16 1 0 7.930651 -2.433757 2.519962 17 6 0 2.133168 0.567125 -1.125894 18 1 0 1.905868 -0.798426 0.483828 19 1 0 4.120509 -4.087969 3.099575 20 1 0 6.598841 -0.767499 -1.730486 21 1 0 7.102673 -3.175969 3.893135 22 1 0 7.004075 -5.843097 2.871226 23 6 0 0.652867 0.874151 -0.922374 24 6 0 0.117716 1.940549 -1.888420 25 6 0 0.684836 3.310908 -1.638402 26 6 0 1.306500 4.052454 -2.540626 27 15 0 1.908613 5.699165 -2.236857 28 1 0 2.735281 1.455975 -0.977176 29 1 0 2.307613 0.235253 -2.143096 30 1 0 0.079268 -0.037994 -1.062701 31 1 0 0.484484 1.196952 0.103077 32 1 0 0.304642 1.641624 -2.914929 33 1 0 -0.961874 1.997989 -1.768689 34 1 0 0.557318 3.696989 -0.640649 35 1 0 1.454959 3.692414 -3.545322 36 8 0 1.311589 6.802344 -2.981332 37 8 0 3.471730 5.547232 -2.503917 38 8 0 1.766306 5.890292 -0.657883 39 1 0 1.366920 6.728494 -0.452341 40 1 0 3.852965 6.346124 -2.852270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521423 0.000000 3 O 1.395637 2.420095 0.000000 4 N 5.981326 6.651080 6.719002 0.000000 5 C 4.824869 5.502560 5.698177 1.340148 0.000000 6 C 3.588848 4.352878 4.359634 2.397678 1.403917 7 N 3.620134 4.406691 3.997105 3.053668 2.553119 8 C 2.537788 3.387677 2.755922 4.241128 3.490901 9 N 1.448282 2.458351 2.266536 4.573874 3.488745 10 C 2.505923 3.299635 3.542399 3.605505 2.357670 11 N 3.041583 3.636796 4.274754 4.129910 2.790175 12 C 4.324997 4.864265 5.515218 3.513733 2.284545 13 N 5.100262 5.693421 6.162390 2.308739 1.328139 14 H 1.082434 2.146958 2.048829 6.202966 4.956337 15 H 2.154818 1.086874 2.716224 7.696524 6.515467 16 H 2.151158 1.083021 3.345035 6.344424 5.153817 17 C 7.281573 7.899923 8.094381 1.449113 2.463006 18 H 6.056428 6.744298 6.627103 0.994785 1.994014 19 H 2.823456 3.579069 2.540951 5.144704 4.513061 20 H 5.034094 5.465967 6.275812 4.340705 3.230700 21 H 2.151817 1.084278 2.671949 6.697003 5.686180 22 H 1.932086 2.548352 0.947243 7.627734 6.567918 23 C 8.399531 9.041540 9.066958 2.431632 3.719716 24 C 9.785464 10.398810 10.514186 3.815102 4.998105 25 C 10.258569 10.678005 11.115423 4.452594 5.504082 26 C 10.821535 11.196369 11.779709 5.240193 6.102178 27 P 11.745748 11.917565 12.797431 6.527366 7.254695 28 H 7.490120 7.922038 8.432812 2.084612 2.786466 29 H 7.472889 8.208064 8.296539 2.078750 2.750303 30 H 8.388943 9.179899 8.915166 2.648799 3.923254 31 H 8.426752 8.947284 9.063755 2.669455 3.968368 32 H 9.941103 10.643829 10.686893 4.104283 5.152905 33 H 10.534071 11.179277 11.170494 4.566882 5.830387 34 H 10.315914 10.626784 11.155080 4.638456 5.714123 35 H 10.949744 11.417387 11.913800 5.449245 6.227446 36 O 13.185682 13.369430 14.233598 7.882717 8.651163 37 O 11.168070 11.256849 12.324559 6.508519 6.956449 38 O 11.499720 11.543416 12.515376 6.424294 7.194369 39 H 12.362212 12.364269 13.365276 7.298957 8.100753 40 H 11.906695 11.938056 13.099033 7.428916 7.819774 6 7 8 9 10 6 C 0.000000 7 N 1.380157 0.000000 8 C 2.101752 1.282478 0.000000 9 N 2.176712 2.225463 1.373308 0.000000 10 C 1.373253 2.266654 2.182916 1.363485 0.000000 11 N 2.415041 3.553227 3.488275 2.424730 1.332020 12 C 2.632670 3.989148 4.307298 3.509143 2.186548 13 N 2.346995 3.688298 4.387169 3.985524 2.642394 14 H 3.896549 4.219199 3.302054 2.037491 2.632841 15 H 5.378997 5.428550 4.340410 3.393905 4.249871 16 H 4.205887 4.545582 3.763671 2.714700 3.106509 17 C 3.752909 4.502554 5.679623 5.915883 4.819489 18 H 2.541973 2.710207 3.984833 4.610088 3.894210 19 H 3.145950 2.091667 1.068617 2.128232 3.197432 20 H 3.707469 5.063640 5.331943 4.422394 3.167804 21 H 4.475385 4.258297 3.234447 2.727637 3.693833 22 H 5.250159 4.927302 3.673955 3.106452 4.333718 23 C 4.810739 5.221541 6.486586 6.976949 6.034983 24 C 6.211059 6.728102 7.981215 8.387603 7.353979 25 C 6.761176 7.374905 8.591456 8.904135 7.815073 26 C 7.439995 8.225135 9.387542 9.534582 8.346589 27 P 8.543321 9.357227 10.457283 10.531675 9.345318 28 H 4.101338 4.964604 6.073533 6.186223 5.026539 29 H 4.087053 4.979146 6.080521 6.168988 4.992871 30 H 4.855734 5.104383 6.365188 6.958277 6.120457 31 H 4.888285 5.108576 6.378065 6.995250 6.169984 32 H 6.429915 7.071812 8.287342 8.580899 7.478392 33 H 6.946625 7.299870 8.575635 9.109720 8.161781 34 H 6.859823 7.348861 8.559260 8.957923 7.953874 35 H 7.613135 8.488925 9.628964 9.691467 8.449618 36 O 9.959544 10.762886 11.882709 11.967959 10.770028 37 O 8.235615 9.214108 10.200200 10.072269 8.829437 38 O 8.345351 9.002073 10.088924 10.277436 9.207769 39 H 9.222873 9.825188 10.913979 11.141283 10.101716 40 H 9.084674 10.091615 11.044332 10.861075 9.611177 11 12 13 14 15 11 N 0.000000 12 C 1.311778 0.000000 13 N 2.381400 1.328834 0.000000 14 H 2.731799 4.024347 4.986382 0.000000 15 H 4.422847 5.677157 6.618236 2.491718 0.000000 16 H 3.147977 4.262804 5.157726 2.472449 1.756389 17 C 5.063745 4.139812 2.811025 7.402677 8.930212 18 H 4.675848 4.277116 3.185607 6.419448 7.807324 19 H 4.461482 5.355191 5.452516 3.728828 4.402021 20 H 2.029562 1.075280 2.033032 4.569178 6.160178 21 H 4.290583 5.433583 6.073617 3.044993 1.764690 22 H 4.905999 6.190869 6.946345 2.369979 2.444399 23 C 6.458213 5.623380 4.299439 8.623067 10.099713 24 C 7.606329 6.613818 5.296712 9.934558 11.445512 25 C 7.946203 6.887328 5.626482 10.418536 11.719323 26 C 8.272046 7.102782 5.940028 10.878865 12.199105 27 P 9.175901 8.014889 6.983696 11.821039 12.891047 28 H 5.109924 4.094662 2.835087 7.605932 8.943292 29 H 5.051814 4.015514 2.751761 7.444792 9.190218 30 H 6.655521 5.927394 4.645898 8.613202 10.225451 31 H 6.722222 6.002570 4.715396 8.776026 10.026756 32 H 7.603565 6.537826 5.266240 9.977457 11.658613 33 H 8.518646 7.586739 6.261329 10.736476 12.238744 34 H 8.184670 7.217088 5.973043 10.576274 11.682914 35 H 8.272101 7.043147 5.923953 10.907968 12.392443 36 O 10.574161 9.384277 8.359411 13.238667 14.337322 37 O 8.459362 7.271268 6.428987 11.150077 12.165981 38 O 9.191804 8.162699 7.124952 11.712372 12.537485 39 H 10.108922 9.097317 8.064599 12.603903 13.356874 40 H 9.166898 7.978250 7.220429 11.857813 12.814190 16 17 18 19 20 16 H 0.000000 17 C 7.477190 0.000000 18 H 6.566443 2.123111 0.000000 19 H 4.193990 6.593483 4.750564 0.000000 20 H 4.755675 4.699892 5.189233 6.363736 0.000000 21 H 1.766927 7.993584 6.654537 3.217885 6.138378 22 H 3.550427 8.988528 7.559106 3.383426 6.863065 23 C 8.703912 1.525443 2.518914 7.267960 6.221147 24 C 9.980498 2.555345 4.040672 8.788940 7.025912 25 C 10.138787 3.144626 4.783451 9.433751 7.184520 26 C 10.562190 3.851281 5.747834 10.295484 7.203967 27 P 11.181981 5.255711 7.044205 11.364769 8.004523 28 H 7.372371 1.083841 2.811544 7.019549 4.520885 29 H 7.777293 1.084099 2.851425 7.032954 4.426103 30 H 8.956527 2.142117 2.511269 7.075201 6.594160 31 H 8.629530 2.150630 2.479281 7.080259 6.678800 32 H 10.212874 2.774654 4.479879 9.141298 6.842786 33 H 10.821733 3.469848 4.595401 9.304273 8.050701 34 H 10.096611 3.537628 4.826157 9.342975 7.590744 35 H 10.782033 4.010116 6.050208 10.573276 7.045848 36 O 12.624650 6.557103 8.374497 12.785397 9.317842 37 O 10.431564 5.337805 7.186510 11.164996 7.088924 38 O 10.834557 5.356279 6.786894 10.919086 8.296387 39 H 11.656071 6.245261 7.604039 11.712994 9.230198 40 H 11.071347 6.271755 8.121904 12.015254 7.707260 21 22 23 24 25 21 H 0.000000 22 H 2.857900 0.000000 23 C 9.010693 9.992530 0.000000 24 C 10.411280 11.430718 1.535199 0.000000 25 C 10.670806 12.002721 2.539981 1.504001 0.000000 26 C 11.280026 12.636155 3.625960 2.509726 1.323013 27 P 11.971761 13.611761 5.156115 4.178028 2.749464 28 H 8.015543 9.290277 2.162862 2.813686 2.842943 29 H 8.430013 9.173141 2.153263 2.787211 3.513940 30 H 9.150705 9.855351 1.086607 2.144276 3.451563 31 H 8.791325 9.986491 1.088164 2.157200 2.746215 32 H 10.759747 11.592370 2.163458 1.085365 2.135550 33 H 11.129376 12.102387 2.141647 1.087726 2.110067 34 H 10.518289 12.037740 2.838470 2.198923 1.077418 35 H 11.593187 12.762866 3.932660 2.757278 2.091646 36 O 13.429880 15.052043 6.310047 5.124144 3.792942 37 O 11.410532 13.080872 5.681985 4.963509 3.676553 38 O 11.462358 13.325210 5.145034 4.453374 2.963818 39 H 12.242565 14.172809 5.916430 5.152403 3.681287 40 H 12.113271 13.829859 6.626282 5.855783 4.552258 26 27 28 29 30 26 C 0.000000 27 P 1.779459 0.000000 28 H 3.350746 4.502759 0.000000 29 H 3.966267 5.479263 1.741388 0.000000 30 H 4.519084 6.135156 3.048551 2.491474 0.000000 31 H 3.977281 5.270043 2.510005 3.048599 1.745946 32 H 2.637408 4.415444 3.114058 2.566223 2.510509 33 H 3.156300 4.707184 3.819585 3.733225 2.393245 34 H 2.073051 2.895270 3.143075 4.159867 3.789031 35 H 1.077536 2.438224 3.638167 3.826907 4.687417 36 O 2.784986 1.458659 5.884489 6.694878 7.210408 37 O 2.631337 1.593029 4.428508 5.449998 6.691835 38 O 2.670916 1.596853 4.550168 5.871825 6.176937 39 H 3.394964 2.130128 5.472415 6.775377 6.914908 40 H 3.441298 2.139578 5.355255 6.343010 7.628913 31 32 33 34 35 31 H 0.000000 32 H 3.055885 0.000000 33 H 2.497423 1.744971 0.000000 34 H 2.609333 3.075828 2.543033 0.000000 35 H 4.525480 2.434413 3.445081 3.040215 0.000000 36 O 6.451210 5.258458 5.451694 3.961181 3.163907 37 O 5.886000 5.045112 5.726651 3.922877 2.931253 38 O 4.924385 5.028110 4.881278 2.504501 3.642103 39 H 5.628956 5.750567 5.434495 3.143397 4.334982 40 H 6.826032 5.892948 6.577469 4.771842 3.643203 36 37 38 39 40 36 O 0.000000 37 O 2.543510 0.000000 38 O 2.537129 2.536534 0.000000 39 H 2.530674 3.167739 0.950968 0.000000 40 H 2.585225 0.951272 3.062232 3.476534 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.034513 -0.755230 0.105390 2 6 0 -6.134682 -1.839677 1.167777 3 8 0 -7.043416 0.200303 0.235284 4 7 0 -0.428453 1.314907 -0.145396 5 6 0 -1.391178 0.433176 -0.448230 6 6 0 -2.706046 0.584122 0.020085 7 7 0 -3.319348 1.531924 0.814040 8 6 0 -4.536032 1.134591 0.895011 9 7 0 -4.788233 -0.023785 0.201805 10 6 0 -3.601364 -0.383365 -0.364882 11 7 0 -3.340189 -1.444884 -1.125961 12 6 0 -2.082792 -1.474055 -1.498604 13 7 0 -1.109305 -0.616145 -1.212053 14 1 0 -6.050059 -1.201830 -0.880495 15 1 0 -7.067358 -2.387353 1.060714 16 1 0 -5.317893 -2.543131 1.063173 17 6 0 0.948818 1.190694 -0.578553 18 1 0 -0.689995 2.073715 0.442314 19 1 0 -5.316944 1.635169 1.425614 20 1 0 -1.791959 -2.302735 -2.119034 21 1 0 -6.101441 -1.398541 2.157703 22 1 0 -7.887384 -0.229224 0.257519 23 6 0 1.744031 2.406768 -0.114034 24 6 0 3.211980 2.377128 -0.562458 25 6 0 4.017230 1.294331 0.101727 26 6 0 4.709999 0.363708 -0.534179 27 15 0 5.709479 -0.865650 0.275880 28 1 0 1.378508 0.276242 -0.186311 29 1 0 0.981812 1.115665 -1.659549 30 1 0 1.280018 3.305946 -0.510121 31 1 0 1.697909 2.480688 0.970637 32 1 0 3.270548 2.276211 -1.641533 33 1 0 3.664764 3.333503 -0.310499 34 1 0 4.016859 1.302713 1.179112 35 1 0 4.725812 0.324895 -1.610900 36 8 0 7.150777 -0.842229 0.052732 37 8 0 5.032000 -2.226453 -0.200541 38 8 0 5.336285 -0.726570 1.822270 39 1 0 6.120210 -0.712570 2.360421 40 1 0 5.665238 -2.932280 -0.276277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6596200 0.0741869 0.0705020 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1874.1966969681 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000479 0.000005 0.000044 Ang= -0.06 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40022419 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094780 0.000019084 0.000088634 2 6 -0.000030773 0.000013018 -0.000019548 3 8 -0.000052282 0.000036832 -0.000026683 4 7 -0.000073416 -0.000148286 -0.000132403 5 6 0.000114800 0.000130058 0.000005958 6 6 0.000032278 -0.000051396 -0.000001544 7 7 -0.000019204 0.000083631 -0.000005246 8 6 0.000096175 -0.000063097 0.000047462 9 7 -0.000142721 -0.000133105 -0.000095291 10 6 0.000001964 0.000059597 0.000030120 11 7 -0.000046397 0.000043785 -0.000054172 12 6 0.000123980 -0.000033585 0.000004012 13 7 -0.000143820 -0.000051470 0.000054602 14 1 -0.000007764 0.000003801 -0.000017599 15 1 0.000008603 -0.000008533 0.000000976 16 1 0.000006944 0.000006532 -0.000003139 17 6 -0.000060482 0.000005980 0.000026194 18 1 0.000017578 0.000076332 0.000056174 19 1 -0.000016015 -0.000005008 -0.000010796 20 1 0.000003125 -0.000013125 0.000003727 21 1 -0.000000621 0.000001403 0.000014228 22 1 0.000036360 -0.000014701 0.000023230 23 6 0.000033973 0.000012080 -0.000034371 24 6 -0.000001469 -0.000022483 -0.000010209 25 6 0.000026312 -0.000032338 0.000013823 26 6 0.000075359 0.000272761 0.000100215 27 15 -0.000228918 -0.000251717 -0.000205917 28 1 0.000002692 0.000030361 0.000016578 29 1 0.000051943 0.000008802 -0.000000388 30 1 -0.000000759 -0.000004116 0.000011941 31 1 -0.000020732 0.000005658 0.000028946 32 1 -0.000017434 -0.000000339 -0.000017621 33 1 -0.000006023 -0.000008539 -0.000007968 34 1 0.000012416 0.000021372 -0.000010650 35 1 -0.000001450 -0.000009464 -0.000013412 36 8 -0.000005601 0.000034778 -0.000039736 37 8 0.000084156 -0.000053062 0.000036474 38 8 0.000055957 -0.000005104 0.000114388 39 1 -0.000019468 0.000020468 0.000029865 40 1 0.000015954 0.000023131 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272761 RMS 0.000066899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258596 RMS 0.000030132 Search for a local minimum. Step number 26 out of a maximum of 216 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.11D-06 DEPred=-1.08D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 3.6124D+00 1.3157D-01 Trust test= 1.96D+00 RLast= 4.39D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00110 0.00215 0.00259 0.00284 Eigenvalues --- 0.00302 0.00381 0.01337 0.01422 0.01541 Eigenvalues --- 0.01600 0.01707 0.01853 0.02048 0.02122 Eigenvalues --- 0.02219 0.02428 0.02583 0.02736 0.02980 Eigenvalues --- 0.03112 0.03268 0.03441 0.03496 0.04032 Eigenvalues --- 0.04554 0.04756 0.05144 0.05388 0.05468 Eigenvalues --- 0.05598 0.05639 0.05699 0.06445 0.07720 Eigenvalues --- 0.08364 0.08590 0.09250 0.09551 0.10721 Eigenvalues --- 0.12204 0.12556 0.12935 0.13338 0.14550 Eigenvalues --- 0.15235 0.15530 0.15934 0.15985 0.15998 Eigenvalues --- 0.16004 0.16019 0.16075 0.16238 0.16341 Eigenvalues --- 0.16659 0.18843 0.19396 0.20791 0.21254 Eigenvalues --- 0.21746 0.21899 0.22027 0.22142 0.22162 Eigenvalues --- 0.22836 0.23628 0.24099 0.24786 0.25007 Eigenvalues --- 0.25485 0.26241 0.28080 0.28162 0.28443 Eigenvalues --- 0.28956 0.32494 0.33643 0.33709 0.33731 Eigenvalues --- 0.33764 0.33787 0.33819 0.33828 0.33848 Eigenvalues --- 0.33907 0.34119 0.36864 0.38115 0.38257 Eigenvalues --- 0.38467 0.38499 0.38522 0.40513 0.41179 Eigenvalues --- 0.41758 0.42192 0.43676 0.44538 0.45970 Eigenvalues --- 0.48025 0.48878 0.49647 0.49723 0.51300 Eigenvalues --- 0.53605 0.56583 0.59798 0.61114 0.62513 Eigenvalues --- 0.65153 0.68278 0.70067 0.75030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.42887552D-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: 1.55460 0.45401 -1.78611 -0.30325 1.08075 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00985992 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00005183 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87507 -0.00001 0.00012 -0.00002 0.00010 2.87517 R2 2.63737 -0.00002 0.00025 -0.00008 0.00017 2.63754 R3 2.73686 0.00003 -0.00067 0.00021 -0.00046 2.73639 R4 2.04550 0.00001 -0.00013 0.00002 -0.00011 2.04539 R5 2.05389 0.00001 -0.00010 0.00005 -0.00005 2.05385 R6 2.04661 0.00001 0.00007 0.00002 0.00008 2.04669 R7 2.04899 0.00001 -0.00003 0.00003 0.00000 2.04899 R8 1.79003 0.00004 -0.00008 0.00009 0.00001 1.79004 R9 2.53251 0.00005 -0.00012 0.00015 0.00002 2.53253 R10 2.73843 0.00001 0.00011 -0.00004 0.00007 2.73850 R11 1.87987 0.00000 0.00003 -0.00001 0.00003 1.87990 R12 2.65302 0.00003 -0.00042 0.00029 -0.00013 2.65289 R13 2.50982 -0.00008 0.00075 -0.00053 0.00022 2.51004 R14 2.60812 -0.00000 0.00015 -0.00006 0.00009 2.60821 R15 2.59507 -0.00003 0.00034 -0.00022 0.00012 2.59519 R16 2.42353 0.00007 -0.00040 0.00023 -0.00017 2.42336 R17 2.59518 -0.00004 0.00035 -0.00025 0.00010 2.59527 R18 2.01939 -0.00000 0.00012 -0.00001 0.00011 2.01950 R19 2.57661 0.00004 -0.00015 0.00012 -0.00003 2.57659 R20 2.51715 0.00002 -0.00029 0.00017 -0.00012 2.51703 R21 2.47890 -0.00006 0.00040 -0.00031 0.00008 2.47898 R22 2.51113 0.00008 -0.00040 0.00032 -0.00007 2.51106 R23 2.03198 -0.00001 0.00008 -0.00006 0.00003 2.03201 R24 2.88267 -0.00000 0.00003 -0.00003 0.00000 2.88267 R25 2.04816 0.00003 0.00015 0.00009 0.00024 2.04840 R26 2.04865 0.00001 -0.00036 0.00004 -0.00031 2.04834 R27 2.90111 0.00000 -0.00001 0.00001 -0.00001 2.90110 R28 2.05339 0.00000 -0.00014 0.00003 -0.00011 2.05328 R29 2.05633 0.00003 0.00001 0.00008 0.00008 2.05641 R30 2.84215 0.00003 -0.00006 0.00006 0.00000 2.84215 R31 2.05104 0.00001 -0.00005 0.00004 -0.00001 2.05103 R32 2.05551 0.00000 -0.00001 0.00001 -0.00000 2.05550 R33 2.50013 -0.00001 0.00003 -0.00002 0.00002 2.50015 R34 2.03603 -0.00000 0.00005 -0.00003 0.00002 2.03604 R35 3.36269 -0.00026 -0.00080 0.00016 -0.00064 3.36205 R36 2.03625 0.00002 0.00001 0.00001 0.00001 2.03626 R37 2.75647 0.00005 -0.00006 0.00005 -0.00001 2.75645 R38 3.01039 0.00010 -0.00034 0.00035 0.00001 3.01040 R39 3.01761 0.00014 -0.00011 0.00019 0.00008 3.01769 R40 1.79764 0.00003 -0.00010 0.00006 -0.00003 1.79761 R41 1.79707 0.00003 -0.00004 0.00004 -0.00000 1.79706 A1 1.95566 0.00001 -0.00035 0.00006 -0.00030 1.95536 A2 1.94997 -0.00001 0.00032 -0.00012 0.00019 1.95017 A3 1.91874 0.00000 0.00001 0.00006 0.00007 1.91881 A4 1.84429 -0.00001 0.00033 -0.00006 0.00026 1.84455 A5 1.93571 0.00000 0.00028 0.00006 0.00035 1.93606 A6 1.85602 0.00000 -0.00058 -0.00000 -0.00058 1.85544 A7 1.92505 -0.00001 0.00012 0.00001 0.00013 1.92517 A8 1.92397 0.00000 0.00001 0.00002 0.00003 1.92399 A9 1.92358 0.00001 0.00022 0.00001 0.00023 1.92381 A10 1.88638 -0.00000 0.00006 -0.00003 0.00002 1.88640 A11 1.89785 -0.00000 -0.00017 -0.00004 -0.00021 1.89764 A12 1.90638 -0.00000 -0.00025 0.00004 -0.00022 1.90616 A13 1.91326 -0.00001 0.00012 -0.00007 0.00005 1.91331 A14 2.16375 0.00001 0.00012 -0.00006 0.00002 2.16378 A15 2.03364 0.00001 -0.00022 0.00006 -0.00021 2.03344 A16 2.08502 -0.00002 -0.00019 -0.00006 -0.00030 2.08472 A17 2.12550 0.00000 0.00022 -0.00020 0.00003 2.12552 A18 2.09129 0.00000 -0.00006 0.00012 0.00005 2.09134 A19 2.06640 -0.00001 -0.00016 0.00008 -0.00008 2.06632 A20 2.32118 -0.00001 -0.00009 0.00000 -0.00009 2.32109 A21 2.02790 0.00000 0.00013 -0.00006 0.00006 2.02797 A22 1.93410 0.00000 -0.00004 0.00006 0.00002 1.93413 A23 1.81845 0.00001 0.00004 -0.00007 -0.00003 1.81842 A24 1.98633 -0.00003 0.00006 0.00000 0.00006 1.98640 A25 2.18891 0.00000 0.00025 -0.00024 0.00001 2.18892 A26 2.10779 0.00003 -0.00033 0.00025 -0.00008 2.10771 A27 2.23653 -0.00001 -0.00067 0.00006 -0.00060 2.23592 A28 2.19963 -0.00001 0.00067 -0.00009 0.00058 2.20021 A29 1.84666 0.00002 0.00002 -0.00001 0.00001 1.84668 A30 1.83922 -0.00000 -0.00008 0.00002 -0.00007 1.83915 A31 2.20656 -0.00001 0.00009 -0.00008 0.00001 2.20657 A32 2.23739 0.00001 -0.00001 0.00007 0.00006 2.23745 A33 1.94763 0.00002 -0.00018 0.00015 -0.00003 1.94760 A34 2.24798 -0.00003 0.00019 -0.00015 0.00004 2.24802 A35 2.02674 0.00001 -0.00022 0.00015 -0.00007 2.02666 A36 2.00846 0.00003 0.00004 -0.00001 0.00003 2.00850 A37 2.06987 0.00002 -0.00007 0.00006 -0.00000 2.06987 A38 1.91357 0.00000 -0.00002 0.00004 0.00001 1.91358 A39 1.91871 0.00001 0.00083 0.00002 0.00085 1.91956 A40 1.91019 -0.00002 -0.00098 -0.00004 -0.00102 1.90916 A41 1.93449 -0.00000 0.00003 -0.00006 -0.00003 1.93446 A42 1.92085 0.00002 -0.00004 0.00017 0.00012 1.92098 A43 1.86545 -0.00001 0.00018 -0.00013 0.00005 1.86550 A44 1.97591 0.00002 0.00006 0.00001 0.00008 1.97599 A45 1.90294 -0.00001 -0.00026 0.00003 -0.00023 1.90271 A46 1.91303 0.00000 0.00015 0.00005 0.00020 1.91324 A47 1.89423 -0.00000 0.00014 0.00006 0.00020 1.89443 A48 1.91028 -0.00001 -0.00024 -0.00001 -0.00025 1.91003 A49 1.86401 -0.00000 0.00015 -0.00015 -0.00000 1.86401 A50 1.97889 -0.00001 0.00026 -0.00012 0.00014 1.97903 A51 1.92175 0.00001 -0.00019 0.00014 -0.00005 1.92170 A52 1.88956 -0.00000 -0.00015 0.00007 -0.00008 1.88948 A53 1.92114 0.00000 0.00001 -0.00000 0.00001 1.92115 A54 1.88372 0.00001 -0.00008 0.00004 -0.00003 1.88368 A55 1.86459 -0.00001 0.00014 -0.00013 0.00001 1.86460 A56 2.18280 -0.00001 0.00011 -0.00009 0.00002 2.18283 A57 2.02174 0.00003 -0.00017 0.00018 0.00001 2.02174 A58 2.07863 -0.00002 0.00006 -0.00009 -0.00003 2.07860 A59 2.16671 0.00005 -0.00013 0.00012 -0.00001 2.16670 A60 2.10983 -0.00003 -0.00028 0.00011 -0.00017 2.10966 A61 2.00618 -0.00002 0.00037 -0.00021 0.00016 2.00634 A62 2.06492 0.00001 0.00101 -0.00018 0.00083 2.06575 A63 1.78763 -0.00002 -0.00031 -0.00012 -0.00043 1.78720 A64 1.82286 0.00001 -0.00050 0.00008 -0.00043 1.82244 A65 1.96945 0.00002 -0.00048 0.00021 -0.00027 1.96918 A66 1.95808 0.00003 -0.00051 0.00030 -0.00021 1.95786 A67 1.83861 -0.00007 0.00082 -0.00035 0.00047 1.83908 A68 1.95469 0.00001 0.00021 -0.00003 0.00018 1.95487 A69 1.93547 0.00004 -0.00066 0.00061 -0.00005 1.93542 D1 1.09730 0.00001 -0.00039 0.00004 -0.00035 1.09695 D2 -3.10412 0.00001 -0.00024 0.00002 -0.00022 -3.10434 D3 -0.99845 0.00001 -0.00040 0.00008 -0.00032 -0.99877 D4 -3.12002 -0.00000 0.00000 -0.00008 -0.00008 -3.12010 D5 -1.03826 -0.00001 0.00015 -0.00011 0.00005 -1.03821 D6 1.06742 -0.00000 -0.00001 -0.00005 -0.00006 1.06736 D7 -1.06366 -0.00001 -0.00051 -0.00012 -0.00063 -1.06429 D8 1.01810 -0.00001 -0.00036 -0.00014 -0.00051 1.01760 D9 3.12378 -0.00000 -0.00053 -0.00008 -0.00061 3.12317 D10 -0.92655 -0.00000 -0.00583 0.00057 -0.00526 -0.93181 D11 -3.05408 0.00001 -0.00623 0.00074 -0.00549 -3.05957 D12 1.22487 0.00001 -0.00587 0.00074 -0.00513 1.21975 D13 -1.61492 0.00001 0.01448 0.00015 0.01463 -1.60029 D14 1.49329 -0.00003 0.01552 -0.00126 0.01426 1.50755 D15 0.51626 0.00001 0.01444 0.00011 0.01455 0.53081 D16 -2.65872 -0.00003 0.01549 -0.00131 0.01418 -2.64454 D17 2.57465 0.00001 0.01465 0.00014 0.01480 2.58945 D18 -0.60033 -0.00003 0.01570 -0.00127 0.01443 -0.58590 D19 3.11761 -0.00000 -0.00406 -0.00082 -0.00488 3.11273 D20 -0.02513 -0.00004 -0.00446 -0.00117 -0.00563 -0.03076 D21 0.01859 0.00003 0.00588 0.00095 0.00683 0.02542 D22 -3.12415 -0.00000 0.00548 0.00060 0.00608 -3.11807 D23 3.08933 0.00000 -0.00987 0.00013 -0.00975 3.07959 D24 -1.06304 0.00000 -0.00932 0.00009 -0.00922 -1.07227 D25 0.98085 -0.00002 -0.00919 -0.00007 -0.00927 0.97158 D26 -0.09602 -0.00004 -0.02009 -0.00169 -0.02178 -0.11779 D27 2.03479 -0.00004 -0.01953 -0.00172 -0.02125 2.01354 D28 -2.20450 -0.00005 -0.01941 -0.00189 -0.02130 -2.22580 D29 -0.00367 -0.00003 -0.00087 -0.00039 -0.00126 -0.00493 D30 3.13672 -0.00003 -0.00075 -0.00028 -0.00103 3.13569 D31 3.13906 0.00001 -0.00048 -0.00004 -0.00052 3.13854 D32 -0.00373 0.00001 -0.00036 0.00007 -0.00029 -0.00403 D33 -3.13999 0.00002 0.00067 0.00030 0.00097 -3.13902 D34 0.00049 -0.00002 0.00029 -0.00004 0.00025 0.00074 D35 3.14151 -0.00001 0.00056 -0.00022 0.00034 -3.14134 D36 0.00107 -0.00001 0.00044 -0.00032 0.00012 0.00119 D37 -3.13979 0.00000 -0.00036 0.00011 -0.00026 -3.14005 D38 0.00783 0.00000 0.00008 0.00007 0.00015 0.00798 D39 0.00086 0.00000 -0.00027 0.00019 -0.00008 0.00078 D40 -3.13470 0.00000 0.00017 0.00015 0.00033 -3.13437 D41 -0.00268 0.00001 -0.00045 0.00033 -0.00012 -0.00279 D42 -3.12567 -0.00000 0.00031 -0.00002 0.00029 -3.12538 D43 3.11682 -0.00004 0.00119 -0.00141 -0.00022 3.11660 D44 0.00329 -0.00001 0.00030 -0.00022 0.00007 0.00336 D45 -0.04241 -0.00003 0.00048 -0.00108 -0.00061 -0.04302 D46 3.12724 0.00000 -0.00041 0.00011 -0.00031 3.12693 D47 -3.11663 0.00004 -0.00084 0.00116 0.00032 -3.11630 D48 0.01879 0.00004 -0.00129 0.00120 -0.00009 0.01870 D49 -0.00232 0.00000 0.00000 0.00000 0.00001 -0.00232 D50 3.13309 0.00000 -0.00045 0.00004 -0.00041 3.13269 D51 -0.00751 -0.00000 0.00026 -0.00021 0.00005 -0.00746 D52 3.14149 -0.00001 0.00080 -0.00025 0.00054 -3.14115 D53 0.00372 -0.00000 -0.00036 0.00024 -0.00011 0.00360 D54 -3.14004 0.00001 0.00069 -0.00039 0.00030 -3.13974 D55 -0.00053 0.00001 0.00009 -0.00013 -0.00004 -0.00057 D56 -3.13997 -0.00000 -0.00094 0.00050 -0.00045 -3.14042 D57 -3.11516 0.00001 -0.00042 0.00077 0.00034 -3.11482 D58 -1.00484 0.00001 -0.00039 0.00087 0.00048 -1.00436 D59 1.02987 0.00001 -0.00027 0.00073 0.00046 1.03032 D60 1.04666 0.00001 -0.00146 0.00075 -0.00071 1.04595 D61 -3.12620 0.00001 -0.00143 0.00085 -0.00058 -3.12678 D62 -1.09149 -0.00000 -0.00131 0.00071 -0.00060 -1.09209 D63 -1.01315 0.00000 -0.00168 0.00084 -0.00084 -1.01399 D64 1.09717 0.00000 -0.00165 0.00095 -0.00070 1.09647 D65 3.13188 -0.00000 -0.00153 0.00080 -0.00072 3.13116 D66 -1.18586 -0.00000 0.00111 -0.00033 0.00077 -1.18509 D67 0.97509 0.00000 0.00117 -0.00032 0.00085 0.97594 D68 3.00770 -0.00001 0.00114 -0.00036 0.00079 3.00848 D69 2.98208 -0.00000 0.00130 -0.00042 0.00088 2.98296 D70 -1.14015 0.00000 0.00136 -0.00041 0.00095 -1.13920 D71 0.89246 -0.00000 0.00133 -0.00044 0.00089 0.89335 D72 0.95383 0.00001 0.00117 -0.00026 0.00091 0.95473 D73 3.11478 0.00001 0.00123 -0.00025 0.00098 3.11576 D74 -1.13580 0.00001 0.00121 -0.00029 0.00092 -1.13488 D75 2.17477 0.00001 0.00106 -0.00049 0.00057 2.17534 D76 -0.97218 0.00000 0.00118 -0.00047 0.00071 -0.97147 D77 0.01348 -0.00000 0.00111 -0.00058 0.00053 0.01401 D78 -3.13347 -0.00001 0.00123 -0.00056 0.00066 -3.13281 D79 -2.01545 0.00000 0.00098 -0.00045 0.00053 -2.01492 D80 1.12078 0.00000 0.00110 -0.00044 0.00067 1.12144 D81 3.09513 0.00000 -0.00127 0.00070 -0.00058 3.09455 D82 -0.01187 -0.00001 0.00030 -0.00025 0.00004 -0.01183 D83 -0.04094 0.00000 -0.00140 0.00068 -0.00072 -0.04166 D84 3.13525 -0.00000 0.00017 -0.00027 -0.00010 3.13515 D85 -2.01550 -0.00002 0.00789 -0.00184 0.00606 -2.00944 D86 2.09019 -0.00005 0.00811 -0.00189 0.00622 2.09641 D87 0.17614 0.00003 0.00750 -0.00150 0.00600 0.18214 D88 1.09335 -0.00002 0.00640 -0.00093 0.00547 1.09882 D89 -1.08415 -0.00004 0.00662 -0.00099 0.00563 -1.07852 D90 -2.99820 0.00004 0.00600 -0.00059 0.00541 -2.99279 D91 2.58679 0.00002 0.00155 0.00069 0.00224 2.58903 D92 0.34758 0.00000 0.00080 0.00087 0.00167 0.34925 D93 -1.79430 -0.00000 0.00116 0.00062 0.00178 -1.79252 D94 -2.32810 -0.00002 -0.00585 -0.00032 -0.00617 -2.33427 D95 -0.07065 0.00002 -0.00528 -0.00029 -0.00557 -0.07622 D96 2.07851 0.00002 -0.00562 -0.00009 -0.00572 2.07279 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.042494 0.001800 NO RMS Displacement 0.009848 0.001200 NO Predicted change in Energy=-1.506185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723349 -4.138307 2.007832 2 6 0 7.623800 -3.379373 2.971209 3 8 0 6.265043 -5.338018 2.554369 4 7 0 2.550161 -0.466934 -0.201392 5 6 0 3.778893 -1.001350 -0.176048 6 6 0 4.139780 -1.981361 0.762106 7 7 0 3.455062 -2.597860 1.789749 8 6 0 4.311085 -3.406880 2.296926 9 7 0 5.535122 -3.380712 1.674702 10 6 0 5.426278 -2.454795 0.679775 11 7 0 6.356626 -2.069334 -0.191995 12 6 0 5.899659 -1.152996 -1.011984 13 7 0 4.690090 -0.604745 -1.057344 14 1 0 7.244241 -4.312402 1.075148 15 1 0 8.517310 -3.958851 3.188194 16 1 0 7.931818 -2.437896 2.533291 17 6 0 2.137151 0.570497 -1.125077 18 1 0 1.913382 -0.784657 0.493727 19 1 0 4.127649 -4.069994 3.114662 20 1 0 6.592566 -0.789986 -1.749794 21 1 0 7.099942 -3.186173 3.900675 22 1 0 7.001012 -5.849940 2.860254 23 6 0 0.655221 0.873153 -0.926931 24 6 0 0.120699 1.939092 -1.893827 25 6 0 0.683643 3.310653 -1.640977 26 6 0 1.305868 4.054665 -2.540796 27 15 0 1.902077 5.702614 -2.234100 28 1 0 2.736173 1.461149 -0.973756 29 1 0 2.316413 0.239456 -2.141535 30 1 0 0.084983 -0.040549 -1.070355 31 1 0 0.481781 1.194509 0.098176 32 1 0 0.311633 1.641395 -2.919947 33 1 0 -0.959402 1.993823 -1.777499 34 1 0 0.552552 3.695416 -0.643168 35 1 0 1.457864 3.695837 -3.545405 36 8 0 1.299491 6.806215 -2.973438 37 8 0 3.464978 5.557056 -2.505957 38 8 0 1.762722 5.888255 -0.654166 39 1 0 1.365408 6.726533 -0.444959 40 1 0 3.842877 6.358795 -2.851347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521475 0.000000 3 O 1.395728 2.419973 0.000000 4 N 5.981233 6.655036 6.717293 0.000000 5 C 4.824899 5.508496 5.695859 1.340158 0.000000 6 C 3.588743 4.355797 4.358452 2.397645 1.403849 7 N 3.619702 4.402838 3.998638 3.053577 2.553051 8 C 2.537239 3.380753 2.759262 4.240958 3.490759 9 N 1.448036 2.458354 2.266637 4.573819 3.488693 10 C 2.506061 3.306753 3.539860 3.605564 2.357713 11 N 3.042099 3.650725 4.270269 4.130006 2.790260 12 C 4.325486 4.878037 5.510607 3.513812 2.284608 13 N 5.100540 5.703899 6.158639 2.308883 1.328254 14 H 1.082375 2.147011 2.049101 6.200932 4.953503 15 H 2.154937 1.086848 2.715980 7.699977 6.520547 16 H 2.151256 1.083064 3.345041 6.350229 5.162457 17 C 7.281563 7.904704 8.092488 1.449150 2.463062 18 H 6.056011 6.743838 6.626937 0.994799 1.993913 19 H 2.822658 3.566595 2.547600 5.144581 4.512979 20 H 5.034691 5.482358 6.270383 4.340846 3.230806 21 H 2.152030 1.084278 2.672084 6.702366 5.694074 22 H 1.932204 2.550270 0.947249 7.626303 6.565821 23 C 8.399389 9.046577 9.064668 2.431674 3.719531 24 C 9.785331 10.404382 10.511695 3.815178 4.997934 25 C 10.260549 10.686183 11.115416 4.452692 5.506357 26 C 10.824227 11.205507 11.780349 5.240795 6.105012 27 P 11.750846 11.929621 12.800800 6.528035 7.259556 28 H 7.492753 7.929836 8.433817 2.085342 2.790610 29 H 7.470149 8.210020 8.291647 2.077927 2.746195 30 H 8.386582 9.182361 8.910384 2.648396 3.920191 31 H 8.428694 8.954505 9.063825 2.669894 3.970887 32 H 9.939722 10.648081 10.682857 4.104461 5.151211 33 H 10.533585 11.184490 11.167524 4.566889 5.829850 34 H 10.318612 10.635737 11.156152 4.637970 5.717262 35 H 10.951602 11.425569 11.913302 5.450156 6.229230 36 O 13.191431 13.382150 14.237127 7.883345 8.656264 37 O 11.179952 11.276299 12.334906 6.514320 6.967044 38 O 11.498956 11.549222 12.513785 6.419774 7.194456 39 H 12.359954 12.367983 13.362477 7.294446 8.100457 40 H 11.920481 11.959492 13.111220 7.435318 7.831542 6 7 8 9 10 6 C 0.000000 7 N 1.380203 0.000000 8 C 2.101695 1.282387 0.000000 9 N 2.176694 2.225476 1.373358 0.000000 10 C 1.373315 2.266760 2.182956 1.363470 0.000000 11 N 2.415047 3.553269 3.488265 2.424694 1.331957 12 C 2.632633 3.989160 4.307255 3.509116 2.186508 13 N 2.346979 3.688325 4.387110 3.985493 2.642393 14 H 3.894795 4.219975 3.303954 2.036811 2.629071 15 H 5.381370 5.425339 4.334901 3.393869 4.255447 16 H 4.210115 4.540902 3.755596 2.714817 3.116655 17 C 3.752860 4.502397 5.679403 5.915828 4.819568 18 H 2.541845 2.710010 3.984540 4.609903 3.894151 19 H 3.145958 2.091637 1.068673 2.128279 3.197496 20 H 3.707448 5.063665 5.331907 4.422356 3.167747 21 H 4.479369 4.252913 3.224662 2.727904 3.702737 22 H 5.249265 4.929074 3.677171 3.106679 4.331430 23 C 4.810743 5.221818 6.486699 6.976912 6.034876 24 C 6.211033 6.728345 7.981300 8.387532 7.353831 25 C 6.762034 7.373003 8.590149 8.905333 7.817856 26 C 7.441359 8.223669 9.386667 9.536343 8.350025 27 P 8.545644 9.354196 10.455448 10.534922 9.351683 28 H 4.102950 4.962793 6.072513 6.188059 5.030452 29 H 4.085073 4.980148 6.080659 6.166796 4.988991 30 H 4.854487 5.106610 6.366373 6.956727 6.117268 31 H 4.889572 5.107238 6.377370 6.996738 6.172822 32 H 6.429353 7.073448 8.288333 8.580047 7.476387 33 H 6.946462 7.300431 8.575929 9.109455 8.161207 34 H 6.860670 7.344996 8.556478 8.959359 7.957919 35 H 7.614322 8.489010 9.629241 9.692838 8.451670 36 O 9.962079 10.759696 11.880814 11.971603 10.776950 37 O 8.243987 9.217149 10.204691 10.082019 8.842247 38 O 8.341887 8.991712 10.079813 10.274648 9.209100 39 H 9.218544 9.813504 10.903256 11.137140 10.102102 40 H 9.094140 10.095139 11.049539 10.872296 9.625764 11 12 13 14 15 11 N 0.000000 12 C 1.311822 0.000000 13 N 2.381427 1.328795 0.000000 14 H 2.724861 4.018192 4.981760 0.000000 15 H 4.434468 5.689149 6.627386 2.492121 0.000000 16 H 3.169266 4.283645 5.173191 2.472391 1.756419 17 C 5.063923 4.140011 2.811277 7.400410 8.934525 18 H 4.675792 4.277061 3.185639 6.418808 7.806890 19 H 4.461497 5.355194 5.452516 3.732495 4.391684 20 H 2.029566 1.075295 2.033031 4.562061 6.174956 21 H 4.306947 5.450570 6.087127 3.045130 1.764538 22 H 4.901473 6.186153 6.942623 2.368499 2.446002 23 C 6.457893 5.622868 4.298994 8.620527 10.104205 24 C 7.605951 6.613247 5.296238 9.931809 11.450578 25 C 7.951512 6.893956 5.632280 10.417762 11.727444 26 C 8.278308 7.110550 5.946737 10.878747 12.208303 27 P 9.187839 8.029547 6.995752 11.823299 12.903740 28 H 5.116946 4.104005 2.844766 7.606219 8.950965 29 H 5.045249 4.006802 2.742715 7.439754 9.191459 30 H 6.649886 5.920423 4.639557 8.608536 10.227046 31 H 6.726862 6.008048 4.720424 8.775615 10.033697 32 H 7.599551 6.532609 5.261684 9.973442 11.662131 33 H 8.517472 7.585196 6.260027 10.733398 12.243387 34 H 8.192873 7.227357 5.981817 10.576221 11.692071 35 H 8.275291 7.046911 5.927287 10.907042 12.400460 36 O 10.587087 9.399888 8.371971 13.242158 14.350933 37 O 8.478082 7.292766 6.447260 11.158555 12.186136 38 O 9.200042 8.174442 7.133798 11.708586 12.544070 39 H 10.116498 9.108674 8.073175 12.598789 13.361398 40 H 9.188277 8.002538 7.240656 11.868491 12.836674 16 17 18 19 20 16 H 0.000000 17 C 7.484133 0.000000 18 H 6.566170 2.122979 0.000000 19 H 4.180124 6.593301 4.750339 0.000000 20 H 4.780588 4.700203 5.189237 6.363741 0.000000 21 H 1.766827 8.000003 6.653945 3.198981 6.158486 22 H 3.551810 8.986769 7.559201 3.389564 6.857296 23 C 8.711202 1.525444 2.519835 7.268213 6.220546 24 C 9.988542 2.555407 4.041402 8.789182 7.025217 25 C 10.149205 3.144407 4.779203 9.431396 7.193222 26 C 10.573689 3.851586 5.744252 10.293528 7.214257 27 P 11.196146 5.255837 7.037461 11.360735 8.024282 28 H 7.382185 1.083968 2.806089 7.017472 4.532285 29 H 7.781708 1.083933 2.855844 7.034169 4.415732 30 H 8.961381 2.141907 2.518549 7.077707 6.585736 31 H 8.638704 2.150811 2.474478 7.078597 6.685425 32 H 10.219865 2.775049 4.483804 9.143219 6.836007 33 H 10.829443 3.469892 4.596880 9.304902 8.048762 34 H 10.107471 3.536709 4.818240 9.338318 7.604289 35 H 10.792836 4.010882 6.049538 10.573191 7.050673 36 O 12.639834 6.557613 8.367762 12.781055 9.338962 37 O 10.453034 5.341884 7.184906 11.167389 7.116075 38 O 10.841698 5.351682 6.772600 10.907047 8.314246 39 H 11.660809 6.241388 7.589425 11.698968 9.247910 40 H 11.094842 6.276456 8.120429 12.018069 7.738169 21 22 23 24 25 21 H 0.000000 22 H 2.861454 0.000000 23 C 9.017668 9.990586 0.000000 24 C 10.418945 11.428430 1.535196 0.000000 25 C 10.681178 12.003612 2.540094 1.504002 0.000000 26 C 11.291305 12.637531 3.626281 2.509750 1.323023 27 P 11.985984 13.616648 5.156262 4.177702 2.749155 28 H 8.024971 9.291959 2.162936 2.813479 2.842311 29 H 8.433586 9.167557 2.153229 2.787702 3.514079 30 H 9.155093 9.850389 1.086551 2.144378 3.451747 31 H 8.800536 9.987678 1.088208 2.157049 2.746538 32 H 10.766032 11.587865 2.163415 1.085358 2.135551 33 H 11.136743 12.099651 2.141583 1.087725 2.110042 34 H 10.529534 12.040366 2.838350 2.198936 1.077428 35 H 11.603414 12.762477 3.932962 2.757150 2.091561 36 O 13.444199 15.057144 6.309081 5.122890 3.791263 37 O 11.432495 13.092720 5.685684 4.964733 3.678361 38 O 11.470734 13.325767 5.143171 4.452964 2.963484 39 H 12.248721 14.172231 5.915971 5.154426 3.682865 40 H 12.136914 13.843750 6.629992 5.857067 4.553781 26 27 28 29 30 26 C 0.000000 27 P 1.779120 0.000000 28 H 3.350777 4.502689 0.000000 29 H 3.966917 5.479630 1.741390 0.000000 30 H 4.519240 6.135149 3.048481 2.491006 0.000000 31 H 3.977912 5.270651 2.510463 3.048657 1.745933 32 H 2.637448 4.415134 3.114249 2.567198 2.510238 33 H 3.156127 4.706557 3.819296 3.733804 2.393629 34 H 2.073050 2.895017 3.141566 4.159323 3.789267 35 H 1.077543 2.438032 3.638858 3.828124 4.687350 36 O 2.785364 1.458652 5.884940 6.696904 7.209364 37 O 2.630618 1.593033 4.433424 5.452420 6.694662 38 O 2.670232 1.596894 4.544119 5.867518 6.175657 39 H 3.396315 2.130129 5.466525 6.772367 6.915490 40 H 3.441203 2.139690 5.360697 6.346671 7.631861 31 32 33 34 35 31 H 0.000000 32 H 3.055770 0.000000 33 H 2.496812 1.744971 0.000000 34 H 2.609432 3.075836 2.543252 0.000000 35 H 4.526043 2.434292 3.444636 3.040159 0.000000 36 O 6.449396 5.258716 5.449035 3.957922 3.166493 37 O 5.891756 5.044539 5.727340 3.926565 2.927985 38 O 4.923219 5.027449 4.882463 2.504631 3.641277 39 H 5.628417 5.752794 5.438653 3.144470 4.336638 40 H 6.831288 5.893068 6.577843 4.774503 3.641613 36 37 38 39 40 36 O 0.000000 37 O 2.543280 0.000000 38 O 2.536977 2.537025 0.000000 39 H 2.530593 3.166005 0.950966 0.000000 40 H 2.585325 0.951255 3.062035 3.473297 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.036019 -0.753758 0.108504 2 6 0 -6.143225 -1.833995 1.174564 3 8 0 -7.042940 0.204922 0.231379 4 7 0 -0.427825 1.310127 -0.143849 5 6 0 -1.392596 0.431925 -0.450448 6 6 0 -2.705713 0.580734 0.023231 7 7 0 -3.314961 1.522421 0.827596 8 6 0 -4.531864 1.126166 0.909119 9 7 0 -4.788197 -0.025639 0.206444 10 6 0 -3.603810 -0.381982 -0.367401 11 7 0 -3.346696 -1.437236 -1.138401 12 6 0 -2.090420 -1.465205 -1.515049 13 7 0 -1.114698 -0.611382 -1.224104 14 1 0 -6.048813 -1.203912 -0.875738 15 1 0 -7.077126 -2.379300 1.066349 16 1 0 -5.328123 -2.540274 1.075533 17 6 0 0.949192 1.184619 -0.577563 18 1 0 -0.685253 2.061234 0.455479 19 1 0 -5.310372 1.623314 1.446549 20 1 0 -1.802931 -2.288818 -2.143755 21 1 0 -6.112165 -1.389526 2.163069 22 1 0 -7.888396 -0.221958 0.247421 23 6 0 1.744056 2.403467 -0.119766 24 6 0 3.211536 2.372829 -0.569642 25 6 0 4.018266 1.293217 0.097926 26 6 0 4.711416 0.360863 -0.535042 27 15 0 5.713080 -0.863817 0.278650 28 1 0 1.380473 0.272216 -0.181958 29 1 0 0.980240 1.104822 -1.658109 30 1 0 1.278720 3.300231 -0.519603 31 1 0 1.699322 2.482664 0.964634 32 1 0 3.268949 2.267673 -1.648368 33 1 0 3.663986 3.330481 -0.321979 34 1 0 4.018594 1.305489 1.175284 35 1 0 4.726393 0.318242 -1.611637 36 8 0 7.155070 -0.835806 0.060602 37 8 0 5.042127 -2.227231 -0.199554 38 8 0 5.334259 -0.724718 1.823713 39 1 0 6.116174 -0.712639 2.364821 40 1 0 5.677726 -2.931331 -0.271267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6599198 0.0740905 0.0704724 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.9618852438 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000253 -0.000032 0.000046 Ang= -0.03 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40022583 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115471 0.000011307 0.000098093 2 6 -0.000025544 0.000025747 -0.000031808 3 8 -0.000055339 0.000039712 -0.000036918 4 7 -0.000109880 -0.000147722 -0.000154078 5 6 0.000196339 0.000135888 -0.000095403 6 6 0.000048412 -0.000063986 -0.000000742 7 7 -0.000034481 0.000118801 -0.000006428 8 6 0.000146785 -0.000117447 0.000031349 9 7 -0.000198407 -0.000138363 -0.000064374 10 6 -0.000004536 0.000098528 0.000063317 11 7 -0.000057610 0.000083071 -0.000063911 12 6 0.000126746 -0.000109149 -0.000034169 13 7 -0.000202363 -0.000041557 0.000132171 14 1 -0.000011872 -0.000014005 -0.000020739 15 1 0.000013553 -0.000011303 0.000001584 16 1 0.000007747 0.000004893 -0.000003259 17 6 -0.000050150 0.000001478 0.000044578 18 1 0.000024218 0.000087485 0.000067090 19 1 -0.000024588 -0.000000482 -0.000011962 20 1 0.000000615 0.000005886 0.000026546 21 1 -0.000003640 -0.000001849 0.000013821 22 1 0.000043888 -0.000013897 0.000036522 23 6 0.000036343 0.000012537 -0.000037783 24 6 0.000006319 -0.000022068 -0.000007513 25 6 0.000040788 -0.000034950 0.000040380 26 6 -0.000015848 0.000124528 0.000027179 27 15 -0.000166705 -0.000137502 -0.000120903 28 1 0.000001892 0.000038663 0.000014877 29 1 0.000051455 0.000007304 -0.000001797 30 1 -0.000005490 -0.000007149 0.000017374 31 1 -0.000018641 0.000006120 0.000030314 32 1 -0.000015866 0.000002815 -0.000022291 33 1 -0.000008690 -0.000004808 -0.000012398 34 1 0.000007414 0.000019110 -0.000015666 35 1 -0.000003655 0.000004729 -0.000011707 36 8 -0.000021904 0.000048419 -0.000060175 37 8 0.000126424 -0.000066364 0.000063751 38 8 0.000071080 0.000010661 0.000092307 39 1 -0.000040804 0.000016607 0.000038598 40 1 0.000010524 0.000028313 -0.000025828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202363 RMS 0.000068325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171724 RMS 0.000031172 Search for a local minimum. Step number 27 out of a maximum of 216 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 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.64D-06 DEPred=-1.51D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 3.6124D+00 1.7666D-01 Trust test= 1.09D+00 RLast= 5.89D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00099 0.00217 0.00258 0.00280 Eigenvalues --- 0.00302 0.00381 0.01324 0.01348 0.01457 Eigenvalues --- 0.01638 0.01708 0.01853 0.02039 0.02117 Eigenvalues --- 0.02220 0.02419 0.02560 0.02734 0.02958 Eigenvalues --- 0.03110 0.03245 0.03437 0.03501 0.04031 Eigenvalues --- 0.04559 0.04749 0.05141 0.05387 0.05467 Eigenvalues --- 0.05596 0.05637 0.05682 0.06447 0.07812 Eigenvalues --- 0.08360 0.08587 0.09233 0.09565 0.10666 Eigenvalues --- 0.12197 0.12553 0.12919 0.13051 0.14596 Eigenvalues --- 0.15210 0.15702 0.15938 0.15983 0.15995 Eigenvalues --- 0.16004 0.16023 0.16068 0.16183 0.16314 Eigenvalues --- 0.16659 0.18831 0.19515 0.20718 0.21169 Eigenvalues --- 0.21730 0.21878 0.22022 0.22098 0.22152 Eigenvalues --- 0.22728 0.23703 0.24076 0.24804 0.25003 Eigenvalues --- 0.25495 0.26240 0.28109 0.28197 0.28444 Eigenvalues --- 0.28960 0.32499 0.33597 0.33698 0.33722 Eigenvalues --- 0.33763 0.33785 0.33819 0.33827 0.33848 Eigenvalues --- 0.33904 0.34052 0.36094 0.38251 0.38444 Eigenvalues --- 0.38473 0.38496 0.38740 0.40496 0.41182 Eigenvalues --- 0.41488 0.42001 0.43543 0.44391 0.46078 Eigenvalues --- 0.47921 0.48878 0.49646 0.49724 0.51295 Eigenvalues --- 0.53294 0.56752 0.59789 0.60652 0.62103 Eigenvalues --- 0.65176 0.68252 0.70167 0.73068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.65207407D-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: 2.25568 -2.00000 0.01428 2.26798 -1.53795 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00940614 RMS(Int)= 0.00002755 Iteration 2 RMS(Cart)= 0.00006376 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87517 -0.00001 0.00004 0.00004 0.00007 2.87524 R2 2.63754 -0.00002 0.00008 0.00004 0.00012 2.63766 R3 2.73639 0.00006 -0.00022 -0.00008 -0.00030 2.73609 R4 2.04539 0.00001 -0.00004 -0.00004 -0.00008 2.04532 R5 2.05385 0.00002 -0.00003 0.00002 -0.00002 2.05383 R6 2.04669 0.00001 0.00002 0.00005 0.00007 2.04677 R7 2.04899 0.00001 -0.00000 0.00002 0.00002 2.04901 R8 1.79004 0.00005 -0.00002 0.00007 0.00005 1.79010 R9 2.53253 0.00007 -0.00003 0.00019 0.00016 2.53269 R10 2.73850 -0.00000 0.00005 0.00002 0.00007 2.73856 R11 1.87990 0.00000 0.00002 0.00002 0.00004 1.87994 R12 2.65289 0.00006 -0.00019 0.00018 -0.00001 2.65288 R13 2.51004 -0.00017 0.00032 -0.00032 0.00000 2.51004 R14 2.60821 0.00000 0.00004 0.00003 0.00007 2.60827 R15 2.59519 -0.00005 0.00016 -0.00012 0.00004 2.59523 R16 2.42336 0.00011 -0.00016 0.00012 -0.00004 2.42333 R17 2.59527 -0.00007 0.00015 -0.00019 -0.00004 2.59523 R18 2.01950 -0.00000 0.00003 0.00006 0.00009 2.01959 R19 2.57659 0.00006 -0.00008 0.00015 0.00007 2.57665 R20 2.51703 0.00002 -0.00011 0.00003 -0.00008 2.51695 R21 2.47898 -0.00008 0.00017 -0.00018 -0.00001 2.47898 R22 2.51106 0.00009 -0.00016 0.00022 0.00006 2.51112 R23 2.03201 -0.00002 0.00003 -0.00004 -0.00000 2.03201 R24 2.88267 -0.00000 0.00001 -0.00003 -0.00002 2.88265 R25 2.04840 0.00003 0.00006 0.00022 0.00028 2.04868 R26 2.04834 0.00001 -0.00013 -0.00016 -0.00030 2.04804 R27 2.90110 0.00001 0.00001 0.00002 0.00003 2.90113 R28 2.05328 0.00001 -0.00005 -0.00002 -0.00008 2.05320 R29 2.05641 0.00003 0.00002 0.00009 0.00011 2.05653 R30 2.84215 0.00002 -0.00001 0.00002 0.00000 2.84216 R31 2.05103 0.00002 -0.00002 0.00002 0.00000 2.05103 R32 2.05550 0.00001 -0.00002 0.00003 0.00001 2.05552 R33 2.50015 -0.00000 0.00001 0.00001 0.00002 2.50017 R34 2.03604 -0.00001 0.00003 -0.00002 0.00001 2.03606 R35 3.36205 -0.00010 -0.00065 -0.00004 -0.00069 3.36136 R36 2.03626 0.00001 0.00003 -0.00000 0.00003 2.03629 R37 2.75645 0.00008 -0.00007 0.00006 -0.00002 2.75644 R38 3.01040 0.00013 -0.00024 0.00020 -0.00004 3.01036 R39 3.01769 0.00013 0.00018 0.00018 0.00036 3.01805 R40 1.79761 0.00004 -0.00002 0.00005 0.00003 1.79764 R41 1.79706 0.00004 -0.00003 0.00004 0.00001 1.79708 A1 1.95536 0.00001 -0.00013 -0.00010 -0.00023 1.95513 A2 1.95017 -0.00002 0.00013 -0.00003 0.00011 1.95027 A3 1.91881 0.00000 0.00003 0.00008 0.00012 1.91893 A4 1.84455 -0.00001 0.00005 0.00014 0.00019 1.84474 A5 1.93606 -0.00000 0.00009 0.00021 0.00030 1.93636 A6 1.85544 0.00001 -0.00018 -0.00032 -0.00049 1.85495 A7 1.92517 -0.00001 -0.00001 0.00006 0.00005 1.92522 A8 1.92399 0.00000 0.00004 0.00004 0.00008 1.92407 A9 1.92381 0.00000 0.00009 0.00012 0.00022 1.92403 A10 1.88640 -0.00000 0.00001 -0.00001 0.00000 1.88640 A11 1.89764 -0.00000 -0.00008 -0.00013 -0.00021 1.89743 A12 1.90616 0.00000 -0.00007 -0.00008 -0.00015 1.90602 A13 1.91331 -0.00001 0.00005 -0.00002 0.00003 1.91334 A14 2.16378 0.00001 0.00002 0.00001 0.00003 2.16381 A15 2.03344 0.00001 -0.00015 -0.00013 -0.00027 2.03317 A16 2.08472 -0.00002 -0.00018 -0.00027 -0.00045 2.08426 A17 2.12552 -0.00001 0.00007 -0.00012 -0.00005 2.12548 A18 2.09134 -0.00000 -0.00001 0.00012 0.00012 2.09146 A19 2.06632 0.00001 -0.00007 -0.00001 -0.00007 2.06624 A20 2.32109 0.00000 -0.00009 0.00003 -0.00006 2.32103 A21 2.02797 0.00000 0.00002 0.00007 0.00009 2.02806 A22 1.93413 -0.00000 0.00007 -0.00010 -0.00003 1.93410 A23 1.81842 0.00001 -0.00008 0.00011 0.00004 1.81846 A24 1.98640 -0.00003 0.00009 -0.00010 -0.00001 1.98639 A25 2.18892 -0.00001 0.00005 -0.00011 -0.00006 2.18886 A26 2.10771 0.00004 -0.00014 0.00020 0.00006 2.10777 A27 2.23592 0.00000 -0.00028 -0.00030 -0.00058 2.23534 A28 2.20021 -0.00002 0.00025 0.00022 0.00047 2.20068 A29 1.84668 0.00002 -0.00000 0.00004 0.00004 1.84672 A30 1.83915 0.00001 -0.00008 0.00005 -0.00004 1.83911 A31 2.20657 -0.00003 0.00007 -0.00014 -0.00007 2.20650 A32 2.23745 0.00002 0.00002 0.00009 0.00011 2.23756 A33 1.94760 0.00003 -0.00006 0.00011 0.00005 1.94765 A34 2.24802 -0.00003 0.00002 -0.00004 -0.00002 2.24801 A35 2.02666 0.00001 -0.00009 0.00004 -0.00004 2.02662 A36 2.00850 0.00002 0.00007 -0.00001 0.00006 2.00856 A37 2.06987 0.00002 0.00002 -0.00000 0.00002 2.06989 A38 1.91358 0.00001 -0.00005 0.00010 0.00005 1.91363 A39 1.91956 0.00001 0.00026 0.00064 0.00091 1.92047 A40 1.90916 -0.00002 -0.00038 -0.00073 -0.00112 1.90805 A41 1.93446 -0.00001 0.00003 -0.00006 -0.00004 1.93443 A42 1.92098 0.00002 0.00008 0.00010 0.00018 1.92116 A43 1.86550 -0.00001 0.00006 -0.00007 -0.00000 1.86550 A44 1.97599 0.00001 0.00008 0.00005 0.00013 1.97612 A45 1.90271 -0.00000 -0.00013 -0.00008 -0.00021 1.90251 A46 1.91324 0.00001 0.00011 0.00009 0.00020 1.91343 A47 1.89443 0.00000 -0.00001 0.00021 0.00021 1.89464 A48 1.91003 -0.00000 -0.00008 -0.00017 -0.00025 1.90978 A49 1.86401 -0.00001 0.00002 -0.00012 -0.00009 1.86392 A50 1.97903 -0.00002 0.00009 -0.00007 0.00003 1.97906 A51 1.92170 0.00002 -0.00005 0.00006 0.00001 1.92171 A52 1.88948 0.00001 -0.00013 0.00005 -0.00007 1.88941 A53 1.92115 0.00000 0.00003 -0.00004 -0.00001 1.92114 A54 1.88368 0.00001 -0.00000 0.00007 0.00007 1.88375 A55 1.86460 -0.00001 0.00005 -0.00009 -0.00003 1.86457 A56 2.18283 -0.00002 0.00005 -0.00002 0.00003 2.18286 A57 2.02174 0.00003 -0.00003 0.00009 0.00006 2.02181 A58 2.07860 -0.00002 -0.00002 -0.00007 -0.00009 2.07851 A59 2.16670 0.00004 0.00005 0.00003 0.00008 2.16679 A60 2.10966 -0.00001 -0.00021 0.00005 -0.00016 2.10950 A61 2.00634 -0.00002 0.00014 -0.00007 0.00007 2.00641 A62 2.06575 -0.00002 -0.00007 0.00015 0.00008 2.06583 A63 1.78720 -0.00001 -0.00019 -0.00033 -0.00052 1.78669 A64 1.82244 0.00003 0.00034 0.00012 0.00046 1.82290 A65 1.96918 0.00003 0.00043 0.00021 0.00064 1.96982 A66 1.95786 0.00003 -0.00027 0.00002 -0.00025 1.95762 A67 1.83908 -0.00007 -0.00027 -0.00024 -0.00051 1.83857 A68 1.95487 -0.00000 0.00034 0.00014 0.00048 1.95535 A69 1.93542 0.00006 -0.00028 0.00024 -0.00004 1.93538 D1 1.09695 0.00001 -0.00017 -0.00008 -0.00025 1.09671 D2 -3.10434 0.00000 -0.00013 -0.00003 -0.00016 -3.10451 D3 -0.99877 0.00001 -0.00013 -0.00003 -0.00016 -0.99893 D4 -3.12010 -0.00000 -0.00010 0.00002 -0.00009 -3.12019 D5 -1.03821 -0.00001 -0.00007 0.00006 -0.00000 -1.03822 D6 1.06736 0.00000 -0.00007 0.00007 0.00000 1.06736 D7 -1.06429 -0.00000 -0.00022 -0.00034 -0.00056 -1.06485 D8 1.01760 -0.00001 -0.00018 -0.00029 -0.00048 1.01712 D9 3.12317 -0.00000 -0.00018 -0.00029 -0.00047 3.12271 D10 -0.93181 0.00000 -0.00183 -0.00198 -0.00381 -0.93562 D11 -3.05957 0.00002 -0.00195 -0.00198 -0.00393 -3.06350 D12 1.21975 0.00002 -0.00181 -0.00179 -0.00360 1.21614 D13 -1.60029 -0.00000 0.00587 0.00746 0.01333 -1.58695 D14 1.50755 -0.00004 0.00423 0.00592 0.01015 1.51770 D15 0.53081 0.00000 0.00582 0.00742 0.01324 0.54405 D16 -2.64454 -0.00004 0.00419 0.00587 0.01005 -2.63449 D17 2.58945 0.00000 0.00586 0.00758 0.01344 2.60289 D18 -0.58590 -0.00004 0.00423 0.00603 0.01026 -0.57565 D19 3.11273 -0.00002 -0.00191 -0.00406 -0.00597 3.10676 D20 -0.03076 -0.00004 -0.00249 -0.00392 -0.00641 -0.03717 D21 0.02542 0.00003 0.00296 0.00433 0.00729 0.03271 D22 -3.11807 0.00001 0.00238 0.00447 0.00685 -3.11122 D23 3.07959 0.00000 -0.00385 -0.00534 -0.00919 3.07040 D24 -1.07227 0.00000 -0.00368 -0.00493 -0.00861 -1.08088 D25 0.97158 -0.00001 -0.00368 -0.00507 -0.00875 0.96283 D26 -0.11779 -0.00004 -0.00885 -0.01396 -0.02281 -0.14060 D27 2.01354 -0.00004 -0.00868 -0.01355 -0.02223 1.99131 D28 -2.22580 -0.00006 -0.00868 -0.01369 -0.02237 -2.24816 D29 -0.00493 -0.00002 -0.00067 -0.00058 -0.00126 -0.00618 D30 3.13569 -0.00001 -0.00069 -0.00022 -0.00091 3.13478 D31 3.13854 0.00000 -0.00010 -0.00073 -0.00082 3.13771 D32 -0.00403 0.00001 -0.00011 -0.00036 -0.00048 -0.00451 D33 -3.13902 0.00002 0.00051 0.00046 0.00097 -3.13805 D34 0.00074 -0.00000 -0.00005 0.00060 0.00055 0.00129 D35 -3.14134 -0.00001 0.00016 0.00006 0.00021 -3.14112 D36 0.00119 -0.00002 0.00017 -0.00029 -0.00012 0.00107 D37 -3.14005 0.00000 -0.00010 0.00023 0.00013 -3.13992 D38 0.00798 -0.00000 0.00012 0.00005 0.00017 0.00815 D39 0.00078 0.00001 -0.00011 0.00052 0.00041 0.00119 D40 -3.13437 0.00000 0.00011 0.00033 0.00044 -3.13393 D41 -0.00279 0.00002 -0.00017 -0.00006 -0.00023 -0.00302 D42 -3.12538 0.00000 0.00002 0.00035 0.00037 -3.12501 D43 3.11660 -0.00005 -0.00126 -0.00092 -0.00218 3.11442 D44 0.00336 -0.00001 0.00011 0.00038 0.00049 0.00385 D45 -0.04302 -0.00003 -0.00144 -0.00131 -0.00275 -0.04577 D46 3.12693 0.00000 -0.00007 -0.00001 -0.00008 3.12685 D47 -3.11630 0.00003 0.00135 0.00075 0.00211 -3.11420 D48 0.01870 0.00004 0.00112 0.00094 0.00207 0.02077 D49 -0.00232 0.00000 0.00001 -0.00052 -0.00051 -0.00283 D50 3.13269 0.00001 -0.00022 -0.00033 -0.00055 3.13214 D51 -0.00746 -0.00001 0.00004 0.00002 0.00006 -0.00740 D52 -3.14115 -0.00002 0.00031 -0.00021 0.00011 -3.14105 D53 0.00360 0.00001 -0.00024 0.00026 0.00001 0.00362 D54 -3.13974 -0.00002 0.00032 -0.00039 -0.00006 -3.13981 D55 -0.00057 -0.00001 0.00026 -0.00059 -0.00033 -0.00090 D56 -3.14042 0.00002 -0.00030 0.00005 -0.00026 -3.14068 D57 -3.11482 0.00001 0.00011 0.00096 0.00107 -3.11375 D58 -1.00436 0.00001 0.00006 0.00122 0.00128 -1.00308 D59 1.03032 0.00001 0.00008 0.00108 0.00116 1.03148 D60 1.04595 0.00000 -0.00020 0.00013 -0.00007 1.04588 D61 -3.12678 0.00000 -0.00025 0.00038 0.00013 -3.12664 D62 -1.09209 -0.00000 -0.00023 0.00025 0.00001 -1.09208 D63 -1.01399 0.00000 -0.00035 0.00019 -0.00016 -1.01415 D64 1.09647 0.00000 -0.00039 0.00044 0.00004 1.09652 D65 3.13116 -0.00000 -0.00038 0.00030 -0.00008 3.13108 D66 -1.18509 -0.00000 0.00065 -0.00002 0.00063 -1.18446 D67 0.97594 -0.00000 0.00072 -0.00007 0.00065 0.97659 D68 3.00848 -0.00000 0.00068 -0.00010 0.00058 3.00906 D69 2.98296 -0.00000 0.00076 -0.00010 0.00066 2.98362 D70 -1.13920 -0.00000 0.00083 -0.00015 0.00068 -1.13851 D71 0.89335 -0.00000 0.00080 -0.00019 0.00061 0.89395 D72 0.95473 0.00001 0.00079 0.00001 0.00079 0.95553 D73 3.11576 0.00001 0.00086 -0.00004 0.00082 3.11658 D74 -1.13488 0.00000 0.00082 -0.00008 0.00074 -1.13414 D75 2.17534 0.00000 -0.00079 -0.00068 -0.00147 2.17388 D76 -0.97147 0.00000 -0.00057 -0.00084 -0.00141 -0.97288 D77 0.01401 -0.00001 -0.00081 -0.00069 -0.00150 0.01251 D78 -3.13281 -0.00001 -0.00060 -0.00084 -0.00144 -3.13425 D79 -2.01492 0.00000 -0.00089 -0.00061 -0.00150 -2.01642 D80 1.12144 0.00000 -0.00068 -0.00076 -0.00144 1.12001 D81 3.09455 0.00001 -0.00018 0.00016 -0.00002 3.09453 D82 -0.01183 -0.00001 0.00029 -0.00029 0.00000 -0.01182 D83 -0.04166 0.00001 -0.00040 0.00032 -0.00008 -0.04174 D84 3.13515 -0.00001 0.00007 -0.00013 -0.00006 3.13509 D85 -2.00944 -0.00003 0.00023 0.00043 0.00067 -2.00877 D86 2.09641 -0.00005 -0.00013 0.00034 0.00020 2.09661 D87 0.18214 0.00001 0.00012 0.00067 0.00079 0.18293 D88 1.09882 -0.00002 -0.00022 0.00086 0.00064 1.09946 D89 -1.07852 -0.00004 -0.00059 0.00077 0.00018 -1.07834 D90 -2.99279 0.00003 -0.00034 0.00110 0.00077 -2.99202 D91 2.58903 -0.00001 0.00402 0.00294 0.00696 2.59600 D92 0.34925 -0.00000 0.00397 0.00287 0.00684 0.35609 D93 -1.79252 -0.00001 0.00423 0.00288 0.00711 -1.78541 D94 -2.33427 0.00000 0.00565 -0.00082 0.00483 -2.32944 D95 -0.07622 0.00002 0.00564 -0.00053 0.00511 -0.07111 D96 2.07279 0.00003 0.00583 -0.00042 0.00540 2.07820 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.045355 0.001800 NO RMS Displacement 0.009397 0.001200 NO Predicted change in Energy=-1.199621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723444 -4.137975 2.009134 2 6 0 7.623473 -3.381899 2.975209 3 8 0 6.263712 -5.338524 2.552789 4 7 0 2.552543 -0.464628 -0.201228 5 6 0 3.779507 -1.003445 -0.179230 6 6 0 4.141816 -1.979026 0.762975 7 7 0 3.460669 -2.585728 1.798836 8 6 0 4.316162 -3.395198 2.306140 9 7 0 5.536377 -3.378789 1.676173 10 6 0 5.425749 -2.458628 0.676065 11 7 0 6.352531 -2.082649 -0.203543 12 6 0 5.894746 -1.169379 -1.026487 13 7 0 4.687317 -0.616059 -1.068090 14 1 0 7.244985 -4.310191 1.076512 15 1 0 8.516172 -3.962647 3.192101 16 1 0 7.932919 -2.439722 2.539714 17 6 0 2.140403 0.573704 -1.124346 18 1 0 1.920573 -0.771151 0.503276 19 1 0 4.134615 -4.052331 3.129173 20 1 0 6.584910 -0.813987 -1.770546 21 1 0 7.098887 -3.190098 3.904564 22 1 0 6.999248 -5.853113 2.855313 23 6 0 0.657098 0.872596 -0.930919 24 6 0 0.123067 1.938133 -1.898558 25 6 0 0.682379 3.310708 -1.643141 26 6 0 1.306962 4.056073 -2.540217 27 15 0 1.898683 5.704764 -2.230932 28 1 0 2.736802 1.465817 -0.970230 29 1 0 2.324028 0.243913 -2.140264 30 1 0 0.089785 -0.042465 -1.076935 31 1 0 0.479226 1.192704 0.093883 32 1 0 0.317510 1.641597 -2.924356 33 1 0 -0.957482 1.990410 -1.785235 34 1 0 0.546490 3.695091 -0.645820 35 1 0 1.463753 3.697580 -3.544223 36 8 0 1.296601 6.807484 -2.971975 37 8 0 3.462804 5.561439 -2.496779 38 8 0 1.753794 5.890236 -0.651284 39 1 0 1.350283 6.725935 -0.443599 40 1 0 3.842461 6.365450 -2.834921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521514 0.000000 3 O 1.395791 2.419869 0.000000 4 N 5.981270 6.656918 6.716565 0.000000 5 C 4.825036 5.512132 5.694568 1.340242 0.000000 6 C 3.588701 4.357060 4.357994 2.397682 1.403843 7 N 3.619309 4.398486 4.000423 3.053525 2.553041 8 C 2.536717 3.374335 2.762300 4.240931 3.490780 9 N 1.447879 2.458348 2.266723 4.573865 3.488749 10 C 2.506250 3.311870 3.538089 3.605689 2.357796 11 N 3.042677 3.661668 4.266847 4.130122 2.790291 12 C 4.326002 4.888488 5.507188 3.513979 2.284648 13 N 5.100884 5.711318 6.156092 2.309035 1.328255 14 H 1.082335 2.147098 2.049331 6.199999 4.951868 15 H 2.155000 1.086840 2.715756 7.701668 6.523706 16 H 2.151373 1.083102 3.345067 6.353126 5.167822 17 C 7.281681 7.906782 8.091813 1.449186 2.463190 18 H 6.055632 6.741627 6.627538 0.994820 1.993843 19 H 2.822031 3.556026 2.553344 5.144524 4.513018 20 H 5.035283 5.494996 6.266246 4.341060 3.230862 21 H 2.152227 1.084287 2.672180 6.704846 5.698869 22 H 1.932300 2.551652 0.947278 7.625706 6.564637 23 C 8.399422 9.049252 9.063573 2.431734 3.719410 24 C 9.785403 10.407326 10.510554 3.815303 4.997852 25 C 10.262380 10.691068 11.116039 4.453064 5.508825 26 C 10.824846 11.208999 11.779921 5.240141 6.106264 27 P 11.753126 11.935014 12.802018 6.527528 7.262716 28 H 7.494826 7.933877 8.435035 2.086129 2.794669 29 H 7.468153 8.209671 8.289117 2.077043 2.742258 30 H 8.384655 9.183036 8.907329 2.647689 3.917066 31 H 8.430574 8.959314 9.064405 2.670671 3.973602 32 H 9.938750 10.649764 10.680755 4.104507 5.149504 33 H 10.533326 11.187329 11.165902 4.566899 5.829364 34 H 10.322813 10.643277 11.159030 4.639523 5.722443 35 H 10.949888 11.426468 11.910682 5.448400 6.227804 36 O 13.193375 13.387376 14.238003 7.882768 8.658802 37 O 11.180950 11.279943 12.335007 6.512420 6.969149 38 O 11.503923 11.557555 12.517607 6.420658 7.200638 39 H 12.365730 12.377781 13.366798 7.294406 8.106438 40 H 11.920019 11.960956 13.110030 7.433047 7.833088 6 7 8 9 10 6 C 0.000000 7 N 1.380238 0.000000 8 C 2.101738 1.282369 0.000000 9 N 2.176711 2.225434 1.373337 0.000000 10 C 1.373338 2.266784 2.183001 1.363507 0.000000 11 N 2.414986 3.553235 3.488280 2.424752 1.331914 12 C 2.632578 3.989138 4.307274 3.509173 2.186505 13 N 2.346924 3.688296 4.387119 3.985545 2.642428 14 H 3.893880 4.220969 3.305632 2.036282 2.626454 15 H 5.382416 5.421735 4.329781 3.393833 4.259486 16 H 4.212067 4.535553 3.748123 2.714952 3.124011 17 C 3.752874 4.502233 5.679291 5.915890 4.819753 18 H 2.541717 2.709808 3.984318 4.609719 3.894059 19 H 3.146035 2.091632 1.068721 2.128334 3.197601 20 H 3.707392 5.063639 5.331908 4.422387 3.167713 21 H 4.481133 4.246880 3.215678 2.728144 3.709129 22 H 5.248938 4.930871 3.679930 3.106869 4.329843 23 C 4.810851 5.222220 6.487016 6.977003 6.034856 24 C 6.211137 6.728716 7.981601 8.387627 7.353817 25 C 6.763015 7.371163 8.588968 8.906655 7.820710 26 C 7.441094 8.220666 9.384237 9.536408 8.351659 27 P 8.546095 9.349389 10.451724 10.536092 9.355843 28 H 4.104267 4.960517 6.071117 6.189611 5.034084 29 H 4.083455 4.981498 6.081303 6.165091 4.985591 30 H 4.853296 5.108923 6.367753 6.955288 6.114194 31 H 4.891024 5.106115 6.376912 6.998355 6.175699 32 H 6.428890 7.075186 8.289549 8.579378 7.474556 33 H 6.946412 7.301141 8.576448 9.109328 8.160734 34 H 6.863431 7.342852 8.555508 8.962724 7.963844 35 H 7.612347 8.486219 9.626552 9.690914 8.450275 36 O 9.962321 10.755289 11.877330 11.972516 10.780487 37 O 8.242916 9.210246 10.198902 10.081712 8.845426 38 O 8.344343 8.986571 10.076278 10.278123 9.216759 39 H 9.220890 9.807614 10.899305 11.141017 10.110354 40 H 9.092015 10.086677 11.041973 10.870580 9.627989 11 12 13 14 15 11 N 0.000000 12 C 1.311817 0.000000 13 N 2.381442 1.328826 0.000000 14 H 2.719735 4.013783 4.978715 0.000000 15 H 4.443663 5.698307 6.633929 2.492473 0.000000 16 H 3.185999 4.299502 5.184201 2.472422 1.756443 17 C 5.064199 4.140411 2.811667 7.399525 8.936477 18 H 4.675668 4.277010 3.185611 6.418938 7.804957 19 H 4.461591 5.355276 5.452565 3.735547 4.382927 20 H 2.029532 1.075293 2.033096 4.556850 6.186413 21 H 4.319726 5.463380 6.096609 3.045297 1.764407 22 H 4.898086 6.182690 6.940091 2.367515 2.447109 23 C 6.457593 5.622433 4.298555 8.619241 10.106628 24 C 7.605654 6.612822 5.295842 9.930474 11.453306 25 C 7.956843 6.900740 5.638236 10.418369 11.732415 26 C 8.282615 7.116494 5.951703 10.878199 12.211963 27 P 9.197329 8.041955 7.005817 11.824612 12.909659 28 H 5.123760 4.113397 2.854521 7.607571 8.955130 29 H 5.039108 3.998490 2.733906 7.436621 9.190860 30 H 6.644332 5.913548 4.633183 8.605098 10.227242 31 H 6.731427 6.013528 4.725445 8.776270 10.038381 32 H 7.595677 6.527561 5.257180 9.970990 11.663475 33 H 8.516328 7.583732 6.258732 10.731619 12.245933 34 H 8.202927 7.239601 5.992560 10.579264 11.699848 35 H 8.274741 7.046984 5.927063 10.904047 12.401361 36 O 10.595334 9.410537 8.380377 13.242969 14.356663 37 O 8.487728 7.306162 6.457713 11.158960 12.190492 38 O 9.214974 8.193072 7.149206 11.712693 12.553114 39 H 10.132682 9.128411 8.088921 12.603742 13.372137 40 H 9.197552 8.015981 7.250995 11.867847 12.838931 16 17 18 19 20 16 H 0.000000 17 C 7.487277 0.000000 18 H 6.563499 2.122760 0.000000 19 H 4.168343 6.593140 4.750101 0.000000 20 H 4.799843 4.700735 5.189233 6.363809 0.000000 21 H 1.766773 8.002669 6.650940 3.183016 6.173893 22 H 3.552827 8.986102 7.559851 3.394692 6.852959 23 C 8.715178 1.525432 2.520950 7.268588 6.220008 24 C 9.992881 2.555526 4.042283 8.789553 7.024668 25 C 10.155494 3.144228 4.775123 9.429064 7.202028 26 C 10.578486 3.850481 5.739465 10.289986 7.222646 27 P 11.202845 5.254592 7.029498 11.354779 8.041566 28 H 7.387326 1.084117 2.800264 7.014909 4.543781 29 H 7.782272 1.083775 2.860320 7.035829 4.405787 30 H 8.963356 2.141715 2.525833 7.080325 6.577461 31 H 8.644892 2.150988 2.470184 7.077093 6.691957 32 H 10.222900 2.775495 4.487742 9.145289 6.829456 33 H 10.833766 3.469974 4.598554 9.305674 8.046896 34 H 10.116467 3.537316 4.812052 9.335297 7.619666 35 H 10.794947 4.009023 6.046527 10.570186 7.051696 36 O 12.646354 6.556352 8.360766 12.775520 9.353954 37 O 10.457857 5.339459 7.174991 11.159177 7.135896 38 O 10.851371 5.351520 6.762758 10.900220 8.339006 39 H 11.672212 6.240004 7.578132 11.691373 9.274294 40 H 11.097279 6.274344 8.109764 12.007744 7.758752 21 22 23 24 25 21 H 0.000000 22 H 2.864001 0.000000 23 C 9.021310 9.989674 0.000000 24 C 10.422909 11.427364 1.535214 0.000000 25 C 10.686865 12.004771 2.540135 1.504004 0.000000 26 C 11.295512 12.637477 3.625836 2.509781 1.323034 27 P 11.991872 13.618743 5.155716 4.177414 2.748890 28 H 8.029256 9.293544 2.163013 2.813624 2.842021 29 H 8.433958 9.164453 2.153233 2.788015 3.513883 30 H 9.156988 9.847176 1.086509 2.144514 3.451887 31 H 8.806256 9.988979 1.088268 2.156927 2.746719 32 H 10.768774 11.585373 2.163440 1.085359 2.135550 33 H 11.140761 12.098144 2.141549 1.087733 2.110100 34 H 10.537824 12.044261 2.839013 2.198986 1.077434 35 H 11.605140 12.759761 3.931995 2.757047 2.091490 36 O 13.450091 15.058824 6.308547 5.122497 3.790846 37 O 11.436244 13.093636 5.684114 4.963875 3.677669 38 O 11.479470 13.331063 5.143700 4.453546 2.964064 39 H 12.258902 14.178366 5.914352 5.152282 3.680866 40 H 12.138099 13.843314 6.628967 5.857627 4.553889 26 27 28 29 30 26 C 0.000000 27 P 1.778756 0.000000 28 H 3.349436 4.501164 0.000000 29 H 3.965722 5.478142 1.741382 0.000000 30 H 4.518930 6.134693 3.048442 2.490887 0.000000 31 H 3.977752 5.270513 2.510693 3.048755 1.745887 32 H 2.637475 4.414779 3.114881 2.567963 2.510157 33 H 3.156686 4.706671 3.819315 3.734247 2.393959 34 H 2.073008 2.894787 3.142033 4.159764 3.789956 35 H 1.077557 2.437763 3.636875 3.826094 4.686495 36 O 2.785101 1.458643 5.883414 6.695358 7.208979 37 O 2.629767 1.593014 4.430750 5.449771 6.693053 38 O 2.670558 1.597084 4.543513 5.867128 6.176329 39 H 3.394974 2.130280 5.465218 6.770780 6.913842 40 H 3.442213 2.139996 5.357793 6.345187 7.631151 31 32 33 34 35 31 H 0.000000 32 H 3.055720 0.000000 33 H 2.496308 1.744956 0.000000 34 H 2.610293 3.075874 2.542860 0.000000 35 H 4.525430 2.434168 3.445410 3.040085 0.000000 36 O 6.449290 5.258068 5.449169 3.957354 3.166530 37 O 5.890596 5.043894 5.726908 3.926091 2.926998 38 O 4.924084 5.027992 4.883186 2.505249 3.641560 39 H 5.627101 5.750763 5.436080 3.142131 4.335629 40 H 6.829827 5.894749 6.578926 4.773510 3.644021 36 37 38 39 40 36 O 0.000000 37 O 2.543792 0.000000 38 O 2.536922 2.536666 0.000000 39 H 2.530261 3.167704 0.950972 0.000000 40 H 2.587582 0.951269 3.058860 3.472654 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.036677 -0.752757 0.111967 2 6 0 -6.146993 -1.831342 1.179435 3 8 0 -7.042311 0.207660 0.232520 4 7 0 -0.426899 1.306639 -0.142746 5 6 0 -1.393682 0.432024 -0.453601 6 6 0 -2.705023 0.578194 0.025767 7 7 0 -3.310165 1.513012 0.841228 8 6 0 -4.527347 1.117760 0.923154 9 7 0 -4.787848 -0.026713 0.210151 10 6 0 -3.605856 -0.379540 -0.370847 11 7 0 -3.352750 -1.427949 -1.152365 12 6 0 -2.097715 -1.454338 -1.533225 13 7 0 -1.119750 -0.604702 -1.237451 14 1 0 -6.048690 -1.204165 -0.871666 15 1 0 -7.081763 -2.375104 1.071034 16 1 0 -5.333045 -2.539278 1.082355 17 6 0 0.950096 1.179670 -0.576222 18 1 0 -0.680139 2.049158 0.468975 19 1 0 -5.303335 1.611101 1.467785 20 1 0 -1.813513 -2.272582 -2.170376 21 1 0 -6.116266 -1.385762 2.167460 22 1 0 -7.888651 -0.217654 0.244786 23 6 0 1.744682 2.400813 -0.124129 24 6 0 3.211730 2.369513 -0.575430 25 6 0 4.019800 1.292585 0.094852 26 6 0 4.711576 0.357577 -0.535723 27 15 0 5.714717 -0.863604 0.280610 28 1 0 1.382531 0.269000 -0.177485 29 1 0 0.979743 1.095568 -1.656323 30 1 0 1.278070 3.295550 -0.526897 31 1 0 1.701293 2.484394 0.960056 32 1 0 3.268098 2.260840 -1.653862 33 1 0 3.663810 3.328287 -0.331425 34 1 0 4.022394 1.309177 1.172155 35 1 0 4.724201 0.310660 -1.612184 36 8 0 7.156332 -0.836140 0.060089 37 8 0 5.042309 -2.228473 -0.191294 38 8 0 5.338772 -0.719555 1.826117 39 1 0 6.121906 -0.701161 2.365292 40 1 0 5.676130 -2.934871 -0.255995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6597250 0.0740283 0.0704701 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.8164021873 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000369 -0.000084 0.000089 Ang= -0.04 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40022858 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093447 0.000013577 0.000072064 2 6 -0.000000502 0.000023740 -0.000032166 3 8 -0.000033715 0.000026877 -0.000036712 4 7 -0.000122840 -0.000164874 -0.000164381 5 6 0.000209848 0.000158869 -0.000097939 6 6 0.000042801 -0.000078658 0.000030608 7 7 -0.000052056 0.000103721 0.000002964 8 6 0.000104774 -0.000113894 -0.000038116 9 7 -0.000150592 -0.000074280 -0.000007332 10 6 -0.000027465 0.000067825 0.000052282 11 7 -0.000038097 0.000089396 -0.000068192 12 6 0.000092673 -0.000120241 -0.000021310 13 7 -0.000184104 -0.000047128 0.000129708 14 1 -0.000013534 -0.000029740 -0.000015391 15 1 0.000013331 -0.000006863 0.000001232 16 1 0.000004936 0.000000194 -0.000002590 17 6 -0.000006737 0.000000749 0.000037583 18 1 0.000038705 0.000093349 0.000080026 19 1 -0.000018907 0.000009313 -0.000008514 20 1 -0.000004356 0.000015558 0.000026587 21 1 -0.000006154 -0.000003883 0.000005580 22 1 0.000026733 -0.000000035 0.000037170 23 6 0.000012773 -0.000003116 -0.000025663 24 6 0.000012025 -0.000017535 -0.000001882 25 6 0.000036969 -0.000011830 0.000042038 26 6 -0.000094464 -0.000060375 -0.000039043 27 15 -0.000039245 0.000036061 0.000014339 28 1 -0.000007072 0.000034091 0.000016393 29 1 0.000040847 0.000007889 0.000001393 30 1 -0.000001162 -0.000003212 0.000013842 31 1 -0.000013055 0.000005905 0.000021779 32 1 -0.000004314 -0.000000015 -0.000016143 33 1 -0.000001496 0.000001798 -0.000013995 34 1 0.000007942 0.000007034 -0.000009632 35 1 -0.000009990 0.000016808 -0.000008784 36 8 -0.000018043 0.000031835 -0.000046948 37 8 0.000116720 -0.000042011 0.000056439 38 8 0.000026493 0.000010295 0.000026994 39 1 -0.000029969 0.000008667 0.000025020 40 1 -0.000003154 0.000014142 -0.000039307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209848 RMS 0.000059093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184978 RMS 0.000026427 Search for a local minimum. Step number 28 out of a maximum of 216 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.75D-06 DEPred=-1.20D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 3.6124D+00 1.6689D-01 Trust test= 2.29D+00 RLast= 5.56D-02 DXMaxT set to 2.15D+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 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00101 0.00214 0.00256 0.00276 Eigenvalues --- 0.00302 0.00381 0.00867 0.01343 0.01462 Eigenvalues --- 0.01706 0.01836 0.01856 0.02036 0.02122 Eigenvalues --- 0.02220 0.02411 0.02547 0.02734 0.02978 Eigenvalues --- 0.03105 0.03206 0.03433 0.03557 0.04032 Eigenvalues --- 0.04557 0.04745 0.05143 0.05387 0.05465 Eigenvalues --- 0.05595 0.05635 0.05665 0.06448 0.07875 Eigenvalues --- 0.08361 0.08586 0.09233 0.09568 0.10630 Eigenvalues --- 0.12226 0.12558 0.12907 0.13036 0.14663 Eigenvalues --- 0.15165 0.15757 0.15938 0.15989 0.15997 Eigenvalues --- 0.16007 0.16013 0.16070 0.16198 0.16304 Eigenvalues --- 0.16674 0.18819 0.19577 0.20663 0.21142 Eigenvalues --- 0.21773 0.21856 0.22010 0.22074 0.22187 Eigenvalues --- 0.22667 0.23621 0.24105 0.24922 0.25003 Eigenvalues --- 0.25602 0.26301 0.28108 0.28199 0.28441 Eigenvalues --- 0.28975 0.32500 0.33640 0.33694 0.33724 Eigenvalues --- 0.33763 0.33786 0.33820 0.33834 0.33858 Eigenvalues --- 0.33892 0.34066 0.35173 0.38251 0.38464 Eigenvalues --- 0.38487 0.38506 0.39841 0.40996 0.41190 Eigenvalues --- 0.41597 0.42821 0.44030 0.44366 0.46727 Eigenvalues --- 0.47906 0.48879 0.49646 0.49738 0.51307 Eigenvalues --- 0.53169 0.57245 0.59573 0.60047 0.62368 Eigenvalues --- 0.65313 0.68290 0.70013 0.71981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.52090081D-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: 2.89566 -1.15438 -0.55836 -0.41223 0.22931 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02464854 RMS(Int)= 0.00019616 Iteration 2 RMS(Cart)= 0.00045330 RMS(Int)= 0.00003451 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87524 -0.00000 0.00020 -0.00002 0.00017 2.87542 R2 2.63766 -0.00002 0.00032 -0.00007 0.00025 2.63791 R3 2.73609 0.00006 -0.00083 0.00016 -0.00067 2.73542 R4 2.04532 0.00001 -0.00021 0.00003 -0.00018 2.04514 R5 2.05383 0.00001 -0.00005 0.00003 -0.00002 2.05381 R6 2.04677 0.00000 0.00019 -0.00002 0.00017 2.04694 R7 2.04901 0.00001 0.00004 0.00000 0.00004 2.04905 R8 1.79010 0.00003 0.00013 0.00001 0.00014 1.79024 R9 2.53269 0.00004 0.00034 0.00003 0.00037 2.53306 R10 2.73856 -0.00002 0.00018 -0.00005 0.00013 2.73869 R11 1.87994 0.00000 0.00010 0.00001 0.00010 1.88004 R12 2.65288 0.00005 -0.00008 0.00008 0.00000 2.65288 R13 2.51004 -0.00018 0.00010 -0.00023 -0.00012 2.50991 R14 2.60827 -0.00001 0.00016 -0.00006 0.00010 2.60838 R15 2.59523 -0.00005 0.00015 -0.00009 0.00006 2.59529 R16 2.42333 0.00008 -0.00015 0.00008 -0.00007 2.42325 R17 2.59523 -0.00005 -0.00003 -0.00007 -0.00010 2.59513 R18 2.01959 -0.00001 0.00024 -0.00004 0.00020 2.01979 R19 2.57665 0.00003 0.00012 -0.00000 0.00012 2.57677 R20 2.51695 0.00003 -0.00021 0.00009 -0.00012 2.51683 R21 2.47898 -0.00009 0.00000 -0.00012 -0.00012 2.47886 R22 2.51112 0.00005 0.00012 0.00007 0.00019 2.51131 R23 2.03201 -0.00002 0.00001 -0.00002 -0.00002 2.03199 R24 2.88265 0.00000 -0.00006 0.00000 -0.00006 2.88259 R25 2.04868 0.00003 0.00073 0.00004 0.00076 2.04945 R26 2.04804 0.00000 -0.00077 -0.00001 -0.00078 2.04726 R27 2.90113 0.00000 0.00003 0.00003 0.00006 2.90120 R28 2.05320 0.00000 -0.00021 -0.00001 -0.00023 2.05298 R29 2.05653 0.00002 0.00029 0.00003 0.00032 2.05685 R30 2.84216 0.00001 0.00002 -0.00000 0.00002 2.84218 R31 2.05103 0.00001 0.00000 0.00002 0.00002 2.05105 R32 2.05552 0.00000 0.00003 -0.00002 0.00001 2.05553 R33 2.50017 -0.00001 0.00005 -0.00002 0.00003 2.50020 R34 2.03606 -0.00001 0.00003 -0.00001 0.00002 2.03607 R35 3.36136 0.00008 -0.00196 0.00041 -0.00155 3.35981 R36 2.03629 0.00000 0.00007 -0.00001 0.00006 2.03635 R37 2.75644 0.00006 -0.00003 0.00003 -0.00000 2.75643 R38 3.01036 0.00011 0.00004 0.00009 0.00013 3.01049 R39 3.01805 0.00005 0.00080 -0.00005 0.00075 3.01880 R40 1.79764 0.00002 0.00004 0.00002 0.00005 1.79769 R41 1.79708 0.00003 0.00003 0.00000 0.00004 1.79711 A1 1.95513 0.00001 -0.00063 0.00007 -0.00056 1.95457 A2 1.95027 -0.00001 0.00033 -0.00001 0.00031 1.95059 A3 1.91893 -0.00000 0.00028 -0.00004 0.00024 1.91916 A4 1.84474 -0.00001 0.00050 -0.00008 0.00042 1.84516 A5 1.93636 -0.00000 0.00080 -0.00010 0.00070 1.93706 A6 1.85495 0.00001 -0.00129 0.00017 -0.00112 1.85383 A7 1.92522 0.00000 0.00017 0.00001 0.00018 1.92540 A8 1.92407 0.00000 0.00017 -0.00001 0.00016 1.92423 A9 1.92403 -0.00001 0.00058 -0.00008 0.00050 1.92452 A10 1.88640 -0.00000 0.00001 -0.00002 -0.00001 1.88639 A11 1.89743 0.00000 -0.00054 0.00005 -0.00049 1.89694 A12 1.90602 0.00000 -0.00041 0.00006 -0.00035 1.90567 A13 1.91334 -0.00001 0.00008 -0.00002 0.00006 1.91341 A14 2.16381 -0.00001 0.00008 -0.00009 -0.00029 2.16352 A15 2.03317 0.00001 -0.00064 -0.00007 -0.00100 2.03217 A16 2.08426 -0.00000 -0.00111 -0.00003 -0.00142 2.08284 A17 2.12548 -0.00002 -0.00008 -0.00013 -0.00021 2.12526 A18 2.09146 -0.00000 0.00027 0.00006 0.00033 2.09179 A19 2.06624 0.00002 -0.00019 0.00008 -0.00012 2.06613 A20 2.32103 -0.00000 -0.00020 -0.00001 -0.00021 2.32082 A21 2.02806 -0.00001 0.00021 -0.00009 0.00013 2.02819 A22 1.93410 0.00002 -0.00002 0.00010 0.00008 1.93418 A23 1.81846 -0.00002 0.00002 -0.00012 -0.00011 1.81835 A24 1.98639 -0.00001 0.00004 0.00008 0.00012 1.98651 A25 2.18886 -0.00002 -0.00014 -0.00012 -0.00026 2.18861 A26 2.10777 0.00002 0.00007 0.00005 0.00012 2.10789 A27 2.23534 0.00003 -0.00151 0.00019 -0.00133 2.23401 A28 2.20068 -0.00003 0.00126 -0.00016 0.00109 2.20177 A29 1.84672 -0.00000 0.00007 -0.00004 0.00003 1.84674 A30 1.83911 0.00001 -0.00012 -0.00001 -0.00013 1.83899 A31 2.20650 -0.00002 -0.00013 0.00001 -0.00012 2.20637 A32 2.23756 0.00001 0.00025 0.00000 0.00025 2.23780 A33 1.94765 0.00002 0.00009 0.00004 0.00013 1.94778 A34 2.24801 -0.00002 -0.00004 -0.00006 -0.00011 2.24790 A35 2.02662 0.00001 -0.00012 0.00009 -0.00004 2.02658 A36 2.00856 0.00001 0.00017 -0.00002 0.00014 2.00870 A37 2.06989 0.00002 0.00006 0.00003 0.00009 2.06998 A38 1.91363 -0.00000 0.00010 -0.00002 0.00008 1.91371 A39 1.92047 0.00001 0.00228 0.00009 0.00237 1.92285 A40 1.90805 -0.00001 -0.00281 -0.00007 -0.00288 1.90517 A41 1.93443 -0.00000 -0.00010 -0.00002 -0.00013 1.93430 A42 1.92116 0.00001 0.00050 0.00000 0.00050 1.92166 A43 1.86550 -0.00000 -0.00001 0.00001 0.00001 1.86551 A44 1.97612 -0.00001 0.00030 -0.00006 0.00024 1.97636 A45 1.90251 -0.00000 -0.00052 -0.00005 -0.00057 1.90193 A46 1.91343 0.00001 0.00051 0.00008 0.00059 1.91402 A47 1.89464 0.00001 0.00055 0.00008 0.00063 1.89526 A48 1.90978 -0.00000 -0.00065 -0.00002 -0.00067 1.90911 A49 1.86392 -0.00001 -0.00021 -0.00003 -0.00024 1.86367 A50 1.97906 -0.00002 0.00013 -0.00005 0.00008 1.97914 A51 1.92171 0.00001 0.00001 0.00004 0.00006 1.92177 A52 1.88941 0.00001 -0.00018 0.00002 -0.00016 1.88925 A53 1.92114 0.00001 -0.00002 0.00006 0.00004 1.92118 A54 1.88375 0.00000 0.00012 -0.00006 0.00006 1.88382 A55 1.86457 -0.00001 -0.00009 -0.00001 -0.00009 1.86447 A56 2.18286 -0.00001 0.00004 0.00001 0.00004 2.18290 A57 2.02181 0.00002 0.00019 0.00000 0.00019 2.02200 A58 2.07851 -0.00001 -0.00022 -0.00001 -0.00023 2.07828 A59 2.16679 0.00001 0.00026 -0.00007 0.00019 2.16697 A60 2.10950 0.00001 -0.00047 0.00014 -0.00033 2.10917 A61 2.00641 -0.00002 0.00020 -0.00006 0.00014 2.00655 A62 2.06583 -0.00003 0.00081 -0.00014 0.00067 2.06651 A63 1.78669 -0.00000 -0.00127 -0.00001 -0.00128 1.78540 A64 1.82290 0.00002 0.00047 0.00007 0.00054 1.82344 A65 1.96982 0.00002 0.00094 0.00001 0.00095 1.97077 A66 1.95762 0.00001 -0.00050 -0.00006 -0.00056 1.95706 A67 1.83857 -0.00002 -0.00068 0.00017 -0.00051 1.83806 A68 1.95535 -0.00001 0.00102 -0.00017 0.00084 1.95619 A69 1.93538 0.00004 0.00006 -0.00006 0.00000 1.93538 D1 1.09671 0.00000 -0.00072 0.00006 -0.00066 1.09604 D2 -3.10451 0.00000 -0.00050 0.00003 -0.00047 -3.10498 D3 -0.99893 0.00001 -0.00053 0.00004 -0.00048 -0.99941 D4 -3.12019 -0.00000 -0.00028 -0.00001 -0.00029 -3.12048 D5 -1.03822 -0.00001 -0.00006 -0.00004 -0.00010 -1.03832 D6 1.06736 -0.00000 -0.00009 -0.00002 -0.00011 1.06725 D7 -1.06485 0.00000 -0.00151 0.00017 -0.00134 -1.06619 D8 1.01712 -0.00000 -0.00129 0.00014 -0.00115 1.01598 D9 3.12271 0.00000 -0.00131 0.00015 -0.00116 3.12155 D10 -0.93562 0.00001 -0.01040 0.00178 -0.00862 -0.94424 D11 -3.06350 0.00002 -0.01076 0.00181 -0.00895 -3.07245 D12 1.21614 0.00002 -0.00990 0.00170 -0.00820 1.20794 D13 -1.58695 -0.00002 0.03531 -0.00344 0.03188 -1.55508 D14 1.51770 -0.00005 0.02800 -0.00402 0.02397 1.54167 D15 0.54405 -0.00002 0.03506 -0.00342 0.03165 0.57569 D16 -2.63449 -0.00004 0.02774 -0.00400 0.02374 -2.61074 D17 2.60289 -0.00002 0.03560 -0.00349 0.03212 2.63501 D18 -0.57565 -0.00004 0.02829 -0.00407 0.02421 -0.55143 D19 3.10676 -0.00002 -0.01511 -0.00126 -0.01637 3.09039 D20 -0.03717 -0.00004 -0.01619 -0.00199 -0.01818 -0.05535 D21 0.03271 0.00004 0.01866 0.00195 0.02062 0.05333 D22 -3.11122 0.00001 0.01758 0.00123 0.01881 -3.09241 D23 3.07040 0.00000 -0.02370 -0.00035 -0.02406 3.04634 D24 -1.08088 0.00000 -0.02228 -0.00033 -0.02261 -1.10349 D25 0.96283 -0.00001 -0.02262 -0.00030 -0.02293 0.93991 D26 -0.14060 -0.00005 -0.05839 -0.00365 -0.06204 -0.20264 D27 1.99131 -0.00005 -0.05697 -0.00363 -0.06059 1.93072 D28 -2.24816 -0.00006 -0.05731 -0.00360 -0.06091 -2.30907 D29 -0.00618 -0.00002 -0.00315 -0.00052 -0.00367 -0.00986 D30 3.13478 -0.00002 -0.00234 -0.00058 -0.00292 3.13186 D31 3.13771 0.00000 -0.00209 0.00019 -0.00189 3.13582 D32 -0.00451 0.00001 -0.00128 0.00014 -0.00114 -0.00565 D33 -3.13805 0.00002 0.00244 0.00049 0.00293 -3.13511 D34 0.00129 -0.00000 0.00139 -0.00021 0.00119 0.00247 D35 -3.14112 -0.00001 0.00064 -0.00007 0.00056 -3.14056 D36 0.00107 -0.00001 -0.00014 -0.00002 -0.00016 0.00091 D37 -3.13992 -0.00000 0.00014 -0.00018 -0.00004 -3.13996 D38 0.00815 -0.00000 0.00048 0.00006 0.00054 0.00869 D39 0.00119 0.00000 0.00077 -0.00023 0.00055 0.00173 D40 -3.13393 0.00000 0.00111 0.00001 0.00112 -3.13281 D41 -0.00302 0.00002 -0.00058 0.00026 -0.00031 -0.00333 D42 -3.12501 -0.00001 0.00089 -0.00028 0.00061 -3.12440 D43 3.11442 -0.00004 -0.00505 -0.00091 -0.00595 3.10847 D44 0.00385 -0.00002 0.00107 -0.00041 0.00066 0.00451 D45 -0.04577 -0.00002 -0.00644 -0.00039 -0.00683 -0.05260 D46 3.12685 0.00000 -0.00033 0.00010 -0.00023 3.12662 D47 -3.11420 0.00003 0.00496 0.00084 0.00581 -3.10839 D48 0.02077 0.00003 0.00462 0.00059 0.00522 0.02598 D49 -0.00283 0.00001 -0.00105 0.00036 -0.00069 -0.00352 D50 3.13214 0.00001 -0.00140 0.00012 -0.00128 3.13085 D51 -0.00740 -0.00001 0.00020 -0.00016 0.00004 -0.00736 D52 -3.14105 -0.00001 0.00062 0.00013 0.00075 -3.14029 D53 0.00362 0.00002 -0.00010 0.00008 -0.00002 0.00359 D54 -3.13981 -0.00002 0.00004 -0.00017 -0.00014 -3.13995 D55 -0.00090 -0.00001 -0.00073 0.00010 -0.00062 -0.00152 D56 -3.14068 0.00003 -0.00086 0.00035 -0.00051 -3.14118 D57 -3.11375 0.00000 0.00242 -0.00028 0.00214 -3.11161 D58 -1.00308 0.00001 0.00294 -0.00025 0.00269 -1.00039 D59 1.03148 0.00000 0.00268 -0.00027 0.00241 1.03389 D60 1.04588 -0.00000 -0.00044 -0.00037 -0.00081 1.04507 D61 -3.12664 0.00000 0.00009 -0.00034 -0.00026 -3.12690 D62 -1.09208 -0.00000 -0.00018 -0.00036 -0.00054 -1.09262 D63 -1.01415 -0.00000 -0.00068 -0.00037 -0.00105 -1.01520 D64 1.09652 0.00000 -0.00015 -0.00035 -0.00050 1.09602 D65 3.13108 -0.00000 -0.00042 -0.00037 -0.00079 3.13029 D66 -1.18446 -0.00001 0.00246 -0.00105 0.00141 -1.18304 D67 0.97659 -0.00001 0.00254 -0.00097 0.00157 0.97816 D68 3.00906 -0.00000 0.00234 -0.00095 0.00139 3.01046 D69 2.98362 -0.00001 0.00254 -0.00100 0.00154 2.98516 D70 -1.13851 -0.00000 0.00262 -0.00093 0.00169 -1.13682 D71 0.89395 -0.00000 0.00243 -0.00090 0.00152 0.89547 D72 0.95553 -0.00000 0.00285 -0.00100 0.00185 0.95737 D73 3.11658 0.00000 0.00293 -0.00093 0.00200 3.11858 D74 -1.13414 0.00000 0.00273 -0.00090 0.00183 -1.13231 D75 2.17388 0.00000 -0.00187 -0.00104 -0.00291 2.17097 D76 -0.97288 0.00001 -0.00166 -0.00075 -0.00241 -0.97530 D77 0.01251 -0.00000 -0.00197 -0.00111 -0.00307 0.00944 D78 -3.13425 -0.00000 -0.00176 -0.00082 -0.00258 -3.13682 D79 -2.01642 0.00001 -0.00192 -0.00110 -0.00302 -2.01944 D80 1.12001 0.00001 -0.00172 -0.00081 -0.00252 1.11748 D81 3.09453 0.00001 -0.00035 0.00049 0.00014 3.09467 D82 -0.01182 -0.00000 -0.00004 0.00008 0.00004 -0.01178 D83 -0.04174 0.00001 -0.00056 0.00019 -0.00037 -0.04211 D84 3.13509 -0.00000 -0.00025 -0.00022 -0.00047 3.13462 D85 -2.00877 -0.00003 0.00493 -0.00014 0.00479 -2.00398 D86 2.09661 -0.00004 0.00421 -0.00005 0.00416 2.10077 D87 0.18293 -0.00002 0.00524 -0.00025 0.00498 0.18792 D88 1.09946 -0.00002 0.00462 0.00025 0.00488 1.10434 D89 -1.07834 -0.00002 0.00390 0.00034 0.00424 -1.07410 D90 -2.99202 -0.00000 0.00493 0.00014 0.00507 -2.98696 D91 2.59600 -0.00003 0.01442 -0.00192 0.01250 2.60849 D92 0.35609 -0.00001 0.01373 -0.00175 0.01199 0.36808 D93 -1.78541 -0.00002 0.01424 -0.00179 0.01246 -1.77295 D94 -2.32944 0.00002 0.00293 0.00114 0.00407 -2.32537 D95 -0.07111 0.00000 0.00397 0.00098 0.00495 -0.06616 D96 2.07820 0.00002 0.00439 0.00107 0.00546 2.08365 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.122620 0.001800 NO RMS Displacement 0.024581 0.001200 NO Predicted change in Energy=-3.591950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723098 -4.136341 2.013618 2 6 0 7.623605 -3.385270 2.983289 3 8 0 6.260043 -5.337360 2.553746 4 7 0 2.557549 -0.460069 -0.201843 5 6 0 3.779894 -1.010026 -0.187936 6 6 0 4.146047 -1.973569 0.765109 7 7 0 3.474553 -2.554026 1.822167 8 6 0 4.328763 -3.364396 2.330104 9 7 0 5.538733 -3.373626 1.680645 10 6 0 5.422977 -2.469437 0.666563 11 7 0 6.340066 -2.118746 -0.233320 12 6 0 5.880025 -1.213950 -1.064227 13 7 0 4.678341 -0.647414 -1.096447 14 1 0 7.245077 -4.306545 1.080982 15 1 0 8.514325 -3.968957 3.200365 16 1 0 7.936441 -2.442650 2.550961 17 6 0 2.148562 0.580834 -1.123575 18 1 0 1.939385 -0.736082 0.527175 19 1 0 4.152500 -4.005229 3.167155 20 1 0 6.562632 -0.878875 -1.824497 21 1 0 7.098405 -3.194290 3.912494 22 1 0 6.994592 -5.857718 2.848940 23 6 0 0.661590 0.869778 -0.943908 24 6 0 0.130133 1.935190 -1.913154 25 6 0 0.679489 3.310138 -1.648988 26 6 0 1.310468 4.060323 -2.537554 27 15 0 1.890211 5.710620 -2.219001 28 1 0 2.737823 1.476729 -0.961309 29 1 0 2.344609 0.254674 -2.137902 30 1 0 0.102158 -0.048644 -1.098110 31 1 0 0.470948 1.185687 0.080081 32 1 0 0.335038 1.642705 -2.938090 33 1 0 -0.951645 1.981018 -1.809062 34 1 0 0.530788 3.692024 -0.652526 35 1 0 1.480359 3.704171 -3.540296 36 8 0 1.287391 6.812910 -2.960080 37 8 0 3.456875 5.575010 -2.474106 38 8 0 1.734018 5.890787 -0.639416 39 1 0 1.321097 6.721999 -0.432128 40 1 0 3.838037 6.384623 -2.796918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521606 0.000000 3 O 1.395924 2.419601 0.000000 4 N 5.981225 6.660840 6.714887 0.000000 5 C 4.825260 5.520196 5.691553 1.340438 0.000000 6 C 3.588530 4.359660 4.356982 2.397709 1.403843 7 N 3.618482 4.387915 4.005135 3.053224 2.552975 8 C 2.535527 3.359028 2.769917 4.240645 3.490679 9 N 1.447524 2.458395 2.266901 4.573843 3.488799 10 C 2.506680 3.323964 3.533712 3.605880 2.357916 11 N 3.044032 3.687564 4.258358 4.130331 2.790305 12 C 4.327156 4.912951 5.498787 3.514383 2.284737 13 N 5.101583 5.728410 6.149901 2.309367 1.328189 14 H 1.082240 2.147279 2.049855 6.197898 4.948200 15 H 2.155199 1.086828 2.715223 7.705226 6.530750 16 H 2.151634 1.083192 3.345095 6.359327 5.179850 17 C 7.281490 7.910272 8.090240 1.449254 2.463230 18 H 6.054352 6.735061 6.629240 0.994875 1.993465 19 H 2.820604 3.530825 2.567601 5.144141 4.512949 20 H 5.036662 5.524716 6.256090 4.341554 3.230969 21 H 2.152683 1.084311 2.672414 6.709926 5.709382 22 H 1.932514 2.554743 0.947352 7.624254 6.561785 23 C 8.399408 9.055272 9.061171 2.431833 3.718733 24 C 9.785204 10.413192 10.508043 3.815520 4.997142 25 C 10.265961 10.700805 11.116869 4.453740 5.514617 26 C 10.825665 11.214823 11.778627 5.238768 6.109600 27 P 11.757317 11.944490 12.803609 6.526229 7.270709 28 H 7.499277 7.941646 8.437621 2.088174 2.804990 29 H 7.462392 8.206313 8.283298 2.074734 2.731643 30 H 8.380272 9.184936 8.900905 2.646036 3.908761 31 H 8.435160 8.971219 9.065472 2.672432 3.980215 32 H 9.936000 10.652064 10.676481 4.104663 5.144644 33 H 10.532646 11.193685 11.162490 4.566891 5.827680 34 H 10.331327 10.659047 11.163974 4.642278 5.734266 35 H 10.945588 11.426145 11.905125 5.444859 6.224936 36 O 13.197374 13.396795 14.239332 7.881458 8.665776 37 O 11.185626 11.288552 12.337620 6.511078 6.978081 38 O 11.509683 11.569635 12.520082 6.418959 7.211842 39 H 12.372018 12.391269 13.369246 7.291360 8.117236 40 H 11.922900 11.966291 13.111087 7.431277 7.841620 6 7 8 9 10 6 C 0.000000 7 N 1.380293 0.000000 8 C 2.101665 1.282331 0.000000 9 N 2.176681 2.225446 1.373283 0.000000 10 C 1.373370 2.266921 2.183030 1.363569 0.000000 11 N 2.414882 3.553260 3.488283 2.424896 1.331850 12 C 2.632522 3.989157 4.307240 3.509275 2.186499 13 N 2.346788 3.688168 4.386963 3.985567 2.642433 14 H 3.891856 4.223450 3.309507 2.035078 2.620450 15 H 5.384598 5.413018 4.317612 3.393835 4.269092 16 H 4.216206 4.522387 3.730111 2.715358 3.141524 17 C 3.752605 4.501444 5.678557 5.915629 4.819807 18 H 2.541130 2.708997 3.983430 4.608952 3.893502 19 H 3.146031 2.091553 1.068827 2.128444 3.197769 20 H 3.707330 5.063647 5.331856 4.422463 3.167662 21 H 4.484708 4.232222 3.194340 2.728715 3.724048 22 H 5.248160 4.935516 3.686800 3.107274 4.325875 23 C 4.811112 5.223636 6.488108 6.977197 6.034465 24 C 6.211204 6.729846 7.982440 8.387603 7.353222 25 C 6.764795 7.365442 8.584858 8.909064 7.827256 26 C 7.440157 8.212189 9.377134 9.535986 8.355648 27 P 8.546372 9.335179 10.440154 10.537670 9.365909 28 H 4.107087 4.953534 6.066380 6.192815 5.043039 29 H 4.078935 4.984749 6.082566 6.160218 4.976158 30 H 4.850769 5.116445 6.372680 6.952218 6.106179 31 H 4.894539 5.103133 6.375625 7.002256 6.182757 32 H 6.427667 7.080195 8.293055 8.577572 7.469294 33 H 6.946335 7.303676 8.578394 9.109077 8.159109 34 H 6.868677 7.335053 8.550658 8.969203 7.977287 35 H 7.607833 8.479260 9.619752 9.686271 8.447208 36 O 9.962487 10.742116 11.866488 11.973962 10.789697 37 O 8.243089 9.194537 10.185951 10.083362 8.856776 38 O 8.344978 8.966812 10.060276 10.280462 9.230782 39 H 9.220988 9.785901 10.881697 11.143334 10.124970 40 H 9.090780 10.068144 11.025903 10.870344 9.638574 11 12 13 14 15 11 N 0.000000 12 C 1.311755 0.000000 13 N 2.381415 1.328926 0.000000 14 H 2.707932 4.003678 4.971777 0.000000 15 H 4.465521 5.719821 6.649061 2.493340 0.000000 16 H 3.225763 4.336835 5.209767 2.472433 1.756499 17 C 5.064483 4.141085 2.812314 7.397365 8.939798 18 H 4.675051 4.276629 3.185261 6.419133 7.799183 19 H 4.461781 5.355388 5.452498 3.742585 4.362102 20 H 2.029449 1.075285 2.033269 4.544938 6.213449 21 H 4.349671 5.493082 6.118232 3.045666 1.764104 22 H 4.889647 6.174118 6.933857 2.365282 2.449594 23 C 6.456105 5.620361 4.296443 8.616078 10.112062 24 C 7.603914 6.610523 5.293680 9.927061 11.458696 25 C 7.969883 6.917723 5.653171 10.419863 11.742492 26 C 8.293808 7.132285 5.965077 10.877402 12.218372 27 P 9.221882 8.074762 7.032666 11.828274 12.920628 28 H 5.141358 4.138088 2.880253 7.611343 8.963425 29 H 5.022373 3.976028 2.710110 7.428359 9.187031 30 H 6.629078 5.894305 4.615190 8.596479 10.227917 31 H 6.742703 6.027089 4.737788 8.778111 10.049997 32 H 7.584501 6.512965 5.244099 9.964695 11.664996 33 H 8.512348 7.578543 6.254056 10.727164 12.251577 34 H 8.227301 7.269966 6.019134 10.586020 11.716324 35 H 8.274008 7.048112 5.927544 10.897695 12.401213 36 O 10.617873 9.440181 8.404053 13.246376 14.367613 37 O 8.516325 7.345024 6.489105 11.163971 12.201013 38 O 9.248417 8.236936 7.185122 11.718239 12.567061 39 H 10.168005 9.174020 8.125309 12.609989 13.387832 40 H 9.227106 8.056689 7.283355 11.872115 12.846466 16 17 18 19 20 16 H 0.000000 17 C 7.492877 0.000000 18 H 6.555361 2.122027 0.000000 19 H 4.139994 6.592277 4.749178 0.000000 20 H 4.845346 4.701707 5.188946 6.363915 0.000000 21 H 1.766646 8.007153 6.642188 3.145077 6.209771 22 H 3.555075 8.984422 7.561539 3.407413 6.842257 23 C 8.724090 1.525403 2.525001 7.270006 6.217355 24 C 10.001612 2.555733 4.045280 8.790766 7.021670 25 C 10.168456 3.143777 4.763919 9.421871 7.224264 26 C 10.587028 3.848192 5.726570 10.279785 7.244953 27 P 11.215403 5.251800 7.007416 11.336947 8.087558 28 H 7.397513 1.084521 2.783814 7.006953 4.574180 29 H 7.780075 1.083362 2.872009 7.039806 4.378912 30 H 8.967885 2.141182 2.547454 7.088887 6.553979 31 H 8.660466 2.151516 2.459552 7.073151 6.708088 32 H 10.227470 2.776491 4.498958 9.151295 6.810387 33 H 10.843279 3.470114 4.604204 9.308608 8.040123 34 H 10.136086 3.538160 4.794159 9.324938 7.658313 35 H 10.796657 4.005280 6.039112 10.562438 7.055336 36 O 12.658864 6.553864 8.341062 12.758683 9.395811 37 O 10.469034 5.336423 7.151248 11.139511 7.191685 38 O 10.867140 5.348070 6.731902 10.875209 8.399300 39 H 11.689841 6.235118 7.544900 11.663837 9.337325 40 H 11.104841 6.272031 8.084486 11.984077 7.818403 21 22 23 24 25 21 H 0.000000 22 H 2.869804 0.000000 23 C 9.029611 9.987583 0.000000 24 C 10.431038 11.424875 1.535248 0.000000 25 C 10.697670 12.006727 2.540239 1.504015 0.000000 26 C 11.301891 12.636896 3.624958 2.509832 1.323049 27 P 12.000747 13.622232 5.154524 4.176756 2.748286 28 H 8.036606 9.296892 2.163200 2.813582 2.840956 29 H 8.432153 9.157089 2.153259 2.789005 3.513904 30 H 9.162353 9.840233 1.086389 2.144919 3.452274 31 H 8.820135 9.991700 1.088437 2.156593 2.747082 32 H 10.773586 11.579971 2.163519 1.085369 2.135595 33 H 11.150037 12.094852 2.141465 1.087740 2.110162 34 H 10.554350 12.051498 2.840261 2.199131 1.077444 35 H 11.605829 12.753777 3.930063 2.756809 2.091339 36 O 13.458982 15.061928 6.306932 5.121274 3.789184 37 O 11.443339 13.097998 5.682810 4.962880 3.677545 38 O 11.490655 13.336778 5.143281 4.454392 2.964964 39 H 12.271340 14.184612 5.911459 5.150279 3.678750 40 H 12.140914 13.846100 6.628497 5.858929 4.554846 26 27 28 29 30 26 C 0.000000 27 P 1.777937 0.000000 28 H 3.346170 4.497341 0.000000 29 H 3.963853 5.475436 1.741380 0.000000 30 H 4.518364 6.133731 3.048312 2.490333 0.000000 31 H 3.977478 5.270209 2.511557 3.049071 1.745769 32 H 2.637569 4.414022 3.115861 2.570079 2.510064 33 H 3.157747 4.706818 3.819053 3.735464 2.394886 34 H 2.072890 2.894236 3.142273 4.160728 3.791420 35 H 1.077590 2.437137 3.632339 3.822651 4.684798 36 O 2.784923 1.458640 5.879938 6.693589 7.207817 37 O 2.627807 1.593081 4.427358 5.445745 6.691261 38 O 2.670753 1.597481 4.538188 5.863791 6.176585 39 H 3.393737 2.130655 5.458937 6.766352 6.911653 40 H 3.443581 2.140629 5.354191 6.343572 7.630836 31 32 33 34 35 31 H 0.000000 32 H 3.055600 0.000000 33 H 2.495031 1.744911 0.000000 34 H 2.611899 3.076009 2.542189 0.000000 35 H 4.524246 2.433938 3.446893 3.039909 0.000000 36 O 6.447851 5.257231 5.448422 3.954387 3.168303 37 O 5.891162 5.042239 5.726615 3.927566 2.922912 38 O 4.924529 5.028643 4.885402 2.506490 3.641530 39 H 5.624576 5.749033 5.434906 3.139094 4.335131 40 H 6.829593 5.897179 6.580931 4.773510 3.646379 36 37 38 39 40 36 O 0.000000 37 O 2.544647 0.000000 38 O 2.536783 2.536541 0.000000 39 H 2.529811 3.169670 0.950991 0.000000 40 H 2.591495 0.951297 3.053782 3.470020 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.037558 -0.750904 0.120803 2 6 0 -6.153130 -1.830086 1.187243 3 8 0 -7.040124 0.212864 0.241695 4 7 0 -0.424630 1.299102 -0.139132 5 6 0 -1.396594 0.434360 -0.462063 6 6 0 -2.703004 0.572194 0.032983 7 7 0 -3.296864 1.486650 0.879332 8 6 0 -4.514660 1.093567 0.961997 9 7 0 -4.786356 -0.029861 0.220379 10 6 0 -3.611091 -0.371352 -0.380835 11 7 0 -3.368839 -1.399577 -1.191941 12 6 0 -2.117334 -1.420632 -1.584362 13 7 0 -1.133455 -0.582672 -1.274769 14 1 0 -6.049416 -1.201174 -0.863249 15 1 0 -7.090042 -2.369922 1.077851 16 1 0 -5.341976 -2.541377 1.090288 17 6 0 0.952118 1.168428 -0.572524 18 1 0 -0.666369 2.016141 0.506773 19 1 0 -5.283678 1.575118 1.526896 20 1 0 -1.841972 -2.222892 -2.245265 21 1 0 -6.121434 -1.386031 2.175949 22 1 0 -7.888365 -0.208980 0.245073 23 6 0 1.746392 2.394751 -0.134217 24 6 0 3.212360 2.361241 -0.588973 25 6 0 4.023310 1.290614 0.087915 26 6 0 4.711958 0.349342 -0.536770 27 15 0 5.718056 -0.863836 0.286044 28 1 0 1.387463 0.261785 -0.166744 29 1 0 0.977787 1.074266 -1.651481 30 1 0 1.276905 3.284641 -0.543996 31 1 0 1.706371 2.488992 0.949394 32 1 0 3.266176 2.244032 -1.666652 33 1 0 3.663931 3.322480 -0.353848 34 1 0 4.030664 1.317158 1.165007 35 1 0 4.719402 0.292292 -1.612823 36 8 0 7.159420 -0.835922 0.063957 37 8 0 5.045588 -2.232115 -0.176024 38 8 0 5.344197 -0.710837 1.831608 39 1 0 6.128280 -0.683875 2.369076 40 1 0 5.677182 -2.941657 -0.227068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6586462 0.0738850 0.0704848 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.4904177319 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001908 -0.000211 0.000215 Ang= -0.22 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40023253 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026421 -0.000011698 0.000002332 2 6 0.000045534 0.000044003 -0.000033434 3 8 0.000027854 -0.000024162 -0.000027317 4 7 -0.000179081 -0.000135127 -0.000201137 5 6 0.000256628 0.000085672 -0.000126212 6 6 0.000005611 -0.000052665 0.000006052 7 7 -0.000023480 0.000036385 0.000002896 8 6 0.000007406 -0.000103458 -0.000096595 9 7 -0.000042257 0.000053884 0.000105328 10 6 -0.000027008 0.000063689 0.000072265 11 7 0.000001739 0.000076286 -0.000041593 12 6 -0.000028193 -0.000133586 -0.000005835 13 7 -0.000072073 -0.000031303 0.000110843 14 1 -0.000024231 -0.000068000 -0.000007670 15 1 0.000001504 -0.000001178 -0.000006804 16 1 -0.000001090 -0.000012220 0.000004313 17 6 0.000057167 0.000027633 0.000045553 18 1 0.000050718 0.000102313 0.000115800 19 1 -0.000002405 0.000016902 0.000000794 20 1 -0.000012405 0.000036982 0.000026729 21 1 -0.000007023 -0.000009277 -0.000012158 22 1 -0.000020738 0.000032794 0.000037381 23 6 -0.000045751 -0.000029816 -0.000013963 24 6 0.000001415 0.000005204 0.000016728 25 6 0.000058139 0.000011235 0.000049944 26 6 -0.000257059 -0.000456157 -0.000201206 27 15 0.000221628 0.000408166 0.000304947 28 1 -0.000029454 0.000017178 0.000019814 29 1 0.000012969 -0.000000748 0.000026176 30 1 0.000005411 0.000007330 0.000008439 31 1 0.000008407 0.000000077 -0.000008514 32 1 0.000024775 -0.000000302 0.000002955 33 1 0.000004346 0.000011977 -0.000018994 34 1 -0.000007715 -0.000017993 0.000002986 35 1 -0.000035839 0.000047673 -0.000002354 36 8 0.000004727 -0.000005569 -0.000025225 37 8 0.000068480 0.000029832 0.000072860 38 8 -0.000024852 0.000012198 -0.000130265 39 1 -0.000017760 -0.000016173 -0.000006423 40 1 -0.000032465 -0.000017979 -0.000069434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456157 RMS 0.000091461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478912 RMS 0.000044300 Search for a local minimum. Step number 29 out of a maximum of 216 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 25 26 27 28 29 DE= -3.95D-06 DEPred=-3.59D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.6124D+00 4.2633D-01 Trust test= 1.10D+00 RLast= 1.42D-01 DXMaxT set to 2.15D+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 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00101 0.00212 0.00255 0.00273 Eigenvalues --- 0.00302 0.00371 0.00626 0.01344 0.01472 Eigenvalues --- 0.01709 0.01853 0.01978 0.02054 0.02129 Eigenvalues --- 0.02220 0.02411 0.02549 0.02735 0.02979 Eigenvalues --- 0.03106 0.03206 0.03432 0.03543 0.04034 Eigenvalues --- 0.04560 0.04745 0.05145 0.05387 0.05467 Eigenvalues --- 0.05591 0.05633 0.05672 0.06448 0.07912 Eigenvalues --- 0.08365 0.08587 0.09237 0.09573 0.10615 Eigenvalues --- 0.12230 0.12558 0.12906 0.13048 0.14672 Eigenvalues --- 0.15144 0.15769 0.15944 0.15962 0.15995 Eigenvalues --- 0.16004 0.16010 0.16080 0.16249 0.16307 Eigenvalues --- 0.16669 0.18827 0.19653 0.20635 0.21112 Eigenvalues --- 0.21788 0.21881 0.22013 0.22094 0.22206 Eigenvalues --- 0.22712 0.23674 0.24114 0.24979 0.24992 Eigenvalues --- 0.25592 0.26332 0.28120 0.28226 0.28449 Eigenvalues --- 0.28993 0.32499 0.33667 0.33712 0.33730 Eigenvalues --- 0.33762 0.33787 0.33820 0.33842 0.33862 Eigenvalues --- 0.33893 0.34126 0.35234 0.38251 0.38465 Eigenvalues --- 0.38489 0.38507 0.40046 0.41006 0.41194 Eigenvalues --- 0.41677 0.43177 0.44263 0.45055 0.47845 Eigenvalues --- 0.48777 0.49175 0.49652 0.49867 0.51382 Eigenvalues --- 0.53316 0.58131 0.59600 0.60228 0.62986 Eigenvalues --- 0.65766 0.68424 0.70044 0.73029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.12067274D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95478 -2.00000 0.48146 0.52795 -0.11470 RFO-DIIS coefs: 0.15051 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01731902 RMS(Int)= 0.00008091 Iteration 2 RMS(Cart)= 0.00019714 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87542 0.00000 0.00001 0.00004 0.00005 2.87547 R2 2.63791 -0.00001 -0.00002 0.00007 0.00005 2.63796 R3 2.73542 0.00006 0.00004 -0.00017 -0.00013 2.73529 R4 2.04514 0.00001 -0.00000 -0.00002 -0.00003 2.04511 R5 2.05381 0.00000 0.00004 -0.00004 -0.00000 2.05380 R6 2.04694 -0.00001 0.00003 -0.00000 0.00003 2.04696 R7 2.04905 -0.00001 0.00003 -0.00001 0.00002 2.04907 R8 1.79024 -0.00002 0.00008 -0.00003 0.00005 1.79029 R9 2.53306 0.00010 0.00019 0.00044 0.00063 2.53369 R10 2.73869 -0.00003 0.00001 0.00006 0.00007 2.73876 R11 1.88004 0.00002 0.00004 0.00011 0.00015 1.88019 R12 2.65288 0.00003 0.00013 -0.00011 0.00002 2.65290 R13 2.50991 -0.00017 -0.00032 0.00016 -0.00016 2.50975 R14 2.60838 -0.00001 -0.00004 0.00008 0.00003 2.60841 R15 2.59529 -0.00004 -0.00009 0.00012 0.00003 2.59532 R16 2.42325 0.00003 0.00012 -0.00008 0.00003 2.42329 R17 2.59513 -0.00002 -0.00014 0.00005 -0.00009 2.59504 R18 2.01979 -0.00001 0.00002 0.00005 0.00006 2.01986 R19 2.57677 0.00001 0.00007 0.00005 0.00012 2.57689 R20 2.51683 0.00002 0.00007 -0.00014 -0.00006 2.51677 R21 2.47886 -0.00006 -0.00020 0.00012 -0.00008 2.47878 R22 2.51131 -0.00003 0.00022 -0.00012 0.00009 2.51140 R23 2.03199 -0.00002 -0.00003 0.00001 -0.00003 2.03197 R24 2.88259 0.00002 -0.00004 0.00007 0.00003 2.88263 R25 2.04945 0.00000 0.00028 0.00017 0.00045 2.04990 R26 2.04726 -0.00002 -0.00020 -0.00030 -0.00050 2.04676 R27 2.90120 0.00001 0.00002 0.00005 0.00007 2.90127 R28 2.05298 -0.00001 -0.00005 -0.00010 -0.00015 2.05283 R29 2.05685 -0.00001 0.00014 0.00002 0.00016 2.05701 R30 2.84218 -0.00001 0.00002 -0.00003 -0.00000 2.84217 R31 2.05105 0.00000 0.00003 -0.00002 0.00002 2.05107 R32 2.05553 -0.00001 0.00001 0.00001 0.00002 2.05555 R33 2.50020 0.00000 -0.00001 0.00003 0.00003 2.50023 R34 2.03607 -0.00000 -0.00001 0.00002 0.00001 2.03608 R35 3.35981 0.00048 -0.00044 -0.00004 -0.00049 3.35933 R36 2.03635 -0.00002 0.00003 -0.00001 0.00002 2.03637 R37 2.75643 0.00001 0.00003 -0.00002 0.00001 2.75644 R38 3.01049 0.00003 0.00022 -0.00013 0.00009 3.01057 R39 3.01880 -0.00013 0.00033 0.00004 0.00037 3.01917 R40 1.79769 -0.00000 0.00005 -0.00001 0.00004 1.79773 R41 1.79711 -0.00001 0.00003 -0.00000 0.00003 1.79714 A1 1.95457 0.00002 -0.00007 -0.00006 -0.00013 1.95444 A2 1.95059 -0.00001 0.00004 0.00002 0.00005 1.95064 A3 1.91916 -0.00001 0.00006 0.00008 0.00014 1.91930 A4 1.84516 -0.00000 -0.00001 0.00008 0.00006 1.84522 A5 1.93706 -0.00001 0.00011 0.00003 0.00014 1.93720 A6 1.85383 0.00002 -0.00013 -0.00014 -0.00027 1.85355 A7 1.92540 -0.00000 0.00002 -0.00013 -0.00011 1.92529 A8 1.92423 0.00001 0.00006 0.00011 0.00016 1.92439 A9 1.92452 -0.00002 0.00009 0.00011 0.00019 1.92472 A10 1.88639 -0.00000 -0.00004 0.00001 -0.00003 1.88636 A11 1.89694 0.00001 -0.00011 -0.00007 -0.00018 1.89676 A12 1.90567 0.00001 -0.00002 -0.00003 -0.00005 1.90562 A13 1.91341 0.00000 -0.00001 0.00005 0.00003 1.91344 A14 2.16352 0.00003 -0.00034 0.00024 -0.00008 2.16344 A15 2.03217 -0.00002 -0.00052 -0.00057 -0.00107 2.03110 A16 2.08284 -0.00001 -0.00070 -0.00076 -0.00144 2.08141 A17 2.12526 -0.00006 -0.00019 -0.00015 -0.00034 2.12492 A18 2.09179 0.00004 0.00016 0.00030 0.00047 2.09225 A19 2.06613 0.00002 0.00002 -0.00015 -0.00013 2.06600 A20 2.32082 0.00001 -0.00008 -0.00002 -0.00010 2.32071 A21 2.02819 -0.00001 -0.00003 0.00017 0.00014 2.02833 A22 1.93418 0.00000 0.00011 -0.00015 -0.00004 1.93414 A23 1.81835 -0.00001 -0.00013 0.00016 0.00003 1.81838 A24 1.98651 0.00001 0.00008 -0.00008 0.00000 1.98651 A25 2.18861 -0.00001 -0.00021 0.00010 -0.00011 2.18849 A26 2.10789 0.00000 0.00013 -0.00003 0.00010 2.10799 A27 2.23401 0.00005 -0.00023 -0.00027 -0.00051 2.23350 A28 2.20177 -0.00003 0.00012 0.00018 0.00030 2.20206 A29 1.84674 -0.00002 -0.00003 0.00004 0.00001 1.84675 A30 1.83899 0.00002 -0.00004 0.00002 -0.00001 1.83898 A31 2.20637 -0.00003 -0.00006 -0.00007 -0.00013 2.20624 A32 2.23780 0.00001 0.00009 0.00005 0.00014 2.23794 A33 1.94778 -0.00001 0.00012 -0.00005 0.00007 1.94785 A34 2.24790 0.00003 -0.00014 0.00009 -0.00005 2.24785 A35 2.02658 0.00001 0.00008 -0.00009 -0.00001 2.02657 A36 2.00870 -0.00004 0.00006 -0.00000 0.00006 2.00876 A37 2.06998 -0.00000 0.00008 0.00001 0.00009 2.07007 A38 1.91371 0.00002 0.00002 0.00017 0.00019 1.91390 A39 1.92285 0.00000 0.00070 0.00065 0.00135 1.92420 A40 1.90517 -0.00001 -0.00086 -0.00101 -0.00187 1.90330 A41 1.93430 -0.00000 -0.00007 0.00005 -0.00002 1.93428 A42 1.92166 -0.00002 0.00024 -0.00003 0.00021 1.92187 A43 1.86551 0.00001 -0.00005 0.00015 0.00010 1.86560 A44 1.97636 -0.00001 0.00004 0.00006 0.00010 1.97647 A45 1.90193 -0.00001 -0.00016 -0.00018 -0.00034 1.90160 A46 1.91402 0.00001 0.00022 0.00011 0.00032 1.91435 A47 1.89526 0.00001 0.00024 0.00023 0.00048 1.89574 A48 1.90911 -0.00000 -0.00020 -0.00018 -0.00039 1.90872 A49 1.86367 -0.00000 -0.00015 -0.00004 -0.00020 1.86347 A50 1.97914 0.00000 -0.00006 0.00005 -0.00001 1.97913 A51 1.92177 -0.00001 0.00010 -0.00007 0.00002 1.92179 A52 1.88925 0.00001 -0.00001 0.00002 0.00001 1.88926 A53 1.92118 0.00000 0.00003 -0.00006 -0.00003 1.92115 A54 1.88382 -0.00002 0.00002 0.00003 0.00005 1.88387 A55 1.86447 0.00000 -0.00008 0.00003 -0.00005 1.86442 A56 2.18290 0.00000 -0.00003 0.00010 0.00007 2.18297 A57 2.02200 -0.00002 0.00016 -0.00011 0.00005 2.02205 A58 2.07828 0.00002 -0.00012 0.00001 -0.00012 2.07816 A59 2.16697 -0.00004 0.00017 -0.00007 0.00010 2.16707 A60 2.10917 0.00005 -0.00006 -0.00002 -0.00008 2.10910 A61 2.00655 -0.00000 -0.00009 0.00008 -0.00001 2.00654 A62 2.06651 -0.00006 -0.00001 0.00005 0.00004 2.06655 A63 1.78540 0.00005 -0.00038 -0.00004 -0.00042 1.78498 A64 1.82344 0.00001 0.00029 0.00024 0.00053 1.82397 A65 1.97077 -0.00002 0.00041 0.00015 0.00056 1.97133 A66 1.95706 -0.00000 -0.00005 -0.00023 -0.00027 1.95679 A67 1.83806 0.00004 -0.00034 -0.00017 -0.00051 1.83755 A68 1.95619 -0.00003 0.00017 0.00013 0.00030 1.95649 A69 1.93538 -0.00001 0.00019 -0.00036 -0.00016 1.93521 D1 1.09604 -0.00000 -0.00012 0.00008 -0.00004 1.09600 D2 -3.10498 -0.00000 -0.00013 0.00008 -0.00004 -3.10502 D3 -0.99941 -0.00000 -0.00005 0.00018 0.00013 -0.99928 D4 -3.12048 -0.00000 -0.00016 0.00014 -0.00002 -3.12050 D5 -1.03832 -0.00000 -0.00016 0.00015 -0.00001 -1.03833 D6 1.06725 -0.00000 -0.00009 0.00025 0.00016 1.06741 D7 -1.06619 0.00001 -0.00026 0.00003 -0.00023 -1.06642 D8 1.01598 0.00001 -0.00026 0.00003 -0.00023 1.01575 D9 3.12155 0.00001 -0.00019 0.00013 -0.00006 3.12149 D10 -0.94424 0.00003 -0.00023 -0.00054 -0.00077 -0.94501 D11 -3.07245 0.00003 -0.00022 -0.00058 -0.00080 -3.07325 D12 1.20794 0.00002 -0.00012 -0.00047 -0.00058 1.20736 D13 -1.55508 -0.00007 0.00608 0.00423 0.01031 -1.54477 D14 1.54167 -0.00005 0.00143 0.00252 0.00395 1.54562 D15 0.57569 -0.00005 0.00600 0.00422 0.01022 0.58591 D16 -2.61074 -0.00004 0.00136 0.00250 0.00386 -2.60688 D17 2.63501 -0.00006 0.00606 0.00422 0.01028 2.64529 D18 -0.55143 -0.00005 0.00141 0.00251 0.00392 -0.54751 D19 3.09039 -0.00003 -0.00614 -0.00594 -0.01208 3.07831 D20 -0.05535 -0.00004 -0.00690 -0.00601 -0.01291 -0.06826 D21 0.05333 0.00003 0.00741 0.00630 0.01371 0.06703 D22 -3.09241 0.00002 0.00664 0.00623 0.01287 -3.07954 D23 3.04634 -0.00001 -0.00619 -0.00711 -0.01331 3.03303 D24 -1.10349 -0.00000 -0.00580 -0.00651 -0.01232 -1.11581 D25 0.93991 0.00000 -0.00597 -0.00655 -0.01252 0.92739 D26 -0.20264 -0.00008 -0.02009 -0.01967 -0.03976 -0.24240 D27 1.93072 -0.00007 -0.01970 -0.01907 -0.03877 1.89194 D28 -2.30907 -0.00006 -0.01987 -0.01911 -0.03898 -2.34805 D29 -0.00986 -0.00001 -0.00136 -0.00091 -0.00228 -0.01213 D30 3.13186 -0.00000 -0.00117 -0.00046 -0.00163 3.13023 D31 3.13582 0.00000 -0.00061 -0.00085 -0.00146 3.13437 D32 -0.00565 0.00001 -0.00042 -0.00039 -0.00081 -0.00646 D33 -3.13511 0.00002 0.00113 0.00076 0.00189 -3.13323 D34 0.00247 0.00001 0.00039 0.00069 0.00108 0.00355 D35 -3.14056 -0.00000 0.00005 0.00020 0.00026 -3.14030 D36 0.00091 -0.00001 -0.00013 -0.00023 -0.00036 0.00055 D37 -3.13996 -0.00000 0.00005 0.00037 0.00041 -3.13954 D38 0.00869 -0.00001 0.00026 -0.00014 0.00012 0.00881 D39 0.00173 0.00000 0.00019 0.00073 0.00092 0.00265 D40 -3.13281 -0.00000 0.00041 0.00022 0.00063 -3.13218 D41 -0.00333 0.00001 0.00001 -0.00037 -0.00036 -0.00369 D42 -3.12440 -0.00000 -0.00001 0.00038 0.00037 -3.12403 D43 3.10847 0.00000 -0.00378 -0.00060 -0.00439 3.10408 D44 0.00451 -0.00001 0.00011 0.00083 0.00094 0.00545 D45 -0.05260 0.00001 -0.00377 -0.00132 -0.00508 -0.05768 D46 3.12662 0.00000 0.00013 0.00012 0.00024 3.12686 D47 -3.10839 -0.00001 0.00364 0.00052 0.00415 -3.10423 D48 0.02598 -0.00001 0.00341 0.00104 0.00445 0.03043 D49 -0.00352 0.00000 -0.00018 -0.00089 -0.00107 -0.00459 D50 3.13085 0.00001 -0.00040 -0.00037 -0.00077 3.13008 D51 -0.00736 -0.00001 -0.00006 0.00032 0.00026 -0.00710 D52 -3.14029 -0.00001 0.00021 -0.00030 -0.00010 -3.14039 D53 0.00359 0.00002 0.00002 0.00002 0.00004 0.00363 D54 -3.13995 -0.00004 -0.00028 -0.00017 -0.00045 -3.14039 D55 -0.00152 -0.00002 -0.00020 -0.00053 -0.00073 -0.00225 D56 -3.14118 0.00004 0.00010 -0.00035 -0.00025 -3.14143 D57 -3.11161 -0.00000 0.00090 -0.00032 0.00058 -3.11103 D58 -1.00039 0.00000 0.00112 -0.00011 0.00102 -0.99937 D59 1.03389 0.00000 0.00097 -0.00020 0.00077 1.03466 D60 1.04507 -0.00001 0.00005 -0.00128 -0.00124 1.04383 D61 -3.12690 -0.00001 0.00027 -0.00107 -0.00080 -3.12770 D62 -1.09262 -0.00001 0.00012 -0.00117 -0.00105 -1.09367 D63 -1.01520 -0.00001 0.00000 -0.00148 -0.00148 -1.01668 D64 1.09602 -0.00001 0.00023 -0.00127 -0.00104 1.09498 D65 3.13029 -0.00001 0.00007 -0.00136 -0.00129 3.12901 D66 -1.18304 -0.00001 0.00044 -0.00057 -0.00013 -1.18318 D67 0.97816 -0.00001 0.00051 -0.00067 -0.00016 0.97800 D68 3.01046 -0.00001 0.00046 -0.00066 -0.00020 3.01025 D69 2.98516 -0.00001 0.00044 -0.00055 -0.00011 2.98505 D70 -1.13682 -0.00001 0.00051 -0.00065 -0.00013 -1.13695 D71 0.89547 0.00000 0.00046 -0.00064 -0.00018 0.89529 D72 0.95737 -0.00001 0.00060 -0.00053 0.00007 0.95745 D73 3.11858 -0.00001 0.00067 -0.00063 0.00005 3.11863 D74 -1.13231 -0.00000 0.00062 -0.00062 0.00000 -1.13231 D75 2.17097 0.00001 -0.00131 -0.00012 -0.00143 2.16953 D76 -0.97530 0.00001 -0.00101 -0.00044 -0.00146 -0.97675 D77 0.00944 0.00001 -0.00142 -0.00002 -0.00143 0.00800 D78 -3.13682 0.00001 -0.00112 -0.00034 -0.00146 -3.13829 D79 -2.01944 0.00002 -0.00134 -0.00004 -0.00139 -2.02083 D80 1.11748 0.00001 -0.00105 -0.00036 -0.00141 1.11607 D81 3.09467 0.00002 0.00063 -0.00024 0.00039 3.09506 D82 -0.01178 0.00000 -0.00005 -0.00001 -0.00006 -0.01184 D83 -0.04211 0.00002 0.00032 0.00010 0.00042 -0.04170 D84 3.13462 0.00001 -0.00035 0.00032 -0.00004 3.13458 D85 -2.00398 -0.00004 -0.00087 0.00086 -0.00001 -2.00399 D86 2.10077 -0.00001 -0.00109 0.00067 -0.00043 2.10034 D87 0.18792 -0.00007 -0.00068 0.00079 0.00011 0.18802 D88 1.10434 -0.00002 -0.00023 0.00064 0.00042 1.10476 D89 -1.07410 -0.00000 -0.00045 0.00046 0.00000 -1.07410 D90 -2.98696 -0.00006 -0.00004 0.00058 0.00053 -2.98642 D91 2.60849 -0.00007 0.00303 0.00204 0.00507 2.61356 D92 0.36808 -0.00002 0.00306 0.00192 0.00497 0.37305 D93 -1.77295 -0.00003 0.00310 0.00222 0.00532 -1.76763 D94 -2.32537 0.00006 0.00241 0.00278 0.00518 -2.32019 D95 -0.06616 -0.00001 0.00259 0.00286 0.00545 -0.06071 D96 2.08365 -0.00001 0.00284 0.00279 0.00564 2.08929 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000044 0.000300 YES Maximum Displacement 0.084185 0.001800 NO RMS Displacement 0.017302 0.001200 NO Predicted change in Energy=-1.155233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.720974 -4.135583 2.018564 2 6 0 7.627539 -3.379990 2.979077 3 8 0 6.256263 -5.330946 2.569768 4 7 0 2.558916 -0.460402 -0.205596 5 6 0 3.778597 -1.017134 -0.195596 6 6 0 4.146830 -1.972184 0.765182 7 7 0 3.481128 -2.535260 1.835249 8 6 0 4.334254 -3.345740 2.344875 9 7 0 5.537822 -3.371739 1.684177 10 6 0 5.419389 -2.478081 0.661026 11 7 0 6.330665 -2.144020 -0.250958 12 6 0 5.869526 -1.245367 -1.087837 13 7 0 4.671571 -0.670641 -1.115594 14 1 0 7.238675 -4.314469 1.085184 15 1 0 8.517165 -3.964948 3.197212 16 1 0 7.941842 -2.441671 2.538500 17 6 0 2.152742 0.582758 -1.126072 18 1 0 1.950144 -0.716308 0.538611 19 1 0 4.161018 -3.975553 3.190918 20 1 0 6.547714 -0.923423 -1.857656 21 1 0 7.106683 -3.180262 3.908901 22 1 0 6.990361 -5.851646 2.865569 23 6 0 0.663790 0.866831 -0.955104 24 6 0 0.135326 1.933749 -1.924387 25 6 0 0.678745 3.309506 -1.652274 26 6 0 1.314518 4.063918 -2.533837 27 15 0 1.887570 5.714513 -2.206278 28 1 0 2.738354 1.480333 -0.958386 29 1 0 2.356219 0.258988 -2.139418 30 1 0 0.108432 -0.052927 -1.115393 31 1 0 0.465302 1.179209 0.068569 32 1 0 0.347760 1.645215 -2.948918 33 1 0 -0.947255 1.975901 -1.827211 34 1 0 0.521231 3.688339 -0.655996 35 1 0 1.493248 3.710916 -3.536169 36 8 0 1.287608 6.817439 -2.948734 37 8 0 3.456507 5.582760 -2.449450 38 8 0 1.719446 5.890518 -0.627251 39 1 0 1.298825 6.718225 -0.421349 40 1 0 3.839554 6.395174 -2.762919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521633 0.000000 3 O 1.395950 2.419538 0.000000 4 N 5.981351 6.660111 6.715297 0.000000 5 C 4.825433 5.520506 5.691663 1.340773 0.000000 6 C 3.588520 4.358737 4.357467 2.397783 1.403855 7 N 3.618181 4.383450 4.007087 3.052959 2.552944 8 C 2.535106 3.353970 2.772316 4.240507 3.490723 9 N 1.447453 2.458405 2.266919 4.573948 3.488922 10 C 2.506859 3.326068 3.533057 3.606157 2.358043 11 N 3.044568 3.693594 4.256586 4.130704 2.790338 12 C 4.327590 4.918030 5.497235 3.514919 2.284769 13 N 5.101845 5.731026 6.149113 2.309893 1.328103 14 H 1.082226 2.147393 2.049963 6.198394 4.948227 15 H 2.155141 1.086827 2.715017 7.704653 6.531062 16 H 2.151787 1.083207 3.345155 6.358567 5.180462 17 C 7.281499 7.907530 8.091355 1.449289 2.463504 18 H 6.053307 6.729332 6.630471 0.994955 1.993188 19 H 2.820177 3.523683 2.571570 5.143863 4.512977 20 H 5.037168 5.531250 6.254061 4.342142 3.230981 21 H 2.152855 1.084322 2.672440 6.708868 5.709831 22 H 1.932579 2.554988 0.947379 7.624649 6.561910 23 C 8.399781 9.055776 9.061618 2.432039 3.718629 24 C 9.785418 10.412158 10.509000 3.815756 4.996985 25 C 10.267080 10.699744 11.117183 4.454226 5.518226 26 C 10.825245 11.209739 11.778417 5.238197 6.111968 27 P 11.757358 11.939227 12.802275 6.525566 7.275569 28 H 7.500800 7.939174 8.439021 2.089340 2.810925 29 H 7.460037 8.199267 8.284573 2.073229 2.725820 30 H 8.379467 9.185369 8.901332 2.645494 3.904591 31 H 8.436997 8.975243 9.064951 2.673333 3.983922 32 H 9.935359 10.648427 10.678629 4.104711 5.141939 33 H 10.532899 11.194332 11.163069 4.567105 5.827016 34 H 10.334594 10.661831 11.164392 4.644036 5.741418 35 H 10.943113 11.417483 11.904791 5.443185 6.223883 36 O 13.197129 13.391088 14.238141 7.880863 8.669795 37 O 11.183294 11.278178 12.334511 6.508483 6.981562 38 O 11.512529 11.569507 12.518982 6.420023 7.220949 39 H 12.375703 12.393122 13.368078 7.291575 8.126256 40 H 11.918977 11.952958 13.106484 7.428247 7.844564 6 7 8 9 10 6 C 0.000000 7 N 1.380311 0.000000 8 C 2.101717 1.282349 0.000000 9 N 2.176733 2.225423 1.373234 0.000000 10 C 1.373386 2.266920 2.183048 1.363631 0.000000 11 N 2.414788 3.553194 3.488285 2.425003 1.331816 12 C 2.632418 3.989073 4.307220 3.509352 2.186488 13 N 2.346633 3.688013 4.386888 3.985604 2.642433 14 H 3.892070 4.224611 3.310728 2.034806 2.619548 15 H 5.383838 5.409308 4.313542 3.393768 4.270741 16 H 4.215114 4.516778 3.724181 2.715549 3.144678 17 C 3.752460 4.500675 5.677990 5.915599 4.820108 18 H 2.540470 2.708094 3.982523 4.608153 3.892878 19 H 3.146091 2.091538 1.068861 2.128485 3.197855 20 H 3.707212 5.063548 5.331819 4.422524 3.167623 21 H 4.483654 4.226193 3.187464 2.728990 3.726756 22 H 5.248574 4.937073 3.688576 3.107330 4.325379 23 C 4.811544 5.224719 6.489062 6.977640 6.034570 24 C 6.211461 6.730624 7.983145 8.387902 7.353226 25 C 6.765202 7.360534 8.580924 8.909633 7.830788 26 C 7.439089 8.205625 9.371429 9.535037 8.357923 27 P 8.545123 9.323740 10.430122 10.536600 9.370900 28 H 4.107841 4.947838 6.062129 6.193768 5.047721 29 H 4.076901 4.987106 6.084043 6.158300 4.971625 30 H 4.850646 5.122826 6.377589 6.952005 6.102729 31 H 4.895936 5.100358 6.373815 7.003697 6.186256 32 H 6.427523 7.083970 8.296145 8.577420 7.466907 33 H 6.946768 7.305804 8.580239 9.109518 8.158642 34 H 6.870679 7.328061 8.545328 8.971471 7.984437 35 H 7.605310 8.474581 9.615321 9.683729 8.445989 36 O 9.961215 10.731776 11.857258 11.972783 10.793919 37 O 8.239392 9.179406 10.172222 10.079771 8.860312 38 O 8.345846 8.953278 10.048842 10.281639 9.240276 39 H 9.221833 9.771473 10.869647 11.144941 10.135218 40 H 9.085956 10.051084 11.009982 10.865237 9.641263 11 12 13 14 15 11 N 0.000000 12 C 1.311714 0.000000 13 N 2.381394 1.328976 0.000000 14 H 2.705662 4.001997 4.971009 0.000000 15 H 4.470620 5.724313 6.651417 2.493465 0.000000 16 H 3.235052 4.344647 5.213792 2.472639 1.756494 17 C 5.065193 4.142220 2.813471 7.398595 8.937466 18 H 4.674478 4.276306 3.185066 6.419819 7.794074 19 H 4.461882 5.355433 5.452445 3.744457 4.356165 20 H 2.029395 1.075271 2.033340 4.542788 6.219429 21 H 4.356654 5.499252 6.121562 3.045854 1.763999 22 H 4.888193 6.172803 6.933200 2.365237 2.449643 23 C 6.455580 5.619492 4.295565 8.616134 10.112533 24 C 7.603340 6.609663 5.292873 9.927503 11.457776 25 C 7.978022 6.928901 5.663237 10.423596 11.742062 26 C 8.301311 7.143355 5.974719 10.880732 12.214162 27 P 9.236932 8.096098 7.050563 11.834210 12.916702 28 H 5.151804 4.153364 2.896330 7.616350 8.961849 29 H 5.013677 3.963867 2.696902 7.426503 9.180333 30 H 6.620883 5.883271 4.604759 8.593232 10.227867 31 H 6.748958 6.035021 4.745196 8.780238 10.054017 32 H 7.578420 6.504536 5.236373 9.963761 11.661390 33 H 8.510373 7.575734 6.251543 10.726614 12.252092 34 H 8.241965 7.289184 6.036328 10.592483 11.719854 35 H 8.274871 7.050595 5.929499 10.898332 12.393253 36 O 10.631001 9.458634 8.419201 13.251682 14.363113 37 O 8.532132 7.368851 6.508500 11.169314 12.192365 38 O 9.271394 8.267779 7.211264 11.727578 12.568441 39 H 10.192539 9.206211 8.151855 12.620294 13.391363 40 H 9.243021 8.081124 7.302854 11.876800 12.834927 16 17 18 19 20 16 H 0.000000 17 C 7.489322 0.000000 18 H 6.548044 2.121271 0.000000 19 H 4.131958 6.591493 4.748198 0.000000 20 H 4.855394 4.703146 5.188704 6.363955 0.000000 21 H 1.766637 8.003300 6.634744 3.134475 6.217632 22 H 3.555309 8.985395 7.562422 3.410390 6.840480 23 C 8.724763 1.525420 2.528283 7.271092 6.216122 24 C 10.000167 2.555866 4.047557 8.791609 7.020442 25 C 10.168146 3.143996 4.756428 9.415669 7.239107 26 C 10.581716 3.847453 5.717912 10.271732 7.260657 27 P 11.211175 5.250911 6.992409 11.322352 8.117923 28 H 7.395039 1.084758 2.772635 7.000528 4.593251 29 H 7.770178 1.083097 2.878878 7.042807 4.364187 30 H 8.967683 2.140890 2.562753 7.096109 6.540112 31 H 8.666601 2.151831 2.453299 7.069579 6.717674 32 H 10.221765 2.776606 4.506360 9.155958 6.799132 33 H 10.843912 3.470220 4.608690 9.311062 8.036267 34 H 10.141365 3.539411 4.782236 9.315687 7.683153 35 H 10.786116 4.003607 6.034310 10.557107 7.059897 36 O 12.653841 6.552999 8.328137 12.745215 9.422321 37 O 10.458937 5.333962 7.132734 11.120766 7.227462 38 O 10.870399 5.348728 6.712869 10.857212 8.441320 39 H 11.695900 6.234562 7.524495 11.644635 9.381291 40 H 11.091602 6.269671 8.064933 11.962588 7.855922 21 22 23 24 25 21 H 0.000000 22 H 2.870255 0.000000 23 C 9.030414 9.988042 0.000000 24 C 10.429773 11.425741 1.535284 0.000000 25 C 10.694024 12.007253 2.540262 1.504014 0.000000 26 C 11.293193 12.636740 3.624529 2.509889 1.323064 27 P 11.989644 13.621238 5.153940 4.176601 2.748133 28 H 8.030811 9.298393 2.163379 2.813272 2.840659 29 H 8.424816 9.157785 2.153227 2.789879 3.515236 30 H 9.165112 9.840434 1.086310 2.145245 3.452457 31 H 8.823892 9.991623 1.088524 2.156406 2.746821 32 H 10.770235 11.581681 2.163574 1.085378 2.135580 33 H 11.151454 12.095389 2.141512 1.087751 2.110209 34 H 10.553868 12.052484 2.840897 2.199164 1.077448 35 H 11.594312 12.753161 3.929214 2.756832 2.091317 36 O 13.447782 15.060984 6.306619 5.121276 3.789078 37 O 11.425540 13.095159 5.680874 4.961977 3.676837 38 O 11.483817 13.336445 5.143864 4.455112 2.965696 39 H 12.266309 14.184466 5.909905 5.148210 3.676825 40 H 12.119253 13.841679 6.626934 5.859075 4.554733 26 27 28 29 30 26 C 0.000000 27 P 1.777680 0.000000 28 H 3.344289 4.495481 0.000000 29 H 3.964618 5.476025 1.741421 0.000000 30 H 4.518301 6.133411 3.048282 2.489671 0.000000 31 H 3.976837 5.269417 2.512385 3.049193 1.745647 32 H 2.637620 4.413809 3.115180 2.571152 2.510533 33 H 3.158283 4.707137 3.818921 3.736068 2.395267 34 H 2.072837 2.894069 3.143623 4.162711 3.791902 35 H 1.077601 2.436904 3.629154 3.822491 4.684484 36 O 2.784734 1.458644 5.877998 6.694042 7.207880 37 O 2.627188 1.593127 4.423678 5.445117 6.689565 38 O 2.671237 1.597677 4.538454 5.865685 6.177232 39 H 3.392374 2.130735 5.458587 6.766948 6.909938 40 H 3.444276 2.140885 5.350201 6.343644 7.629785 31 32 33 34 35 31 H 0.000000 32 H 3.055521 0.000000 33 H 2.494798 1.744891 0.000000 34 H 2.612251 3.076026 2.541778 0.000000 35 H 4.523313 2.433954 3.447735 3.039856 0.000000 36 O 6.447476 5.256921 5.449121 3.954144 3.168257 37 O 5.888887 5.041631 5.726232 3.926978 2.922181 38 O 4.924782 5.029340 4.886248 2.507218 3.641928 39 H 5.622765 5.747048 5.432399 3.136866 4.334030 40 H 6.827093 5.898248 6.581722 4.772562 3.648055 36 37 38 39 40 36 O 0.000000 37 O 2.545161 0.000000 38 O 2.536721 2.536239 0.000000 39 H 2.529357 3.171446 0.951008 0.000000 40 H 2.593311 0.951317 3.051330 3.470247 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.037402 -0.749551 0.126570 2 6 0 -6.147670 -1.841190 1.180862 3 8 0 -7.038393 0.213538 0.264965 4 7 0 -0.423391 1.297233 -0.138230 5 6 0 -1.398867 0.439214 -0.469777 6 6 0 -2.701526 0.570060 0.036945 7 7 0 -3.287313 1.468957 0.905332 8 6 0 -4.505387 1.076893 0.989006 9 7 0 -4.785005 -0.030864 0.227125 10 6 0 -3.614571 -0.363533 -0.388426 11 7 0 -3.380091 -1.376531 -1.220644 12 6 0 -2.131343 -1.392837 -1.621835 13 7 0 -1.143447 -0.563083 -1.302855 14 1 0 -6.055337 -1.188009 -0.862695 15 1 0 -7.085782 -2.378761 1.070607 16 1 0 -5.337865 -2.552131 1.070786 17 6 0 0.953181 1.164699 -0.571731 18 1 0 -0.657329 1.995203 0.531133 19 1 0 -5.269290 1.549161 1.568557 20 1 0 -1.862208 -2.183157 -2.299455 21 1 0 -6.109822 -1.409065 2.174638 22 1 0 -7.887041 -0.207551 0.267749 23 6 0 1.748124 2.392374 -0.138393 24 6 0 3.213700 2.357169 -0.594402 25 6 0 4.025205 1.288877 0.085503 26 6 0 4.712003 0.344392 -0.536393 27 15 0 5.718248 -0.866166 0.289541 28 1 0 1.389585 0.259068 -0.164196 29 1 0 0.976404 1.067518 -1.650210 30 1 0 1.277926 3.280709 -0.550515 31 1 0 1.709534 2.490519 0.945010 32 1 0 3.266532 2.236137 -1.671715 33 1 0 3.665543 3.319230 -0.363150 34 1 0 4.034721 1.320015 1.162459 35 1 0 4.717264 0.282686 -1.612214 36 8 0 7.159269 -0.840521 0.064947 37 8 0 5.042895 -2.235375 -0.165674 38 8 0 5.347510 -0.707247 1.835461 39 1 0 6.132896 -0.674397 2.370724 40 1 0 5.672350 -2.947236 -0.210887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6567790 0.0738311 0.0705243 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.3391757044 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002335 -0.000186 0.000150 Ang= -0.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40023866 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023899 -0.000030068 -0.000052357 2 6 0.000078812 0.000019374 -0.000027624 3 8 0.000050590 -0.000035278 -0.000017274 4 7 -0.000148760 -0.000172387 -0.000171683 5 6 0.000195543 0.000105230 -0.000081459 6 6 -0.000020234 -0.000038061 0.000037445 7 7 -0.000026645 -0.000011142 0.000006849 8 6 -0.000089452 -0.000099342 -0.000171590 9 7 0.000068925 0.000205866 0.000192539 10 6 -0.000065845 -0.000035095 0.000022004 11 7 0.000030687 0.000061237 -0.000026182 12 6 -0.000059765 -0.000097045 0.000031086 13 7 -0.000057193 -0.000026220 0.000060150 14 1 -0.000025573 -0.000070206 0.000004195 15 1 0.000006224 0.000008602 -0.000003879 16 1 -0.000006522 -0.000014732 0.000000848 17 6 0.000122002 0.000026683 0.000022798 18 1 0.000081231 0.000096813 0.000120073 19 1 0.000015279 0.000031553 0.000008679 20 1 -0.000016701 0.000036887 0.000012493 21 1 -0.000012561 -0.000008887 -0.000024348 22 1 -0.000040582 0.000045160 0.000029875 23 6 -0.000064657 -0.000058440 -0.000003382 24 6 0.000008509 0.000010519 0.000017314 25 6 0.000045164 0.000044271 0.000038228 26 6 -0.000287548 -0.000592372 -0.000243855 27 15 0.000330113 0.000559502 0.000423990 28 1 -0.000047846 0.000025138 0.000015453 29 1 0.000003428 0.000003941 0.000027490 30 1 0.000014845 0.000011440 0.000002002 31 1 0.000014627 0.000002462 -0.000017919 32 1 0.000033657 -0.000005547 0.000012898 33 1 0.000014245 0.000015059 -0.000014124 34 1 -0.000001657 -0.000030495 0.000013253 35 1 -0.000047821 0.000053567 -0.000000548 36 8 0.000018300 -0.000038729 -0.000012901 37 8 0.000018779 0.000060324 0.000068371 38 8 -0.000065596 0.000004683 -0.000209512 39 1 0.000002933 -0.000029454 -0.000016272 40 1 -0.000045035 -0.000034811 -0.000073124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592372 RMS 0.000114478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601157 RMS 0.000054530 Search for a local minimum. Step number 30 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -6.13D-06 DEPred=-1.16D-06 R= 5.30D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 3.6124D+00 2.4049D-01 Trust test= 5.30D+00 RLast= 8.02D-02 DXMaxT set to 2.15D+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 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00103 0.00177 0.00222 0.00259 Eigenvalues --- 0.00299 0.00302 0.00378 0.01344 0.01498 Eigenvalues --- 0.01703 0.01850 0.02019 0.02060 0.02131 Eigenvalues --- 0.02250 0.02417 0.02589 0.02735 0.03038 Eigenvalues --- 0.03151 0.03261 0.03419 0.03529 0.04032 Eigenvalues --- 0.04557 0.04760 0.05144 0.05388 0.05464 Eigenvalues --- 0.05606 0.05633 0.05692 0.06447 0.07843 Eigenvalues --- 0.08372 0.08596 0.09310 0.09574 0.10636 Eigenvalues --- 0.12231 0.12564 0.12924 0.13167 0.14695 Eigenvalues --- 0.15115 0.15627 0.15939 0.15950 0.15988 Eigenvalues --- 0.16002 0.16046 0.16080 0.16241 0.16347 Eigenvalues --- 0.16664 0.18845 0.19502 0.20640 0.21179 Eigenvalues --- 0.21798 0.21873 0.22044 0.22137 0.22421 Eigenvalues --- 0.22827 0.23524 0.24251 0.24946 0.25035 Eigenvalues --- 0.25990 0.26257 0.28108 0.28247 0.28486 Eigenvalues --- 0.28966 0.32495 0.33673 0.33702 0.33748 Eigenvalues --- 0.33763 0.33790 0.33821 0.33841 0.33869 Eigenvalues --- 0.33895 0.34217 0.35678 0.38252 0.38465 Eigenvalues --- 0.38488 0.38519 0.39463 0.40824 0.41183 Eigenvalues --- 0.41609 0.42725 0.43957 0.44715 0.46012 Eigenvalues --- 0.48862 0.49548 0.49671 0.49833 0.51228 Eigenvalues --- 0.54489 0.57011 0.59665 0.60976 0.63362 Eigenvalues --- 0.65113 0.68341 0.69962 0.77221 Eigenvalue 1 is 5.94D-05 Eigenvector: D26 D28 D27 D23 D25 1 0.49220 0.48157 0.48019 0.17725 0.16661 D21 D24 D22 D20 D17 1 -0.16648 0.16524 -0.15373 0.15315 -0.14349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.32940192D-05. 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 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 0.00000 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09949897 RMS(Int)= 0.01547066 Iteration 2 RMS(Cart)= 0.04961250 RMS(Int)= 0.00120159 Iteration 3 RMS(Cart)= 0.00158108 RMS(Int)= 0.00104316 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00104316 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87547 0.00001 0.00060 -0.00013 0.00047 2.87594 R2 2.63796 -0.00001 0.00084 -0.00038 0.00045 2.63842 R3 2.73529 0.00005 -0.00220 0.00094 -0.00126 2.73403 R4 2.04511 -0.00000 -0.00056 0.00028 -0.00028 2.04483 R5 2.05380 -0.00000 -0.00008 0.00009 0.00001 2.05381 R6 2.04696 -0.00001 0.00054 -0.00023 0.00031 2.04727 R7 2.04907 -0.00002 0.00017 0.00003 0.00020 2.04927 R8 1.79029 -0.00005 0.00049 0.00000 0.00050 1.79078 R9 2.53369 -0.00002 0.00232 0.00258 0.00490 2.53860 R10 2.73876 -0.00003 0.00053 0.00004 0.00057 2.73933 R11 1.88019 0.00002 0.00059 0.00061 0.00120 1.88139 R12 2.65290 -0.00000 0.00002 0.00018 0.00020 2.65310 R13 2.50975 -0.00015 -0.00057 -0.00090 -0.00147 2.50828 R14 2.60841 -0.00002 0.00041 -0.00015 0.00018 2.60859 R15 2.59532 -0.00004 0.00027 -0.00007 0.00017 2.59550 R16 2.42329 -0.00001 -0.00014 0.00042 0.00026 2.42355 R17 2.59504 0.00001 -0.00047 -0.00031 -0.00072 2.59432 R18 2.01986 -0.00001 0.00071 -0.00014 0.00057 2.02043 R19 2.57689 -0.00004 0.00061 0.00030 0.00097 2.57786 R20 2.51677 0.00002 -0.00053 0.00005 -0.00047 2.51629 R21 2.47878 -0.00005 -0.00041 -0.00035 -0.00076 2.47802 R22 2.51140 -0.00006 0.00069 0.00026 0.00093 2.51234 R23 2.03197 -0.00001 -0.00009 -0.00011 -0.00020 2.03176 R24 2.88263 0.00000 -0.00009 0.00024 0.00015 2.88278 R25 2.04990 -0.00000 0.00299 0.00093 0.00392 2.05381 R26 2.04676 -0.00003 -0.00316 -0.00110 -0.00426 2.04250 R27 2.90127 0.00000 0.00033 0.00017 0.00051 2.90177 R28 2.05283 -0.00002 -0.00091 -0.00036 -0.00127 2.05156 R29 2.05701 -0.00002 0.00119 0.00028 0.00147 2.05849 R30 2.84217 -0.00002 0.00005 -0.00002 0.00002 2.84220 R31 2.05107 -0.00000 0.00007 0.00007 0.00014 2.05121 R32 2.05555 -0.00001 0.00010 0.00006 0.00015 2.05570 R33 2.50023 -0.00000 0.00016 0.00005 0.00021 2.50044 R34 2.03608 0.00000 0.00008 -0.00001 0.00006 2.03615 R35 3.35933 0.00060 -0.00544 0.00065 -0.00480 3.35453 R36 2.03637 -0.00002 0.00022 0.00000 0.00022 2.03659 R37 2.75644 -0.00003 -0.00003 0.00011 0.00008 2.75652 R38 3.01057 -0.00003 0.00036 0.00057 0.00092 3.01150 R39 3.01917 -0.00022 0.00296 0.00029 0.00325 3.02242 R40 1.79773 -0.00002 0.00023 0.00010 0.00033 1.79806 R41 1.79714 -0.00003 0.00016 0.00011 0.00027 1.79742 A1 1.95444 0.00001 -0.00184 0.00058 -0.00126 1.95318 A2 1.95064 0.00001 0.00095 -0.00033 0.00062 1.95127 A3 1.91930 -0.00002 0.00098 0.00014 0.00113 1.92043 A4 1.84522 -0.00001 0.00134 -0.00070 0.00064 1.84586 A5 1.93720 -0.00001 0.00228 -0.00086 0.00142 1.93861 A6 1.85355 0.00001 -0.00377 0.00116 -0.00262 1.85094 A7 1.92529 0.00002 0.00022 -0.00091 -0.00069 1.92460 A8 1.92439 -0.00001 0.00080 0.00049 0.00128 1.92568 A9 1.92472 -0.00003 0.00181 -0.00013 0.00168 1.92640 A10 1.88636 -0.00000 -0.00007 -0.00016 -0.00023 1.88613 A11 1.89676 0.00001 -0.00176 0.00017 -0.00160 1.89516 A12 1.90562 0.00001 -0.00109 0.00056 -0.00054 1.90508 A13 1.91344 0.00000 0.00026 0.00004 0.00030 1.91374 A14 2.16344 -0.00002 -0.00067 0.00026 -0.00878 2.15466 A15 2.03110 -0.00002 -0.00467 -0.00341 -0.01686 2.01424 A16 2.08141 0.00003 -0.00662 -0.00441 -0.01961 2.06180 A17 2.12492 -0.00006 -0.00120 -0.00153 -0.00274 2.12218 A18 2.09225 0.00000 0.00182 0.00184 0.00365 2.09591 A19 2.06600 0.00005 -0.00064 -0.00032 -0.00097 2.06503 A20 2.32071 0.00001 -0.00076 -0.00016 -0.00092 2.31979 A21 2.02833 -0.00004 0.00072 0.00032 0.00107 2.02940 A22 1.93414 0.00002 0.00003 -0.00016 -0.00016 1.93398 A23 1.81838 -0.00004 -0.00009 0.00014 0.00003 1.81841 A24 1.98651 0.00003 0.00023 -0.00007 0.00027 1.98678 A25 2.18849 -0.00001 -0.00085 -0.00021 -0.00112 2.18737 A26 2.10799 -0.00002 0.00054 0.00025 0.00073 2.10872 A27 2.23350 0.00008 -0.00484 0.00038 -0.00493 2.22858 A28 2.20206 -0.00004 0.00371 -0.00094 0.00227 2.20433 A29 1.84675 -0.00003 0.00015 -0.00009 -0.00014 1.84662 A30 1.83898 0.00002 -0.00035 0.00017 -0.00008 1.83889 A31 2.20624 -0.00001 -0.00065 -0.00036 -0.00104 2.20521 A32 2.23794 -0.00001 0.00099 0.00020 0.00113 2.23907 A33 1.94785 -0.00002 0.00050 0.00015 0.00067 1.94852 A34 2.24785 0.00003 -0.00035 -0.00018 -0.00053 2.24731 A35 2.02657 0.00001 -0.00018 0.00015 -0.00003 2.02655 A36 2.00876 -0.00005 0.00053 0.00002 0.00055 2.00931 A37 2.07007 -0.00002 0.00040 0.00037 0.00075 2.07082 A38 1.91390 -0.00001 0.00064 0.00078 0.00137 1.91528 A39 1.92420 0.00002 0.00927 0.00257 0.01184 1.93604 A40 1.90330 0.00001 -0.01173 -0.00419 -0.01590 1.88740 A41 1.93428 -0.00000 -0.00036 0.00011 -0.00031 1.93397 A42 1.92187 -0.00002 0.00179 0.00015 0.00189 1.92376 A43 1.86560 0.00001 0.00021 0.00049 0.00074 1.86635 A44 1.97647 -0.00003 0.00096 -0.00006 0.00090 1.97737 A45 1.90160 -0.00001 -0.00223 -0.00072 -0.00295 1.89864 A46 1.91435 0.00001 0.00222 0.00065 0.00287 1.91721 A47 1.89574 0.00002 0.00262 0.00143 0.00406 1.89980 A48 1.90872 -0.00000 -0.00261 -0.00073 -0.00334 1.90538 A49 1.86347 0.00000 -0.00107 -0.00060 -0.00166 1.86181 A50 1.97913 0.00002 0.00020 -0.00021 -0.00001 1.97912 A51 1.92179 -0.00002 0.00018 0.00007 0.00025 1.92205 A52 1.88926 0.00001 -0.00045 0.00041 -0.00004 1.88922 A53 1.92115 0.00000 0.00001 -0.00016 -0.00015 1.92100 A54 1.88387 -0.00002 0.00037 0.00003 0.00041 1.88428 A55 1.86442 0.00001 -0.00036 -0.00013 -0.00049 1.86393 A56 2.18297 0.00001 0.00029 0.00021 0.00050 2.18347 A57 2.02205 -0.00003 0.00061 -0.00004 0.00056 2.02261 A58 2.07816 0.00003 -0.00089 -0.00017 -0.00106 2.07710 A59 2.16707 -0.00007 0.00074 0.00023 0.00098 2.16805 A60 2.10910 0.00006 -0.00113 0.00030 -0.00082 2.10827 A61 2.00654 0.00001 0.00041 -0.00046 -0.00005 2.00649 A62 2.06655 -0.00006 0.00160 -0.00062 0.00097 2.06752 A63 1.78498 0.00006 -0.00445 0.00046 -0.00398 1.78100 A64 1.82397 -0.00001 0.00307 0.00093 0.00399 1.82796 A65 1.97133 -0.00003 0.00429 0.00020 0.00449 1.97582 A66 1.95679 0.00000 -0.00215 -0.00011 -0.00226 1.95454 A67 1.83755 0.00007 -0.00307 -0.00084 -0.00390 1.83365 A68 1.95649 -0.00004 0.00324 -0.00063 0.00261 1.95910 A69 1.93521 -0.00002 -0.00040 -0.00070 -0.00110 1.93411 D1 1.09600 -0.00001 -0.00190 0.00114 -0.00076 1.09524 D2 -3.10502 -0.00000 -0.00135 0.00068 -0.00067 -3.10568 D3 -0.99928 -0.00001 -0.00102 0.00161 0.00059 -0.99869 D4 -3.12050 -0.00000 -0.00079 0.00042 -0.00037 -3.12087 D5 -1.03833 0.00000 -0.00023 -0.00005 -0.00028 -1.03861 D6 1.06741 -0.00001 0.00010 0.00088 0.00098 1.06838 D7 -1.06642 0.00001 -0.00426 0.00174 -0.00251 -1.06893 D8 1.01575 0.00001 -0.00370 0.00128 -0.00242 1.01332 D9 3.12149 0.00001 -0.00337 0.00221 -0.00116 3.12032 D10 -0.94501 0.00004 -0.02640 0.01721 -0.00920 -0.95421 D11 -3.07325 0.00002 -0.02737 0.01773 -0.00964 -3.08290 D12 1.20736 0.00002 -0.02478 0.01718 -0.00761 1.19975 D13 -1.54477 -0.00010 0.11104 -0.01677 0.09425 -1.45052 D14 1.54562 -0.00004 0.07614 -0.03583 0.04034 1.58596 D15 0.58591 -0.00008 0.11021 -0.01671 0.09348 0.67940 D16 -2.60688 -0.00003 0.07532 -0.03576 0.03957 -2.56731 D17 2.64529 -0.00009 0.11167 -0.01749 0.09417 2.73945 D18 -0.54751 -0.00004 0.07678 -0.03654 0.04026 -0.50725 D19 3.07831 -0.00002 -0.06884 -0.03347 -0.10193 2.97638 D20 -0.06826 -0.00004 -0.07500 -0.03540 -0.11003 -0.17829 D21 0.06703 0.00004 0.08322 0.03461 0.11746 0.18449 D22 -3.07954 0.00002 0.07706 0.03268 0.10936 -2.97018 D23 3.03303 -0.00002 -0.09310 -0.02186 -0.11558 2.91746 D24 -1.11581 -0.00002 -0.08709 -0.01952 -0.10717 -1.22298 D25 0.92739 0.00001 -0.08839 -0.01993 -0.10896 0.81843 D26 -0.24240 -0.00008 -0.24922 -0.09170 -0.34031 -0.58271 D27 1.89194 -0.00008 -0.24320 -0.08936 -0.33191 1.56003 D28 -2.34805 -0.00006 -0.24450 -0.08976 -0.33370 -2.68174 D29 -0.01213 -0.00001 -0.01442 -0.00550 -0.01992 -0.03206 D30 3.13023 -0.00001 -0.01093 -0.00384 -0.01475 3.11548 D31 3.13437 0.00001 -0.00835 -0.00360 -0.01197 3.12239 D32 -0.00646 0.00001 -0.00485 -0.00194 -0.00680 -0.01325 D33 -3.13323 0.00002 0.01159 0.00487 0.01647 -3.11676 D34 0.00355 -0.00000 0.00563 0.00301 0.00863 0.01218 D35 -3.14030 0.00001 0.00207 0.00026 0.00233 -3.13797 D36 0.00055 0.00001 -0.00128 -0.00134 -0.00263 -0.00208 D37 -3.13954 -0.00002 0.00101 0.00182 0.00283 -3.13671 D38 0.00881 -0.00000 0.00166 -0.00022 0.00146 0.01027 D39 0.00265 -0.00002 0.00375 0.00313 0.00689 0.00954 D40 -3.13218 -0.00000 0.00439 0.00108 0.00552 -3.12666 D41 -0.00369 0.00001 -0.00180 -0.00105 -0.00284 -0.00653 D42 -3.12403 -0.00001 0.00271 0.00011 0.00288 -3.12115 D43 3.10408 0.00002 -0.02503 -0.01301 -0.03787 3.06621 D44 0.00545 -0.00002 0.00417 0.00301 0.00717 0.01262 D45 -0.05768 0.00004 -0.02932 -0.01412 -0.04333 -0.10101 D46 3.12686 0.00000 -0.00013 0.00190 0.00171 3.12858 D47 -3.10423 -0.00002 0.02414 0.01206 0.03637 -3.06787 D48 0.03043 -0.00004 0.02347 0.01415 0.03776 0.06819 D49 -0.00459 0.00002 -0.00454 -0.00353 -0.00809 -0.01267 D50 3.13008 0.00001 -0.00521 -0.00145 -0.00669 3.12339 D51 -0.00710 -0.00001 0.00073 0.00114 0.00185 -0.00525 D52 -3.14039 0.00001 0.00152 -0.00136 0.00018 -3.14021 D53 0.00363 0.00002 0.00006 0.00006 0.00012 0.00376 D54 -3.14039 -0.00002 -0.00130 -0.00204 -0.00334 3.13945 D55 -0.00225 -0.00001 -0.00337 -0.00218 -0.00555 -0.00780 D56 -3.14143 0.00003 -0.00202 -0.00010 -0.00212 3.13964 D57 -3.11103 -0.00000 0.00759 -0.00132 0.00627 -3.10476 D58 -0.99937 0.00000 0.00998 -0.00005 0.00993 -0.98944 D59 1.03466 0.00001 0.00866 -0.00081 0.00785 1.04251 D60 1.04383 -0.00002 -0.00423 -0.00515 -0.00937 1.03446 D61 -3.12770 -0.00001 -0.00184 -0.00387 -0.00571 -3.13341 D62 -1.09367 -0.00001 -0.00316 -0.00463 -0.00779 -1.10146 D63 -1.01668 -0.00001 -0.00538 -0.00591 -0.01129 -1.02797 D64 1.09498 -0.00001 -0.00299 -0.00463 -0.00763 1.08734 D65 3.12901 -0.00001 -0.00431 -0.00540 -0.00971 3.11930 D66 -1.18318 -0.00002 0.00382 -0.00340 0.00042 -1.18275 D67 0.97800 -0.00001 0.00412 -0.00371 0.00042 0.97842 D68 3.01025 -0.00001 0.00354 -0.00360 -0.00006 3.01019 D69 2.98505 -0.00001 0.00418 -0.00347 0.00072 2.98577 D70 -1.13695 -0.00000 0.00448 -0.00377 0.00071 -1.13625 D71 0.89529 0.00000 0.00390 -0.00366 0.00023 0.89553 D72 0.95745 -0.00002 0.00543 -0.00315 0.00228 0.95973 D73 3.11863 -0.00001 0.00573 -0.00346 0.00227 3.12090 D74 -1.13231 -0.00001 0.00514 -0.00334 0.00180 -1.13051 D75 2.16953 0.00001 -0.01162 0.00004 -0.01157 2.15796 D76 -0.97675 0.00001 -0.01056 -0.00074 -0.01130 -0.98806 D77 0.00800 0.00001 -0.01201 0.00023 -0.01179 -0.00378 D78 -3.13829 0.00002 -0.01096 -0.00056 -0.01152 3.13338 D79 -2.02083 0.00001 -0.01180 0.00046 -0.01135 -2.03217 D80 1.11607 0.00002 -0.01074 -0.00033 -0.01108 1.10499 D81 3.09506 0.00001 0.00103 0.00222 0.00325 3.09831 D82 -0.01184 0.00001 -0.00004 -0.00049 -0.00053 -0.01237 D83 -0.04170 0.00001 -0.00007 0.00303 0.00296 -0.03873 D84 3.13458 0.00000 -0.00113 0.00032 -0.00081 3.13377 D85 -2.00399 -0.00003 0.01090 -0.00838 0.00252 -2.00147 D86 2.10034 0.00000 0.00787 -0.00861 -0.00075 2.09959 D87 0.18802 -0.00009 0.01176 -0.00817 0.00359 0.19161 D88 1.10476 -0.00003 0.01187 -0.00580 0.00608 1.11083 D89 -1.07410 0.00001 0.00885 -0.00603 0.00281 -1.07129 D90 -2.98642 -0.00008 0.01273 -0.00559 0.00715 -2.97927 D91 2.61356 -0.00008 0.04907 -0.00572 0.04334 2.65690 D92 0.37305 -0.00002 0.04761 -0.00539 0.04221 0.41527 D93 -1.76763 -0.00005 0.04978 -0.00481 0.04498 -1.72265 D94 -2.32019 0.00007 0.02816 0.00907 0.03723 -2.28296 D95 -0.06071 -0.00003 0.03102 0.00889 0.03991 -0.02080 D96 2.08929 -0.00002 0.03300 0.00852 0.04152 2.13081 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.695354 0.001800 NO RMS Displacement 0.143614 0.001200 NO Predicted change in Energy=-2.455949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.708962 -4.120926 2.051790 2 6 0 7.660042 -3.332745 2.940798 3 8 0 6.240210 -5.274196 2.683919 4 7 0 2.555229 -0.466045 -0.221941 5 6 0 3.751496 -1.076781 -0.246081 6 6 0 4.146843 -1.960363 0.770820 7 7 0 3.543112 -2.378970 1.939494 8 6 0 4.391212 -3.188781 2.458822 9 7 0 5.531004 -3.352981 1.711398 10 6 0 5.379063 -2.548141 0.620508 11 7 0 6.229993 -2.351405 -0.384618 12 6 0 5.751867 -1.504632 -1.264337 13 7 0 4.587316 -0.863364 -1.254864 14 1 0 7.191493 -4.360395 1.113327 15 1 0 8.544235 -3.924091 3.163762 16 1 0 7.979331 -2.426554 2.440234 17 6 0 2.182146 0.596913 -1.134213 18 1 0 2.048905 -0.551930 0.630969 19 1 0 4.253252 -3.726288 3.372695 20 1 0 6.383591 -1.291389 -2.107799 21 1 0 7.174625 -3.071260 3.874597 22 1 0 6.973858 -5.796736 2.978430 23 6 0 0.678938 0.843124 -1.051182 24 6 0 0.185656 1.922536 -2.025587 25 6 0 0.677619 3.302840 -1.686718 26 6 0 1.359088 4.089613 -2.503652 27 15 0 1.874284 5.740020 -2.101331 28 1 0 2.735034 1.506984 -0.916761 29 1 0 2.456343 0.293422 -2.134678 30 1 0 0.160136 -0.086194 -1.265240 31 1 0 0.406137 1.126566 -0.035395 32 1 0 0.467965 1.665583 -3.041700 33 1 0 -0.901663 1.937190 -1.995605 34 1 0 0.440456 3.657014 -0.697132 35 1 0 1.618070 3.761722 -3.497075 36 8 0 1.304953 6.849791 -2.857666 37 8 0 3.458791 5.635844 -2.235837 38 8 0 1.598787 5.881043 -0.532166 39 1 0 1.120404 6.681205 -0.343539 40 1 0 3.856218 6.468759 -2.467445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521880 0.000000 3 O 1.396190 2.418914 0.000000 4 N 5.981765 6.654323 6.718737 0.000000 5 C 4.826348 5.524700 5.691827 1.343367 0.000000 6 C 3.587948 4.351414 4.361608 2.398291 1.403960 7 N 3.615193 4.342972 4.026268 3.050737 2.552618 8 C 2.531113 3.307307 2.796143 4.239177 3.490885 9 N 1.446787 2.458585 2.267121 4.574652 3.489908 10 C 2.508157 3.346971 3.525708 3.608169 2.358994 11 N 3.049050 3.750529 4.237775 4.133393 2.790485 12 C 4.331019 4.966518 5.480586 3.519055 2.285035 13 N 5.103632 5.757002 6.140156 2.313908 1.327323 14 H 1.082079 2.148314 2.051033 6.200310 4.946078 15 H 2.154867 1.086830 2.713220 7.699952 6.534872 16 H 2.153050 1.083371 3.345593 6.352295 5.187751 17 C 7.273286 7.877518 8.094192 1.449590 2.460262 18 H 6.039255 6.674812 6.639386 0.995588 1.985825 19 H 2.816210 3.456534 2.611212 5.141389 4.513002 20 H 5.041263 5.593281 6.232485 4.346724 3.231095 21 H 2.154360 1.084428 2.672784 6.701312 5.716270 22 H 1.933176 2.558030 0.947641 7.627773 6.561940 23 C 8.404250 9.061435 9.071953 2.433522 3.711447 24 C 9.782738 10.399491 10.518081 3.817503 4.987761 25 C 10.269656 10.686399 11.118023 4.458192 5.541230 26 C 10.806765 11.155065 11.765083 5.233639 6.124694 27 P 11.741413 11.883313 12.777828 6.520048 7.309901 28 H 7.501852 7.909454 8.440117 2.099511 2.856370 29 H 7.422786 8.123302 8.278581 2.060372 2.668647 30 H 8.376687 9.191271 8.915073 2.639930 3.862359 31 H 8.462749 9.020107 9.077490 2.681381 4.011303 32 H 9.918537 10.606580 10.689343 4.105064 5.110540 33 H 10.535834 11.200138 11.176242 4.568536 5.813497 34 H 10.360844 10.687080 11.172966 4.658077 5.794415 35 H 10.901524 11.326213 11.883463 5.429436 6.207381 36 O 13.178115 13.330169 14.214676 7.876020 8.696925 37 O 11.141899 11.175136 12.286955 6.488856 7.007435 38 O 11.525194 11.562620 12.503014 6.426238 7.288849 39 H 12.395791 12.402941 13.353260 7.290864 8.192588 40 H 11.861833 11.823183 13.042890 7.404483 7.866423 6 7 8 9 10 6 C 0.000000 7 N 1.380406 0.000000 8 C 2.101922 1.282485 0.000000 9 N 2.177148 2.225407 1.372855 0.000000 10 C 1.373478 2.266949 2.183041 1.364146 0.000000 11 N 2.414014 3.552687 3.488190 2.425907 1.331565 12 C 2.631664 3.988433 4.306931 3.510010 2.186443 13 N 2.345383 3.686645 4.386056 3.985907 2.642415 14 H 3.891960 4.233117 3.320333 2.032190 2.609988 15 H 5.377681 5.375635 4.276122 3.393389 4.287154 16 H 4.206214 4.464643 3.668233 2.717310 3.176094 17 C 3.745511 4.489520 5.667571 5.908809 4.815672 18 H 2.530729 2.698698 3.972460 4.597633 3.882644 19 H 3.146358 2.091322 1.069163 2.128830 3.198439 20 H 3.706348 5.062779 5.331388 4.423045 3.167358 21 H 4.476046 4.172742 3.124999 2.731353 3.753237 22 H 5.251981 4.952830 3.706950 3.107915 4.319321 23 C 4.817219 5.246859 6.508254 6.984389 6.032114 24 C 6.211908 6.745171 7.995135 8.388616 7.345764 25 C 6.765819 7.324167 8.550872 8.910807 7.852442 26 C 7.422665 8.145801 9.316381 9.516498 8.365426 27 P 8.526997 9.221239 10.336992 10.516234 9.401356 28 H 4.106536 4.889972 6.015622 6.192248 5.079186 29 H 4.047130 4.992157 6.080271 6.127160 4.920145 30 H 4.853029 5.193426 6.434026 6.955465 6.070785 31 H 4.916502 5.101920 6.381549 7.027225 6.218012 32 H 6.420042 7.115282 8.319403 8.568097 7.435464 33 H 6.952082 7.339637 8.609996 9.116303 8.149218 34 H 6.888186 7.280891 8.510783 8.991925 8.039276 35 H 7.573102 8.424379 9.564127 9.646670 8.421041 36 O 9.942891 10.639180 11.771278 11.951252 10.817449 37 O 8.198522 9.037574 10.039086 10.033629 8.878274 38 O 8.347336 8.838400 9.950143 10.284119 9.309687 39 H 9.223765 9.652385 10.768846 11.151729 10.210112 40 H 9.034430 9.889462 10.854603 10.804361 9.651891 11 12 13 14 15 11 N 0.000000 12 C 1.311310 0.000000 13 N 2.381172 1.329471 0.000000 14 H 2.684094 3.985121 4.961783 0.000000 15 H 4.518856 5.767076 6.674542 2.494906 0.000000 16 H 3.323495 4.419885 5.253863 2.474087 1.756481 17 C 5.063550 4.144434 2.816347 7.397290 8.910008 18 H 4.663799 4.267523 3.177560 6.417421 7.744406 19 H 4.462646 5.355714 5.451811 3.760332 4.300617 20 H 2.028935 1.075163 2.034037 4.521853 6.276054 21 H 4.421701 5.557626 6.154701 3.047419 1.763076 22 H 4.871728 6.157637 6.924921 2.364118 2.450966 23 C 6.439218 5.593925 4.269544 8.612496 10.117064 24 C 7.582437 6.580857 5.265915 9.920169 11.444572 25 C 8.030865 7.002727 5.729701 10.440113 11.731979 26 C 8.348816 7.219972 6.042591 10.885868 12.164102 27 P 9.348286 8.259612 7.189000 11.858546 12.868741 28 H 5.233076 4.276906 3.027179 7.642475 8.938348 29 H 4.929325 3.853695 2.579393 7.391156 9.106223 30 H 6.538336 5.768832 4.494889 8.565417 10.229303 31 H 6.792314 6.083611 4.788443 8.801554 10.098137 32 H 7.509809 6.413182 5.153388 9.938938 11.618018 33 H 8.476310 7.526643 6.206504 10.715606 12.255557 34 H 8.349700 7.428014 6.159653 10.636404 11.749505 35 H 8.266047 7.057470 5.935937 10.876011 12.304886 36 O 10.725390 9.597403 8.534380 13.269831 14.308785 37 O 8.654635 7.562302 6.669001 11.183682 12.099990 38 O 9.446853 8.504842 7.412194 11.784441 12.571387 39 H 10.377747 9.450198 8.352875 12.684538 13.412186 40 H 9.368472 8.283473 7.467589 11.883457 12.716105 16 17 18 19 20 16 H 0.000000 17 C 7.451535 0.000000 18 H 6.477469 2.110323 0.000000 19 H 4.054929 6.579649 4.738434 0.000000 20 H 4.951726 4.708046 5.180458 6.364188 0.000000 21 H 1.766520 7.966713 6.568193 3.035685 6.291481 22 H 3.557915 8.986272 7.567941 3.441496 6.820285 23 C 8.727916 1.525499 2.579266 7.295611 6.181881 24 C 9.979955 2.556911 4.080682 8.808859 6.982153 25 C 10.157395 3.144980 4.702270 9.369709 7.337735 26 C 10.522835 3.840799 5.643192 10.197841 7.372755 27 P 11.162004 5.242293 6.861821 11.190864 8.353120 28 H 7.365106 1.086830 2.665590 6.934808 4.749888 29 H 7.670168 1.080843 2.920518 7.051107 4.235047 30 H 8.963684 2.138301 2.716609 7.177349 6.394826 31 H 8.723913 2.154563 2.441327 7.068633 6.772836 32 H 10.159616 2.778305 4.572224 9.194843 6.679108 33 H 10.843937 3.471054 4.669096 9.352368 7.969394 34 H 10.182705 3.548061 4.697464 9.252786 7.861140 35 H 10.677642 3.989650 5.986147 10.498010 7.083375 36 O 12.596255 6.545093 8.216418 12.623919 9.624640 37 O 10.358725 5.313588 6.963828 10.942409 7.520465 38 O 10.888648 5.350214 6.552757 10.704902 8.764744 39 H 11.736505 6.226642 7.357311 11.486560 9.714731 40 H 10.964122 6.249688 7.883948 11.756014 8.169263 21 22 23 24 25 21 H 0.000000 22 H 2.876046 0.000000 23 C 9.043210 9.997576 0.000000 24 C 10.420933 11.432717 1.535553 0.000000 25 C 10.666230 12.008685 2.540494 1.504027 0.000000 26 C 11.215197 12.622154 3.621045 2.510321 1.323175 27 P 11.893023 13.598028 5.148908 4.174971 2.746590 28 H 7.976679 9.299703 2.164788 2.810961 2.837408 29 H 8.348332 9.145591 2.152976 2.796772 3.524361 30 H 9.194107 9.851184 1.085637 2.147970 3.454125 31 H 8.872554 10.007508 1.089304 2.154772 2.745312 32 H 10.735555 11.586838 2.164050 1.085454 2.135542 33 H 11.170061 12.106959 2.141778 1.087832 2.110579 34 H 10.560275 12.065176 2.846085 2.199574 1.077482 35 H 11.485055 12.727166 3.922063 2.756754 2.091031 36 O 13.349295 15.037658 6.303597 5.120842 3.787550 37 O 11.267586 13.047918 5.665788 4.954419 3.671424 38 O 11.430366 13.326147 5.147439 4.460607 2.971308 39 H 12.229344 14.177356 5.897359 5.133027 3.662450 40 H 11.926663 13.777504 6.614279 5.859728 4.553688 26 27 28 29 30 26 C 0.000000 27 P 1.775142 0.000000 28 H 3.328877 4.479139 0.000000 29 H 3.968775 5.477712 1.741758 0.000000 30 H 4.517579 6.130426 3.047910 2.484472 0.000000 31 H 3.972412 5.263791 2.518984 3.050322 1.744655 32 H 2.638090 4.411696 3.111289 2.580535 2.513820 33 H 3.162600 4.709414 3.817662 3.741326 2.398944 34 H 2.072327 2.892499 3.152134 4.176612 3.796437 35 H 1.077717 2.434627 3.604090 3.819415 4.681145 36 O 2.783315 1.458689 5.861555 6.695849 7.207935 37 O 2.621318 1.593615 4.394459 5.436598 6.675695 38 O 2.674590 1.599395 4.535566 5.875794 6.181831 39 H 3.382219 2.131665 5.450521 6.767325 6.897053 40 H 3.449247 2.143167 5.317978 6.340754 7.620613 31 32 33 34 35 31 H 0.000000 32 H 3.054870 0.000000 33 H 2.491962 1.744697 0.000000 34 H 2.615767 3.076289 2.538723 0.000000 35 H 4.516199 2.433907 3.454329 3.039312 0.000000 36 O 6.444252 5.254563 5.453986 3.950834 3.169079 37 O 5.873178 5.035615 5.722877 3.923484 2.913985 38 O 4.926890 5.034543 4.893657 2.513016 3.644527 39 H 5.608845 5.732557 5.415142 3.119790 4.326181 40 H 6.808594 5.905974 6.587503 4.765223 3.660259 36 37 38 39 40 36 O 0.000000 37 O 2.549384 0.000000 38 O 2.536289 2.534213 0.000000 39 H 2.526522 3.184592 0.951152 0.000000 40 H 2.608911 0.951493 3.030960 3.469984 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.027083 -0.757980 0.145041 2 6 0 -6.096881 -1.971299 1.061068 3 8 0 -7.018610 0.178358 0.444193 4 7 0 -0.414557 1.299128 -0.077136 5 6 0 -1.416103 0.511748 -0.503253 6 6 0 -2.687459 0.552498 0.090968 7 7 0 -3.207853 1.270178 1.149101 8 6 0 -4.426710 0.878583 1.225318 9 7 0 -4.769597 -0.055172 0.279137 10 6 0 -3.638999 -0.276225 -0.451464 11 7 0 -3.466547 -1.114596 -1.471494 12 6 0 -2.241028 -1.066101 -1.935481 13 7 0 -1.222106 -0.320722 -1.518706 14 1 0 -6.086354 -1.070484 -0.889234 15 1 0 -7.041280 -2.491766 0.925328 16 1 0 -5.295749 -2.663329 0.830911 17 6 0 0.958236 1.156046 -0.520170 18 1 0 -0.584293 1.781543 0.777065 19 1 0 -5.148731 1.237798 1.927288 20 1 0 -2.021691 -1.718196 -2.761701 21 1 0 -6.016407 -1.666197 2.098575 22 1 0 -7.868664 -0.239965 0.423269 23 6 0 1.764587 2.382034 -0.103155 24 6 0 3.224275 2.339064 -0.577906 25 6 0 4.040185 1.270203 0.095832 26 6 0 4.705299 0.312741 -0.530014 27 15 0 5.712628 -0.900211 0.285564 28 1 0 1.402265 0.247857 -0.121134 29 1 0 0.956031 1.058742 -1.596621 30 1 0 1.288998 3.268591 -0.511125 31 1 0 1.743959 2.487076 0.980876 32 1 0 3.263025 2.213509 -1.655378 33 1 0 3.682760 3.300456 -0.356786 34 1 0 4.072884 1.311572 1.172022 35 1 0 4.686655 0.240021 -1.605113 36 8 0 7.149914 -0.891193 0.036767 37 8 0 5.008851 -2.262739 -0.147824 38 8 0 5.372846 -0.732899 1.839469 39 1 0 6.169793 -0.672442 2.355133 40 1 0 5.618086 -2.993415 -0.164687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6405405 0.0735292 0.0709742 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1872.6769928638 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.50D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999377 -0.035245 -0.001655 0.001140 Ang= -4.05 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40017461 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476649 -0.000323676 -0.000457802 2 6 0.000331592 -0.000101748 0.000013734 3 8 0.000293607 -0.000153748 0.000069000 4 7 -0.000352215 0.001417373 0.000408909 5 6 0.001525207 -0.000804133 0.000124522 6 6 -0.000360844 0.000399078 -0.000082252 7 7 -0.000010387 -0.000490647 0.000166648 8 6 -0.001030350 -0.000033148 -0.000703116 9 7 0.001149046 0.001520713 0.000700332 10 6 -0.000099495 -0.000795089 -0.000270497 11 7 0.000127757 -0.000099492 0.000248241 12 6 -0.000298235 0.000265074 0.000244027 13 7 0.000347404 -0.000485351 -0.000174897 14 1 -0.000029589 -0.000141673 0.000096506 15 1 0.000005996 0.000077695 -0.000007403 16 1 -0.000049274 -0.000045493 -0.000005090 17 6 -0.000197069 0.000020226 -0.000558812 18 1 -0.000387433 -0.000353840 0.000282086 19 1 0.000168465 0.000141376 0.000058105 20 1 -0.000057960 0.000038843 -0.000083798 21 1 -0.000037678 -0.000022339 -0.000125234 22 1 -0.000231474 0.000159313 -0.000033600 23 6 -0.000331953 0.000089259 0.000219615 24 6 -0.000000674 0.000010604 -0.000000241 25 6 -0.000069455 0.000242688 -0.000050358 26 6 -0.000532907 -0.001846179 -0.000751971 27 15 0.001126009 0.001900835 0.001609419 28 1 -0.000122080 -0.000341799 0.000243269 29 1 -0.000156157 0.000107501 -0.000117536 30 1 0.000052968 0.000058023 -0.000035019 31 1 0.000152684 -0.000154575 -0.000174082 32 1 0.000116190 -0.000006880 0.000066749 33 1 0.000069412 0.000073061 0.000008582 34 1 0.000008286 -0.000143292 0.000096783 35 1 -0.000168959 0.000119507 0.000007365 36 8 0.000154846 -0.000314831 0.000089730 37 8 -0.000357194 0.000370850 0.000057333 38 8 -0.000288867 -0.000031156 -0.000948729 39 1 0.000176801 -0.000140474 -0.000097441 40 1 -0.000159372 -0.000182454 -0.000133077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900835 RMS 0.000487659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810267 RMS 0.000243277 Search for a local minimum. Step number 31 out of a maximum of 216 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 30 31 DE= 6.40D-05 DEPred=-2.46D-06 R=-2.61D+01 Trust test=-2.61D+01 RLast= 6.89D-01 DXMaxT set to 1.07D+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 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00100 0.00178 0.00222 0.00259 Eigenvalues --- 0.00299 0.00302 0.00377 0.01345 0.01551 Eigenvalues --- 0.01702 0.01862 0.01956 0.02042 0.02123 Eigenvalues --- 0.02235 0.02417 0.02573 0.02735 0.03034 Eigenvalues --- 0.03140 0.03239 0.03407 0.03466 0.04030 Eigenvalues --- 0.04567 0.04748 0.05143 0.05387 0.05463 Eigenvalues --- 0.05587 0.05631 0.05681 0.06446 0.07839 Eigenvalues --- 0.08385 0.08594 0.09302 0.09569 0.10602 Eigenvalues --- 0.12233 0.12595 0.12928 0.13150 0.14694 Eigenvalues --- 0.15090 0.15497 0.15643 0.15938 0.15987 Eigenvalues --- 0.16001 0.16031 0.16070 0.16202 0.16323 Eigenvalues --- 0.16659 0.18840 0.19495 0.20648 0.21124 Eigenvalues --- 0.21772 0.21808 0.22052 0.22141 0.22470 Eigenvalues --- 0.22797 0.23580 0.24246 0.24829 0.25013 Eigenvalues --- 0.25876 0.26286 0.28111 0.28252 0.28477 Eigenvalues --- 0.28966 0.32495 0.33667 0.33700 0.33751 Eigenvalues --- 0.33762 0.33791 0.33821 0.33845 0.33865 Eigenvalues --- 0.33904 0.34196 0.35677 0.38252 0.38465 Eigenvalues --- 0.38488 0.38517 0.39472 0.40824 0.41201 Eigenvalues --- 0.41597 0.42730 0.44000 0.44728 0.46307 Eigenvalues --- 0.48853 0.49571 0.49659 0.49777 0.51232 Eigenvalues --- 0.53937 0.57033 0.59634 0.60615 0.62834 Eigenvalues --- 0.65060 0.68312 0.69962 0.74536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.97533345D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39904 0.60096 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08495667 RMS(Int)= 0.00630348 Iteration 2 RMS(Cart)= 0.01976956 RMS(Int)= 0.00011800 Iteration 3 RMS(Cart)= 0.00027249 RMS(Int)= 0.00003422 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87594 0.00004 -0.00028 -0.00021 -0.00049 2.87545 R2 2.63842 -0.00001 -0.00027 -0.00036 -0.00063 2.63778 R3 2.73403 0.00003 0.00076 0.00093 0.00169 2.73572 R4 2.04483 -0.00007 0.00017 0.00021 0.00038 2.04521 R5 2.05381 -0.00004 -0.00000 0.00006 0.00006 2.05387 R6 2.04727 -0.00005 -0.00019 -0.00019 -0.00038 2.04689 R7 2.04927 -0.00010 -0.00012 -0.00005 -0.00017 2.04911 R8 1.79078 -0.00028 -0.00030 -0.00013 -0.00042 1.79036 R9 2.53860 0.00154 -0.00295 0.00060 -0.00235 2.53625 R10 2.73933 0.00031 -0.00034 0.00004 -0.00030 2.73903 R11 1.88139 0.00047 -0.00072 0.00013 -0.00059 1.88080 R12 2.65310 -0.00043 -0.00012 0.00000 -0.00012 2.65298 R13 2.50828 0.00004 0.00089 -0.00022 0.00067 2.50895 R14 2.60859 -0.00001 -0.00011 -0.00013 -0.00024 2.60835 R15 2.59550 0.00022 -0.00011 -0.00012 -0.00022 2.59528 R16 2.42355 -0.00046 -0.00015 0.00017 0.00001 2.42356 R17 2.59432 0.00037 0.00043 0.00003 0.00046 2.59478 R18 2.02043 -0.00004 -0.00034 -0.00025 -0.00059 2.01983 R19 2.57786 -0.00046 -0.00059 -0.00015 -0.00074 2.57712 R20 2.51629 -0.00018 0.00029 0.00015 0.00044 2.51673 R21 2.47802 0.00007 0.00046 -0.00008 0.00038 2.47839 R22 2.51234 -0.00034 -0.00056 -0.00006 -0.00062 2.51171 R23 2.03176 0.00004 0.00012 -0.00001 0.00012 2.03188 R24 2.88278 0.00006 -0.00009 0.00008 -0.00001 2.88276 R25 2.05381 -0.00030 -0.00235 -0.00076 -0.00311 2.05070 R26 2.04250 0.00004 0.00256 0.00077 0.00333 2.04583 R27 2.90177 0.00004 -0.00030 -0.00000 -0.00031 2.90147 R28 2.05156 -0.00007 0.00076 0.00019 0.00096 2.05251 R29 2.05849 -0.00024 -0.00089 -0.00032 -0.00121 2.05728 R30 2.84220 -0.00009 -0.00001 0.00000 -0.00001 2.84219 R31 2.05121 -0.00003 -0.00009 0.00002 -0.00007 2.05114 R32 2.05570 -0.00007 -0.00009 -0.00003 -0.00012 2.05558 R33 2.50044 0.00000 -0.00013 -0.00004 -0.00017 2.50027 R34 2.03615 0.00004 -0.00004 -0.00001 -0.00005 2.03610 R35 3.35453 0.00181 0.00288 0.00169 0.00458 3.35911 R36 2.03659 -0.00008 -0.00013 -0.00005 -0.00018 2.03641 R37 2.75652 -0.00035 -0.00005 -0.00002 -0.00007 2.75645 R38 3.01150 -0.00052 -0.00055 -0.00003 -0.00059 3.01091 R39 3.02242 -0.00102 -0.00195 -0.00067 -0.00262 3.01980 R40 1.79806 -0.00019 -0.00020 -0.00004 -0.00024 1.79782 R41 1.79742 -0.00023 -0.00016 -0.00004 -0.00020 1.79721 A1 1.95318 0.00000 0.00076 0.00069 0.00144 1.95462 A2 1.95127 0.00014 -0.00037 -0.00030 -0.00067 1.95059 A3 1.92043 -0.00010 -0.00068 -0.00033 -0.00100 1.91943 A4 1.84586 -0.00004 -0.00038 -0.00055 -0.00093 1.84493 A5 1.93861 -0.00001 -0.00085 -0.00081 -0.00166 1.93695 A6 1.85094 0.00001 0.00157 0.00131 0.00288 1.85382 A7 1.92460 0.00013 0.00041 -0.00014 0.00027 1.92487 A8 1.92568 -0.00007 -0.00077 -0.00018 -0.00096 1.92472 A9 1.92640 -0.00012 -0.00101 -0.00060 -0.00161 1.92479 A10 1.88613 -0.00002 0.00014 -0.00003 0.00010 1.88624 A11 1.89516 0.00003 0.00096 0.00056 0.00152 1.89669 A12 1.90508 0.00005 0.00032 0.00043 0.00075 1.90583 A13 1.91374 0.00005 -0.00018 -0.00007 -0.00025 1.91349 A14 2.15466 0.00058 0.00528 0.00333 0.00888 2.16354 A15 2.01424 -0.00030 0.01013 0.00311 0.01353 2.02777 A16 2.06180 -0.00018 0.01178 0.00327 0.01534 2.07713 A17 2.12218 -0.00046 0.00165 -0.00030 0.00135 2.12353 A18 2.09591 0.00047 -0.00220 0.00022 -0.00197 2.09394 A19 2.06503 -0.00001 0.00058 0.00008 0.00066 2.06569 A20 2.31979 -0.00002 0.00055 0.00016 0.00071 2.32050 A21 2.02940 -0.00003 -0.00064 -0.00013 -0.00077 2.02863 A22 1.93398 0.00005 0.00010 -0.00003 0.00007 1.93405 A23 1.81841 -0.00017 -0.00002 0.00003 0.00001 1.81842 A24 1.98678 0.00026 -0.00016 -0.00008 -0.00025 1.98653 A25 2.18737 -0.00004 0.00068 0.00018 0.00086 2.18822 A26 2.10872 -0.00021 -0.00044 -0.00006 -0.00050 2.10822 A27 2.22858 0.00031 0.00296 0.00170 0.00469 2.23327 A28 2.20433 -0.00012 -0.00136 -0.00119 -0.00253 2.20180 A29 1.84662 -0.00016 0.00008 -0.00004 0.00006 1.84667 A30 1.83889 0.00003 0.00005 0.00014 0.00018 1.83908 A31 2.20521 0.00008 0.00062 0.00010 0.00073 2.20593 A32 2.23907 -0.00011 -0.00068 -0.00024 -0.00091 2.23816 A33 1.94852 -0.00018 -0.00040 -0.00009 -0.00049 1.94803 A34 2.24731 0.00010 0.00032 -0.00002 0.00030 2.24762 A35 2.02655 0.00005 0.00002 0.00018 0.00020 2.02674 A36 2.00931 -0.00015 -0.00033 -0.00016 -0.00049 2.00882 A37 2.07082 0.00004 -0.00045 0.00007 -0.00038 2.07044 A38 1.91528 0.00014 -0.00082 0.00010 -0.00072 1.91455 A39 1.93604 -0.00032 -0.00712 -0.00291 -0.01002 1.92602 A40 1.88740 0.00023 0.00955 0.00303 0.01259 1.89998 A41 1.93397 0.00008 0.00018 0.00007 0.00025 1.93422 A42 1.92376 -0.00022 -0.00114 -0.00031 -0.00146 1.92231 A43 1.86635 0.00010 -0.00045 0.00009 -0.00035 1.86600 A44 1.97737 -0.00008 -0.00054 -0.00020 -0.00074 1.97663 A45 1.89864 -0.00000 0.00177 0.00041 0.00218 1.90083 A46 1.91721 -0.00004 -0.00172 -0.00052 -0.00224 1.91497 A47 1.89980 0.00003 -0.00244 -0.00057 -0.00301 1.89679 A48 1.90538 0.00010 0.00201 0.00084 0.00285 1.90823 A49 1.86181 -0.00000 0.00100 0.00004 0.00104 1.86285 A50 1.97912 0.00011 0.00000 -0.00015 -0.00015 1.97897 A51 1.92205 -0.00007 -0.00015 0.00006 -0.00009 1.92196 A52 1.88922 0.00001 0.00002 0.00017 0.00020 1.88941 A53 1.92100 -0.00001 0.00009 -0.00001 0.00008 1.92108 A54 1.88428 -0.00010 -0.00024 -0.00011 -0.00036 1.88392 A55 1.86393 0.00006 0.00030 0.00006 0.00035 1.86428 A56 2.18347 0.00008 -0.00030 -0.00003 -0.00033 2.18313 A57 2.02261 -0.00018 -0.00034 -0.00015 -0.00048 2.02212 A58 2.07710 0.00010 0.00064 0.00018 0.00082 2.07792 A59 2.16805 -0.00031 -0.00059 -0.00014 -0.00072 2.16733 A60 2.10827 0.00018 0.00050 0.00037 0.00086 2.10913 A61 2.00649 0.00012 0.00003 -0.00022 -0.00018 2.00631 A62 2.06752 -0.00016 -0.00058 -0.00107 -0.00165 2.06587 A63 1.78100 0.00026 0.00239 0.00134 0.00373 1.78473 A64 1.82796 -0.00017 -0.00240 -0.00028 -0.00268 1.82528 A65 1.97582 -0.00018 -0.00270 -0.00063 -0.00333 1.97249 A66 1.95454 0.00004 0.00136 0.00075 0.00211 1.95665 A67 1.83365 0.00027 0.00234 0.00002 0.00236 1.83602 A68 1.95910 -0.00012 -0.00157 -0.00089 -0.00246 1.95664 A69 1.93411 -0.00011 0.00066 0.00019 0.00085 1.93496 D1 1.09524 -0.00003 0.00046 0.00075 0.00120 1.09645 D2 -3.10568 -0.00001 0.00040 0.00050 0.00090 -3.10479 D3 -0.99869 -0.00007 -0.00036 0.00052 0.00016 -0.99852 D4 -3.12087 0.00001 0.00022 0.00031 0.00053 -3.12034 D5 -1.03861 0.00003 0.00017 0.00006 0.00023 -1.03838 D6 1.06838 -0.00003 -0.00059 0.00008 -0.00050 1.06788 D7 -1.06893 0.00005 0.00151 0.00154 0.00305 -1.06588 D8 1.01332 0.00007 0.00146 0.00129 0.00275 1.01607 D9 3.12032 0.00001 0.00070 0.00131 0.00201 3.12234 D10 -0.95421 0.00012 0.00553 0.01128 0.01681 -0.93740 D11 -3.08290 -0.00002 0.00579 0.01161 0.01740 -3.06550 D12 1.19975 -0.00001 0.00457 0.01076 0.01534 1.21509 D13 -1.45052 -0.00035 -0.05664 -0.03617 -0.09281 -1.54333 D14 1.58596 0.00002 -0.02424 -0.02940 -0.05364 1.53231 D15 0.67940 -0.00030 -0.05618 -0.03586 -0.09204 0.58736 D16 -2.56731 0.00008 -0.02378 -0.02909 -0.05287 -2.62018 D17 2.73945 -0.00032 -0.05659 -0.03643 -0.09302 2.64644 D18 -0.50725 0.00005 -0.02419 -0.02966 -0.05385 -0.56111 D19 2.97638 0.00011 0.06126 0.01365 0.07491 3.05129 D20 -0.17829 0.00001 0.06613 0.01387 0.08000 -0.09829 D21 0.18449 -0.00016 -0.07059 -0.01823 -0.08882 0.09567 D22 -2.97018 -0.00026 -0.06572 -0.01801 -0.08373 -3.05391 D23 2.91746 -0.00018 0.06946 0.02051 0.08998 3.00744 D24 -1.22298 -0.00021 0.06441 0.01871 0.08313 -1.13985 D25 0.81843 -0.00013 0.06548 0.01899 0.08449 0.90291 D26 -0.58271 0.00008 0.20451 0.05317 0.25767 -0.32504 D27 1.56003 0.00006 0.19946 0.05137 0.25082 1.81085 D28 -2.68174 0.00013 0.20054 0.05165 0.25217 -2.42957 D29 -0.03206 -0.00000 0.01197 0.00246 0.01443 -0.01763 D30 3.11548 -0.00005 0.00886 0.00163 0.01049 3.12597 D31 3.12239 0.00009 0.00720 0.00224 0.00944 3.13183 D32 -0.01325 0.00005 0.00409 0.00141 0.00550 -0.00776 D33 -3.11676 0.00002 -0.00990 -0.00195 -0.01185 -3.12861 D34 0.01218 -0.00008 -0.00518 -0.00174 -0.00693 0.00525 D35 -3.13797 0.00007 -0.00140 -0.00057 -0.00197 -3.13994 D36 -0.00208 0.00011 0.00158 0.00023 0.00181 -0.00027 D37 -3.13671 -0.00012 -0.00170 -0.00029 -0.00200 -3.13871 D38 0.01027 0.00000 -0.00088 -0.00043 -0.00131 0.00897 D39 0.00954 -0.00015 -0.00414 -0.00094 -0.00508 0.00446 D40 -3.12666 -0.00003 -0.00332 -0.00108 -0.00439 -3.13105 D41 -0.00653 -0.00001 0.00171 0.00061 0.00232 -0.00422 D42 -3.12115 -0.00008 -0.00173 -0.00108 -0.00281 -3.12395 D43 3.06621 0.00023 0.02276 0.00437 0.02715 3.09336 D44 0.01262 -0.00008 -0.00431 -0.00121 -0.00552 0.00710 D45 -0.10101 0.00029 0.02604 0.00598 0.03203 -0.06898 D46 3.12858 -0.00001 -0.00103 0.00040 -0.00063 3.12795 D47 -3.06787 -0.00019 -0.02185 -0.00444 -0.02628 -3.09414 D48 0.06819 -0.00032 -0.02269 -0.00430 -0.02698 0.04122 D49 -0.01267 0.00014 0.00486 0.00123 0.00609 -0.00658 D50 3.12339 0.00001 0.00402 0.00137 0.00539 3.12878 D51 -0.00525 -0.00002 -0.00111 -0.00021 -0.00133 -0.00657 D52 -3.14021 0.00013 -0.00011 -0.00038 -0.00049 -3.14070 D53 0.00376 -0.00001 -0.00007 -0.00014 -0.00021 0.00355 D54 3.13945 0.00006 0.00201 0.00023 0.00224 -3.14149 D55 -0.00780 0.00007 0.00334 0.00116 0.00450 -0.00330 D56 3.13964 -0.00001 0.00127 0.00079 0.00207 -3.14148 D57 -3.10476 -0.00017 -0.00377 -0.00279 -0.00656 -3.11132 D58 -0.98944 -0.00020 -0.00597 -0.00336 -0.00932 -0.99877 D59 1.04251 -0.00022 -0.00472 -0.00336 -0.00808 1.03443 D60 1.03446 0.00009 0.00563 0.00076 0.00640 1.04085 D61 -3.13341 0.00007 0.00343 0.00020 0.00363 -3.12978 D62 -1.10146 0.00004 0.00468 0.00020 0.00488 -1.09658 D63 -1.02797 0.00006 0.00679 0.00081 0.00759 -1.02038 D64 1.08734 0.00004 0.00459 0.00024 0.00483 1.09217 D65 3.11930 0.00001 0.00583 0.00024 0.00607 3.12537 D66 -1.18275 -0.00004 -0.00025 -0.00194 -0.00220 -1.18495 D67 0.97842 -0.00003 -0.00025 -0.00202 -0.00227 0.97615 D68 3.01019 0.00001 0.00004 -0.00183 -0.00179 3.00840 D69 2.98577 -0.00001 -0.00043 -0.00193 -0.00236 2.98341 D70 -1.13625 0.00000 -0.00043 -0.00201 -0.00244 -1.13868 D71 0.89553 0.00004 -0.00014 -0.00181 -0.00195 0.89358 D72 0.95973 -0.00007 -0.00137 -0.00213 -0.00350 0.95623 D73 3.12090 -0.00006 -0.00137 -0.00221 -0.00358 3.11732 D74 -1.13051 -0.00002 -0.00108 -0.00201 -0.00309 -1.13360 D75 2.15796 0.00000 0.00696 0.00214 0.00909 2.16705 D76 -0.98806 0.00004 0.00679 0.00202 0.00881 -0.97925 D77 -0.00378 0.00002 0.00708 0.00218 0.00926 0.00548 D78 3.13338 0.00006 0.00692 0.00206 0.00898 -3.14082 D79 -2.03217 0.00002 0.00682 0.00218 0.00900 -2.02317 D80 1.10499 0.00005 0.00666 0.00206 0.00872 1.11371 D81 3.09831 0.00001 -0.00195 0.00065 -0.00130 3.09701 D82 -0.01237 0.00005 0.00032 0.00014 0.00045 -0.01192 D83 -0.03873 -0.00003 -0.00178 0.00078 -0.00100 -0.03974 D84 3.13377 0.00001 0.00049 0.00026 0.00075 3.13452 D85 -2.00147 -0.00003 -0.00151 -0.00826 -0.00978 -2.01125 D86 2.09959 0.00010 0.00045 -0.00784 -0.00739 2.09220 D87 0.19161 -0.00023 -0.00216 -0.00825 -0.01041 0.18120 D88 1.11083 -0.00007 -0.00365 -0.00777 -0.01142 1.09941 D89 -1.07129 0.00006 -0.00169 -0.00735 -0.00904 -1.08032 D90 -2.97927 -0.00027 -0.00430 -0.00776 -0.01205 -2.99132 D91 2.65690 -0.00014 -0.02604 -0.01166 -0.03770 2.61920 D92 0.41527 -0.00002 -0.02537 -0.01090 -0.03626 0.37900 D93 -1.72265 -0.00015 -0.02703 -0.01147 -0.03850 -1.76115 D94 -2.28296 0.00017 -0.02237 -0.00006 -0.02243 -2.30539 D95 -0.02080 -0.00013 -0.02398 -0.00111 -0.02509 -0.04590 D96 2.13081 -0.00016 -0.02495 -0.00143 -0.02638 2.10443 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.505865 0.001800 NO RMS Displacement 0.102540 0.001200 NO Predicted change in Energy=-1.236536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.712378 -4.134997 2.033142 2 6 0 7.643255 -3.356727 2.951342 3 8 0 6.245299 -5.305753 2.632792 4 7 0 2.559400 -0.465423 -0.218494 5 6 0 3.774213 -1.035955 -0.214197 6 6 0 4.145300 -1.972338 0.763767 7 7 0 3.490561 -2.497594 1.859486 8 6 0 4.340380 -3.308277 2.374644 9 7 0 5.530950 -3.370414 1.693408 10 6 0 5.408259 -2.499885 0.650839 11 7 0 6.308217 -2.202082 -0.284614 12 6 0 5.846155 -1.317184 -1.135209 13 7 0 4.656403 -0.725020 -1.156421 14 1 0 7.211707 -4.351378 1.097631 15 1 0 8.530713 -3.943529 3.173493 16 1 0 7.959207 -2.437274 2.473809 17 6 0 2.160609 0.583311 -1.136086 18 1 0 1.971075 -0.679226 0.555288 19 1 0 4.172568 -3.913567 3.239458 20 1 0 6.515774 -1.023697 -1.923614 21 1 0 7.141177 -3.120380 3.882927 22 1 0 6.978885 -5.820812 2.939656 23 6 0 0.667821 0.858645 -0.984744 24 6 0 0.148100 1.931234 -1.952662 25 6 0 0.678652 3.307651 -1.659288 26 6 0 1.326052 4.073123 -2.522702 27 15 0 1.886178 5.722912 -2.170298 28 1 0 2.739184 1.483362 -0.955037 29 1 0 2.380418 0.265704 -2.147443 30 1 0 0.120361 -0.062883 -1.160197 31 1 0 0.452025 1.161482 0.038445 32 1 0 0.378560 1.653585 -2.976348 33 1 0 -0.936155 1.965956 -1.872519 34 1 0 0.500947 3.677297 -0.662949 35 1 0 1.525123 3.729707 -3.524552 36 8 0 1.300160 6.828626 -2.919721 37 8 0 3.461115 5.596556 -2.375776 38 8 0 1.681393 5.889237 -0.594218 39 1 0 1.242073 6.708705 -0.394331 40 1 0 3.850510 6.413301 -2.669708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521620 0.000000 3 O 1.395856 2.419599 0.000000 4 N 5.981879 6.652300 6.718965 0.000000 5 C 4.825703 5.511452 5.695857 1.342124 0.000000 6 C 3.588634 4.351747 4.360609 2.398064 1.403899 7 N 3.618197 4.378941 4.009032 3.052013 2.552843 8 C 2.535047 3.353195 2.772232 4.240056 3.490858 9 N 1.447681 2.458540 2.266777 4.574326 3.489237 10 C 2.507007 3.319896 3.535771 3.607045 2.358279 11 N 3.044914 3.686047 4.260046 4.132069 2.790338 12 C 4.327686 4.908075 5.501439 3.516906 2.284797 13 N 5.101793 5.720217 6.153523 2.311822 1.327677 14 H 1.082281 2.147513 2.049756 6.202967 4.952704 15 H 2.154856 1.086862 2.714983 7.698012 6.523398 16 H 2.151984 1.083170 3.345285 6.347804 5.167518 17 C 7.281830 7.892426 8.097544 1.449431 2.464878 18 H 6.050320 6.714441 6.632479 0.995277 1.992654 19 H 2.820436 3.526861 2.569521 5.142903 4.512989 20 H 5.037338 5.520819 6.258595 4.344191 3.230853 21 H 2.152910 1.084340 2.672319 6.697995 5.698043 22 H 1.932554 2.552106 0.947417 7.627972 6.565940 23 C 8.401236 9.050901 9.066126 2.432769 3.719264 24 C 9.786498 10.401400 10.515522 3.816499 4.997516 25 C 10.268052 10.685389 11.117565 4.455242 5.526092 26 C 10.823191 11.183688 11.778855 5.237262 6.117627 27 P 11.753276 11.908609 12.794650 6.523668 7.285142 28 H 7.502096 7.920617 8.441413 2.091072 2.822603 29 H 7.457167 8.174171 8.296330 2.070609 2.715588 30 H 8.380586 9.184122 8.910069 2.645326 3.897745 31 H 8.439404 8.978473 9.061887 2.674671 3.991177 32 H 9.935791 10.630924 10.691748 4.105120 5.137467 33 H 10.534509 11.189588 11.169104 4.567965 5.826584 34 H 10.338411 10.656133 11.160408 4.647246 5.755901 35 H 10.938426 11.383598 11.909345 5.440483 6.223214 36 O 13.191816 13.358356 14.231233 7.879433 8.677122 37 O 11.167471 11.226298 12.316566 6.497272 6.982884 38 O 11.519509 11.558660 12.512819 6.426022 7.244487 39 H 12.385586 12.388768 13.361997 7.296189 8.150088 40 H 11.898474 11.892627 13.083874 7.415676 7.843901 6 7 8 9 10 6 C 0.000000 7 N 1.380281 0.000000 8 C 2.101835 1.282492 0.000000 9 N 2.176895 2.225440 1.373099 0.000000 10 C 1.373362 2.266803 2.182972 1.363754 0.000000 11 N 2.414559 3.552982 3.488223 2.425224 1.331797 12 C 2.632156 3.988783 4.307073 3.509441 2.186435 13 N 2.346093 3.687398 4.386514 3.985532 2.642275 14 H 3.895400 4.226566 3.311093 2.035236 2.622990 15 H 5.378124 5.405597 4.312841 3.393773 4.265866 16 H 4.205507 4.511078 3.723491 2.715917 3.135997 17 C 3.752304 4.498244 5.676362 5.915841 4.821455 18 H 2.538279 2.704854 3.979394 4.605488 3.890779 19 H 3.146134 2.091515 1.068850 2.128494 3.197871 20 H 3.706897 5.063214 5.331667 4.422647 3.167575 21 H 4.474644 4.220091 3.186642 2.729348 3.719465 22 H 5.251138 4.937504 3.686974 3.107105 4.328292 23 C 4.812963 5.227030 6.491257 6.979073 6.035445 24 C 6.212445 6.731941 7.984564 8.389062 7.354066 25 C 6.765140 7.347753 8.570377 8.909652 7.837942 26 C 7.436171 8.189200 9.357095 9.532208 8.363026 27 P 8.539862 9.294618 10.403940 10.530962 9.379672 28 H 4.107714 4.932963 6.050654 6.194139 5.056585 29 H 4.074161 4.992365 6.088026 6.156244 4.964542 30 H 4.852607 5.138536 6.390324 6.953941 6.097597 31 H 4.897673 5.092910 6.368350 7.005174 6.192325 32 H 6.428384 7.092400 8.303566 8.578713 7.463623 33 H 6.948479 7.310743 8.584740 9.111319 8.158594 34 H 6.872788 7.309566 8.530326 8.973493 7.997833 35 H 7.600548 8.463457 9.605176 9.679126 8.445143 36 O 9.955897 10.705936 11.833429 11.966661 10.800301 37 O 8.222713 9.135294 10.130926 10.062258 8.860255 38 O 8.349809 8.923715 10.023902 10.285594 9.263749 39 H 9.226615 9.741218 10.844660 11.150863 10.161083 40 H 9.066124 10.002361 10.963327 10.843511 9.638335 11 12 13 14 15 11 N 0.000000 12 C 1.311510 0.000000 13 N 2.381229 1.329142 0.000000 14 H 2.710418 4.007073 4.976022 0.000000 15 H 4.464373 5.715719 6.642081 2.493055 0.000000 16 H 3.223349 4.329503 5.197970 2.473139 1.756412 17 C 5.068143 4.146702 2.818001 7.406364 8.924292 18 H 4.672829 4.275631 3.184813 6.422076 7.780715 19 H 4.461979 5.355353 5.452035 3.743724 4.358747 20 H 2.029285 1.075224 2.033483 4.548154 6.210145 21 H 4.348044 5.487284 6.107936 3.046015 1.763996 22 H 4.892945 6.178209 6.938218 2.367805 2.446844 23 C 6.455409 5.618898 4.294910 8.619922 10.108258 24 C 7.603534 6.609711 5.292870 9.933279 11.448078 25 C 7.996180 6.954627 5.686634 10.437534 11.729886 26 C 8.319207 7.170208 5.998344 10.895868 12.191000 27 P 9.269076 8.143450 7.090692 11.854616 12.889764 28 H 5.173970 4.186740 2.931422 7.632896 8.946380 29 H 4.998771 3.942269 2.672782 7.428950 9.157299 30 H 6.605481 5.861622 4.584115 8.589305 10.226158 31 H 6.761133 6.051272 4.760608 8.786740 10.057578 32 H 7.567856 6.489212 5.222053 9.967386 11.644992 33 H 8.507345 7.571154 6.247468 10.729313 12.247688 34 H 8.272523 7.330697 6.073856 10.611012 11.716332 35 H 8.280176 7.060552 5.937807 10.908975 12.362065 36 O 10.657304 9.497620 8.451696 13.269439 14.333439 37 O 8.561409 7.418034 6.548119 11.184493 12.145305 38 O 9.325921 8.340888 7.274280 11.760820 12.561532 39 H 10.250853 9.282314 8.215759 12.656536 13.391181 40 H 9.271129 8.130048 7.341330 11.889861 12.779328 16 17 18 19 20 16 H 0.000000 17 C 7.468535 0.000000 18 H 6.529103 2.119119 0.000000 19 H 4.135734 6.589027 4.744714 0.000000 20 H 4.839321 4.708517 5.188246 6.363905 0.000000 21 H 1.766755 7.982098 6.615314 3.139400 6.205090 22 H 3.553362 8.991121 7.563021 3.406300 6.846765 23 C 8.717165 1.525493 2.536772 7.273317 6.214760 24 C 9.984532 2.556146 4.053091 8.792960 7.019952 25 C 10.153478 3.145149 4.740241 9.399529 7.273405 26 C 10.552209 3.846814 5.698674 10.251456 7.298608 27 P 11.182041 5.249800 6.958691 11.285157 8.186008 28 H 7.374076 1.085183 2.747337 6.983926 4.635312 29 H 7.732072 1.082604 2.892266 7.049596 4.337490 30 H 8.960537 2.140270 2.597673 7.113727 6.512086 31 H 8.674089 2.152455 2.441894 7.060103 6.737487 32 H 10.193407 2.776283 4.522230 9.166457 6.778015 33 H 10.835426 3.470445 4.619872 9.316661 8.029438 34 H 10.141640 3.542752 4.756540 9.291438 7.737361 35 H 10.742878 4.001053 6.023508 10.544214 7.075623 36 O 12.621013 6.551770 8.300220 12.711449 9.479126 37 O 10.406427 5.325484 7.084970 11.067044 7.305008 38 O 10.869889 5.355009 6.674577 10.816561 8.539741 39 H 11.704488 6.238138 7.484299 11.602797 9.483705 40 H 11.030405 6.260715 8.014787 11.902360 7.935315 21 22 23 24 25 21 H 0.000000 22 H 2.865036 0.000000 23 C 9.023924 9.992276 0.000000 24 C 10.415182 11.431912 1.535390 0.000000 25 C 10.667706 12.007167 2.540228 1.504020 0.000000 26 C 11.251411 12.636527 3.623734 2.510020 1.323086 27 P 11.935676 13.612673 5.152768 4.176733 2.748224 28 H 7.998617 9.300250 2.163723 2.812394 2.840737 29 H 8.396175 9.168977 2.153239 2.791984 3.519622 30 H 9.169146 9.848954 1.086144 2.145990 3.452720 31 H 8.823783 9.988461 1.088666 2.156245 2.745851 32 H 10.750507 11.594396 2.163814 1.085419 2.135564 33 H 11.146267 12.101184 2.141734 1.087768 2.110264 34 H 10.534043 12.048092 2.841865 2.199226 1.077455 35 H 11.547056 12.757034 3.927924 2.757088 2.091375 36 O 13.393142 15.052857 6.307509 5.123173 3.791073 37 O 11.344567 13.076117 5.673206 4.958799 3.673492 38 O 11.446714 13.329551 5.146522 4.456696 2.967230 39 H 12.235411 14.177986 5.907754 5.142898 3.672156 40 H 12.027327 13.817569 6.619881 5.857552 4.552658 26 27 28 29 30 26 C 0.000000 27 P 1.777564 0.000000 28 H 3.340864 4.492022 0.000000 29 H 3.968494 5.479591 1.741619 0.000000 30 H 4.518479 6.133011 3.048146 2.488067 0.000000 31 H 3.975053 5.267066 2.514301 3.049463 1.745225 32 H 2.637745 4.413847 3.112430 2.573079 2.512237 33 H 3.159188 4.708391 3.818742 3.737125 2.395792 34 H 2.072717 2.894046 3.147757 4.168345 3.792235 35 H 1.077621 2.436643 3.622488 3.824563 4.684791 36 O 2.784079 1.458649 5.873894 6.695919 7.209767 37 O 2.626963 1.593304 4.411128 5.444083 6.683376 38 O 2.672749 1.598008 4.545420 5.875821 6.179391 39 H 3.388703 2.130896 5.464425 6.773588 6.906460 40 H 3.445422 2.141179 5.336613 6.342467 7.624539 31 32 33 34 35 31 H 0.000000 32 H 3.055575 0.000000 33 H 2.495197 1.744847 0.000000 34 H 2.612216 3.076069 2.541064 0.000000 35 H 4.521313 2.434218 3.449336 3.039811 0.000000 36 O 6.448768 5.256768 5.453742 3.957605 3.165396 37 O 5.878178 5.040819 5.724554 3.921726 2.924531 38 O 4.925776 5.031169 4.886486 2.508158 3.643466 39 H 5.619889 5.741664 5.424333 3.132229 4.330454 40 H 6.816553 5.899438 6.582291 4.767848 3.652378 36 37 38 39 40 36 O 0.000000 37 O 2.546292 0.000000 38 O 2.536880 2.535158 0.000000 39 H 2.528903 3.176027 0.951044 0.000000 40 H 2.596014 0.951365 3.047519 3.473981 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.036130 -0.745613 0.138378 2 6 0 -6.120035 -1.886206 1.142039 3 8 0 -7.033183 0.208712 0.347093 4 7 0 -0.420676 1.297405 -0.136642 5 6 0 -1.404293 0.454710 -0.488297 6 6 0 -2.697909 0.568121 0.045208 7 7 0 -3.264400 1.428711 0.963712 8 6 0 -4.483180 1.038873 1.049653 9 7 0 -4.781540 -0.030737 0.241992 10 6 0 -3.622700 -0.341191 -0.406494 11 7 0 -3.406820 -1.316643 -1.287160 12 6 0 -2.164889 -1.320833 -1.708641 13 7 0 -1.167575 -0.510768 -1.368379 14 1 0 -6.078869 -1.136506 -0.869942 15 1 0 -7.060571 -2.419051 1.029180 16 1 0 -5.313253 -2.590220 0.978561 17 6 0 0.955404 1.162207 -0.571356 18 1 0 -0.637649 1.949765 0.583027 19 1 0 -5.234637 1.487714 1.663082 20 1 0 -1.910472 -2.081620 -2.424590 21 1 0 -6.058133 -1.501711 2.154029 22 1 0 -7.881085 -0.213836 0.357739 23 6 0 1.753082 2.389699 -0.142283 24 6 0 3.218207 2.350818 -0.599798 25 6 0 4.029079 1.284539 0.084022 26 6 0 4.711987 0.334755 -0.534123 27 15 0 5.715375 -0.875139 0.295998 28 1 0 1.392603 0.256326 -0.164099 29 1 0 0.973832 1.063785 -1.649319 30 1 0 1.282969 3.277205 -0.555847 31 1 0 1.716349 2.491424 0.940997 32 1 0 3.269873 2.224898 -1.676649 33 1 0 3.671531 3.313361 -0.373419 34 1 0 4.041728 1.321814 1.160758 35 1 0 4.714181 0.266610 -1.609586 36 8 0 7.154963 -0.860356 0.061420 37 8 0 5.026862 -2.243619 -0.141983 38 8 0 5.356398 -0.702126 1.843522 39 1 0 6.146159 -0.657170 2.371482 40 1 0 5.649817 -2.961640 -0.180304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6509026 0.0737805 0.0706599 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.1218844968 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.47D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999604 0.028108 0.001139 -0.000793 Ang= 3.23 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40025801 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154640 -0.000098511 -0.000208644 2 6 0.000128129 -0.000056364 0.000005624 3 8 0.000078499 -0.000049554 0.000028448 4 7 0.000175979 -0.000399712 -0.000013140 5 6 -0.000452259 0.000112591 0.000025948 6 6 -0.000113092 0.000029811 0.000101215 7 7 0.000010699 -0.000167033 0.000002739 8 6 -0.000310610 -0.000004660 -0.000219106 9 7 0.000339656 0.000495578 0.000305065 10 6 -0.000110750 -0.000237548 -0.000067948 11 7 0.000135127 -0.000032166 0.000074202 12 6 -0.000172034 0.000064122 0.000072591 13 7 -0.000005626 0.000129845 -0.000129700 14 1 -0.000027767 -0.000035689 0.000031514 15 1 0.000011933 0.000034091 -0.000001748 16 1 -0.000018953 -0.000009807 -0.000011744 17 6 0.000386776 0.000023394 0.000021386 18 1 0.000223745 0.000075074 0.000043258 19 1 0.000062316 0.000043253 0.000019878 20 1 -0.000016364 0.000020718 -0.000028746 21 1 -0.000024894 0.000001148 -0.000043539 22 1 -0.000082394 0.000064450 -0.000007104 23 6 -0.000083091 -0.000189636 -0.000011015 24 6 0.000020016 0.000042061 0.000030777 25 6 0.000021848 0.000105965 -0.000001780 26 6 -0.000227357 -0.000680494 -0.000253830 27 15 0.000493085 0.000694197 0.000578566 28 1 -0.000097385 0.000123691 -0.000062592 29 1 -0.000009144 -0.000017026 0.000071280 30 1 0.000034752 0.000014143 -0.000019330 31 1 0.000021332 0.000041177 -0.000035047 32 1 0.000047687 -0.000023464 0.000051347 33 1 0.000030264 0.000007175 0.000006308 34 1 0.000006806 -0.000052416 0.000030334 35 1 -0.000070480 0.000049528 0.000003377 36 8 0.000055462 -0.000110812 0.000030971 37 8 -0.000161794 0.000126192 0.000025934 38 8 -0.000152886 -0.000017751 -0.000351552 39 1 0.000061810 -0.000050994 -0.000036896 40 1 -0.000054399 -0.000064566 -0.000057302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694197 RMS 0.000171970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783954 RMS 0.000099434 Search for a local minimum. Step number 32 out of a maximum of 216 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 31 32 DE= -8.34D-05 DEPred=-1.24D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 1.8062D+00 1.6147D+00 Trust test= 6.74D-01 RLast= 5.38D-01 DXMaxT set to 1.61D+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 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00108 0.00131 0.00220 0.00259 Eigenvalues --- 0.00284 0.00302 0.00382 0.01342 0.01409 Eigenvalues --- 0.01619 0.01723 0.01877 0.02042 0.02117 Eigenvalues --- 0.02227 0.02417 0.02593 0.02735 0.03064 Eigenvalues --- 0.03141 0.03252 0.03344 0.03444 0.04032 Eigenvalues --- 0.04712 0.04792 0.05147 0.05388 0.05462 Eigenvalues --- 0.05599 0.05635 0.05695 0.06452 0.07855 Eigenvalues --- 0.08373 0.08593 0.09310 0.09615 0.10628 Eigenvalues --- 0.12225 0.12706 0.12925 0.13084 0.14638 Eigenvalues --- 0.15123 0.15613 0.15917 0.15957 0.15984 Eigenvalues --- 0.16000 0.16040 0.16095 0.16176 0.16323 Eigenvalues --- 0.16654 0.18836 0.19437 0.20647 0.21050 Eigenvalues --- 0.21616 0.21787 0.22053 0.22143 0.22509 Eigenvalues --- 0.22772 0.23831 0.24560 0.24880 0.25090 Eigenvalues --- 0.26045 0.27413 0.28108 0.28252 0.28794 Eigenvalues --- 0.28975 0.32493 0.33630 0.33694 0.33745 Eigenvalues --- 0.33771 0.33793 0.33821 0.33839 0.33844 Eigenvalues --- 0.33925 0.34091 0.35745 0.38252 0.38460 Eigenvalues --- 0.38485 0.38489 0.38727 0.40605 0.41221 Eigenvalues --- 0.41478 0.42121 0.43596 0.44383 0.46183 Eigenvalues --- 0.48842 0.49645 0.49720 0.51179 0.52749 Eigenvalues --- 0.56564 0.58926 0.59868 0.62093 0.64486 Eigenvalues --- 0.66644 0.68387 0.69951 0.81805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.04279847D-05. 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=T Rises=F RFO-DIIS coefs: 0.66431 0.08983 -2.00000 1.53071 1.13622 RFO-DIIS coefs: -0.42108 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02637724 RMS(Int)= 0.00032215 Iteration 2 RMS(Cart)= 0.00055756 RMS(Int)= 0.00022830 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87545 0.00001 -0.00016 -0.00014 -0.00030 2.87514 R2 2.63778 -0.00000 -0.00014 -0.00039 -0.00053 2.63725 R3 2.73572 -0.00004 0.00040 0.00093 0.00133 2.73705 R4 2.04521 -0.00003 0.00009 0.00020 0.00029 2.04550 R5 2.05387 -0.00001 -0.00001 0.00012 0.00011 2.05398 R6 2.04689 -0.00001 -0.00011 -0.00012 -0.00022 2.04667 R7 2.04911 -0.00003 -0.00007 0.00003 -0.00004 2.04906 R8 1.79036 -0.00010 -0.00017 0.00004 -0.00013 1.79023 R9 2.53625 -0.00078 -0.00204 0.00225 0.00022 2.53646 R10 2.73903 -0.00009 -0.00025 0.00019 -0.00006 2.73896 R11 1.88080 -0.00011 -0.00049 0.00055 0.00006 1.88086 R12 2.65298 -0.00008 -0.00006 0.00013 0.00006 2.65305 R13 2.50895 -0.00002 0.00059 -0.00121 -0.00061 2.50833 R14 2.60835 -0.00002 -0.00009 -0.00012 -0.00019 2.60816 R15 2.59528 -0.00000 -0.00006 -0.00019 -0.00024 2.59503 R16 2.42356 -0.00014 -0.00011 0.00041 0.00031 2.42387 R17 2.59478 0.00011 0.00028 -0.00030 -0.00003 2.59475 R18 2.01983 -0.00002 -0.00019 -0.00017 -0.00036 2.01947 R19 2.57712 -0.00018 -0.00031 0.00011 -0.00021 2.57691 R20 2.51673 0.00003 0.00017 0.00012 0.00028 2.51702 R21 2.47839 0.00009 0.00032 -0.00048 -0.00016 2.47823 R22 2.51171 -0.00012 -0.00034 0.00046 0.00012 2.51183 R23 2.03188 0.00002 0.00008 -0.00011 -0.00003 2.03185 R24 2.88276 -0.00006 -0.00007 0.00008 0.00001 2.88277 R25 2.05070 0.00004 -0.00135 0.00053 -0.00083 2.04987 R26 2.04583 -0.00006 0.00149 -0.00054 0.00095 2.04677 R27 2.90147 -0.00004 -0.00021 0.00014 -0.00007 2.90140 R28 2.05251 -0.00003 0.00045 -0.00018 0.00027 2.05279 R29 2.05728 -0.00003 -0.00051 0.00013 -0.00038 2.05690 R30 2.84219 -0.00002 -0.00001 0.00002 0.00001 2.84220 R31 2.05114 -0.00003 -0.00006 0.00008 0.00002 2.05117 R32 2.05558 -0.00003 -0.00005 0.00002 -0.00003 2.05556 R33 2.50027 -0.00002 -0.00007 0.00000 -0.00007 2.50020 R34 2.03610 0.00001 -0.00002 -0.00003 -0.00005 2.03604 R35 3.35911 0.00065 0.00155 0.00128 0.00283 3.36194 R36 2.03641 -0.00003 -0.00007 -0.00003 -0.00010 2.03631 R37 2.75645 -0.00012 -0.00002 0.00007 0.00006 2.75651 R38 3.01091 -0.00021 -0.00033 0.00044 0.00011 3.01102 R39 3.01980 -0.00038 -0.00113 0.00008 -0.00105 3.01874 R40 1.79782 -0.00006 -0.00012 0.00011 -0.00001 1.79781 R41 1.79721 -0.00008 -0.00009 0.00008 -0.00001 1.79720 A1 1.95462 0.00001 0.00042 0.00063 0.00105 1.95567 A2 1.95059 0.00005 -0.00023 -0.00035 -0.00057 1.95002 A3 1.91943 -0.00004 -0.00037 -0.00008 -0.00046 1.91897 A4 1.84493 -0.00003 -0.00021 -0.00066 -0.00086 1.84406 A5 1.93695 0.00001 -0.00048 -0.00042 -0.00090 1.93605 A6 1.85382 0.00000 0.00088 0.00087 0.00175 1.85557 A7 1.92487 0.00006 0.00023 -0.00029 -0.00006 1.92481 A8 1.92472 -0.00004 -0.00044 0.00006 -0.00038 1.92433 A9 1.92479 -0.00005 -0.00057 -0.00029 -0.00086 1.92393 A10 1.88624 -0.00001 0.00009 -0.00017 -0.00008 1.88616 A11 1.89669 0.00001 0.00055 0.00032 0.00087 1.89755 A12 1.90583 0.00002 0.00018 0.00038 0.00056 1.90639 A13 1.91349 0.00001 -0.00010 -0.00005 -0.00015 1.91334 A14 2.16354 -0.00028 -0.00043 0.00053 0.00199 2.16553 A15 2.02777 0.00003 0.00260 -0.00283 0.00167 2.02944 A16 2.07713 0.00024 0.00373 -0.00329 0.00231 2.07945 A17 2.12353 0.00005 0.00111 -0.00142 -0.00030 2.12323 A18 2.09394 -0.00023 -0.00147 0.00137 -0.00009 2.09385 A19 2.06569 0.00018 0.00036 0.00004 0.00040 2.06609 A20 2.32050 0.00006 0.00035 0.00003 0.00038 2.32088 A21 2.02863 -0.00011 -0.00037 0.00003 -0.00035 2.02828 A22 1.93405 0.00005 0.00003 -0.00006 -0.00002 1.93403 A23 1.81842 -0.00007 0.00002 -0.00003 -0.00001 1.81841 A24 1.98653 0.00006 -0.00008 -0.00000 -0.00011 1.98642 A25 2.18822 0.00001 0.00040 -0.00025 0.00017 2.18839 A26 2.10822 -0.00007 -0.00029 0.00026 -0.00002 2.10821 A27 2.23327 0.00011 0.00148 0.00083 0.00242 2.23569 A28 2.20180 -0.00007 -0.00096 -0.00109 -0.00194 2.19986 A29 1.84667 -0.00003 -0.00001 -0.00009 -0.00005 1.84662 A30 1.83908 -0.00000 0.00006 0.00016 0.00020 1.83928 A31 2.20593 0.00004 0.00035 -0.00024 0.00013 2.20606 A32 2.23816 -0.00003 -0.00042 0.00007 -0.00033 2.23783 A33 1.94803 -0.00004 -0.00023 0.00021 -0.00002 1.94801 A34 2.24762 0.00005 0.00021 -0.00033 -0.00012 2.24750 A35 2.02674 0.00001 -0.00003 0.00033 0.00030 2.02704 A36 2.00882 -0.00006 -0.00018 -0.00000 -0.00018 2.00864 A37 2.07044 -0.00011 -0.00032 0.00029 -0.00003 2.07041 A38 1.91455 -0.00014 -0.00056 0.00047 -0.00008 1.91447 A39 1.92602 0.00017 -0.00390 0.00107 -0.00283 1.92319 A40 1.89998 0.00000 0.00547 -0.00206 0.00341 1.90339 A41 1.93422 -0.00002 0.00011 -0.00010 0.00002 1.93425 A42 1.92231 0.00001 -0.00073 0.00018 -0.00054 1.92176 A43 1.86600 -0.00001 -0.00029 0.00039 0.00009 1.86609 A44 1.97663 -0.00005 -0.00032 -0.00012 -0.00045 1.97618 A45 1.90083 -0.00001 0.00108 -0.00046 0.00062 1.90144 A46 1.91497 0.00003 -0.00102 0.00038 -0.00064 1.91433 A47 1.89679 0.00004 -0.00143 0.00089 -0.00053 1.89626 A48 1.90823 -0.00002 0.00111 -0.00019 0.00092 1.90915 A49 1.86285 0.00001 0.00064 -0.00052 0.00012 1.86297 A50 1.97897 0.00006 0.00002 -0.00028 -0.00026 1.97871 A51 1.92196 -0.00005 -0.00012 0.00016 0.00004 1.92200 A52 1.88941 -0.00002 0.00000 0.00026 0.00027 1.88968 A53 1.92108 0.00000 0.00004 -0.00003 0.00002 1.92110 A54 1.88392 -0.00003 -0.00012 0.00002 -0.00010 1.88382 A55 1.86428 0.00003 0.00018 -0.00013 0.00005 1.86433 A56 2.18313 0.00002 -0.00019 0.00012 -0.00006 2.18307 A57 2.02212 -0.00006 -0.00019 0.00000 -0.00019 2.02194 A58 2.07792 0.00004 0.00037 -0.00012 0.00025 2.07817 A59 2.16733 -0.00012 -0.00032 0.00001 -0.00030 2.16702 A60 2.10913 0.00007 0.00025 0.00044 0.00069 2.10982 A61 2.00631 0.00005 0.00003 -0.00039 -0.00036 2.00594 A62 2.06587 -0.00005 -0.00023 -0.00105 -0.00128 2.06459 A63 1.78473 0.00007 0.00138 0.00046 0.00184 1.78657 A64 1.82528 -0.00007 -0.00146 0.00081 -0.00066 1.82463 A65 1.97249 -0.00006 -0.00166 0.00044 -0.00122 1.97127 A66 1.95665 0.00000 0.00075 0.00038 0.00113 1.95777 A67 1.83602 0.00014 0.00146 -0.00106 0.00040 1.83642 A68 1.95664 -0.00004 -0.00090 -0.00055 -0.00145 1.95519 A69 1.93496 -0.00004 0.00034 0.00013 0.00046 1.93543 D1 1.09645 0.00000 0.00025 0.00104 0.00129 1.09773 D2 -3.10479 0.00001 0.00022 0.00069 0.00091 -3.10388 D3 -0.99852 -0.00002 -0.00021 0.00101 0.00080 -0.99772 D4 -3.12034 0.00000 0.00012 0.00039 0.00051 -3.11983 D5 -1.03838 0.00001 0.00009 0.00004 0.00013 -1.03825 D6 1.06788 -0.00002 -0.00034 0.00036 0.00002 1.06790 D7 -1.06588 0.00001 0.00084 0.00120 0.00204 -1.06384 D8 1.01607 0.00002 0.00081 0.00085 0.00166 1.01773 D9 3.12234 -0.00001 0.00038 0.00117 0.00155 3.12389 D10 -0.93740 0.00004 0.00291 0.01320 0.01611 -0.92128 D11 -3.06550 -0.00000 0.00307 0.01369 0.01676 -3.04873 D12 1.21509 0.00001 0.00238 0.01324 0.01562 1.23070 D13 -1.54333 -0.00013 -0.03235 -0.01996 -0.05231 -1.59564 D14 1.53231 -0.00001 -0.01365 -0.02789 -0.04155 1.49076 D15 0.58736 -0.00011 -0.03210 -0.01983 -0.05192 0.53544 D16 -2.62018 0.00001 -0.01340 -0.02776 -0.04116 -2.66134 D17 2.64644 -0.00012 -0.03232 -0.02021 -0.05253 2.59390 D18 -0.56111 0.00001 -0.01362 -0.02814 -0.04177 -0.60288 D19 3.05129 0.00000 0.03623 -0.01841 0.01781 3.06910 D20 -0.09829 0.00001 0.03950 -0.02026 0.01923 -0.07906 D21 0.09567 0.00002 -0.04152 0.01689 -0.02462 0.07105 D22 -3.05391 0.00004 -0.03825 0.01504 -0.02319 -3.07710 D23 3.00744 -0.00006 0.04143 -0.01791 0.02358 3.03102 D24 -1.13985 -0.00007 0.03865 -0.01701 0.02169 -1.11815 D25 0.90291 0.00002 0.03926 -0.01715 0.02219 0.92510 D26 -0.32504 -0.00010 0.12123 -0.05409 0.06708 -0.25796 D27 1.81085 -0.00012 0.11845 -0.05319 0.06519 1.87605 D28 -2.42957 -0.00003 0.11907 -0.05332 0.06568 -2.36389 D29 -0.01763 0.00002 0.00727 -0.00350 0.00377 -0.01386 D30 3.12597 0.00000 0.00548 -0.00247 0.00300 3.12897 D31 3.13183 0.00001 0.00405 -0.00168 0.00237 3.13420 D32 -0.00776 -0.00001 0.00226 -0.00066 0.00159 -0.00616 D33 -3.12861 -0.00001 -0.00600 0.00291 -0.00309 -3.13170 D34 0.00525 0.00000 -0.00284 0.00112 -0.00172 0.00354 D35 -3.13994 0.00003 -0.00081 0.00012 -0.00069 -3.14063 D36 -0.00027 0.00004 0.00091 -0.00087 0.00005 -0.00022 D37 -3.13871 -0.00003 -0.00087 0.00059 -0.00028 -3.13898 D38 0.00897 0.00001 -0.00051 -0.00004 -0.00055 0.00842 D39 0.00446 -0.00004 -0.00227 0.00139 -0.00088 0.00357 D40 -3.13105 -0.00000 -0.00191 0.00076 -0.00116 -3.13221 D41 -0.00422 -0.00002 0.00086 -0.00002 0.00084 -0.00338 D42 -3.12395 -0.00002 -0.00088 -0.00037 -0.00126 -3.12522 D43 3.09336 0.00010 0.01338 -0.00582 0.00755 3.10091 D44 0.00710 -0.00001 -0.00229 0.00087 -0.00141 0.00568 D45 -0.06898 0.00010 0.01505 -0.00549 0.00955 -0.05943 D46 3.12795 -0.00000 -0.00063 0.00121 0.00059 3.12853 D47 -3.09414 -0.00008 -0.01271 0.00514 -0.00759 -3.10174 D48 0.04122 -0.00012 -0.01308 0.00578 -0.00731 0.03390 D49 -0.00658 0.00003 0.00263 -0.00132 0.00131 -0.00527 D50 3.12878 -0.00001 0.00226 -0.00068 0.00159 3.13037 D51 -0.00657 -0.00001 -0.00060 0.00023 -0.00036 -0.00693 D52 -3.14070 0.00004 -0.00016 -0.00054 -0.00070 -3.14140 D53 0.00355 0.00000 -0.00003 0.00029 0.00026 0.00381 D54 -3.14149 0.00001 0.00115 -0.00132 -0.00017 3.14152 D55 -0.00330 0.00000 0.00180 -0.00100 0.00080 -0.00250 D56 -3.14148 -0.00001 0.00064 0.00060 0.00124 -3.14024 D57 -3.11132 0.00004 -0.00172 -0.00140 -0.00312 -3.11444 D58 -0.99877 0.00005 -0.00298 -0.00068 -0.00366 -1.00243 D59 1.03443 0.00007 -0.00217 -0.00135 -0.00353 1.03090 D60 1.04085 -0.00006 0.00348 -0.00300 0.00048 1.04133 D61 -3.12978 -0.00005 0.00222 -0.00228 -0.00006 -3.12984 D62 -1.09658 -0.00003 0.00303 -0.00295 0.00007 -1.09651 D63 -1.02038 -0.00004 0.00423 -0.00354 0.00069 -1.01968 D64 1.09217 -0.00003 0.00297 -0.00281 0.00016 1.09233 D65 3.12537 -0.00001 0.00377 -0.00349 0.00029 3.12566 D66 -1.18495 -0.00002 0.00019 -0.00348 -0.00329 -1.18824 D67 0.97615 -0.00001 0.00017 -0.00359 -0.00342 0.97272 D68 3.00840 -0.00001 0.00032 -0.00350 -0.00319 3.00522 D69 2.98341 0.00000 0.00004 -0.00344 -0.00341 2.98000 D70 -1.13868 0.00001 0.00002 -0.00356 -0.00354 -1.14222 D71 0.89358 0.00001 0.00017 -0.00347 -0.00330 0.89028 D72 0.95623 -0.00003 -0.00054 -0.00322 -0.00375 0.95248 D73 3.11732 -0.00002 -0.00055 -0.00333 -0.00388 3.11344 D74 -1.13360 -0.00002 -0.00041 -0.00324 -0.00365 -1.13725 D75 2.16705 0.00001 0.00447 -0.00219 0.00228 2.16933 D76 -0.97925 0.00001 0.00423 -0.00235 0.00188 -0.97737 D77 0.00548 0.00003 0.00458 -0.00218 0.00239 0.00788 D78 -3.14082 0.00003 0.00433 -0.00234 0.00200 -3.13883 D79 -2.02317 0.00001 0.00441 -0.00203 0.00238 -2.02079 D80 1.11371 0.00001 0.00417 -0.00218 0.00199 1.11570 D81 3.09701 -0.00001 -0.00135 0.00220 0.00085 3.09786 D82 -0.01192 0.00001 0.00009 -0.00018 -0.00009 -0.01201 D83 -0.03974 -0.00001 -0.00110 0.00236 0.00126 -0.03847 D84 3.13452 0.00000 0.00034 -0.00002 0.00032 3.13484 D85 -2.01125 -0.00002 -0.00046 -0.00967 -0.01013 -2.02138 D86 2.09220 0.00004 0.00074 -0.00995 -0.00921 2.08299 D87 0.18120 -0.00011 -0.00086 -0.00922 -0.01008 0.17112 D88 1.09941 -0.00003 -0.00181 -0.00740 -0.00922 1.09019 D89 -1.08032 0.00003 -0.00062 -0.00768 -0.00830 -1.08862 D90 -2.99132 -0.00012 -0.00221 -0.00695 -0.00917 -3.00049 D91 2.61920 -0.00006 -0.01539 -0.00364 -0.01903 2.60018 D92 0.37900 -0.00001 -0.01507 -0.00293 -0.01800 0.36101 D93 -1.76115 -0.00007 -0.01600 -0.00294 -0.01894 -1.78009 D94 -2.30539 0.00005 -0.01414 0.00933 -0.00481 -2.31020 D95 -0.04590 -0.00006 -0.01501 0.00885 -0.00616 -0.05206 D96 2.10443 -0.00004 -0.01564 0.00891 -0.00673 2.09770 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.117174 0.001800 NO RMS Displacement 0.026452 0.001200 NO Predicted change in Energy=-1.173465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.707462 -4.141207 2.032445 2 6 0 7.650683 -3.350206 2.926588 3 8 0 6.241700 -5.299243 2.656663 4 7 0 2.557236 -0.469226 -0.220586 5 6 0 3.776736 -1.029786 -0.206551 6 6 0 4.140269 -1.978723 0.762154 7 7 0 3.472031 -2.529753 1.836732 8 6 0 4.321334 -3.340626 2.352851 9 7 0 5.524583 -3.377670 1.692415 10 6 0 5.410399 -2.491183 0.662552 11 7 0 6.323255 -2.168802 -0.252242 12 6 0 5.866460 -1.275246 -1.096476 13 7 0 4.670906 -0.695249 -1.128727 14 1 0 7.196887 -4.376797 1.096163 15 1 0 8.538874 -3.935926 3.148955 16 1 0 7.964006 -2.440493 2.429342 17 6 0 2.154533 0.576162 -1.140230 18 1 0 1.949998 -0.716390 0.528286 19 1 0 4.145346 -3.961809 3.204432 20 1 0 6.546227 -0.961691 -1.868274 21 1 0 7.158786 -3.096298 3.858958 22 1 0 6.975698 -5.804940 2.977574 23 6 0 0.664907 0.860442 -0.974887 24 6 0 0.142323 1.933226 -1.940991 25 6 0 0.680592 3.307960 -1.653821 26 6 0 1.322632 4.070249 -2.523970 27 15 0 1.893434 5.719189 -2.177205 28 1 0 2.739794 1.472933 -0.967183 29 1 0 2.362102 0.254966 -2.153575 30 1 0 0.109826 -0.058125 -1.142635 31 1 0 0.461667 1.166935 0.049571 32 1 0 0.364291 1.652862 -2.965827 33 1 0 -0.941159 1.972639 -1.853109 34 1 0 0.513134 3.679079 -0.656285 35 1 0 1.511446 3.725818 -3.527399 36 8 0 1.312804 6.824678 -2.931202 37 8 0 3.467731 5.585678 -2.383529 38 8 0 1.690028 5.891168 -0.602119 39 1 0 1.259488 6.715649 -0.403781 40 1 0 3.856552 6.395755 -2.696074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521460 0.000000 3 O 1.395575 2.420091 0.000000 4 N 5.981971 6.644393 6.721823 0.000000 5 C 4.825268 5.496215 5.701080 1.342239 0.000000 6 C 3.588936 4.346119 4.362457 2.397989 1.403933 7 N 3.619820 4.395686 4.001678 3.052078 2.552989 8 C 2.537164 3.378437 2.759763 4.240231 3.491004 9 N 1.448383 2.458504 2.266379 4.574251 3.489069 10 C 2.506303 3.298886 3.542984 3.606770 2.357940 11 N 3.042662 3.641805 4.274113 4.131884 2.790019 12 C 4.325641 4.865589 5.515380 3.516790 2.284549 13 N 5.100510 5.689767 6.163874 2.311582 1.327352 14 H 1.082434 2.147155 2.049011 6.207198 4.959535 15 H 2.154717 1.086922 2.716246 7.691022 6.510226 16 H 2.151478 1.083052 3.345215 6.335707 5.145023 17 C 7.283448 7.884354 8.101958 1.449397 2.466245 18 H 6.051887 6.722102 6.629573 0.995308 1.993784 19 H 2.823150 3.569124 2.546268 5.143052 4.513030 20 H 5.034971 5.469509 6.275520 4.343898 3.230486 21 H 2.152133 1.084318 2.671989 6.687185 5.677773 22 H 1.932156 2.546355 0.947347 7.630261 6.570701 23 C 8.400775 9.041689 9.068104 2.432673 3.721126 24 C 9.787134 10.391509 10.519004 3.816199 4.999668 25 C 10.266538 10.672089 11.117110 4.454558 5.522385 26 C 10.825217 11.172106 11.782342 5.238001 6.115832 27 P 11.752593 11.893214 12.793731 6.524222 7.278665 28 H 7.500581 7.908283 8.441444 2.088711 2.813789 29 H 7.465338 8.171561 8.308966 2.073398 2.728127 30 H 8.383406 9.179373 8.916494 2.647450 3.907250 31 H 8.433156 8.964583 9.056334 2.672343 3.985080 32 H 9.939305 10.622747 10.699911 4.104706 5.143440 33 H 10.534612 11.180247 11.171919 4.567998 5.829600 34 H 10.332272 10.639193 11.153580 4.645064 5.746891 35 H 10.945343 11.376040 11.919297 5.443076 6.226984 36 O 13.190556 13.342064 14.230520 7.880170 8.671059 37 O 11.162840 11.204662 12.311781 6.493781 6.971304 38 O 11.522331 11.549206 12.512501 6.430570 7.239504 39 H 12.388985 12.379829 13.362125 7.303433 8.146606 40 H 11.895972 11.874069 13.081044 7.412438 7.832161 6 7 8 9 10 6 C 0.000000 7 N 1.380180 0.000000 8 C 2.101876 1.282656 0.000000 9 N 2.176870 2.225479 1.373082 0.000000 10 C 1.373232 2.266596 2.182825 1.363640 0.000000 11 N 2.414655 3.552968 3.488176 2.425064 1.331948 12 C 2.632322 3.988833 4.307095 3.509271 2.186476 13 N 2.346127 3.687365 4.386526 3.985348 2.642142 14 H 3.899389 4.223099 3.304802 2.037246 2.633457 15 H 5.373564 5.419608 4.333107 3.393982 4.249334 16 H 4.196869 4.531776 3.753019 2.715170 3.105644 17 C 3.753618 4.499424 5.677840 5.917255 4.822790 18 H 2.538792 2.704978 3.979809 4.606003 3.891311 19 H 3.146010 2.091588 1.068659 2.128311 3.197539 20 H 3.707039 5.063257 5.331733 4.422581 3.167733 21 H 4.466611 4.242938 3.221675 2.728314 3.693241 22 H 5.252398 4.929914 3.675428 3.106285 4.334797 23 C 4.812101 5.222890 6.487856 6.978005 6.036084 24 C 6.212400 6.728769 7.982150 8.389040 7.355710 25 C 6.764267 7.352210 8.573920 8.908378 7.833692 26 C 7.438262 8.197296 9.364649 9.534453 8.361588 27 P 8.540840 9.308529 10.416158 10.531479 9.372486 28 H 4.106807 4.941620 6.057577 6.193291 5.049989 29 H 4.080775 4.990908 6.088904 6.163520 4.976347 30 H 4.854007 5.127378 6.382008 6.955320 6.105289 31 H 4.892347 5.091340 6.365550 6.998964 6.184459 32 H 6.429950 7.086388 8.299484 8.581030 7.470037 33 H 6.947933 7.304979 8.579902 9.110563 8.160671 34 H 6.868682 7.315723 8.534256 8.968206 7.987157 35 H 7.606100 8.470535 9.612878 9.685622 8.450363 36 O 9.956671 10.719181 11.845077 11.966822 10.793082 37 O 8.219963 9.147177 10.141047 10.059104 8.848066 38 O 8.354645 8.946253 10.043985 10.289803 9.257665 39 H 9.233115 9.766919 10.867501 11.156172 10.155437 40 H 9.064862 10.017928 10.977467 10.842556 9.626655 11 12 13 14 15 11 N 0.000000 12 C 1.311425 0.000000 13 N 2.381143 1.329205 0.000000 14 H 2.730691 4.024590 4.988438 0.000000 15 H 4.427171 5.678443 6.615266 2.491837 0.000000 16 H 3.155435 4.264844 5.152693 2.472875 1.756313 17 C 5.069674 4.148256 2.819353 7.413406 8.917167 18 H 4.673768 4.276780 3.185825 6.422687 7.787594 19 H 4.461700 5.355153 5.451871 3.732146 4.393955 20 H 2.029382 1.075208 2.033409 4.568829 6.163547 21 H 4.296548 5.435317 6.068903 3.045351 1.764575 22 H 4.907025 6.192449 6.948577 2.372387 2.442561 23 C 6.458750 5.624242 4.300218 8.624656 10.100030 24 C 7.608051 6.616135 5.298747 9.940200 11.439256 25 C 7.987427 6.943315 5.676619 10.444137 11.717216 26 C 8.312204 7.159498 5.988957 10.907100 12.180110 27 P 9.249281 8.116343 7.068145 11.864674 12.874437 28 H 5.158930 4.164761 2.907972 7.638220 8.934634 29 H 5.018013 3.967308 2.698851 7.442391 9.156032 30 H 6.622270 5.884075 4.605385 8.595905 10.222717 31 H 6.751034 6.040650 4.751191 8.785870 10.044235 32 H 7.581419 6.507084 5.237890 9.977019 11.638253 33 H 8.513872 7.580562 6.256007 10.735052 12.239396 34 H 8.253391 7.307338 6.053512 10.613235 11.699601 35 H 8.284123 7.063014 5.939835 10.924923 12.355597 36 O 10.637862 9.471576 8.430602 13.278371 14.316948 37 O 8.533954 7.381238 6.517070 11.192220 12.123772 38 O 9.303350 8.309299 7.248712 11.774581 12.551854 39 H 10.227325 9.249779 8.190526 12.670631 13.381609 40 H 9.241676 8.089666 7.307673 11.899025 12.760570 16 17 18 19 20 16 H 0.000000 17 C 7.456007 0.000000 18 H 6.538719 2.120489 0.000000 19 H 4.182981 6.590342 4.744898 0.000000 20 H 4.760930 4.709779 5.189316 6.363748 0.000000 21 H 1.766993 7.970031 6.624863 3.202863 6.142716 22 H 3.549199 8.995466 7.559763 3.385187 6.864674 23 C 8.704126 1.525497 2.529306 7.268719 6.221595 24 C 9.970354 2.555745 4.047899 8.789256 7.028216 25 C 10.137310 3.146267 4.750618 9.405141 7.258208 26 C 10.537216 3.849083 5.711547 10.261397 7.282603 27 P 11.164790 5.253020 6.981373 11.302869 8.147275 28 H 7.358239 1.084746 2.766467 6.993881 4.607417 29 H 7.723339 1.083106 2.881969 7.047652 4.366756 30 H 8.951137 2.140830 2.571288 7.100786 6.539896 31 H 8.658057 2.151845 2.447695 7.058800 6.725404 32 H 10.179345 2.774356 4.509617 9.159312 6.801238 33 H 10.822065 3.470108 4.610934 9.309615 8.041858 34 H 10.123525 3.543513 4.773671 9.299530 7.707391 35 H 10.730409 4.004056 6.031096 10.552468 7.076331 36 O 12.602274 6.554390 8.321164 12.728613 9.441720 37 O 10.382661 5.325930 7.106212 11.083275 7.253321 38 O 10.861360 5.362333 6.708593 10.844333 8.493968 39 H 11.696670 6.247941 7.522018 11.634238 9.435884 40 H 11.010012 6.259807 8.038287 11.923863 7.877285 21 22 23 24 25 21 H 0.000000 22 H 2.854313 0.000000 23 C 9.010678 9.993766 0.000000 24 C 10.400302 11.435319 1.535355 0.000000 25 C 10.647640 12.005129 2.539988 1.504026 0.000000 26 C 11.232179 12.638967 3.624240 2.509953 1.323050 27 P 11.911003 13.609067 5.153860 4.178003 2.749354 28 H 7.981039 9.299001 2.163414 2.811944 2.842378 29 H 8.389857 9.183487 2.153225 2.790908 3.521080 30 H 9.161564 9.856074 1.086287 2.145672 3.452189 31 H 8.805566 9.980624 1.088467 2.156739 2.744715 32 H 10.737661 11.604030 2.163825 1.085431 2.135592 33 H 11.132427 12.103836 2.141892 1.087754 2.110184 34 H 10.509892 12.038118 2.840643 2.199085 1.077427 35 H 11.532215 12.767461 3.929672 2.757639 2.091703 36 O 13.368153 15.049560 6.310233 5.126094 3.794562 37 O 11.312349 13.068797 5.671680 4.959293 3.672686 38 O 11.427294 13.324843 5.147623 4.455701 2.966142 39 H 12.216667 14.172994 5.912963 5.146129 3.675604 40 H 11.998844 13.812180 6.617308 5.854897 4.550549 26 27 28 29 30 26 C 0.000000 27 P 1.779063 0.000000 28 H 3.343350 4.495684 0.000000 29 H 3.971658 5.484336 1.741729 0.000000 30 H 4.519121 6.134244 3.048221 2.488528 0.000000 31 H 3.974117 5.266071 2.513422 3.049130 1.745256 32 H 2.637691 4.415339 3.109657 2.570041 2.513216 33 H 3.158287 4.709204 3.818899 3.735266 2.394440 34 H 2.072812 2.894905 3.149881 4.169545 3.790236 35 H 1.077568 2.437718 3.624781 3.828553 4.687202 36 O 2.784387 1.458680 5.876636 6.698271 7.212427 37 O 2.630152 1.593363 4.410284 5.449017 6.683402 38 O 2.672871 1.597450 4.555884 5.884341 6.179262 39 H 3.390771 2.130692 5.476751 6.783654 6.910256 40 H 3.443595 2.140280 5.335765 6.343262 7.622578 31 32 33 34 35 31 H 0.000000 32 H 3.055852 0.000000 33 H 2.497453 1.744877 0.000000 34 H 2.609933 3.075986 2.541515 0.000000 35 H 4.521574 2.434846 3.448500 3.040084 0.000000 36 O 6.451317 5.258189 5.457556 3.963522 3.161937 37 O 5.872112 5.043556 5.724833 3.917670 2.931650 38 O 4.924626 5.030698 4.882929 2.506262 3.643885 39 H 5.624080 5.744324 5.425822 3.137126 4.331231 40 H 6.812076 5.896074 6.579710 4.766499 3.649546 36 37 38 39 40 36 O 0.000000 37 O 2.545344 0.000000 38 O 2.537394 2.535149 0.000000 39 H 2.530333 3.173732 0.951037 0.000000 40 H 2.590350 0.951362 3.055010 3.478747 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.037934 -0.740743 0.132417 2 6 0 -6.107702 -1.894618 1.121631 3 8 0 -7.034945 0.208152 0.363065 4 7 0 -0.422257 1.301324 -0.147082 5 6 0 -1.402259 0.448277 -0.483995 6 6 0 -2.700282 0.575005 0.035720 7 7 0 -3.276133 1.461687 0.922899 8 6 0 -4.495026 1.071982 1.010292 9 7 0 -4.784084 -0.022804 0.233604 10 6 0 -3.619447 -0.349364 -0.396073 11 7 0 -3.394725 -1.349942 -1.246031 12 6 0 -2.149768 -1.363365 -1.658026 13 7 0 -1.156908 -0.541087 -1.334187 14 1 0 -6.090949 -1.118891 -0.880429 15 1 0 -7.047255 -2.429723 1.010721 16 1 0 -5.299956 -2.593040 0.940649 17 6 0 0.953951 1.170040 -0.582475 18 1 0 -0.650890 1.987148 0.537032 19 1 0 -5.252232 1.536703 1.604182 20 1 0 -1.887905 -2.144267 -2.349178 21 1 0 -6.037011 -1.522370 2.137594 22 1 0 -7.880182 -0.218765 0.391043 23 6 0 1.751288 2.393834 -0.142334 24 6 0 3.217561 2.356511 -0.596169 25 6 0 4.026186 1.287342 0.085811 26 6 0 4.712430 0.341224 -0.534181 27 15 0 5.712777 -0.873780 0.295361 28 1 0 1.388830 0.261335 -0.180221 29 1 0 0.976352 1.079357 -1.661546 30 1 0 1.283748 3.285082 -0.551115 31 1 0 1.710763 2.487487 0.941339 32 1 0 3.272063 2.234642 -1.673359 33 1 0 3.670708 3.317955 -0.364882 34 1 0 4.034276 1.319572 1.162725 35 1 0 4.719728 0.277933 -1.609864 36 8 0 7.151831 -0.863988 0.057090 37 8 0 5.020265 -2.241006 -0.140444 38 8 0 5.356687 -0.697920 1.842655 39 1 0 6.146974 -0.660233 2.370384 40 1 0 5.645356 -2.956146 -0.194542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6516708 0.0739149 0.0706321 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.4006418156 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003445 0.000133 -0.000187 Ang= 0.40 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40025486 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135815 -0.000019734 -0.000129740 2 6 0.000061515 -0.000040657 0.000018975 3 8 0.000066287 -0.000034717 0.000033187 4 7 0.000438616 -0.000787310 0.000086736 5 6 -0.001299227 0.000320209 0.000159001 6 6 -0.000055055 -0.000028563 0.000144879 7 7 0.000070416 -0.000148798 -0.000057776 8 6 -0.000232622 0.000076175 -0.000042757 9 7 0.000255307 0.000274395 0.000122619 10 6 -0.000127577 -0.000165917 -0.000057909 11 7 0.000169215 -0.000119319 0.000047958 12 6 -0.000188925 0.000217032 0.000087307 13 7 0.000145125 0.000265836 -0.000330911 14 1 -0.000009143 -0.000011128 0.000020962 15 1 -0.000006122 0.000018441 -0.000002679 16 1 -0.000014504 -0.000009831 -0.000004683 17 6 0.000522191 -0.000046788 0.000070665 18 1 0.000349006 0.000162605 -0.000053861 19 1 0.000053139 0.000008896 0.000009563 20 1 -0.000001908 -0.000028607 -0.000055035 21 1 -0.000010153 0.000006766 -0.000018187 22 1 -0.000057990 0.000028559 -0.000026485 23 6 -0.000021017 -0.000241088 -0.000057287 24 6 0.000003751 0.000052568 0.000029037 25 6 0.000007341 0.000059579 -0.000051457 26 6 0.000087286 0.000043635 0.000055437 27 15 0.000145996 0.000039421 0.000070134 28 1 -0.000077966 0.000202526 -0.000125032 29 1 0.000026352 -0.000020900 0.000106897 30 1 0.000039907 0.000007406 -0.000033677 31 1 -0.000013810 0.000091804 0.000003185 32 1 0.000021232 -0.000029792 0.000055805 33 1 0.000022360 -0.000012853 0.000019245 34 1 0.000015372 -0.000021780 0.000022842 35 1 -0.000050511 0.000000650 -0.000009356 36 8 0.000064738 -0.000092435 0.000058960 37 8 -0.000195696 0.000088861 -0.000017919 38 8 -0.000104332 -0.000015663 -0.000122333 39 1 0.000052349 -0.000038654 -0.000029900 40 1 -0.000015127 -0.000050828 0.000003591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299227 RMS 0.000184611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001452721 RMS 0.000132165 Search for a local minimum. Step number 33 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 DE= 3.14D-06 DEPred=-1.17D-05 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.81D-01 DXMaxT set to 8.07D-01 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 1 1 1 1 1 0 Eigenvalues --- -138.44139 0.00003 0.00073 0.00115 0.00201 Eigenvalues --- 0.00249 0.00271 0.00299 0.00306 0.01322 Eigenvalues --- 0.01365 0.01699 0.01748 0.01968 0.02073 Eigenvalues --- 0.02120 0.02230 0.02427 0.02593 0.02743 Eigenvalues --- 0.03094 0.03142 0.03223 0.03319 0.03458 Eigenvalues --- 0.04030 0.04722 0.04973 0.05149 0.05386 Eigenvalues --- 0.05450 0.05608 0.05637 0.05670 0.06453 Eigenvalues --- 0.07750 0.08358 0.08595 0.09340 0.09608 Eigenvalues --- 0.10459 0.12237 0.12375 0.12807 0.12956 Eigenvalues --- 0.14550 0.14941 0.15463 0.15935 0.15967 Eigenvalues --- 0.15991 0.16000 0.16032 0.16101 0.16149 Eigenvalues --- 0.16304 0.16653 0.18806 0.19434 0.20433 Eigenvalues --- 0.20954 0.21634 0.21765 0.22052 0.22130 Eigenvalues --- 0.22392 0.22857 0.23859 0.24624 0.24940 Eigenvalues --- 0.25213 0.26109 0.28005 0.28098 0.28220 Eigenvalues --- 0.28946 0.29981 0.32492 0.33252 0.33674 Eigenvalues --- 0.33732 0.33763 0.33790 0.33800 0.33821 Eigenvalues --- 0.33857 0.33874 0.34126 0.34405 0.38258 Eigenvalues --- 0.38457 0.38483 0.38489 0.38589 0.40586 Eigenvalues --- 0.41185 0.41488 0.42132 0.43518 0.44315 Eigenvalues --- 0.46177 0.48813 0.49644 0.49726 0.50952 Eigenvalues --- 0.52421 0.56314 0.58151 0.59866 0.62017 Eigenvalues --- 0.64789 0.67992 0.69175 0.70192 Eigenvalue 2 is 3.00D-05 Eigenvector: D26 D28 D27 D23 D25 1 -0.49279 -0.48367 -0.48289 -0.19119 -0.18207 D24 D20 D21 D19 D96 1 -0.18129 -0.16151 0.15231 -0.14177 0.13437 Use linear search instead of GDIIS. RFO step: Lambda=-1.38441394D+02 EMin=-1.38441394D+02 I= 1 Eig= -1.38D+02 Dot1= 8.84D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.84D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.00D-06. Quartic linear search produced a step of -0.63015. Iteration 1 RMS(Cart)= 0.23086481 RMS(Int)= 0.01813457 Iteration 2 RMS(Cart)= 0.05888365 RMS(Int)= 0.00253551 Iteration 3 RMS(Cart)= 0.00687585 RMS(Int)= 0.00025675 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00025674 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87514 0.00000 0.00019 0.00256 0.00276 2.87790 R2 2.63725 0.00001 0.00033 0.00331 0.00365 2.64090 R3 2.73705 -0.00008 -0.00084 -0.02993 -0.03077 2.70628 R4 2.04550 -0.00002 -0.00018 -0.00987 -0.01006 2.03545 R5 2.05398 -0.00002 -0.00007 -0.00668 -0.00675 2.04723 R6 2.04667 -0.00001 0.00014 -0.00413 -0.00398 2.04269 R7 2.04906 -0.00001 0.00003 -0.00665 -0.00663 2.04244 R8 1.79023 -0.00007 0.00008 -0.03290 -0.03281 1.75741 R9 2.53646 -0.00145 -0.00014 -0.43294 -0.43308 2.10339 R10 2.73896 -0.00017 0.00004 -0.05011 -0.05007 2.68889 R11 1.88086 -0.00029 -0.00004 -0.08197 -0.08201 1.79885 R12 2.65305 -0.00000 -0.00004 -0.01288 -0.01303 2.64002 R13 2.50833 0.00026 0.00039 0.07558 0.07601 2.58434 R14 2.60816 -0.00005 0.00012 -0.01496 -0.01491 2.59325 R15 2.59503 -0.00000 0.00015 0.00214 0.00212 2.59715 R16 2.42387 -0.00012 -0.00020 -0.05605 -0.05627 2.36760 R17 2.59475 0.00009 0.00002 0.03987 0.03995 2.63470 R18 2.01947 -0.00001 0.00023 -0.00294 -0.00271 2.01676 R19 2.57691 -0.00012 0.00014 -0.05322 -0.05303 2.52388 R20 2.51702 0.00008 -0.00018 0.02250 0.02227 2.53929 R21 2.47823 0.00017 0.00010 0.05217 0.05240 2.53063 R22 2.51183 -0.00012 -0.00007 -0.05108 -0.05100 2.46083 R23 2.03185 0.00003 0.00002 0.01042 0.01044 2.04229 R24 2.88277 -0.00008 -0.00000 -0.02588 -0.02589 2.85688 R25 2.04987 0.00011 0.00052 0.02285 0.02337 2.07324 R26 2.04677 -0.00009 -0.00060 -0.02569 -0.02628 2.02049 R27 2.90140 -0.00006 0.00004 -0.01908 -0.01904 2.88236 R28 2.05279 -0.00002 -0.00017 -0.00738 -0.00755 2.04523 R29 2.05690 0.00003 0.00024 0.00001 0.00025 2.05715 R30 2.84220 0.00001 -0.00001 -0.00131 -0.00132 2.84088 R31 2.05117 -0.00004 -0.00001 -0.01499 -0.01501 2.03616 R32 2.05556 -0.00002 0.00002 -0.00905 -0.00903 2.04653 R33 2.50020 -0.00003 0.00004 -0.00680 -0.00676 2.49345 R34 2.03604 0.00001 0.00003 0.00477 0.00480 2.04085 R35 3.36194 -0.00009 -0.00179 0.07764 0.07586 3.43780 R36 2.03631 -0.00000 0.00006 -0.00487 -0.00481 2.03150 R37 2.75651 -0.00013 -0.00004 -0.05024 -0.05028 2.70623 R38 3.01102 -0.00021 -0.00007 -0.08713 -0.08720 2.92382 R39 3.01874 -0.00015 0.00066 -0.09516 -0.09450 2.92424 R40 1.79781 -0.00005 0.00000 -0.02218 -0.02217 1.77564 R41 1.79720 -0.00006 0.00001 -0.02628 -0.02627 1.77092 A1 1.95567 -0.00000 -0.00066 -0.00117 -0.00184 1.95383 A2 1.95002 0.00003 0.00036 0.01294 0.01331 1.96333 A3 1.91897 -0.00001 0.00029 -0.00677 -0.00648 1.91249 A4 1.84406 -0.00001 0.00054 -0.00451 -0.00397 1.84009 A5 1.93605 -0.00000 0.00057 0.00083 0.00138 1.93743 A6 1.85557 -0.00000 -0.00110 -0.00096 -0.00205 1.85352 A7 1.92481 0.00002 0.00004 0.01348 0.01355 1.93836 A8 1.92433 -0.00002 0.00024 -0.01038 -0.01016 1.91417 A9 1.92393 -0.00002 0.00054 -0.00926 -0.00874 1.91518 A10 1.88616 0.00000 0.00005 -0.00038 -0.00029 1.88586 A11 1.89755 0.00001 -0.00055 0.00288 0.00236 1.89991 A12 1.90639 0.00001 -0.00035 0.00398 0.00354 1.90993 A13 1.91334 0.00001 0.00010 0.00454 0.00464 1.91797 A14 2.16553 -0.00058 -0.00125 -0.18091 -0.18227 1.98326 A15 2.02944 0.00018 -0.00105 0.05194 0.05099 2.08043 A16 2.07945 0.00039 -0.00146 0.12675 0.12493 2.20437 A17 2.12323 0.00023 0.00019 0.06065 0.06086 2.18409 A18 2.09385 -0.00039 0.00006 -0.11479 -0.11470 1.97915 A19 2.06609 0.00016 -0.00025 0.05421 0.05385 2.11994 A20 2.32088 0.00007 -0.00024 0.02193 0.02189 2.34277 A21 2.02828 -0.00011 0.00022 -0.03842 -0.03843 1.98985 A22 1.93403 0.00004 0.00001 0.01650 0.01653 1.95056 A23 1.81841 -0.00002 0.00000 -0.01538 -0.01555 1.80286 A24 1.98642 0.00001 0.00007 0.01375 0.01381 2.00023 A25 2.18839 0.00004 -0.00011 0.00988 0.00976 2.19815 A26 2.10821 -0.00005 0.00001 -0.02374 -0.02373 2.08448 A27 2.23569 0.00002 -0.00153 0.01645 0.01479 2.25048 A28 2.19986 -0.00001 0.00122 -0.00674 -0.00567 2.19420 A29 1.84662 -0.00000 0.00003 -0.00832 -0.00830 1.83832 A30 1.83928 -0.00002 -0.00013 -0.00654 -0.00659 1.83269 A31 2.20606 0.00005 -0.00008 0.02016 0.01986 2.22592 A32 2.23783 -0.00003 0.00021 -0.01369 -0.01341 2.22442 A33 1.94801 -0.00001 0.00001 -0.01077 -0.01066 1.93735 A34 2.24750 0.00005 0.00007 0.02250 0.02274 2.27024 A35 2.02704 -0.00002 -0.00019 -0.00506 -0.00541 2.02163 A36 2.00864 -0.00003 0.00011 -0.01738 -0.01743 1.99120 A37 2.07041 -0.00014 0.00002 -0.04769 -0.04741 2.02299 A38 1.91447 -0.00019 0.00005 -0.05925 -0.05910 1.85536 A39 1.92319 0.00025 0.00178 0.07286 0.07449 1.99767 A40 1.90339 -0.00004 -0.00215 -0.00397 -0.00674 1.89665 A41 1.93425 -0.00004 -0.00001 -0.01048 -0.00943 1.92482 A42 1.92176 0.00006 0.00034 0.01150 0.01123 1.93299 A43 1.86609 -0.00004 -0.00006 -0.00858 -0.00899 1.85709 A44 1.97618 -0.00001 0.00028 -0.01062 -0.01036 1.96582 A45 1.90144 -0.00002 -0.00039 -0.00255 -0.00293 1.89851 A46 1.91433 0.00003 0.00040 0.01028 0.01057 1.92490 A47 1.89626 0.00002 0.00034 0.00852 0.00886 1.90512 A48 1.90915 -0.00005 -0.00058 -0.01279 -0.01333 1.89582 A49 1.86297 0.00003 -0.00007 0.00833 0.00827 1.87124 A50 1.97871 0.00007 0.00016 0.02534 0.02558 2.00429 A51 1.92200 -0.00005 -0.00003 -0.01981 -0.01989 1.90211 A52 1.88968 -0.00004 -0.00017 -0.01065 -0.01086 1.87882 A53 1.92110 -0.00000 -0.00001 -0.00059 -0.00047 1.92063 A54 1.88382 -0.00001 0.00006 -0.00571 -0.00558 1.87824 A55 1.86433 0.00003 -0.00003 0.01088 0.01072 1.87505 A56 2.18307 0.00000 0.00004 0.00432 0.00436 2.18743 A57 2.02194 -0.00002 0.00012 -0.01472 -0.01460 2.00734 A58 2.07817 0.00002 -0.00016 0.01040 0.01025 2.08841 A59 2.16702 -0.00003 0.00019 -0.02417 -0.02399 2.14303 A60 2.10982 -0.00001 -0.00044 0.00844 0.00799 2.11782 A61 2.00594 0.00003 0.00023 0.01546 0.01568 2.02162 A62 2.06459 0.00003 0.00081 0.00056 0.00127 2.06586 A63 1.78657 0.00001 -0.00116 0.01516 0.01421 1.80078 A64 1.82463 -0.00008 0.00041 -0.02957 -0.02931 1.79532 A65 1.97127 -0.00004 0.00077 -0.01879 -0.01807 1.95321 A66 1.95777 0.00000 -0.00071 0.00225 0.00143 1.95920 A67 1.83642 0.00008 -0.00025 0.03492 0.03483 1.87125 A68 1.95519 0.00002 0.00091 0.00024 0.00115 1.95635 A69 1.93543 -0.00003 -0.00029 -0.01602 -0.01631 1.91911 D1 1.09773 -0.00000 -0.00081 -0.00101 -0.00182 1.09592 D2 -3.10388 -0.00000 -0.00057 0.00047 -0.00014 -3.10401 D3 -0.99772 -0.00002 -0.00051 -0.00729 -0.00776 -1.00549 D4 -3.11983 0.00000 -0.00032 0.00121 0.00091 -3.11892 D5 -1.03825 0.00000 -0.00008 0.00269 0.00259 -1.03567 D6 1.06790 -0.00001 -0.00001 -0.00506 -0.00504 1.06286 D7 -1.06384 0.00001 -0.00128 0.00370 0.00241 -1.06143 D8 1.01773 0.00001 -0.00105 0.00518 0.00409 1.02182 D9 3.12389 -0.00001 -0.00098 -0.00258 -0.00353 3.12035 D10 -0.92128 0.00001 -0.01015 0.00541 -0.00474 -0.92602 D11 -3.04873 -0.00001 -0.01056 -0.00684 -0.01739 -3.06613 D12 1.23070 -0.00001 -0.00984 -0.00362 -0.01347 1.21723 D13 -1.59564 -0.00005 0.03297 -0.02635 0.00659 -1.58906 D14 1.49076 0.00002 0.02618 0.01138 0.03761 1.52837 D15 0.53544 -0.00004 0.03272 -0.02318 0.00950 0.54494 D16 -2.66134 0.00003 0.02593 0.01455 0.04052 -2.62082 D17 2.59390 -0.00005 0.03310 -0.02485 0.00821 2.60212 D18 -0.60288 0.00002 0.02632 0.01288 0.03923 -0.56364 D19 3.06910 0.00002 -0.01122 0.00555 -0.00443 3.06467 D20 -0.07906 0.00004 -0.01212 0.01879 0.00748 -0.07158 D21 0.07105 0.00006 0.01551 0.01162 0.02633 0.09738 D22 -3.07710 0.00009 0.01461 0.02486 0.03823 -3.03887 D23 3.03102 -0.00003 -0.01486 -0.00968 -0.02314 3.00788 D24 -1.11815 -0.00005 -0.01367 -0.01419 -0.02793 -1.14608 D25 0.92510 0.00003 -0.01398 0.01504 0.00159 0.92669 D26 -0.25796 -0.00010 -0.04227 -0.02259 -0.06471 -0.32267 D27 1.87605 -0.00012 -0.04108 -0.02710 -0.06950 1.80655 D28 -2.36389 -0.00004 -0.04139 0.00212 -0.03997 -2.40386 D29 -0.01386 0.00003 -0.00238 0.01255 0.01057 -0.00328 D30 3.12897 0.00001 -0.00189 0.00608 0.00472 3.13369 D31 3.13420 0.00000 -0.00149 0.00013 -0.00163 3.13256 D32 -0.00616 -0.00002 -0.00100 -0.00634 -0.00748 -0.01365 D33 -3.13170 -0.00002 0.00195 -0.01027 -0.00773 -3.13944 D34 0.00354 0.00000 0.00108 0.00259 0.00374 0.00727 D35 -3.14063 0.00002 0.00044 0.00885 0.00926 -3.13137 D36 -0.00022 0.00004 -0.00003 0.01503 0.01499 0.01477 D37 -3.13898 -0.00002 0.00018 -0.00845 -0.00847 3.13573 D38 0.00842 0.00001 0.00035 0.00336 0.00376 0.01218 D39 0.00357 -0.00003 0.00056 -0.01353 -0.01300 -0.00942 D40 -3.13221 -0.00001 0.00073 -0.00172 -0.00077 -3.13298 D41 -0.00338 -0.00003 -0.00053 -0.01074 -0.01121 -0.01459 D42 -3.12522 -0.00001 0.00080 -0.00425 -0.00325 -3.12846 D43 3.10091 0.00007 -0.00476 0.03437 0.02978 3.13068 D44 0.00568 0.00001 0.00089 0.00279 0.00375 0.00943 D45 -0.05943 0.00005 -0.00602 0.02861 0.02276 -0.03667 D46 3.12853 -0.00001 -0.00037 -0.00296 -0.00327 3.12526 D47 -3.10174 -0.00004 0.00479 -0.02477 -0.01978 -3.12152 D48 0.03390 -0.00007 0.00461 -0.03671 -0.03184 0.00206 D49 -0.00527 0.00001 -0.00082 0.00677 0.00586 0.00059 D50 3.13037 -0.00001 -0.00100 -0.00517 -0.00620 3.12416 D51 -0.00693 0.00001 0.00023 0.00329 0.00332 -0.00362 D52 -3.14140 0.00005 0.00044 0.01771 0.01814 -3.12326 D53 0.00381 -0.00003 -0.00017 -0.00823 -0.00853 -0.00472 D54 3.14152 0.00005 0.00011 0.01235 0.01256 -3.12910 D55 -0.00250 0.00002 -0.00051 0.00557 0.00529 0.00279 D56 -3.14024 -0.00005 -0.00078 -0.01485 -0.01552 3.12742 D57 -3.11444 0.00007 0.00197 0.01927 0.02134 -3.09310 D58 -1.00243 0.00008 0.00231 0.02131 0.02375 -0.97868 D59 1.03090 0.00013 0.00222 0.03564 0.03802 1.06892 D60 1.04133 -0.00008 -0.00030 -0.02561 -0.02613 1.01520 D61 -3.12984 -0.00008 0.00004 -0.02357 -0.02372 3.12963 D62 -1.09651 -0.00003 -0.00005 -0.00925 -0.00945 -1.10595 D63 -1.01968 -0.00005 -0.00044 -0.01574 -0.01616 -1.03584 D64 1.09233 -0.00004 -0.00010 -0.01370 -0.01375 1.07858 D65 3.12566 0.00000 -0.00018 0.00062 0.00052 3.12618 D66 -1.18824 0.00000 0.00208 -0.00040 0.00166 -1.18659 D67 0.97272 0.00001 0.00216 0.00218 0.00421 0.97693 D68 3.00522 -0.00001 0.00201 -0.00180 0.00022 3.00544 D69 2.98000 0.00001 0.00215 0.00378 0.00595 2.98595 D70 -1.14222 0.00002 0.00223 0.00635 0.00850 -1.13372 D71 0.89028 0.00000 0.00208 0.00237 0.00451 0.89479 D72 0.95248 -0.00000 0.00237 -0.00390 -0.00146 0.95102 D73 3.11344 0.00001 0.00245 -0.00132 0.00109 3.11453 D74 -1.13725 -0.00001 0.00230 -0.00530 -0.00290 -1.14015 D75 2.16933 0.00000 -0.00144 0.00126 -0.00014 2.16919 D76 -0.97737 0.00001 -0.00118 0.00292 0.00176 -0.97561 D77 0.00788 0.00002 -0.00151 0.00919 0.00765 0.01552 D78 -3.13883 0.00003 -0.00126 0.01086 0.00955 -3.12928 D79 -2.02079 -0.00000 -0.00150 -0.00024 -0.00172 -2.02251 D80 1.11570 -0.00000 -0.00125 0.00142 0.00018 1.11588 D81 3.09786 -0.00002 -0.00054 -0.00658 -0.00710 3.09076 D82 -0.01201 0.00000 0.00006 0.00344 0.00350 -0.00851 D83 -0.03847 -0.00002 -0.00080 -0.00822 -0.00902 -0.04749 D84 3.13484 0.00000 -0.00020 0.00180 0.00158 3.13642 D85 -2.02138 0.00000 0.00638 0.00327 0.00962 -2.01176 D86 2.08299 0.00003 0.00580 0.01516 0.02090 2.10389 D87 0.17112 -0.00004 0.00635 -0.01841 -0.01193 0.15919 D88 1.09019 -0.00002 0.00581 -0.00627 -0.00051 1.08968 D89 -1.08862 0.00000 0.00523 0.00562 0.01077 -1.07785 D90 -3.00049 -0.00006 0.00578 -0.02795 -0.02206 -3.02255 D91 2.60018 0.00002 0.01199 -0.00028 0.01153 2.61171 D92 0.36101 -0.00000 0.01134 -0.00025 0.01104 0.37205 D93 -1.78009 -0.00004 0.01194 -0.01552 -0.00337 -1.78346 D94 -2.31020 -0.00000 0.00303 0.00436 0.00716 -2.30304 D95 -0.05206 -0.00003 0.00388 -0.01531 -0.01145 -0.06351 D96 2.09770 -0.00002 0.00424 -0.01390 -0.00939 2.08831 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.990087 0.001800 NO RMS Displacement 0.268805 0.001200 NO Predicted change in Energy=-2.491711D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.693035 -3.928935 1.845240 2 6 0 7.632424 -3.140487 2.748112 3 8 0 6.370729 -5.175623 2.388291 4 7 0 2.374163 -0.602319 0.009879 5 6 0 3.402245 -1.028883 0.011084 6 6 0 3.873283 -1.989228 0.909734 7 7 0 3.319737 -2.659839 1.971357 8 6 0 4.259787 -3.381252 2.378274 9 7 0 5.439991 -3.265034 1.645152 10 6 0 5.178895 -2.361782 0.696606 11 7 0 6.018209 -1.901145 -0.246254 12 6 0 5.418846 -0.983213 -1.015340 13 7 0 4.204302 -0.515621 -0.970509 14 1 0 7.135730 -4.035745 0.869134 15 1 0 8.580197 -3.651989 2.865327 16 1 0 7.826909 -2.170493 2.312537 17 6 0 2.186472 0.430991 -0.950169 18 1 0 1.772854 -0.837807 0.709241 19 1 0 4.215218 -4.066523 3.195211 20 1 0 6.022296 -0.567988 -1.809956 21 1 0 7.181282 -3.013385 3.722006 22 1 0 7.148562 -5.637102 2.604814 23 6 0 0.709214 0.752254 -0.944627 24 6 0 0.333923 1.806615 -1.980947 25 6 0 0.868792 3.183786 -1.702906 26 6 0 1.611318 3.895250 -2.529640 27 15 0 2.158362 5.588899 -2.153074 28 1 0 2.773727 1.338319 -0.761644 29 1 0 2.491539 0.067522 -1.908296 30 1 0 0.154567 -0.155367 -1.144492 31 1 0 0.403680 1.106690 0.038260 32 1 0 0.658385 1.473720 -2.953000 33 1 0 -0.746726 1.873403 -2.004905 34 1 0 0.600406 3.592020 -0.739762 35 1 0 1.898275 3.513592 -3.492797 36 8 0 1.676789 6.658036 -2.975188 37 8 0 3.701093 5.478646 -2.194426 38 8 0 1.751095 5.760796 -0.670116 39 1 0 1.299904 6.573989 -0.554521 40 1 0 4.105493 6.281231 -2.468689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522918 0.000000 3 O 1.397504 2.421389 0.000000 4 N 5.752180 6.448994 6.522614 0.000000 5 C 4.754337 5.463021 5.626585 1.113064 0.000000 6 C 3.548047 4.340066 4.310044 2.231729 1.397036 7 N 3.606335 4.408360 3.976375 2.995813 2.551371 8 C 2.550447 3.401386 2.770549 4.109421 3.445665 9 N 1.432102 2.457395 2.251417 4.377610 3.438453 10 C 2.463320 3.291635 3.492845 3.381394 2.324445 11 N 2.990262 3.620481 4.217500 3.877064 2.769536 12 C 4.299273 4.870044 5.483346 3.235158 2.263252 13 N 5.076706 5.698253 6.139264 2.078000 1.367574 14 H 1.077112 2.139802 2.047532 5.932896 4.869946 15 H 2.163020 1.083350 2.725944 7.481238 6.468274 16 H 2.143865 1.080944 3.340211 6.123222 5.116406 17 C 6.865302 7.489401 7.751609 1.422902 2.129165 18 H 5.920620 6.617695 6.540360 0.951911 1.782933 19 H 2.825054 3.568576 2.554888 5.053368 4.475136 20 H 5.010620 5.475971 6.243156 4.076990 3.223861 21 H 2.144497 1.080811 2.666659 6.534640 5.655998 22 H 1.924134 2.547105 0.929983 7.407942 6.480586 23 C 8.093392 8.759029 8.848775 2.349043 3.367232 24 C 9.379474 10.005295 10.211998 3.732148 4.628481 25 C 9.854032 10.273983 10.811518 4.419770 5.206029 26 C 10.304430 10.658798 11.363044 5.221036 5.823211 27 P 11.275590 11.410046 12.419459 6.561716 7.072897 28 H 7.064049 7.482315 8.080344 2.126259 2.568228 29 H 6.907479 7.642130 7.810208 2.035156 2.390713 30 H 8.119721 8.943246 8.736372 2.541446 3.556094 31 H 8.257038 8.811161 8.977515 2.608510 3.681414 32 H 9.414286 10.120811 10.265185 4.004058 4.751588 33 H 10.190229 10.860037 10.938331 4.464135 5.449902 34 H 10.018340 10.341238 10.952302 4.615264 5.455898 35 H 10.338064 10.775258 11.405810 5.425489 5.930699 36 O 12.668196 12.815491 13.814321 7.880971 8.425185 37 O 10.666451 10.685200 11.901332 6.602866 6.877610 38 O 11.164258 11.202998 12.259696 6.429607 7.020689 39 H 12.048075 12.057331 13.131138 7.278185 7.908440 40 H 11.382128 11.332388 12.648362 7.518249 7.751232 6 7 8 9 10 6 C 0.000000 7 N 1.372289 0.000000 8 C 2.060031 1.252882 0.000000 9 N 2.150139 2.228935 1.394222 0.000000 10 C 1.374352 2.273829 2.170734 1.335581 0.000000 11 N 2.438191 3.574237 3.488684 2.402488 1.343733 12 C 2.665847 4.017175 4.314003 3.505050 2.211060 13 N 2.411722 3.746292 4.407865 3.990976 2.671595 14 H 3.851421 4.203549 3.313143 2.017853 2.580915 15 H 5.361358 5.427337 4.356198 3.391084 4.235190 16 H 4.199033 4.546479 3.767575 2.709391 3.108022 17 C 3.487410 4.401458 5.469037 5.566119 4.412035 18 H 2.403699 2.702885 3.929328 4.496138 3.731458 19 H 3.107327 2.068445 1.067225 2.131932 3.174562 20 H 3.746318 5.096862 5.344359 4.421642 3.195603 21 H 4.461013 4.254562 3.236676 2.721901 3.686079 22 H 5.187266 4.891346 3.672220 3.076827 4.271833 23 C 4.578832 5.192318 6.382328 6.725014 5.689369 24 C 5.940667 6.669708 7.831295 8.058670 6.929544 25 C 6.527858 7.324978 8.441245 8.584442 7.422128 26 C 7.181424 8.133072 9.167851 9.130022 7.892194 27 P 8.351632 9.295235 10.267069 10.177807 8.969818 28 H 3.882666 4.873673 5.860189 5.838878 4.647804 29 H 3.752430 4.814158 5.778878 5.694409 4.461941 30 H 4.627282 5.098941 6.298337 6.737051 5.788073 31 H 4.730995 5.140719 6.362928 6.859920 5.938552 32 H 6.103138 6.958333 8.059984 8.152457 6.961733 33 H 6.690255 7.273036 8.478728 8.831870 7.768394 34 H 6.677042 7.336939 8.469932 8.725171 7.646796 35 H 7.318740 8.365930 9.358691 9.213688 7.926764 36 O 9.731001 10.676627 11.666993 11.574824 10.349103 37 O 8.089165 9.150634 9.985966 9.706599 8.486122 38 O 8.189168 8.963543 9.958075 10.021678 8.921548 39 H 9.060630 9.783832 10.792081 10.898866 9.821400 40 H 8.936898 10.013698 10.811125 10.480256 9.266766 11 12 13 14 15 11 N 0.000000 12 C 1.339152 0.000000 13 N 2.394678 1.302217 0.000000 14 H 2.655082 3.977045 4.936480 0.000000 15 H 4.394448 5.672396 6.610514 2.493700 0.000000 16 H 3.145053 4.275882 5.161422 2.457704 1.751528 17 C 4.540547 3.528805 2.228929 6.910626 8.491670 18 H 4.479587 4.035911 2.972760 6.246024 7.675171 19 H 4.447844 5.355769 5.473778 3.733762 4.397010 20 H 2.054870 1.080731 2.003127 4.521350 6.157288 21 H 4.282161 5.447039 6.092695 3.030871 1.760306 22 H 4.833597 6.144600 6.905155 2.361587 2.461324 23 C 5.976092 5.019709 3.718039 8.216737 9.791091 24 C 7.004838 5.879794 4.625321 9.408545 11.012891 25 C 7.382064 6.208029 5.034645 9.900078 11.272194 26 C 7.631038 6.371011 5.348854 10.245559 11.603093 27 P 8.639163 7.424140 6.545952 11.249076 12.321458 28 H 4.613721 3.528531 2.351013 7.111053 8.471906 29 H 4.367544 3.235821 2.037905 6.791129 8.584520 30 H 6.183597 5.330538 4.069447 8.237030 9.964750 31 H 6.375811 5.534407 4.253732 8.512079 9.873842 32 H 6.887954 5.696757 4.523414 9.323032 11.085167 33 H 7.943828 6.866860 5.593754 10.262126 11.884469 34 H 7.731171 6.650268 5.469372 10.172601 11.364392 35 H 7.538785 6.225229 5.283394 10.171031 11.679870 36 O 9.977705 8.731133 7.865647 12.606974 13.713689 37 O 7.976573 6.789443 6.138601 10.569095 11.522814 38 O 8.780277 7.684611 6.745508 11.284317 12.154691 39 H 9.704913 8.619127 7.672753 12.192216 13.010329 40 H 8.691891 7.523913 6.960711 11.258925 12.130274 16 17 18 19 20 16 H 0.000000 17 C 7.016232 0.000000 18 H 6.402984 2.129453 0.000000 19 H 4.173530 6.444192 4.750768 0.000000 20 H 4.776987 4.055951 4.947415 6.368436 0.000000 21 H 1.764626 7.657746 6.562087 3.191261 6.158395 22 H 3.544426 8.607090 7.451487 3.379318 6.815760 23 C 8.355426 1.511797 2.528814 7.256096 5.542623 24 C 9.507694 2.527208 4.037400 8.737895 6.166487 25 C 9.654403 3.143370 4.775876 9.367876 6.375411 26 C 9.943515 3.850535 5.737445 10.146134 6.316262 27 P 10.596333 5.296394 7.045851 11.227732 7.277016 28 H 6.877282 1.097112 2.810832 6.851782 3.909752 29 H 7.161726 1.069198 2.861403 6.790227 3.588842 30 H 8.653128 2.123726 2.553606 7.114707 5.919741 31 H 8.427135 2.147535 2.471016 7.159350 6.147300 32 H 9.612175 2.726475 4.471823 9.008099 5.852065 33 H 10.416363 3.434628 4.589719 9.324420 7.198475 34 H 9.733727 3.542878 4.805998 9.338317 6.917216 35 H 10.057805 4.006301 6.050415 10.370912 6.041423 36 O 11.988617 6.567843 8.352958 12.630661 8.512145 37 O 9.790015 5.414893 7.214358 10.973730 6.488264 38 O 10.426749 5.354886 6.741266 10.843839 7.719838 39 H 11.282189 6.219241 7.533625 11.652469 8.653608 40 H 10.399072 6.341439 8.137638 11.796941 7.142818 21 22 23 24 25 21 H 0.000000 22 H 2.851856 0.000000 23 C 8.822991 9.741026 0.000000 24 C 10.131258 11.085009 1.525280 0.000000 25 C 10.377001 11.653327 2.552019 1.503327 0.000000 26 C 10.855267 12.160979 3.633797 2.509024 1.319475 27 P 11.564842 13.174319 5.191677 4.202842 2.765902 28 H 7.646371 8.895433 2.153873 2.767425 2.814338 29 H 7.948961 8.637057 2.138737 2.772189 3.519459 30 H 9.012536 9.644826 1.082291 2.140373 3.460041 31 H 8.745336 9.877214 1.088597 2.138213 2.749967 32 H 10.355578 11.116451 2.134633 1.077489 2.128692 33 H 10.933047 11.831853 2.121538 1.082975 2.101952 34 H 10.336667 11.800052 2.849225 2.190713 1.079969 35 H 11.070907 12.185301 3.941069 2.765260 2.091008 36 O 12.988003 14.568704 6.319623 5.131090 3.787079 37 O 10.919271 12.588788 5.731676 4.986704 3.678301 38 O 11.214451 13.029577 5.123121 4.400250 2.913090 39 H 12.033164 13.903199 5.864614 5.069090 3.605291 40 H 11.583396 13.305914 6.665363 5.872378 4.544978 26 27 28 29 30 26 C 0.000000 27 P 1.819205 0.000000 28 H 3.318870 4.514663 0.000000 29 H 3.976475 5.536833 1.734752 0.000000 30 H 4.521974 6.166767 3.039353 2.468707 0.000000 31 H 3.978513 5.288767 2.512095 3.037780 1.747497 32 H 2.636498 4.452472 3.048777 2.535597 2.485650 33 H 3.150172 4.718729 3.771683 3.709029 2.380870 34 H 2.077872 2.900380 3.130970 4.167007 3.795456 35 H 1.075025 2.483828 3.599642 3.839011 4.692154 36 O 2.799247 1.432075 5.865359 6.725841 7.217413 37 O 2.643231 1.547218 4.478300 5.552040 6.739607 38 O 2.637732 1.547443 4.540094 5.873220 6.146130 39 H 3.342711 2.064637 5.443096 6.751801 6.851576 40 H 3.452178 2.090516 5.396293 6.444305 7.667666 31 32 33 34 35 31 H 0.000000 32 H 3.024437 0.000000 33 H 2.466942 1.741541 0.000000 34 H 2.611683 3.064144 2.523687 0.000000 35 H 4.527180 2.447404 3.449648 3.044637 0.000000 36 O 6.443533 5.283442 5.450466 3.944132 3.194449 37 O 5.913698 5.086544 5.728594 3.910200 2.966033 38 O 4.896736 4.978413 4.809635 2.456119 3.610972 39 H 5.571891 5.672476 5.328022 3.068509 4.284571 40 H 6.838428 5.935425 6.571764 4.744120 3.685164 36 37 38 39 40 36 O 0.000000 37 O 2.469485 0.000000 38 O 2.474655 2.491109 0.000000 39 H 2.451272 3.107214 0.937133 0.000000 40 H 2.509408 0.939629 3.008141 3.408970 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753629 -0.977710 -0.057214 2 6 0 -5.807164 -2.159350 0.902026 3 8 0 -6.875292 -0.153337 0.066478 4 7 0 -0.567744 1.507781 0.071269 5 6 0 -1.331418 0.758834 -0.236615 6 6 0 -2.661704 0.744963 0.189832 7 7 0 -3.406411 1.535790 1.028390 8 6 0 -4.535765 0.993695 1.008217 9 7 0 -4.627091 -0.126997 0.183860 10 6 0 -3.408636 -0.279051 -0.341517 11 7 0 -2.997565 -1.238661 -1.187560 12 6 0 -1.701155 -1.090052 -1.488503 13 7 0 -0.846909 -0.189612 -1.094495 14 1 0 -5.648084 -1.337135 -1.067088 15 1 0 -6.654138 -2.798983 0.684881 16 1 0 -4.907259 -2.749876 0.802578 17 6 0 0.734898 1.233920 -0.431496 18 1 0 -0.792191 2.155167 0.732065 19 1 0 -5.401152 1.329077 1.535087 20 1 0 -1.291053 -1.816247 -2.175843 21 1 0 -5.891553 -1.800922 1.918176 22 1 0 -7.650881 -0.660025 -0.014748 23 6 0 1.585394 2.434193 -0.082882 24 6 0 3.008685 2.320825 -0.619416 25 6 0 3.844416 1.252129 0.028221 26 6 0 4.459629 0.273913 -0.608663 27 15 0 5.518051 -0.940003 0.237302 28 1 0 1.190673 0.317298 -0.036873 29 1 0 0.673239 1.108307 -1.491497 30 1 0 1.120786 3.321381 -0.493238 31 1 0 1.630296 2.564178 0.996993 32 1 0 2.970224 2.164593 -1.684824 33 1 0 3.500684 3.270293 -0.448294 34 1 0 3.927140 1.325524 1.102513 35 1 0 4.391811 0.172406 -1.676734 36 8 0 6.914539 -0.962545 -0.079164 37 8 0 4.831829 -2.289446 -0.082049 38 8 0 5.260917 -0.638134 1.733075 39 1 0 6.075907 -0.575237 2.191392 40 1 0 5.447568 -2.998032 -0.122984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6554892 0.0799277 0.0753503 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1916.4406288715 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 5.63D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999768 -0.020399 0.002763 -0.006391 Ang= -2.47 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999699 -0.023568 0.002569 -0.006263 Ang= -2.81 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) = -1377.27344924 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.9998 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 0.006158027 -0.006811503 0.005057157 2 6 -0.003827747 0.000792355 -0.001873032 3 8 -0.016095731 0.008962482 -0.004203544 4 7 -0.353789075 0.179457784 -0.023854523 5 6 0.393594469 -0.162403486 -0.006788709 6 6 0.027147268 0.002038884 -0.019448791 7 7 -0.023547332 0.021222007 -0.010447004 8 6 0.036901307 -0.031676393 0.017638499 9 7 -0.012619899 -0.008617686 0.018594523 10 6 -0.000000152 0.016027861 -0.015709911 11 7 -0.013216131 0.013039818 -0.007689235 12 6 0.029619720 -0.019500360 0.003247209 13 7 0.043907870 -0.033675824 0.022203830 14 1 0.001676551 -0.001047658 -0.003367546 15 1 0.001534138 -0.002085208 -0.000292296 16 1 0.000450115 0.001749109 -0.000072549 17 6 -0.066446758 0.040963532 -0.011023762 18 1 -0.044993699 -0.004363011 0.031086711 19 1 -0.000640499 -0.001138783 0.001444370 20 1 0.002331926 -0.002450014 0.003613115 21 1 -0.000348391 0.000895573 0.002795463 22 1 0.017592537 -0.010270412 0.004814694 23 6 -0.005632680 0.012818297 -0.000141013 24 6 -0.004003633 0.000972899 -0.001152374 25 6 -0.001977612 -0.004974635 0.006088973 26 6 0.007613769 0.019620878 0.002558349 27 15 -0.019201100 -0.051596487 -0.021625483 28 1 -0.002759250 -0.013955929 0.004856243 29 1 -0.006533688 0.001638686 -0.004081333 30 1 -0.003458621 -0.001507426 -0.001014712 31 1 -0.000710409 -0.001377684 0.001643531 32 1 0.000359580 -0.000546763 -0.006551949 33 1 -0.003786738 0.001027887 -0.002345284 34 1 0.001004451 0.000668037 -0.002117368 35 1 0.000444194 -0.000950509 -0.001405820 36 8 -0.017000397 0.032454874 -0.025040320 37 8 0.032871475 -0.015500091 0.005888546 38 8 -0.001499864 -0.004755162 0.037280322 39 1 -0.008466375 0.014078508 0.005873049 40 1 0.007348383 0.010775552 -0.004438025 ------------------------------------------------------------------- Cartesian Forces: Max 0.393594469 RMS 0.055569189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.535545841 RMS 0.041330060 Search for a local minimum. Step number 34 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 33 34 32 ITU= 0 -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 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00068 0.00162 0.00183 0.00239 Eigenvalues --- 0.00266 0.00299 0.00305 0.00818 0.01346 Eigenvalues --- 0.01619 0.01723 0.01886 0.02046 0.02118 Eigenvalues --- 0.02231 0.02399 0.02528 0.02734 0.03085 Eigenvalues --- 0.03144 0.03238 0.03327 0.03503 0.03930 Eigenvalues --- 0.04775 0.05044 0.05137 0.05406 0.05580 Eigenvalues --- 0.05598 0.05646 0.05698 0.06420 0.07806 Eigenvalues --- 0.08247 0.08629 0.08782 0.09739 0.10634 Eigenvalues --- 0.12109 0.12346 0.12353 0.13071 0.14382 Eigenvalues --- 0.14965 0.15445 0.15846 0.15922 0.15959 Eigenvalues --- 0.15993 0.16003 0.16078 0.16133 0.16300 Eigenvalues --- 0.16655 0.18879 0.19334 0.20350 0.20940 Eigenvalues --- 0.21544 0.21759 0.22024 0.22138 0.22348 Eigenvalues --- 0.22514 0.23712 0.24576 0.24919 0.25031 Eigenvalues --- 0.25978 0.27652 0.28047 0.28117 0.28685 Eigenvalues --- 0.28957 0.32174 0.32497 0.33658 0.33698 Eigenvalues --- 0.33750 0.33775 0.33792 0.33820 0.33823 Eigenvalues --- 0.33876 0.33910 0.34242 0.38245 0.38460 Eigenvalues --- 0.38473 0.38480 0.38664 0.40390 0.40715 Eigenvalues --- 0.41293 0.42116 0.43293 0.44193 0.46158 Eigenvalues --- 0.48301 0.49631 0.49726 0.50474 0.51907 Eigenvalues --- 0.55778 0.57327 0.59857 0.62000 0.64135 Eigenvalues --- 0.67961 0.68619 0.69834 1.18801 RFO step: Lambda=-9.20983525D-05 EMin= 1.04690139D-04 Quartic linear search produced a step of -0.99472. Iteration 1 RMS(Cart)= 0.23495949 RMS(Int)= 0.01818861 Iteration 2 RMS(Cart)= 0.03412134 RMS(Int)= 0.00283794 Iteration 3 RMS(Cart)= 0.00782772 RMS(Int)= 0.00021337 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00021333 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87790 -0.00032 -0.00244 -0.00048 -0.00292 2.87497 R2 2.64090 0.00106 -0.00310 -0.00090 -0.00400 2.63690 R3 2.70628 0.01027 0.02928 0.00213 0.03141 2.73769 R4 2.03545 0.00384 0.00972 0.00043 0.01014 2.04559 R5 2.04723 0.00230 0.00660 0.00017 0.00677 2.05401 R6 2.04269 0.00168 0.00419 -0.00039 0.00379 2.04648 R7 2.04244 0.00277 0.00663 -0.00007 0.00656 2.04900 R8 1.75741 0.02093 0.03277 -0.00031 0.03246 1.78987 R9 2.10339 0.53555 0.43058 -0.00151 0.42906 2.53245 R10 2.68889 0.05236 0.04987 -0.00053 0.04934 2.73823 R11 1.79885 0.05234 0.08152 -0.00095 0.08056 1.87941 R12 2.64002 0.02473 0.01290 0.00093 0.01383 2.65385 R13 2.58434 0.01803 -0.07500 -0.00047 -0.07546 2.50888 R14 2.59325 0.01133 0.01502 -0.00059 0.01446 2.60771 R15 2.59715 0.00595 -0.00186 -0.00076 -0.00262 2.59453 R16 2.36760 0.03786 0.05566 0.00042 0.05609 2.42369 R17 2.63470 -0.01297 -0.03971 0.00003 -0.03970 2.59500 R18 2.01676 0.00186 0.00306 -0.00063 0.00243 2.01919 R19 2.52388 0.03145 0.05296 -0.00056 0.05238 2.57626 R20 2.53929 -0.01241 -0.02244 0.00104 -0.02140 2.51789 R21 2.53063 -0.02758 -0.05196 -0.00027 -0.05223 2.47841 R22 2.46083 0.02308 0.05061 0.00005 0.05067 2.51150 R23 2.04229 -0.00230 -0.01035 -0.00001 -0.01036 2.03192 R24 2.85688 0.01809 0.02574 -0.00024 0.02550 2.88239 R25 2.07324 -0.01218 -0.02242 -0.00072 -0.02315 2.05009 R26 2.02049 0.00124 0.02520 0.00104 0.02624 2.04673 R27 2.88236 0.00718 0.01900 -0.00047 0.01853 2.90089 R28 2.04523 0.00322 0.00724 0.00040 0.00765 2.05288 R29 2.05715 0.00123 0.00013 -0.00030 -0.00017 2.05698 R30 2.84088 0.00081 0.00130 0.00009 0.00140 2.84227 R31 2.03616 0.00619 0.01491 -0.00008 0.01482 2.05098 R32 2.04653 0.00389 0.00901 -0.00008 0.00893 2.05546 R33 2.49345 0.00398 0.00679 -0.00016 0.00662 2.50007 R34 2.04085 -0.00189 -0.00473 -0.00010 -0.00483 2.03602 R35 3.43780 -0.01575 -0.07827 0.00469 -0.07358 3.36422 R36 2.03150 0.00172 0.00488 -0.00017 0.00471 2.03621 R37 2.70623 0.04432 0.04995 0.00004 0.05000 2.75623 R38 2.92382 0.04040 0.08663 0.00030 0.08693 3.01074 R39 2.92424 0.04501 0.09505 -0.00250 0.09255 3.01679 R40 1.77564 0.01366 0.02206 -0.00013 0.02193 1.79758 R41 1.77092 0.01702 0.02615 -0.00010 0.02605 1.79697 A1 1.95383 -0.00061 0.00079 0.00172 0.00250 1.95633 A2 1.96333 -0.00300 -0.01267 -0.00090 -0.01357 1.94976 A3 1.91249 0.00108 0.00690 -0.00077 0.00614 1.91863 A4 1.84009 0.00282 0.00481 -0.00127 0.00355 1.84364 A5 1.93743 -0.00078 -0.00047 -0.00173 -0.00220 1.93523 A6 1.85352 0.00052 0.00030 0.00297 0.00326 1.85678 A7 1.93836 -0.00222 -0.01342 0.00008 -0.01335 1.92501 A8 1.91417 0.00100 0.01049 -0.00080 0.00970 1.92387 A9 1.91518 0.00165 0.00955 -0.00146 0.00810 1.92328 A10 1.88586 0.00046 0.00037 -0.00012 0.00024 1.88611 A11 1.89991 0.00005 -0.00320 0.00144 -0.00177 1.89814 A12 1.90993 -0.00097 -0.00408 0.00092 -0.00314 1.90679 A13 1.91797 -0.00027 -0.00446 -0.00027 -0.00473 1.91324 A14 1.98326 0.13117 0.17933 0.00153 0.18006 2.16332 A15 2.08043 -0.05140 -0.05238 0.00363 -0.04943 2.03100 A16 2.20437 -0.07839 -0.12657 0.00578 -0.12173 2.08264 A17 2.18409 -0.04700 -0.06024 0.00001 -0.06021 2.12388 A18 1.97915 0.10616 0.11419 -0.00081 0.11340 2.09254 A19 2.11994 -0.05916 -0.05396 0.00078 -0.05318 2.06676 A20 2.34277 -0.01932 -0.02215 0.00072 -0.02142 2.32135 A21 1.98985 0.03155 0.03858 -0.00077 0.03779 2.02764 A22 1.95056 -0.01224 -0.01642 0.00004 -0.01636 1.93419 A23 1.80286 0.01231 0.01548 -0.00004 0.01545 1.81831 A24 2.00023 -0.01094 -0.01363 -0.00021 -0.01389 1.98635 A25 2.19815 0.00491 -0.00988 0.00036 -0.00951 2.18865 A26 2.08448 0.00603 0.02362 -0.00006 0.02358 2.10805 A27 2.25048 -0.00509 -0.01712 0.00398 -0.01296 2.23752 A28 2.19420 0.00094 0.00756 -0.00341 0.00435 2.19855 A29 1.83832 0.00415 0.00831 -0.00023 0.00816 1.84648 A30 1.83269 0.00674 0.00636 0.00044 0.00676 1.83944 A31 2.22592 0.00016 -0.01988 0.00036 -0.01951 2.20641 A32 2.22442 -0.00689 0.01367 -0.00081 0.01289 2.23731 A33 1.93735 -0.00345 0.01063 -0.00018 0.01044 1.94779 A34 2.27024 0.00231 -0.02251 0.00024 -0.02227 2.24797 A35 2.02163 -0.00546 0.00509 0.00038 0.00546 2.02709 A36 1.99120 0.00317 0.01752 -0.00061 0.01691 2.00812 A37 2.02299 0.02859 0.04720 -0.00041 0.04678 2.06977 A38 1.85536 0.01707 0.05888 -0.00109 0.05775 1.91311 A39 1.99767 -0.01275 -0.07128 -0.00149 -0.07268 1.92500 A40 1.89665 0.00102 0.00332 0.00452 0.00789 1.90453 A41 1.92482 -0.00165 0.00936 -0.00041 0.00892 1.93374 A42 1.93299 -0.00877 -0.01063 -0.00100 -0.01175 1.92124 A43 1.85709 0.00443 0.00886 -0.00048 0.00850 1.86559 A44 1.96582 0.00394 0.01075 -0.00093 0.00982 1.97564 A45 1.89851 0.00040 0.00230 0.00109 0.00340 1.90191 A46 1.92490 -0.00172 -0.00988 -0.00069 -0.01056 1.91435 A47 1.90512 -0.00290 -0.00829 -0.00056 -0.00885 1.89627 A48 1.89582 0.00007 0.01235 0.00048 0.01283 1.90865 A49 1.87124 0.00001 -0.00834 0.00068 -0.00766 1.86358 A50 2.00429 -0.00627 -0.02519 -0.00013 -0.02532 1.97898 A51 1.90211 0.00309 0.01974 -0.00023 0.01951 1.92162 A52 1.87882 0.00311 0.01053 0.00038 0.01092 1.88974 A53 1.92063 0.00114 0.00045 0.00008 0.00052 1.92115 A54 1.87824 0.00111 0.00565 -0.00016 0.00550 1.88374 A55 1.87505 -0.00200 -0.01071 0.00008 -0.01063 1.86441 A56 2.18743 -0.00091 -0.00427 -0.00034 -0.00461 2.18281 A57 2.00734 0.00200 0.01471 -0.00011 0.01460 2.02194 A58 2.08841 -0.00109 -0.01044 0.00045 -0.01000 2.07842 A59 2.14303 0.00386 0.02417 -0.00038 0.02378 2.16681 A60 2.11782 -0.00226 -0.00864 0.00111 -0.00754 2.11028 A61 2.02162 -0.00160 -0.01523 -0.00067 -0.01590 2.00572 A62 2.06586 -0.00189 0.00001 -0.00060 -0.00060 2.06527 A63 1.80078 -0.00384 -0.01596 0.00298 -0.01302 1.78776 A64 1.79532 0.00622 0.02980 -0.00314 0.02670 1.82202 A65 1.95321 0.00428 0.01918 -0.00371 0.01549 1.96870 A66 1.95920 -0.00151 -0.00254 0.00238 -0.00015 1.95905 A67 1.87125 -0.00364 -0.03505 0.00250 -0.03259 1.83866 A68 1.95635 0.00295 0.00030 -0.00289 -0.00259 1.95376 A69 1.91911 0.00681 0.01577 0.00163 0.01740 1.93651 D1 1.09592 -0.00063 0.00053 0.00162 0.00215 1.09806 D2 -3.10401 -0.00081 -0.00077 0.00100 0.00024 -3.10378 D3 -1.00549 -0.00036 0.00693 0.00072 0.00765 -0.99784 D4 -3.11892 0.00052 -0.00141 0.00056 -0.00086 -3.11978 D5 -1.03567 0.00034 -0.00270 -0.00006 -0.00276 -1.03843 D6 1.06286 0.00079 0.00499 -0.00033 0.00465 1.06751 D7 -1.06143 0.00002 -0.00443 0.00319 -0.00123 -1.06266 D8 1.02182 -0.00016 -0.00572 0.00257 -0.00314 1.01868 D9 3.12035 0.00029 0.00197 0.00230 0.00427 3.12462 D10 -0.92602 -0.00086 -0.01131 0.02732 0.01601 -0.91001 D11 -3.06613 0.00132 0.00063 0.02826 0.02888 -3.03725 D12 1.21723 -0.00047 -0.00214 0.02630 0.02416 1.24140 D13 -1.58906 0.00015 0.04549 -0.09039 -0.04489 -1.63394 D14 1.52837 0.00014 0.00392 -0.06853 -0.06464 1.46372 D15 0.54494 -0.00048 0.04219 -0.08965 -0.04743 0.49752 D16 -2.62082 -0.00050 0.00063 -0.06779 -0.06718 -2.68800 D17 2.60212 0.00021 0.04408 -0.09084 -0.04672 2.55540 D18 -0.56364 0.00019 0.00252 -0.06898 -0.06647 -0.63012 D19 3.06467 0.00124 -0.01331 0.02942 0.01706 3.08173 D20 -0.07158 0.00178 -0.02657 0.03356 0.00813 -0.06345 D21 0.09738 0.00091 -0.00170 -0.03362 -0.03645 0.06093 D22 -3.03887 0.00144 -0.01496 -0.02947 -0.04539 -3.08426 D23 3.00788 -0.00120 -0.00044 0.03527 0.03552 3.04340 D24 -1.14608 0.00096 0.00620 0.03304 0.03996 -1.10612 D25 0.92669 -0.00081 -0.02366 0.03467 0.01155 0.93825 D26 -0.32267 0.00468 -0.00236 0.10331 0.10034 -0.22234 D27 1.80655 0.00684 0.00428 0.10107 0.10478 1.91133 D28 -2.40386 0.00508 -0.02558 0.10271 0.07637 -2.32749 D29 -0.00328 -0.00017 -0.01427 0.00791 -0.00652 -0.00980 D30 3.13369 0.00018 -0.00768 0.00616 -0.00172 3.13197 D31 3.13256 -0.00027 -0.00073 0.00345 0.00277 3.13533 D32 -0.01365 0.00007 0.00586 0.00170 0.00756 -0.00608 D33 -3.13944 -0.00017 0.01077 -0.00568 0.00490 -3.13454 D34 0.00727 0.00033 -0.00201 -0.00170 -0.00370 0.00357 D35 -3.13137 -0.00043 -0.00852 -0.00102 -0.00948 -3.14085 D36 0.01477 -0.00086 -0.01496 0.00070 -0.01419 0.00057 D37 3.13573 0.00047 0.00870 -0.00127 0.00746 -3.14000 D38 0.01218 0.00009 -0.00319 -0.00063 -0.00387 0.00831 D39 -0.00942 0.00068 0.01381 -0.00262 0.01116 0.00173 D40 -3.13298 0.00030 0.00192 -0.00198 -0.00017 -3.13314 D41 -0.01459 0.00066 0.01032 0.00151 0.01182 -0.00277 D42 -3.12846 0.00025 0.00449 -0.00236 0.00213 -3.12634 D43 3.13068 -0.00042 -0.03713 0.01516 -0.02211 3.10857 D44 0.00943 -0.00040 -0.00233 -0.00320 -0.00551 0.00392 D45 -0.03667 -0.00005 -0.03213 0.01877 -0.01345 -0.05012 D46 3.12526 -0.00002 0.00267 0.00041 0.00315 3.12842 D47 -3.12152 -0.00013 0.02723 -0.01445 0.01259 -3.10892 D48 0.00206 0.00035 0.03895 -0.01507 0.02374 0.02579 D49 0.00059 -0.00025 -0.00713 0.00325 -0.00379 -0.00320 D50 3.12416 0.00023 0.00459 0.00262 0.00736 3.13152 D51 -0.00362 0.00003 -0.00294 -0.00036 -0.00331 -0.00693 D52 -3.12326 -0.00059 -0.01735 0.00040 -0.01702 -3.14028 D53 -0.00472 0.00059 0.00822 0.00039 0.00866 0.00394 D54 -3.12910 -0.00129 -0.01233 -0.00044 -0.01275 3.14134 D55 0.00279 -0.00092 -0.00606 0.00061 -0.00545 -0.00266 D56 3.12742 0.00087 0.01421 0.00144 0.01567 -3.14009 D57 -3.09310 -0.00330 -0.01812 -0.00281 -0.02093 -3.11404 D58 -0.97868 -0.00412 -0.01998 -0.00337 -0.02335 -1.00203 D59 1.06892 -0.00487 -0.03431 -0.00230 -0.03661 1.03231 D60 1.01520 0.00227 0.02551 -0.00003 0.02551 1.04071 D61 3.12963 0.00144 0.02365 -0.00058 0.02309 -3.13047 D62 -1.10595 0.00070 0.00932 0.00049 0.00983 -1.09612 D63 -1.03584 0.00321 0.01538 0.00143 0.01679 -1.01905 D64 1.07858 0.00239 0.01352 0.00087 0.01437 1.09296 D65 3.12618 0.00165 -0.00081 0.00194 0.00111 3.12730 D66 -1.18659 0.00027 0.00163 -0.00338 -0.00175 -1.18834 D67 0.97693 -0.00033 -0.00078 -0.00355 -0.00433 0.97260 D68 3.00544 0.00060 0.00295 -0.00337 -0.00042 3.00502 D69 2.98595 -0.00080 -0.00253 -0.00377 -0.00630 2.97965 D70 -1.13372 -0.00141 -0.00493 -0.00394 -0.00887 -1.14260 D71 0.89479 -0.00047 -0.00120 -0.00376 -0.00496 0.88982 D72 0.95102 0.00075 0.00519 -0.00453 0.00065 0.95166 D73 3.11453 0.00014 0.00278 -0.00471 -0.00193 3.11260 D74 -1.14015 0.00108 0.00651 -0.00453 0.00199 -1.13816 D75 2.16919 -0.00011 -0.00212 0.00678 0.00466 2.17385 D76 -0.97561 -0.00027 -0.00362 0.00598 0.00235 -0.97326 D77 0.01552 -0.00048 -0.00999 0.00712 -0.00287 0.01266 D78 -3.12928 -0.00064 -0.01149 0.00631 -0.00517 -3.13445 D79 -2.02251 0.00067 -0.00066 0.00708 0.00642 -2.01608 D80 1.11588 0.00051 -0.00215 0.00627 0.00411 1.11999 D81 3.09076 -0.00005 0.00621 0.00092 0.00714 3.09790 D82 -0.00851 -0.00016 -0.00339 -0.00074 -0.00413 -0.01264 D83 -0.04749 0.00011 0.00771 0.00177 0.00948 -0.03801 D84 3.13642 0.00000 -0.00189 0.00011 -0.00179 3.13463 D85 -2.01176 -0.00020 0.00051 -0.01039 -0.00986 -2.02162 D86 2.10389 -0.00146 -0.01163 -0.00756 -0.01917 2.08472 D87 0.15919 0.00164 0.02190 -0.01020 0.01166 0.17086 D88 1.08968 -0.00012 0.00968 -0.00877 0.00092 1.09060 D89 -1.07785 -0.00138 -0.00246 -0.00595 -0.00839 -1.08624 D90 -3.02255 0.00172 0.03107 -0.00859 0.02244 -3.00011 D91 2.61171 -0.00249 0.00746 -0.04186 -0.03436 2.57735 D92 0.37205 -0.00010 0.00692 -0.04091 -0.03398 0.33807 D93 -1.78346 0.00156 0.02219 -0.04325 -0.02113 -1.80459 D94 -2.30304 -0.00144 -0.00234 -0.03281 -0.03513 -2.33817 D95 -0.06351 -0.00035 0.01752 -0.03430 -0.01674 -0.08025 D96 2.08831 0.00154 0.01603 -0.03570 -0.01972 2.06859 Item Value Threshold Converged? Maximum Force 0.535546 0.000450 NO RMS Force 0.041330 0.000300 NO Maximum Displacement 1.021295 0.001800 NO RMS Displacement 0.265787 0.001200 NO Predicted change in Energy=-3.352064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.704268 -4.145266 2.028968 2 6 0 7.655296 -3.348001 2.909016 3 8 0 6.241332 -5.297328 2.665796 4 7 0 2.552722 -0.471941 -0.215347 5 6 0 3.773713 -1.023914 -0.195028 6 6 0 4.133385 -1.984070 0.764633 7 7 0 3.456628 -2.557828 1.821530 8 6 0 4.307058 -3.368135 2.336449 9 7 0 5.519511 -3.382682 1.691884 10 6 0 5.409188 -2.483123 0.673454 11 7 0 6.330866 -2.138923 -0.225073 12 6 0 5.876293 -1.237110 -1.061834 13 7 0 4.676241 -0.667323 -1.101071 14 1 0 7.186821 -4.390110 1.091442 15 1 0 8.544626 -3.932746 3.129447 16 1 0 7.965616 -2.443172 2.401306 17 6 0 2.152099 0.572620 -1.136231 18 1 0 1.934986 -0.739037 0.516896 19 1 0 4.126697 -4.003293 3.176543 20 1 0 6.562742 -0.905752 -1.820219 21 1 0 7.170278 -3.085679 3.842620 22 1 0 6.976341 -5.796467 2.994022 23 6 0 0.663607 0.860131 -0.968167 24 6 0 0.141832 1.931906 -1.935401 25 6 0 0.683536 3.306186 -1.652340 26 6 0 1.321270 4.066819 -2.526988 27 15 0 1.896651 5.716368 -2.184537 28 1 0 2.739070 1.469100 -0.966775 29 1 0 2.356323 0.249665 -2.149671 30 1 0 0.105883 -0.057464 -1.132772 31 1 0 0.463386 1.170064 0.055894 32 1 0 0.361524 1.648605 -2.959815 33 1 0 -0.941358 1.973936 -1.845804 34 1 0 0.522146 3.678322 -0.654197 35 1 0 1.504273 3.721472 -3.531124 36 8 0 1.313777 6.822588 -2.935438 37 8 0 3.469277 5.583176 -2.402365 38 8 0 1.701143 5.885827 -0.609227 39 1 0 1.294735 6.720880 -0.404870 40 1 0 3.851220 6.387697 -2.736606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521371 0.000000 3 O 1.395388 2.420397 0.000000 4 N 5.980434 6.638496 6.722439 0.000000 5 C 4.824639 5.486634 5.703992 1.340114 0.000000 6 C 3.588697 4.343103 4.362974 2.396955 1.404355 7 N 3.620795 4.408607 3.996526 3.052350 2.553418 8 C 2.538719 3.396901 2.751668 4.239964 3.491160 9 N 1.448726 2.458493 2.266141 4.572941 3.488845 10 C 2.505467 3.284928 3.547061 3.604750 2.357612 11 N 3.040648 3.610886 4.282600 4.129564 2.789835 12 C 4.323884 4.836152 5.523935 3.513993 2.284217 13 N 5.099620 5.669356 6.170555 2.309115 1.327640 14 H 1.082479 2.146866 2.048313 6.207626 4.963425 15 H 2.154794 1.086933 2.717024 7.685553 6.501926 16 H 2.150990 1.082952 3.345044 6.327088 5.131013 17 C 7.280053 7.875307 8.101452 1.449011 2.462603 18 H 6.052669 6.726877 6.628756 0.994543 1.992211 19 H 2.825058 3.598887 2.531219 5.143224 4.513179 20 H 5.032963 5.433592 6.285982 4.340975 3.230153 21 H 2.151563 1.084284 2.671937 6.679861 5.664815 22 H 1.931792 2.542280 0.947159 7.630140 6.572985 23 C 8.398000 9.034636 9.068132 2.431031 3.717544 24 C 9.783343 10.382579 10.518400 3.814375 4.995631 25 C 10.262815 10.662533 11.115568 4.453431 5.515679 26 C 10.824589 11.164658 11.783856 5.240277 6.112943 27 P 11.752388 11.885667 12.794666 6.527121 7.274126 28 H 7.497891 7.899082 8.440732 2.089739 2.807347 29 H 7.461975 8.161656 8.309702 2.073860 2.729767 30 H 8.381253 9.173729 8.917905 2.645842 3.907219 31 H 8.431746 8.959731 9.056677 2.671156 3.979292 32 H 9.934148 10.611709 10.698861 4.102459 5.140957 33 H 10.531575 11.172904 11.172146 4.566103 5.826153 34 H 10.326012 10.627678 11.148710 4.641176 5.735377 35 H 10.947152 11.370486 11.923938 5.447783 6.228851 36 O 13.190774 13.334669 14.231900 7.883149 8.667683 37 O 11.168906 11.202654 12.318925 6.502889 6.972708 38 O 11.515822 11.536618 12.506080 6.426628 7.225761 39 H 12.379811 12.362077 13.354218 7.304459 8.134568 40 H 11.907723 11.879725 13.093448 7.422767 7.835662 6 7 8 9 10 6 C 0.000000 7 N 1.379939 0.000000 8 C 2.101524 1.282563 0.000000 9 N 2.176524 2.225462 1.373215 0.000000 10 C 1.372968 2.266308 2.182542 1.363297 0.000000 11 N 2.415040 3.553212 3.488288 2.424863 1.332409 12 C 2.632804 3.989094 4.307214 3.509094 2.186769 13 N 2.347204 3.688233 4.387165 3.985584 2.642590 14 H 3.901192 4.219553 3.299623 2.038470 2.640320 15 H 5.371101 5.430356 4.347944 3.394182 4.238428 16 H 4.192310 4.547556 3.774230 2.714661 3.085837 17 C 3.751725 4.499984 5.677402 5.914568 4.818833 18 H 2.538590 2.706560 3.981162 4.606330 3.890556 19 H 3.145571 2.091511 1.068510 2.128215 3.197054 20 H 3.707560 5.063560 5.331915 4.422486 3.168152 21 H 4.462092 4.260825 3.247517 2.727436 3.675340 22 H 5.252327 4.924622 3.668007 3.105523 4.338116 23 C 4.809516 5.221669 6.486405 6.975468 6.032646 24 C 6.209473 6.727564 7.980491 8.385791 7.351439 25 C 6.762398 7.358293 8.578281 8.905698 7.826699 26 C 7.440163 8.207029 9.372645 9.535155 8.357969 27 P 8.543848 9.324400 10.429648 10.533019 9.366840 28 H 4.106857 4.950322 6.063721 6.191859 5.043803 29 H 4.079300 4.986294 6.084333 6.160946 4.975757 30 H 4.851054 5.119298 6.375413 6.952922 6.105024 31 H 4.890784 5.096484 6.369457 6.997740 6.179653 32 H 6.426101 7.080608 8.293692 8.576538 7.466642 33 H 6.945013 7.302637 8.577576 9.107768 8.157296 34 H 6.864169 7.323249 8.539442 8.963010 7.975541 35 H 7.610452 8.478928 9.620111 9.688703 8.451263 36 O 9.959817 10.733721 11.857628 11.968620 10.788547 37 O 8.230075 9.171554 10.162883 10.067421 8.848113 38 O 8.350963 8.960224 10.055029 10.284956 9.243062 39 H 9.230484 9.783918 10.880125 11.150205 10.139289 40 H 9.078809 10.047623 11.005449 10.856106 9.630536 11 12 13 14 15 11 N 0.000000 12 C 1.311515 0.000000 13 N 2.381337 1.329031 0.000000 14 H 2.744761 4.036768 4.996926 0.000000 15 H 4.401288 5.652724 6.597323 2.491240 0.000000 16 H 3.108511 4.220568 5.122526 2.472414 1.756210 17 C 5.064066 4.141289 2.812469 7.412128 8.908351 18 H 4.672682 4.274852 3.183934 6.422009 7.791825 19 H 4.461527 5.355062 5.452401 3.723121 4.418743 20 H 2.029524 1.075247 2.032956 4.583448 6.131048 21 H 4.259940 5.398637 6.042247 3.044798 1.764927 22 H 4.914961 6.200630 6.954737 2.375280 2.439531 23 C 6.454792 5.619546 4.295580 8.623186 10.093194 24 C 7.602698 6.609828 5.292727 9.937884 11.430388 25 C 7.973622 6.924952 5.659891 10.442894 11.707449 26 C 8.300970 7.143289 5.975045 10.909508 12.172311 27 P 9.230783 8.090047 7.046384 11.868396 12.866211 28 H 5.144798 4.144246 2.887034 7.638657 8.925438 29 H 5.020600 3.972918 2.706002 7.440836 9.146406 30 H 6.626220 5.890180 4.610976 8.594104 10.217470 31 H 6.742081 6.028545 4.739483 8.785924 10.039513 32 H 7.580055 6.507101 5.237865 9.973136 11.627284 33 H 8.510442 7.576661 6.252063 10.732930 12.232166 34 H 8.231993 7.279734 6.028335 10.609653 11.687793 35 H 8.280713 7.056875 5.935323 10.929649 12.349770 36 O 10.621955 9.449110 8.412481 13.282809 14.308921 37 O 8.518222 7.355749 6.497604 11.202377 12.120762 38 O 9.272460 8.268794 7.213660 11.771993 12.538553 39 H 10.192696 9.206078 8.155048 12.665296 13.362337 40 H 9.228200 8.064952 7.288960 11.913912 12.765194 16 17 18 19 20 16 H 0.000000 17 C 7.443530 0.000000 18 H 6.543972 2.121417 0.000000 19 H 4.215717 6.590753 4.746860 0.000000 20 H 4.706696 4.701828 5.187101 6.363702 0.000000 21 H 1.767135 7.959537 6.631399 3.247932 6.098272 22 H 3.546063 8.994308 7.558374 3.371833 6.875105 23 C 8.693935 1.525293 2.525699 7.268047 6.216440 24 C 9.957908 2.554898 4.045133 8.788498 7.020944 25 C 10.125012 3.145700 4.757682 9.412861 7.234201 26 C 10.526889 3.851481 5.721724 10.272652 7.259408 27 P 11.155285 5.255696 6.997961 11.321930 8.109106 28 H 7.346198 1.084862 2.779154 7.002833 4.581348 29 H 7.708887 1.083082 2.875001 7.042047 4.374642 30 H 8.941851 2.141032 2.555692 7.092721 6.548526 31 H 8.651005 2.151709 2.454138 7.065544 6.710510 32 H 10.163979 2.772970 4.501570 9.152888 6.802832 33 H 10.811243 3.469389 4.606075 9.307868 8.037709 34 H 10.110096 3.540408 4.783371 9.309917 7.672166 35 H 10.721265 4.008798 6.038884 10.561340 7.065869 36 O 12.592939 6.557593 8.335627 12.746314 9.408644 37 O 10.378564 5.333265 7.130674 11.111111 7.212115 38 O 10.848002 5.358289 6.723961 10.863243 8.439620 39 H 11.677120 6.250684 7.543867 11.655659 9.376600 40 H 11.014111 6.266045 8.065207 11.958841 7.834954 21 22 23 24 25 21 H 0.000000 22 H 2.847121 0.000000 23 C 9.002770 9.992990 0.000000 24 C 10.390416 11.434049 1.535087 0.000000 25 C 10.636181 12.001932 2.540015 1.504066 0.000000 26 C 11.222345 12.639058 3.625644 2.509762 1.322980 27 P 11.900160 13.607575 5.155870 4.178949 2.750247 28 H 7.969435 9.296819 2.162960 2.810351 2.840793 29 H 8.378916 9.184654 2.152651 2.789232 3.519641 30 H 9.155888 9.857473 1.086338 2.145483 3.452213 31 H 8.799605 9.979165 1.088506 2.156167 2.744002 32 H 10.725936 11.603150 2.163240 1.085333 2.135593 33 H 11.124590 12.103431 2.141663 1.087702 2.110118 34 H 10.496225 12.030701 2.839153 2.199112 1.077414 35 H 11.524454 12.771540 3.932269 2.757739 2.091866 36 O 13.357187 15.048710 6.312192 5.127602 3.795870 37 O 11.306914 13.073514 5.677663 4.962028 3.675265 38 O 11.411323 13.314920 5.144214 4.452380 2.962796 39 H 12.195564 14.160405 5.921486 5.158099 3.686445 40 H 12.001967 13.822457 6.621347 5.852825 4.550337 26 27 28 29 30 26 C 0.000000 27 P 1.780266 0.000000 28 H 3.345529 4.497988 0.000000 29 H 3.972954 5.486105 1.741482 0.000000 30 H 4.520035 6.135975 3.048217 2.488551 0.000000 31 H 3.974725 5.267131 2.512770 3.048746 1.745725 32 H 2.637463 4.416375 3.107597 2.567604 2.512789 33 H 3.156527 4.709016 3.817474 3.733650 2.394100 34 H 2.072890 2.895658 3.145333 4.166093 3.789249 35 H 1.077518 2.438620 3.629572 3.832472 4.689130 36 O 2.785884 1.458532 5.879365 6.701317 7.214134 37 O 2.632262 1.593217 4.418115 5.454251 6.688879 38 O 2.670375 1.596416 4.551111 5.879502 6.175893 39 H 3.398253 2.130390 5.475676 6.785861 6.920198 40 H 3.439631 2.139112 5.344321 6.344654 7.624954 31 32 33 34 35 31 H 0.000000 32 H 3.055139 0.000000 33 H 2.497192 1.744810 0.000000 34 H 2.607498 3.075943 2.542972 0.000000 35 H 4.523254 2.434963 3.446056 3.040254 0.000000 36 O 6.451532 5.260939 5.457322 3.964486 3.163551 37 O 5.878263 5.044772 5.726262 3.920477 2.932794 38 O 4.920656 5.027315 4.880044 2.503025 3.641521 39 H 5.631607 5.755571 5.441496 3.149002 4.337490 40 H 6.819030 5.889549 6.575988 4.770730 3.639804 36 37 38 39 40 36 O 0.000000 37 O 2.542929 0.000000 38 O 2.537486 2.536384 0.000000 39 H 2.532683 3.164331 0.950916 0.000000 40 H 2.582108 0.951236 3.066015 3.476151 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.038240 -0.740053 0.123193 2 6 0 -6.100986 -1.901620 1.103701 3 8 0 -7.037037 0.204222 0.363728 4 7 0 -0.425285 1.306128 -0.147858 5 6 0 -1.400211 0.446700 -0.474674 6 6 0 -2.703149 0.581885 0.031575 7 7 0 -3.289184 1.487322 0.892378 8 6 0 -4.507445 1.095700 0.978630 9 7 0 -4.786086 -0.018733 0.226223 10 6 0 -3.615640 -0.354839 -0.386694 11 7 0 -3.381047 -1.374253 -1.211966 12 6 0 -2.132545 -1.393187 -1.613161 13 7 0 -1.144556 -0.561177 -1.300175 14 1 0 -6.094370 -1.110894 -0.892231 15 1 0 -7.039009 -2.439215 0.991781 16 1 0 -5.291494 -2.595635 0.914359 17 6 0 0.950336 1.173026 -0.583272 18 1 0 -0.661014 2.011004 0.512972 19 1 0 -5.271036 1.571000 1.555461 20 1 0 -1.862489 -2.188927 -2.284000 21 1 0 -6.027876 -1.536302 2.121969 22 1 0 -7.879707 -0.226619 0.401053 23 6 0 1.747602 2.396285 -0.142225 24 6 0 3.213579 2.358385 -0.596060 25 6 0 4.022007 1.288580 0.085243 26 6 0 4.711592 0.345621 -0.535706 27 15 0 5.712180 -0.870977 0.293789 28 1 0 1.385838 0.264160 -0.181742 29 1 0 0.973805 1.083151 -1.662364 30 1 0 1.280579 3.288179 -0.550325 31 1 0 1.707717 2.488674 0.941620 32 1 0 3.267554 2.236921 -1.673223 33 1 0 3.667252 3.319458 -0.364514 34 1 0 4.027130 1.317910 1.162246 35 1 0 4.721891 0.284964 -1.611466 36 8 0 7.151848 -0.859001 0.060272 37 8 0 5.026265 -2.239033 -0.149251 38 8 0 5.349020 -0.697107 1.838596 39 1 0 6.135234 -0.683446 2.373313 40 1 0 5.658225 -2.946270 -0.222013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6535886 0.0740182 0.0706060 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.9094262417 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.45D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.005679 0.000331 -0.000482 Ang= 0.65 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999654 0.025500 -0.002322 0.006010 Ang= 3.01 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1377.40024719 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028812 -0.000048351 -0.000013660 2 6 -0.000037485 0.000024591 -0.000001477 3 8 -0.000084739 0.000042379 0.000002561 4 7 -0.000104955 0.000141105 -0.000475433 5 6 0.000257877 -0.000283574 0.000526020 6 6 -0.000027205 0.000177447 -0.000402929 7 7 -0.000059785 0.000027663 -0.000071922 8 6 0.000046873 -0.000069826 0.000226750 9 7 0.000038096 -0.000041963 0.000082751 10 6 0.000261855 0.000122118 -0.000236714 11 7 -0.000113616 -0.000098397 0.000112654 12 6 0.000091094 0.000145143 0.000029159 13 7 0.000098109 -0.000062035 -0.000123317 14 1 0.000035335 0.000001460 -0.000028169 15 1 -0.000020350 -0.000025225 -0.000015217 16 1 -0.000003393 0.000004544 0.000011504 17 6 -0.000161585 0.000196398 0.000100242 18 1 -0.000250095 0.000067815 0.000364821 19 1 0.000031593 -0.000023742 0.000011324 20 1 0.000035552 -0.000081713 -0.000037765 21 1 0.000001034 0.000013770 0.000016515 22 1 0.000080525 -0.000079661 0.000015336 23 6 -0.000103592 0.000055178 -0.000005289 24 6 -0.000073932 0.000055121 -0.000037787 25 6 -0.000044220 -0.000056329 -0.000047105 26 6 0.000343676 0.000689509 0.000232961 27 15 -0.000321119 -0.000845550 -0.000477253 28 1 -0.000007125 -0.000200642 0.000107628 29 1 0.000085695 -0.000040085 -0.000070201 30 1 0.000007849 0.000015642 -0.000025052 31 1 0.000022106 -0.000036297 -0.000015099 32 1 -0.000004542 -0.000001578 -0.000045839 33 1 -0.000026560 0.000003985 0.000011984 34 1 -0.000001681 0.000002949 -0.000001513 35 1 -0.000049715 -0.000027633 -0.000029401 36 8 -0.000054099 0.000163828 -0.000088461 37 8 0.000068905 -0.000030703 0.000017810 38 8 0.000082601 -0.000012488 0.000377396 39 1 -0.000076787 0.000062150 0.000009135 40 1 0.000066617 0.000052997 -0.000006946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845550 RMS 0.000171149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672964 RMS 0.000099542 Search for a local minimum. Step number 35 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 33 35 32 DE= 1.08D-05 DEPred=-3.35D-02 R=-3.23D-04 Trust test=-3.23D-04 RLast= 3.02D-01 DXMaxT set to 4.04D-01 ITU= -1 0 -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 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62705. Iteration 1 RMS(Cart)= 0.02944527 RMS(Int)= 0.00026917 Iteration 2 RMS(Cart)= 0.00061811 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 -0.00002 0.00030 0.00000 0.00030 2.87527 R2 2.63690 0.00004 0.00055 0.00000 0.00055 2.63746 R3 2.73769 -0.00002 -0.00124 0.00000 -0.00124 2.73646 R4 2.04559 0.00004 -0.00023 0.00000 -0.00023 2.04535 R5 2.05401 -0.00001 -0.00008 0.00000 -0.00008 2.05392 R6 2.04648 -0.00000 0.00026 0.00000 0.00026 2.04674 R7 2.04900 0.00002 0.00007 0.00000 0.00007 2.04907 R8 1.78987 0.00011 0.00031 0.00000 0.00031 1.79018 R9 2.53245 0.00066 0.00238 0.00000 0.00238 2.53483 R10 2.73823 0.00010 0.00050 0.00000 0.00050 2.73873 R11 1.87941 0.00041 0.00087 0.00000 0.00087 1.88028 R12 2.65385 -0.00019 -0.00054 0.00000 -0.00054 2.65331 R13 2.50888 0.00025 0.00004 0.00000 0.00004 2.50892 R14 2.60771 0.00009 0.00041 0.00000 0.00041 2.60812 R15 2.59453 0.00017 0.00047 0.00000 0.00047 2.59500 R16 2.42369 0.00014 -0.00008 0.00000 -0.00008 2.42361 R17 2.59500 0.00001 -0.00014 0.00000 -0.00014 2.59486 R18 2.01919 0.00002 0.00040 0.00000 0.00040 2.01959 R19 2.57626 0.00020 0.00054 0.00000 0.00054 2.57680 R20 2.51789 -0.00019 -0.00073 0.00000 -0.00073 2.51716 R21 2.47841 0.00001 -0.00001 0.00000 -0.00001 2.47840 R22 2.51150 0.00010 0.00013 0.00000 0.00013 2.51164 R23 2.03192 0.00002 -0.00003 0.00000 -0.00003 2.03190 R24 2.88239 0.00016 0.00024 0.00000 0.00024 2.88262 R25 2.05009 -0.00015 0.00038 0.00000 0.00038 2.05047 R26 2.04673 0.00009 -0.00057 0.00000 -0.00057 2.04616 R27 2.90089 0.00012 0.00036 0.00000 0.00036 2.90125 R28 2.05288 -0.00001 -0.00023 0.00000 -0.00023 2.05265 R29 2.05698 -0.00003 0.00019 0.00000 0.00019 2.05717 R30 2.84227 0.00000 -0.00005 0.00000 -0.00005 2.84222 R31 2.05098 0.00004 0.00010 0.00000 0.00010 2.05108 R32 2.05546 0.00003 0.00008 0.00000 0.00008 2.05554 R33 2.50007 0.00004 0.00012 0.00000 0.00012 2.50020 R34 2.03602 -0.00000 0.00005 0.00000 0.00005 2.03607 R35 3.36422 -0.00067 -0.00320 0.00000 -0.00320 3.36101 R36 2.03621 0.00003 0.00012 0.00000 0.00012 2.03634 R37 2.75623 0.00019 0.00014 0.00000 0.00014 2.75637 R38 3.01074 0.00013 0.00010 0.00000 0.00010 3.01085 R39 3.01679 0.00039 0.00189 0.00000 0.00189 3.01868 R40 1.79758 0.00007 0.00015 0.00000 0.00015 1.79773 R41 1.79697 0.00009 0.00015 0.00000 0.00015 1.79712 A1 1.95633 -0.00000 -0.00107 0.00000 -0.00107 1.95526 A2 1.94976 -0.00003 0.00052 0.00000 0.00052 1.95028 A3 1.91863 0.00001 0.00050 0.00000 0.00050 1.91913 A4 1.84364 0.00001 0.00081 0.00000 0.00081 1.84445 A5 1.93523 -0.00000 0.00108 0.00000 0.00108 1.93631 A6 1.85678 0.00001 -0.00186 0.00000 -0.00186 1.85492 A7 1.92501 -0.00006 -0.00009 0.00000 -0.00009 1.92492 A8 1.92387 0.00002 0.00053 0.00000 0.00053 1.92440 A9 1.92328 0.00002 0.00095 0.00000 0.00095 1.92423 A10 1.88611 0.00002 0.00008 0.00000 0.00008 1.88619 A11 1.89814 0.00001 -0.00091 0.00000 -0.00091 1.89723 A12 1.90679 -0.00002 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2.20641 0.00003 -0.00030 0.00000 -0.00030 2.20611 A32 2.23731 -0.00001 0.00053 0.00000 0.00053 2.23784 A33 1.94779 -0.00002 0.00015 0.00000 0.00015 1.94794 A34 2.24797 -0.00003 -0.00022 0.00000 -0.00022 2.24775 A35 2.02709 -0.00005 -0.00022 0.00000 -0.00022 2.02687 A36 2.00812 0.00008 0.00044 0.00000 0.00044 2.00856 A37 2.06977 0.00008 0.00042 0.00000 0.00042 2.07019 A38 1.91311 0.00027 0.00090 0.00000 0.00090 1.91401 A39 1.92500 -0.00021 0.00064 0.00000 0.00064 1.92564 A40 1.90453 -0.00009 -0.00285 0.00000 -0.00285 1.90168 A41 1.93374 0.00003 0.00030 0.00000 0.00030 1.93404 A42 1.92124 -0.00006 0.00067 0.00000 0.00067 1.92191 A43 1.86559 0.00004 0.00026 0.00000 0.00026 1.86584 A44 1.97564 0.00011 0.00062 0.00000 0.00062 1.97626 A45 1.90191 -0.00002 -0.00068 0.00000 -0.00068 1.90123 A46 1.91435 -0.00006 0.00039 0.00000 0.00039 1.91474 A47 1.89627 -0.00006 0.00033 0.00000 0.00033 1.89660 A48 1.90865 -0.00000 -0.00026 0.00000 -0.00026 1.90839 A49 1.86358 0.00002 -0.00046 0.00000 -0.00046 1.86313 A50 1.97898 0.00000 -0.00000 0.00000 -0.00000 1.97897 A51 1.92162 0.00001 0.00021 0.00000 0.00021 1.92183 A52 1.88974 -0.00001 -0.00021 0.00000 -0.00021 1.88954 A53 1.92115 -0.00001 -0.00005 0.00000 -0.00005 1.92111 A54 1.88374 0.00000 0.00012 0.00000 0.00012 1.88385 A55 1.86441 -0.00000 -0.00008 0.00000 -0.00008 1.86433 A56 2.18281 0.00002 0.00020 0.00000 0.00020 2.18301 A57 2.02194 -0.00001 0.00012 0.00000 0.00012 2.02206 A58 2.07842 -0.00001 -0.00031 0.00000 -0.00031 2.07811 A59 2.16681 0.00006 0.00032 0.00000 0.00032 2.16713 A60 2.11028 -0.00007 -0.00072 0.00000 -0.00072 2.10956 A61 2.00572 0.00001 0.00037 0.00000 0.00037 2.00609 A62 2.06527 0.00002 0.00038 0.00000 0.00038 2.06565 A63 1.78776 0.00003 -0.00190 0.00000 -0.00190 1.78586 A64 1.82202 0.00001 0.00205 0.00000 0.00205 1.82407 A65 1.96870 -0.00001 0.00238 0.00000 0.00238 1.97108 A66 1.95905 0.00000 -0.00151 0.00000 -0.00151 1.95754 A67 1.83866 -0.00006 -0.00166 0.00000 -0.00166 1.83700 A68 1.95376 0.00007 0.00181 0.00000 0.00181 1.95557 A69 1.93651 -0.00001 -0.00097 0.00000 -0.00097 1.93554 D1 1.09806 -0.00000 -0.00101 0.00000 -0.00101 1.09705 D2 -3.10378 -0.00000 -0.00063 0.00000 -0.00063 -3.10441 D3 -0.99784 0.00001 -0.00043 0.00000 -0.00043 -0.99827 D4 -3.11978 -0.00000 -0.00035 0.00000 -0.00035 -3.12013 D5 -1.03843 -0.00000 0.00003 0.00000 0.00003 -1.03840 D6 1.06751 0.00000 0.00023 0.00000 0.00023 1.06774 D7 -1.06266 -0.00000 -0.00202 0.00000 -0.00202 -1.06468 D8 1.01868 -0.00000 -0.00164 0.00000 -0.00164 1.01705 D9 3.12462 0.00000 -0.00143 0.00000 -0.00143 3.12319 D10 -0.91001 -0.00003 -0.01717 0.00000 -0.01717 -0.92718 D11 -3.03725 -0.00000 -0.01771 0.00000 -0.01771 -3.05496 D12 1.24140 -0.00002 -0.01650 0.00000 -0.01650 1.22490 D13 -1.63394 0.00002 0.05682 0.00000 0.05682 -1.57712 D14 1.46372 0.00003 0.04301 0.00000 0.04301 1.50673 D15 0.49752 0.00001 0.05634 0.00000 0.05634 0.55385 D16 -2.68800 0.00002 0.04253 0.00000 0.04252 -2.64548 D17 2.55540 0.00002 0.05708 0.00000 0.05709 2.61249 D18 -0.63012 0.00003 0.04327 0.00000 0.04327 -0.58684 D19 3.08173 0.00001 -0.01909 0.00000 -0.01909 3.06265 D20 -0.06345 -0.00005 -0.02185 0.00000 -0.02184 -0.08529 D21 0.06093 0.00006 0.02179 0.00000 0.02178 0.08271 D22 -3.08426 0.00000 0.01903 0.00000 0.01903 -3.06523 D23 3.04340 -0.00004 -0.02255 0.00000 -0.02254 3.02086 D24 -1.10612 0.00004 -0.02115 0.00000 -0.02114 -1.12726 D25 0.93825 -0.00008 -0.02216 0.00000 -0.02215 0.91610 D26 -0.22234 -0.00008 -0.06440 0.00000 -0.06441 -0.28675 D27 1.91133 -0.00000 -0.06300 0.00000 -0.06301 1.84832 D28 -2.32749 -0.00012 -0.06401 0.00000 -0.06402 -2.39151 D29 -0.00980 -0.00004 -0.00491 0.00000 -0.00491 -0.01471 D30 3.13197 -0.00004 -0.00376 0.00000 -0.00376 3.12821 D31 3.13533 0.00002 -0.00220 0.00000 -0.00219 3.13314 D32 -0.00608 0.00002 -0.00105 0.00000 -0.00105 -0.00713 D33 -3.13454 0.00003 0.00372 0.00000 0.00372 -3.13082 D34 0.00357 -0.00003 0.00105 0.00000 0.00105 0.00463 D35 -3.14085 0.00001 0.00057 0.00000 0.00057 -3.14028 D36 0.00057 0.00000 -0.00053 0.00000 -0.00053 0.00005 D37 -3.14000 0.00002 0.00081 0.00000 0.00081 -3.13919 D38 0.00831 -0.00001 0.00041 0.00000 0.00041 0.00872 D39 0.00173 0.00002 0.00171 0.00000 0.00171 0.00344 D40 -3.13314 -0.00001 0.00131 0.00000 0.00131 -3.13184 D41 -0.00277 -0.00003 -0.00091 0.00000 -0.00091 -0.00368 D42 -3.12634 0.00001 0.00149 0.00000 0.00149 -3.12485 D43 3.10857 0.00005 -0.00954 0.00000 -0.00955 3.09902 D44 0.00392 0.00004 0.00199 0.00000 0.00199 0.00591 D45 -0.05012 0.00001 -0.01183 0.00000 -0.01183 -0.06195 D46 3.12842 0.00000 -0.00029 0.00000 -0.00029 3.12812 D47 -3.10892 -0.00004 0.00927 0.00000 0.00925 -3.09967 D48 0.02579 -0.00001 0.00967 0.00000 0.00966 0.03545 D49 -0.00320 -0.00003 -0.00212 0.00000 -0.00212 -0.00532 D50 3.13152 -0.00000 -0.00172 0.00000 -0.00172 3.12980 D51 -0.00693 0.00002 0.00022 0.00000 0.00022 -0.00670 D52 -3.14028 -0.00002 -0.00026 0.00000 -0.00026 -3.14054 D53 0.00394 -0.00003 -0.00025 0.00000 -0.00025 0.00369 D54 3.14134 0.00007 0.00022 0.00000 0.00022 3.14156 D55 -0.00266 0.00004 -0.00040 0.00000 -0.00040 -0.00307 D56 -3.14009 -0.00006 -0.00087 0.00000 -0.00087 -3.14096 D57 -3.11404 -0.00002 0.00170 0.00000 0.00170 -3.11233 D58 -1.00203 -0.00003 0.00204 0.00000 0.00204 -0.99998 D59 1.03231 -0.00005 0.00133 0.00000 0.00133 1.03364 D60 1.04071 0.00005 0.00009 0.00000 0.00009 1.04080 D61 -3.13047 0.00004 0.00043 0.00000 0.00043 -3.13003 D62 -1.09612 0.00002 -0.00029 0.00000 -0.00029 -1.09641 D63 -1.01905 0.00001 -0.00083 0.00000 -0.00083 -1.01988 D64 1.09296 0.00000 -0.00049 0.00000 -0.00049 1.09247 D65 3.12730 -0.00002 -0.00121 0.00000 -0.00121 3.12609 D66 -1.18834 0.00001 0.00213 0.00000 0.00213 -1.18621 D67 0.97260 0.00001 0.00222 0.00000 0.00222 0.97482 D68 3.00502 0.00001 0.00212 0.00000 0.00212 3.00714 D69 2.97965 0.00000 0.00236 0.00000 0.00236 2.98201 D70 -1.14260 0.00000 0.00245 0.00000 0.00245 -1.14014 D71 0.88982 0.00000 0.00235 0.00000 0.00235 0.89218 D72 0.95166 0.00001 0.00286 0.00000 0.00286 0.95453 D73 3.11260 0.00001 0.00296 0.00000 0.00296 3.11556 D74 -1.13816 0.00001 0.00286 0.00000 0.00286 -1.13530 D75 2.17385 0.00001 -0.00426 0.00000 -0.00426 2.16959 D76 -0.97326 0.00000 -0.00376 0.00000 -0.00376 -0.97701 D77 0.01266 -0.00001 -0.00450 0.00000 -0.00450 0.00816 D78 -3.13445 -0.00001 -0.00400 0.00000 -0.00400 -3.13845 D79 -2.01608 0.00000 -0.00444 0.00000 -0.00444 -2.02053 D80 1.11999 -0.00000 -0.00394 0.00000 -0.00394 1.11605 D81 3.09790 -0.00002 -0.00056 0.00000 -0.00056 3.09734 D82 -0.01264 0.00001 0.00045 0.00000 0.00045 -0.01219 D83 -0.03801 -0.00002 -0.00108 0.00000 -0.00108 -0.03909 D84 3.13463 0.00002 -0.00007 0.00000 -0.00007 3.13456 D85 -2.02162 0.00002 0.00650 0.00000 0.00650 -2.01512 D86 2.08472 -0.00001 0.00469 0.00000 0.00469 2.08941 D87 0.17086 0.00004 0.00649 0.00000 0.00649 0.17734 D88 1.09060 -0.00001 0.00553 0.00000 0.00553 1.09612 D89 -1.08624 -0.00004 0.00371 0.00000 0.00371 -1.08253 D90 -3.00011 0.00001 0.00551 0.00000 0.00551 -2.99460 D91 2.57735 0.00002 0.02625 0.00000 0.02625 2.60359 D92 0.33807 -0.00002 0.02566 0.00000 0.02566 0.36374 D93 -1.80459 0.00003 0.02724 0.00000 0.02724 -1.77735 D94 -2.33817 0.00002 0.02056 0.00000 0.02056 -2.31762 D95 -0.08025 0.00005 0.02154 0.00000 0.02154 -0.05871 D96 2.06859 0.00000 0.02247 0.00000 0.02247 2.09106 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.139756 0.001800 NO RMS Displacement 0.029371 0.001200 NO Predicted change in Energy=-5.888633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.709194 -4.139029 2.031760 2 6 0 7.647717 -3.353659 2.935870 3 8 0 6.243352 -5.302828 2.645347 4 7 0 2.557231 -0.467742 -0.217570 5 6 0 3.774388 -1.031400 -0.207279 6 6 0 4.140985 -1.976678 0.764042 7 7 0 3.477686 -2.520035 1.845535 8 6 0 4.327648 -3.330625 2.360668 9 7 0 5.526658 -3.375034 1.692896 10 6 0 5.408843 -2.493644 0.659151 11 7 0 6.317201 -2.178556 -0.262747 12 6 0 5.858120 -1.287313 -1.108321 13 7 0 4.664455 -0.703451 -1.136213 14 1 0 7.202314 -4.366138 1.095413 15 1 0 8.535772 -3.939814 3.157473 16 1 0 7.961817 -2.439635 2.447012 17 6 0 2.157610 0.579433 -1.136333 18 1 0 1.957417 -0.701464 0.541132 19 1 0 4.154920 -3.947075 3.216428 20 1 0 6.534266 -0.979707 -1.885709 21 1 0 7.151959 -3.107513 3.868277 22 1 0 6.977338 -5.812200 2.960341 23 6 0 0.666387 0.859202 -0.978583 24 6 0 0.145732 1.931472 -1.946173 25 6 0 0.680396 3.307134 -1.656660 26 6 0 1.324071 4.070856 -2.524336 27 15 0 1.889821 5.720602 -2.175647 28 1 0 2.739296 1.478200 -0.959640 29 1 0 2.371532 0.259852 -2.148521 30 1 0 0.115123 -0.060908 -1.149966 31 1 0 0.456477 1.164665 0.044986 32 1 0 0.372094 1.651745 -2.970173 33 1 0 -0.938135 1.968845 -1.862387 34 1 0 0.508848 3.677690 -0.659596 35 1 0 1.517074 3.726741 -3.527092 36 8 0 1.304829 6.826490 -2.925531 37 8 0 3.463898 5.591808 -2.385899 38 8 0 1.688648 5.888049 -0.599822 39 1 0 1.261498 6.713445 -0.398180 40 1 0 3.850518 6.404220 -2.694955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521527 0.000000 3 O 1.395681 2.419897 0.000000 4 N 5.981357 6.647236 6.720256 0.000000 5 C 4.825323 5.502268 5.698979 1.341375 0.000000 6 C 3.588671 4.348572 4.361482 2.397651 1.404069 7 N 3.619180 4.390093 4.004066 3.052138 2.553059 8 C 2.536426 3.369606 2.764154 4.240023 3.490972 9 N 1.448071 2.458523 2.266540 4.573808 3.489088 10 C 2.506443 3.306907 3.540183 3.606191 2.358030 11 N 3.043333 3.658182 4.268904 4.131138 2.790151 12 C 4.326282 4.881385 5.510244 3.515822 2.284581 13 N 5.101000 5.701343 6.160144 2.310813 1.327663 14 H 1.082355 2.147272 2.049218 6.204693 4.956629 15 H 2.154833 1.086889 2.715744 7.693449 6.515459 16 H 2.151613 1.083089 3.345196 6.340182 5.153926 17 C 7.281319 7.886275 8.099098 1.449275 2.464121 18 H 6.051298 6.719258 6.630951 0.995003 1.992576 19 H 2.822162 3.553940 2.554555 5.143026 4.513063 20 H 5.035720 5.488446 6.269328 4.342994 3.230593 21 H 2.152408 1.084319 2.672177 6.691342 5.685805 22 H 1.932270 2.548417 0.947321 7.628873 6.568771 23 C 8.399999 9.044894 9.066754 2.432121 3.718730 24 C 9.785395 10.394553 10.516564 3.815707 4.996950 25 C 10.266264 10.677127 11.116887 4.454567 5.522351 26 C 10.824037 11.177020 11.780955 5.238389 6.116030 27 P 11.753337 11.900554 12.794968 6.524959 7.281180 28 H 7.500788 7.912930 8.441367 2.090575 2.817011 29 H 7.459237 8.169861 8.301541 2.071823 2.720985 30 H 8.380705 9.180209 8.912762 2.645518 3.901375 31 H 8.436404 8.971421 9.059706 2.673361 3.986837 32 H 9.935353 10.624035 10.694477 4.104129 5.138916 33 H 10.533382 11.183434 11.170079 4.567271 5.826553 34 H 10.333865 10.645689 11.156025 4.644982 5.748379 35 H 10.942087 11.379223 11.915109 5.443211 6.225474 36 O 13.191834 13.350044 14.231797 7.880823 8.673756 37 O 11.168565 11.218152 12.317950 6.499372 6.979231 38 O 11.518394 11.550792 12.510483 6.426246 7.237622 39 H 12.383787 12.379268 13.359369 7.299383 8.144549 40 H 11.902687 11.888697 13.088142 7.418483 7.841095 6 7 8 9 10 6 C 0.000000 7 N 1.380155 0.000000 8 C 2.101721 1.282519 0.000000 9 N 2.176754 2.225445 1.373141 0.000000 10 C 1.373215 2.266621 2.182815 1.363582 0.000000 11 N 2.414739 3.553070 3.488251 2.425090 1.332025 12 C 2.632398 3.988901 4.307129 3.509311 2.186559 13 N 2.346508 3.687712 4.386760 3.985550 2.642392 14 H 3.897571 4.224172 3.307093 2.036443 2.629277 15 H 5.375552 5.414904 4.326005 3.393925 4.255667 16 H 4.200651 4.525005 3.742794 2.715449 3.117217 17 C 3.752187 4.498982 5.676851 5.915474 4.820590 18 H 2.538470 2.705529 3.980101 4.605868 3.890782 19 H 3.145926 2.091515 1.068723 2.128390 3.197570 20 H 3.707145 5.063345 5.331763 4.422587 3.167790 21 H 4.470013 4.235197 3.209267 2.728635 3.703211 22 H 5.251652 4.932414 3.679494 3.106553 4.332258 23 C 4.811631 5.224776 6.489229 6.977663 6.034454 24 C 6.211357 6.730147 7.982918 8.387860 7.353211 25 C 6.764181 7.351605 8.573285 8.908262 7.833914 26 C 7.437816 8.195955 9.363048 9.533523 8.361377 27 P 8.541524 9.305875 10.413735 10.531989 9.375150 28 H 4.107554 4.939647 6.055750 6.193481 5.051981 29 H 4.076280 4.990374 6.086930 6.158223 4.968906 30 H 4.851924 5.131000 6.384432 6.953417 6.100376 31 H 4.894965 5.093790 6.368358 7.002229 6.187597 32 H 6.427625 7.087983 8.299897 8.578010 7.464924 33 H 6.947140 7.307408 8.581787 9.109919 8.158192 34 H 6.869574 7.314470 8.533564 8.969590 7.989644 35 H 7.604455 8.469435 9.611007 9.682987 8.447703 36 O 9.957535 10.716432 11.842649 11.967656 10.796193 37 O 8.225726 9.149165 10.143263 10.064581 8.856053 38 O 8.350331 8.937355 10.035576 10.285504 9.256223 39 H 9.228242 9.757198 10.857987 11.150856 10.153271 40 H 9.071301 10.019850 10.979718 10.848801 9.635891 11 12 13 14 15 11 N 0.000000 12 C 1.311512 0.000000 13 N 2.381269 1.329101 0.000000 14 H 2.722782 4.017769 4.983589 0.000000 15 H 4.440945 5.692326 6.625472 2.492378 0.000000 16 H 3.180522 4.288797 5.169761 2.472868 1.756336 17 C 5.066740 4.144792 2.816037 7.408671 8.918594 18 H 4.672873 4.275441 3.184579 6.422306 7.785044 19 H 4.461814 5.355248 5.452174 3.736433 4.381255 20 H 2.029374 1.075233 2.033286 4.560843 6.180772 21 H 4.315685 5.454692 6.083757 3.045561 1.764343 22 H 4.901780 6.187185 6.944818 2.370583 2.444055 23 C 6.455392 5.619471 4.295495 8.621136 10.102709 24 C 7.603505 6.610140 5.293177 9.935114 11.441677 25 C 7.988075 6.943950 5.677005 10.439752 11.721820 26 C 8.312718 7.160494 5.989913 10.901339 12.184516 27 P 9.255137 8.123881 7.074424 11.860216 12.881555 28 H 5.163228 4.170999 2.914964 7.635316 8.938939 29 H 5.007023 3.953737 2.685185 7.433664 9.153613 30 H 6.613423 5.872633 4.594504 8.590984 10.222880 31 H 6.754251 6.043183 4.753122 8.786325 10.050786 32 H 7.572692 6.496233 5.228262 9.969745 11.638695 33 H 8.508801 7.573656 6.249601 10.730681 12.241984 34 H 8.257727 7.312135 6.057279 10.610641 11.705891 35 H 8.280682 7.059452 5.937079 10.917151 12.358057 36 O 10.644489 9.479900 8.437343 13.274910 14.324900 37 O 8.545622 7.395053 6.529421 11.191781 12.136914 38 O 9.306301 8.314378 7.251967 11.765317 12.553377 39 H 10.229670 9.254478 8.193605 12.660224 13.380944 40 H 9.255496 8.106019 7.321965 11.899665 12.775036 16 17 18 19 20 16 H 0.000000 17 C 7.459487 0.000000 18 H 6.535016 2.120062 0.000000 19 H 4.166155 6.589768 4.745547 0.000000 20 H 4.789756 4.706124 5.187921 6.363832 0.000000 21 H 1.766897 7.973908 6.621346 3.179939 6.165829 22 H 3.550620 8.992524 7.561204 3.392686 6.858097 23 C 8.708635 1.525418 2.532187 7.271057 6.215824 24 C 9.974860 2.555681 4.049844 8.791095 7.020825 25 C 10.143202 3.145354 4.746570 9.404405 7.259288 26 C 10.543266 3.848555 5.707299 10.259498 7.284378 27 P 11.172626 5.252000 6.973405 11.299076 8.157762 28 H 7.364063 1.085063 2.759454 6.991219 4.615269 29 H 7.723823 1.082783 2.886148 7.047084 4.351314 30 H 8.953614 2.140554 2.581505 7.105466 6.526170 31 H 8.665497 2.152177 2.445694 7.061615 6.727959 32 H 10.182789 2.775048 4.514433 9.161364 6.787707 33 H 10.826577 3.470052 4.614290 9.312984 8.033137 34 H 10.130124 3.541877 4.766244 9.298088 7.713648 35 H 10.735400 4.003943 6.029373 10.550864 7.072270 36 O 12.611137 6.553944 8.313465 12.724636 9.453304 37 O 10.396748 5.328387 7.102272 11.083946 7.270637 38 O 10.862144 5.356228 6.692959 10.834017 8.502917 39 H 11.694796 6.242916 7.506496 11.622563 9.444544 40 H 11.025260 6.262858 8.034104 11.924195 7.898086 21 22 23 24 25 21 H 0.000000 22 H 2.858352 0.000000 23 C 9.016070 9.992539 0.000000 24 C 10.406075 11.432812 1.535277 0.000000 25 C 10.656159 12.005433 2.540148 1.504037 0.000000 26 C 11.240941 12.637876 3.624448 2.509924 1.323046 27 P 11.922865 13.611272 5.153926 4.177560 2.748979 28 H 7.988062 9.299311 2.163439 2.811633 2.840758 29 H 8.390082 9.175170 2.153020 2.790957 3.519629 30 H 9.164148 9.852004 1.086216 2.145800 3.452531 31 H 8.814677 9.984867 1.088606 2.156216 2.745161 32 H 10.741578 11.597876 2.163600 1.085387 2.135575 33 H 11.138202 12.101987 2.141707 1.087743 2.110210 34 H 10.520053 12.041732 2.840853 2.199184 1.077440 35 H 11.539082 12.762941 3.929548 2.757331 2.091558 36 O 13.380178 15.051821 6.309258 5.124826 3.792864 37 O 11.331138 13.075853 5.674871 4.960004 3.674154 38 O 11.433801 13.324445 5.145656 4.455081 2.965570 39 H 12.220941 14.171883 5.912967 5.148638 3.677554 40 H 12.018676 13.820286 6.620562 5.855902 4.551887 26 27 28 29 30 26 C 0.000000 27 P 1.778572 0.000000 28 H 3.342604 4.494247 0.000000 29 H 3.970159 5.482022 1.741568 0.000000 30 H 4.519062 6.134119 3.048173 2.488248 0.000000 31 H 3.974932 5.267090 2.513731 3.049196 1.745412 32 H 2.637637 4.414789 3.110628 2.571037 2.512442 33 H 3.158197 4.708625 3.818270 3.735830 2.395160 34 H 2.072781 2.894647 3.146853 4.167506 3.791120 35 H 1.077583 2.437380 3.625130 3.827515 4.686414 36 O 2.784752 1.458606 5.875936 6.697935 7.211399 37 O 2.628939 1.593271 4.413732 5.447877 6.685433 38 O 2.671865 1.597414 4.547538 5.877193 6.178084 39 H 3.392304 2.130708 5.468722 6.778254 6.911672 40 H 3.443346 2.140409 5.339645 6.343441 7.624831 31 32 33 34 35 31 H 0.000000 32 H 3.055414 0.000000 33 H 2.495941 1.744833 0.000000 34 H 2.610454 3.076024 2.541775 0.000000 35 H 4.522039 2.434491 3.448115 3.039977 0.000000 36 O 6.449801 5.258324 5.455078 3.960175 3.164706 37 O 5.878212 5.042294 5.725192 3.921261 2.927613 38 O 4.923858 5.029727 4.884079 2.506230 3.642746 39 H 5.624359 5.746912 5.430794 3.138571 4.333106 40 H 6.817604 5.895863 6.580040 4.769005 3.647781 36 37 38 39 40 36 O 0.000000 37 O 2.545039 0.000000 38 O 2.537107 2.535615 0.000000 39 H 2.530249 3.171697 0.950997 0.000000 40 H 2.590755 0.951317 3.054455 3.474740 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.037123 -0.743139 0.133227 2 6 0 -6.113268 -1.891095 1.128940 3 8 0 -7.034715 0.207793 0.353372 4 7 0 -0.422360 1.300259 -0.141722 5 6 0 -1.402799 0.451094 -0.483694 6 6 0 -2.699894 0.573196 0.039800 7 7 0 -3.273639 1.451428 0.936658 8 6 0 -4.492259 1.061082 1.022970 9 7 0 -4.783314 -0.026010 0.236183 10 6 0 -3.620154 -0.346704 -0.399089 11 7 0 -3.397348 -1.339381 -1.258880 12 6 0 -2.152957 -1.349531 -1.672947 13 7 0 -1.159071 -0.531020 -1.343192 14 1 0 -6.084932 -1.127079 -0.877612 15 1 0 -7.052965 -2.425617 1.016764 16 1 0 -5.305547 -2.591670 0.956130 17 6 0 0.953588 1.165735 -0.576539 18 1 0 -0.646307 1.973189 0.556164 19 1 0 -5.248227 1.520412 1.622719 20 1 0 -1.892746 -2.124039 -2.371912 21 1 0 -6.047107 -1.513229 2.143133 22 1 0 -7.880875 -0.217641 0.374257 23 6 0 1.750990 2.391935 -0.143543 24 6 0 3.216468 2.353317 -0.599567 25 6 0 4.026468 1.286120 0.083895 26 6 0 4.711983 0.338631 -0.534801 27 15 0 5.714370 -0.873274 0.295755 28 1 0 1.390197 0.258968 -0.170943 29 1 0 0.973975 1.069974 -1.654887 30 1 0 1.281988 3.280844 -0.555541 31 1 0 1.713002 2.490705 0.939908 32 1 0 3.269078 2.228536 -1.676473 33 1 0 3.669831 3.315462 -0.371700 34 1 0 4.036234 1.320960 1.160727 35 1 0 4.717279 0.272752 -1.610355 36 8 0 7.154004 -0.859536 0.061667 37 8 0 5.026967 -2.241869 -0.143492 38 8 0 5.353708 -0.699214 1.842156 39 1 0 6.142242 -0.665612 2.372704 40 1 0 5.653480 -2.955948 -0.194259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6519398 0.0738652 0.0706367 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.3991796659 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.46D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002412 0.000126 -0.000178 Ang= 0.28 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003269 -0.000205 0.000304 Ang= -0.38 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) = -1377.40026394 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098532 -0.000073351 -0.000136033 2 6 0.000068485 -0.000035898 0.000004390 3 8 0.000009971 -0.000009842 0.000019373 4 7 0.000077043 -0.000230330 -0.000187985 5 6 -0.000220008 -0.000020538 0.000209597 6 6 -0.000083153 0.000076416 -0.000081470 7 7 -0.000014710 -0.000090931 -0.000029824 8 6 -0.000167716 -0.000023345 -0.000042959 9 7 0.000207078 0.000272686 0.000214534 10 6 0.000025593 -0.000105102 -0.000134420 11 7 0.000050489 -0.000055877 0.000095766 12 6 -0.000075087 0.000091363 0.000054002 13 7 0.000028786 0.000067745 -0.000128787 14 1 -0.000005942 -0.000013914 0.000010629 15 1 0.000004158 0.000015312 -0.000006730 16 1 -0.000012744 -0.000001285 -0.000006503 17 6 0.000198144 0.000087286 0.000056141 18 1 0.000062884 0.000085185 0.000166815 19 1 0.000051163 0.000016792 0.000014939 20 1 0.000002387 -0.000017719 -0.000031805 21 1 -0.000018081 0.000007224 -0.000022098 22 1 -0.000021409 0.000012091 -0.000000597 23 6 -0.000089392 -0.000104274 -0.000010276 24 6 -0.000013994 0.000047930 0.000005145 25 6 -0.000002373 0.000046010 -0.000017782 26 6 -0.000015292 -0.000167846 -0.000069056 27 15 0.000196646 0.000115091 0.000183881 28 1 -0.000063946 0.000009847 -0.000004556 29 1 0.000026884 -0.000025706 0.000021275 30 1 0.000025334 0.000014490 -0.000022146 31 1 0.000020784 0.000015504 -0.000026550 32 1 0.000028425 -0.000015927 0.000015861 33 1 0.000009290 0.000005401 0.000008730 34 1 0.000003911 -0.000031533 0.000018227 35 1 -0.000062055 0.000020979 -0.000008486 36 8 0.000015245 -0.000005630 -0.000011853 37 8 -0.000077649 0.000066870 0.000016843 38 8 -0.000068811 -0.000012960 -0.000078163 39 1 0.000007392 -0.000011128 -0.000020982 40 1 -0.000009199 -0.000021087 -0.000037087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272686 RMS 0.000082294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291309 RMS 0.000043646 Search for a local minimum. Step number 36 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 33 34 32 35 36 ITU= 0 -1 0 -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 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00079 0.00081 0.00150 0.00228 Eigenvalues --- 0.00258 0.00301 0.00307 0.01141 0.01344 Eigenvalues --- 0.01587 0.01710 0.01860 0.02062 0.02101 Eigenvalues --- 0.02222 0.02421 0.02557 0.02742 0.03015 Eigenvalues --- 0.03129 0.03307 0.03387 0.03441 0.04022 Eigenvalues --- 0.04710 0.04895 0.05145 0.05383 0.05462 Eigenvalues --- 0.05608 0.05637 0.05723 0.06455 0.07915 Eigenvalues --- 0.08376 0.08598 0.09348 0.09640 0.10174 Eigenvalues --- 0.11808 0.12302 0.12882 0.12951 0.14555 Eigenvalues --- 0.15183 0.15615 0.15949 0.15982 0.15990 Eigenvalues --- 0.16001 0.16026 0.16099 0.16125 0.16340 Eigenvalues --- 0.16657 0.18788 0.19336 0.20248 0.20966 Eigenvalues --- 0.21731 0.21808 0.22071 0.22306 0.22406 Eigenvalues --- 0.22898 0.24048 0.24614 0.24849 0.25032 Eigenvalues --- 0.25846 0.27345 0.27830 0.28139 0.28880 Eigenvalues --- 0.29017 0.32147 0.32501 0.33687 0.33745 Eigenvalues --- 0.33768 0.33795 0.33803 0.33821 0.33859 Eigenvalues --- 0.33950 0.34048 0.34577 0.38254 0.38420 Eigenvalues --- 0.38472 0.38495 0.39011 0.40306 0.40918 Eigenvalues --- 0.41281 0.42011 0.43279 0.44244 0.46339 Eigenvalues --- 0.49594 0.49707 0.49774 0.51032 0.51913 Eigenvalues --- 0.56272 0.57619 0.59819 0.61881 0.64430 Eigenvalues --- 0.67905 0.68695 0.69424 1.15045 Eigenvalue 1 is 1.64D-06 Eigenvector: D26 D28 D27 D23 D21 1 0.51299 0.50244 0.50151 0.17636 -0.17468 D25 D20 D24 D22 D19 1 0.16581 0.16567 0.16488 -0.16240 0.15339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 RFO step: Lambda=-9.12950844D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58541 0.41459 Iteration 1 RMS(Cart)= 0.12431641 RMS(Int)= 0.01261469 Iteration 2 RMS(Cart)= 0.03894979 RMS(Int)= 0.00076336 Iteration 3 RMS(Cart)= 0.00102785 RMS(Int)= 0.00066284 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00066284 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87527 -0.00000 -0.00012 -0.00004 -0.00016 2.87511 R2 2.63746 0.00001 -0.00023 -0.00063 -0.00086 2.63659 R3 2.73646 -0.00004 0.00051 0.00128 0.00179 2.73825 R4 2.04535 -0.00001 0.00010 0.00020 0.00030 2.04565 R5 2.05392 -0.00001 0.00003 0.00024 0.00028 2.05420 R6 2.04674 -0.00000 -0.00011 -0.00013 -0.00024 2.04651 R7 2.04907 -0.00001 -0.00003 0.00014 0.00011 2.04918 R8 1.79018 -0.00002 -0.00013 0.00023 0.00010 1.79028 R9 2.53483 -0.00029 -0.00099 0.00542 0.00443 2.53927 R10 2.73873 -0.00002 -0.00021 0.00033 0.00012 2.73885 R11 1.88028 0.00007 -0.00036 0.00093 0.00057 1.88086 R12 2.65331 -0.00012 0.00022 0.00105 0.00127 2.65458 R13 2.50892 0.00008 -0.00002 -0.00276 -0.00279 2.50613 R14 2.60812 0.00002 -0.00017 -0.00038 -0.00057 2.60754 R15 2.59500 0.00006 -0.00019 -0.00063 -0.00083 2.59417 R16 2.42361 -0.00003 0.00003 0.00091 0.00094 2.42455 R17 2.59486 0.00007 0.00006 -0.00089 -0.00081 2.59405 R18 2.01959 -0.00001 -0.00017 -0.00010 -0.00027 2.01932 R19 2.57680 -0.00005 -0.00022 0.00038 0.00018 2.57697 R20 2.51716 -0.00005 0.00030 0.00056 0.00087 2.51803 R21 2.47840 0.00006 0.00000 -0.00145 -0.00145 2.47695 R22 2.51164 -0.00004 -0.00005 0.00126 0.00120 2.51284 R23 2.03190 0.00002 0.00001 -0.00028 -0.00027 2.03163 R24 2.88262 0.00002 -0.00010 0.00018 0.00008 2.88270 R25 2.05047 -0.00003 -0.00016 0.00409 0.00393 2.05440 R26 2.04616 -0.00001 0.00023 -0.00435 -0.00412 2.04205 R27 2.90125 0.00002 -0.00015 0.00047 0.00032 2.90157 R28 2.05265 -0.00002 0.00010 -0.00133 -0.00123 2.05142 R29 2.05717 -0.00002 -0.00008 0.00151 0.00143 2.05860 R30 2.84222 -0.00001 0.00002 0.00016 0.00019 2.84241 R31 2.05108 -0.00000 -0.00004 0.00016 0.00011 2.05120 R32 2.05554 -0.00001 -0.00003 0.00003 -0.00001 2.05553 R33 2.50020 0.00000 -0.00005 0.00003 -0.00002 2.50017 R34 2.03607 0.00001 -0.00002 -0.00002 -0.00004 2.03603 R35 3.36101 0.00015 0.00133 0.00027 0.00160 3.36261 R36 2.03634 -0.00001 -0.00005 0.00007 0.00002 2.03635 R37 2.75637 -0.00000 -0.00006 0.00004 -0.00001 2.75635 R38 3.01085 -0.00009 -0.00004 0.00125 0.00121 3.01205 R39 3.01868 -0.00009 -0.00078 0.00113 0.00035 3.01902 R40 1.79773 -0.00001 -0.00006 0.00027 0.00021 1.79794 R41 1.79712 -0.00002 -0.00006 0.00014 0.00008 1.79720 A1 1.95526 0.00001 0.00044 0.00069 0.00113 1.95639 A2 1.95028 0.00002 -0.00022 -0.00020 -0.00042 1.94987 A3 1.91913 -0.00002 -0.00021 0.00028 0.00008 1.91921 A4 1.84445 -0.00002 -0.00034 -0.00090 -0.00124 1.84321 A5 1.93631 0.00001 -0.00045 -0.00049 -0.00094 1.93537 A6 1.85492 0.00000 0.00077 0.00056 0.00133 1.85626 A7 1.92492 0.00003 0.00004 -0.00068 -0.00064 1.92428 A8 1.92440 -0.00002 -0.00022 0.00056 0.00034 1.92474 A9 1.92423 -0.00003 -0.00039 0.00014 -0.00025 1.92397 A10 1.88619 -0.00000 -0.00003 -0.00049 -0.00052 1.88567 A11 1.89723 0.00001 0.00038 -0.00008 0.00030 1.89752 A12 1.90619 0.00001 0.00025 0.00054 0.00078 1.90697 A13 1.91340 0.00001 -0.00006 0.00011 0.00004 1.91344 A14 2.16360 -0.00018 -0.00012 -0.00337 -0.00881 2.15479 A15 2.02912 0.00005 0.00078 -0.01217 -0.01697 2.01215 A16 2.07933 0.00012 0.00137 -0.01388 -0.01798 2.06134 A17 2.12366 0.00011 0.00009 -0.00393 -0.00386 2.11981 A18 2.09342 -0.00015 -0.00036 0.00421 0.00383 2.09725 A19 2.06609 0.00005 0.00028 -0.00033 -0.00006 2.06602 A20 2.32082 0.00002 0.00022 -0.00035 -0.00013 2.32069 A21 2.02826 -0.00003 -0.00026 0.00041 0.00016 2.02842 A22 1.93410 0.00001 0.00004 -0.00006 -0.00003 1.93407 A23 1.81838 -0.00001 -0.00003 -0.00010 -0.00013 1.81824 A24 1.98646 0.00001 -0.00005 0.00004 0.00002 1.98648 A25 2.18838 0.00004 0.00011 -0.00090 -0.00081 2.18757 A26 2.10816 -0.00004 -0.00005 0.00085 0.00079 2.10895 A27 2.23487 0.00004 0.00110 -0.00037 0.00056 2.23544 A28 2.20060 -0.00004 -0.00085 -0.00094 -0.00195 2.19866 A29 1.84661 0.00000 -0.00005 -0.00024 -0.00036 1.84625 A30 1.83921 -0.00001 0.00010 0.00033 0.00046 1.83967 A31 2.20611 0.00004 0.00012 -0.00083 -0.00072 2.20539 A32 2.23784 -0.00003 -0.00022 0.00050 0.00026 2.23810 A33 1.94794 -0.00004 -0.00006 0.00058 0.00052 1.94846 A34 2.24775 0.00002 0.00009 -0.00053 -0.00044 2.24731 A35 2.02687 -0.00001 0.00009 0.00057 0.00065 2.02753 A36 2.00856 -0.00001 -0.00018 -0.00005 -0.00024 2.00832 A37 2.07019 -0.00004 -0.00017 0.00068 0.00051 2.07070 A38 1.91401 0.00001 -0.00037 0.00104 0.00063 1.91465 A39 1.92564 0.00003 -0.00027 0.01260 0.01234 1.93798 A40 1.90168 -0.00003 0.00118 -0.01523 -0.01404 1.88764 A41 1.93404 -0.00000 -0.00013 -0.00088 -0.00104 1.93300 A42 1.92191 -0.00002 -0.00028 0.00133 0.00103 1.92293 A43 1.86584 0.00001 -0.00011 0.00086 0.00079 1.86663 A44 1.97626 0.00001 -0.00026 0.00029 0.00003 1.97629 A45 1.90123 -0.00001 0.00028 -0.00308 -0.00280 1.89844 A46 1.91474 -0.00000 -0.00016 0.00310 0.00294 1.91768 A47 1.89660 0.00000 -0.00014 0.00457 0.00444 1.90103 A48 1.90839 -0.00001 0.00011 -0.00343 -0.00332 1.90507 A49 1.86313 0.00002 0.00019 -0.00155 -0.00135 1.86177 A50 1.97897 0.00004 0.00000 -0.00017 -0.00017 1.97881 A51 1.92183 -0.00003 -0.00009 0.00020 0.00011 1.92194 A52 1.88954 -0.00001 0.00009 0.00030 0.00038 1.88992 A53 1.92111 -0.00000 0.00002 0.00007 0.00009 1.92120 A54 1.88385 -0.00002 -0.00005 0.00007 0.00002 1.88388 A55 1.86433 0.00002 0.00003 -0.00050 -0.00046 1.86387 A56 2.18301 0.00002 -0.00008 0.00040 0.00031 2.18333 A57 2.02206 -0.00004 -0.00005 0.00045 0.00040 2.02246 A58 2.07811 0.00002 0.00013 -0.00085 -0.00072 2.07739 A59 2.16713 -0.00005 -0.00013 0.00052 0.00038 2.16751 A60 2.10956 0.00002 0.00030 0.00044 0.00073 2.11029 A61 2.00609 0.00003 -0.00015 -0.00078 -0.00094 2.00514 A62 2.06565 -0.00002 -0.00016 -0.00082 -0.00098 2.06466 A63 1.78586 0.00005 0.00079 -0.00141 -0.00063 1.78523 A64 1.82407 -0.00004 -0.00085 0.00238 0.00153 1.82560 A65 1.97108 -0.00004 -0.00099 0.00238 0.00140 1.97247 A66 1.95754 -0.00000 0.00063 -0.00010 0.00053 1.95807 A67 1.83700 0.00007 0.00069 -0.00279 -0.00210 1.83490 A68 1.95557 0.00000 -0.00075 0.00000 -0.00075 1.95482 A69 1.93554 -0.00003 0.00040 0.00046 0.00086 1.93640 D1 1.09705 0.00001 0.00042 0.00105 0.00147 1.09852 D2 -3.10441 0.00001 0.00026 0.00037 0.00064 -3.10377 D3 -0.99827 -0.00001 0.00018 0.00150 0.00167 -0.99659 D4 -3.12013 0.00000 0.00015 0.00023 0.00038 -3.11975 D5 -1.03840 0.00000 -0.00001 -0.00045 -0.00046 -1.03886 D6 1.06774 -0.00002 -0.00010 0.00068 0.00058 1.06832 D7 -1.06468 0.00001 0.00084 0.00099 0.00183 -1.06286 D8 1.01705 0.00001 0.00068 0.00031 0.00099 1.01804 D9 3.12319 -0.00001 0.00059 0.00143 0.00203 3.12522 D10 -0.92718 0.00002 0.00712 0.02484 0.03196 -0.89523 D11 -3.05496 -0.00000 0.00734 0.02527 0.03261 -3.02235 D12 1.22490 -0.00000 0.00684 0.02534 0.03218 1.25708 D13 -1.57712 -0.00008 -0.02356 0.00207 -0.02149 -1.59861 D14 1.50673 0.00000 -0.01783 -0.03856 -0.05639 1.45034 D15 0.55385 -0.00006 -0.02336 0.00221 -0.02115 0.53270 D16 -2.64548 0.00001 -0.01763 -0.03842 -0.05605 -2.70153 D17 2.61249 -0.00006 -0.02367 0.00148 -0.02219 2.59030 D18 -0.58684 0.00001 -0.01794 -0.03915 -0.05709 -0.64393 D19 3.06265 0.00000 0.00791 -0.09794 -0.08973 2.97292 D20 -0.08529 -0.00001 0.00906 -0.10851 -0.09916 -0.18446 D21 0.08271 0.00004 -0.00903 0.11542 0.10610 0.18881 D22 -3.06523 0.00003 -0.00789 0.10485 0.09667 -2.96857 D23 3.02086 -0.00005 0.00935 -0.11832 -0.10934 2.91152 D24 -1.12726 -0.00003 0.00876 -0.11045 -0.10201 -1.22927 D25 0.91610 -0.00002 0.00918 -0.11117 -0.10238 0.81371 D26 -0.28675 -0.00010 0.02670 -0.33725 -0.31018 -0.59693 D27 1.84832 -0.00008 0.02612 -0.32937 -0.30286 1.54546 D28 -2.39151 -0.00006 0.02654 -0.33010 -0.30323 -2.69473 D29 -0.01471 -0.00001 0.00203 -0.02004 -0.01799 -0.03270 D30 3.12821 -0.00001 0.00156 -0.01555 -0.01397 3.11423 D31 3.13314 0.00001 0.00091 -0.00964 -0.00873 3.12441 D32 -0.00713 0.00000 0.00043 -0.00515 -0.00472 -0.01185 D33 -3.13082 0.00000 -0.00154 0.01708 0.01556 -3.11526 D34 0.00463 -0.00001 -0.00044 0.00684 0.00640 0.01103 D35 -3.14028 0.00002 -0.00024 0.00189 0.00166 -3.13862 D36 0.00005 0.00003 0.00022 -0.00241 -0.00219 -0.00215 D37 -3.13919 -0.00001 -0.00034 0.00116 0.00083 -3.13836 D38 0.00872 0.00000 -0.00017 0.00099 0.00081 0.00954 D39 0.00344 -0.00002 -0.00071 0.00468 0.00397 0.00741 D40 -3.13184 -0.00000 -0.00054 0.00450 0.00395 -3.12788 D41 -0.00368 -0.00002 0.00038 -0.00088 -0.00051 -0.00418 D42 -3.12485 -0.00001 -0.00062 -0.00012 -0.00075 -3.12560 D43 3.09902 0.00008 0.00396 -0.03035 -0.02642 3.07260 D44 0.00591 0.00001 -0.00082 0.00379 0.00296 0.00888 D45 -0.06195 0.00006 0.00491 -0.03109 -0.02621 -0.08816 D46 3.12812 -0.00000 0.00012 0.00305 0.00318 3.13130 D47 -3.09967 -0.00006 -0.00384 0.02834 0.02447 -3.07520 D48 0.03545 -0.00008 -0.00400 0.02852 0.02448 0.05994 D49 -0.00532 0.00001 0.00088 -0.00490 -0.00402 -0.00934 D50 3.12980 -0.00001 0.00071 -0.00473 -0.00401 3.12579 D51 -0.00670 0.00000 -0.00009 0.00133 0.00124 -0.00547 D52 -3.14054 0.00002 0.00011 0.00111 0.00122 -3.13933 D53 0.00369 -0.00001 0.00010 0.00053 0.00063 0.00432 D54 3.14156 0.00003 -0.00009 -0.00402 -0.00412 3.13744 D55 -0.00307 0.00002 0.00017 -0.00478 -0.00461 -0.00768 D56 -3.14096 -0.00003 0.00036 -0.00026 0.00009 -3.14087 D57 -3.11233 0.00002 -0.00071 0.00285 0.00214 -3.11019 D58 -0.99998 0.00002 -0.00085 0.00668 0.00583 -0.99416 D59 1.03364 0.00003 -0.00055 0.00480 0.00425 1.03789 D60 1.04080 -0.00002 -0.00004 -0.01310 -0.01314 1.02766 D61 -3.13003 -0.00002 -0.00018 -0.00928 -0.00945 -3.13949 D62 -1.09641 -0.00001 0.00012 -0.01115 -0.01103 -1.10744 D63 -1.01988 -0.00002 0.00034 -0.01445 -0.01411 -1.03399 D64 1.09247 -0.00002 0.00020 -0.01063 -0.01043 1.08204 D65 3.12609 -0.00001 0.00050 -0.01250 -0.01201 3.11408 D66 -1.18621 -0.00001 -0.00088 -0.00661 -0.00749 -1.19371 D67 0.97482 -0.00000 -0.00092 -0.00649 -0.00741 0.96741 D68 3.00714 -0.00000 -0.00088 -0.00680 -0.00768 2.99946 D69 2.98201 0.00000 -0.00098 -0.00612 -0.00710 2.97491 D70 -1.14014 0.00001 -0.00102 -0.00600 -0.00702 -1.14716 D71 0.89218 0.00001 -0.00098 -0.00631 -0.00729 0.88489 D72 0.95453 -0.00001 -0.00119 -0.00493 -0.00612 0.94841 D73 3.11556 -0.00001 -0.00123 -0.00481 -0.00604 3.10953 D74 -1.13530 -0.00001 -0.00119 -0.00512 -0.00631 -1.14161 D75 2.16959 0.00001 0.00177 -0.01049 -0.00872 2.16087 D76 -0.97701 0.00001 0.00156 -0.01016 -0.00860 -0.98561 D77 0.00816 0.00001 0.00187 -0.01069 -0.00882 -0.00066 D78 -3.13845 0.00002 0.00166 -0.01035 -0.00869 3.13605 D79 -2.02053 0.00000 0.00184 -0.01017 -0.00833 -2.02886 D80 1.11605 0.00001 0.00163 -0.00984 -0.00820 1.10785 D81 3.09734 -0.00001 0.00023 0.00642 0.00666 3.10400 D82 -0.01219 0.00001 -0.00019 -0.00074 -0.00093 -0.01312 D83 -0.03909 -0.00002 0.00045 0.00608 0.00653 -0.03257 D84 3.13456 0.00001 0.00003 -0.00109 -0.00106 3.13350 D85 -2.01512 -0.00000 -0.00270 -0.01461 -0.01730 -2.03242 D86 2.08941 0.00003 -0.00194 -0.01605 -0.01799 2.07143 D87 0.17734 -0.00006 -0.00269 -0.01330 -0.01599 0.16136 D88 1.09612 -0.00003 -0.00229 -0.00781 -0.01010 1.08603 D89 -1.08253 0.00000 -0.00154 -0.00925 -0.01079 -1.09332 D90 -2.99460 -0.00008 -0.00228 -0.00650 -0.00878 -3.00338 D91 2.60359 -0.00003 -0.01088 0.00824 -0.00264 2.60095 D92 0.36374 -0.00001 -0.01064 0.00881 -0.00183 0.36191 D93 -1.77735 -0.00003 -0.01129 0.00941 -0.00189 -1.77924 D94 -2.31762 0.00004 -0.00852 0.02569 0.01716 -2.30045 D95 -0.05871 -0.00002 -0.00893 0.02634 0.01741 -0.04130 D96 2.09106 -0.00002 -0.00932 0.02736 0.01804 2.10910 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.648599 0.001800 NO RMS Displacement 0.159819 0.001200 NO Predicted change in Energy=-7.765560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.674567 -4.141171 2.079378 2 6 0 7.714672 -3.298353 2.802305 3 8 0 6.211878 -5.194509 2.868715 4 7 0 2.552663 -0.476009 -0.234575 5 6 0 3.747763 -1.090159 -0.246491 6 6 0 4.128988 -1.972077 0.778298 7 7 0 3.512677 -2.384183 1.942052 8 6 0 4.352704 -3.196438 2.471888 9 7 0 5.499647 -3.365369 1.736819 10 6 0 5.359348 -2.565364 0.641411 11 7 0 6.220696 -2.376469 -0.357545 12 6 0 5.754183 -1.531981 -1.244818 13 7 0 4.592280 -0.885324 -1.248296 14 1 0 7.080514 -4.508152 1.145374 15 1 0 8.593406 -3.897115 3.028041 16 1 0 8.025040 -2.469018 2.178858 17 6 0 2.191920 0.588175 -1.149976 18 1 0 2.041928 -0.556143 0.615933 19 1 0 4.205792 -3.727412 3.387501 20 1 0 6.394347 -1.322931 -2.082858 21 1 0 7.306963 -2.914740 3.731010 22 1 0 6.947993 -5.681264 3.213272 23 6 0 0.687332 0.831884 -1.087934 24 6 0 0.209000 1.918038 -2.062130 25 6 0 0.682552 3.298104 -1.696629 26 6 0 1.374510 4.099760 -2.489702 27 15 0 1.875736 5.750129 -2.052236 28 1 0 2.739458 1.499754 -0.923915 29 1 0 2.479861 0.286746 -2.146941 30 1 0 0.173329 -0.096679 -1.316020 31 1 0 0.398399 1.108278 -0.074606 32 1 0 0.517253 1.674121 -3.073901 33 1 0 -0.878710 1.925070 -2.058091 34 1 0 0.421382 3.638504 -0.708320 35 1 0 1.658392 3.787433 -3.481200 36 8 0 1.342791 6.863476 -2.829371 37 8 0 3.465218 5.650020 -2.116092 38 8 0 1.528017 5.877964 -0.498186 39 1 0 1.056145 6.684352 -0.320563 40 1 0 3.864367 6.475053 -2.371461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521442 0.000000 3 O 1.395226 2.420374 0.000000 4 N 5.981462 6.620771 6.729377 0.000000 5 C 4.825403 5.468788 5.711573 1.343721 0.000000 6 C 3.588558 4.325823 4.369479 2.397693 1.404743 7 N 3.619863 4.385488 4.005287 3.049666 2.553328 8 C 2.537248 3.379703 2.757950 4.238611 3.491697 9 N 1.449018 2.458880 2.265881 4.573785 3.489870 10 C 2.506136 3.279373 3.549662 3.606971 2.358348 11 N 3.042822 3.614760 4.283711 4.132957 2.789681 12 C 4.324958 4.831438 5.526731 3.519289 2.284203 13 N 5.099987 5.655034 6.175917 2.314132 1.326189 14 H 1.082512 2.147369 2.048297 6.218028 4.972644 15 H 2.154407 1.087035 2.716669 7.670672 6.487050 16 H 2.151690 1.082964 3.345409 6.304257 5.106727 17 C 7.272521 7.824731 8.108599 1.449338 2.460434 18 H 6.037834 6.669331 6.631588 0.995307 1.984647 19 H 2.824400 3.583126 2.538877 5.140418 4.513401 20 H 5.034402 5.432345 6.288123 4.346489 3.229680 21 H 2.152196 1.084379 2.672099 6.654070 5.640702 22 H 1.931933 2.536721 0.947373 7.635526 6.579489 23 C 8.402983 9.031962 9.082571 2.432749 3.710595 24 C 9.781087 10.354158 10.532621 3.816304 4.986847 25 C 10.271576 10.639754 11.114868 4.458569 5.545743 26 C 10.811107 11.087609 11.768441 5.235580 6.131850 27 P 11.744650 11.812483 12.759427 6.521266 7.318110 28 H 7.504990 7.852343 8.441262 2.100885 2.860634 29 H 7.420497 8.046814 8.314380 2.060154 2.667424 30 H 8.375723 9.169688 8.942257 2.640956 3.861020 31 H 8.460889 9.012373 9.065584 2.678882 4.010101 32 H 9.913951 10.538413 10.720146 4.102161 5.106044 33 H 10.534226 11.169325 11.190991 4.567791 5.811863 34 H 10.363249 10.660045 11.151106 4.657898 5.799858 35 H 10.906182 11.241412 11.905081 5.432976 6.214477 36 O 13.176718 13.250638 14.197577 7.878121 8.701463 37 O 11.125165 11.059922 12.247296 6.473105 7.000375 38 O 11.554821 11.548712 12.484961 6.441457 7.317470 39 H 12.430540 12.399302 13.336432 7.315581 8.227595 40 H 11.849531 11.709490 13.005727 7.389459 7.858850 6 7 8 9 10 6 C 0.000000 7 N 1.379853 0.000000 8 C 2.101751 1.283016 0.000000 9 N 2.176863 2.225510 1.372713 0.000000 10 C 1.372776 2.265985 2.182255 1.363676 0.000000 11 N 2.414314 3.552685 3.488184 2.425736 1.332483 12 C 2.632098 3.988325 4.306793 3.509453 2.186694 13 N 2.345794 3.686521 4.386161 3.985580 2.642332 14 H 3.908699 4.227931 3.304721 2.038358 2.644015 15 H 5.357065 5.411298 4.334029 3.394312 4.234229 16 H 4.169860 4.519369 3.755137 2.715963 3.078788 17 C 3.745045 4.487755 5.666585 5.908058 4.815233 18 H 2.527262 2.695074 3.969309 4.593904 3.878517 19 H 3.145639 2.091410 1.068580 2.128353 3.197196 20 H 3.706677 5.062625 5.331420 4.422892 3.168043 21 H 4.439217 4.228294 3.223723 2.728783 3.668909 22 H 5.256801 4.928300 3.668724 3.104994 4.341324 23 C 4.815601 5.244662 6.506509 6.982445 6.029898 24 C 6.210260 6.742170 7.992839 8.386736 7.344121 25 C 6.765943 7.316966 8.545503 8.910378 7.856151 26 C 7.425239 8.139638 9.312439 9.518843 8.372973 27 P 8.527691 9.208742 10.326864 10.515796 9.409500 28 H 4.108762 4.888415 6.015668 6.194156 5.083232 29 H 4.047088 4.992037 6.080599 6.127042 4.919439 30 H 4.852888 5.196052 6.436143 6.955129 6.068009 31 H 4.912568 5.095382 6.375872 7.022642 6.214446 32 H 6.417073 7.113521 8.317981 8.565263 7.431195 33 H 6.950532 7.338602 8.609196 9.114468 8.146452 34 H 6.887307 7.270030 8.502086 8.990090 8.043212 35 H 7.577541 8.422522 9.564154 9.651194 8.429177 36 O 9.942090 10.629867 11.762856 11.948171 10.820447 37 O 8.180124 9.001067 10.004849 10.013044 8.870404 38 O 8.367652 8.840629 9.957157 10.305741 9.341711 39 H 9.251141 9.663969 10.784020 11.179196 10.246960 40 H 9.019146 9.859824 10.827476 10.788234 9.645802 11 12 13 14 15 11 N 0.000000 12 C 1.310743 0.000000 13 N 2.380901 1.329735 0.000000 14 H 2.746293 4.041010 5.004582 0.000000 15 H 4.405032 5.649103 6.585359 2.491314 0.000000 16 H 3.114091 4.213833 5.102677 2.473517 1.756022 17 C 5.064395 4.146537 2.818261 7.425599 8.862994 18 H 4.660831 4.265617 3.176162 6.425421 7.739653 19 H 4.462091 5.354980 5.451371 3.728367 4.405584 20 H 2.028991 1.075092 2.033578 4.586713 6.130544 21 H 4.264504 5.392774 6.023414 3.045613 1.764698 22 H 4.919488 6.206150 6.961035 2.381167 2.434108 23 C 6.437788 5.593340 4.268857 8.624177 10.090128 24 C 7.582143 6.581769 5.266337 9.939905 11.402811 25 C 8.041453 7.018211 5.743522 10.485634 11.690820 26 C 8.364996 7.242084 6.061864 10.948443 12.104047 27 P 9.369751 8.289957 7.214926 11.939294 12.806467 28 H 5.240696 4.287535 3.037559 7.695560 8.888917 29 H 4.928336 3.852633 2.577523 7.415955 9.036623 30 H 6.533511 5.762907 4.489285 8.557380 10.208422 31 H 6.791366 6.084799 4.789638 8.813813 10.091507 32 H 7.504341 6.407033 5.146789 9.954857 11.554073 33 H 8.473291 7.523821 6.203693 10.723702 12.226510 34 H 8.362715 7.447182 6.176811 10.684018 11.727230 35 H 8.280431 7.076233 5.952161 10.937154 12.227711 36 O 10.736874 9.615346 8.550022 13.342937 14.236256 37 O 8.666584 7.588123 6.688352 11.264812 11.996174 38 O 9.496140 8.563015 7.462871 11.891296 12.566072 39 H 10.429402 9.509676 8.406244 12.795083 13.416068 40 H 9.378570 8.303813 7.481076 11.972573 12.613496 16 17 18 19 20 16 H 0.000000 17 C 7.379217 0.000000 18 H 6.472979 2.109596 0.000000 19 H 4.198932 6.577892 4.735066 0.000000 20 H 4.704774 4.709882 5.178319 6.363657 0.000000 21 H 1.767337 7.890381 6.556469 3.224236 6.096539 22 H 3.542395 8.998001 7.555297 3.371582 6.881176 23 C 8.683884 1.525460 2.581610 7.293577 6.180868 24 C 9.915781 2.555882 4.080835 8.805903 6.983039 25 C 10.108967 3.149720 4.695856 9.360527 7.357156 26 C 10.448629 3.846330 5.636297 10.189322 7.400667 27 P 11.102723 5.249744 6.849511 11.173346 8.393269 28 H 7.301761 1.087142 2.661652 6.932655 4.761188 29 H 7.553528 1.080605 2.921595 7.051407 4.233010 30 H 8.915802 2.138061 2.726759 7.180953 6.386925 31 H 8.720137 2.154912 2.438919 7.061609 6.774603 32 H 10.056040 2.772233 4.573137 9.194107 6.671187 33 H 10.795207 3.469975 4.673002 9.351855 7.965393 34 H 10.171197 3.554487 4.687737 9.238736 7.885526 35 H 10.569467 3.994310 5.983331 10.494818 7.106368 36 O 12.523188 6.551396 8.210338 12.610042 9.648459 37 O 10.254625 5.308196 6.928648 10.898358 7.563263 38 O 10.911003 5.370984 6.550046 10.701976 8.834322 39 H 11.772713 6.256300 7.367059 11.492382 9.783592 40 H 10.863379 6.240548 7.853885 11.720601 8.203209 21 22 23 24 25 21 H 0.000000 22 H 2.837352 0.000000 23 C 9.004384 10.005866 0.000000 24 C 10.358441 11.445230 1.535445 0.000000 25 C 10.580242 11.999663 2.540231 1.504136 0.000000 26 C 11.094795 12.619669 3.621627 2.510207 1.323035 27 P 11.748366 13.569455 5.150856 4.178879 2.750013 28 H 7.875163 9.294896 2.164296 2.806014 2.839369 29 H 8.252317 9.182224 2.152169 2.797341 3.535728 30 H 9.181652 9.879178 1.085565 2.148729 3.453798 31 H 8.854132 9.990256 1.089362 2.154492 2.739897 32 H 10.651978 11.618290 2.163875 1.085447 2.135772 33 H 11.132956 12.120267 2.142136 1.087740 2.110311 34 H 10.491135 12.034684 2.844636 2.199526 1.077421 35 H 11.350835 12.745668 3.925042 2.758466 2.091985 36 O 13.199373 15.010074 6.312078 5.131423 3.798802 37 O 11.059056 12.997301 5.655811 4.953136 3.667518 38 O 11.339928 13.295368 5.149513 4.457213 2.967618 39 H 12.150331 14.146035 5.914074 5.144751 3.674208 40 H 11.715794 13.728584 6.601996 5.850109 4.546686 26 27 28 29 30 26 C 0.000000 27 P 1.779416 0.000000 28 H 3.327883 4.481608 0.000000 29 H 3.984766 5.497498 1.742002 0.000000 30 H 4.520007 6.133952 3.047518 2.481438 0.000000 31 H 3.966666 5.257406 2.520940 3.049913 1.744617 32 H 2.638163 4.416233 3.096941 2.576023 2.518762 33 H 3.161101 4.713605 3.815546 3.737913 2.396858 34 H 2.072325 2.894860 3.161363 4.188227 3.792417 35 H 1.077593 2.437488 3.597484 3.835345 4.688256 36 O 2.784692 1.458599 5.860969 6.709099 7.218146 37 O 2.629439 1.593910 4.378667 5.453126 6.670922 38 O 2.674268 1.597598 4.562627 5.906447 6.180647 39 H 3.389194 2.131477 5.484308 6.803821 6.910332 40 H 3.443165 2.140578 5.302302 6.345267 7.610873 31 32 33 34 35 31 H 0.000000 32 H 3.054517 0.000000 33 H 2.496472 1.744579 0.000000 34 H 2.608480 3.076356 2.539286 0.000000 35 H 4.513351 2.436017 3.454058 3.039940 0.000000 36 O 6.450031 5.260296 5.469715 3.968412 3.160146 37 O 5.848116 5.041395 5.722614 3.910621 2.932127 38 O 4.919895 5.032718 4.883750 2.506787 3.644954 39 H 5.620118 5.742272 5.423415 3.135358 4.329488 40 H 6.789017 5.894535 6.580070 4.760903 3.649814 36 37 38 39 40 36 O 0.000000 37 O 2.546750 0.000000 38 O 2.537708 2.534230 0.000000 39 H 2.531475 3.177640 0.951039 0.000000 40 H 2.592084 0.951427 3.053556 3.483691 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.034341 -0.730998 0.150066 2 6 0 -6.033228 -2.058376 0.893605 3 8 0 -7.003182 0.144722 0.641103 4 7 0 -0.414497 1.303373 -0.087779 5 6 0 -1.422497 0.523743 -0.514042 6 6 0 -2.688739 0.565693 0.092732 7 7 0 -3.196162 1.275018 1.162019 8 6 0 -4.416968 0.889018 1.244271 9 7 0 -4.771412 -0.035165 0.293168 10 6 0 -3.648717 -0.251910 -0.449927 11 7 0 -3.489721 -1.080365 -1.481380 12 6 0 -2.268840 -1.032597 -1.955948 13 7 0 -1.242145 -0.297006 -1.540016 14 1 0 -6.170016 -0.901471 -0.910294 15 1 0 -6.982107 -2.569585 0.752400 16 1 0 -5.247067 -2.699917 0.515204 17 6 0 0.954894 1.157074 -0.539383 18 1 0 -0.576221 1.773959 0.774212 19 1 0 -5.129976 1.241691 1.957787 20 1 0 -2.058793 -1.677576 -2.790038 21 1 0 -5.881056 -1.893843 1.954572 22 1 0 -7.842298 -0.293948 0.672218 23 6 0 1.766553 2.380364 -0.124895 24 6 0 3.224968 2.329813 -0.602451 25 6 0 4.040687 1.267623 0.082226 26 6 0 4.705374 0.303773 -0.533895 27 15 0 5.708042 -0.908661 0.297359 28 1 0 1.400754 0.247301 -0.145175 29 1 0 0.946172 1.062827 -1.615835 30 1 0 1.293230 3.268184 -0.532561 31 1 0 1.748921 2.486592 0.959132 32 1 0 3.260928 2.191490 -1.678447 33 1 0 3.685944 3.292702 -0.393827 34 1 0 4.073726 1.320417 1.157845 35 1 0 4.687305 0.218002 -1.607916 36 8 0 7.140285 -0.927772 0.021996 37 8 0 4.980808 -2.273185 -0.089625 38 8 0 5.394800 -0.694696 1.849268 39 1 0 6.198748 -0.649550 2.355335 40 1 0 5.592183 -3.000210 -0.143180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6346536 0.0736462 0.0710837 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1873.0977354824 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.50D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999411 -0.034237 -0.001932 0.001021 Ang= -3.93 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40026539 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460230 -0.000307034 -0.000436706 2 6 0.000142119 -0.000119638 0.000093597 3 8 0.000119755 -0.000059140 0.000145278 4 7 0.000255742 0.001527743 0.000173001 5 6 0.000530685 -0.001406194 0.000976713 6 6 -0.000540786 0.000770732 -0.000660254 7 7 0.000069783 -0.000599788 0.000020326 8 6 -0.000744439 0.000431295 0.000031318 9 7 0.000992114 0.000850593 0.000309270 10 6 0.000497878 -0.000550803 -0.000557524 11 7 0.000011561 -0.000456421 0.000655402 12 6 -0.000219462 0.000766566 0.000069416 13 7 0.000784038 -0.000324952 -0.000578936 14 1 0.000044584 0.000040641 0.000044814 15 1 -0.000042932 0.000041842 -0.000029532 16 1 -0.000041379 -0.000004541 0.000006339 17 6 -0.000496696 0.000259895 -0.000434015 18 1 -0.000668866 -0.000298946 0.000525147 19 1 0.000182590 0.000007825 0.000036010 20 1 0.000012411 -0.000151935 -0.000169963 21 1 -0.000026635 0.000022149 -0.000062039 22 1 -0.000129355 0.000002604 -0.000095539 23 6 -0.000356510 0.000195926 0.000182904 24 6 -0.000118779 0.000093596 -0.000038039 25 6 -0.000126623 0.000024031 -0.000217847 26 6 0.000452893 0.000297809 0.000166761 27 15 0.000190603 -0.000341206 0.000052633 28 1 -0.000059288 -0.000582981 0.000326452 29 1 -0.000032857 0.000020978 -0.000192356 30 1 0.000031577 0.000054427 -0.000070290 31 1 0.000177768 -0.000207094 -0.000195077 32 1 0.000074890 0.000006319 0.000026278 33 1 -0.000007528 0.000030778 0.000043684 34 1 -0.000006727 -0.000096951 0.000079431 35 1 -0.000179447 -0.000008703 -0.000040209 36 8 0.000155191 -0.000068101 0.000087816 37 8 -0.000427012 0.000318357 -0.000097677 38 8 -0.000114773 -0.000062876 -0.000098034 39 1 0.000089416 -0.000028413 -0.000111444 40 1 -0.000015278 -0.000088389 0.000032891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527743 RMS 0.000375437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531494 RMS 0.000210132 Search for a local minimum. Step number 37 out of a maximum of 216 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 31 32 36 37 DE= -1.44D-06 DEPred=-7.77D-05 R= 1.86D-02 Trust test= 1.86D-02 RLast= 6.12D-01 DXMaxT set to 2.02D-01 ITU= -1 0 -1 0 -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 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00048 0.00080 0.00133 0.00223 Eigenvalues --- 0.00258 0.00301 0.00307 0.01057 0.01345 Eigenvalues --- 0.01505 0.01708 0.01866 0.02058 0.02101 Eigenvalues --- 0.02220 0.02420 0.02549 0.02737 0.02989 Eigenvalues --- 0.03125 0.03308 0.03405 0.03436 0.04022 Eigenvalues --- 0.04717 0.04926 0.05143 0.05382 0.05469 Eigenvalues --- 0.05600 0.05641 0.05716 0.06460 0.07953 Eigenvalues --- 0.08384 0.08597 0.09299 0.09622 0.10161 Eigenvalues --- 0.11729 0.12321 0.12937 0.13033 0.14546 Eigenvalues --- 0.15180 0.15547 0.15677 0.15937 0.15987 Eigenvalues --- 0.16000 0.16018 0.16075 0.16096 0.16347 Eigenvalues --- 0.16660 0.18776 0.19352 0.20223 0.20897 Eigenvalues --- 0.21681 0.21787 0.22049 0.22214 0.22381 Eigenvalues --- 0.22948 0.24103 0.24417 0.24815 0.25019 Eigenvalues --- 0.25772 0.27216 0.27846 0.28139 0.28849 Eigenvalues --- 0.29012 0.31693 0.32499 0.33687 0.33747 Eigenvalues --- 0.33767 0.33794 0.33801 0.33821 0.33859 Eigenvalues --- 0.33938 0.34090 0.34646 0.38253 0.38443 Eigenvalues --- 0.38474 0.38493 0.39622 0.40319 0.40985 Eigenvalues --- 0.41287 0.41975 0.43218 0.44229 0.46419 Eigenvalues --- 0.49613 0.49721 0.50067 0.51135 0.51732 Eigenvalues --- 0.56477 0.57515 0.59800 0.61838 0.64375 Eigenvalues --- 0.67862 0.68651 0.69299 1.10396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 RFO step: Lambda=-1.37511677D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43355 0.18405 0.38240 Iteration 1 RMS(Cart)= 0.08385143 RMS(Int)= 0.00174094 Iteration 2 RMS(Cart)= 0.00483963 RMS(Int)= 0.00016569 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00016564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87511 -0.00001 -0.00002 0.00012 0.00010 2.87521 R2 2.63659 0.00007 0.00028 0.00027 0.00055 2.63715 R3 2.73825 -0.00019 -0.00054 -0.00061 -0.00115 2.73710 R4 2.04565 -0.00004 -0.00008 -0.00015 -0.00023 2.04542 R5 2.05420 -0.00006 -0.00012 -0.00017 -0.00030 2.05390 R6 2.04651 -0.00002 0.00003 -0.00004 -0.00001 2.04650 R7 2.04918 -0.00004 -0.00009 -0.00014 -0.00023 2.04895 R8 1.79028 -0.00014 -0.00017 -0.00033 -0.00051 1.78977 R9 2.53927 0.00153 -0.00342 0.00044 -0.00299 2.53628 R10 2.73885 0.00037 -0.00026 0.00020 -0.00006 2.73880 R11 1.88086 0.00082 -0.00066 0.00040 -0.00025 1.88060 R12 2.65458 -0.00076 -0.00051 -0.00107 -0.00159 2.65299 R13 2.50613 0.00086 0.00156 0.00101 0.00256 2.50870 R14 2.60754 0.00010 0.00017 0.00034 0.00050 2.60804 R15 2.59417 0.00057 0.00029 0.00061 0.00090 2.59507 R16 2.42455 -0.00038 -0.00050 -0.00063 -0.00113 2.42342 R17 2.59405 0.00038 0.00051 0.00060 0.00112 2.59517 R18 2.01932 0.00000 -0.00000 0.00004 0.00004 2.01937 R19 2.57697 -0.00022 -0.00031 -0.00041 -0.00071 2.57627 R20 2.51803 -0.00049 -0.00021 -0.00055 -0.00076 2.51727 R21 2.47695 0.00038 0.00083 0.00078 0.00160 2.47855 R22 2.51284 -0.00017 -0.00073 -0.00113 -0.00186 2.51097 R23 2.03163 0.00011 0.00016 0.00011 0.00027 2.03190 R24 2.88270 0.00019 -0.00014 0.00046 0.00032 2.88302 R25 2.05440 -0.00045 -0.00237 -0.00064 -0.00301 2.05139 R26 2.04205 0.00016 0.00255 -0.00006 0.00249 2.04454 R27 2.90157 0.00014 -0.00032 0.00068 0.00037 2.90194 R28 2.05142 -0.00005 0.00078 -0.00026 0.00053 2.05195 R29 2.05860 -0.00028 -0.00088 -0.00035 -0.00123 2.05737 R30 2.84241 -0.00008 -0.00009 -0.00024 -0.00033 2.84208 R31 2.05120 -0.00000 -0.00010 -0.00005 -0.00016 2.05104 R32 2.05553 0.00001 -0.00003 -0.00020 -0.00023 2.05530 R33 2.50017 0.00009 -0.00004 -0.00008 -0.00012 2.50005 R34 2.03603 0.00004 0.00000 0.00006 0.00006 2.03609 R35 3.36261 -0.00032 0.00032 0.00268 0.00300 3.36561 R36 2.03635 -0.00001 -0.00006 -0.00017 -0.00023 2.03613 R37 2.75635 -0.00016 -0.00005 -0.00020 -0.00025 2.75610 R38 3.01205 -0.00045 -0.00072 -0.00137 -0.00210 3.00996 R39 3.01902 -0.00021 -0.00092 -0.00107 -0.00199 3.01703 R40 1.79794 -0.00009 -0.00018 -0.00022 -0.00039 1.79754 R41 1.79720 -0.00009 -0.00010 -0.00032 -0.00042 1.79678 A1 1.95639 -0.00001 -0.00023 -0.00019 -0.00042 1.95597 A2 1.94987 0.00007 0.00004 0.00052 0.00056 1.95042 A3 1.91921 -0.00004 -0.00023 -0.00039 -0.00063 1.91858 A4 1.84321 -0.00004 0.00039 0.00043 0.00082 1.84403 A5 1.93537 0.00002 0.00012 -0.00021 -0.00009 1.93528 A6 1.85626 -0.00000 -0.00004 -0.00013 -0.00017 1.85608 A7 1.92428 0.00003 0.00040 0.00038 0.00078 1.92506 A8 1.92474 -0.00004 -0.00040 -0.00026 -0.00066 1.92408 A9 1.92397 -0.00003 -0.00022 -0.00030 -0.00052 1.92345 A10 1.88567 0.00001 0.00026 0.00016 0.00043 1.88609 A11 1.89752 0.00003 0.00018 0.00024 0.00042 1.89795 A12 1.90697 0.00000 -0.00021 -0.00020 -0.00042 1.90656 A13 1.91344 0.00006 -0.00008 0.00022 0.00014 1.91358 A14 2.15479 0.00050 0.00488 0.00191 0.00815 2.16294 A15 2.01215 -0.00013 0.01033 0.00054 0.01225 2.02440 A16 2.06134 -0.00026 0.01145 0.00106 0.01388 2.07522 A17 2.11981 -0.00008 0.00227 -0.00003 0.00225 2.12205 A18 2.09725 0.00035 -0.00251 0.00003 -0.00246 2.09479 A19 2.06602 -0.00028 0.00029 -0.00008 0.00021 2.06623 A20 2.32069 -0.00007 0.00028 0.00006 0.00035 2.32103 A21 2.02842 0.00017 -0.00032 0.00004 -0.00028 2.02813 A22 1.93407 -0.00010 0.00005 -0.00010 -0.00005 1.93402 A23 1.81824 0.00006 0.00005 0.00003 0.00008 1.81832 A24 1.98648 0.00010 -0.00006 0.00011 0.00007 1.98656 A25 2.18757 0.00011 0.00056 0.00051 0.00106 2.18864 A26 2.10895 -0.00021 -0.00049 -0.00059 -0.00109 2.10787 A27 2.23544 -0.00001 0.00069 0.00043 0.00105 2.23648 A28 2.19866 0.00003 0.00032 0.00049 0.00073 2.19938 A29 1.84625 -0.00000 0.00015 0.00007 0.00019 1.84644 A30 1.83967 -0.00006 -0.00017 -0.00008 -0.00024 1.83943 A31 2.20539 0.00019 0.00052 0.00024 0.00075 2.20614 A32 2.23810 -0.00013 -0.00035 -0.00017 -0.00053 2.23757 A33 1.94846 -0.00018 -0.00035 -0.00044 -0.00079 1.94767 A34 2.24731 -0.00000 0.00033 0.00031 0.00064 2.24795 A35 2.02753 -0.00004 -0.00029 -0.00012 -0.00041 2.02711 A36 2.00832 0.00004 -0.00003 -0.00017 -0.00021 2.00811 A37 2.07070 0.00010 -0.00045 -0.00003 -0.00049 2.07021 A38 1.91465 0.00045 -0.00070 0.00038 -0.00032 1.91433 A39 1.93798 -0.00057 -0.00723 -0.00142 -0.00865 1.92933 A40 1.88764 0.00008 0.00904 0.00077 0.00981 1.89745 A41 1.93300 0.00012 0.00047 0.00007 0.00055 1.93355 A42 1.92293 -0.00023 -0.00084 -0.00070 -0.00153 1.92140 A43 1.86663 0.00013 -0.00054 0.00092 0.00037 1.86700 A44 1.97629 0.00006 -0.00025 0.00006 -0.00020 1.97609 A45 1.89844 0.00001 0.00184 -0.00071 0.00114 1.89957 A46 1.91768 -0.00014 -0.00182 0.00011 -0.00170 1.91598 A47 1.90103 -0.00006 -0.00264 -0.00035 -0.00299 1.89804 A48 1.90507 0.00011 0.00198 0.00055 0.00253 1.90760 A49 1.86177 0.00002 0.00094 0.00035 0.00129 1.86306 A50 1.97881 0.00008 0.00010 0.00020 0.00029 1.97910 A51 1.92194 -0.00003 -0.00014 -0.00018 -0.00033 1.92162 A52 1.88992 -0.00003 -0.00014 -0.00036 -0.00050 1.88942 A53 1.92120 -0.00005 -0.00003 0.00047 0.00044 1.92163 A54 1.88388 -0.00003 -0.00006 -0.00065 -0.00071 1.88317 A55 1.86387 0.00005 0.00029 0.00053 0.00082 1.86469 A56 2.18333 0.00010 -0.00025 0.00062 0.00037 2.18370 A57 2.02246 -0.00015 -0.00027 -0.00100 -0.00127 2.02119 A58 2.07739 0.00005 0.00053 0.00038 0.00090 2.07829 A59 2.16751 -0.00008 -0.00034 -0.00164 -0.00198 2.16553 A60 2.11029 -0.00004 -0.00014 0.00065 0.00051 2.11080 A61 2.00514 0.00012 0.00039 0.00093 0.00132 2.00646 A62 2.06466 0.00007 0.00041 -0.00079 -0.00038 2.06428 A63 1.78523 0.00021 0.00108 0.00007 0.00115 1.78638 A64 1.82560 -0.00015 -0.00165 0.00058 -0.00107 1.82453 A65 1.97247 -0.00021 -0.00170 0.00008 -0.00162 1.97085 A66 1.95807 0.00001 0.00028 -0.00183 -0.00155 1.95652 A67 1.83490 0.00009 0.00183 0.00244 0.00427 1.83917 A68 1.95482 0.00005 -0.00027 -0.00039 -0.00066 1.95416 A69 1.93640 -0.00019 -0.00011 -0.00227 -0.00239 1.93402 D1 1.09852 0.00001 -0.00045 -0.00038 -0.00082 1.09770 D2 -3.10377 0.00001 -0.00012 -0.00010 -0.00022 -3.10399 D3 -0.99659 -0.00003 -0.00078 -0.00073 -0.00151 -0.99811 D4 -3.11975 0.00000 -0.00008 0.00040 0.00032 -3.11943 D5 -1.03886 0.00001 0.00025 0.00067 0.00092 -1.03794 D6 1.06832 -0.00003 -0.00042 0.00005 -0.00037 1.06795 D7 -1.06286 0.00001 -0.00026 0.00031 0.00005 -1.06281 D8 1.01804 0.00002 0.00006 0.00058 0.00065 1.01869 D9 3.12522 -0.00002 -0.00060 -0.00004 -0.00064 3.12457 D10 -0.89523 -0.00001 -0.01154 -0.00454 -0.01608 -0.91131 D11 -3.02235 -0.00007 -0.01170 -0.00535 -0.01705 -3.03940 D12 1.25708 -0.00005 -0.01192 -0.00534 -0.01726 1.23982 D13 -1.59861 -0.00011 -0.00955 -0.00504 -0.01460 -1.61321 D14 1.45034 0.00014 0.01550 0.01102 0.02652 1.47687 D15 0.53270 -0.00010 -0.00956 -0.00469 -0.01426 0.51845 D16 -2.70153 0.00014 0.01549 0.01137 0.02686 -2.67466 D17 2.59030 -0.00010 -0.00926 -0.00478 -0.01404 2.57625 D18 -0.64393 0.00015 0.01579 0.01129 0.02708 -0.61685 D19 2.97292 0.00007 0.05813 0.00765 0.06573 3.03865 D20 -0.18446 0.00007 0.06452 0.00137 0.06586 -0.11860 D21 0.18881 -0.00019 -0.06843 -0.00355 -0.07194 0.11687 D22 -2.96857 -0.00019 -0.06203 -0.00983 -0.07182 -3.04038 D23 2.91152 -0.00020 0.07055 -0.01451 0.05610 2.96762 D24 -1.22927 -0.00012 0.06587 -0.01512 0.05080 -1.17847 D25 0.81371 -0.00024 0.06646 -0.01434 0.05218 0.86590 D26 -0.59693 0.00009 0.20033 -0.00310 0.19717 -0.39976 D27 1.54546 0.00017 0.19565 -0.00371 0.19187 1.73733 D28 -2.69473 0.00006 0.19624 -0.00294 0.19325 -2.50149 D29 -0.03270 0.00003 0.01206 -0.00264 0.00941 -0.02328 D30 3.11423 0.00001 0.00935 -0.00305 0.00629 3.12052 D31 3.12441 0.00003 0.00578 0.00353 0.00931 3.13372 D32 -0.01185 0.00000 0.00307 0.00311 0.00619 -0.00566 D33 -3.11526 -0.00005 -0.01024 0.00208 -0.00818 -3.12344 D34 0.01103 -0.00005 -0.00403 -0.00401 -0.00804 0.00299 D35 -3.13862 0.00008 -0.00116 0.00038 -0.00078 -3.13940 D36 -0.00215 0.00010 0.00144 0.00077 0.00222 0.00007 D37 -3.13836 -0.00002 -0.00078 -0.00228 -0.00306 -3.14142 D38 0.00954 -0.00000 -0.00062 -0.00052 -0.00114 0.00839 D39 0.00741 -0.00004 -0.00290 -0.00261 -0.00551 0.00190 D40 -3.12788 -0.00002 -0.00274 -0.00085 -0.00359 -3.13147 D41 -0.00418 -0.00013 0.00063 0.00144 0.00208 -0.00211 D42 -3.12560 0.00001 -0.00014 -0.00095 -0.00110 -3.12670 D43 3.07260 0.00032 0.01862 0.01043 0.02904 3.10164 D44 0.00888 0.00011 -0.00244 -0.00309 -0.00553 0.00335 D45 -0.08816 0.00020 0.01937 0.01272 0.03209 -0.05608 D46 3.13130 -0.00001 -0.00169 -0.00080 -0.00249 3.12881 D47 -3.07520 -0.00024 -0.01740 -0.00988 -0.02728 -3.10248 D48 0.05994 -0.00025 -0.01756 -0.01168 -0.02924 0.03070 D49 -0.00934 -0.00004 0.00309 0.00327 0.00636 -0.00298 D50 3.12579 -0.00005 0.00293 0.00147 0.00440 3.13019 D51 -0.00547 0.00005 -0.00079 -0.00105 -0.00183 -0.00730 D52 -3.13933 0.00007 -0.00059 0.00111 0.00052 -3.13881 D53 0.00432 -0.00011 -0.00026 0.00009 -0.00017 0.00415 D54 3.13744 0.00018 0.00225 0.00155 0.00380 3.14124 D55 -0.00768 0.00011 0.00277 0.00252 0.00528 -0.00239 D56 -3.14087 -0.00018 0.00028 0.00107 0.00135 -3.13952 D57 -3.11019 -0.00017 -0.00187 -0.00599 -0.00785 -3.11804 D58 -0.99416 -0.00021 -0.00408 -0.00690 -0.01098 -1.00514 D59 1.03789 -0.00026 -0.00291 -0.00682 -0.00973 1.02816 D60 1.02766 0.00016 0.00741 -0.00450 0.00290 1.03057 D61 -3.13949 0.00012 0.00519 -0.00541 -0.00022 -3.13971 D62 -1.10744 0.00007 0.00636 -0.00534 0.00102 -1.10642 D63 -1.03399 0.00007 0.00831 -0.00524 0.00307 -1.03092 D64 1.08204 0.00003 0.00609 -0.00615 -0.00005 1.08199 D65 3.11408 -0.00002 0.00726 -0.00607 0.00119 3.11528 D66 -1.19371 0.00004 0.00343 -0.00979 -0.00636 -1.20007 D67 0.96741 0.00001 0.00335 -0.00917 -0.00582 0.96159 D68 2.99946 0.00004 0.00354 -0.00885 -0.00531 2.99415 D69 2.97491 0.00003 0.00312 -0.00868 -0.00556 2.96935 D70 -1.14716 0.00000 0.00304 -0.00806 -0.00503 -1.15218 D71 0.88489 0.00003 0.00323 -0.00774 -0.00451 0.88038 D72 0.94841 -0.00001 0.00237 -0.00920 -0.00683 0.94158 D73 3.10953 -0.00004 0.00229 -0.00858 -0.00630 3.10323 D74 -1.14161 -0.00001 0.00248 -0.00826 -0.00578 -1.14739 D75 2.16087 0.00001 0.00657 -0.01031 -0.00374 2.15713 D76 -0.98561 0.00002 0.00631 -0.00877 -0.00247 -0.98808 D77 -0.00066 0.00002 0.00672 -0.01057 -0.00385 -0.00452 D78 3.13605 0.00004 0.00645 -0.00904 -0.00258 3.13346 D79 -2.02886 0.00001 0.00642 -0.01108 -0.00467 -2.03352 D80 1.10785 0.00002 0.00615 -0.00955 -0.00340 1.10445 D81 3.10400 -0.00007 -0.00356 -0.00125 -0.00481 3.09919 D82 -0.01312 0.00005 0.00035 0.00176 0.00212 -0.01100 D83 -0.03257 -0.00008 -0.00328 -0.00283 -0.00611 -0.03868 D84 3.13350 0.00004 0.00063 0.00019 0.00082 3.13432 D85 -2.03242 0.00005 0.00731 0.01400 0.02131 -2.01111 D86 2.07143 0.00011 0.00840 0.01434 0.02274 2.09417 D87 0.16136 -0.00001 0.00657 0.01149 0.01806 0.17942 D88 1.08603 -0.00006 0.00361 0.01115 0.01475 1.10078 D89 -1.09332 -0.00001 0.00469 0.01149 0.01618 -1.07714 D90 -3.00338 -0.00013 0.00287 0.00863 0.01150 -2.99188 D91 2.60095 0.00006 -0.00854 -0.00594 -0.01449 2.58647 D92 0.36191 -0.00005 -0.00878 -0.00506 -0.01384 0.34808 D93 -1.77924 -0.00000 -0.00935 -0.00450 -0.01384 -1.79308 D94 -2.30045 0.00005 -0.01758 0.01750 -0.00008 -2.30053 D95 -0.04130 0.00003 -0.01810 0.01569 -0.00240 -0.04370 D96 2.10910 -0.00016 -0.01881 0.01634 -0.00248 2.10662 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.356387 0.001800 NO RMS Displacement 0.084090 0.001200 NO Predicted change in Energy=-6.745039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.684326 -4.153209 2.056303 2 6 0 7.692776 -3.349302 2.863586 3 8 0 6.207431 -5.257620 2.763633 4 7 0 2.569736 -0.456990 -0.219482 5 6 0 3.774722 -1.048045 -0.217494 6 6 0 4.141495 -1.966657 0.778787 7 7 0 3.494294 -2.449071 1.898220 8 6 0 4.335467 -3.263919 2.420756 9 7 0 5.514169 -3.367108 1.723632 10 6 0 5.390836 -2.524070 0.659363 11 7 0 6.281338 -2.270556 -0.298332 12 6 0 5.823265 -1.399138 -1.164977 13 7 0 4.646440 -0.782423 -1.182859 14 1 0 7.124023 -4.458133 1.115424 15 1 0 8.569590 -3.953722 3.080783 16 1 0 8.014348 -2.480431 2.302818 17 6 0 2.182125 0.586531 -1.147553 18 1 0 1.998400 -0.628836 0.577018 19 1 0 4.170869 -3.841076 3.304899 20 1 0 6.485300 -1.140352 -1.971744 21 1 0 7.251218 -3.026863 3.799892 22 1 0 6.936949 -5.766779 3.088546 23 6 0 0.684173 0.850016 -1.028124 24 6 0 0.178562 1.923356 -2.003052 25 6 0 0.675706 3.305484 -1.679827 26 6 0 1.347400 4.086195 -2.510233 27 15 0 1.869608 5.743484 -2.119507 28 1 0 2.748891 1.493128 -0.959742 29 1 0 2.424002 0.265257 -2.151962 30 1 0 0.149082 -0.075244 -1.219506 31 1 0 0.442492 1.147107 -0.008996 32 1 0 0.446999 1.658933 -3.020912 33 1 0 -0.907995 1.939932 -1.957959 34 1 0 0.451149 3.664984 -0.689252 35 1 0 1.593917 3.754460 -3.505285 36 8 0 1.298203 6.846235 -2.884076 37 8 0 3.452899 5.644425 -2.262304 38 8 0 1.594210 5.891830 -0.553906 39 1 0 1.131393 6.701219 -0.367523 40 1 0 3.835192 6.462970 -2.560053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521494 0.000000 3 O 1.395517 2.420314 0.000000 4 N 5.980893 6.642011 6.721447 0.000000 5 C 4.824727 5.489989 5.703131 1.342141 0.000000 6 C 3.588738 4.343925 4.363271 2.397095 1.403904 7 N 3.620135 4.401090 3.999749 3.050879 2.552990 8 C 2.537873 3.387464 2.756203 4.238810 3.490687 9 N 1.448410 2.458890 2.266330 4.573201 3.488796 10 C 2.505724 3.292193 3.545007 3.606077 2.357827 11 N 3.041559 3.626785 4.278275 4.131735 2.790016 12 C 4.324694 4.850519 5.519913 3.516682 2.284189 13 N 5.099740 5.678270 6.167567 2.312294 1.327546 14 H 1.082389 2.146872 2.048393 6.207467 4.962175 15 H 2.154896 1.086877 2.716713 7.688767 6.504794 16 H 2.151259 1.082961 3.345157 6.332465 5.135964 17 C 7.280086 7.870660 8.102750 1.449308 2.464390 18 H 6.047098 6.712321 6.627433 0.995172 1.990554 19 H 2.823807 3.583354 2.539123 5.141685 4.512782 20 H 5.034092 5.451410 6.281155 4.343852 3.230038 21 H 2.151773 1.084255 2.672003 6.684003 5.669315 22 H 1.932085 2.542848 0.947105 7.629512 6.572368 23 C 8.399273 9.049873 9.065705 2.432594 3.716350 24 C 9.784067 10.389826 10.518315 3.816396 4.994979 25 C 10.280773 10.684945 11.120750 4.458270 5.540356 26 C 10.826994 11.154744 11.778812 5.232797 6.124456 27 P 11.771297 11.891983 12.793985 6.522741 7.305613 28 H 7.514340 7.906261 8.449711 2.093571 2.839159 29 H 7.441955 8.122853 8.305395 2.068177 2.700255 30 H 8.370791 9.181417 8.912127 2.646761 3.885311 31 H 8.445075 9.002002 9.052210 2.672564 3.995738 32 H 9.922870 10.592970 10.699637 4.102578 5.124512 33 H 10.530147 11.189126 11.168145 4.567510 5.821088 34 H 10.368930 10.689435 11.165574 4.658301 5.786306 35 H 10.925876 11.323517 11.908041 5.430013 6.215267 36 O 13.206265 13.336984 14.230264 7.877433 8.692725 37 O 11.184191 11.186529 12.316739 6.494641 7.005282 38 O 11.559640 11.587505 12.513916 6.432030 7.282148 39 H 12.430953 12.429995 13.363537 7.302787 8.189065 40 H 11.921894 11.856538 13.089743 7.413872 7.868074 6 7 8 9 10 6 C 0.000000 7 N 1.380117 0.000000 8 C 2.101564 1.282416 0.000000 9 N 2.176747 2.225571 1.373306 0.000000 10 C 1.373253 2.266553 2.182586 1.363302 0.000000 11 N 2.414844 3.553072 3.488069 2.424729 1.332083 12 C 2.632233 3.988689 4.306789 3.508918 2.186478 13 N 2.346367 3.687575 4.386408 3.985128 2.642205 14 H 3.900801 4.221851 3.302436 2.037617 2.636765 15 H 5.371744 5.424118 4.340422 3.394345 4.244015 16 H 4.193521 4.538234 3.763234 2.715243 3.096073 17 C 3.750826 4.495932 5.674124 5.914177 4.820437 18 H 2.534430 2.701210 3.975540 4.601466 3.886813 19 H 3.145719 2.091453 1.068603 2.128264 3.197137 20 H 3.706970 5.063150 5.331545 4.422368 3.167847 21 H 4.463349 4.250256 3.234165 2.728363 3.684664 22 H 5.252663 4.927061 3.671234 3.105755 4.336652 23 C 4.811617 5.229173 6.492394 6.977475 6.031977 24 C 6.210932 6.732914 7.984845 8.387245 7.350908 25 C 6.771408 7.339058 8.565378 8.917272 7.854169 26 C 7.433817 8.170270 9.341700 9.530965 8.372055 27 P 8.544464 9.268209 10.384015 10.538284 9.406042 28 H 4.114845 4.925902 6.047684 6.202350 5.073387 29 H 4.064544 4.991701 6.084286 6.145196 4.948333 30 H 4.848710 5.152254 6.398826 6.948568 6.083000 31 H 4.898852 5.087580 6.365225 7.007285 6.197608 32 H 6.421208 7.096447 8.304601 8.570180 7.448722 33 H 6.946119 7.315300 8.587613 9.108401 8.151868 34 H 6.891239 7.303247 8.530520 8.994804 8.032662 35 H 7.587794 8.443525 9.586016 9.665748 8.436874 36 O 9.958310 10.681568 11.814458 11.971537 10.821655 37 O 8.225022 9.100350 10.102899 10.066988 8.889098 38 O 8.367829 8.899094 10.009538 10.309277 9.312023 39 H 9.246990 9.718267 10.832570 11.178231 10.212899 40 H 9.071951 9.970802 10.939429 10.853541 9.672205 11 12 13 14 15 11 N 0.000000 12 C 1.311593 0.000000 13 N 2.381139 1.328749 0.000000 14 H 2.737574 4.031085 4.993132 0.000000 15 H 4.414472 5.665217 6.605066 2.491332 0.000000 16 H 3.132627 4.242127 5.135755 2.472628 1.756163 17 C 5.068301 4.147419 2.819243 7.415663 8.904630 18 H 4.669587 4.272880 3.183217 6.420701 7.778448 19 H 4.461377 5.354742 5.451743 3.727691 4.405867 20 H 2.029599 1.075237 2.032698 4.576706 6.147141 21 H 4.278797 5.416499 6.053940 3.044846 1.764735 22 H 4.911653 6.197502 6.952348 2.375029 2.439827 23 C 6.449715 5.611389 4.288165 8.616432 10.106375 24 C 7.598608 6.603333 5.287333 9.934169 11.436554 25 C 8.026449 6.992561 5.720550 10.472248 11.733410 26 C 8.345330 7.206383 6.029015 10.932533 12.167980 27 P 9.327641 8.219464 7.153710 11.922527 12.882879 28 H 5.203938 4.226003 2.971297 7.672392 8.937257 29 H 4.974469 3.911437 2.641217 7.421349 9.107671 30 H 6.578186 5.826836 4.552766 8.562209 10.219591 31 H 6.771725 6.064023 4.772234 8.793514 10.080422 32 H 7.542734 6.457594 5.193646 9.955421 11.606423 33 H 8.495239 7.555665 6.234079 10.718872 12.245354 34 H 8.329140 7.398059 6.133803 10.666261 11.754443 35 H 8.279933 7.065692 5.940948 10.926102 12.306599 36 O 10.706708 9.561258 8.503014 13.331350 14.321022 37 O 8.631581 7.512293 6.625263 11.267115 12.118314 38 O 9.415893 8.450831 7.365958 11.852731 12.601658 39 H 10.345022 9.394966 8.308142 12.753112 13.444157 40 H 9.347379 8.228695 7.419602 11.983156 12.756999 16 17 18 19 20 16 H 0.000000 17 C 7.438155 0.000000 18 H 6.526747 2.117786 0.000000 19 H 4.198554 6.586588 4.741249 0.000000 20 H 4.733464 4.709431 5.185568 6.363448 0.000000 21 H 1.766970 7.951701 6.612833 3.224363 6.120240 22 H 3.546582 8.995412 7.556156 3.377327 6.871270 23 C 8.713123 1.525630 2.547680 7.275884 6.205245 24 C 9.966614 2.556021 4.059834 8.794404 7.011578 25 C 10.158442 3.153620 4.724589 9.388130 7.321343 26 C 10.523033 3.847246 5.673308 10.228849 7.348794 27 P 11.177995 5.257045 6.920570 11.250946 8.289370 28 H 7.359246 1.085548 2.725362 6.975881 4.681893 29 H 7.657404 1.081923 2.903079 7.049174 4.301437 30 H 8.947296 2.139249 2.637033 7.129271 6.469002 31 H 8.708416 2.153342 2.432742 7.054407 6.752805 32 H 10.136133 2.769508 4.537161 9.172414 6.737791 33 H 10.830606 3.469480 4.633768 9.322692 8.009317 34 H 10.194145 3.561347 4.736487 9.280652 7.819656 35 H 10.669108 3.992576 6.003507 10.521952 7.087776 36 O 12.609408 6.555968 8.267171 12.679678 9.566812 37 O 10.375955 5.332901 7.037835 11.021977 7.437277 38 O 10.930407 5.370685 6.630343 10.782347 8.682431 39 H 11.781701 6.253151 7.441341 11.570008 9.629542 40 H 11.004421 6.265806 7.969236 11.861016 8.073394 21 22 23 24 25 21 H 0.000000 22 H 2.848143 0.000000 23 C 9.025852 9.991304 0.000000 24 C 10.401985 11.434086 1.535638 0.000000 25 C 10.647221 12.010267 2.540495 1.503963 0.000000 26 C 11.192333 12.636078 3.620686 2.510236 1.322972 27 P 11.870973 13.612050 5.151932 4.179303 2.750011 28 H 7.959609 9.307777 2.163638 2.807166 2.846270 29 H 8.340542 9.176877 2.152199 2.795257 3.538705 30 H 9.184049 9.850280 1.085844 2.146908 3.452326 31 H 8.848073 9.978705 1.088713 2.156034 2.739464 32 H 10.713423 11.601125 2.163747 1.085365 2.135872 33 H 11.153235 12.099741 2.141847 1.087619 2.109549 34 H 10.543917 12.053859 2.844851 2.198554 1.077452 35 H 11.461109 12.754630 3.924253 2.759144 2.092125 36 O 13.326360 15.051770 6.306839 5.124893 3.791389 37 O 11.241383 13.076153 5.672336 4.963350 3.677326 38 O 11.423676 13.331747 5.145186 4.455656 2.966569 39 H 12.225186 14.180968 5.905334 5.139145 3.668897 40 H 11.923718 13.823687 6.616719 5.855705 4.552676 26 27 28 29 30 26 C 0.000000 27 P 1.781004 0.000000 28 H 3.330494 4.492629 0.000000 29 H 3.985849 5.506303 1.742013 0.000000 30 H 4.518796 6.134151 3.047339 2.482071 0.000000 31 H 3.963998 5.255245 2.518556 3.048991 1.745156 32 H 2.638771 4.418134 3.094288 2.570203 2.518171 33 H 3.162002 4.712556 3.816921 3.734217 2.392417 34 H 2.072837 2.894446 3.173285 4.194020 3.789686 35 H 1.077473 2.439796 3.595467 3.833414 4.688174 36 O 2.785678 1.458468 5.870546 6.716597 7.210974 37 O 2.631098 1.592801 4.407444 5.477796 6.687096 38 O 2.673659 1.596546 4.565805 5.907678 6.175549 39 H 3.387656 2.128771 5.485547 6.802695 6.900092 40 H 3.441024 2.138986 5.332952 6.369430 7.624482 31 32 33 34 35 31 H 0.000000 32 H 3.055098 0.000000 33 H 2.500169 1.744947 0.000000 34 H 2.608166 3.075856 2.536275 0.000000 35 H 4.510888 2.437473 3.456342 3.040389 0.000000 36 O 6.440371 5.258457 5.458645 3.956654 3.167399 37 O 5.862237 5.049264 5.730034 3.924689 2.927931 38 O 4.912818 5.031862 4.883635 2.506742 3.644035 39 H 5.608145 5.738773 5.418343 3.128093 4.329303 40 H 6.802698 5.896695 6.581657 4.772879 3.640440 36 37 38 39 40 36 O 0.000000 37 O 2.544339 0.000000 38 O 2.535390 2.536643 0.000000 39 H 2.526241 3.177483 0.950814 0.000000 40 H 2.586155 0.951219 3.061507 3.489194 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.046846 -0.718294 0.144877 2 6 0 -6.099103 -1.959491 1.023310 3 8 0 -7.023535 0.214399 0.496487 4 7 0 -0.416679 1.281264 -0.127294 5 6 0 -1.413415 0.462814 -0.498777 6 6 0 -2.695882 0.563675 0.063410 7 7 0 -3.236254 1.383201 1.033511 8 6 0 -4.457462 1.001949 1.122336 9 7 0 -4.781294 -0.025037 0.270044 10 6 0 -3.638678 -0.312228 -0.415915 11 7 0 -3.449789 -1.244789 -1.348168 12 6 0 -2.215845 -1.239925 -1.792726 13 7 0 -1.203778 -0.458445 -1.431361 14 1 0 -6.138634 -0.999167 -0.896396 15 1 0 -7.048380 -2.472888 0.894481 16 1 0 -5.306651 -2.645306 0.750394 17 6 0 0.953149 1.145364 -0.580719 18 1 0 -0.612398 1.887855 0.636977 19 1 0 -5.192422 1.425384 1.772295 20 1 0 -1.982222 -1.966540 -2.550080 21 1 0 -5.990314 -1.684809 2.066538 22 1 0 -7.871542 -0.206646 0.521244 23 6 0 1.756219 2.374231 -0.165374 24 6 0 3.217507 2.329824 -0.635320 25 6 0 4.037549 1.279826 0.062491 26 6 0 4.709060 0.312968 -0.541258 27 15 0 5.722199 -0.879744 0.309013 28 1 0 1.399009 0.240335 -0.180038 29 1 0 0.954099 1.047587 -1.658215 30 1 0 1.282894 3.259047 -0.580249 31 1 0 1.729704 2.482878 0.917580 32 1 0 3.259452 2.182762 -1.709857 33 1 0 3.670394 3.297505 -0.431846 34 1 0 4.066151 1.344838 1.137600 35 1 0 4.695942 0.215878 -1.614268 36 8 0 7.158196 -0.873339 0.054063 37 8 0 5.028417 -2.258434 -0.084554 38 8 0 5.385543 -0.662418 1.854455 39 1 0 6.183037 -0.601543 2.368600 40 1 0 5.656977 -2.970331 -0.138705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6472335 0.0735382 0.0706562 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1872.7053308918 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.47D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.025212 0.000940 -0.000563 Ang= 2.89 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40028760 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076462 -0.000272174 -0.000112703 2 6 -0.000121580 0.000028766 -0.000019649 3 8 -0.000201591 0.000149309 -0.000014106 4 7 0.000281033 0.000025561 -0.000161749 5 6 -0.000731756 -0.000812367 -0.000308201 6 6 0.000032296 0.000208807 -0.000134071 7 7 -0.000086649 -0.000017273 -0.000183808 8 6 0.000175138 0.000076691 0.000346872 9 7 -0.000044513 -0.000011693 0.000134880 10 6 0.000277163 0.000234688 -0.000046188 11 7 -0.000095681 -0.000062137 0.000062950 12 6 0.000286929 0.000043640 0.000000858 13 7 -0.000007308 0.000407603 0.000144637 14 1 0.000039392 0.000001456 -0.000054027 15 1 -0.000007403 -0.000035839 -0.000012229 16 1 0.000002764 0.000024088 -0.000010581 17 6 -0.000163891 0.000206601 0.000183410 18 1 -0.000056936 0.000155803 0.000214584 19 1 0.000013487 -0.000033030 -0.000022334 20 1 0.000048379 -0.000108154 -0.000036438 21 1 0.000001209 0.000031372 0.000044392 22 1 0.000150647 -0.000100406 0.000030880 23 6 -0.000014470 -0.000024869 -0.000160077 24 6 -0.000061491 0.000017546 0.000114999 25 6 0.000105342 -0.000180218 -0.000023039 26 6 0.000456382 0.001074373 0.000431134 27 15 -0.000723447 -0.001192768 -0.000839304 28 1 0.000004920 0.000064062 0.000006002 29 1 0.000139374 -0.000108462 0.000047216 30 1 -0.000025829 -0.000047787 0.000010716 31 1 -0.000009064 -0.000000565 -0.000001469 32 1 0.000014414 -0.000008719 -0.000016625 33 1 -0.000071226 -0.000032618 -0.000044044 34 1 0.000059896 -0.000001548 0.000007239 35 1 -0.000099217 -0.000034113 -0.000064025 36 8 -0.000005180 0.000247667 -0.000248290 37 8 0.000079681 -0.000035352 0.000209699 38 8 0.000160989 -0.000252491 0.000370664 39 1 0.000015068 0.000249584 0.000118568 40 1 0.000106268 0.000124966 0.000033258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192768 RMS 0.000247826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984239 RMS 0.000118194 Search for a local minimum. Step number 38 out of a maximum of 216 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 26 27 28 29 30 31 33 32 35 36 37 38 DE= -2.22D-05 DEPred=-6.75D-05 R= 3.29D-01 Trust test= 3.29D-01 RLast= 3.90D-01 DXMaxT set to 2.02D-01 ITU= 0 -1 0 -1 0 -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 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00070 0.00101 0.00202 0.00245 Eigenvalues --- 0.00267 0.00302 0.00303 0.00477 0.01331 Eigenvalues --- 0.01376 0.01710 0.01765 0.02055 0.02132 Eigenvalues --- 0.02225 0.02427 0.02609 0.02736 0.03045 Eigenvalues --- 0.03141 0.03312 0.03435 0.03915 0.04105 Eigenvalues --- 0.04727 0.04827 0.05147 0.05385 0.05469 Eigenvalues --- 0.05605 0.05638 0.05671 0.06444 0.07588 Eigenvalues --- 0.08362 0.08592 0.09313 0.09543 0.10161 Eigenvalues --- 0.11778 0.12328 0.12917 0.12946 0.14615 Eigenvalues --- 0.15058 0.15295 0.15854 0.15916 0.15968 Eigenvalues --- 0.15998 0.15999 0.16093 0.16125 0.16294 Eigenvalues --- 0.16644 0.17627 0.18811 0.19540 0.20320 Eigenvalues --- 0.21027 0.21744 0.21921 0.22073 0.22477 Eigenvalues --- 0.22594 0.23160 0.24335 0.24693 0.24972 Eigenvalues --- 0.25902 0.26505 0.27870 0.28142 0.28785 Eigenvalues --- 0.28964 0.32474 0.32579 0.33685 0.33751 Eigenvalues --- 0.33757 0.33784 0.33820 0.33821 0.33861 Eigenvalues --- 0.33962 0.34038 0.34539 0.37185 0.38214 Eigenvalues --- 0.38455 0.38487 0.38498 0.39924 0.40486 Eigenvalues --- 0.41296 0.41754 0.43332 0.44256 0.46136 Eigenvalues --- 0.47418 0.49639 0.49710 0.50361 0.51780 Eigenvalues --- 0.54030 0.57031 0.59461 0.60079 0.62259 Eigenvalues --- 0.67233 0.68072 0.69429 0.75612 Eigenvalue 1 is 1.72D-05 Eigenvector: D26 D27 D28 D23 D24 1 0.45004 0.44352 0.44302 0.26690 0.26038 D25 D96 D94 D95 D20 1 0.25989 0.14899 0.14715 0.14263 0.11240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 RFO step: Lambda=-1.00806003D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.00644 0.19599 -2.00000 0.79757 Iteration 1 RMS(Cart)= 0.11089846 RMS(Int)= 0.00380822 Iteration 2 RMS(Cart)= 0.00884677 RMS(Int)= 0.00010771 Iteration 3 RMS(Cart)= 0.00006377 RMS(Int)= 0.00010503 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87521 -0.00006 -0.00033 0.00021 -0.00012 2.87509 R2 2.63715 -0.00001 -0.00092 0.00050 -0.00042 2.63672 R3 2.73710 0.00001 0.00198 -0.00151 0.00047 2.73757 R4 2.04542 0.00006 0.00031 -0.00034 -0.00003 2.04539 R5 2.05390 0.00001 0.00010 -0.00001 0.00009 2.05399 R6 2.04650 0.00003 -0.00049 0.00086 0.00036 2.04686 R7 2.04895 0.00005 -0.00015 0.00027 0.00012 2.04907 R8 1.78977 0.00018 -0.00063 0.00102 0.00038 1.79015 R9 2.53628 -0.00006 0.00043 0.00839 0.00882 2.54510 R10 2.73880 -0.00003 -0.00031 0.00224 0.00193 2.74073 R11 1.88060 0.00018 -0.00026 0.00332 0.00306 1.88367 R12 2.65299 -0.00008 0.00037 -0.00162 -0.00125 2.65174 R13 2.50870 0.00020 -0.00080 -0.00210 -0.00291 2.50579 R14 2.60804 0.00003 -0.00051 0.00094 0.00044 2.60848 R15 2.59507 0.00013 -0.00046 0.00069 0.00023 2.59530 R16 2.42342 0.00016 0.00006 0.00028 0.00034 2.42375 R17 2.59517 -0.00001 0.00027 -0.00012 0.00014 2.59531 R18 2.01937 -0.00000 -0.00060 0.00054 -0.00007 2.01930 R19 2.57627 0.00015 -0.00093 0.00059 -0.00034 2.57592 R20 2.51727 -0.00011 0.00086 -0.00153 -0.00068 2.51660 R21 2.47855 -0.00001 -0.00013 -0.00134 -0.00146 2.47709 R22 2.51097 0.00031 -0.00054 0.00255 0.00201 2.51299 R23 2.03190 0.00003 -0.00002 0.00002 0.00000 2.03191 R24 2.88302 -0.00001 0.00023 0.00015 0.00038 2.88340 R25 2.05139 0.00006 0.00139 0.00070 0.00209 2.05348 R26 2.04454 0.00002 -0.00199 -0.00029 -0.00228 2.04225 R27 2.90194 -0.00006 0.00046 -0.00079 -0.00032 2.90161 R28 2.05195 0.00005 -0.00077 -0.00011 -0.00087 2.05108 R29 2.05737 0.00000 0.00033 -0.00001 0.00032 2.05769 R30 2.84208 0.00005 -0.00006 0.00065 0.00059 2.84266 R31 2.05104 0.00002 -0.00010 0.00043 0.00032 2.05137 R32 2.05530 0.00007 -0.00030 0.00057 0.00027 2.05557 R33 2.50005 0.00010 -0.00024 0.00054 0.00029 2.50035 R34 2.03609 -0.00001 -0.00002 0.00004 0.00002 2.03611 R35 3.36561 -0.00098 0.00749 -0.00920 -0.00171 3.36390 R36 2.03613 0.00005 -0.00030 0.00040 0.00010 2.03623 R37 2.75610 0.00032 -0.00038 0.00093 0.00056 2.75666 R38 3.00996 0.00016 -0.00074 0.00380 0.00306 3.01301 R39 3.01703 0.00045 -0.00309 0.00284 -0.00025 3.01678 R40 1.79754 0.00014 -0.00027 0.00043 0.00016 1.79770 R41 1.79678 0.00023 -0.00045 0.00103 0.00058 1.79736 A1 1.95597 0.00003 0.00179 -0.00068 0.00111 1.95708 A2 1.95042 -0.00010 -0.00036 -0.00041 -0.00077 1.94966 A3 1.91858 0.00002 -0.00094 0.00049 -0.00044 1.91814 A4 1.84403 -0.00001 -0.00130 0.00010 -0.00120 1.84283 A5 1.93528 0.00001 -0.00208 0.00398 0.00189 1.93718 A6 1.85608 0.00004 0.00291 -0.00360 -0.00069 1.85540 A7 1.92506 -0.00006 0.00009 0.00077 0.00086 1.92592 A8 1.92408 0.00000 -0.00068 -0.00017 -0.00085 1.92323 A9 1.92345 0.00005 -0.00158 0.00182 0.00024 1.92369 A10 1.88609 0.00002 -0.00026 -0.00017 -0.00043 1.88567 A11 1.89795 0.00001 0.00151 -0.00084 0.00066 1.89861 A12 1.90656 -0.00002 0.00100 -0.00149 -0.00049 1.90607 A13 1.91358 -0.00003 0.00007 -0.00023 -0.00016 1.91342 A14 2.16294 -0.00009 -0.00261 0.00567 0.00221 2.16516 A15 2.02440 0.00011 -0.00657 -0.00479 -0.01225 2.01215 A16 2.07522 -0.00003 -0.00501 -0.00838 -0.01426 2.06096 A17 2.12205 0.00018 -0.00220 -0.00165 -0.00386 2.11819 A18 2.09479 -0.00006 0.00144 0.00260 0.00402 2.09881 A19 2.06623 -0.00012 0.00067 -0.00091 -0.00025 2.06598 A20 2.32103 -0.00005 0.00061 -0.00066 -0.00005 2.32098 A21 2.02813 0.00010 -0.00059 0.00093 0.00034 2.02848 A22 1.93402 -0.00006 -0.00002 -0.00028 -0.00031 1.93371 A23 1.81832 0.00009 -0.00014 0.00018 0.00005 1.81837 A24 1.98656 -0.00007 0.00001 -0.00012 -0.00012 1.98644 A25 2.18864 0.00006 0.00031 -0.00004 0.00027 2.18890 A26 2.10787 0.00001 -0.00023 0.00006 -0.00017 2.10770 A27 2.23648 -0.00004 0.00384 -0.00275 0.00112 2.23760 A28 2.19938 -0.00001 -0.00325 0.00232 -0.00090 2.19848 A29 1.84644 0.00005 -0.00034 0.00041 0.00009 1.84653 A30 1.83943 -0.00001 0.00050 -0.00022 0.00028 1.83971 A31 2.20614 0.00003 0.00013 -0.00038 -0.00025 2.20589 A32 2.23757 -0.00003 -0.00065 0.00061 -0.00004 2.23753 A33 1.94767 0.00002 -0.00028 0.00057 0.00029 1.94796 A34 2.24795 -0.00006 0.00029 -0.00138 -0.00108 2.24687 A35 2.02711 -0.00006 0.00054 0.00012 0.00067 2.02778 A36 2.00811 0.00012 -0.00085 0.00127 0.00042 2.00854 A37 2.07021 0.00003 -0.00022 0.00117 0.00095 2.07116 A38 1.91433 0.00014 -0.00028 0.00277 0.00249 1.91682 A39 1.92933 0.00000 0.00562 -0.00227 0.00335 1.93267 A40 1.89745 -0.00018 -0.00473 -0.00429 -0.00902 1.88843 A41 1.93355 -0.00004 -0.00094 0.00054 -0.00041 1.93314 A42 1.92140 0.00006 -0.00084 0.00272 0.00188 1.92328 A43 1.86700 0.00001 0.00111 0.00038 0.00149 1.86849 A44 1.97609 -0.00006 -0.00065 0.00071 0.00006 1.97615 A45 1.89957 0.00005 -0.00168 -0.00039 -0.00207 1.89750 A46 1.91598 -0.00001 0.00151 -0.00035 0.00116 1.91714 A47 1.89804 0.00003 0.00206 0.00104 0.00311 1.90115 A48 1.90760 0.00001 -0.00124 0.00048 -0.00076 1.90684 A49 1.86306 -0.00002 0.00003 -0.00162 -0.00159 1.86147 A50 1.97910 -0.00007 0.00009 0.00035 0.00045 1.97955 A51 1.92162 0.00003 -0.00036 0.00055 0.00019 1.92181 A52 1.88942 -0.00000 0.00012 0.00054 0.00067 1.89009 A53 1.92163 -0.00002 0.00058 -0.00130 -0.00071 1.92092 A54 1.88317 0.00009 -0.00078 0.00080 0.00002 1.88319 A55 1.86469 -0.00002 0.00034 -0.00100 -0.00066 1.86403 A56 2.18370 -0.00001 0.00059 -0.00091 -0.00032 2.18338 A57 2.02119 0.00003 -0.00088 0.00155 0.00067 2.02186 A58 2.07829 -0.00002 0.00030 -0.00065 -0.00035 2.07794 A59 2.16553 0.00018 -0.00180 0.00302 0.00122 2.16676 A60 2.11080 -0.00015 0.00197 -0.00256 -0.00059 2.11021 A61 2.00646 -0.00003 -0.00010 -0.00051 -0.00061 2.00586 A62 2.06428 0.00006 -0.00187 0.00733 0.00547 2.06975 A63 1.78638 0.00013 0.00192 -0.00023 0.00169 1.78807 A64 1.82453 0.00001 -0.00087 -0.00585 -0.00672 1.81781 A65 1.97085 -0.00003 -0.00185 -0.00426 -0.00611 1.96474 A66 1.95652 0.00017 0.00028 0.00449 0.00477 1.96129 A67 1.83917 -0.00041 0.00309 -0.00292 0.00017 1.83934 A68 1.95416 0.00008 -0.00301 0.00123 -0.00177 1.95239 A69 1.93402 0.00011 -0.00059 0.00559 0.00499 1.93901 D1 1.09770 0.00003 0.00175 0.00057 0.00232 1.10002 D2 -3.10399 0.00003 0.00105 0.00075 0.00180 -3.10220 D3 -0.99811 0.00003 0.00083 -0.00004 0.00079 -0.99731 D4 -3.11943 -0.00002 0.00105 -0.00003 0.00102 -3.11841 D5 -1.03794 -0.00003 0.00035 0.00014 0.00050 -1.03744 D6 1.06795 -0.00002 0.00014 -0.00065 -0.00051 1.06744 D7 -1.06281 -0.00001 0.00385 -0.00444 -0.00059 -1.06340 D8 1.01869 -0.00002 0.00315 -0.00427 -0.00112 1.01757 D9 3.12457 -0.00001 0.00294 -0.00506 -0.00212 3.12246 D10 -0.91131 -0.00007 0.03594 -0.02699 0.00894 -0.90236 D11 -3.03940 0.00003 0.03618 -0.02616 0.01002 -3.02938 D12 1.23982 -0.00001 0.03448 -0.02392 0.01057 1.25039 D13 -1.61321 0.00000 -0.08585 0.07873 -0.00712 -1.62034 D14 1.47687 0.00002 -0.07541 0.07836 0.00294 1.47981 D15 0.51845 -0.00002 -0.08471 0.07773 -0.00698 0.51146 D16 -2.67466 -0.00000 -0.07427 0.07736 0.00308 -2.67158 D17 2.57625 0.00001 -0.08634 0.08062 -0.00572 2.57054 D18 -0.61685 0.00002 -0.07590 0.08025 0.00435 -0.61250 D19 3.03865 -0.00013 -0.02651 -0.02849 -0.05496 2.98369 D20 -0.11860 0.00014 -0.03553 -0.02556 -0.06106 -0.17966 D21 0.11687 -0.00008 0.03780 0.01214 0.04991 0.16678 D22 -3.04038 0.00020 0.02878 0.01507 0.04381 -2.99657 D23 2.96762 -0.00003 -0.05703 -0.05790 -0.11499 2.85264 D24 -1.17847 0.00001 -0.05467 -0.05687 -0.11159 -1.29006 D25 0.86590 -0.00008 -0.05293 -0.06026 -0.11324 0.75265 D26 -0.39976 -0.00007 -0.12316 -0.09915 -0.22225 -0.62201 D27 1.73733 -0.00003 -0.12080 -0.09811 -0.21886 1.51847 D28 -2.50149 -0.00012 -0.11906 -0.10151 -0.22051 -2.72199 D29 -0.02328 0.00015 -0.00824 -0.00437 -0.01260 -0.03588 D30 3.12052 0.00016 -0.00748 -0.00070 -0.00817 3.11235 D31 3.13372 -0.00012 0.00063 -0.00727 -0.00665 3.12707 D32 -0.00566 -0.00011 0.00139 -0.00361 -0.00222 -0.00788 D33 -3.12344 -0.00014 0.00752 0.00131 0.00885 -3.11459 D34 0.00299 0.00013 -0.00123 0.00413 0.00290 0.00589 D35 -3.13940 0.00001 0.00075 0.00222 0.00298 -3.13642 D36 0.00007 -0.00000 0.00002 -0.00129 -0.00128 -0.00121 D37 -3.14142 0.00008 -0.00273 0.00155 -0.00118 3.14058 D38 0.00839 -0.00000 -0.00050 0.00055 0.00006 0.00845 D39 0.00190 0.00009 -0.00213 0.00442 0.00228 0.00419 D40 -3.13147 0.00001 0.00010 0.00342 0.00352 -3.12795 D41 -0.00211 -0.00008 0.00220 -0.00248 -0.00027 -0.00238 D42 -3.12670 0.00006 -0.00320 0.00396 0.00076 -3.12594 D43 3.10164 0.00015 0.00508 0.00503 0.01012 3.11176 D44 0.00335 0.00014 -0.00359 0.00527 0.00168 0.00503 D45 -0.05608 0.00001 0.01021 -0.00108 0.00915 -0.04693 D46 3.12881 0.00000 0.00155 -0.00083 0.00071 3.12952 D47 -3.10248 -0.00014 -0.00541 -0.00516 -0.01056 -3.11303 D48 0.03070 -0.00006 -0.00769 -0.00415 -0.01183 0.01887 D49 -0.00298 -0.00013 0.00325 -0.00556 -0.00230 -0.00529 D50 3.13019 -0.00005 0.00097 -0.00454 -0.00357 3.12662 D51 -0.00730 0.00009 -0.00054 0.00182 0.00129 -0.00601 D52 -3.13881 -0.00001 0.00220 0.00061 0.00281 -3.13600 D53 0.00415 -0.00007 0.00078 -0.00135 -0.00057 0.00358 D54 3.14124 0.00002 -0.00131 0.00289 0.00159 -3.14036 D55 -0.00239 -0.00004 0.00010 -0.00165 -0.00155 -0.00394 D56 -3.13952 -0.00013 0.00217 -0.00585 -0.00369 3.13998 D57 -3.11804 0.00003 -0.00669 0.00195 -0.00473 -3.12277 D58 -1.00514 0.00007 -0.00567 0.00347 -0.00220 -1.00734 D59 1.02816 0.00007 -0.00575 0.00110 -0.00464 1.02351 D60 1.03057 -0.00003 -0.01295 0.00258 -0.01037 1.02020 D61 -3.13971 -0.00000 -0.01194 0.00410 -0.00784 3.13564 D62 -1.10642 0.00000 -0.01201 0.00173 -0.01028 -1.11670 D63 -1.03092 -0.00006 -0.01321 0.00008 -0.01313 -1.04405 D64 1.08199 -0.00003 -0.01220 0.00160 -0.01060 1.07138 D65 3.11528 -0.00003 -0.01227 -0.00077 -0.01304 3.10224 D66 -1.20007 0.00010 -0.01711 0.02394 0.00683 -1.19324 D67 0.96159 0.00004 -0.01655 0.02291 0.00636 0.96795 D68 2.99415 0.00003 -0.01627 0.02234 0.00606 3.00021 D69 2.96935 0.00006 -0.01601 0.02323 0.00722 2.97657 D70 -1.15218 -0.00000 -0.01545 0.02221 0.00676 -1.14542 D71 0.88038 -0.00001 -0.01518 0.02163 0.00646 0.88684 D72 0.94158 0.00005 -0.01652 0.02432 0.00780 0.94938 D73 3.10323 -0.00000 -0.01596 0.02330 0.00734 3.11057 D74 -1.14739 -0.00001 -0.01569 0.02272 0.00704 -1.14036 D75 2.15713 0.00002 -0.01085 0.04024 0.02939 2.18652 D76 -0.98808 0.00001 -0.00982 0.03725 0.02743 -0.96065 D77 -0.00452 0.00005 -0.01089 0.04025 0.02936 0.02485 D78 3.13346 0.00004 -0.00987 0.03727 0.02740 -3.12232 D79 -2.03352 0.00004 -0.01117 0.04169 0.03052 -2.00300 D80 1.10445 0.00003 -0.01014 0.03870 0.02856 1.13301 D81 3.09919 -0.00004 0.00362 -0.00376 -0.00014 3.09905 D82 -0.01100 -0.00000 0.00065 -0.00189 -0.00123 -0.01223 D83 -0.03868 -0.00003 0.00256 -0.00069 0.00187 -0.03681 D84 3.13432 0.00001 -0.00040 0.00119 0.00078 3.13510 D85 -2.01111 -0.00008 -0.00454 0.00821 0.00367 -2.00744 D86 2.09417 -0.00019 -0.00248 0.00926 0.00677 2.10094 D87 0.17942 0.00020 -0.00622 0.01440 0.00818 0.18760 D88 1.10078 -0.00011 -0.00170 0.00640 0.00470 1.10547 D89 -1.07714 -0.00022 0.00036 0.00745 0.00780 -1.06934 D90 -2.99188 0.00017 -0.00338 0.01259 0.00921 -2.98268 D91 2.58647 0.00012 -0.03869 0.02190 -0.01678 2.56968 D92 0.34808 -0.00004 -0.03659 0.01554 -0.02105 0.32703 D93 -1.79308 0.00005 -0.03792 0.01451 -0.02342 -1.81650 D94 -2.30053 -0.00015 0.00416 -0.10033 -0.09617 -2.39670 D95 -0.04370 0.00005 0.00133 -0.09235 -0.09101 -0.13471 D96 2.10662 -0.00015 0.00128 -0.09687 -0.09560 2.01102 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.510697 0.001800 NO RMS Displacement 0.116447 0.001200 NO Predicted change in Energy=-5.721480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.650680 -4.176575 2.095665 2 6 0 7.743580 -3.381806 2.794707 3 8 0 6.154294 -5.205219 2.897125 4 7 0 2.597893 -0.431842 -0.215382 5 6 0 3.781959 -1.073421 -0.231264 6 6 0 4.154880 -1.943938 0.804215 7 7 0 3.544635 -2.318689 1.984267 8 6 0 4.372627 -3.139000 2.519590 9 7 0 5.507229 -3.347210 1.774274 10 6 0 5.369497 -2.569278 0.663441 11 7 0 6.221669 -2.421241 -0.349169 12 6 0 5.763173 -1.583973 -1.247505 13 7 0 4.616081 -0.911230 -1.249219 14 1 0 7.020405 -4.562410 1.154409 15 1 0 8.598908 -4.018888 3.004347 16 1 0 8.077895 -2.568980 2.161647 17 6 0 2.229852 0.616867 -1.147164 18 1 0 2.086769 -0.502427 0.637476 19 1 0 4.227139 -3.648470 3.447551 20 1 0 6.394515 -1.410601 -2.100433 21 1 0 7.372636 -2.976567 3.729550 22 1 0 6.872758 -5.729279 3.223563 23 6 0 0.719204 0.829408 -1.116757 24 6 0 0.239794 1.909196 -2.097515 25 6 0 0.676969 3.297746 -1.718513 26 6 0 1.345094 4.126143 -2.504663 27 15 0 1.796056 5.787678 -2.052239 28 1 0 2.753485 1.540004 -0.913819 29 1 0 2.544359 0.315321 -2.136152 30 1 0 0.230485 -0.108801 -1.359595 31 1 0 0.403385 1.094071 -0.108850 32 1 0 0.574383 1.674992 -3.103292 33 1 0 -0.847701 1.894608 -2.116546 34 1 0 0.408379 3.620283 -0.726166 35 1 0 1.634009 3.832280 -3.500270 36 8 0 1.209334 6.897196 -2.795690 37 8 0 3.386570 5.753087 -2.158251 38 8 0 1.477305 5.866993 -0.489985 39 1 0 1.053406 6.689082 -0.268371 40 1 0 3.741409 6.590890 -2.436017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521430 0.000000 3 O 1.395293 2.420982 0.000000 4 N 5.982395 6.651392 6.717202 0.000000 5 C 4.824285 5.493595 5.699696 1.346806 0.000000 6 C 3.589085 4.348366 4.360490 2.397962 1.403242 7 N 3.621003 4.406605 3.996959 3.048765 2.552566 8 C 2.538858 3.390866 2.754293 4.237742 3.490373 9 N 1.448661 2.458403 2.265321 4.574095 3.488389 10 C 2.505215 3.292228 3.543082 3.608705 2.357618 11 N 3.040141 3.622548 4.277089 4.136104 2.789750 12 C 4.322735 4.847029 5.517639 3.523022 2.284430 13 N 5.098070 5.677881 6.164138 2.317696 1.326008 14 H 1.082372 2.146482 2.049490 6.204558 4.957890 15 H 2.155496 1.086927 2.719378 7.697126 6.507531 16 H 2.150735 1.083152 3.345284 6.344135 5.139824 17 C 7.282633 7.869493 8.102728 1.450332 2.470826 18 H 6.037795 6.704027 6.615665 0.996794 1.988571 19 H 2.824897 3.586456 2.537787 5.139866 4.512510 20 H 5.032243 5.446836 6.279523 4.350371 3.230005 21 H 2.151934 1.084319 2.672859 6.695990 5.674766 22 H 1.931932 2.540251 0.947308 7.626510 6.570075 23 C 8.400115 9.076108 9.059148 2.435714 3.712859 24 C 9.783600 10.403621 10.513925 3.818837 4.992577 25 C 10.300420 10.720194 11.117805 4.456364 5.564168 26 C 10.874162 11.197913 11.806017 5.252194 6.175931 27 P 11.834645 11.955976 12.819291 6.534479 7.371190 28 H 7.544826 7.929592 8.460900 2.097666 2.890265 29 H 7.412643 8.063127 8.297100 2.061668 2.662491 30 H 8.348923 9.187893 8.898575 2.649188 3.849232 31 H 8.465712 9.074281 9.043776 2.675000 4.015939 32 H 9.909156 10.571423 10.699425 4.107720 5.107922 33 H 10.527475 11.214770 11.161200 4.571533 5.813540 34 H 10.378827 10.734568 11.137021 4.634068 5.801450 35 H 10.982861 11.357668 11.959766 5.468299 6.274232 36 O 13.272603 13.401746 14.259355 7.893091 8.759304 37 O 11.284875 11.267724 12.381502 6.530705 7.104282 38 O 11.589766 11.644556 12.487618 6.403628 7.317630 39 H 12.449122 12.472516 13.323430 7.286687 8.228173 40 H 12.039033 11.951256 13.168621 7.453698 7.975227 6 7 8 9 10 6 C 0.000000 7 N 1.380348 0.000000 8 C 2.101927 1.282595 0.000000 9 N 2.176932 2.225697 1.373380 0.000000 10 C 1.373376 2.266604 2.182572 1.363121 0.000000 11 N 2.414483 3.552738 3.487680 2.424221 1.331725 12 C 2.631680 3.988241 4.306128 3.507942 2.185754 13 N 2.344309 3.685698 4.384764 3.983673 2.641028 14 H 3.897469 4.219470 3.301598 2.037313 2.634222 15 H 5.375443 5.429265 4.344036 3.394512 4.243856 16 H 4.198017 4.543627 3.765908 2.713673 3.095164 17 C 3.751178 4.489099 5.669489 5.915227 4.825679 18 H 2.526428 2.690359 3.964722 4.591803 3.879285 19 H 3.146089 2.091729 1.068568 2.128203 3.197015 20 H 3.706399 5.062728 5.331042 4.421660 3.167364 21 H 4.469660 4.258216 3.238895 2.727677 3.685034 22 H 5.250611 4.923858 3.668212 3.104732 4.335854 23 C 4.815128 5.244991 6.505289 6.980501 6.028714 24 C 6.212453 6.742250 7.992637 8.388470 7.348024 25 C 6.777556 7.312895 8.546994 8.926725 7.881338 26 C 7.462537 8.156246 9.337633 9.564710 8.429790 27 P 8.573288 9.223020 10.354995 10.576445 9.485943 28 H 4.129577 4.890229 6.025197 6.220435 5.120300 29 H 4.042745 4.991635 6.078720 6.122431 4.913251 30 H 4.842590 5.200828 6.433314 6.939197 6.046161 31 H 4.912932 5.088764 6.370437 7.022845 6.219230 32 H 6.417572 7.117243 8.319735 8.564236 7.429349 33 H 6.949181 7.339017 8.607137 9.110450 8.142983 34 H 6.880326 7.242509 8.481633 8.988683 8.053220 35 H 7.632043 8.459614 9.609240 9.714305 8.501194 36 O 9.990055 10.641154 11.789141 12.012673 10.903516 37 O 8.283158 9.074085 10.095728 10.137917 9.008646 38 O 8.357931 8.797794 9.927152 10.308671 9.362170 39 H 9.235725 9.613560 10.741562 11.168531 10.257394 40 H 9.138564 9.947775 10.937424 10.936659 9.806426 11 12 13 14 15 11 N 0.000000 12 C 1.310818 0.000000 13 N 2.380785 1.329815 0.000000 14 H 2.735567 4.027519 4.988920 0.000000 15 H 4.410194 5.661135 6.604035 2.491859 0.000000 16 H 3.125956 4.236802 5.134812 2.471149 1.756085 17 C 5.079518 4.163907 2.835416 7.421021 8.904502 18 H 4.663981 4.270696 3.181848 6.410262 7.770170 19 H 4.460865 5.353980 5.450083 3.727751 4.409763 20 H 2.029334 1.075238 2.033904 4.573798 6.141766 21 H 4.274232 5.413018 6.054118 3.044719 1.765247 22 H 4.912376 6.197192 6.950681 2.380080 2.439895 23 C 6.436850 5.593133 4.270014 8.598549 10.128140 24 C 7.588954 6.590331 5.275064 9.921360 11.447531 25 C 8.082426 7.065586 5.783798 10.501186 11.772666 26 C 8.443659 7.328390 6.136011 11.004042 12.219188 27 P 9.480130 8.409926 7.312506 12.029162 12.962122 28 H 5.295148 4.350725 3.096822 7.728107 8.967848 29 H 4.919826 3.841585 2.565757 7.392905 9.048075 30 H 6.500971 5.727070 4.459768 8.500463 10.215835 31 H 6.802029 6.098834 4.802965 8.796394 10.148938 32 H 7.500411 6.402214 5.144070 9.928968 11.580870 33 H 8.469131 7.520600 6.203056 10.691087 12.265049 34 H 8.392644 7.485312 6.205880 10.686997 11.805017 35 H 8.371535 7.173615 6.038284 11.006822 12.347498 36 O 10.860121 9.750105 8.658464 13.442261 14.401636 37 O 8.839129 7.765961 6.837482 11.427509 12.219345 38 O 9.551107 8.628986 7.508173 11.924867 12.675104 39 H 10.474514 9.569956 8.451003 12.815048 13.502071 40 H 9.577324 8.504615 7.645609 12.167131 12.874791 16 17 18 19 20 16 H 0.000000 17 C 7.436226 0.000000 18 H 6.518230 2.111453 0.000000 19 H 4.200853 6.579792 4.730253 0.000000 20 H 4.726620 4.729034 5.184362 6.362838 0.000000 21 H 1.766871 7.946278 6.604747 3.228796 6.115363 22 H 3.545069 8.996299 7.544105 3.373313 6.872018 23 C 8.743415 1.525830 2.592557 7.293141 6.180163 24 C 9.981500 2.556093 4.087471 8.805358 6.992972 25 C 10.210182 3.150396 4.688233 9.356379 7.416517 26 C 10.579685 3.865310 5.643295 10.206843 7.504372 27 P 11.271738 5.267317 6.847226 11.189225 8.541860 28 H 7.395376 1.086656 2.650009 6.936387 4.834380 29 H 7.576958 1.080714 2.927647 7.051321 4.219453 30 H 8.946143 2.137567 2.754819 7.184091 6.343405 31 H 8.801772 2.154483 2.437127 7.054132 6.792159 32 H 10.101167 2.772480 4.584955 9.197577 6.663374 33 H 10.857846 3.470398 4.684179 9.350877 7.960802 34 H 10.269757 3.537726 4.655453 9.210733 7.939284 35 H 10.703135 4.028773 6.009627 10.533668 7.218709 36 O 12.702787 6.572794 8.204324 12.621263 9.817789 37 O 10.484601 5.361068 6.974025 10.978199 7.769782 38 O 11.034699 5.344346 6.497086 10.658791 8.929495 39 H 11.872663 6.247247 7.321625 11.434406 9.873640 40 H 11.128649 6.295625 7.905652 11.819340 8.436554 21 22 23 24 25 21 H 0.000000 22 H 2.843119 0.000000 23 C 9.068644 9.986040 0.000000 24 C 10.426063 11.430502 1.535468 0.000000 25 C 10.671473 12.012456 2.540981 1.504273 0.000000 26 C 11.209156 12.668741 3.631320 2.510441 1.323127 27 P 11.888622 13.647245 5.159377 4.179309 2.750180 28 H 7.955932 9.323563 2.164354 2.802870 2.837094 29 H 8.279810 9.165085 2.152823 2.802312 3.543505 30 H 9.226798 9.834374 1.085382 2.148703 3.454379 31 H 8.937218 9.975764 1.088882 2.155453 2.742635 32 H 10.702382 11.598356 2.163864 1.085537 2.135759 33 H 11.201747 12.093218 2.142294 1.087760 2.109940 34 H 10.576989 12.033406 2.835164 2.199282 1.077462 35 H 11.470071 12.809287 3.941477 2.758588 2.091963 36 O 13.343771 15.090846 6.314831 5.129094 3.794702 37 O 11.258854 13.151508 5.695802 4.968037 3.682934 38 O 11.435382 13.318217 5.132720 4.447442 2.958183 39 H 12.220508 14.151825 5.930196 5.182185 3.707530 40 H 11.947228 13.914840 6.638437 5.856121 4.555261 26 27 28 29 30 26 C 0.000000 27 P 1.780099 0.000000 28 H 3.347008 4.500600 0.000000 29 H 4.012032 5.523920 1.742895 0.000000 30 H 4.526399 6.139971 3.046770 2.477284 0.000000 31 H 3.977461 5.267470 2.523846 3.049619 1.743892 32 H 2.638274 4.417169 3.092006 2.581641 2.518068 33 H 3.152575 4.706334 3.813245 3.741739 2.397731 34 H 2.072772 2.895120 3.140429 4.180101 3.786681 35 H 1.077525 2.438572 3.632834 3.880535 4.699414 36 O 2.789598 1.458763 5.884330 6.748211 7.218345 37 O 2.633358 1.594418 4.438409 5.502645 6.705256 38 O 2.665889 1.596412 4.531126 5.888084 6.166109 39 H 3.413904 2.132192 5.460757 6.807083 6.933916 40 H 3.438316 2.139354 5.366985 6.395750 7.640101 31 32 33 34 35 31 H 0.000000 32 H 3.055060 0.000000 33 H 2.497383 1.744770 0.000000 34 H 2.600548 3.076109 2.547322 0.000000 35 H 4.529233 2.436039 3.439207 3.040192 0.000000 36 O 6.445535 5.269648 5.451469 3.957603 3.173404 37 O 5.899650 5.043050 5.728756 3.933108 2.926087 38 O 4.907072 5.021704 4.881720 2.499218 3.636816 39 H 5.634902 5.779908 5.478772 3.169095 4.352424 40 H 6.839088 5.885691 6.573968 4.780919 3.630937 36 37 38 39 40 36 O 0.000000 37 O 2.540800 0.000000 38 O 2.539567 2.537987 0.000000 39 H 2.540663 3.145058 0.951122 0.000000 40 H 2.575770 0.951304 3.072008 3.454518 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.071563 -0.681473 0.152411 2 6 0 -6.127436 -2.032729 0.849358 3 8 0 -7.007230 0.215507 0.668937 4 7 0 -0.410115 1.238303 -0.074550 5 6 0 -1.437299 0.483982 -0.510187 6 6 0 -2.693985 0.531743 0.112344 7 7 0 -3.176205 1.219995 1.207394 8 6 0 -4.401688 0.851868 1.295294 9 7 0 -4.783039 -0.042356 0.325188 10 6 0 -3.675203 -0.254428 -0.440202 11 7 0 -3.544291 -1.056462 -1.495236 12 6 0 -2.328901 -1.015986 -1.984555 13 7 0 -1.285066 -0.308447 -1.562413 14 1 0 -6.206043 -0.810968 -0.913738 15 1 0 -7.093965 -2.502433 0.686231 16 1 0 -5.363697 -2.690134 0.452193 17 6 0 0.954779 1.101795 -0.545606 18 1 0 -0.562743 1.705579 0.792604 19 1 0 -5.100498 1.195448 2.027042 20 1 0 -2.141691 -1.637294 -2.841915 21 1 0 -5.973999 -1.910958 1.915837 22 1 0 -7.864541 -0.187442 0.675406 23 6 0 1.758420 2.343301 -0.170134 24 6 0 3.213969 2.292340 -0.656387 25 6 0 4.044466 1.256093 0.050228 26 6 0 4.735745 0.298733 -0.546646 27 15 0 5.760397 -0.877196 0.311277 28 1 0 1.415246 0.206592 -0.136455 29 1 0 0.930961 0.983477 -1.619560 30 1 0 1.274138 3.214687 -0.599332 31 1 0 1.745291 2.479370 0.910133 32 1 0 3.243685 2.125530 -1.728619 33 1 0 3.668217 3.264238 -0.476684 34 1 0 4.065093 1.323926 1.125355 35 1 0 4.731524 0.199722 -1.619604 36 8 0 7.199723 -0.851866 0.075286 37 8 0 5.098246 -2.269929 -0.093719 38 8 0 5.393141 -0.665237 1.850344 39 1 0 6.174280 -0.673012 2.392924 40 1 0 5.744927 -2.964845 -0.155967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6456923 0.0725959 0.0703949 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.4034306353 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999708 -0.024123 -0.001328 0.000430 Ang= -2.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40029992 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215878 0.000238929 0.000102455 2 6 -0.000011782 0.000189165 -0.000065481 3 8 0.000304551 -0.000122620 0.000031248 4 7 0.001248696 -0.000364569 0.000906713 5 6 -0.003228137 0.000487122 -0.000156946 6 6 0.000025928 0.000152161 0.000420332 7 7 0.000184347 -0.000122948 -0.000196601 8 6 0.000038162 0.000012583 -0.000058984 9 7 0.000039445 0.000106780 -0.000027959 10 6 0.000057610 0.000111128 0.000184914 11 7 0.000258231 -0.000438610 0.000226819 12 6 -0.000879338 0.000526509 -0.000457365 13 7 0.001359682 0.000229317 -0.000735479 14 1 0.000025839 -0.000260167 0.000032234 15 1 -0.000083250 -0.000062591 0.000020697 16 1 -0.000021455 -0.000081986 0.000073216 17 6 0.000516428 -0.000508472 0.000196933 18 1 0.000394021 0.000033827 -0.000625088 19 1 -0.000026238 -0.000012984 -0.000007415 20 1 0.000051151 0.000056539 0.000066984 21 1 0.000035610 -0.000038604 0.000032374 22 1 -0.000049702 -0.000045129 -0.000027871 23 6 0.000057332 -0.000131605 -0.000101413 24 6 0.000074541 0.000131406 0.000034483 25 6 -0.000066076 -0.000131080 -0.000077573 26 6 0.000321220 0.000798450 0.000233097 27 15 0.000078362 -0.000777988 -0.000511002 28 1 -0.000072092 0.000071090 -0.000033423 29 1 0.000028963 -0.000066764 0.000134998 30 1 -0.000034705 -0.000027630 -0.000023507 31 1 -0.000001172 0.000059287 0.000000017 32 1 -0.000034983 0.000014475 0.000036967 33 1 -0.000024174 0.000007465 0.000064739 34 1 -0.000038528 -0.000000339 -0.000040266 35 1 -0.000044497 -0.000008682 -0.000023542 36 8 0.000009399 -0.000069860 0.000186916 37 8 -0.000080711 -0.000007037 -0.000001762 38 8 -0.000005870 0.000340045 0.000413047 39 1 -0.000185658 -0.000208488 -0.000129255 40 1 -0.000005271 -0.000078124 -0.000098251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228137 RMS 0.000421325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311264 RMS 0.000235898 Search for a local minimum. Step number 39 out of a maximum of 216 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 31 37 38 39 DE= -1.23D-05 DEPred=-5.72D-05 R= 2.15D-01 Trust test= 2.15D-01 RLast= 4.82D-01 DXMaxT set to 2.02D-01 ITU= 0 0 -1 0 -1 0 -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 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00065 0.00097 0.00216 0.00243 Eigenvalues --- 0.00267 0.00302 0.00336 0.00421 0.01326 Eigenvalues --- 0.01354 0.01709 0.01794 0.02054 0.02152 Eigenvalues --- 0.02225 0.02431 0.02627 0.02752 0.03043 Eigenvalues --- 0.03133 0.03323 0.03441 0.03710 0.04029 Eigenvalues --- 0.04723 0.04944 0.05190 0.05381 0.05456 Eigenvalues --- 0.05616 0.05637 0.05674 0.06459 0.07599 Eigenvalues --- 0.08376 0.08588 0.09322 0.09553 0.10193 Eigenvalues --- 0.11779 0.12335 0.12949 0.13049 0.14606 Eigenvalues --- 0.15168 0.15292 0.15671 0.15884 0.15970 Eigenvalues --- 0.15995 0.15998 0.16089 0.16116 0.16294 Eigenvalues --- 0.16646 0.18089 0.18802 0.19648 0.20282 Eigenvalues --- 0.21150 0.21710 0.21939 0.22076 0.22441 Eigenvalues --- 0.22654 0.23183 0.24322 0.24763 0.24973 Eigenvalues --- 0.25994 0.26444 0.27872 0.28138 0.28760 Eigenvalues --- 0.28960 0.32409 0.32503 0.33685 0.33751 Eigenvalues --- 0.33762 0.33800 0.33821 0.33856 0.33865 Eigenvalues --- 0.33944 0.34059 0.34511 0.37218 0.38249 Eigenvalues --- 0.38467 0.38489 0.38499 0.40118 0.40727 Eigenvalues --- 0.41299 0.42596 0.43457 0.44313 0.46313 Eigenvalues --- 0.49291 0.49673 0.49787 0.50415 0.51758 Eigenvalues --- 0.54687 0.57010 0.59955 0.61667 0.62452 Eigenvalues --- 0.67217 0.68162 0.69887 0.75741 Eigenvalue 1 is 4.43D-05 Eigenvector: D26 D27 D28 D23 D24 1 0.44387 0.43340 0.43201 0.22258 0.21211 D25 D18 D16 D14 D17 1 0.21072 -0.17134 -0.16955 -0.16911 -0.14363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 RFO step: Lambda=-8.62274195D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72602 0.92345 0.02132 -0.24327 -0.42752 Iteration 1 RMS(Cart)= 0.03142320 RMS(Int)= 0.00046727 Iteration 2 RMS(Cart)= 0.00059195 RMS(Int)= 0.00025426 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00025426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87509 -0.00003 0.00012 -0.00008 0.00003 2.87512 R2 2.63672 0.00003 0.00013 0.00006 0.00019 2.63692 R3 2.73757 0.00014 -0.00020 -0.00008 -0.00028 2.73729 R4 2.04539 0.00007 -0.00004 0.00009 0.00005 2.04543 R5 2.05399 -0.00002 -0.00007 -0.00008 -0.00015 2.05384 R6 2.04686 -0.00011 -0.00015 -0.00012 -0.00027 2.04659 R7 2.04907 0.00000 -0.00008 0.00002 -0.00006 2.04900 R8 1.79015 -0.00002 -0.00024 -0.00002 -0.00025 1.78990 R9 2.54510 -0.00231 -0.00036 -0.00337 -0.00373 2.54136 R10 2.74073 -0.00072 -0.00027 -0.00083 -0.00111 2.73962 R11 1.88367 -0.00074 -0.00025 -0.00096 -0.00121 1.88246 R12 2.65174 0.00028 -0.00006 0.00008 0.00002 2.65176 R13 2.50579 0.00109 0.00061 0.00202 0.00264 2.50843 R14 2.60848 -0.00021 -0.00000 -0.00020 -0.00020 2.60828 R15 2.59530 0.00014 0.00016 0.00046 0.00062 2.59593 R16 2.42375 -0.00008 -0.00023 -0.00037 -0.00061 2.42315 R17 2.59531 -0.00010 0.00009 0.00037 0.00046 2.59577 R18 2.01930 0.00000 0.00004 -0.00001 0.00003 2.01933 R19 2.57592 0.00018 -0.00002 -0.00016 -0.00018 2.57575 R20 2.51660 0.00014 -0.00004 -0.00004 -0.00008 2.51652 R21 2.47709 0.00066 0.00047 0.00094 0.00140 2.47849 R22 2.51299 -0.00056 -0.00090 -0.00080 -0.00171 2.51128 R23 2.03191 -0.00001 -0.00001 0.00013 0.00012 2.03202 R24 2.88340 -0.00003 0.00026 -0.00012 0.00014 2.88354 R25 2.05348 0.00002 0.00027 0.00023 0.00050 2.05398 R26 2.04225 -0.00010 -0.00076 -0.00037 -0.00113 2.04113 R27 2.90161 -0.00005 0.00069 -0.00032 0.00037 2.90198 R28 2.05108 0.00004 -0.00034 0.00006 -0.00028 2.05080 R29 2.05769 0.00001 0.00015 0.00006 0.00021 2.05790 R30 2.84266 -0.00015 -0.00027 -0.00010 -0.00037 2.84230 R31 2.05137 -0.00005 -0.00007 -0.00014 -0.00021 2.05116 R32 2.05557 0.00002 -0.00019 0.00008 -0.00011 2.05546 R33 2.50035 -0.00000 -0.00012 0.00011 -0.00001 2.50034 R34 2.03611 -0.00003 0.00003 0.00004 0.00007 2.03618 R35 3.36390 -0.00083 0.00212 -0.00210 0.00002 3.36392 R36 2.03623 0.00001 -0.00011 0.00009 -0.00002 2.03620 R37 2.75666 -0.00015 -0.00026 -0.00021 -0.00047 2.75619 R38 3.01301 -0.00008 -0.00135 -0.00091 -0.00225 3.01076 R39 3.01678 0.00032 -0.00018 0.00040 0.00021 3.01699 R40 1.79770 -0.00004 -0.00009 -0.00003 -0.00012 1.79758 R41 1.79736 -0.00013 -0.00032 -0.00003 -0.00034 1.79702 A1 1.95708 -0.00014 -0.00028 -0.00040 -0.00068 1.95640 A2 1.94966 -0.00009 0.00052 0.00002 0.00054 1.95019 A3 1.91814 0.00011 -0.00002 0.00017 0.00015 1.91829 A4 1.84283 0.00024 0.00038 0.00060 0.00098 1.84381 A5 1.93718 -0.00014 -0.00074 -0.00091 -0.00166 1.93552 A6 1.85540 0.00003 0.00017 0.00058 0.00076 1.85615 A7 1.92592 -0.00014 -0.00020 -0.00031 -0.00051 1.92541 A8 1.92323 0.00005 0.00026 -0.00001 0.00025 1.92348 A9 1.92369 0.00004 -0.00017 0.00015 -0.00002 1.92366 A10 1.88567 0.00005 0.00008 0.00024 0.00032 1.88599 A11 1.89861 -0.00000 -0.00010 -0.00010 -0.00020 1.89841 A12 1.90607 -0.00000 0.00013 0.00004 0.00017 1.90624 A13 1.91342 0.00008 0.00023 0.00012 0.00035 1.91377 A14 2.16516 -0.00077 -0.00110 -0.00259 -0.00573 2.15942 A15 2.01215 0.00035 -0.00088 0.00218 -0.00083 2.01132 A16 2.06096 0.00041 -0.00056 0.00244 -0.00022 2.06074 A17 2.11819 0.00012 -0.00016 0.00130 0.00111 2.11930 A18 2.09881 -0.00003 0.00025 -0.00074 -0.00052 2.09829 A19 2.06598 -0.00008 -0.00012 -0.00038 -0.00052 2.06547 A20 2.32098 0.00001 -0.00008 0.00001 -0.00008 2.32091 A21 2.02848 0.00007 0.00009 0.00028 0.00038 2.02885 A22 1.93371 -0.00008 -0.00001 -0.00028 -0.00029 1.93342 A23 1.81837 0.00013 -0.00002 0.00035 0.00033 1.81870 A24 1.98644 0.00003 0.00014 -0.00008 0.00006 1.98650 A25 2.18890 -0.00003 -0.00004 0.00050 0.00046 2.18937 A26 2.10770 -0.00000 -0.00008 -0.00044 -0.00053 2.10717 A27 2.23760 -0.00017 -0.00038 -0.00014 -0.00051 2.23709 A28 2.19848 0.00024 0.00029 0.00051 0.00081 2.19930 A29 1.84653 -0.00008 -0.00008 -0.00009 -0.00017 1.84636 A30 1.83971 -0.00001 -0.00002 0.00010 0.00008 1.83979 A31 2.20589 -0.00006 -0.00005 0.00011 0.00006 2.20595 A32 2.23753 0.00007 0.00007 -0.00022 -0.00015 2.23738 A33 1.94796 0.00008 -0.00017 -0.00032 -0.00049 1.94747 A34 2.24687 0.00011 0.00032 0.00062 0.00094 2.24781 A35 2.02778 -0.00008 -0.00010 -0.00074 -0.00085 2.02693 A36 2.00854 -0.00003 -0.00022 0.00012 -0.00010 2.00843 A37 2.07116 -0.00011 -0.00006 -0.00033 -0.00039 2.07077 A38 1.91682 0.00004 -0.00008 -0.00005 -0.00014 1.91668 A39 1.93267 0.00008 0.00201 0.00144 0.00346 1.93613 A40 1.88843 -0.00011 -0.00179 -0.00129 -0.00308 1.88536 A41 1.93314 -0.00007 -0.00010 -0.00023 -0.00035 1.93279 A42 1.92328 0.00004 -0.00054 0.00018 -0.00036 1.92291 A43 1.86849 0.00002 0.00047 -0.00007 0.00041 1.86890 A44 1.97615 -0.00008 0.00014 -0.00016 -0.00002 1.97613 A45 1.89750 0.00006 -0.00086 0.00059 -0.00027 1.89723 A46 1.91714 0.00002 0.00072 -0.00031 0.00040 1.91754 A47 1.90115 0.00002 0.00032 0.00024 0.00057 1.90172 A48 1.90684 -0.00001 -0.00049 -0.00082 -0.00131 1.90553 A49 1.86147 0.00000 0.00017 0.00052 0.00069 1.86216 A50 1.97955 -0.00002 -0.00005 0.00024 0.00019 1.97974 A51 1.92181 -0.00001 -0.00010 -0.00049 -0.00059 1.92122 A52 1.89009 0.00002 -0.00034 -0.00002 -0.00036 1.88973 A53 1.92092 0.00001 0.00052 -0.00037 0.00015 1.92107 A54 1.88319 0.00001 -0.00040 0.00048 0.00008 1.88328 A55 1.86403 0.00001 0.00037 0.00018 0.00055 1.86457 A56 2.18338 -0.00000 0.00063 -0.00008 0.00055 2.18392 A57 2.02186 -0.00001 -0.00069 -0.00006 -0.00074 2.02112 A58 2.07794 0.00001 0.00007 0.00013 0.00020 2.07814 A59 2.16676 0.00006 -0.00123 0.00061 -0.00062 2.16614 A60 2.11021 -0.00005 0.00068 -0.00090 -0.00023 2.10998 A61 2.00586 -0.00001 0.00055 0.00025 0.00079 2.00665 A62 2.06975 -0.00003 -0.00224 -0.00099 -0.00324 2.06651 A63 1.78807 -0.00013 -0.00095 0.00047 -0.00047 1.78759 A64 1.81781 0.00012 0.00305 0.00072 0.00376 1.82157 A65 1.96474 0.00007 0.00258 0.00114 0.00372 1.96846 A66 1.96129 -0.00020 -0.00260 0.00054 -0.00207 1.95922 A67 1.83934 0.00022 0.00060 -0.00209 -0.00148 1.83785 A68 1.95239 0.00004 0.00033 0.00139 0.00172 1.95410 A69 1.93901 -0.00010 -0.00276 0.00076 -0.00200 1.93701 D1 1.10002 -0.00014 -0.00062 -0.00166 -0.00228 1.09774 D2 -3.10220 -0.00013 -0.00048 -0.00156 -0.00204 -3.10424 D3 -0.99731 -0.00008 -0.00026 -0.00142 -0.00168 -0.99899 D4 -3.11841 0.00000 0.00003 -0.00116 -0.00113 -3.11954 D5 -1.03744 0.00001 0.00017 -0.00106 -0.00090 -1.03834 D6 1.06744 0.00007 0.00039 -0.00092 -0.00053 1.06691 D7 -1.06340 0.00005 0.00055 -0.00032 0.00024 -1.06316 D8 1.01757 0.00006 0.00069 -0.00022 0.00047 1.01804 D9 3.12246 0.00012 0.00091 -0.00008 0.00083 3.12329 D10 -0.90236 -0.00002 0.00120 -0.00311 -0.00191 -0.90428 D11 -3.02938 0.00002 0.00048 -0.00329 -0.00281 -3.03219 D12 1.25039 -0.00008 0.00043 -0.00386 -0.00343 1.24696 D13 -1.62034 0.00006 0.00235 -0.00401 -0.00166 -1.62200 D14 1.47981 0.00006 -0.00302 0.00642 0.00340 1.48321 D15 0.51146 -0.00001 0.00255 -0.00410 -0.00155 0.50991 D16 -2.67158 -0.00001 -0.00281 0.00633 0.00352 -2.66806 D17 2.57054 -0.00004 0.00197 -0.00459 -0.00262 2.56792 D18 -0.61250 -0.00004 -0.00340 0.00584 0.00244 -0.61006 D19 2.98369 -0.00004 -0.01060 0.00330 -0.00719 2.97650 D20 -0.17966 0.00023 -0.01635 0.01364 -0.00262 -0.18228 D21 0.16678 -0.00010 0.02009 -0.00436 0.01563 0.18240 D22 -2.99657 0.00017 0.01433 0.00598 0.02020 -2.97637 D23 2.85264 -0.00005 -0.01504 -0.01049 -0.02567 2.82697 D24 -1.29006 -0.00006 -0.01390 -0.00985 -0.02388 -1.31394 D25 0.75265 -0.00005 -0.01323 -0.00989 -0.02327 0.72938 D26 -0.62201 -0.00000 -0.04666 -0.00271 -0.04923 -0.67124 D27 1.51847 -0.00001 -0.04552 -0.00207 -0.04744 1.47104 D28 -2.72199 -0.00001 -0.04485 -0.00212 -0.04683 -2.76883 D29 -0.03588 0.00022 -0.00460 0.00822 0.00364 -0.03225 D30 3.11235 0.00019 -0.00466 0.00711 0.00247 3.11482 D31 3.12707 -0.00005 0.00108 -0.00193 -0.00085 3.12621 D32 -0.00788 -0.00008 0.00101 -0.00304 -0.00202 -0.00991 D33 -3.11459 -0.00013 0.00430 -0.00529 -0.00097 -3.11556 D34 0.00589 0.00014 -0.00127 0.00476 0.00349 0.00938 D35 -3.13642 -0.00001 0.00003 0.00057 0.00061 -3.13582 D36 -0.00121 0.00001 0.00009 0.00164 0.00173 0.00053 D37 3.14058 0.00000 -0.00076 -0.00074 -0.00150 3.13908 D38 0.00845 -0.00002 -0.00004 -0.00054 -0.00058 0.00787 D39 0.00419 -0.00002 -0.00081 -0.00161 -0.00241 0.00177 D40 -3.12795 -0.00004 -0.00009 -0.00141 -0.00149 -3.12944 D41 -0.00238 0.00000 0.00069 -0.00105 -0.00035 -0.00273 D42 -3.12594 0.00001 -0.00079 0.00037 -0.00042 -3.12636 D43 3.11176 -0.00000 -0.00572 0.00888 0.00315 3.11492 D44 0.00503 -0.00001 -0.00121 0.00009 -0.00112 0.00391 D45 -0.04693 -0.00001 -0.00431 0.00754 0.00323 -0.04370 D46 3.12952 -0.00002 0.00020 -0.00124 -0.00105 3.12847 D47 -3.11303 0.00002 0.00555 -0.00759 -0.00205 -3.11509 D48 0.01887 0.00004 0.00480 -0.00779 -0.00299 0.01588 D49 -0.00529 0.00002 0.00116 0.00092 0.00207 -0.00321 D50 3.12662 0.00004 0.00041 0.00073 0.00113 3.12775 D51 -0.00601 0.00005 -0.00062 0.00211 0.00150 -0.00452 D52 -3.13600 0.00003 0.00027 0.00235 0.00262 -3.13338 D53 0.00358 0.00002 0.00036 -0.00018 0.00018 0.00375 D54 -3.14036 -0.00014 -0.00064 -0.00084 -0.00147 3.14135 D55 -0.00394 -0.00012 0.00059 -0.00332 -0.00273 -0.00667 D56 3.13998 0.00004 0.00158 -0.00267 -0.00109 3.13889 D57 -3.12277 0.00003 -0.00164 -0.00094 -0.00258 -3.12535 D58 -1.00734 0.00004 -0.00174 -0.00032 -0.00206 -1.00940 D59 1.02351 0.00009 -0.00163 0.00046 -0.00117 1.02234 D60 1.02020 -0.00005 -0.00405 -0.00257 -0.00662 1.01358 D61 3.13564 -0.00004 -0.00415 -0.00195 -0.00610 3.12953 D62 -1.11670 0.00001 -0.00404 -0.00117 -0.00521 -1.12191 D63 -1.04405 -0.00006 -0.00423 -0.00245 -0.00668 -1.05073 D64 1.07138 -0.00004 -0.00433 -0.00183 -0.00616 1.06522 D65 3.10224 -0.00000 -0.00422 -0.00105 -0.00527 3.09697 D66 -1.19324 0.00005 -0.01012 0.00978 -0.00034 -1.19357 D67 0.96795 0.00003 -0.00955 0.00910 -0.00045 0.96751 D68 3.00021 0.00004 -0.00936 0.00904 -0.00032 2.99989 D69 2.97657 0.00001 -0.00934 0.00897 -0.00038 2.97619 D70 -1.14542 -0.00001 -0.00877 0.00829 -0.00049 -1.14591 D71 0.88684 0.00001 -0.00858 0.00822 -0.00036 0.88648 D72 0.94938 0.00000 -0.00946 0.00866 -0.00079 0.94859 D73 3.11057 -0.00002 -0.00888 0.00798 -0.00090 3.10967 D74 -1.14036 -0.00000 -0.00869 0.00792 -0.00077 -1.14113 D75 2.18652 -0.00006 -0.01815 0.00111 -0.01704 2.16948 D76 -0.96065 -0.00005 -0.01649 0.00122 -0.01527 -0.97592 D77 0.02485 -0.00003 -0.01839 0.00186 -0.01653 0.00832 D78 -3.12232 -0.00003 -0.01673 0.00197 -0.01475 -3.13708 D79 -2.00300 -0.00005 -0.01888 0.00157 -0.01731 -2.02031 D80 1.13301 -0.00004 -0.01722 0.00168 -0.01554 1.11748 D81 3.09905 -0.00003 0.00114 -0.00131 -0.00016 3.09888 D82 -0.01223 0.00001 0.00128 0.00077 0.00206 -0.01018 D83 -0.03681 -0.00003 -0.00057 -0.00142 -0.00199 -0.03879 D84 3.13510 -0.00000 -0.00043 0.00066 0.00023 3.13533 D85 -2.00744 0.00006 0.00401 -0.01031 -0.00630 -2.01373 D86 2.10094 0.00010 0.00285 -0.01154 -0.00869 2.09225 D87 0.18760 -0.00013 0.00154 -0.00968 -0.00814 0.17946 D88 1.10547 0.00003 0.00388 -0.01229 -0.00841 1.09706 D89 -1.06934 0.00007 0.00272 -0.01353 -0.01080 -1.08014 D90 -2.98268 -0.00017 0.00141 -0.01166 -0.01025 -2.99293 D91 2.56968 -0.00015 0.00464 0.01186 0.01650 2.58618 D92 0.32703 -0.00006 0.00653 0.01207 0.01859 0.34562 D93 -1.81650 0.00001 0.00780 0.01213 0.01993 -1.79656 D94 -2.39670 0.00017 0.04660 0.01134 0.05793 -2.33877 D95 -0.13471 0.00009 0.04426 0.01097 0.05523 -0.07948 D96 2.01102 0.00020 0.04629 0.01130 0.05759 2.06862 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178115 0.001800 NO RMS Displacement 0.031464 0.001200 NO Predicted change in Energy=-3.196678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.648076 -4.173816 2.095925 2 6 0 7.756981 -3.381585 2.772313 3 8 0 6.154738 -5.190309 2.914759 4 7 0 2.593993 -0.424354 -0.203519 5 6 0 3.769909 -1.076407 -0.228409 6 6 0 4.151061 -1.937790 0.811716 7 7 0 3.554072 -2.295551 2.003637 8 6 0 4.383786 -3.114391 2.537775 9 7 0 5.507627 -3.338358 1.780371 10 6 0 5.359405 -2.573782 0.661757 11 7 0 6.198501 -2.444207 -0.364160 12 6 0 5.733667 -1.612533 -1.265512 13 7 0 4.593294 -0.930245 -1.259271 14 1 0 7.002356 -4.573984 1.154685 15 1 0 8.608553 -4.024708 2.978353 16 1 0 8.090902 -2.579025 2.126326 17 6 0 2.233154 0.620828 -1.141151 18 1 0 2.102201 -0.468204 0.661664 19 1 0 4.247723 -3.612242 3.473456 20 1 0 6.355371 -1.453134 -2.128267 21 1 0 7.401687 -2.962877 3.707259 22 1 0 6.873034 -5.718047 3.235201 23 6 0 0.721445 0.828080 -1.128232 24 6 0 0.249688 1.906921 -2.114035 25 6 0 0.676988 3.296735 -1.729217 26 6 0 1.367036 4.121869 -2.499696 27 15 0 1.805161 5.784994 -2.040504 28 1 0 2.750752 1.547629 -0.907640 29 1 0 2.558791 0.314673 -2.124455 30 1 0 0.239194 -0.111815 -1.376761 31 1 0 0.392718 1.092477 -0.124268 32 1 0 0.597433 1.674222 -3.115572 33 1 0 -0.837387 1.888054 -2.145748 34 1 0 0.382381 3.622417 -0.745275 35 1 0 1.681690 3.824503 -3.486409 36 8 0 1.243720 6.888362 -2.811623 37 8 0 3.397172 5.745745 -2.088778 38 8 0 1.432842 5.879272 -0.490865 39 1 0 0.959152 6.682080 -0.302700 40 1 0 3.766134 6.584505 -2.344131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521447 0.000000 3 O 1.395396 2.420527 0.000000 4 N 5.981764 6.652611 6.716911 0.000000 5 C 4.824968 5.496810 5.700096 1.344832 0.000000 6 C 3.589441 4.350993 4.360778 2.397010 1.403253 7 N 3.620671 4.408489 3.996652 3.048716 2.552436 8 C 2.538626 3.391879 2.754600 4.237257 3.490271 9 N 1.448513 2.458742 2.266122 4.573456 3.488736 10 C 2.505518 3.294747 3.543273 3.607804 2.358183 11 N 3.040671 3.625604 4.277183 4.134984 2.790585 12 C 4.323838 4.850502 5.518373 3.520959 2.284592 13 N 5.099041 5.680814 6.165126 2.316839 1.327405 14 H 1.082396 2.146624 2.048456 6.204661 4.959305 15 H 2.155083 1.086846 2.717329 7.698168 6.510628 16 H 2.150820 1.083008 3.345020 6.347188 5.145252 17 C 7.277280 7.864297 8.099292 1.449746 2.464816 18 H 6.037685 6.702176 6.617988 0.996155 1.985797 19 H 2.823943 3.586041 2.537546 5.139806 4.512490 20 H 5.033049 5.449689 6.280035 4.348679 3.230480 21 H 2.151907 1.084285 2.672899 6.697179 5.677857 22 H 1.932150 2.540606 0.947175 7.626151 6.570449 23 C 8.398757 9.079334 9.060213 2.435184 3.705387 24 C 9.779494 10.402122 10.513280 3.818466 4.984756 25 C 10.300229 10.723340 11.117651 4.455239 5.562639 26 C 10.854838 11.177088 11.787920 5.238892 6.160732 27 P 11.821243 11.942091 12.803544 6.523249 7.363610 28 H 7.546222 7.931048 8.461540 2.099780 2.895790 29 H 7.394619 8.041258 8.284282 2.058493 2.645166 30 H 8.344649 9.188217 8.899545 2.649387 3.836027 31 H 8.473051 9.090642 9.050412 2.674447 4.015012 32 H 9.897956 10.558764 10.694406 4.107350 5.095712 33 H 10.524743 11.216932 11.162516 4.570979 5.804429 34 H 10.397721 10.761700 11.152582 4.643391 5.815621 35 H 10.945344 11.314083 11.926858 5.446324 6.244529 36 O 13.253787 13.381880 14.240921 7.880435 8.745981 37 O 11.246235 11.222580 12.338429 6.501494 7.081078 38 O 11.617002 11.679321 12.507206 6.416116 7.342495 39 H 12.488704 12.527711 13.352893 7.292732 8.252272 40 H 11.990044 11.892342 13.115166 7.421606 7.947696 6 7 8 9 10 6 C 0.000000 7 N 1.380241 0.000000 8 C 2.101863 1.282274 0.000000 9 N 2.177189 2.225684 1.373623 0.000000 10 C 1.373706 2.266558 2.182552 1.363027 0.000000 11 N 2.414778 3.552685 3.487630 2.424011 1.331682 12 C 2.631598 3.988043 4.306129 3.508129 2.185964 13 N 2.345145 3.686545 4.385424 3.984274 2.641683 14 H 3.898337 4.219318 3.301554 2.037762 2.634972 15 H 5.377618 5.430271 4.344128 3.394405 4.246029 16 H 4.202585 4.547333 3.768105 2.714697 3.099365 17 C 3.746810 4.487737 5.666707 5.910382 4.819694 18 H 2.525872 2.692214 3.965820 4.591972 3.878510 19 H 3.146107 2.091697 1.068582 2.128122 3.196856 20 H 3.706396 5.062566 5.330935 4.421560 3.167339 21 H 4.472308 4.260493 3.240121 2.727883 3.687464 22 H 5.250976 4.923996 3.669030 3.105445 4.335907 23 C 4.814116 5.252567 6.511177 6.980453 6.023903 24 C 6.209874 6.747959 7.996479 8.386016 7.341044 25 C 6.776856 7.313376 8.546935 8.926182 7.880657 26 C 7.445517 8.139190 9.318817 9.545598 8.412226 27 P 8.560363 9.203748 10.334844 10.561387 9.476498 28 H 4.131004 4.887831 6.022633 6.220822 5.123876 29 H 4.028650 4.984476 6.068399 6.106385 4.893832 30 H 4.840075 5.213848 6.443345 6.937899 6.036009 31 H 4.917695 5.099105 6.380661 7.030095 6.223124 32 H 6.410811 7.120893 8.320313 8.556063 7.415533 33 H 6.947539 7.348800 8.615131 9.109829 8.135742 34 H 6.895149 7.255238 8.495542 9.005521 8.071145 35 H 7.601033 8.432170 9.578119 9.679015 8.465868 36 O 9.974076 10.623969 11.769925 11.993878 10.887397 37 O 8.247299 9.024130 10.043924 10.096794 8.979440 38 O 8.378060 8.806242 9.938144 10.330880 9.391515 39 H 9.259178 9.625521 10.759519 11.199865 10.293852 40 H 9.095991 9.889563 10.875803 10.886116 9.769754 11 12 13 14 15 11 N 0.000000 12 C 1.311559 0.000000 13 N 2.381175 1.328912 0.000000 14 H 2.736608 4.029531 4.990752 0.000000 15 H 4.413471 5.665152 6.607228 2.491453 0.000000 16 H 3.130795 4.242078 5.139456 2.471615 1.756107 17 C 5.071699 4.154149 2.826665 7.416348 8.899271 18 H 4.662250 4.267440 3.179468 6.411866 7.768422 19 H 4.460621 5.353941 5.450801 3.726882 4.408185 20 H 2.029509 1.075300 2.033097 4.575595 6.145517 21 H 4.277047 5.416103 6.056822 3.044793 1.765025 22 H 4.912069 6.197565 6.951298 2.377845 2.438318 23 C 6.425715 5.576541 4.254421 8.593245 10.130157 24 C 7.575141 6.571193 5.258046 9.913889 11.444967 25 C 8.081392 7.062997 5.781493 10.501209 11.776012 26 C 8.427154 7.312594 6.121376 10.987684 12.198988 27 P 9.477939 8.411729 7.312896 12.022001 12.950109 28 H 5.302556 4.360329 3.107807 7.733270 8.970268 29 H 4.894645 3.812052 2.537236 7.375432 9.025990 30 H 6.479101 5.696821 4.431909 8.488789 10.213908 31 H 6.802411 6.094690 4.798382 8.799535 10.164240 32 H 7.476877 6.372314 5.118204 9.914546 11.566839 33 H 8.452589 7.497178 6.182309 10.682339 12.265519 34 H 8.412873 7.504106 6.222758 10.705835 11.832744 35 H 8.333472 7.135283 6.003767 10.971957 12.303849 36 O 10.846049 9.737315 8.646390 13.426797 14.382618 37 O 8.825932 7.764099 6.832835 11.402378 12.177687 38 O 9.592073 8.673195 7.546418 11.958173 12.712794 39 H 10.523482 9.618919 8.489376 12.858587 13.561488 40 H 9.557946 8.498590 7.637577 12.133702 12.819253 16 17 18 19 20 16 H 0.000000 17 C 7.431599 0.000000 18 H 6.516543 2.110281 0.000000 19 H 4.201466 6.578143 4.732274 0.000000 20 H 4.730883 4.718939 5.181048 6.362643 0.000000 21 H 1.766836 7.941269 6.601787 3.228595 6.117799 22 H 3.544892 8.992345 7.546177 3.373935 6.871990 23 C 8.746966 1.525905 2.605872 7.302509 6.159962 24 C 9.979429 2.556302 4.096038 8.812804 6.969185 25 C 10.215472 3.150865 4.682126 9.356918 7.413806 26 C 10.559945 3.853971 5.621694 10.187904 7.490134 27 P 11.261875 5.259337 6.818537 11.165927 8.550007 28 H 7.399420 1.086920 2.635701 6.932474 4.846420 29 H 7.552938 1.080119 2.929818 7.043420 4.187980 30 H 8.944722 2.137325 2.784418 7.200410 6.306467 31 H 8.820835 2.154927 2.444534 7.066758 6.785969 32 H 10.085618 2.771924 4.595850 9.202533 6.626385 33 H 10.859086 3.470346 4.698371 9.364137 7.930928 34 H 10.301712 3.548467 4.655152 9.223820 7.959302 35 H 10.657672 4.008476 5.984202 10.503782 7.179227 36 O 12.684584 6.561360 8.180451 12.601149 9.806962 37 O 10.445094 5.340198 6.917735 10.919424 7.783082 38 O 11.078007 5.358601 6.485894 10.664344 8.982013 39 H 11.938596 6.250189 7.305007 11.447581 9.931444 40 H 11.075147 6.273965 7.845010 11.749464 8.447152 21 22 23 24 25 21 H 0.000000 22 H 2.844868 0.000000 23 C 9.076286 9.986660 0.000000 24 C 10.428494 11.429050 1.535662 0.000000 25 C 10.675185 12.012606 2.541144 1.504078 0.000000 26 C 11.186462 12.650257 3.625844 2.510617 1.323122 27 P 11.869420 13.632181 5.155354 4.179037 2.749747 28 H 7.954442 9.324504 2.164371 2.799965 2.834582 29 H 8.258624 9.150536 2.152182 2.804875 3.548252 30 H 9.234561 9.834015 1.085235 2.149181 3.454577 31 H 8.958356 9.983174 1.088995 2.154750 2.741427 32 H 10.693530 11.591425 2.163528 1.085427 2.135616 33 H 11.210333 12.093716 2.142157 1.087701 2.109789 34 H 10.604801 12.050603 2.840763 2.198644 1.077499 35 H 11.425225 12.774598 3.932126 2.758833 2.091815 36 O 13.321535 15.072319 6.311386 5.127327 3.793755 37 O 11.201352 13.108962 5.680281 4.964259 3.677817 38 O 11.464509 13.340804 5.140706 4.451304 2.962150 39 H 12.272376 14.186398 5.916699 5.156202 3.684445 40 H 11.873882 13.861261 6.624573 5.856460 4.553062 26 27 28 29 30 26 C 0.000000 27 P 1.780111 0.000000 28 H 3.328066 4.486958 0.000000 29 H 4.006972 5.522628 1.742891 0.000000 30 H 4.522952 6.137196 3.046597 2.474161 0.000000 31 H 3.971042 5.261813 2.526096 3.049196 1.744312 32 H 2.638668 4.417332 3.086709 2.584108 2.518279 33 H 3.158273 4.709594 3.810977 3.742994 2.397883 34 H 2.072919 2.894592 3.152823 4.192859 3.789956 35 H 1.077513 2.439141 3.602374 3.865635 4.693188 36 O 2.786753 1.458513 5.866833 6.739066 7.215981 37 O 2.631973 1.593227 4.408756 5.495517 6.692594 38 O 2.669869 1.596525 4.546837 5.907719 6.172741 39 H 3.398212 2.130835 5.471597 6.813334 6.915848 40 H 3.441576 2.139351 5.335225 6.388797 7.629929 31 32 33 34 35 31 H 0.000000 32 H 3.054216 0.000000 33 H 2.496494 1.744990 0.000000 34 H 2.605063 3.075714 2.541096 0.000000 35 H 4.519890 2.436563 3.448616 3.040207 0.000000 36 O 6.445027 5.262825 5.456874 3.959558 3.167710 37 O 5.876985 5.046796 5.728570 3.924601 2.930430 38 O 4.912195 5.026872 4.880819 2.502317 3.641055 39 H 5.621063 5.755148 5.441237 3.144850 4.338641 40 H 6.816898 5.894630 6.579393 4.772850 3.642433 36 37 38 39 40 36 O 0.000000 37 O 2.542722 0.000000 38 O 2.537705 2.535695 0.000000 39 H 2.533422 3.163976 0.950941 0.000000 40 H 2.583302 0.951239 3.062058 3.472191 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.067231 -0.682836 0.145289 2 6 0 -6.123370 -2.055596 0.798877 3 8 0 -7.000101 0.198121 0.693739 4 7 0 -0.405634 1.238385 -0.046357 5 6 0 -1.435056 0.502422 -0.501572 6 6 0 -2.688968 0.530061 0.127759 7 7 0 -3.166362 1.183388 1.245938 8 6 0 -4.390873 0.811938 1.328547 9 7 0 -4.776931 -0.051806 0.332683 10 6 0 -3.673366 -0.237738 -0.445403 11 7 0 -3.548035 -1.004802 -1.526737 12 6 0 -2.333794 -0.949393 -2.019420 13 7 0 -1.287515 -0.258290 -1.579326 14 1 0 -6.207698 -0.777557 -0.923766 15 1 0 -7.092117 -2.516792 0.625493 16 1 0 -5.363529 -2.701993 0.377312 17 6 0 0.955142 1.103738 -0.527942 18 1 0 -0.548207 1.663917 0.842980 19 1 0 -5.086402 1.131572 2.074162 20 1 0 -2.151040 -1.543673 -2.896747 21 1 0 -5.964794 -1.968386 1.867953 22 1 0 -7.858219 -0.202812 0.688561 23 6 0 1.761408 2.344051 -0.153848 24 6 0 3.214491 2.293522 -0.648069 25 6 0 4.048492 1.255752 0.051737 26 6 0 4.721765 0.288144 -0.549171 27 15 0 5.751183 -0.888909 0.301500 28 1 0 1.421366 0.206706 -0.128738 29 1 0 0.920121 0.992073 -1.601702 30 1 0 1.274821 3.216427 -0.578029 31 1 0 1.755556 2.477162 0.926965 32 1 0 3.237750 2.128760 -1.720666 33 1 0 3.669718 3.264956 -0.468686 34 1 0 4.086385 1.330865 1.125946 35 1 0 4.699922 0.182222 -1.621243 36 8 0 7.184625 -0.878932 0.032418 37 8 0 5.063337 -2.277184 -0.069896 38 8 0 5.424440 -0.656946 1.846920 39 1 0 6.223054 -0.617898 2.361682 40 1 0 5.696670 -2.984904 -0.123537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6439744 0.0726914 0.0705591 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1871.0159921749 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.007276 -0.000317 0.000298 Ang= -0.84 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40032437 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138718 -0.000093013 0.000066690 2 6 -0.000131228 0.000144098 -0.000067998 3 8 -0.000098489 0.000078100 0.000049819 4 7 0.000555647 0.000827479 0.000242710 5 6 -0.000250479 -0.000234264 -0.000177695 6 6 0.000074042 -0.000108318 -0.000051247 7 7 -0.000049020 0.000193117 -0.000038604 8 6 0.000313109 -0.000187834 0.000044385 9 7 -0.000292011 -0.000125188 0.000027528 10 6 0.000273746 0.000315211 0.000029701 11 7 -0.000094158 -0.000005110 0.000056073 12 6 0.000008271 -0.000043135 -0.000265169 13 7 0.000288748 -0.000203517 0.000107637 14 1 0.000007596 -0.000037597 -0.000049014 15 1 -0.000014851 -0.000057677 0.000014574 16 1 0.000014626 0.000004971 0.000017817 17 6 -0.000601298 -0.000191111 -0.000067562 18 1 -0.000241052 -0.000149061 -0.000101548 19 1 -0.000075637 0.000011506 -0.000005928 20 1 0.000030604 0.000008976 0.000061366 21 1 0.000021286 -0.000012969 0.000043559 22 1 0.000088870 -0.000074912 -0.000008672 23 6 0.000025501 0.000343868 0.000012620 24 6 0.000032687 -0.000044035 -0.000045136 25 6 0.000017688 -0.000195625 0.000056461 26 6 0.000217966 0.000756905 0.000255807 27 15 -0.000376874 -0.000922568 -0.000622286 28 1 0.000040207 -0.000222931 0.000201660 29 1 0.000061394 0.000038811 -0.000073424 30 1 -0.000083306 -0.000036780 0.000025162 31 1 0.000019058 -0.000111497 0.000002013 32 1 -0.000026787 0.000029613 -0.000068957 33 1 -0.000048809 0.000007622 -0.000027820 34 1 0.000008581 0.000044615 -0.000044035 35 1 -0.000019328 0.000000423 -0.000036840 36 8 -0.000066396 0.000192162 -0.000015087 37 8 0.000323014 -0.000113015 0.000054638 38 8 -0.000040752 0.000094218 0.000494755 39 1 -0.000078747 0.000030504 -0.000038673 40 1 0.000027862 0.000047959 -0.000059280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922568 RMS 0.000210573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726774 RMS 0.000117381 Search for a local minimum. Step number 40 out of a maximum of 216 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 31 37 38 39 40 DE= -2.44D-05 DEPred=-3.20D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 3.3944D-01 4.5214D-01 Trust test= 7.65D-01 RLast= 1.51D-01 DXMaxT set to 3.39D-01 ITU= 1 0 0 -1 0 -1 0 -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 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00043 0.00094 0.00211 0.00247 Eigenvalues --- 0.00254 0.00301 0.00329 0.00409 0.01337 Eigenvalues --- 0.01550 0.01713 0.01811 0.02021 0.02077 Eigenvalues --- 0.02229 0.02331 0.02467 0.02741 0.03065 Eigenvalues --- 0.03165 0.03250 0.03314 0.03459 0.04011 Eigenvalues --- 0.04724 0.04959 0.05159 0.05383 0.05458 Eigenvalues --- 0.05612 0.05638 0.05730 0.06457 0.07641 Eigenvalues --- 0.08375 0.08593 0.09404 0.09667 0.10309 Eigenvalues --- 0.11943 0.12337 0.12949 0.13084 0.14626 Eigenvalues --- 0.15178 0.15450 0.15611 0.15923 0.15976 Eigenvalues --- 0.15996 0.16026 0.16086 0.16113 0.16329 Eigenvalues --- 0.16612 0.18812 0.19004 0.20248 0.20698 Eigenvalues --- 0.21064 0.21754 0.22048 0.22202 0.22627 Eigenvalues --- 0.22819 0.23161 0.24450 0.24768 0.25037 Eigenvalues --- 0.25758 0.26695 0.27737 0.28136 0.28838 Eigenvalues --- 0.28968 0.32483 0.33295 0.33689 0.33749 Eigenvalues --- 0.33769 0.33785 0.33812 0.33827 0.33855 Eigenvalues --- 0.33997 0.34090 0.34937 0.36636 0.38250 Eigenvalues --- 0.38468 0.38492 0.38504 0.40335 0.40773 Eigenvalues --- 0.41296 0.42059 0.43371 0.44232 0.46035 Eigenvalues --- 0.49190 0.49657 0.49734 0.50865 0.51928 Eigenvalues --- 0.54658 0.57358 0.59856 0.60850 0.62337 Eigenvalues --- 0.67268 0.68108 0.69506 0.76547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 RFO step: Lambda=-6.39782310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16301 -0.52752 -0.23716 -0.10587 0.25109 RFO-DIIS coefs: 0.45645 Iteration 1 RMS(Cart)= 0.09818618 RMS(Int)= 0.00238876 Iteration 2 RMS(Cart)= 0.00507858 RMS(Int)= 0.00025458 Iteration 3 RMS(Cart)= 0.00001457 RMS(Int)= 0.00025450 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87512 -0.00004 -0.00003 -0.00004 -0.00007 2.87505 R2 2.63692 0.00003 0.00021 -0.00003 0.00018 2.63710 R3 2.73729 0.00006 -0.00023 0.00015 -0.00008 2.73722 R4 2.04543 0.00006 0.00006 0.00006 0.00012 2.04555 R5 2.05384 0.00003 -0.00004 0.00008 0.00004 2.05388 R6 2.04659 -0.00000 -0.00012 0.00012 -0.00001 2.04658 R7 2.04900 0.00003 -0.00002 0.00004 0.00002 2.04902 R8 1.78990 0.00011 -0.00009 0.00022 0.00013 1.79003 R9 2.54136 0.00043 -0.00625 0.00354 -0.00271 2.53865 R10 2.73962 -0.00004 -0.00116 0.00079 -0.00038 2.73925 R11 1.88246 0.00004 -0.00196 0.00117 -0.00079 1.88167 R12 2.65176 0.00007 0.00076 -0.00039 0.00037 2.65213 R13 2.50843 0.00020 0.00190 -0.00146 0.00043 2.50887 R14 2.60828 -0.00002 -0.00027 0.00024 -0.00004 2.60823 R15 2.59593 0.00004 -0.00015 -0.00003 -0.00018 2.59574 R16 2.42315 0.00013 -0.00017 0.00040 0.00023 2.42338 R17 2.59577 -0.00015 -0.00001 -0.00036 -0.00037 2.59540 R18 2.01933 -0.00000 0.00001 0.00002 0.00003 2.01936 R19 2.57575 0.00020 0.00015 0.00037 0.00053 2.57627 R20 2.51652 -0.00005 0.00041 -0.00035 0.00006 2.51657 R21 2.47849 0.00004 0.00083 -0.00063 0.00020 2.47869 R22 2.51128 0.00004 -0.00080 0.00077 -0.00003 2.51125 R23 2.03202 -0.00003 0.00005 -0.00011 -0.00006 2.03196 R24 2.88354 0.00008 -0.00047 0.00025 -0.00022 2.88332 R25 2.05398 -0.00013 -0.00182 -0.00048 -0.00230 2.05168 R26 2.04113 0.00007 0.00232 0.00047 0.00279 2.04392 R27 2.90198 0.00002 -0.00043 0.00024 -0.00019 2.90179 R28 2.05080 0.00006 0.00093 0.00008 0.00101 2.05181 R29 2.05790 -0.00003 -0.00044 -0.00021 -0.00065 2.05725 R30 2.84230 -0.00004 -0.00018 0.00004 -0.00015 2.84215 R31 2.05116 0.00005 -0.00019 0.00019 0.00001 2.05117 R32 2.05546 0.00005 -0.00001 0.00009 0.00008 2.05553 R33 2.50034 0.00003 -0.00008 0.00005 -0.00003 2.50031 R34 2.03618 -0.00003 -0.00003 -0.00004 -0.00007 2.03611 R35 3.36392 -0.00073 -0.00085 -0.00073 -0.00158 3.36235 R36 2.03620 0.00003 0.00003 0.00004 0.00007 2.03627 R37 2.75619 0.00018 -0.00019 0.00031 0.00012 2.75631 R38 3.01076 0.00035 -0.00112 0.00095 -0.00017 3.01059 R39 3.01699 0.00048 0.00022 0.00087 0.00108 3.01808 R40 1.79758 0.00007 -0.00006 0.00017 0.00011 1.79769 R41 1.79702 0.00006 -0.00014 0.00017 0.00003 1.79705 A1 1.95640 -0.00001 -0.00057 0.00028 -0.00030 1.95610 A2 1.95019 -0.00010 0.00009 -0.00044 -0.00035 1.94984 A3 1.91829 0.00005 0.00028 0.00013 0.00041 1.91870 A4 1.84381 0.00005 0.00061 -0.00047 0.00013 1.84394 A5 1.93552 -0.00001 -0.00074 0.00086 0.00012 1.93564 A6 1.85615 0.00002 0.00038 -0.00040 -0.00002 1.85613 A7 1.92541 -0.00009 -0.00037 -0.00014 -0.00051 1.92490 A8 1.92348 0.00005 0.00026 0.00017 0.00043 1.92391 A9 1.92366 0.00003 -0.00003 0.00010 0.00007 1.92374 A10 1.88599 0.00002 0.00028 -0.00007 0.00021 1.88620 A11 1.89841 -0.00000 -0.00032 -0.00002 -0.00034 1.89807 A12 1.90624 -0.00001 0.00018 -0.00005 0.00013 1.90637 A13 1.91377 -0.00003 -0.00007 -0.00019 -0.00026 1.91351 A14 2.15942 0.00056 -0.00054 0.00497 0.00651 2.16593 A15 2.01132 -0.00017 0.00982 -0.00111 0.01085 2.02216 A16 2.06074 -0.00032 0.01105 -0.00182 0.01133 2.07207 A17 2.11930 -0.00022 0.00306 -0.00139 0.00169 2.12100 A18 2.09829 0.00046 -0.00318 0.00148 -0.00169 2.09660 A19 2.06547 -0.00024 0.00023 -0.00017 0.00007 2.06554 A20 2.32091 -0.00014 0.00013 -0.00022 -0.00008 2.32083 A21 2.02885 0.00015 -0.00029 0.00017 -0.00011 2.02874 A22 1.93342 -0.00001 0.00016 0.00004 0.00020 1.93361 A23 1.81870 0.00004 0.00005 -0.00004 0.00001 1.81871 A24 1.98650 -0.00003 -0.00006 -0.00007 -0.00012 1.98638 A25 2.18937 -0.00006 0.00003 -0.00033 -0.00030 2.18907 A26 2.10717 0.00009 0.00002 0.00040 0.00041 2.10758 A27 2.23709 -0.00010 -0.00031 -0.00007 -0.00042 2.23667 A28 2.19930 0.00006 0.00046 -0.00022 0.00020 2.19950 A29 1.84636 0.00004 0.00002 0.00020 0.00020 1.84656 A30 1.83979 -0.00005 -0.00017 -0.00013 -0.00029 1.83950 A31 2.20595 -0.00002 0.00029 -0.00021 0.00008 2.20603 A32 2.23738 0.00007 -0.00012 0.00036 0.00024 2.23762 A33 1.94747 0.00004 -0.00015 0.00031 0.00016 1.94763 A34 2.24781 -0.00007 0.00058 -0.00069 -0.00011 2.24770 A35 2.02693 -0.00000 -0.00050 0.00040 -0.00010 2.02684 A36 2.00843 0.00007 -0.00008 0.00029 0.00021 2.00864 A37 2.07077 0.00015 -0.00066 0.00060 -0.00007 2.07071 A38 1.91668 0.00034 -0.00160 0.00119 -0.00040 1.91627 A39 1.93613 -0.00033 -0.00448 -0.00316 -0.00763 1.92850 A40 1.88536 -0.00003 0.00812 0.00100 0.00911 1.89447 A41 1.93279 0.00001 0.00036 0.00023 0.00061 1.93340 A42 1.92291 -0.00006 -0.00085 0.00040 -0.00045 1.92246 A43 1.86890 0.00006 -0.00137 0.00033 -0.00105 1.86785 A44 1.97613 -0.00002 -0.00021 0.00030 0.00009 1.97623 A45 1.89723 0.00005 0.00231 -0.00024 0.00208 1.89931 A46 1.91754 -0.00004 -0.00159 -0.00015 -0.00174 1.91580 A47 1.90172 -0.00003 -0.00253 -0.00041 -0.00294 1.89878 A48 1.90553 0.00008 0.00101 0.00115 0.00216 1.90769 A49 1.86216 -0.00004 0.00108 -0.00073 0.00035 1.86251 A50 1.97974 -0.00011 -0.00019 -0.00036 -0.00055 1.97919 A51 1.92122 0.00007 -0.00015 0.00051 0.00037 1.92159 A52 1.88973 0.00004 -0.00018 0.00007 -0.00011 1.88962 A53 1.92107 0.00001 -0.00002 0.00007 0.00005 1.92112 A54 1.88328 0.00003 0.00036 -0.00007 0.00029 1.88357 A55 1.86457 -0.00004 0.00020 -0.00023 -0.00003 1.86455 A56 2.18392 -0.00002 -0.00033 0.00002 -0.00031 2.18361 A57 2.02112 0.00006 0.00006 0.00022 0.00028 2.02140 A58 2.07814 -0.00004 0.00027 -0.00024 0.00003 2.07817 A59 2.16614 0.00013 0.00023 0.00029 0.00051 2.16665 A60 2.10998 -0.00007 -0.00032 -0.00001 -0.00033 2.10965 A61 2.00665 -0.00006 0.00006 -0.00026 -0.00020 2.00645 A62 2.06651 0.00006 -0.00177 0.00011 -0.00166 2.06485 A63 1.78759 -0.00012 -0.00007 -0.00021 -0.00028 1.78731 A64 1.82157 0.00014 0.00169 0.00058 0.00227 1.82385 A65 1.96846 0.00005 0.00173 0.00017 0.00191 1.97036 A66 1.95922 -0.00014 -0.00083 -0.00023 -0.00106 1.95817 A67 1.83785 0.00002 -0.00063 -0.00047 -0.00109 1.83676 A68 1.95410 0.00001 0.00103 -0.00023 0.00080 1.95490 A69 1.93701 -0.00007 -0.00088 -0.00038 -0.00126 1.93575 D1 1.09774 -0.00001 -0.00130 0.00152 0.00022 1.09796 D2 -3.10424 -0.00000 -0.00102 0.00145 0.00043 -3.10381 D3 -0.99899 0.00003 -0.00064 0.00157 0.00092 -0.99807 D4 -3.11954 -0.00001 -0.00085 0.00081 -0.00005 -3.11959 D5 -1.03834 -0.00001 -0.00057 0.00074 0.00017 -1.03817 D6 1.06691 0.00003 -0.00020 0.00085 0.00066 1.06757 D7 -1.06316 -0.00002 -0.00014 0.00012 -0.00002 -1.06319 D8 1.01804 -0.00002 0.00014 0.00005 0.00019 1.01823 D9 3.12329 0.00002 0.00051 0.00017 0.00068 3.12397 D10 -0.90428 -0.00007 -0.00867 -0.00017 -0.00884 -0.91311 D11 -3.03219 0.00002 -0.00884 0.00052 -0.00832 -3.04052 D12 1.24696 -0.00002 -0.00927 0.00084 -0.00843 1.23853 D13 -1.62200 0.00004 0.00038 0.00237 0.00274 -1.61925 D14 1.48321 0.00000 0.00379 -0.00179 0.00200 1.48522 D15 0.50991 0.00000 0.00012 0.00214 0.00226 0.51217 D16 -2.66806 -0.00003 0.00353 -0.00201 0.00152 -2.66654 D17 2.56792 0.00002 -0.00025 0.00271 0.00245 2.57037 D18 -0.61006 -0.00002 0.00316 -0.00145 0.00171 -0.60834 D19 2.97650 0.00001 0.05151 0.00026 0.05172 3.02821 D20 -0.18228 0.00005 0.06234 -0.00512 0.05717 -0.12510 D21 0.18240 -0.00014 -0.05737 -0.00589 -0.06323 0.11918 D22 -2.97637 -0.00011 -0.04655 -0.01127 -0.05777 -3.03414 D23 2.82697 -0.00007 0.09162 -0.00444 0.08730 2.91427 D24 -1.31394 -0.00005 0.08804 -0.00545 0.08269 -1.23125 D25 0.72938 -0.00018 0.08864 -0.00623 0.08252 0.81190 D26 -0.67124 0.00013 0.20322 0.00206 0.20518 -0.46606 D27 1.47104 0.00015 0.19964 0.00104 0.20057 1.67160 D28 -2.76883 0.00002 0.20024 0.00026 0.20040 -2.56843 D29 -0.03225 0.00002 0.01449 -0.00426 0.01022 -0.02203 D30 3.11482 0.00005 0.01120 -0.00309 0.00809 3.12291 D31 3.12621 -0.00002 0.00386 0.00101 0.00487 3.13109 D32 -0.00991 0.00001 0.00057 0.00218 0.00275 -0.00716 D33 -3.11556 -0.00002 -0.01117 0.00234 -0.00885 -3.12440 D34 0.00938 0.00002 -0.00066 -0.00289 -0.00355 0.00583 D35 -3.13582 -0.00004 -0.00195 -0.00069 -0.00264 -3.13846 D36 0.00053 -0.00007 0.00121 -0.00181 -0.00060 -0.00008 D37 3.13908 0.00005 0.00107 0.00145 0.00252 -3.14158 D38 0.00787 -0.00003 -0.00019 -0.00026 -0.00045 0.00742 D39 0.00177 0.00008 -0.00150 0.00236 0.00086 0.00264 D40 -3.12944 -0.00000 -0.00276 0.00066 -0.00211 -3.13155 D41 -0.00273 0.00003 -0.00044 0.00054 0.00010 -0.00263 D42 -3.12636 0.00004 0.00017 0.00054 0.00071 -3.12565 D43 3.11492 -0.00001 0.00241 -0.00260 -0.00019 3.11473 D44 0.00391 0.00001 -0.00047 0.00090 0.00043 0.00433 D45 -0.04370 -0.00002 0.00183 -0.00261 -0.00077 -0.04447 D46 3.12847 0.00001 -0.00105 0.00089 -0.00015 3.12832 D47 -3.11509 -0.00002 -0.00161 0.00148 -0.00014 -3.11522 D48 0.01588 0.00006 -0.00032 0.00322 0.00291 0.01878 D49 -0.00321 -0.00005 0.00117 -0.00192 -0.00075 -0.00397 D50 3.12775 0.00003 0.00246 -0.00017 0.00229 3.13004 D51 -0.00452 0.00001 -0.00010 -0.00085 -0.00094 -0.00546 D52 -3.13338 -0.00009 -0.00165 -0.00294 -0.00459 -3.13797 D53 0.00375 0.00003 0.00001 0.00007 0.00008 0.00384 D54 3.14135 -0.00005 -0.00029 0.00078 0.00049 -3.14134 D55 -0.00667 -0.00004 0.00039 0.00185 0.00223 -0.00443 D56 3.13889 0.00004 0.00068 0.00114 0.00183 3.14071 D57 -3.12535 -0.00008 0.00374 0.00040 0.00414 -3.12121 D58 -1.00940 -0.00009 0.00202 -0.00008 0.00193 -1.00747 D59 1.02234 -0.00014 0.00375 -0.00118 0.00256 1.02490 D60 1.01358 0.00010 0.01021 0.00342 0.01363 1.02721 D61 3.12953 0.00008 0.00849 0.00294 0.01143 3.14096 D62 -1.12191 0.00004 0.01022 0.00184 0.01206 -1.10985 D63 -1.05073 0.00006 0.01221 0.00262 0.01483 -1.03590 D64 1.06522 0.00005 0.01049 0.00213 0.01262 1.07785 D65 3.09697 0.00000 0.01222 0.00103 0.01325 3.11022 D66 -1.19357 0.00002 0.00561 -0.00322 0.00239 -1.19118 D67 0.96751 0.00000 0.00534 -0.00300 0.00234 0.96985 D68 2.99989 0.00002 0.00540 -0.00295 0.00245 3.00234 D69 2.97619 -0.00001 0.00460 -0.00283 0.00177 2.97796 D70 -1.14591 -0.00003 0.00432 -0.00261 0.00172 -1.14419 D71 0.88648 -0.00001 0.00438 -0.00256 0.00182 0.88830 D72 0.94859 0.00001 0.00416 -0.00236 0.00180 0.95038 D73 3.10967 -0.00000 0.00389 -0.00214 0.00175 3.11141 D74 -1.14113 0.00002 0.00395 -0.00209 0.00185 -1.13928 D75 2.16948 0.00000 -0.00313 0.00102 -0.00211 2.16737 D76 -0.97592 -0.00001 -0.00320 0.00017 -0.00303 -0.97895 D77 0.00832 -0.00002 -0.00278 0.00055 -0.00223 0.00609 D78 -3.13708 -0.00003 -0.00286 -0.00030 -0.00316 -3.14024 D79 -2.02031 0.00001 -0.00322 0.00082 -0.00239 -2.02271 D80 1.11748 -0.00000 -0.00330 -0.00002 -0.00332 1.11416 D81 3.09888 -0.00001 -0.00153 0.00031 -0.00122 3.09766 D82 -0.01018 -0.00000 -0.00004 -0.00036 -0.00040 -0.01058 D83 -0.03879 0.00001 -0.00145 0.00119 -0.00027 -0.03906 D84 3.13533 0.00001 0.00004 0.00051 0.00055 3.13589 D85 -2.01373 -0.00001 -0.00591 -0.00243 -0.00835 -2.02208 D86 2.09225 -0.00000 -0.00698 -0.00256 -0.00954 2.08271 D87 0.17946 -0.00004 -0.00683 -0.00217 -0.00899 0.17047 D88 1.09706 -0.00001 -0.00734 -0.00179 -0.00912 1.08794 D89 -1.08014 -0.00001 -0.00840 -0.00191 -0.01032 -1.09046 D90 -2.99293 -0.00004 -0.00825 -0.00152 -0.00977 -3.00270 D91 2.58618 -0.00006 0.00741 0.00183 0.00924 2.59543 D92 0.34562 -0.00007 0.00860 0.00174 0.01034 0.35597 D93 -1.79656 0.00006 0.00902 0.00224 0.01125 -1.78531 D94 -2.33877 -0.00002 0.02302 0.00141 0.02443 -2.31434 D95 -0.07948 0.00007 0.02147 0.00183 0.02330 -0.05619 D96 2.06862 0.00006 0.02270 0.00159 0.02429 2.09291 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.432495 0.001800 NO RMS Displacement 0.100327 0.001200 NO Predicted change in Energy=-1.619332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.671328 -4.168565 2.065587 2 6 0 7.715098 -3.378469 2.840815 3 8 0 6.180434 -5.249580 2.798953 4 7 0 2.588204 -0.434254 -0.206698 5 6 0 3.783228 -1.047895 -0.215443 6 6 0 4.151066 -1.952380 0.792656 7 7 0 3.515042 -2.400096 1.932842 8 6 0 4.350683 -3.218582 2.458509 9 7 0 5.515190 -3.357505 1.743715 10 6 0 5.388746 -2.534202 0.664462 11 7 0 6.266809 -2.316567 -0.312829 12 6 0 5.809905 -1.453936 -1.188943 13 7 0 4.644193 -0.815986 -1.199095 14 1 0 7.084609 -4.498424 1.121075 15 1 0 8.580472 -4.001721 3.050496 16 1 0 8.047308 -2.526632 2.260377 17 6 0 2.202290 0.606550 -1.138890 18 1 0 2.031484 -0.579151 0.606051 19 1 0 4.191171 -3.774994 3.356765 20 1 0 6.462488 -1.224267 -2.012103 21 1 0 7.300283 -3.030534 3.780265 22 1 0 6.903088 -5.773160 3.116613 23 6 0 0.697683 0.844982 -1.053255 24 6 0 0.197672 1.917026 -2.032363 25 6 0 0.674258 3.303035 -1.694929 26 6 0 1.342374 4.098577 -2.514285 27 15 0 1.838375 5.758875 -2.110278 28 1 0 2.749479 1.521767 -0.934667 29 1 0 2.473384 0.291748 -2.137519 30 1 0 0.182725 -0.087637 -1.262870 31 1 0 0.427358 1.130586 -0.038114 32 1 0 0.487147 1.660136 -3.046450 33 1 0 -0.889760 1.921539 -2.006812 34 1 0 0.436384 3.652760 -0.703950 35 1 0 1.600136 3.776487 -3.509739 36 8 0 1.269585 6.857892 -2.882346 37 8 0 3.425527 5.678839 -2.222635 38 8 0 1.534594 5.898100 -0.548529 39 1 0 1.069847 6.706965 -0.363952 40 1 0 3.805112 6.504673 -2.503486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521409 0.000000 3 O 1.395492 2.420331 0.000000 4 N 5.981660 6.651374 6.717546 0.000000 5 C 4.825225 5.498353 5.699767 1.343397 0.000000 6 C 3.589365 4.350977 4.360630 2.397072 1.403447 7 N 3.620392 4.407051 3.996752 3.049786 2.552548 8 C 2.538158 3.389839 2.754786 4.238176 3.490545 9 N 1.448473 2.458386 2.266280 4.573484 3.488881 10 C 2.505855 3.295635 3.543459 3.607178 2.358183 11 N 3.041446 3.629138 4.277057 4.133582 2.790553 12 C 4.324722 4.855155 5.517928 3.519079 2.284730 13 N 5.099727 5.684861 6.164511 2.314663 1.327635 14 H 1.082457 2.146933 2.048669 6.204685 4.958987 15 H 2.154696 1.086868 2.716727 7.696974 6.511912 16 H 2.151095 1.083004 3.345106 6.345575 5.147692 17 C 7.283041 7.880956 8.101018 1.449546 2.467652 18 H 6.045022 6.718171 6.620840 0.995737 1.990774 19 H 2.823688 3.583504 2.538253 5.140847 4.512666 20 H 5.033891 5.455312 6.279249 4.346687 3.230717 21 H 2.151934 1.084296 2.672303 6.696285 5.680336 22 H 1.932121 2.543613 0.947244 7.626699 6.569951 23 C 8.399242 9.068927 9.057801 2.434579 3.715575 24 C 9.784469 10.406816 10.511675 3.817881 4.994814 25 C 10.292285 10.713958 11.120260 4.454812 5.548438 26 C 10.849820 11.189053 11.790902 5.236755 6.142362 27 P 11.804632 11.939022 12.811718 6.522324 7.328367 28 H 7.534076 7.932462 8.459464 2.093316 2.861658 29 H 7.428541 8.107396 8.295619 2.065994 2.684159 30 H 8.356708 9.187298 8.894751 2.649900 3.870765 31 H 8.455396 9.040518 9.047285 2.673276 4.004884 32 H 9.917196 10.596731 10.692355 4.106715 5.119784 33 H 10.528240 11.208619 11.158314 4.570165 5.819223 34 H 10.378727 10.723022 11.158679 4.645565 5.791041 35 H 10.951031 11.354104 11.926803 5.442123 6.236420 36 O 13.237961 13.382163 14.247263 7.878658 8.713911 37 O 11.220313 11.228258 12.338404 6.491150 7.028920 38 O 11.599886 11.650794 12.532368 6.428503 7.308498 39 H 12.472225 12.495834 13.382117 7.302544 8.217198 40 H 11.958663 11.896472 13.111846 7.409778 7.891572 6 7 8 9 10 6 C 0.000000 7 N 1.380217 0.000000 8 C 2.101946 1.282396 0.000000 9 N 2.177091 2.225532 1.373428 0.000000 10 C 1.373609 2.266613 2.182785 1.363306 0.000000 11 N 2.414766 3.552778 3.487905 2.424429 1.331713 12 C 2.631906 3.988378 4.306647 3.508692 2.186198 13 N 2.345558 3.686925 4.385964 3.984732 2.641869 14 H 3.898189 4.219449 3.301678 2.037757 2.634885 15 H 5.377478 5.428898 4.342219 3.393913 4.246632 16 H 4.202936 4.545847 3.766044 2.714574 3.100799 17 C 3.751896 4.494305 5.673491 5.915949 4.823888 18 H 2.532432 2.697622 3.972012 4.598885 3.885466 19 H 3.146138 2.091662 1.068599 2.128204 3.197224 20 H 3.706682 5.062865 5.331358 4.422018 3.167468 21 H 4.472783 4.258929 3.237675 2.727820 3.688977 22 H 5.250977 4.925213 3.670659 3.105881 4.335565 23 C 4.812326 5.233051 6.495340 6.977988 6.031211 24 C 6.211470 6.735380 7.986858 8.387815 7.350751 25 C 6.774634 7.331881 8.561462 8.923099 7.865523 26 C 7.445716 8.168854 9.344485 9.546524 8.394719 27 P 8.557980 9.258879 10.381725 10.558438 9.438190 28 H 4.125263 4.918304 6.045528 6.215319 5.096453 29 H 4.054214 4.989881 6.080307 6.134624 4.933196 30 H 4.842540 5.163757 6.404947 6.940229 6.066543 31 H 4.905188 5.087650 6.367171 7.014550 6.208032 32 H 6.419760 7.102604 8.308632 8.567592 7.442380 33 H 6.946524 7.321181 8.591983 9.108136 8.149170 34 H 6.888852 7.284770 8.516937 8.996063 8.042197 35 H 7.605114 8.452144 9.597733 9.686086 8.461815 36 O 9.971433 10.674196 11.813264 11.990827 10.851671 37 O 8.237347 9.085439 10.096193 10.087325 8.924326 38 O 8.383003 8.884787 10.004325 10.332751 9.350377 39 H 9.263688 9.705298 10.828049 11.202540 10.252302 40 H 9.083280 9.952892 10.929809 10.873161 9.707989 11 12 13 14 15 11 N 0.000000 12 C 1.311666 0.000000 13 N 2.381196 1.328898 0.000000 14 H 2.735942 4.028643 4.989907 0.000000 15 H 4.416417 5.669223 6.610766 2.491382 0.000000 16 H 3.136191 4.249054 5.145430 2.472401 1.756258 17 C 5.074180 4.154876 2.826680 7.416552 8.914501 18 H 4.669147 4.273608 3.184477 6.415608 7.783222 19 H 4.461076 5.354537 5.451314 3.727418 4.405811 20 H 2.029517 1.075270 2.033193 4.574270 6.150611 21 H 4.281500 5.422169 6.062431 3.045080 1.764838 22 H 4.910597 6.195850 6.949929 2.374884 2.440488 23 C 6.446610 5.606983 4.284277 8.606540 10.122730 24 C 7.597008 6.600902 5.285380 9.926333 11.451566 25 C 8.047779 7.018524 5.742175 10.482617 11.763790 26 C 8.381559 7.248846 6.065036 10.958902 12.205395 27 P 9.383741 8.285321 7.206362 11.965651 12.936719 28 H 5.243195 4.276175 3.020753 7.698190 8.966099 29 H 4.952058 3.883244 2.611537 7.404565 9.090979 30 H 6.548800 5.791148 4.520980 8.530782 10.219948 31 H 6.786569 6.080788 4.787350 8.794798 10.116984 32 H 7.529366 6.440461 5.179279 9.940958 11.607381 33 H 8.488086 7.546407 6.226643 10.704680 12.261593 34 H 8.353424 7.428882 6.157963 10.675740 11.790382 35 H 8.314046 7.103912 5.974626 10.954362 12.339461 36 O 10.758502 9.621258 8.550422 13.371904 14.372852 37 O 8.697514 7.591459 6.686967 11.320158 12.169331 38 O 9.483151 8.528824 7.427771 11.902855 12.672957 39 H 10.413220 9.473599 8.370675 12.804039 13.518280 40 H 9.416645 8.311840 7.483150 12.039962 12.807619 16 17 18 19 20 16 H 0.000000 17 C 7.452253 0.000000 18 H 6.536025 2.116572 0.000000 19 H 4.198841 6.585171 4.737520 0.000000 20 H 4.739398 4.718441 5.186975 6.363162 0.000000 21 H 1.766925 7.963416 6.621568 3.224927 6.125033 22 H 3.547157 8.994860 7.550707 3.377104 6.869518 23 C 8.738703 1.525787 2.561342 7.279898 6.199529 24 C 9.989520 2.556196 4.068783 8.797149 7.008285 25 C 10.197614 3.148824 4.712530 9.380127 7.355316 26 C 10.566311 3.850379 5.665024 10.226338 7.402731 27 P 11.238465 5.255709 6.898282 11.239166 8.375938 28 H 7.393567 1.085701 2.702441 6.967822 4.742152 29 H 7.638939 1.081597 2.912200 7.048144 4.269308 30 H 8.956207 2.139137 2.674390 7.141797 6.425629 31 H 8.759107 2.153301 2.431331 7.053808 6.772354 32 H 10.141375 2.773184 4.554135 9.179412 6.715234 33 H 10.856626 3.470340 4.649104 9.329218 7.996979 34 H 10.241986 3.547815 4.708451 9.260635 7.861971 35 H 10.704652 4.004000 6.008108 10.530299 7.133927 36 O 12.667061 6.556589 8.249788 12.669666 9.645977 37 O 10.430149 5.329064 7.007657 11.004130 7.544556 38 O 11.012788 5.366082 6.598085 10.764639 8.783752 39 H 11.867240 6.252841 7.413038 11.552396 9.731466 40 H 11.056902 6.262509 7.936973 11.839051 8.187773 21 22 23 24 25 21 H 0.000000 22 H 2.849595 0.000000 23 C 9.054108 9.984721 0.000000 24 C 10.426509 11.428627 1.535559 0.000000 25 C 10.676894 12.013599 2.540535 1.504001 0.000000 26 C 11.222400 12.652262 3.624377 2.510330 1.323106 27 P 11.907336 13.636698 5.154107 4.178251 2.749333 28 H 7.978963 9.321014 2.163786 2.805867 2.838566 29 H 8.328066 9.165767 2.152860 2.798473 3.535617 30 H 9.206166 9.832005 1.085770 2.147327 3.453250 31 H 8.895619 9.977429 1.088650 2.155986 2.743270 32 H 10.724983 11.593168 2.163707 1.085431 2.135589 33 H 11.184368 12.090755 2.142013 1.087741 2.109966 34 H 10.577699 12.052507 2.841462 2.198736 1.077464 35 H 11.487879 12.775977 3.929689 2.758105 2.091637 36 O 13.361911 15.075388 6.310921 5.126756 3.794915 37 O 11.265066 13.105315 5.672279 4.960493 3.673200 38 O 11.476155 13.359352 5.146763 4.453996 2.964586 39 H 12.280544 14.208960 5.914093 5.146631 3.676238 40 H 11.942442 13.853813 6.617506 5.855091 4.550439 26 27 28 29 30 26 C 0.000000 27 P 1.779277 0.000000 28 H 3.333929 4.490573 0.000000 29 H 3.989120 5.503949 1.742420 0.000000 30 H 4.520531 6.135224 3.047315 2.481141 0.000000 31 H 3.972108 5.263638 2.519738 3.049159 1.744689 32 H 2.638296 4.416095 3.097890 2.577553 2.515659 33 H 3.159026 4.709413 3.814889 3.739524 2.395926 34 H 2.072892 2.894660 3.153533 4.183406 3.790422 35 H 1.077550 2.438260 3.610505 3.845641 4.689235 36 O 2.784706 1.458578 5.870074 6.717004 7.214176 37 O 2.630934 1.593136 4.404219 5.471249 6.684994 38 O 2.671970 1.597099 4.558216 5.902321 6.177934 39 H 3.391444 2.130532 5.480251 6.802240 6.910980 40 H 3.443036 2.139832 5.329625 6.364579 7.623605 31 32 33 34 35 31 H 0.000000 32 H 3.055174 0.000000 33 H 2.497234 1.745008 0.000000 34 H 2.608597 3.075781 2.540322 0.000000 35 H 4.519777 2.435636 3.449523 3.040079 0.000000 36 O 6.449886 5.258878 5.458655 3.963900 3.161953 37 O 5.869221 5.046060 5.725870 3.917445 2.933877 38 O 4.920943 5.029621 4.880279 2.504351 3.643392 39 H 5.622718 5.745069 5.425805 3.137681 4.331846 40 H 6.809412 5.896884 6.579789 4.766557 3.649310 36 37 38 39 40 36 O 0.000000 37 O 2.544302 0.000000 38 O 2.537348 2.535021 0.000000 39 H 2.530807 3.171904 0.950959 0.000000 40 H 2.587894 0.951296 3.056965 3.478535 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.061585 -0.695090 0.146476 2 6 0 -6.129526 -1.965949 0.980135 3 8 0 -7.020887 0.240179 0.536874 4 7 0 -0.411652 1.252351 -0.110388 5 6 0 -1.420480 0.455661 -0.500601 6 6 0 -2.695417 0.549034 0.078605 7 7 0 -3.217359 1.340262 1.081867 8 6 0 -4.440889 0.967049 1.172575 9 7 0 -4.784080 -0.027646 0.289905 10 6 0 -3.651992 -0.302366 -0.418267 11 7 0 -3.482540 -1.204595 -1.383009 12 6 0 -2.253250 -1.196996 -1.840456 13 7 0 -1.229657 -0.437743 -1.463944 14 1 0 -6.162841 -0.936824 -0.903774 15 1 0 -7.087705 -2.458951 0.838277 16 1 0 -5.349684 -2.654101 0.678156 17 6 0 0.956164 1.115957 -0.570454 18 1 0 -0.595637 1.831283 0.678586 19 1 0 -5.164825 1.375337 1.844230 20 1 0 -2.035449 -1.899695 -2.624664 21 1 0 -6.010771 -1.730991 2.031986 22 1 0 -7.875902 -0.167313 0.549962 23 6 0 1.755751 2.358368 -0.189532 24 6 0 3.214705 2.309275 -0.665962 25 6 0 4.040427 1.272154 0.044378 26 6 0 4.719817 0.303657 -0.548118 27 15 0 5.740542 -0.871664 0.313608 28 1 0 1.410395 0.222636 -0.152846 29 1 0 0.947081 0.993733 -1.645085 30 1 0 1.275496 3.230479 -0.622748 31 1 0 1.734229 2.493231 0.890517 32 1 0 3.251607 2.144504 -1.738179 33 1 0 3.666683 3.281213 -0.480937 34 1 0 4.067312 1.348939 1.118766 35 1 0 4.709133 0.196674 -1.620291 36 8 0 7.174898 -0.867109 0.048934 37 8 0 5.047444 -2.259024 -0.050984 38 8 0 5.411203 -0.630878 1.857720 39 1 0 6.210229 -0.571371 2.369911 40 1 0 5.675917 -2.972090 -0.090020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6502394 0.0731111 0.0704644 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1871.7544519857 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.47D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999568 0.029373 0.001170 -0.000487 Ang= 3.37 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40031661 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050283 0.000039782 0.000046205 2 6 -0.000022467 0.000011922 -0.000024091 3 8 -0.000027787 0.000032809 0.000019068 4 7 0.000248892 -0.000759209 -0.000082294 5 6 -0.001026636 0.000389906 -0.000147820 6 6 0.000208122 -0.000189129 0.000238663 7 7 -0.000066650 0.000097818 -0.000058394 8 6 0.000145757 -0.000108030 -0.000003677 9 7 -0.000148040 -0.000046986 -0.000000673 10 6 -0.000168954 0.000104653 0.000023185 11 7 0.000071203 0.000007021 -0.000086647 12 6 -0.000030752 -0.000045392 -0.000024281 13 7 0.000005285 0.000265049 -0.000059265 14 1 0.000009760 -0.000008896 -0.000002315 15 1 0.000020271 -0.000011460 0.000015956 16 1 0.000003160 -0.000002208 -0.000000721 17 6 0.000309691 -0.000082213 0.000168769 18 1 0.000281228 0.000206063 -0.000066602 19 1 -0.000027512 0.000013264 -0.000007214 20 1 0.000004568 0.000006743 0.000017848 21 1 -0.000004309 -0.000007912 0.000009609 22 1 0.000031820 -0.000025106 -0.000012808 23 6 0.000094600 -0.000226916 -0.000113490 24 6 0.000060521 0.000023910 0.000054429 25 6 0.000008082 -0.000002326 0.000009652 26 6 0.000028192 0.000219761 0.000096207 27 15 -0.000126160 -0.000231168 -0.000184756 28 1 -0.000032737 0.000290944 -0.000163371 29 1 0.000073795 -0.000052449 0.000146726 30 1 0.000014327 -0.000012727 0.000024506 31 1 -0.000076631 0.000099353 0.000061316 32 1 -0.000004175 -0.000019425 0.000014421 33 1 0.000006371 -0.000011554 -0.000006895 34 1 0.000030505 0.000012732 -0.000004983 35 1 0.000008678 0.000003662 -0.000012731 36 8 -0.000020724 0.000039368 0.000000673 37 8 0.000096166 -0.000051028 0.000018454 38 8 -0.000036193 -0.000023592 0.000127775 39 1 0.000000521 0.000038136 -0.000010714 40 1 0.000007927 0.000014829 -0.000019722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026636 RMS 0.000156168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104343 RMS 0.000105462 Search for a local minimum. Step number 41 out of a maximum of 216 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 29 30 31 33 32 35 36 37 38 39 40 41 DE= 7.76D-06 DEPred=-1.62D-06 R=-4.79D+00 Trust test=-4.79D+00 RLast= 4.02D-01 DXMaxT set to 1.70D-01 ITU= -1 1 0 0 -1 0 -1 0 -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 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00024 0.00071 0.00097 0.00192 0.00221 Eigenvalues --- 0.00253 0.00282 0.00302 0.00416 0.01321 Eigenvalues --- 0.01483 0.01546 0.01714 0.01909 0.02061 Eigenvalues --- 0.02227 0.02244 0.02439 0.02737 0.03074 Eigenvalues --- 0.03108 0.03281 0.03301 0.03482 0.04009 Eigenvalues --- 0.04731 0.04876 0.05147 0.05384 0.05460 Eigenvalues --- 0.05609 0.05636 0.05724 0.06457 0.07695 Eigenvalues --- 0.08379 0.08591 0.09399 0.09648 0.09953 Eigenvalues --- 0.11685 0.12289 0.12938 0.13066 0.14610 Eigenvalues --- 0.15061 0.15397 0.15907 0.15927 0.15978 Eigenvalues --- 0.16001 0.16035 0.16089 0.16129 0.16342 Eigenvalues --- 0.16629 0.18801 0.19174 0.19457 0.20210 Eigenvalues --- 0.21070 0.21767 0.22015 0.22108 0.22455 Eigenvalues --- 0.22717 0.23288 0.24397 0.24584 0.25005 Eigenvalues --- 0.25839 0.26584 0.27695 0.28131 0.28741 Eigenvalues --- 0.28977 0.32435 0.32722 0.33671 0.33689 Eigenvalues --- 0.33755 0.33773 0.33802 0.33821 0.33859 Eigenvalues --- 0.33931 0.34154 0.34827 0.35800 0.38248 Eigenvalues --- 0.38467 0.38494 0.38506 0.40181 0.40737 Eigenvalues --- 0.41298 0.41476 0.43247 0.44220 0.45859 Eigenvalues --- 0.48610 0.49667 0.49700 0.50474 0.51904 Eigenvalues --- 0.53988 0.57089 0.59723 0.60997 0.62474 Eigenvalues --- 0.67372 0.67996 0.69222 0.76922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 RFO step: Lambda=-3.24662361D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 22 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20851 0.45420 0.12789 0.20939 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05192202 RMS(Int)= 0.00066351 Iteration 2 RMS(Cart)= 0.00120025 RMS(Int)= 0.00008806 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00008806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87505 -0.00001 0.00007 -0.00009 -0.00002 2.87503 R2 2.63710 -0.00000 -0.00012 0.00021 0.00009 2.63719 R3 2.73722 0.00004 0.00006 -0.00015 -0.00009 2.73713 R4 2.04555 0.00001 -0.00010 0.00014 0.00004 2.04558 R5 2.05388 0.00003 -0.00000 -0.00003 -0.00003 2.05385 R6 2.04658 -0.00000 0.00002 -0.00010 -0.00008 2.04650 R7 2.04902 0.00001 -0.00002 0.00004 0.00002 2.04904 R8 1.79003 0.00003 -0.00010 0.00011 0.00001 1.79005 R9 2.53865 -0.00110 0.00156 -0.00245 -0.00089 2.53776 R10 2.73925 -0.00023 0.00027 -0.00085 -0.00058 2.73866 R11 1.88167 -0.00024 0.00039 -0.00062 -0.00022 1.88145 R12 2.65213 0.00017 -0.00003 0.00002 -0.00001 2.65212 R13 2.50887 0.00006 -0.00063 0.00207 0.00145 2.51031 R14 2.60823 -0.00004 0.00001 -0.00011 -0.00010 2.60813 R15 2.59574 -0.00014 -0.00011 0.00056 0.00045 2.59619 R16 2.42338 0.00008 -0.00005 -0.00024 -0.00029 2.42309 R17 2.59540 -0.00007 0.00011 0.00008 0.00019 2.59559 R18 2.01936 -0.00001 -0.00002 0.00005 0.00003 2.01939 R19 2.57627 0.00005 -0.00029 0.00022 -0.00006 2.57621 R20 2.51657 0.00012 0.00012 -0.00034 -0.00022 2.51635 R21 2.47869 0.00002 -0.00033 0.00100 0.00067 2.47936 R22 2.51125 0.00000 0.00017 -0.00085 -0.00067 2.51058 R23 2.03196 -0.00001 0.00001 0.00005 0.00005 2.03202 R24 2.88332 -0.00011 0.00005 -0.00005 -0.00000 2.88332 R25 2.05168 0.00020 0.00122 0.00007 0.00128 2.05296 R26 2.04392 -0.00010 -0.00135 -0.00037 -0.00172 2.04220 R27 2.90179 -0.00006 0.00010 -0.00009 0.00001 2.90180 R28 2.05181 -0.00000 -0.00052 0.00013 -0.00040 2.05141 R29 2.05725 0.00010 0.00038 0.00002 0.00040 2.05765 R30 2.84215 0.00002 0.00012 -0.00025 -0.00013 2.84202 R31 2.05117 -0.00001 -0.00000 -0.00006 -0.00006 2.05110 R32 2.05553 -0.00001 -0.00008 0.00013 0.00005 2.05558 R33 2.50031 -0.00002 -0.00003 0.00016 0.00013 2.50043 R34 2.03611 -0.00001 0.00002 0.00001 0.00004 2.03615 R35 3.36235 -0.00024 0.00160 -0.00352 -0.00193 3.36042 R36 2.03627 0.00001 -0.00007 0.00014 0.00007 2.03635 R37 2.75631 0.00004 -0.00005 -0.00011 -0.00016 2.75615 R38 3.01059 0.00011 0.00026 -0.00087 -0.00061 3.00998 R39 3.01808 0.00012 -0.00088 0.00159 0.00071 3.01879 R40 1.79769 0.00002 -0.00008 0.00009 0.00001 1.79770 R41 1.79705 0.00003 -0.00003 -0.00000 -0.00003 1.79702 A1 1.95610 -0.00001 0.00023 -0.00071 -0.00048 1.95563 A2 1.94984 0.00000 0.00026 -0.00012 0.00014 1.94998 A3 1.91870 0.00000 -0.00028 0.00052 0.00023 1.91893 A4 1.84394 0.00001 -0.00018 0.00072 0.00054 1.84448 A5 1.93564 0.00000 0.00007 -0.00069 -0.00062 1.93502 A6 1.85613 -0.00000 -0.00010 0.00032 0.00022 1.85636 A7 1.92490 0.00001 0.00040 -0.00064 -0.00024 1.92466 A8 1.92391 0.00000 -0.00025 0.00042 0.00017 1.92408 A9 1.92374 -0.00001 -0.00010 0.00024 0.00014 1.92388 A10 1.88620 -0.00000 -0.00019 0.00039 0.00020 1.88640 A11 1.89807 -0.00001 0.00020 -0.00047 -0.00028 1.89779 A12 1.90637 0.00001 -0.00006 0.00006 -0.00000 1.90637 A13 1.91351 -0.00002 0.00012 -0.00006 0.00006 1.91357 A14 2.16593 -0.00041 -0.00368 -0.00001 -0.00298 2.16295 A15 2.02216 0.00017 -0.00574 0.00174 -0.00326 2.01890 A16 2.07207 0.00022 -0.00591 0.00130 -0.00387 2.06820 A17 2.12100 0.00017 -0.00091 0.00054 -0.00036 2.12063 A18 2.09660 -0.00025 0.00068 0.00050 0.00118 2.09778 A19 2.06554 0.00008 0.00017 -0.00094 -0.00077 2.06476 A20 2.32083 -0.00001 0.00010 -0.00047 -0.00037 2.32046 A21 2.02874 -0.00006 -0.00011 0.00068 0.00057 2.02931 A22 1.93361 0.00007 0.00001 -0.00021 -0.00020 1.93341 A23 1.81871 -0.00004 -0.00013 0.00033 0.00021 1.81891 A24 1.98638 -0.00002 0.00010 -0.00006 0.00004 1.98642 A25 2.18907 -0.00002 0.00002 0.00008 0.00011 2.18918 A26 2.10758 0.00004 -0.00011 -0.00004 -0.00016 2.10743 A27 2.23667 -0.00001 0.00027 -0.00081 -0.00054 2.23613 A28 2.19950 0.00000 -0.00024 0.00097 0.00073 2.20023 A29 1.84656 0.00001 -0.00012 0.00005 -0.00007 1.84649 A30 1.83950 -0.00002 0.00015 -0.00011 0.00003 1.83954 A31 2.20603 0.00001 -0.00003 -0.00003 -0.00006 2.20597 A32 2.23762 0.00001 -0.00013 0.00015 0.00003 2.23765 A33 1.94763 0.00004 -0.00002 -0.00024 -0.00026 1.94736 A34 2.24770 0.00001 -0.00000 0.00043 0.00042 2.24812 A35 2.02684 -0.00001 0.00022 -0.00078 -0.00056 2.02628 A36 2.00864 -0.00000 -0.00022 0.00035 0.00013 2.00877 A37 2.07071 -0.00008 -0.00001 0.00009 0.00007 2.07078 A38 1.91627 -0.00021 -0.00015 0.00073 0.00057 1.91685 A39 1.92850 0.00030 0.00417 0.00025 0.00442 1.93293 A40 1.89447 -0.00010 -0.00429 -0.00156 -0.00584 1.88863 A41 1.93340 -0.00007 -0.00028 -0.00030 -0.00058 1.93282 A42 1.92246 0.00013 0.00008 0.00070 0.00078 1.92325 A43 1.86785 -0.00006 0.00038 0.00014 0.00052 1.86837 A44 1.97623 -0.00007 -0.00008 -0.00013 -0.00021 1.97601 A45 1.89931 0.00000 -0.00112 0.00065 -0.00047 1.89884 A46 1.91580 0.00007 0.00100 -0.00027 0.00073 1.91653 A47 1.89878 0.00006 0.00148 0.00021 0.00170 1.90048 A48 1.90769 -0.00006 -0.00111 -0.00043 -0.00154 1.90615 A49 1.86251 -0.00001 -0.00018 -0.00001 -0.00018 1.86233 A50 1.97919 0.00002 0.00028 -0.00005 0.00022 1.97941 A51 1.92159 -0.00002 -0.00013 -0.00022 -0.00035 1.92124 A52 1.88962 -0.00001 0.00007 -0.00010 -0.00003 1.88959 A53 1.92112 0.00000 0.00006 -0.00029 -0.00023 1.92089 A54 1.88357 0.00001 -0.00026 0.00055 0.00028 1.88385 A55 1.86455 0.00000 -0.00002 0.00014 0.00012 1.86467 A56 2.18361 -0.00003 0.00013 0.00007 0.00020 2.18381 A57 2.02140 0.00004 -0.00011 0.00003 -0.00008 2.02132 A58 2.07817 -0.00001 -0.00002 -0.00010 -0.00011 2.07805 A59 2.16665 0.00005 -0.00045 0.00085 0.00040 2.16705 A60 2.10965 -0.00001 0.00046 -0.00111 -0.00064 2.10901 A61 2.00645 -0.00003 0.00002 0.00020 0.00022 2.00666 A62 2.06485 0.00003 0.00126 -0.00210 -0.00084 2.06401 A63 1.78731 -0.00006 0.00003 -0.00035 -0.00031 1.78700 A64 1.82385 0.00002 -0.00166 0.00326 0.00160 1.82545 A65 1.97036 0.00003 -0.00148 0.00318 0.00170 1.97206 A66 1.95817 -0.00003 0.00053 -0.00104 -0.00050 1.95766 A67 1.83676 0.00002 0.00133 -0.00311 -0.00178 1.83498 A68 1.95490 0.00000 -0.00084 0.00209 0.00125 1.95616 A69 1.93575 -0.00003 0.00063 -0.00094 -0.00031 1.93544 D1 1.09796 -0.00001 0.00011 -0.00146 -0.00135 1.09661 D2 -3.10381 -0.00000 -0.00003 -0.00112 -0.00115 -3.10495 D3 -0.99807 -0.00000 -0.00033 -0.00062 -0.00095 -0.99902 D4 -3.11959 -0.00001 0.00020 -0.00110 -0.00090 -3.12049 D5 -1.03817 -0.00000 0.00007 -0.00076 -0.00069 -1.03886 D6 1.06757 0.00000 -0.00023 -0.00026 -0.00049 1.06707 D7 -1.06319 -0.00000 0.00006 -0.00045 -0.00039 -1.06357 D8 1.01823 0.00000 -0.00007 -0.00011 -0.00018 1.01805 D9 3.12397 0.00001 -0.00038 0.00039 0.00002 3.12399 D10 -0.91311 -0.00001 0.00577 -0.00898 -0.00321 -0.91632 D11 -3.04052 -0.00001 0.00544 -0.00888 -0.00345 -3.04396 D12 1.23853 -0.00002 0.00562 -0.00932 -0.00370 1.23482 D13 -1.61925 0.00002 -0.00012 0.00450 0.00438 -1.61487 D14 1.48522 -0.00000 -0.00335 0.01318 0.00983 1.49505 D15 0.51217 0.00001 0.00019 0.00403 0.00422 0.51640 D16 -2.66654 -0.00001 -0.00304 0.01271 0.00968 -2.65686 D17 2.57037 0.00001 0.00014 0.00374 0.00388 2.57425 D18 -0.60834 -0.00001 -0.00309 0.01242 0.00933 -0.59901 D19 3.02821 -0.00001 -0.02700 0.00612 -0.02091 3.00730 D20 -0.12510 0.00006 -0.03158 0.01675 -0.01486 -0.13997 D21 0.11918 0.00008 0.03432 -0.00914 0.02521 0.14439 D22 -3.03414 0.00014 0.02974 0.00149 0.03126 -3.00288 D23 2.91427 0.00001 -0.03636 -0.02241 -0.05874 2.85553 D24 -1.23125 -0.00001 -0.03403 -0.02214 -0.05613 -1.28738 D25 0.81190 0.00003 -0.03375 -0.02274 -0.05646 0.75545 D26 -0.46606 -0.00008 -0.09925 -0.00670 -0.10599 -0.57206 D27 1.67160 -0.00011 -0.09692 -0.00642 -0.10338 1.56822 D28 -2.56843 -0.00006 -0.09664 -0.00703 -0.10371 -2.67214 D29 -0.02203 0.00004 -0.00667 0.00902 0.00235 -0.01968 D30 3.12291 0.00003 -0.00553 0.00788 0.00234 3.12525 D31 3.13109 -0.00002 -0.00217 -0.00143 -0.00360 3.12748 D32 -0.00716 -0.00003 -0.00103 -0.00258 -0.00361 -0.01077 D33 -3.12440 -0.00002 0.00548 -0.00552 -0.00005 -3.12445 D34 0.00583 0.00004 0.00102 0.00479 0.00581 0.01164 D35 -3.13846 -0.00001 0.00126 -0.00031 0.00095 -3.13751 D36 -0.00008 -0.00000 0.00016 0.00079 0.00096 0.00088 D37 -3.14158 -0.00000 -0.00124 0.00032 -0.00093 3.14068 D38 0.00742 0.00001 0.00054 -0.00109 -0.00055 0.00687 D39 0.00264 -0.00001 -0.00035 -0.00058 -0.00093 0.00171 D40 -3.13155 -0.00000 0.00144 -0.00199 -0.00055 -3.13210 D41 -0.00263 0.00001 0.00009 -0.00071 -0.00062 -0.00325 D42 -3.12565 -0.00001 -0.00058 0.00083 0.00025 -3.12540 D43 3.11473 -0.00004 -0.00303 0.00770 0.00466 3.11939 D44 0.00433 -0.00002 -0.00031 0.00038 0.00007 0.00440 D45 -0.04447 -0.00002 -0.00239 0.00623 0.00384 -0.04063 D46 3.12832 -0.00000 0.00033 -0.00108 -0.00076 3.12756 D47 -3.11522 0.00003 0.00301 -0.00693 -0.00392 -3.11914 D48 0.01878 0.00003 0.00118 -0.00549 -0.00431 0.01448 D49 -0.00397 0.00002 0.00038 0.00014 0.00052 -0.00344 D50 3.13004 0.00001 -0.00145 0.00158 0.00014 3.13018 D51 -0.00546 0.00000 -0.00003 0.00221 0.00219 -0.00328 D52 -3.13797 0.00001 0.00216 0.00049 0.00265 -3.13532 D53 0.00384 0.00001 -0.00001 0.00031 0.00031 0.00415 D54 -3.14134 -0.00003 -0.00022 -0.00135 -0.00158 3.14027 D55 -0.00443 -0.00003 -0.00052 -0.00389 -0.00442 -0.00885 D56 3.14071 0.00000 -0.00031 -0.00224 -0.00254 3.13817 D57 -3.12121 0.00009 -0.00142 -0.00157 -0.00299 -3.12420 D58 -1.00747 0.00012 -0.00037 -0.00093 -0.00130 -1.00878 D59 1.02490 0.00016 -0.00066 -0.00072 -0.00138 1.02352 D60 1.02721 -0.00010 -0.00639 -0.00218 -0.00857 1.01865 D61 3.14096 -0.00007 -0.00534 -0.00154 -0.00688 3.13407 D62 -1.10985 -0.00004 -0.00563 -0.00133 -0.00696 -1.11682 D63 -1.03590 -0.00007 -0.00674 -0.00261 -0.00935 -1.04524 D64 1.07785 -0.00005 -0.00569 -0.00197 -0.00766 1.07018 D65 3.11022 -0.00001 -0.00598 -0.00176 -0.00774 3.10248 D66 -1.19118 0.00000 -0.00321 0.00727 0.00406 -1.18712 D67 0.96985 0.00001 -0.00303 0.00668 0.00365 0.97350 D68 3.00234 -0.00001 -0.00310 0.00668 0.00358 3.00592 D69 2.97796 0.00000 -0.00278 0.00638 0.00360 2.98156 D70 -1.14419 0.00001 -0.00261 0.00580 0.00319 -1.14101 D71 0.88830 -0.00001 -0.00267 0.00580 0.00312 0.89142 D72 0.95038 0.00001 -0.00279 0.00651 0.00372 0.95411 D73 3.11141 0.00002 -0.00262 0.00593 0.00331 3.11472 D74 -1.13928 -0.00000 -0.00268 0.00592 0.00324 -1.13603 D75 2.16737 0.00000 0.00126 -0.00604 -0.00478 2.16259 D76 -0.97895 0.00001 0.00181 -0.00561 -0.00380 -0.98275 D77 0.00609 0.00001 0.00119 -0.00550 -0.00430 0.00178 D78 -3.14024 0.00001 0.00174 -0.00506 -0.00333 3.13962 D79 -2.02271 0.00000 0.00134 -0.00582 -0.00448 -2.02719 D80 1.11416 0.00001 0.00189 -0.00539 -0.00350 1.11066 D81 3.09766 0.00001 0.00105 -0.00081 0.00024 3.09791 D82 -0.01058 -0.00000 -0.00012 0.00147 0.00135 -0.00922 D83 -0.03906 0.00000 0.00049 -0.00125 -0.00076 -0.03982 D84 3.13589 -0.00001 -0.00068 0.00102 0.00034 3.13623 D85 -2.02208 -0.00001 0.00796 -0.01532 -0.00735 -2.02943 D86 2.08271 -0.00002 0.00906 -0.01784 -0.00878 2.07394 D87 0.17047 -0.00002 0.00815 -0.01541 -0.00726 0.16320 D88 1.08794 0.00000 0.00908 -0.01750 -0.00842 1.07952 D89 -1.09046 -0.00000 0.01018 -0.02002 -0.00984 -1.10030 D90 -3.00270 -0.00001 0.00927 -0.01759 -0.00833 -3.01103 D91 2.59543 -0.00001 -0.00937 0.02386 0.01449 2.60992 D92 0.35597 -0.00002 -0.01005 0.02477 0.01472 0.37069 D93 -1.78531 -0.00000 -0.01073 0.02627 0.01554 -1.76977 D94 -2.31434 -0.00004 -0.01874 0.03898 0.02024 -2.29410 D95 -0.05619 -0.00001 -0.01801 0.03803 0.02001 -0.03617 D96 2.09291 0.00002 -0.01864 0.03927 0.02063 2.11354 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.210436 0.001800 NO RMS Displacement 0.051853 0.001200 NO Predicted change in Energy=-1.634182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.660498 -4.173274 2.075372 2 6 0 7.737786 -3.389352 2.809928 3 8 0 6.164339 -5.227673 2.843225 4 7 0 2.595917 -0.417687 -0.194616 5 6 0 3.776820 -1.056701 -0.218543 6 6 0 4.153476 -1.940161 0.804820 7 7 0 3.538696 -2.343086 1.972958 8 6 0 4.371866 -3.162393 2.500892 9 7 0 5.514709 -3.344800 1.761153 10 6 0 5.376022 -2.550423 0.661953 11 7 0 6.232279 -2.378367 -0.343219 12 6 0 5.770286 -1.529564 -1.230630 13 7 0 4.618939 -0.866675 -1.228183 14 1 0 7.045401 -4.532743 1.129653 15 1 0 8.593831 -4.026869 3.014878 16 1 0 8.075349 -2.557939 2.203620 17 6 0 2.219377 0.621496 -1.131956 18 1 0 2.071788 -0.511255 0.646686 19 1 0 4.224910 -3.690160 3.418392 20 1 0 6.406481 -1.335451 -2.075522 21 1 0 7.351549 -3.011954 3.750197 22 1 0 6.882919 -5.761106 3.153672 23 6 0 0.709773 0.838194 -1.085445 24 6 0 0.221529 1.910533 -2.070162 25 6 0 0.673717 3.299787 -1.713349 26 6 0 1.356800 4.106073 -2.509644 27 15 0 1.823844 5.768520 -2.084980 28 1 0 2.747613 1.545608 -0.914688 29 1 0 2.521107 0.309192 -2.121556 30 1 0 0.214497 -0.100387 -1.313938 31 1 0 0.407503 1.114016 -0.076401 32 1 0 0.539037 1.663070 -3.078150 33 1 0 -0.866206 1.902271 -2.071484 34 1 0 0.404597 3.642160 -0.727789 35 1 0 1.645134 3.791156 -3.499033 36 8 0 1.272876 6.863752 -2.874981 37 8 0 3.414304 5.701039 -2.139192 38 8 0 1.464683 5.903755 -0.534288 39 1 0 0.971836 6.699941 -0.368523 40 1 0 3.799116 6.533455 -2.392128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521399 0.000000 3 O 1.395539 2.419973 0.000000 4 N 5.981479 6.655591 6.715510 0.000000 5 C 4.826041 5.504738 5.698392 1.342923 0.000000 6 C 3.589744 4.355214 4.359633 2.396411 1.403439 7 N 3.620183 4.407670 3.996525 3.048667 2.552286 8 C 2.537870 3.387688 2.755999 4.237118 3.490465 9 N 1.448425 2.458451 2.266739 4.573005 3.489248 10 C 2.506247 3.300836 3.542182 3.607112 2.358798 11 N 3.042145 3.637440 4.275112 4.133942 2.791348 12 C 4.325660 4.863741 5.516120 3.519405 2.285131 13 N 5.100494 5.691875 6.163029 2.315700 1.328400 14 H 1.082476 2.147106 2.048298 6.203650 4.958238 15 H 2.154502 1.086851 2.715478 7.700780 6.517706 16 H 2.151175 1.082960 3.344926 6.352668 5.157319 17 C 7.280133 7.878971 8.097998 1.449238 2.465015 18 H 6.042167 6.713165 6.619543 0.995618 1.988282 19 H 2.822975 3.577850 2.540895 5.139701 4.512559 20 H 5.034649 5.464293 6.277109 4.347470 3.231283 21 H 2.152035 1.084304 2.672354 6.701329 5.687935 22 H 1.932204 2.544441 0.947252 7.625061 6.568951 23 C 8.397423 9.079595 9.054363 2.434821 3.707955 24 C 9.780515 10.411444 10.507728 3.817853 4.987290 25 C 10.297699 10.728732 11.118762 4.452080 5.553619 26 C 10.848925 11.189112 11.784925 5.230600 6.144907 27 P 11.812748 11.949956 12.807942 6.514502 7.340392 28 H 7.546969 7.945339 8.466006 2.096675 2.883730 29 H 7.405489 8.075425 8.281248 2.060837 2.657807 30 H 8.344265 9.188223 8.886602 2.650419 3.847671 31 H 8.466730 9.074374 9.048889 2.673807 4.010551 32 H 9.904241 10.583875 10.685927 4.107928 5.104679 33 H 10.524254 11.218651 11.154327 4.570682 5.809182 34 H 10.395913 10.757939 11.162468 4.644192 5.806076 35 H 10.938922 11.335037 11.915818 5.434843 6.229560 36 O 13.241918 13.388031 14.241728 7.871095 8.721236 37 O 11.216166 11.217018 12.321685 6.472244 7.034726 38 O 11.634145 11.700318 12.546037 6.430840 7.341228 39 H 12.512406 12.556849 13.399454 7.302637 8.249601 40 H 11.949063 11.875883 13.089207 7.388852 7.895280 6 7 8 9 10 6 C 0.000000 7 N 1.380163 0.000000 8 C 2.101953 1.282245 0.000000 9 N 2.177279 2.225516 1.373527 0.000000 10 C 1.373845 2.266603 2.182781 1.363272 0.000000 11 N 2.414838 3.552648 3.487807 2.424310 1.331597 12 C 2.631676 3.988081 4.306502 3.508728 2.186200 13 N 2.345661 3.687007 4.386042 3.984926 2.642120 14 H 3.897465 4.219329 3.302415 2.037895 2.633469 15 H 5.381028 5.429099 4.340102 3.393822 4.250934 16 H 4.209439 4.547591 3.764242 2.715106 3.108561 17 C 3.748857 4.491085 5.669975 5.912766 4.821161 18 H 2.529862 2.695630 3.969505 4.596164 3.882834 19 H 3.146166 2.091597 1.068616 2.128214 3.197188 20 H 3.706491 5.062579 5.331129 4.421857 3.167298 21 H 4.477908 4.259556 3.234487 2.727831 3.694992 22 H 5.250390 4.925523 3.672168 3.106387 4.334500 23 C 4.811595 5.241868 6.502110 6.977677 6.025779 24 C 6.209152 6.741193 7.990896 8.385419 7.343935 25 C 6.775467 7.323864 8.555461 8.925128 7.872655 26 C 7.440700 8.151444 9.328810 9.541668 8.397745 27 P 8.555810 9.230695 10.357792 10.557833 9.453488 28 H 4.133249 4.907775 6.039012 6.223588 5.115839 29 H 4.035826 4.983484 6.069946 6.114634 4.906716 30 H 4.836265 5.184948 6.419699 6.933589 6.045508 31 H 4.912928 5.094683 6.375444 7.024329 6.217674 32 H 6.412869 7.110621 8.312724 8.558910 7.425518 33 H 6.945114 7.333738 8.602025 9.106972 8.140244 34 H 6.896759 7.275973 8.512670 9.006980 8.061919 35 H 7.593610 8.435472 9.580501 9.672902 8.452749 36 O 9.967329 10.649052 11.790985 11.987552 10.861510 37 O 8.222014 9.035109 10.050260 10.072319 8.932043 38 O 8.399395 8.865563 9.992951 10.354107 9.391629 39 H 9.281752 9.687499 10.819398 11.228091 10.296988 40 H 9.063566 9.895190 10.875622 10.852324 9.712409 11 12 13 14 15 11 N 0.000000 12 C 1.312023 0.000000 13 N 2.381437 1.328543 0.000000 14 H 2.733469 4.026902 4.988703 0.000000 15 H 4.423946 5.677436 6.617413 2.491509 0.000000 16 H 3.148895 4.262035 5.156007 2.472660 1.756336 17 C 5.071950 4.152800 2.825210 7.414281 8.912755 18 H 4.666444 4.270849 3.182677 6.414238 7.778490 19 H 4.460947 5.354416 5.451420 3.728732 4.400416 20 H 2.029506 1.075298 2.032988 4.572094 6.159578 21 H 4.290717 5.431990 6.070720 3.045288 1.764656 22 H 4.908615 6.194030 6.948505 2.373169 2.440094 23 C 6.433913 5.588931 4.267146 8.596151 10.131133 24 C 7.583278 6.582384 5.268684 9.915636 11.454510 25 C 8.063269 7.037803 5.758435 10.489497 11.779823 26 C 8.397122 7.271529 6.083742 10.965118 12.208182 27 P 9.425487 8.340644 7.250688 11.988100 12.953414 28 H 5.278926 4.323546 3.069080 7.719888 8.981773 29 H 4.915105 3.838220 2.565478 7.381323 9.058827 30 H 6.507318 5.737271 4.471427 8.501657 10.216122 31 H 6.796760 6.089351 4.794365 8.797849 10.148924 32 H 7.498404 6.400953 5.144666 9.921012 11.592243 33 H 8.467541 7.518480 6.202019 10.688788 12.268580 34 H 8.387879 7.469283 6.191984 10.694831 11.827304 35 H 8.310480 7.104406 5.974585 10.948740 12.322213 36 O 10.789914 9.663246 8.582982 13.388025 14.383756 37 O 8.743187 7.658835 6.739136 11.340217 12.166517 38 O 9.558244 8.618430 7.501303 11.951301 12.729439 39 H 10.492310 9.565202 8.443580 12.857135 13.587003 40 H 9.462499 8.381340 7.535835 12.058278 12.796306 16 17 18 19 20 16 H 0.000000 17 C 7.451664 0.000000 18 H 6.531133 2.113877 0.000000 19 H 4.193265 6.581657 4.735370 0.000000 20 H 4.752963 4.717182 5.184523 6.362939 0.000000 21 H 1.766894 7.960941 6.615221 3.216509 6.135374 22 H 3.547501 8.991822 7.549364 3.379927 6.867160 23 C 8.752336 1.525787 2.583869 7.290180 6.177173 24 C 9.995746 2.556020 4.082864 8.804490 6.984989 25 C 10.219577 3.146478 4.695574 9.370438 7.381137 26 C 10.571794 3.845041 5.638559 10.205338 7.436258 27 P 11.260699 5.249434 6.852668 11.203520 8.453819 28 H 7.412673 1.086380 2.669329 6.954945 4.799516 29 H 7.601131 1.080687 2.922018 7.041931 4.219372 30 H 8.955767 2.138638 2.731737 7.166927 6.359721 31 H 8.802137 2.153987 2.436023 7.061606 6.781159 32 H 10.124723 2.774182 4.577272 9.189548 6.665080 33 H 10.868366 3.470434 4.673902 9.345238 7.960831 34 H 10.289549 3.546997 4.681834 9.249245 7.913002 35 H 10.685454 3.997443 5.989972 10.510761 7.139951 36 O 12.682038 6.549790 8.211646 12.637488 9.706696 37 O 10.430536 5.314521 6.939457 10.942506 7.646527 38 O 11.081395 5.369267 6.551003 10.737120 8.899600 39 H 11.949232 6.251934 7.364910 11.527246 9.849707 40 H 11.048101 6.247789 7.864223 11.767147 8.295678 21 22 23 24 25 21 H 0.000000 22 H 2.851893 0.000000 23 C 9.073052 9.981413 0.000000 24 C 10.437655 11.424387 1.535565 0.000000 25 C 10.690269 12.014236 2.540670 1.503933 0.000000 26 C 11.215567 12.648019 3.622985 2.510454 1.323173 27 P 11.903846 13.637082 5.152509 4.177523 2.748736 28 H 7.983029 9.329544 2.163882 2.801676 2.831263 29 H 8.297028 9.148877 2.152743 2.802676 3.538805 30 H 9.222809 9.821972 1.085560 2.148423 3.454213 31 H 8.937911 9.981568 1.088859 2.155020 2.743732 32 H 10.718792 11.584422 2.163434 1.085398 2.135337 33 H 11.205939 12.086296 2.142018 1.087767 2.110135 34 H 10.610831 12.060506 2.843110 2.198639 1.077485 35 H 11.462845 12.764740 3.926868 2.757728 2.091354 36 O 13.355628 15.073297 6.310853 5.127128 3.796080 37 O 11.229562 13.092994 5.663227 4.956461 3.668538 38 O 11.510946 13.380109 5.151075 4.455352 2.965883 39 H 12.328240 14.234622 5.911238 5.137798 3.668581 40 H 11.893813 13.835534 6.609650 5.854417 4.548129 26 27 28 29 30 26 C 0.000000 27 P 1.778258 0.000000 28 H 3.321781 4.478383 0.000000 29 H 3.990305 5.503797 1.742573 0.000000 30 H 4.519831 6.134213 3.047191 2.477993 0.000000 31 H 3.971680 5.263537 2.522917 3.049217 1.744570 32 H 2.638219 4.414957 3.093893 2.583923 2.515462 33 H 3.160772 4.710036 3.811177 3.743568 2.398423 34 H 2.072900 2.894415 3.149632 4.186989 3.792936 35 H 1.077589 2.437509 3.596774 3.845627 4.686733 36 O 2.783039 1.458492 5.856641 6.714758 7.215001 37 O 2.629539 1.592813 4.383092 5.465357 6.676552 38 O 2.673075 1.597476 4.558954 5.910549 6.182276 39 H 3.385373 2.130654 5.478944 6.805516 6.907375 40 H 3.445418 2.140366 5.307269 6.359872 7.617076 31 32 33 34 35 31 H 0.000000 32 H 3.054384 0.000000 33 H 2.494801 1.745080 0.000000 34 H 2.610713 3.075560 2.539226 0.000000 35 H 4.518099 2.435025 3.451465 3.039889 0.000000 36 O 6.452935 5.256129 5.462378 3.967744 3.157350 37 O 5.859755 5.045196 5.723459 3.910163 2.937138 38 O 4.926346 5.031050 4.879333 2.505202 3.644907 39 H 5.621954 5.735806 5.412588 3.130632 4.326020 40 H 6.799703 5.900796 6.581483 4.759451 3.658563 36 37 38 39 40 36 O 0.000000 37 O 2.545387 0.000000 38 O 2.537169 2.533343 0.000000 39 H 2.529781 3.177848 0.950941 0.000000 40 H 2.593093 0.951301 3.049208 3.480834 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.065497 -0.684587 0.145727 2 6 0 -6.137626 -1.998585 0.909180 3 8 0 -7.011601 0.236436 0.597538 4 7 0 -0.405248 1.236442 -0.076385 5 6 0 -1.424984 0.472436 -0.500504 6 6 0 -2.690732 0.538248 0.102150 7 7 0 -3.192320 1.271043 1.158688 8 6 0 -4.416501 0.899771 1.246366 9 7 0 -4.779868 -0.038268 0.311153 10 6 0 -3.660744 -0.276132 -0.430123 11 7 0 -3.512126 -1.119495 -1.449830 12 6 0 -2.288783 -1.093263 -1.923270 13 7 0 -1.253859 -0.366459 -1.516190 14 1 0 -6.180847 -0.866991 -0.915017 15 1 0 -7.102654 -2.473129 0.751780 16 1 0 -5.368659 -2.676969 0.560916 17 6 0 0.958271 1.100231 -0.548141 18 1 0 -0.569001 1.747794 0.762041 19 1 0 -5.127523 1.271381 1.952266 20 1 0 -2.087555 -1.750055 -2.750554 21 1 0 -6.004844 -1.823112 1.970921 22 1 0 -7.870784 -0.162415 0.594822 23 6 0 1.757953 2.348495 -0.187074 24 6 0 3.213410 2.296804 -0.673833 25 6 0 4.045270 1.265634 0.037863 26 6 0 4.717002 0.290128 -0.552010 27 15 0 5.744535 -0.877776 0.309603 28 1 0 1.422994 0.211440 -0.130643 29 1 0 0.933171 0.970571 -1.620728 30 1 0 1.271417 3.214417 -0.625139 31 1 0 1.745904 2.495179 0.891793 32 1 0 3.242180 2.123701 -1.744952 33 1 0 3.665902 3.270554 -0.499765 34 1 0 4.083041 1.352598 1.111168 35 1 0 4.695308 0.173597 -1.623061 36 8 0 7.174347 -0.883516 0.021851 37 8 0 5.037387 -2.265677 -0.023153 38 8 0 5.442027 -0.615708 1.856128 39 1 0 6.250143 -0.536138 2.351007 40 1 0 5.658217 -2.985976 -0.049852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6491221 0.0729065 0.0705186 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1871.6039251000 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.48D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999948 -0.010176 -0.000620 0.000389 Ang= -1.17 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40033108 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188657 -0.000008426 0.000051699 2 6 -0.000023267 -0.000025442 -0.000012078 3 8 -0.000153626 0.000068825 0.000050419 4 7 -0.000187832 -0.000052155 -0.000469340 5 6 0.001149850 0.000564191 0.000266161 6 6 0.000113378 -0.000405476 -0.000101871 7 7 -0.000126670 0.000271374 0.000103242 8 6 0.000157321 -0.000262150 -0.000059113 9 7 -0.000254872 -0.000183731 -0.000019044 10 6 -0.000132476 0.000112401 -0.000073219 11 7 -0.000083984 0.000235628 -0.000166748 12 6 0.000327120 -0.000285433 0.000124488 13 7 -0.000651172 -0.000308053 0.000219991 14 1 -0.000019367 0.000113673 -0.000022687 15 1 0.000047588 0.000010267 0.000005404 16 1 0.000019480 0.000035854 -0.000023138 17 6 -0.000259414 -0.000021943 -0.000001804 18 1 -0.000068130 -0.000019942 0.000150192 19 1 -0.000037239 0.000032363 0.000008092 20 1 -0.000028813 0.000007963 0.000008233 21 1 -0.000015925 -0.000003111 -0.000006454 22 1 0.000034549 -0.000008235 -0.000016064 23 6 0.000013693 0.000122227 0.000026589 24 6 0.000005322 -0.000071690 -0.000078279 25 6 0.000035675 0.000033459 0.000087252 26 6 -0.000221229 -0.000278612 -0.000109759 27 15 -0.000057543 0.000237955 0.000137122 28 1 0.000017571 -0.000042753 0.000049354 29 1 0.000029093 0.000064893 -0.000063425 30 1 0.000003810 0.000022549 0.000025715 31 1 -0.000027522 -0.000025181 0.000044378 32 1 -0.000004315 -0.000006866 -0.000046231 33 1 0.000019549 0.000014376 -0.000037027 34 1 0.000012870 0.000032410 -0.000005751 35 1 0.000042909 0.000025873 0.000004356 36 8 -0.000050999 0.000058839 -0.000022510 37 8 0.000267423 -0.000072802 -0.000002297 38 8 -0.000094450 -0.000064653 0.000032579 39 1 0.000033421 0.000059063 -0.000017798 40 1 -0.000020437 0.000022470 -0.000040631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149850 RMS 0.000180881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498064 RMS 0.000087805 Search for a local minimum. Step number 42 out of a maximum of 216 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 31 32 36 37 38 39 40 41 42 DE= -1.45D-05 DEPred=-1.63D-05 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.8544D-01 6.5965D-01 Trust test= 8.86D-01 RLast= 2.20D-01 DXMaxT set to 2.85D-01 ITU= 1 -1 1 0 0 -1 0 -1 0 -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 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00020 0.00073 0.00101 0.00209 0.00231 Eigenvalues --- 0.00264 0.00282 0.00302 0.00371 0.01333 Eigenvalues --- 0.01412 0.01713 0.01836 0.02055 0.02135 Eigenvalues --- 0.02224 0.02432 0.02574 0.02747 0.03117 Eigenvalues --- 0.03141 0.03286 0.03441 0.03827 0.04029 Eigenvalues --- 0.04728 0.04904 0.05199 0.05384 0.05466 Eigenvalues --- 0.05609 0.05637 0.05753 0.06460 0.07737 Eigenvalues --- 0.08374 0.08586 0.09366 0.09622 0.10089 Eigenvalues --- 0.11785 0.12272 0.12947 0.13112 0.14641 Eigenvalues --- 0.15153 0.15486 0.15811 0.15945 0.15973 Eigenvalues --- 0.16001 0.16015 0.16092 0.16125 0.16349 Eigenvalues --- 0.16695 0.18818 0.19101 0.20115 0.20851 Eigenvalues --- 0.21041 0.21703 0.21909 0.22141 0.22424 Eigenvalues --- 0.22883 0.23242 0.24388 0.24550 0.25006 Eigenvalues --- 0.26062 0.26473 0.27729 0.28125 0.28637 Eigenvalues --- 0.28971 0.32321 0.32591 0.33688 0.33738 Eigenvalues --- 0.33769 0.33798 0.33816 0.33826 0.33859 Eigenvalues --- 0.33924 0.34147 0.34974 0.36865 0.38248 Eigenvalues --- 0.38469 0.38494 0.38511 0.40126 0.40794 Eigenvalues --- 0.41292 0.42073 0.43191 0.44209 0.45972 Eigenvalues --- 0.49028 0.49666 0.49740 0.50955 0.51855 Eigenvalues --- 0.54857 0.57110 0.59550 0.60538 0.62393 Eigenvalues --- 0.67325 0.67978 0.69203 0.76485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.80911645D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.06848 1.05153 0.54920 -0.16085 -0.26486 RFO-DIIS coefs: 0.05446 0.01927 -0.18028 Iteration 1 RMS(Cart)= 0.02248126 RMS(Int)= 0.00011958 Iteration 2 RMS(Cart)= 0.00022513 RMS(Int)= 0.00001487 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87503 0.00001 0.00003 -0.00002 0.00001 2.87503 R2 2.63719 0.00002 -0.00013 0.00003 -0.00010 2.63708 R3 2.73713 -0.00004 0.00007 0.00007 0.00013 2.73726 R4 2.04558 -0.00002 -0.00005 0.00002 -0.00003 2.04555 R5 2.05385 0.00003 -0.00002 0.00008 0.00006 2.05391 R6 2.04650 0.00005 0.00009 -0.00001 0.00007 2.04657 R7 2.04904 -0.00000 -0.00000 0.00000 0.00000 2.04904 R8 1.79005 0.00003 0.00001 0.00001 0.00002 1.79006 R9 2.53776 0.00046 0.00311 -0.00098 0.00214 2.53989 R10 2.73866 0.00016 0.00086 -0.00030 0.00056 2.73922 R11 1.88145 0.00016 0.00097 -0.00030 0.00067 1.88212 R12 2.65212 0.00001 -0.00051 0.00038 -0.00013 2.65199 R13 2.51031 -0.00050 -0.00139 0.00014 -0.00125 2.50906 R14 2.60813 0.00006 0.00020 -0.00013 0.00007 2.60820 R15 2.59619 -0.00021 -0.00001 -0.00023 -0.00024 2.59595 R16 2.42309 0.00013 0.00012 0.00009 0.00021 2.42330 R17 2.59559 -0.00007 0.00007 -0.00018 -0.00012 2.59547 R18 2.01939 -0.00000 -0.00001 -0.00003 -0.00004 2.01935 R19 2.57621 0.00001 -0.00011 0.00008 -0.00004 2.57617 R20 2.51635 0.00003 -0.00013 0.00018 0.00005 2.51640 R21 2.47936 -0.00029 -0.00058 -0.00004 -0.00063 2.47874 R22 2.51058 0.00018 0.00057 0.00002 0.00059 2.51118 R23 2.03202 -0.00002 -0.00001 -0.00004 -0.00005 2.03197 R24 2.88332 0.00006 0.00031 -0.00018 0.00013 2.88345 R25 2.05296 -0.00002 0.00009 0.00022 0.00031 2.05328 R26 2.04220 0.00005 -0.00016 -0.00017 -0.00032 2.04188 R27 2.90180 0.00007 0.00022 -0.00011 0.00011 2.90191 R28 2.05141 -0.00003 -0.00025 0.00003 -0.00022 2.05119 R29 2.05765 0.00004 -0.00005 0.00015 0.00010 2.05775 R30 2.84202 0.00005 0.00015 -0.00002 0.00012 2.84214 R31 2.05110 0.00004 0.00010 0.00000 0.00010 2.05120 R32 2.05558 -0.00002 -0.00003 -0.00000 -0.00003 2.05555 R33 2.50043 -0.00005 -0.00002 -0.00002 -0.00004 2.50039 R34 2.03615 0.00000 0.00001 -0.00003 -0.00002 2.03614 R35 3.36042 0.00027 0.00146 -0.00082 0.00065 3.36107 R36 2.03635 -0.00000 -0.00006 0.00004 -0.00002 2.03633 R37 2.75615 0.00008 0.00013 0.00003 0.00015 2.75630 R38 3.00998 0.00025 0.00058 0.00028 0.00086 3.01084 R39 3.01879 0.00003 -0.00058 0.00024 -0.00033 3.01846 R40 1.79770 0.00002 0.00000 -0.00000 -0.00000 1.79770 R41 1.79702 0.00003 0.00006 -0.00003 0.00004 1.79706 A1 1.95563 0.00005 0.00051 -0.00007 0.00044 1.95607 A2 1.94998 0.00004 -0.00005 -0.00005 -0.00010 1.94988 A3 1.91893 -0.00003 -0.00031 0.00013 -0.00017 1.91876 A4 1.84448 -0.00009 -0.00047 -0.00008 -0.00055 1.84393 A5 1.93502 0.00006 0.00051 0.00010 0.00062 1.93564 A6 1.85636 -0.00003 -0.00023 -0.00005 -0.00028 1.85608 A7 1.92466 0.00005 0.00028 -0.00004 0.00023 1.92489 A8 1.92408 0.00000 -0.00029 0.00019 -0.00010 1.92398 A9 1.92388 -0.00003 -0.00001 -0.00012 -0.00012 1.92376 A10 1.88640 -0.00003 -0.00023 0.00004 -0.00019 1.88621 A11 1.89779 -0.00000 0.00037 -0.00017 0.00020 1.89799 A12 1.90637 0.00001 -0.00011 0.00009 -0.00002 1.90635 A13 1.91357 -0.00004 0.00012 -0.00017 -0.00005 1.91352 A14 2.16295 0.00040 0.00034 0.00018 0.00040 2.16335 A15 2.01890 -0.00021 -0.00346 0.00017 -0.00341 2.01549 A16 2.06820 -0.00018 -0.00348 0.00011 -0.00349 2.06471 A17 2.12063 -0.00008 -0.00090 -0.00014 -0.00105 2.11959 A18 2.09778 0.00003 0.00050 0.00027 0.00077 2.09854 A19 2.06476 0.00005 0.00035 -0.00013 0.00021 2.06498 A20 2.32046 -0.00006 0.00026 -0.00028 -0.00003 2.32043 A21 2.02931 -0.00005 -0.00018 -0.00000 -0.00018 2.02914 A22 1.93341 0.00011 -0.00008 0.00028 0.00020 1.93361 A23 1.81891 -0.00010 -0.00003 -0.00020 -0.00023 1.81869 A24 1.98642 -0.00004 -0.00001 0.00004 0.00002 1.98644 A25 2.18918 -0.00003 0.00017 -0.00033 -0.00016 2.18902 A26 2.10743 0.00007 -0.00015 0.00030 0.00015 2.10758 A27 2.23613 0.00004 0.00045 -0.00015 0.00031 2.23644 A28 2.20023 -0.00010 -0.00055 0.00005 -0.00049 2.19974 A29 1.84649 0.00006 -0.00000 0.00006 0.00006 1.84656 A30 1.83954 -0.00003 0.00012 -0.00019 -0.00007 1.83947 A31 2.20597 0.00002 -0.00009 0.00007 -0.00001 2.20596 A32 2.23765 0.00001 -0.00005 0.00012 0.00007 2.23772 A33 1.94736 -0.00001 0.00015 -0.00001 0.00014 1.94751 A34 2.24812 -0.00005 -0.00039 0.00000 -0.00039 2.24773 A35 2.02628 0.00005 0.00042 0.00001 0.00043 2.02671 A36 2.00877 0.00001 -0.00002 -0.00001 -0.00003 2.00874 A37 2.07078 0.00005 0.00018 0.00006 0.00024 2.07102 A38 1.91685 0.00006 0.00047 -0.00015 0.00032 1.91717 A39 1.93293 -0.00008 -0.00033 0.00083 0.00050 1.93342 A40 1.88863 0.00003 -0.00063 -0.00051 -0.00114 1.88749 A41 1.93282 0.00002 0.00022 -0.00019 0.00002 1.93285 A42 1.92325 -0.00003 -0.00020 0.00027 0.00007 1.92332 A43 1.86837 -0.00000 0.00044 -0.00024 0.00019 1.86856 A44 1.97601 0.00008 0.00033 -0.00017 0.00017 1.97618 A45 1.89884 -0.00004 -0.00090 0.00012 -0.00078 1.89806 A46 1.91653 -0.00000 0.00026 0.00026 0.00052 1.91705 A47 1.90048 -0.00003 0.00015 0.00015 0.00030 1.90078 A48 1.90615 -0.00000 0.00032 -0.00018 0.00014 1.90629 A49 1.86233 -0.00000 -0.00020 -0.00020 -0.00039 1.86194 A50 1.97941 0.00000 0.00004 -0.00000 0.00004 1.97945 A51 1.92124 0.00002 0.00015 0.00010 0.00025 1.92149 A52 1.88959 0.00001 0.00006 -0.00006 0.00000 1.88959 A53 1.92089 0.00002 0.00012 0.00009 0.00021 1.92110 A54 1.88385 -0.00003 -0.00031 -0.00006 -0.00036 1.88349 A55 1.86467 -0.00002 -0.00008 -0.00008 -0.00017 1.86450 A56 2.18381 -0.00002 0.00009 -0.00011 -0.00002 2.18379 A57 2.02132 0.00004 -0.00012 0.00027 0.00015 2.02147 A58 2.07805 -0.00003 0.00002 -0.00016 -0.00014 2.07791 A59 2.16705 -0.00001 -0.00040 0.00030 -0.00010 2.16695 A60 2.10901 0.00005 0.00039 -0.00007 0.00033 2.10934 A61 2.00666 -0.00003 0.00003 -0.00022 -0.00020 2.00646 A62 2.06401 0.00002 0.00111 0.00030 0.00141 2.06542 A63 1.78700 -0.00007 0.00039 -0.00045 -0.00006 1.78694 A64 1.82545 0.00001 -0.00174 0.00023 -0.00151 1.82394 A65 1.97206 0.00002 -0.00166 -0.00001 -0.00167 1.97039 A66 1.95766 -0.00004 0.00087 -0.00065 0.00023 1.95789 A67 1.83498 0.00008 0.00101 0.00067 0.00168 1.83666 A68 1.95616 -0.00005 -0.00096 -0.00013 -0.00109 1.95507 A69 1.93544 -0.00006 0.00085 -0.00071 0.00014 1.93558 D1 1.09661 0.00005 0.00106 0.00011 0.00117 1.09778 D2 -3.10495 0.00006 0.00076 0.00026 0.00102 -3.10394 D3 -0.99902 0.00004 0.00043 0.00042 0.00085 -0.99817 D4 -3.12049 -0.00000 0.00077 -0.00007 0.00070 -3.11978 D5 -1.03886 -0.00000 0.00048 0.00008 0.00056 -1.03831 D6 1.06707 -0.00001 0.00014 0.00024 0.00038 1.06746 D7 -1.06357 -0.00004 0.00025 -0.00007 0.00018 -1.06339 D8 1.01805 -0.00004 -0.00004 0.00008 0.00004 1.01808 D9 3.12399 -0.00005 -0.00037 0.00024 -0.00014 3.12385 D10 -0.91632 -0.00002 0.00622 -0.00152 0.00470 -0.91163 D11 -3.04396 -0.00003 0.00629 -0.00137 0.00492 -3.03905 D12 1.23482 0.00002 0.00657 -0.00132 0.00524 1.24007 D13 -1.61487 -0.00001 -0.00303 0.00076 -0.00227 -1.61714 D14 1.49505 -0.00005 -0.00614 -0.00128 -0.00742 1.48764 D15 0.51640 0.00002 -0.00274 0.00060 -0.00214 0.51426 D16 -2.65686 -0.00003 -0.00584 -0.00144 -0.00729 -2.66415 D17 2.57425 0.00003 -0.00248 0.00065 -0.00183 2.57242 D18 -0.59901 -0.00001 -0.00559 -0.00138 -0.00697 -0.60599 D19 3.00730 0.00012 -0.01366 0.00222 -0.01144 2.99586 D20 -0.13997 -0.00018 -0.02205 0.00251 -0.01955 -0.15952 D21 0.14439 0.00012 0.01433 0.00034 0.01468 0.15906 D22 -3.00288 -0.00018 0.00594 0.00062 0.00657 -2.99631 D23 2.85553 -0.00001 -0.01078 -0.00183 -0.01262 2.84291 D24 -1.28738 -0.00000 -0.01041 -0.00162 -0.01204 -1.29942 D25 0.75545 -0.00003 -0.01044 -0.00175 -0.01220 0.74325 D26 -0.57206 -0.00001 -0.03952 0.00012 -0.03939 -0.61144 D27 1.56822 0.00000 -0.03915 0.00033 -0.03881 1.52942 D28 -2.67214 -0.00003 -0.03918 0.00020 -0.03897 -2.71110 D29 -0.01968 -0.00020 -0.00820 0.00069 -0.00751 -0.02720 D30 3.12525 -0.00018 -0.00662 0.00030 -0.00632 3.11894 D31 3.12748 0.00010 0.00003 0.00041 0.00044 3.12792 D32 -0.01077 0.00011 0.00162 0.00002 0.00164 -0.00913 D33 -3.12445 0.00015 0.00528 -0.00010 0.00519 -3.11927 D34 0.01164 -0.00014 -0.00285 0.00018 -0.00267 0.00897 D35 -3.13751 -0.00003 0.00074 -0.00067 0.00007 -3.13743 D36 0.00088 -0.00004 -0.00078 -0.00030 -0.00108 -0.00020 D37 3.14068 -0.00001 -0.00034 0.00048 0.00015 3.14083 D38 0.00687 -0.00000 0.00039 -0.00007 0.00031 0.00718 D39 0.00171 0.00001 0.00090 0.00018 0.00108 0.00279 D40 -3.13210 0.00001 0.00163 -0.00038 0.00125 -3.13085 D41 -0.00325 0.00006 0.00035 0.00031 0.00066 -0.00259 D42 -3.12540 -0.00002 -0.00019 -0.00013 -0.00032 -3.12572 D43 3.11939 -0.00010 -0.00242 -0.00192 -0.00434 3.11505 D44 0.00440 -0.00006 0.00019 -0.00021 -0.00001 0.00439 D45 -0.04063 -0.00002 -0.00191 -0.00151 -0.00342 -0.04405 D46 3.12756 0.00002 0.00071 0.00020 0.00091 3.12848 D47 -3.11914 0.00006 0.00188 0.00167 0.00355 -3.11559 D48 0.01448 0.00006 0.00114 0.00224 0.00338 0.01785 D49 -0.00344 0.00003 -0.00065 0.00000 -0.00065 -0.00409 D50 3.13018 0.00002 -0.00139 0.00057 -0.00082 3.12936 D51 -0.00328 -0.00007 -0.00100 -0.00007 -0.00107 -0.00435 D52 -3.13532 -0.00006 -0.00011 -0.00075 -0.00086 -3.13618 D53 0.00415 0.00004 -0.00041 0.00031 -0.00011 0.00404 D54 3.14027 0.00006 0.00126 -0.00032 0.00094 3.14121 D55 -0.00885 0.00007 0.00240 -0.00038 0.00203 -0.00682 D56 3.13817 0.00005 0.00074 0.00025 0.00098 3.13915 D57 -3.12420 -0.00000 -0.00019 0.00160 0.00141 -3.12280 D58 -1.00878 -0.00002 -0.00042 0.00177 0.00135 -1.00743 D59 1.02352 -0.00005 -0.00103 0.00175 0.00072 1.02424 D60 1.01865 0.00004 -0.00024 0.00078 0.00055 1.01919 D61 3.13407 0.00002 -0.00047 0.00095 0.00049 3.13456 D62 -1.11682 -0.00001 -0.00107 0.00094 -0.00014 -1.11695 D63 -1.04524 0.00006 -0.00079 0.00104 0.00025 -1.04500 D64 1.07018 0.00004 -0.00102 0.00121 0.00019 1.07037 D65 3.10248 0.00001 -0.00162 0.00119 -0.00043 3.10205 D66 -1.18712 -0.00006 -0.00352 -0.00029 -0.00381 -1.19093 D67 0.97350 -0.00003 -0.00322 -0.00009 -0.00332 0.97018 D68 3.00592 -0.00003 -0.00321 -0.00017 -0.00338 3.00254 D69 2.98156 -0.00004 -0.00270 -0.00044 -0.00314 2.97842 D70 -1.14101 -0.00000 -0.00240 -0.00025 -0.00265 -1.14366 D71 0.89142 -0.00001 -0.00239 -0.00033 -0.00271 0.88871 D72 0.95411 -0.00001 -0.00273 -0.00019 -0.00292 0.95118 D73 3.11472 0.00002 -0.00243 0.00000 -0.00243 3.11230 D74 -1.13603 0.00002 -0.00241 -0.00008 -0.00249 -1.13852 D75 2.16259 0.00004 0.00442 0.00006 0.00448 2.16707 D76 -0.98275 0.00003 0.00385 0.00017 0.00402 -0.97873 D77 0.00178 0.00000 0.00410 -0.00014 0.00396 0.00574 D78 3.13962 -0.00001 0.00353 -0.00003 0.00351 -3.14005 D79 -2.02719 0.00003 0.00431 -0.00006 0.00426 -2.02293 D80 1.11066 0.00002 0.00374 0.00006 0.00380 1.11446 D81 3.09791 0.00003 0.00008 0.00040 0.00048 3.09838 D82 -0.00922 -0.00001 -0.00064 -0.00006 -0.00071 -0.00993 D83 -0.03982 0.00004 0.00066 0.00028 0.00094 -0.03888 D84 3.13623 0.00000 -0.00006 -0.00018 -0.00024 3.13599 D85 -2.02943 -0.00002 0.00667 -0.00011 0.00656 -2.02288 D86 2.07394 0.00001 0.00780 0.00008 0.00788 2.08182 D87 0.16320 -0.00005 0.00714 -0.00057 0.00657 0.16978 D88 1.07952 0.00002 0.00736 0.00033 0.00769 1.08720 D89 -1.10030 0.00005 0.00850 0.00052 0.00901 -1.09129 D90 -3.01103 -0.00002 0.00783 -0.00013 0.00770 -3.00333 D91 2.60992 -0.00003 -0.01033 -0.00120 -0.01152 2.59840 D92 0.37069 -0.00001 -0.01097 -0.00124 -0.01221 0.35847 D93 -1.76977 -0.00002 -0.01175 -0.00089 -0.01264 -1.78241 D94 -2.29410 -0.00005 -0.02046 -0.00037 -0.02083 -2.31493 D95 -0.03617 -0.00004 -0.01976 -0.00025 -0.02001 -0.05618 D96 2.11354 -0.00000 -0.02061 -0.00020 -0.02081 2.09273 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.100099 0.001800 NO RMS Displacement 0.022432 0.001200 NO Predicted change in Energy=-8.048596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.653727 -4.177844 2.084590 2 6 0 7.745017 -3.390718 2.794650 3 8 0 6.156749 -5.215220 2.874679 4 7 0 2.600359 -0.417823 -0.198077 5 6 0 3.779257 -1.062887 -0.221995 6 6 0 4.155765 -1.938344 0.808183 7 7 0 3.547218 -2.321222 1.986328 8 6 0 4.376732 -3.143089 2.516303 9 7 0 5.511221 -3.345246 1.768993 10 6 0 5.371122 -2.561792 0.662183 11 7 0 6.220754 -2.408917 -0.351708 12 6 0 5.759320 -1.566643 -1.245120 13 7 0 4.613445 -0.893729 -1.241014 14 1 0 7.025585 -4.555337 1.140693 15 1 0 8.598580 -4.031336 3.000454 16 1 0 8.082154 -2.571773 2.171308 17 6 0 2.228588 0.624229 -1.134595 18 1 0 2.088277 -0.492527 0.652898 19 1 0 4.232641 -3.658415 3.441276 20 1 0 6.389742 -1.388421 -2.097773 21 1 0 7.371901 -2.995233 3.732783 22 1 0 6.874380 -5.747097 3.189985 23 6 0 0.717791 0.835502 -1.101543 24 6 0 0.234698 1.908983 -2.087649 25 6 0 0.674119 3.299540 -1.719860 26 6 0 1.357480 4.114985 -2.506492 27 15 0 1.809869 5.778471 -2.068796 28 1 0 2.751603 1.549555 -0.909183 29 1 0 2.540683 0.316148 -2.122114 30 1 0 0.228794 -0.104400 -1.337455 31 1 0 0.404515 1.106700 -0.094547 32 1 0 0.565113 1.667584 -3.093013 33 1 0 -0.852868 1.894436 -2.101600 34 1 0 0.394653 3.634917 -0.734783 35 1 0 1.656397 3.807590 -3.495094 36 8 0 1.251598 6.876218 -2.850281 37 8 0 3.401315 5.725372 -2.123367 38 8 0 1.446839 5.896821 -0.517805 39 1 0 0.962434 6.696229 -0.342803 40 1 0 3.777433 6.560735 -2.379640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521403 0.000000 3 O 1.395485 2.420291 0.000000 4 N 5.981481 6.652971 6.716008 0.000000 5 C 4.825543 5.499654 5.699450 1.344054 0.000000 6 C 3.589483 4.351800 4.360306 2.396629 1.403371 7 N 3.620373 4.406668 3.996755 3.048129 2.552242 8 C 2.538070 3.388825 2.755108 4.236796 3.490343 9 N 1.448495 2.458430 2.266286 4.572996 3.488968 10 C 2.505980 3.296954 3.543025 3.607462 2.358500 11 N 3.041729 3.631375 4.276565 4.134648 2.790973 12 C 4.324963 4.856952 5.517501 3.520671 2.284996 13 N 5.099785 5.685797 6.164091 2.316618 1.327736 14 H 1.082460 2.146973 2.048665 6.204349 4.959110 15 H 2.154698 1.086884 2.716604 7.698488 6.513197 16 H 2.151136 1.082999 3.345105 6.348509 5.149714 17 C 7.280447 7.873356 8.099623 1.449535 2.466530 18 H 6.039423 6.707109 6.617598 0.995975 1.987501 19 H 2.823484 3.581420 2.539068 5.139132 4.512414 20 H 5.034156 5.457267 6.278850 4.348601 3.230967 21 H 2.151949 1.084305 2.672318 6.697934 5.681666 22 H 1.932134 2.542995 0.947261 7.625443 6.569872 23 C 8.397644 9.078720 9.055598 2.435393 3.708108 24 C 9.780643 10.408101 10.509504 3.818489 4.987642 25 C 10.302467 10.730235 11.120709 4.454774 5.560239 26 C 10.858144 11.190992 11.791638 5.236400 6.155834 27 P 11.825471 11.956299 12.813842 6.520622 7.354817 28 H 7.549327 7.940960 8.466098 2.097408 2.890182 29 H 7.403341 8.062290 8.284921 2.060145 2.654479 30 H 8.341648 9.185193 8.888375 2.649667 3.843011 31 H 8.469220 9.080594 9.048269 2.675185 4.014004 32 H 9.901910 10.573647 10.688908 4.107530 5.101857 33 H 10.523580 11.217385 11.155506 4.571074 5.808206 34 H 10.400198 10.763099 11.160417 4.645201 5.812733 35 H 10.948668 11.333481 11.926369 5.442012 6.240293 36 O 13.256253 13.395511 14.249160 7.877587 8.736494 37 O 11.240941 11.231995 12.339750 6.487458 7.059639 38 O 11.635421 11.700332 12.536733 6.427096 7.346102 39 H 12.511136 12.553626 13.387148 7.301608 8.255481 40 H 11.979963 11.897328 13.112672 7.405741 7.923071 6 7 8 9 10 6 C 0.000000 7 N 1.380199 0.000000 8 C 2.101883 1.282355 0.000000 9 N 2.177106 2.225572 1.373465 0.000000 10 C 1.373716 2.266685 2.182769 1.363252 0.000000 11 N 2.414739 3.552731 3.487824 2.424360 1.331623 12 C 2.631654 3.988113 4.306395 3.508541 2.186053 13 N 2.345187 3.686504 4.385555 3.984481 2.641718 14 H 3.898087 4.219645 3.301995 2.037738 2.634471 15 H 5.378222 5.428554 4.341357 3.393964 4.247770 16 H 4.204268 4.545618 3.765047 2.714740 3.102781 17 C 3.749023 4.489390 5.668885 5.912972 4.822309 18 H 2.527648 2.692706 3.966709 4.593498 3.880595 19 H 3.146066 2.091594 1.068596 2.128232 3.197198 20 H 3.706433 5.062602 5.331113 4.421860 3.167293 21 H 4.473682 4.258240 3.236159 2.727840 3.690471 22 H 5.250757 4.924979 3.670551 3.105850 4.335404 23 C 4.812582 5.244569 6.504295 6.978224 6.025432 24 C 6.209874 6.742752 7.992262 8.385840 7.343859 25 C 6.778517 7.320075 8.553473 8.928765 7.879796 26 C 7.447165 8.148935 9.328666 9.549262 8.410065 27 P 8.563262 9.223201 10.354040 10.567443 9.471048 28 H 4.133576 4.898969 6.032902 6.224725 5.121938 29 H 4.034584 4.984790 6.070611 6.113152 4.903697 30 H 4.836136 5.193627 6.425766 6.932326 6.039939 31 H 4.915189 5.094827 6.376186 7.026454 6.220744 32 H 6.412085 7.113594 8.314773 8.557544 7.422052 33 H 6.945750 7.337825 8.605255 9.106997 8.138460 34 H 6.898402 7.267648 8.506932 9.009487 8.069447 35 H 7.601367 8.437033 9.583792 9.681599 8.464701 36 O 9.975723 10.642159 11.787842 11.998351 10.880438 37 O 8.239886 9.036512 10.056221 10.093477 8.961948 38 O 8.395614 8.844123 9.975473 10.352027 9.398963 39 H 9.277822 9.665422 10.800190 11.224187 10.303276 40 H 9.085136 9.899689 10.885478 10.878679 9.747464 11 12 13 14 15 11 N 0.000000 12 C 1.311690 0.000000 13 N 2.381198 1.328857 0.000000 14 H 2.735349 4.028377 4.989822 0.000000 15 H 4.418517 5.671067 6.611803 2.491505 0.000000 16 H 3.139577 4.251802 5.147011 2.472454 1.756275 17 C 5.074472 4.156706 2.828968 7.417278 8.907845 18 H 4.664670 4.269983 3.181876 6.412595 7.772916 19 H 4.461005 5.354304 5.450903 3.727960 4.403954 20 H 2.029461 1.075273 2.033221 4.573983 6.152713 21 H 4.283921 5.424095 6.063338 3.045126 1.764811 22 H 4.910628 6.195943 6.949875 2.375448 2.439800 23 C 6.432038 5.586406 4.264482 8.595175 10.130120 24 C 7.582257 6.581131 5.267391 9.915935 11.451231 25 C 8.076105 7.054388 5.773308 10.498713 11.782198 26 C 8.417590 7.297134 6.106550 10.981979 12.211574 27 P 9.457146 8.380173 7.284470 12.012164 12.962106 28 H 5.292946 4.343950 3.089692 7.729076 8.978794 29 H 4.909505 3.830620 2.556654 7.381844 9.046515 30 H 6.495080 5.721310 4.456175 8.494022 10.212325 31 H 6.801053 6.094630 4.799082 8.799036 10.154857 32 H 7.491254 6.391770 5.136070 9.919008 11.582082 33 H 8.462688 7.512234 6.196374 10.685600 12.266849 34 H 8.403459 7.489748 6.209920 10.703594 11.833336 35 H 8.328216 7.125920 5.993947 10.966186 12.322126 36 O 10.823544 9.704535 8.617646 13.414442 14.393887 37 O 8.789463 7.713948 6.786773 11.379033 12.184353 38 O 9.581395 8.650421 7.527416 11.963303 12.731608 39 H 10.514452 9.596841 8.470190 12.867024 13.585608 40 H 9.515093 8.442115 7.587122 12.104144 12.821109 16 17 18 19 20 16 H 0.000000 17 C 7.443632 0.000000 18 H 6.523449 2.112335 0.000000 19 H 4.196708 6.579959 4.732462 0.000000 20 H 4.742323 4.721617 5.183764 6.362941 0.000000 21 H 1.766914 7.952706 6.608019 3.221761 6.127142 22 H 3.546703 8.993284 7.546793 3.377058 6.869739 23 C 8.749567 1.525857 2.592288 7.292919 6.173276 24 C 9.989918 2.556268 4.088227 8.806162 6.982660 25 C 10.222157 3.149000 4.691439 9.365551 7.401901 26 C 10.574299 3.850495 5.634269 10.201385 7.468480 27 P 11.271496 5.254928 6.841823 11.193102 8.505317 28 H 7.408748 1.086546 2.655221 6.945713 4.824987 29 H 7.581653 1.080515 2.925632 7.043521 4.209680 30 H 8.948442 2.138043 2.751331 7.176217 6.339090 31 H 8.809733 2.154465 2.439519 7.061367 6.786861 32 H 10.108963 2.773291 4.584535 9.193148 6.652517 33 H 10.864593 3.470432 4.683502 9.349868 7.951891 34 H 10.298837 3.547874 4.672239 9.239173 7.939317 35 H 10.681514 4.004141 5.990272 10.511494 7.166281 36 O 12.693990 6.556329 8.201872 12.627304 9.760689 37 O 10.449742 5.326783 6.934982 10.941289 7.716048 38 O 11.089447 5.365798 6.527309 10.711562 8.944458 39 H 11.954373 6.252941 7.344192 11.499225 9.894299 40 H 11.074496 6.260285 7.861174 11.769508 8.372138 21 22 23 24 25 21 H 0.000000 22 H 2.848669 0.000000 23 C 9.073171 9.982555 0.000000 24 C 10.434004 11.426038 1.535625 0.000000 25 C 10.687178 12.016300 2.540809 1.503998 0.000000 26 C 11.209684 12.654908 3.624651 2.510482 1.323149 27 P 11.898420 13.643414 5.153751 4.177853 2.748960 28 H 7.971832 9.329608 2.164086 2.802282 2.834711 29 H 8.281651 9.152173 2.152727 2.802834 3.542103 30 H 9.224327 9.823520 1.085444 2.148613 3.454180 31 H 8.945321 9.981073 1.088913 2.155215 2.742787 32 H 10.708208 11.587079 2.163706 1.085451 2.135582 33 H 11.206950 12.087359 2.142061 1.087753 2.109913 34 H 10.611316 12.058725 2.841770 2.198791 1.077477 35 H 11.453715 12.775354 3.929806 2.758050 2.091516 36 O 13.350670 15.081398 6.311361 5.127291 3.795254 37 O 11.229826 13.111500 5.670648 4.959190 3.672202 38 O 11.499673 13.371116 5.146767 4.453824 2.964439 39 H 12.313249 14.222098 5.914698 5.147020 3.676535 40 H 11.899515 13.859818 6.616135 5.854489 4.549864 26 27 28 29 30 26 C 0.000000 27 P 1.778600 0.000000 28 H 3.328124 4.485008 0.000000 29 H 3.997359 5.511252 1.742694 0.000000 30 H 4.521481 6.135375 3.046892 2.477373 0.000000 31 H 3.971827 5.262901 2.523604 3.049462 1.744266 32 H 2.638489 4.415634 3.092537 2.583002 2.516947 33 H 3.159180 4.709243 3.812220 3.742673 2.397761 34 H 2.072789 2.894347 3.151883 4.188599 3.791203 35 H 1.077580 2.437674 3.603489 3.854504 4.690109 36 O 2.784566 1.458573 5.864402 6.725064 7.215525 37 O 2.630093 1.593266 4.397023 5.477261 6.683471 38 O 2.671666 1.597301 4.555690 5.908825 6.178197 39 H 3.391229 2.130605 5.478154 6.808983 6.912027 40 H 3.442957 2.140063 5.322265 6.371086 7.622534 31 32 33 34 35 31 H 0.000000 32 H 3.054698 0.000000 33 H 2.495958 1.745002 0.000000 34 H 2.608042 3.075826 2.540428 0.000000 35 H 4.519485 2.435610 3.449405 3.039923 0.000000 36 O 6.449726 5.259282 5.459620 3.964305 3.161665 37 O 5.867627 5.044789 5.724912 3.916399 2.933302 38 O 4.920452 5.029471 4.880179 2.504073 3.643220 39 H 5.622788 5.745328 5.426408 3.138097 4.331601 40 H 6.807697 5.896680 6.579616 4.765414 3.650047 36 37 38 39 40 36 O 0.000000 37 O 2.544432 0.000000 38 O 2.537278 2.535192 0.000000 39 H 2.530506 3.171926 0.950961 0.000000 40 H 2.588605 0.951301 3.055958 3.477253 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.070122 -0.679187 0.148377 2 6 0 -6.136131 -2.016102 0.871542 3 8 0 -7.009088 0.229242 0.638764 4 7 0 -0.406002 1.230977 -0.068737 5 6 0 -1.430600 0.477048 -0.502639 6 6 0 -2.691447 0.532238 0.111095 7 7 0 -3.181304 1.237389 1.191721 8 6 0 -4.406821 0.869811 1.277906 9 7 0 -4.781589 -0.040087 0.319762 10 6 0 -3.669042 -0.262850 -0.435932 11 7 0 -3.531731 -1.078972 -1.479153 12 6 0 -2.312368 -1.044743 -1.961351 13 7 0 -1.271383 -0.332723 -1.542737 14 1 0 -6.196800 -0.828742 -0.916191 15 1 0 -7.103304 -2.484802 0.709635 16 1 0 -5.371708 -2.684152 0.494378 17 6 0 0.957029 1.094615 -0.542764 18 1 0 -0.561643 1.712650 0.789012 19 1 0 -5.110568 1.224647 1.999521 20 1 0 -2.120160 -1.678948 -2.808141 21 1 0 -5.991889 -1.873590 1.936719 22 1 0 -7.868465 -0.169221 0.637295 23 6 0 1.758368 2.341810 -0.181380 24 6 0 3.212556 2.290592 -0.672154 25 6 0 4.047371 1.261215 0.038815 26 6 0 4.722143 0.288298 -0.551810 27 15 0 5.752583 -0.877909 0.309336 28 1 0 1.422198 0.204665 -0.127805 29 1 0 0.929094 0.966935 -1.615345 30 1 0 1.270556 3.208252 -0.616705 31 1 0 1.749093 2.487201 0.897743 32 1 0 3.238735 2.116331 -1.743205 33 1 0 3.664830 3.264852 -0.500477 34 1 0 4.085076 1.347426 1.112175 35 1 0 4.700735 0.172038 -1.622886 36 8 0 7.184151 -0.875251 0.029977 37 8 0 5.056325 -2.268879 -0.035516 38 8 0 5.439349 -0.623560 1.854833 39 1 0 6.243774 -0.559345 2.357927 40 1 0 5.684251 -2.982548 -0.072362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6482892 0.0727163 0.0704587 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1871.0853259979 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.005874 -0.000280 0.000001 Ang= -0.67 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40034124 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053032 0.000025117 0.000031745 2 6 -0.000015177 0.000002546 -0.000006019 3 8 -0.000009372 0.000038412 0.000023535 4 7 0.000174368 0.000160226 0.000046592 5 6 -0.000029490 0.000069633 -0.000116687 6 6 0.000107901 -0.000086825 0.000063576 7 7 -0.000036476 0.000088228 -0.000024465 8 6 0.000128933 -0.000096534 -0.000005463 9 7 -0.000146111 -0.000080672 -0.000003550 10 6 -0.000087156 0.000080617 0.000036575 11 7 0.000006312 0.000031153 -0.000046750 12 6 0.000004320 -0.000070218 -0.000009088 13 7 -0.000053446 -0.000028839 0.000037730 14 1 0.000006002 -0.000000909 0.000002944 15 1 0.000011944 -0.000000104 0.000006894 16 1 0.000005513 0.000002223 -0.000005103 17 6 -0.000104247 -0.000132681 0.000003387 18 1 -0.000017813 -0.000031362 -0.000041337 19 1 -0.000025169 0.000007008 -0.000002449 20 1 -0.000002876 0.000020435 0.000019501 21 1 -0.000002361 -0.000005299 0.000004756 22 1 0.000014606 -0.000024470 -0.000018987 23 6 0.000010440 0.000048320 -0.000021297 24 6 0.000007502 -0.000025076 0.000004941 25 6 0.000018221 -0.000023220 0.000032231 26 6 -0.000073805 -0.000043755 -0.000039860 27 15 -0.000059812 0.000022951 -0.000021231 28 1 0.000000443 -0.000014386 0.000048368 29 1 0.000025120 0.000025542 -0.000032109 30 1 -0.000015101 -0.000005859 0.000010988 31 1 0.000001320 -0.000013482 0.000011199 32 1 -0.000001032 0.000007205 -0.000008969 33 1 -0.000002889 0.000008903 -0.000020979 34 1 0.000004359 0.000009082 -0.000004066 35 1 0.000015597 0.000015839 -0.000000119 36 8 -0.000007932 0.000032253 -0.000007405 37 8 0.000107420 -0.000028072 0.000041364 38 8 0.000003610 -0.000026994 0.000053570 39 1 -0.000009021 0.000030340 -0.000013625 40 1 -0.000007674 0.000012727 -0.000030338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174368 RMS 0.000048431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100129 RMS 0.000023673 Search for a local minimum. Step number 43 out of a maximum of 216 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 31 37 38 39 40 41 42 43 DE= -1.02D-05 DEPred=-8.05D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 4.8005D-01 2.7730D-01 Trust test= 1.26D+00 RLast= 9.24D-02 DXMaxT set to 2.85D-01 ITU= 1 1 -1 1 0 0 -1 0 -1 0 -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 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00068 0.00108 0.00212 0.00250 Eigenvalues --- 0.00266 0.00299 0.00310 0.00444 0.01234 Eigenvalues --- 0.01339 0.01712 0.01841 0.02050 0.02134 Eigenvalues --- 0.02220 0.02429 0.02607 0.02753 0.03098 Eigenvalues --- 0.03159 0.03277 0.03444 0.03797 0.04039 Eigenvalues --- 0.04733 0.04906 0.05197 0.05383 0.05461 Eigenvalues --- 0.05601 0.05637 0.05703 0.06468 0.07686 Eigenvalues --- 0.08376 0.08582 0.09355 0.09593 0.10191 Eigenvalues --- 0.11924 0.12275 0.12950 0.13144 0.14620 Eigenvalues --- 0.15133 0.15474 0.15741 0.15907 0.15952 Eigenvalues --- 0.15990 0.16001 0.16084 0.16111 0.16311 Eigenvalues --- 0.16656 0.18831 0.19029 0.19963 0.20522 Eigenvalues --- 0.20973 0.21533 0.21858 0.22072 0.22408 Eigenvalues --- 0.22854 0.23201 0.24245 0.24499 0.24987 Eigenvalues --- 0.25982 0.26425 0.27713 0.28125 0.28599 Eigenvalues --- 0.28969 0.32170 0.32538 0.33686 0.33739 Eigenvalues --- 0.33768 0.33789 0.33805 0.33823 0.33858 Eigenvalues --- 0.33925 0.34162 0.34739 0.36496 0.38253 Eigenvalues --- 0.38469 0.38492 0.38504 0.40112 0.40792 Eigenvalues --- 0.41282 0.41939 0.43132 0.44195 0.45925 Eigenvalues --- 0.48975 0.49653 0.49724 0.50806 0.51801 Eigenvalues --- 0.54531 0.57072 0.58904 0.60192 0.62350 Eigenvalues --- 0.67290 0.67899 0.69083 0.76239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.43702420D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28960 0.09933 -0.00199 -0.31152 0.20178 RFO-DIIS coefs: 0.07194 0.02141 -0.20977 -0.16078 Iteration 1 RMS(Cart)= 0.05306060 RMS(Int)= 0.00068614 Iteration 2 RMS(Cart)= 0.00117299 RMS(Int)= 0.00019604 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00019604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87503 -0.00000 -0.00004 -0.00000 -0.00004 2.87499 R2 2.63708 -0.00001 -0.00006 -0.00004 -0.00010 2.63698 R3 2.73726 0.00004 0.00015 0.00011 0.00025 2.73751 R4 2.04555 -0.00000 0.00004 -0.00001 0.00002 2.04558 R5 2.05391 0.00001 0.00002 0.00002 0.00004 2.05395 R6 2.04657 0.00001 0.00002 -0.00002 -0.00000 2.04657 R7 2.04904 0.00000 0.00001 0.00000 0.00002 2.04906 R8 1.79006 0.00002 0.00006 -0.00001 0.00005 1.79011 R9 2.53989 -0.00005 0.00237 -0.00095 0.00141 2.54131 R10 2.73922 -0.00005 0.00035 -0.00040 -0.00005 2.73917 R11 1.88212 -0.00002 0.00082 -0.00042 0.00040 1.88252 R12 2.65199 0.00008 -0.00041 0.00045 0.00004 2.65203 R13 2.50906 -0.00007 -0.00037 0.00013 -0.00023 2.50882 R14 2.60820 -0.00001 0.00010 -0.00014 -0.00005 2.60815 R15 2.59595 -0.00009 0.00023 -0.00023 -0.00001 2.59594 R16 2.42330 0.00008 0.00003 0.00009 0.00011 2.42341 R17 2.59547 -0.00007 0.00004 -0.00016 -0.00012 2.59535 R18 2.01935 -0.00000 -0.00002 -0.00001 -0.00003 2.01932 R19 2.57617 0.00004 -0.00003 0.00004 0.00001 2.57618 R20 2.51640 0.00004 -0.00030 0.00023 -0.00007 2.51633 R21 2.47874 -0.00003 -0.00012 0.00006 -0.00006 2.47868 R22 2.51118 0.00001 0.00015 -0.00010 0.00004 2.51122 R23 2.03197 -0.00001 -0.00001 -0.00001 -0.00003 2.03194 R24 2.88345 0.00001 0.00025 -0.00007 0.00017 2.88363 R25 2.05328 -0.00000 0.00078 0.00014 0.00092 2.05420 R26 2.04188 0.00003 -0.00115 -0.00002 -0.00117 2.04071 R27 2.90191 0.00001 0.00020 -0.00006 0.00014 2.90206 R28 2.05119 0.00001 -0.00040 0.00003 -0.00037 2.05082 R29 2.05775 0.00001 0.00017 0.00008 0.00025 2.05799 R30 2.84214 0.00000 0.00001 -0.00001 0.00000 2.84214 R31 2.05120 0.00001 0.00009 -0.00004 0.00004 2.05125 R32 2.05555 0.00000 0.00004 -0.00001 0.00003 2.05558 R33 2.50039 0.00000 0.00008 -0.00001 0.00007 2.50045 R34 2.03614 -0.00000 0.00001 0.00000 0.00001 2.03615 R35 3.36107 0.00005 -0.00052 0.00014 -0.00038 3.36068 R36 2.03633 -0.00000 0.00002 -0.00000 0.00002 2.03635 R37 2.75630 0.00003 0.00008 -0.00004 0.00003 2.75634 R38 3.01084 0.00010 0.00035 0.00004 0.00039 3.01123 R39 3.01846 0.00004 0.00028 -0.00005 0.00024 3.01870 R40 1.79770 0.00002 0.00004 0.00000 0.00004 1.79774 R41 1.79706 0.00003 0.00005 0.00001 0.00007 1.79712 A1 1.95607 -0.00001 0.00018 -0.00013 0.00006 1.95612 A2 1.94988 0.00000 -0.00016 0.00009 -0.00006 1.94981 A3 1.91876 0.00000 -0.00002 0.00001 -0.00001 1.91875 A4 1.84393 0.00000 -0.00020 0.00019 -0.00001 1.84392 A5 1.93564 0.00000 0.00018 -0.00025 -0.00007 1.93557 A6 1.85608 -0.00000 0.00000 0.00010 0.00010 1.85617 A7 1.92489 0.00001 -0.00000 0.00007 0.00007 1.92496 A8 1.92398 0.00000 -0.00003 -0.00000 -0.00003 1.92395 A9 1.92376 -0.00001 -0.00001 -0.00006 -0.00007 1.92369 A10 1.88621 -0.00001 -0.00002 -0.00002 -0.00004 1.88617 A11 1.89799 -0.00000 0.00010 -0.00007 0.00002 1.89802 A12 1.90635 0.00000 -0.00003 0.00008 0.00005 1.90640 A13 1.91352 -0.00001 -0.00002 0.00004 0.00002 1.91354 A14 2.16335 0.00010 0.00128 -0.00027 -0.00057 2.16279 A15 2.01549 -0.00004 -0.00383 0.00032 -0.00516 2.01033 A16 2.06471 -0.00005 -0.00445 0.00048 -0.00559 2.05912 A17 2.11959 -0.00004 -0.00146 0.00001 -0.00144 2.11814 A18 2.09854 0.00003 0.00180 -0.00008 0.00172 2.10026 A19 2.06498 0.00000 -0.00038 0.00008 -0.00030 2.06467 A20 2.32043 -0.00001 -0.00022 0.00006 -0.00016 2.32027 A21 2.02914 0.00001 0.00031 -0.00003 0.00028 2.02941 A22 1.93361 0.00001 -0.00010 -0.00002 -0.00012 1.93349 A23 1.81869 -0.00001 0.00004 0.00004 0.00008 1.81877 A24 1.98644 -0.00002 -0.00000 -0.00005 -0.00005 1.98640 A25 2.18902 -0.00002 0.00002 -0.00011 -0.00009 2.18893 A26 2.10758 0.00004 -0.00001 0.00016 0.00014 2.10772 A27 2.23644 0.00001 0.00014 0.00001 0.00015 2.23660 A28 2.19974 -0.00001 -0.00011 -0.00002 -0.00013 2.19961 A29 1.84656 0.00000 0.00004 -0.00005 -0.00001 1.84654 A30 1.83947 0.00002 0.00001 0.00008 0.00010 1.83957 A31 2.20596 -0.00002 -0.00011 -0.00004 -0.00015 2.20581 A32 2.23772 -0.00000 0.00010 -0.00004 0.00005 2.23778 A33 1.94751 0.00001 -0.00001 0.00000 -0.00001 1.94749 A34 2.24773 0.00001 -0.00020 0.00019 -0.00001 2.24772 A35 2.02671 0.00000 0.00005 -0.00003 0.00002 2.02673 A36 2.00874 -0.00001 0.00014 -0.00016 -0.00002 2.00872 A37 2.07102 -0.00001 0.00039 -0.00020 0.00019 2.07121 A38 1.91717 0.00006 0.00111 -0.00005 0.00105 1.91822 A39 1.93342 -0.00006 0.00176 0.00027 0.00203 1.93545 A40 1.88749 0.00001 -0.00404 0.00010 -0.00394 1.88355 A41 1.93285 -0.00000 -0.00027 -0.00022 -0.00051 1.93234 A42 1.92332 -0.00002 0.00060 0.00000 0.00060 1.92391 A43 1.86856 0.00001 0.00076 -0.00010 0.00067 1.86923 A44 1.97618 -0.00000 0.00006 -0.00008 -0.00002 1.97615 A45 1.89806 0.00001 -0.00095 0.00017 -0.00078 1.89729 A46 1.91705 -0.00000 0.00067 -0.00004 0.00063 1.91767 A47 1.90078 0.00000 0.00117 0.00016 0.00133 1.90211 A48 1.90629 0.00001 -0.00042 -0.00022 -0.00064 1.90565 A49 1.86194 -0.00001 -0.00056 0.00002 -0.00054 1.86139 A50 1.97945 -0.00002 0.00006 -0.00002 0.00004 1.97950 A51 1.92149 0.00001 0.00005 -0.00004 0.00001 1.92149 A52 1.88959 0.00002 0.00004 0.00016 0.00020 1.88979 A53 1.92110 0.00000 -0.00002 -0.00007 -0.00009 1.92101 A54 1.88349 -0.00000 -0.00009 0.00003 -0.00006 1.88343 A55 1.86450 -0.00001 -0.00005 -0.00005 -0.00010 1.86440 A56 2.18379 -0.00001 0.00018 -0.00003 0.00015 2.18394 A57 2.02147 0.00001 -0.00002 0.00005 0.00003 2.02150 A58 2.07791 -0.00001 -0.00016 -0.00003 -0.00018 2.07773 A59 2.16695 0.00001 0.00012 0.00007 0.00019 2.16713 A60 2.10934 0.00002 -0.00013 0.00012 -0.00001 2.10933 A61 2.00646 -0.00003 0.00001 -0.00017 -0.00015 2.00631 A62 2.06542 0.00001 0.00027 0.00009 0.00036 2.06578 A63 1.78694 -0.00002 0.00005 -0.00010 -0.00005 1.78689 A64 1.82394 0.00002 0.00001 0.00003 0.00003 1.82397 A65 1.97039 0.00001 -0.00016 -0.00002 -0.00018 1.97021 A66 1.95789 -0.00002 0.00004 -0.00001 0.00003 1.95792 A67 1.83666 -0.00000 -0.00025 -0.00001 -0.00025 1.83641 A68 1.95507 -0.00003 -0.00010 -0.00018 -0.00028 1.95479 A69 1.93558 -0.00004 -0.00000 -0.00022 -0.00023 1.93536 D1 1.09778 -0.00000 0.00046 -0.00050 -0.00004 1.09774 D2 -3.10394 -0.00000 0.00042 -0.00048 -0.00006 -3.10400 D3 -0.99817 0.00000 0.00035 -0.00042 -0.00007 -0.99824 D4 -3.11978 -0.00000 0.00023 -0.00028 -0.00005 -3.11984 D5 -1.03831 0.00000 0.00018 -0.00026 -0.00008 -1.03839 D6 1.06746 0.00000 0.00012 -0.00020 -0.00009 1.06737 D7 -1.06339 -0.00000 0.00012 -0.00010 0.00002 -1.06337 D8 1.01808 -0.00000 0.00007 -0.00008 -0.00001 1.01808 D9 3.12385 0.00000 0.00000 -0.00002 -0.00001 3.12384 D10 -0.91163 -0.00002 0.00249 -0.00142 0.00108 -0.91055 D11 -3.03905 -0.00002 0.00271 -0.00158 0.00113 -3.03792 D12 1.24007 -0.00002 0.00273 -0.00168 0.00106 1.24112 D13 -1.61714 0.00001 -0.00392 0.00079 -0.00313 -1.62027 D14 1.48764 -0.00001 -0.00119 -0.00142 -0.00261 1.48503 D15 0.51426 0.00001 -0.00391 0.00081 -0.00310 0.51115 D16 -2.66415 -0.00002 -0.00119 -0.00140 -0.00259 -2.66673 D17 2.57242 0.00001 -0.00380 0.00066 -0.00314 2.56928 D18 -0.60599 -0.00001 -0.00108 -0.00154 -0.00262 -0.60861 D19 2.99586 0.00002 -0.02058 0.00116 -0.01935 2.97651 D20 -0.15952 0.00000 -0.02370 0.00209 -0.02155 -0.18106 D21 0.15906 -0.00003 0.02230 -0.00090 0.02133 0.18039 D22 -2.99631 -0.00004 0.01918 0.00003 0.01913 -2.97718 D23 2.84291 -0.00003 -0.05108 -0.00158 -0.05277 2.79014 D24 -1.29942 -0.00004 -0.04952 -0.00171 -0.05133 -1.35075 D25 0.74325 -0.00005 -0.04999 -0.00162 -0.05172 0.69153 D26 -0.61144 0.00002 -0.09501 0.00051 -0.09440 -0.70584 D27 1.52942 0.00001 -0.09345 0.00037 -0.09295 1.43646 D28 -2.71110 -0.00000 -0.09392 0.00047 -0.09335 -2.80445 D29 -0.02720 -0.00001 -0.00470 0.00108 -0.00361 -0.03080 D30 3.11894 -0.00001 -0.00345 0.00044 -0.00300 3.11594 D31 3.12792 0.00001 -0.00163 0.00017 -0.00147 3.12645 D32 -0.00913 0.00001 -0.00039 -0.00047 -0.00086 -0.00999 D33 -3.11927 0.00001 0.00395 -0.00047 0.00349 -3.11578 D34 0.00897 -0.00001 0.00091 0.00043 0.00135 0.01031 D35 -3.13743 -0.00001 0.00067 -0.00021 0.00047 -3.13697 D36 -0.00020 -0.00001 -0.00052 0.00041 -0.00011 -0.00031 D37 3.14083 0.00000 -0.00041 -0.00010 -0.00051 3.14032 D38 0.00718 0.00000 -0.00036 0.00031 -0.00005 0.00714 D39 0.00279 -0.00000 0.00056 -0.00060 -0.00004 0.00275 D40 -3.13085 -0.00000 0.00062 -0.00019 0.00043 -3.13043 D41 -0.00259 0.00001 0.00028 -0.00005 0.00023 -0.00236 D42 -3.12572 -0.00000 0.00003 -0.00025 -0.00022 -3.12594 D43 3.11505 -0.00004 0.00234 -0.00217 0.00018 3.11522 D44 0.00439 -0.00002 0.00006 -0.00031 -0.00026 0.00413 D45 -0.04405 -0.00002 0.00257 -0.00198 0.00060 -0.04345 D46 3.12848 0.00000 0.00029 -0.00013 0.00016 3.12864 D47 -3.11559 0.00003 -0.00260 0.00233 -0.00026 -3.11586 D48 0.01785 0.00003 -0.00266 0.00192 -0.00074 0.01712 D49 -0.00409 0.00001 -0.00037 0.00053 0.00016 -0.00393 D50 3.12936 0.00001 -0.00043 0.00012 -0.00031 3.12905 D51 -0.00435 -0.00001 0.00050 -0.00008 0.00041 -0.00393 D52 -3.13618 -0.00001 0.00057 0.00041 0.00098 -3.13520 D53 0.00404 0.00001 0.00011 0.00003 0.00014 0.00417 D54 3.14121 -0.00002 0.00001 -0.00053 -0.00052 3.14069 D55 -0.00682 -0.00001 -0.00083 -0.00022 -0.00105 -0.00787 D56 3.13915 0.00003 -0.00074 0.00034 -0.00040 3.13876 D57 -3.12280 -0.00002 -0.00233 -0.00067 -0.00300 -3.12580 D58 -1.00743 -0.00002 -0.00148 -0.00040 -0.00188 -1.00931 D59 1.02424 -0.00003 -0.00232 -0.00030 -0.00262 1.02162 D60 1.01919 0.00001 -0.00511 -0.00083 -0.00594 1.01325 D61 3.13456 0.00001 -0.00426 -0.00056 -0.00482 3.12974 D62 -1.11695 0.00001 -0.00510 -0.00046 -0.00556 -1.12252 D63 -1.04500 0.00001 -0.00626 -0.00057 -0.00683 -1.05182 D64 1.07037 0.00002 -0.00541 -0.00030 -0.00571 1.06467 D65 3.10205 0.00001 -0.00625 -0.00020 -0.00645 3.09560 D66 -1.19093 -0.00000 -0.00139 0.00026 -0.00113 -1.19206 D67 0.97018 -0.00000 -0.00133 0.00012 -0.00121 0.96897 D68 3.00254 0.00000 -0.00134 0.00013 -0.00121 3.00133 D69 2.97842 -0.00001 -0.00105 -0.00002 -0.00107 2.97735 D70 -1.14366 -0.00001 -0.00099 -0.00016 -0.00115 -1.14480 D71 0.88871 -0.00000 -0.00100 -0.00015 -0.00115 0.88756 D72 0.95118 -0.00000 -0.00079 -0.00001 -0.00081 0.95038 D73 3.11230 -0.00000 -0.00073 -0.00015 -0.00088 3.11141 D74 -1.13852 0.00000 -0.00075 -0.00014 -0.00089 -1.13941 D75 2.16707 0.00000 0.00026 -0.00022 0.00004 2.16711 D76 -0.97873 0.00000 0.00031 -0.00007 0.00025 -0.97848 D77 0.00574 -0.00000 0.00016 -0.00010 0.00007 0.00581 D78 -3.14005 -0.00000 0.00022 0.00005 0.00027 -3.13978 D79 -2.02293 0.00001 0.00029 -0.00002 0.00027 -2.02266 D80 1.11446 0.00001 0.00034 0.00014 0.00048 1.11494 D81 3.09838 0.00002 0.00041 0.00064 0.00104 3.09942 D82 -0.00993 -0.00000 0.00045 -0.00013 0.00031 -0.00962 D83 -0.03888 0.00002 0.00035 0.00048 0.00083 -0.03805 D84 3.13599 -0.00000 0.00039 -0.00029 0.00010 3.13609 D85 -2.02288 -0.00002 -0.00157 -0.00026 -0.00183 -2.02471 D86 2.08182 -0.00002 -0.00157 -0.00022 -0.00179 2.08003 D87 0.16978 -0.00001 -0.00132 -0.00018 -0.00151 0.16827 D88 1.08720 0.00000 -0.00162 0.00047 -0.00114 1.08606 D89 -1.09129 0.00000 -0.00161 0.00052 -0.00110 -1.09238 D90 -3.00333 0.00000 -0.00136 0.00055 -0.00081 -3.00414 D91 2.59840 -0.00002 0.00065 -0.00100 -0.00035 2.59805 D92 0.35847 -0.00002 0.00038 -0.00103 -0.00065 0.35782 D93 -1.78241 -0.00000 0.00060 -0.00101 -0.00041 -1.78282 D94 -2.31493 -0.00001 -0.00136 -0.00022 -0.00158 -2.31651 D95 -0.05618 0.00000 -0.00098 -0.00009 -0.00107 -0.05725 D96 2.09273 -0.00000 -0.00133 -0.00012 -0.00145 2.09128 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.224649 0.001800 NO RMS Displacement 0.052981 0.001200 NO Predicted change in Energy=-4.917975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.639231 -4.186632 2.099610 2 6 0 7.766442 -3.404580 2.757170 3 8 0 6.139651 -5.187899 2.933342 4 7 0 2.612893 -0.402265 -0.190587 5 6 0 3.778896 -1.071417 -0.224706 6 6 0 4.160961 -1.926756 0.820249 7 7 0 3.573152 -2.262695 2.022959 8 6 0 4.396898 -3.088384 2.556125 9 7 0 5.508024 -3.336996 1.788126 10 6 0 5.358235 -2.581694 0.663158 11 7 0 6.186098 -2.476165 -0.374447 12 6 0 5.722103 -1.648027 -1.279626 13 7 0 4.592153 -0.948759 -1.266877 14 1 0 6.977481 -4.600886 1.158479 15 1 0 8.610338 -4.058662 2.960578 16 1 0 8.105672 -2.612865 2.100666 17 6 0 2.249629 0.638298 -1.132041 18 1 0 2.132570 -0.431805 0.681657 19 1 0 4.264048 -3.574139 3.498598 20 1 0 6.335605 -1.507300 -2.151401 21 1 0 7.427134 -2.972505 3.692006 22 1 0 6.853105 -5.726348 3.247043 23 6 0 0.735743 0.829740 -1.136231 24 6 0 0.263870 1.903697 -2.127358 25 6 0 0.674138 3.297449 -1.738582 26 6 0 1.366515 4.128014 -2.501203 27 15 0 1.785406 5.793644 -2.039794 28 1 0 2.754464 1.570841 -0.892986 29 1 0 2.590363 0.334612 -2.110741 30 1 0 0.266111 -0.115246 -1.389626 31 1 0 0.392747 1.090345 -0.136004 32 1 0 0.623966 1.674185 -3.125310 33 1 0 -0.822658 1.874486 -2.170289 34 1 0 0.364482 3.621790 -0.758845 35 1 0 1.695321 3.832137 -3.483826 36 8 0 1.234905 6.890295 -2.828332 37 8 0 3.378503 5.760953 -2.051224 38 8 0 1.379145 5.896002 -0.498288 39 1 0 0.881129 6.688672 -0.330808 40 1 0 3.750531 6.602867 -2.291631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521380 0.000000 3 O 1.395430 2.420272 0.000000 4 N 5.981457 6.652987 6.715597 0.000000 5 C 4.825818 5.498704 5.700162 1.344802 0.000000 6 C 3.589655 4.351450 4.360668 2.396326 1.403392 7 N 3.620531 4.407567 3.996565 3.046815 2.552150 8 C 2.538229 3.390313 2.754531 4.235840 3.490430 9 N 1.448630 2.458468 2.266344 4.572717 3.489158 10 C 2.506026 3.295677 3.543536 3.607727 2.358717 11 N 3.041707 3.628562 4.277514 4.135536 2.791121 12 C 4.324913 4.853917 5.518527 3.522090 2.285035 13 N 5.099762 5.683319 6.164973 2.318303 1.327612 14 H 1.082473 2.146956 2.048581 6.204678 4.959970 15 H 2.154741 1.086904 2.716655 7.698599 6.512488 16 H 2.151092 1.082999 3.345055 6.348796 5.148243 17 C 7.279568 7.868039 8.099641 1.449506 2.466788 18 H 6.034840 6.699675 6.614167 0.996189 1.985192 19 H 2.823793 3.584024 2.538035 5.137819 4.512425 20 H 5.034094 5.453534 6.280113 4.350228 3.230930 21 H 2.151887 1.084314 2.672293 6.697580 5.680176 22 H 1.932116 2.542591 0.947287 7.625127 6.570554 23 C 8.395583 9.083983 9.054039 2.436343 3.702169 24 C 9.777759 10.407929 10.508387 3.819221 4.982649 25 C 10.311426 10.743823 11.122042 4.454541 5.569410 26 C 10.867490 11.195960 11.794208 5.236013 6.167342 27 P 11.844838 11.974597 12.817403 6.518711 7.375474 28 H 7.562773 7.949740 8.472358 2.099179 2.911630 29 H 7.386611 8.029315 8.278789 2.056815 2.635651 30 H 8.328721 9.179902 8.883599 2.650936 3.822429 31 H 8.477205 9.107479 9.047880 2.675801 4.018344 32 H 9.891024 10.555206 10.687293 4.108537 5.089737 33 H 10.518981 11.221454 11.153389 4.572289 5.799823 34 H 10.417038 10.794500 11.162233 4.644490 5.828355 35 H 10.950692 11.321599 11.928670 5.442198 6.245638 36 O 13.273645 13.410565 14.252586 7.876419 8.754406 37 O 11.261271 11.241959 12.342901 6.483316 7.083627 38 O 11.665208 11.742929 12.541586 6.425339 7.374184 39 H 12.543321 12.602256 13.392523 7.300688 8.284159 40 H 12.001703 11.906592 13.116036 7.401384 7.947807 6 7 8 9 10 6 C 0.000000 7 N 1.380176 0.000000 8 C 2.101978 1.282415 0.000000 9 N 2.177187 2.225534 1.373402 0.000000 10 C 1.373712 2.266570 2.182710 1.363257 0.000000 11 N 2.414607 3.552550 3.487736 2.424363 1.331585 12 C 2.631412 3.987840 4.306249 3.508496 2.185988 13 N 2.344888 3.686165 4.385369 3.984412 2.641665 14 H 3.898481 4.219470 3.301588 2.037934 2.635231 15 H 5.378009 5.429353 4.342591 3.394083 4.246852 16 H 4.203684 4.546691 3.766771 2.714742 3.100937 17 C 3.747550 4.485699 5.665818 5.911639 4.822294 18 H 2.523580 2.688219 3.962098 4.588910 3.876503 19 H 3.146116 2.091586 1.068579 2.128245 3.197172 20 H 3.706174 5.062317 5.330967 4.421827 3.167226 21 H 4.473082 4.259428 3.238206 2.727745 3.688766 22 H 5.251082 4.924771 3.670037 3.105911 4.335891 23 C 4.812297 5.253049 6.510702 6.977695 6.020225 24 C 6.208709 6.747984 7.996112 8.384332 7.338818 25 C 6.782173 7.312227 8.548819 8.934203 7.891352 26 C 7.449914 8.135014 9.318594 9.553890 8.424203 27 P 8.568996 9.198184 10.335995 10.577308 9.498281 28 H 4.140845 4.885589 6.025142 6.233564 5.142446 29 H 4.021352 4.979895 6.063012 6.098739 4.884718 30 H 4.830629 5.214767 6.439868 6.924987 6.018888 31 H 4.921053 5.100880 6.382990 7.033469 6.227247 32 H 6.406602 7.120491 8.318400 8.550311 7.407989 33 H 6.944726 7.350016 8.614688 9.105281 8.129539 34 H 6.906023 7.256801 8.501520 9.020410 8.089677 35 H 7.600612 8.426025 9.574609 9.681253 8.470634 36 O 9.980699 10.619777 11.771348 12.007028 10.904629 37 O 8.243693 9.000877 10.028737 10.101889 8.993719 38 O 8.406699 8.816728 9.957684 10.369359 9.436813 39 H 9.290201 9.639200 10.783591 11.243312 10.342733 40 H 9.088825 9.861305 10.855362 10.887336 9.781189 11 12 13 14 15 11 N 0.000000 12 C 1.311660 0.000000 13 N 2.381188 1.328880 0.000000 14 H 2.736895 4.029852 4.991009 0.000000 15 H 4.416292 5.668544 6.609742 2.491544 0.000000 16 H 3.135225 4.247197 5.143385 2.472400 1.756265 17 C 5.076378 4.160184 2.832728 7.419442 8.903347 18 H 4.661099 4.267384 3.180185 6.409505 7.765890 19 H 4.460975 5.354180 5.450690 3.727343 4.406185 20 H 2.029438 1.075259 2.033217 4.575761 6.149488 21 H 4.280486 5.420193 6.059965 3.045089 1.764850 22 H 4.911597 6.196983 6.950736 2.375760 2.439489 23 C 6.419944 5.569890 4.248768 8.585842 10.133586 24 C 7.571569 6.567015 5.254614 9.908526 11.449906 25 C 8.097973 7.081689 5.796864 10.512316 11.797362 26 C 8.447878 7.336624 6.140190 11.003178 12.219889 27 P 9.514684 8.453041 7.344061 12.051259 12.986584 28 H 5.331346 4.395166 3.140905 7.754521 8.990691 29 H 4.883082 3.798605 2.523155 7.368429 9.014390 30 H 6.453741 5.668277 4.407318 8.465004 10.202987 31 H 6.807331 6.099884 4.803315 8.799121 10.179877 32 H 7.465250 6.358824 5.106870 9.904268 11.562254 33 H 8.442504 7.485671 6.173091 10.670207 12.268230 34 H 8.439433 7.533013 6.246697 10.724752 11.866659 35 H 8.344458 7.148823 6.013607 10.980350 12.313104 36 O 10.875037 9.769155 8.669489 13.450617 14.414859 37 O 8.862521 7.809021 6.863555 11.429023 12.203078 38 O 9.654808 8.739803 7.600323 12.011283 12.780816 39 H 10.589562 9.686890 8.542733 12.916564 13.641081 40 H 9.593561 8.543331 7.667171 12.158971 12.840235 16 17 18 19 20 16 H 0.000000 17 C 7.437317 0.000000 18 H 6.515255 2.109106 0.000000 19 H 4.199564 6.576118 4.727855 0.000000 20 H 4.736611 4.726296 5.181545 6.362834 0.000000 21 H 1.766952 7.944550 6.599224 3.225598 6.122391 22 H 3.546391 8.993169 7.542999 3.376167 6.871054 23 C 8.754706 1.525949 2.616742 7.302378 6.152298 24 C 9.988461 2.556389 4.103313 8.812461 6.964297 25 C 10.242037 3.149785 4.678880 9.355972 7.436950 26 C 10.584559 3.851313 5.613323 10.184128 7.521368 27 P 11.303033 5.255199 6.803164 11.161219 8.603519 28 H 7.422989 1.087034 2.622374 6.930777 4.887037 29 H 7.539376 1.079898 2.931631 7.038767 4.173862 30 H 8.937503 2.137411 2.806082 7.200151 6.273505 31 H 8.843397 2.155098 2.452039 7.067865 6.791697 32 H 10.082933 2.772898 4.604789 9.201698 6.610080 33 H 10.867035 3.470601 4.710197 9.364741 7.916916 34 H 10.342811 3.548843 4.651109 9.225715 7.993815 35 H 10.668514 4.004842 5.976926 10.497882 7.198414 36 O 12.720555 6.557022 8.169394 12.598021 9.848603 37 O 10.474022 5.325491 6.882678 10.896268 7.847419 38 O 11.153544 5.366828 6.480823 10.676204 9.061355 39 H 12.026000 6.254742 7.300164 11.464457 10.011984 40 H 11.099065 6.258869 7.806719 11.720149 8.513347 21 22 23 24 25 21 H 0.000000 22 H 2.848008 0.000000 23 C 9.085353 9.980857 0.000000 24 C 10.438136 11.424525 1.535701 0.000000 25 C 10.696100 12.019359 2.540907 1.503998 0.000000 26 C 11.202871 12.659126 3.624863 2.510612 1.323184 27 P 11.896554 13.650730 5.153500 4.177850 2.748934 28 H 7.968562 9.337434 2.164171 2.799558 2.832660 29 H 8.246408 9.143963 2.152775 2.806221 3.548073 30 H 9.234022 9.816907 1.085247 2.149508 3.454670 31 H 8.980145 9.982412 1.089043 2.154910 2.742033 32 H 10.693484 11.583477 2.163797 1.085474 2.135536 33 H 11.221359 12.084598 2.142285 1.087768 2.109879 34 H 10.638414 12.063874 2.841795 2.198817 1.077483 35 H 11.430197 12.777792 3.930189 2.758250 2.091551 36 O 13.346660 15.088209 6.312108 5.128396 3.796125 37 O 11.209344 13.118788 5.669062 4.958343 3.671538 38 O 11.523331 13.381733 5.146645 4.453786 2.964430 39 H 12.343887 14.233701 5.915820 5.148261 3.677644 40 H 11.874725 13.867676 6.614597 5.853716 4.549269 26 27 28 29 30 26 C 0.000000 27 P 1.778396 0.000000 28 H 3.324440 4.481775 0.000000 29 H 4.005018 5.518517 1.743020 0.000000 30 H 4.522361 6.135631 3.046546 2.474779 0.000000 31 H 3.971123 5.261648 2.526184 3.049629 1.743862 32 H 2.638591 4.415567 3.087551 2.586605 2.518476 33 H 3.159172 4.709440 3.810447 3.744793 2.398726 34 H 2.072715 2.894272 3.152206 4.193771 3.791174 35 H 1.077592 2.437387 3.598291 3.862531 4.691498 36 O 2.784697 1.458591 5.860991 6.732696 7.217067 37 O 2.630033 1.593473 4.391809 5.483602 6.682396 38 O 2.671631 1.597425 4.555690 5.915752 6.178061 39 H 3.391635 2.130593 5.478834 6.816431 6.913223 40 H 3.442725 2.140088 5.316921 6.377283 7.621538 31 32 33 34 35 31 H 0.000000 32 H 3.054551 0.000000 33 H 2.496078 1.744966 0.000000 34 H 2.607095 3.075818 2.540580 0.000000 35 H 4.519075 2.435794 3.449347 3.039886 0.000000 36 O 6.449596 5.260157 5.461220 3.965292 3.161327 37 O 5.864929 5.044087 5.724383 3.915430 2.933562 38 O 4.919204 5.029441 4.880176 2.503892 3.643206 39 H 5.622964 5.746343 5.427980 3.139412 4.331769 40 H 6.805097 5.895959 6.579237 4.764618 3.649954 36 37 38 39 40 36 O 0.000000 37 O 2.544469 0.000000 38 O 2.537426 2.535209 0.000000 39 H 2.530501 3.171336 0.950997 0.000000 40 H 2.588250 0.951325 3.056012 3.476443 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.078179 -0.666249 0.145394 2 6 0 -6.144396 -2.052252 0.769260 3 8 0 -7.000046 0.211136 0.717742 4 7 0 -0.401230 1.209835 -0.028899 5 6 0 -1.438237 0.493638 -0.498122 6 6 0 -2.688809 0.516009 0.138337 7 7 0 -3.154560 1.146574 1.274271 8 6 0 -4.382132 0.784327 1.354467 9 7 0 -4.780840 -0.051986 0.340640 10 6 0 -3.682703 -0.229787 -0.447365 11 7 0 -3.569735 -0.971056 -1.547764 12 6 0 -2.357695 -0.913646 -2.045874 13 7 0 -1.303207 -0.242555 -1.594635 14 1 0 -6.224412 -0.735870 -0.924894 15 1 0 -7.118545 -2.499948 0.590477 16 1 0 -5.392830 -2.696827 0.330446 17 6 0 0.957676 1.080414 -0.516437 18 1 0 -0.538366 1.614866 0.870843 19 1 0 -5.070654 1.092830 2.111186 20 1 0 -2.184805 -1.488279 -2.938112 21 1 0 -5.980639 -1.989781 1.839315 22 1 0 -7.862903 -0.179522 0.703006 23 6 0 1.759230 2.328515 -0.158283 24 6 0 3.209851 2.281325 -0.660129 25 6 0 4.052516 1.253145 0.043271 26 6 0 4.725241 0.282479 -0.553441 27 15 0 5.763684 -0.883065 0.298519 28 1 0 1.431590 0.189798 -0.111653 29 1 0 0.915809 0.958379 -1.588600 30 1 0 1.265272 3.194389 -0.587270 31 1 0 1.758485 2.471854 0.921286 32 1 0 3.228348 2.108270 -1.731559 33 1 0 3.661259 3.256432 -0.490908 34 1 0 4.097998 1.338039 1.116441 35 1 0 4.696330 0.167482 -1.624489 36 8 0 7.193049 -0.879079 0.008023 37 8 0 5.066059 -2.274699 -0.041822 38 8 0 5.462233 -0.630451 1.846771 39 1 0 6.270613 -0.567105 2.343665 40 1 0 5.694668 -2.987477 -0.084451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6477067 0.0723936 0.0704196 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.5076325409 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.50D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999880 -0.015504 -0.000714 0.000232 Ang= -1.78 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40033220 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052192 0.000027969 0.000016882 2 6 -0.000009661 0.000022999 0.000000812 3 8 -0.000007047 0.000026309 0.000034971 4 7 0.000337257 0.000726060 0.000342534 5 6 0.000231136 -0.000168808 -0.000098547 6 6 0.000035433 -0.000017750 -0.000006162 7 7 -0.000025165 0.000038700 0.000026122 8 6 0.000048052 0.000025302 -0.000022662 9 7 -0.000088266 -0.000137415 -0.000076130 10 6 0.000023715 0.000070656 0.000045369 11 7 -0.000010308 0.000018574 -0.000034826 12 6 0.000029398 -0.000029169 0.000010916 13 7 -0.000015534 -0.000179202 0.000048062 14 1 0.000003995 0.000004110 0.000001537 15 1 -0.000006309 -0.000000105 -0.000000316 16 1 0.000005741 0.000001860 0.000002089 17 6 -0.000278512 -0.000159926 -0.000179663 18 1 -0.000240099 -0.000225194 -0.000052809 19 1 -0.000017888 -0.000004906 -0.000003000 20 1 -0.000002133 0.000007374 0.000007375 21 1 0.000003361 -0.000006147 -0.000000749 22 1 -0.000010655 -0.000008665 -0.000030821 23 6 -0.000071010 0.000224191 0.000059700 24 6 -0.000011711 -0.000059229 -0.000042392 25 6 0.000011968 -0.000023505 0.000029435 26 6 -0.000067174 -0.000098058 -0.000071024 27 15 0.000006520 0.000097778 0.000066173 28 1 0.000016621 -0.000212405 0.000161299 29 1 -0.000013780 0.000077727 -0.000143130 30 1 -0.000029386 -0.000005221 -0.000014208 31 1 0.000060722 -0.000077405 -0.000024658 32 1 -0.000001012 0.000017710 -0.000023451 33 1 -0.000002056 0.000013768 -0.000012188 34 1 -0.000004830 0.000004416 -0.000001232 35 1 0.000010770 0.000009436 0.000004538 36 8 0.000005754 0.000001595 0.000011282 37 8 0.000051694 0.000004337 0.000021443 38 8 -0.000004911 0.000008055 -0.000017825 39 1 -0.000003525 -0.000006523 -0.000008342 40 1 -0.000013358 -0.000009291 -0.000026403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726060 RMS 0.000108226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363563 RMS 0.000056212 Search for a local minimum. Step number 44 out of a maximum of 216 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 31 37 39 40 41 42 43 44 DE= 9.05D-06 DEPred=-4.92D-06 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.91D-01 DXMaxT set to 1.43D-01 ITU= -1 1 1 -1 1 0 0 -1 0 -1 0 -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 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00042 0.00094 0.00109 0.00208 0.00245 Eigenvalues --- 0.00260 0.00301 0.00321 0.00404 0.01091 Eigenvalues --- 0.01354 0.01712 0.01853 0.02046 0.02117 Eigenvalues --- 0.02223 0.02421 0.02508 0.02741 0.03084 Eigenvalues --- 0.03155 0.03263 0.03426 0.03739 0.04021 Eigenvalues --- 0.04739 0.04961 0.05180 0.05383 0.05461 Eigenvalues --- 0.05612 0.05637 0.05696 0.06465 0.07630 Eigenvalues --- 0.08378 0.08586 0.09436 0.09634 0.10199 Eigenvalues --- 0.11931 0.12307 0.12953 0.13262 0.14682 Eigenvalues --- 0.15185 0.15492 0.15639 0.15896 0.15969 Eigenvalues --- 0.15993 0.16004 0.16080 0.16134 0.16298 Eigenvalues --- 0.16652 0.18831 0.19170 0.20163 0.20548 Eigenvalues --- 0.21148 0.21746 0.22038 0.22067 0.22519 Eigenvalues --- 0.22872 0.23227 0.24350 0.24667 0.25015 Eigenvalues --- 0.26081 0.26760 0.27721 0.28132 0.28743 Eigenvalues --- 0.28979 0.32454 0.32622 0.33686 0.33757 Eigenvalues --- 0.33770 0.33803 0.33822 0.33842 0.33871 Eigenvalues --- 0.33930 0.34195 0.34732 0.37528 0.38260 Eigenvalues --- 0.38468 0.38490 0.38501 0.40450 0.40770 Eigenvalues --- 0.41290 0.41766 0.43351 0.44244 0.46074 Eigenvalues --- 0.48547 0.49645 0.49716 0.50753 0.52102 Eigenvalues --- 0.54306 0.57535 0.58222 0.60109 0.62314 Eigenvalues --- 0.67384 0.68066 0.69190 0.76968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.28213172D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49155 0.03961 0.46884 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03627234 RMS(Int)= 0.00031991 Iteration 2 RMS(Cart)= 0.00066360 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87499 0.00001 0.00002 -0.00001 0.00001 2.87500 R2 2.63698 -0.00000 0.00010 0.00001 0.00011 2.63709 R3 2.73751 -0.00001 -0.00019 0.00004 -0.00016 2.73736 R4 2.04558 -0.00000 0.00000 0.00001 0.00001 2.04559 R5 2.05395 -0.00000 -0.00005 0.00005 -0.00000 2.05395 R6 2.04657 0.00000 -0.00003 0.00004 0.00001 2.04658 R7 2.04906 -0.00000 -0.00001 0.00000 -0.00001 2.04905 R8 1.79011 -0.00001 -0.00003 0.00005 0.00002 1.79013 R9 2.54131 0.00036 -0.00172 0.00059 -0.00113 2.54017 R10 2.73917 0.00008 -0.00023 0.00013 -0.00010 2.73907 R11 1.88252 0.00008 -0.00052 0.00026 -0.00026 1.88227 R12 2.65203 -0.00002 0.00004 0.00005 0.00009 2.65212 R13 2.50882 -0.00004 0.00071 -0.00055 0.00015 2.50898 R14 2.60815 -0.00000 -0.00001 0.00003 0.00002 2.60817 R15 2.59594 -0.00001 0.00012 -0.00022 -0.00010 2.59584 R16 2.42341 -0.00000 -0.00016 0.00022 0.00006 2.42347 R17 2.59535 -0.00001 0.00012 -0.00021 -0.00010 2.59526 R18 2.01932 0.00000 0.00003 -0.00001 0.00003 2.01935 R19 2.57618 -0.00002 0.00001 0.00017 0.00018 2.57636 R20 2.51633 -0.00000 0.00001 0.00002 0.00004 2.51637 R21 2.47868 -0.00005 0.00032 -0.00027 0.00005 2.47873 R22 2.51122 0.00000 -0.00030 0.00027 -0.00003 2.51119 R23 2.03194 -0.00001 0.00004 -0.00005 -0.00001 2.03193 R24 2.88363 0.00007 -0.00015 0.00015 0.00000 2.88363 R25 2.05420 -0.00014 -0.00062 -0.00028 -0.00090 2.05330 R26 2.04071 0.00010 0.00075 0.00030 0.00105 2.04176 R27 2.90206 0.00002 -0.00013 0.00013 -0.00000 2.90205 R28 2.05082 0.00002 0.00029 0.00005 0.00034 2.05116 R29 2.05799 -0.00006 -0.00017 -0.00007 -0.00024 2.05775 R30 2.84214 -0.00001 -0.00006 0.00001 -0.00004 2.84210 R31 2.05125 0.00002 -0.00007 0.00008 0.00001 2.05126 R32 2.05558 0.00000 -0.00000 -0.00000 -0.00000 2.05558 R33 2.50045 0.00001 -0.00001 -0.00002 -0.00003 2.50042 R34 2.03615 0.00000 0.00000 -0.00002 -0.00002 2.03613 R35 3.36068 0.00011 -0.00011 -0.00021 -0.00031 3.36037 R36 2.03635 -0.00000 -0.00000 0.00001 0.00001 2.03636 R37 2.75634 -0.00001 -0.00009 0.00015 0.00006 2.75640 R38 3.01123 0.00004 -0.00060 0.00054 -0.00006 3.01117 R39 3.01870 -0.00002 0.00004 0.00020 0.00024 3.01893 R40 1.79774 -0.00001 -0.00002 0.00004 0.00002 1.79776 R41 1.79712 -0.00001 -0.00005 0.00004 -0.00001 1.79711 A1 1.95612 0.00001 -0.00023 0.00013 -0.00010 1.95602 A2 1.94981 0.00000 0.00008 -0.00014 -0.00006 1.94975 A3 1.91875 0.00000 0.00009 0.00004 0.00013 1.91888 A4 1.84392 -0.00002 0.00026 -0.00026 0.00000 1.84393 A5 1.93557 0.00000 -0.00026 0.00041 0.00016 1.93573 A6 1.85617 0.00000 0.00008 -0.00021 -0.00013 1.85604 A7 1.92496 -0.00001 -0.00014 0.00000 -0.00014 1.92482 A8 1.92395 0.00001 0.00006 0.00010 0.00017 1.92412 A9 1.92369 0.00000 0.00009 -0.00009 0.00000 1.92369 A10 1.88617 -0.00000 0.00011 -0.00003 0.00007 1.88625 A11 1.89802 -0.00000 -0.00011 -0.00001 -0.00012 1.89790 A12 1.90640 -0.00000 -0.00002 0.00003 0.00002 1.90642 A13 1.91354 -0.00001 0.00001 -0.00010 -0.00009 1.91346 A14 2.16279 0.00025 0.00010 0.00257 0.00271 2.16550 A15 2.01033 -0.00008 0.00423 0.00018 0.00445 2.01477 A16 2.05912 -0.00011 0.00448 0.00018 0.00470 2.06382 A17 2.11814 -0.00011 0.00122 -0.00045 0.00078 2.11892 A18 2.10026 0.00017 -0.00123 0.00038 -0.00084 2.09942 A19 2.06467 -0.00006 0.00005 0.00001 0.00007 2.06474 A20 2.32027 -0.00004 0.00009 -0.00015 -0.00005 2.32022 A21 2.02941 0.00002 -0.00006 -0.00004 -0.00010 2.02932 A22 1.93349 0.00002 -0.00003 0.00019 0.00015 1.93365 A23 1.81877 -0.00003 0.00006 -0.00012 -0.00006 1.81871 A24 1.98640 0.00002 0.00001 -0.00005 -0.00004 1.98636 A25 2.18893 -0.00002 0.00012 -0.00021 -0.00009 2.18883 A26 2.10772 0.00000 -0.00014 0.00027 0.00013 2.10785 A27 2.23660 0.00000 -0.00022 -0.00000 -0.00022 2.23637 A28 2.19961 0.00000 0.00029 -0.00020 0.00010 2.19971 A29 1.84654 -0.00000 -0.00002 0.00013 0.00010 1.84665 A30 1.83957 -0.00001 -0.00002 -0.00015 -0.00016 1.83940 A31 2.20581 0.00001 0.00008 0.00002 0.00010 2.20590 A32 2.23778 -0.00000 -0.00006 0.00014 0.00007 2.23785 A33 1.94749 -0.00002 -0.00006 0.00006 0.00000 1.94750 A34 2.24772 -0.00001 0.00019 -0.00020 -0.00002 2.24771 A35 2.02673 0.00001 -0.00021 0.00018 -0.00003 2.02670 A36 2.00872 0.00000 0.00003 0.00002 0.00005 2.00877 A37 2.07121 0.00006 -0.00021 0.00017 -0.00004 2.07116 A38 1.91822 0.00020 -0.00069 0.00059 -0.00009 1.91813 A39 1.93545 -0.00027 -0.00126 -0.00158 -0.00284 1.93261 A40 1.88355 0.00009 0.00253 0.00090 0.00343 1.88699 A41 1.93234 0.00004 0.00025 0.00002 0.00027 1.93261 A42 1.92391 -0.00011 -0.00034 0.00004 -0.00029 1.92362 A43 1.86923 0.00004 -0.00043 0.00003 -0.00040 1.86883 A44 1.97615 0.00002 -0.00007 0.00016 0.00010 1.97625 A45 1.89729 0.00002 0.00076 -0.00013 0.00063 1.89791 A46 1.91767 -0.00005 -0.00056 -0.00002 -0.00059 1.91709 A47 1.90211 -0.00004 -0.00082 -0.00037 -0.00118 1.90093 A48 1.90565 0.00006 0.00026 0.00058 0.00084 1.90649 A49 1.86139 -0.00001 0.00046 -0.00026 0.00020 1.86159 A50 1.97950 -0.00004 -0.00004 -0.00011 -0.00015 1.97934 A51 1.92149 0.00003 -0.00012 0.00028 0.00016 1.92165 A52 1.88979 0.00002 -0.00010 0.00001 -0.00010 1.88969 A53 1.92101 0.00000 -0.00005 0.00016 0.00011 1.92112 A54 1.88343 0.00000 0.00020 -0.00022 -0.00002 1.88340 A55 1.86440 -0.00001 0.00013 -0.00012 0.00001 1.86440 A56 2.18394 0.00000 -0.00007 -0.00002 -0.00009 2.18385 A57 2.02150 0.00000 -0.00009 0.00015 0.00007 2.02157 A58 2.07773 -0.00000 0.00016 -0.00014 0.00002 2.07775 A59 2.16713 -0.00001 -0.00005 0.00007 0.00002 2.16716 A60 2.10933 0.00002 -0.00015 0.00014 -0.00001 2.10932 A61 2.00631 -0.00001 0.00017 -0.00020 -0.00003 2.00628 A62 2.06578 0.00000 -0.00084 0.00051 -0.00034 2.06544 A63 1.78689 -0.00000 0.00005 -0.00026 -0.00020 1.78668 A64 1.82397 0.00001 0.00069 -0.00012 0.00057 1.82454 A65 1.97021 -0.00001 0.00088 -0.00048 0.00040 1.97061 A66 1.95792 -0.00001 -0.00012 -0.00050 -0.00063 1.95729 A67 1.83641 0.00002 -0.00066 0.00097 0.00031 1.83672 A68 1.95479 -0.00002 0.00065 -0.00054 0.00011 1.95490 A69 1.93536 -0.00001 0.00005 -0.00077 -0.00073 1.93463 D1 1.09774 0.00001 -0.00053 0.00070 0.00017 1.09791 D2 -3.10400 0.00001 -0.00045 0.00072 0.00028 -3.10372 D3 -0.99824 0.00001 -0.00036 0.00077 0.00041 -0.99783 D4 -3.11984 -0.00001 -0.00030 0.00037 0.00006 -3.11977 D5 -1.03839 -0.00001 -0.00022 0.00039 0.00017 -1.03822 D6 1.06737 -0.00000 -0.00014 0.00044 0.00030 1.06768 D7 -1.06337 -0.00000 -0.00010 0.00004 -0.00006 -1.06342 D8 1.01808 -0.00000 -0.00001 0.00006 0.00005 1.01813 D9 3.12384 0.00000 0.00007 0.00011 0.00018 3.12402 D10 -0.91055 -0.00002 -0.00275 -0.00141 -0.00416 -0.91471 D11 -3.03792 -0.00002 -0.00288 -0.00115 -0.00403 -3.04195 D12 1.24112 -0.00001 -0.00300 -0.00096 -0.00395 1.23717 D13 -1.62027 0.00002 0.00265 0.00006 0.00271 -1.61755 D14 1.48503 -0.00001 0.00480 -0.00302 0.00178 1.48681 D15 0.51115 0.00002 0.00258 -0.00003 0.00256 0.51371 D16 -2.66673 -0.00001 0.00473 -0.00311 0.00162 -2.66511 D17 2.56928 0.00001 0.00245 0.00022 0.00268 2.57196 D18 -0.60861 -0.00002 0.00460 -0.00286 0.00174 -0.60686 D19 2.97651 0.00004 0.01520 0.00470 0.01990 2.99641 D20 -0.18106 0.00001 0.02012 0.00002 0.02014 -0.16092 D21 0.18039 -0.00013 -0.01773 -0.00489 -0.02262 0.15778 D22 -2.97718 -0.00016 -0.01281 -0.00956 -0.02237 -2.99955 D23 2.79014 -0.00007 0.03275 -0.00105 0.03171 2.82184 D24 -1.35075 -0.00007 0.03174 -0.00168 0.03006 -1.32068 D25 0.69153 -0.00011 0.03202 -0.00200 0.03002 0.72155 D26 -0.70584 0.00011 0.06646 0.00880 0.07526 -0.63058 D27 1.43646 0.00012 0.06546 0.00817 0.07362 1.51008 D28 -2.80445 0.00007 0.06573 0.00786 0.07358 -2.73087 D29 -0.03080 -0.00001 0.00536 -0.00282 0.00254 -0.02827 D30 3.11594 -0.00001 0.00449 -0.00265 0.00184 3.11777 D31 3.12645 0.00002 0.00054 0.00176 0.00230 3.12876 D32 -0.00999 0.00002 -0.00033 0.00193 0.00160 -0.00839 D33 -3.11578 0.00001 -0.00420 0.00177 -0.00245 -3.11823 D34 0.01031 -0.00003 0.00057 -0.00277 -0.00220 0.00811 D35 -3.13697 -0.00001 -0.00027 -0.00076 -0.00103 -3.13800 D36 -0.00031 -0.00001 0.00056 -0.00092 -0.00036 -0.00067 D37 3.14032 0.00001 0.00019 0.00077 0.00096 3.14127 D38 0.00714 -0.00000 -0.00012 0.00001 -0.00012 0.00702 D39 0.00275 0.00001 -0.00049 0.00090 0.00041 0.00316 D40 -3.13043 0.00000 -0.00080 0.00014 -0.00067 -3.13109 D41 -0.00236 0.00001 -0.00042 0.00059 0.00016 -0.00220 D42 -3.12594 0.00000 0.00026 -0.00005 0.00021 -3.12573 D43 3.11522 -0.00002 0.00195 -0.00265 -0.00070 3.11452 D44 0.00413 0.00000 0.00014 -0.00005 0.00008 0.00422 D45 -0.04345 -0.00002 0.00130 -0.00205 -0.00075 -0.04420 D46 3.12864 0.00000 -0.00051 0.00055 0.00004 3.12868 D47 -3.11586 0.00002 -0.00153 0.00200 0.00047 -3.11538 D48 0.01712 0.00003 -0.00121 0.00278 0.00158 0.01869 D49 -0.00393 -0.00001 0.00022 -0.00052 -0.00029 -0.00422 D50 3.12905 0.00000 0.00054 0.00026 0.00081 3.12985 D51 -0.00393 -0.00001 0.00029 -0.00098 -0.00069 -0.00462 D52 -3.13520 -0.00002 -0.00009 -0.00191 -0.00201 -3.13721 D53 0.00417 0.00000 -0.00002 0.00005 0.00003 0.00420 D54 3.14069 0.00000 -0.00018 0.00072 0.00054 3.14124 D55 -0.00787 0.00001 -0.00042 0.00188 0.00146 -0.00641 D56 3.13876 0.00002 -0.00026 0.00120 0.00095 3.13970 D57 -3.12580 -0.00009 0.00087 0.00094 0.00181 -3.12399 D58 -1.00931 -0.00011 0.00032 0.00049 0.00081 -1.00849 D59 1.02162 -0.00014 0.00099 0.00009 0.00108 1.02271 D60 1.01325 0.00008 0.00277 0.00252 0.00529 1.01854 D61 3.12974 0.00006 0.00222 0.00207 0.00429 3.13403 D62 -1.12252 0.00003 0.00289 0.00167 0.00456 -1.11795 D63 -1.05182 0.00008 0.00336 0.00244 0.00580 -1.04602 D64 1.06467 0.00005 0.00281 0.00199 0.00481 1.06947 D65 3.09560 0.00002 0.00348 0.00159 0.00508 3.10067 D66 -1.19206 0.00000 0.00236 -0.00285 -0.00049 -1.19255 D67 0.96897 -0.00000 0.00217 -0.00251 -0.00034 0.96863 D68 3.00133 0.00001 0.00220 -0.00250 -0.00030 3.00103 D69 2.97735 -0.00000 0.00202 -0.00253 -0.00052 2.97684 D70 -1.14480 -0.00001 0.00182 -0.00219 -0.00036 -1.14517 D71 0.88756 0.00001 0.00186 -0.00218 -0.00032 0.88723 D72 0.95038 -0.00001 0.00178 -0.00234 -0.00056 0.94982 D73 3.11141 -0.00002 0.00159 -0.00200 -0.00041 3.11100 D74 -1.13941 -0.00000 0.00162 -0.00199 -0.00037 -1.13978 D75 2.16711 0.00000 -0.00212 0.00142 -0.00070 2.16641 D76 -0.97848 0.00000 -0.00201 0.00102 -0.00100 -0.97948 D77 0.00581 -0.00001 -0.00189 0.00102 -0.00088 0.00494 D78 -3.13978 -0.00001 -0.00178 0.00061 -0.00117 -3.14095 D79 -2.02266 0.00001 -0.00213 0.00120 -0.00093 -2.02359 D80 1.11494 0.00001 -0.00203 0.00080 -0.00123 1.11371 D81 3.09942 0.00001 -0.00075 0.00020 -0.00055 3.09887 D82 -0.00962 -0.00000 0.00017 -0.00037 -0.00020 -0.00982 D83 -0.03805 0.00001 -0.00086 0.00062 -0.00024 -0.03830 D84 3.13609 -0.00000 0.00006 0.00004 0.00011 3.13620 D85 -2.02471 -0.00001 -0.00214 0.00259 0.00045 -2.02426 D86 2.08003 0.00000 -0.00279 0.00310 0.00031 2.08034 D87 0.16827 -0.00002 -0.00232 0.00218 -0.00014 0.16813 D88 1.08606 0.00000 -0.00302 0.00314 0.00012 1.08618 D89 -1.09238 0.00001 -0.00367 0.00365 -0.00002 -1.09241 D90 -3.00414 -0.00001 -0.00320 0.00273 -0.00047 -3.00461 D91 2.59805 -0.00002 0.00558 -0.00483 0.00074 2.59879 D92 0.35782 -0.00002 0.00606 -0.00499 0.00106 0.35889 D93 -1.78282 -0.00001 0.00613 -0.00474 0.00139 -1.78143 D94 -2.31651 0.00001 0.01057 -0.00407 0.00649 -2.31002 D95 -0.05725 0.00000 0.00992 -0.00386 0.00607 -0.05118 D96 2.09128 0.00000 0.01049 -0.00410 0.00640 2.09768 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.152494 0.001800 NO RMS Displacement 0.036425 0.001200 NO Predicted change in Energy=-1.137603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.647252 -4.186380 2.088636 2 6 0 7.751645 -3.404409 2.783939 3 8 0 6.146248 -5.212398 2.890931 4 7 0 2.612736 -0.404963 -0.191619 5 6 0 3.785995 -1.060361 -0.219868 6 6 0 4.162027 -1.931688 0.814071 7 7 0 3.558737 -2.299571 1.999656 8 6 0 4.383914 -3.126059 2.529442 9 7 0 5.510562 -3.344952 1.775227 10 6 0 5.370005 -2.568164 0.663665 11 7 0 6.213151 -2.431516 -0.357902 12 6 0 5.752858 -1.591963 -1.254453 13 7 0 4.613589 -0.907937 -1.246817 14 1 0 7.007940 -4.575019 1.144907 15 1 0 8.600464 -4.051801 2.988268 16 1 0 8.091947 -2.593699 2.151609 17 6 0 2.239809 0.633507 -1.131522 18 1 0 2.106439 -0.470691 0.663637 19 1 0 4.241527 -3.632924 3.459339 20 1 0 6.378295 -1.426604 -2.113319 21 1 0 7.389706 -2.998044 3.721806 22 1 0 6.860871 -5.750367 3.202820 23 6 0 0.727560 0.836223 -1.108539 24 6 0 0.244815 1.906860 -2.098019 25 6 0 0.672036 3.300128 -1.726230 26 6 0 1.356590 4.120338 -2.506875 27 15 0 1.795063 5.786056 -2.065027 28 1 0 2.755845 1.562098 -0.903411 29 1 0 2.560360 0.326087 -2.116467 30 1 0 0.245630 -0.106553 -1.347427 31 1 0 0.405982 1.105424 -0.103624 32 1 0 0.584472 1.668209 -3.100986 33 1 0 -0.842505 1.885118 -2.120365 34 1 0 0.382146 3.633490 -0.743489 35 1 0 1.665683 3.815284 -3.493090 36 8 0 1.237655 6.880650 -2.851628 37 8 0 3.387393 5.741842 -2.104786 38 8 0 1.416837 5.903202 -0.517323 39 1 0 0.922628 6.698053 -0.348943 40 1 0 3.761093 6.579493 -2.357223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521383 0.000000 3 O 1.395490 2.420241 0.000000 4 N 5.981304 6.652744 6.715597 0.000000 5 C 4.825763 5.499436 5.699761 1.344202 0.000000 6 C 3.589499 4.351396 4.360452 2.396373 1.403439 7 N 3.620344 4.406386 3.996766 3.047317 2.552171 8 C 2.537970 3.388784 2.754869 4.236225 3.490462 9 N 1.448548 2.458351 2.266328 4.572681 3.489111 10 C 2.506098 3.296525 3.543337 3.607420 2.358641 11 N 3.041964 3.631067 4.276996 4.134919 2.791094 12 C 4.325181 4.856822 5.517836 3.521214 2.285064 13 N 5.099924 5.685663 6.164283 2.317291 1.327694 14 H 1.082478 2.147056 2.048747 6.204311 4.959472 15 H 2.154642 1.086904 2.716548 7.698310 6.513061 16 H 2.151219 1.083004 3.345134 6.348467 5.149394 17 C 7.281915 7.875020 8.100308 1.449452 2.467993 18 H 6.037877 6.706022 6.615488 0.996052 1.987259 19 H 2.823589 3.581803 2.538855 5.138306 4.512444 20 H 5.034395 5.457192 6.279220 4.349266 3.230993 21 H 2.151889 1.084310 2.672060 6.697641 5.681386 22 H 1.932121 2.544102 0.947297 7.625103 6.570069 23 C 8.395906 9.081416 9.052279 2.436222 3.706857 24 C 9.779922 10.411321 10.507158 3.819155 4.987164 25 C 10.310394 10.743059 11.124220 4.455227 5.565944 26 C 10.867908 11.203181 11.797335 5.236093 6.162147 27 P 11.842556 11.977395 12.824208 6.519737 7.364906 28 H 7.559127 7.951149 8.472642 2.096773 2.899264 29 H 7.399185 8.054813 8.282961 2.059664 2.649812 30 H 8.332604 9.180648 8.879787 2.651062 3.836055 31 H 8.471284 9.090400 9.046153 2.675589 4.016046 32 H 9.897762 10.570344 10.685466 4.108079 5.098596 33 H 10.520230 11.220102 11.150358 4.572004 5.806095 34 H 10.412630 10.783520 11.166182 4.646418 5.821735 35 H 10.954375 11.338606 11.930223 5.441241 6.243526 36 O 13.272118 13.415443 14.258789 7.876970 8.745276 37 O 11.259710 11.251677 12.351673 6.484097 7.069778 38 O 11.659672 11.732849 12.551497 6.428780 7.361562 39 H 12.537304 12.590082 13.403052 7.303017 8.270944 40 H 11.999984 11.917817 13.125577 7.402107 7.933239 6 7 8 9 10 6 C 0.000000 7 N 1.380184 0.000000 8 C 2.101964 1.282448 0.000000 9 N 2.177081 2.225491 1.373350 0.000000 10 C 1.373657 2.266650 2.182830 1.363351 0.000000 11 N 2.414635 3.552662 3.487873 2.424508 1.331604 12 C 2.631530 3.987995 4.306428 3.508653 2.186029 13 N 2.345045 3.686319 4.385539 3.984515 2.641678 14 H 3.898188 4.219627 3.301807 2.037770 2.634747 15 H 5.377893 5.428321 4.341291 3.393906 4.247449 16 H 4.203753 4.545282 3.765060 2.714700 3.102193 17 C 3.749730 4.488518 5.668702 5.913979 4.824056 18 H 2.526377 2.690524 3.964732 4.591847 3.879465 19 H 3.146103 2.091580 1.068594 2.128288 3.197337 20 H 3.706288 5.062465 5.331129 4.421970 3.167247 21 H 4.473248 4.257932 3.236186 2.727764 3.690016 22 H 5.250923 4.925412 3.670932 3.106022 4.335482 23 C 4.811790 5.244964 6.504115 6.976779 6.023525 24 C 6.209611 6.742929 7.992235 8.385205 7.343045 25 C 6.782703 7.319283 8.554803 8.934687 7.887925 26 C 7.451589 8.146994 9.329494 9.556278 8.419969 27 P 8.570606 9.220063 10.355534 10.579593 9.487832 28 H 4.139279 4.897441 6.034394 6.232392 5.133091 29 H 4.031245 4.983303 6.068536 6.109460 4.898971 30 H 4.831289 5.195091 6.424401 6.925150 6.030193 31 H 4.916715 5.094865 6.376710 7.027991 6.222982 32 H 6.409823 7.113795 8.313993 8.554274 7.417599 33 H 6.944369 7.338741 8.605118 9.104434 8.134975 34 H 6.905411 7.267516 8.509861 9.019049 8.082037 35 H 7.603358 8.434771 9.583419 9.685414 8.470479 36 O 9.982314 10.639494 11.789363 12.009515 10.895580 37 O 8.246384 9.029957 10.055287 10.106047 8.980605 38 O 8.407983 8.843552 9.980675 10.370281 9.422648 39 H 9.290787 9.665517 10.806422 11.243806 10.327986 40 H 9.091648 9.892478 10.884169 10.891850 9.766985 11 12 13 14 15 11 N 0.000000 12 C 1.311687 0.000000 13 N 2.381189 1.328865 0.000000 14 H 2.735824 4.028745 4.990065 0.000000 15 H 4.418307 5.671009 6.611732 2.491559 0.000000 16 H 3.139080 4.251596 5.146850 2.472680 1.756316 17 C 5.077430 4.160449 2.832697 7.419295 8.909697 18 H 4.664061 4.269976 3.182267 6.411071 7.771783 19 H 4.461167 5.354389 5.450862 3.727891 4.404281 20 H 2.029436 1.075252 2.033231 4.574386 6.152713 21 H 4.283603 5.423974 6.063216 3.045161 1.764771 22 H 4.910504 6.195748 6.949725 2.374463 2.440767 23 C 6.429097 5.583099 4.261741 8.590851 10.132088 24 C 7.580934 6.579659 5.266291 9.913183 11.453944 25 C 8.088759 7.068938 5.785628 10.507381 11.795648 26 C 8.433924 7.316155 6.122037 10.994658 12.225145 27 P 9.484844 8.411678 7.309110 12.034518 12.985865 28 H 5.310320 4.365022 3.109696 7.742101 8.990027 29 H 4.903040 3.822829 2.548500 7.378236 9.039196 30 H 6.480426 5.704791 4.442005 8.479844 10.206198 31 H 6.804250 6.098310 4.802548 8.798415 10.163970 32 H 7.484269 6.383621 5.129157 9.912943 11.578154 33 H 8.457061 7.505911 6.191381 10.678242 12.268447 34 H 8.422209 7.510725 6.227601 10.716660 11.854554 35 H 8.338547 7.138264 6.003724 10.974876 12.328430 36 O 10.848533 9.732584 8.639122 13.435059 14.416442 37 O 8.822714 7.752624 6.816100 11.406423 12.207815 38 O 9.617566 8.690336 7.559299 11.992354 12.766978 39 H 10.551717 9.637190 8.501791 12.897471 13.625178 40 H 9.550296 8.482684 7.617175 12.133840 12.845941 16 17 18 19 20 16 H 0.000000 17 C 7.445893 0.000000 18 H 6.522847 2.111785 0.000000 19 H 4.197128 6.579157 4.730145 0.000000 20 H 4.742186 4.725997 5.184015 6.363030 0.000000 21 H 1.766963 7.953891 6.607028 3.222265 6.127076 22 H 3.547554 8.994141 7.545001 3.377918 6.869435 23 C 8.753692 1.525949 2.598065 7.292925 6.169342 24 C 9.994591 2.556472 4.092083 8.806086 6.980816 25 C 10.238648 3.149994 4.689142 9.364753 7.419786 26 C 10.589845 3.850931 5.629562 10.199591 7.492728 27 P 11.298277 5.255283 6.832967 11.190219 8.545806 28 H 7.421441 1.086558 2.647564 6.944717 4.849573 29 H 7.572323 1.080452 2.927435 7.041995 4.201019 30 H 8.943927 2.138002 2.763980 7.176871 6.319708 31 H 8.822905 2.154577 2.442208 7.061024 6.791065 32 H 10.105236 2.773001 4.589517 9.193146 6.642420 33 H 10.868946 3.470591 4.690072 9.350361 7.944023 34 H 10.324753 3.549843 4.668778 9.239013 7.964596 35 H 10.688057 4.003789 5.986838 10.509379 7.182608 36 O 12.719158 6.556666 8.194759 12.624848 9.797027 37 O 10.475255 5.325343 6.921024 10.935048 7.767379 38 O 11.130032 5.368819 6.518951 10.711229 8.993849 39 H 11.999523 6.255087 7.336048 11.499878 9.944213 40 H 11.101050 6.258706 7.846564 11.762511 8.426555 21 22 23 24 25 21 H 0.000000 22 H 2.850315 0.000000 23 C 9.078437 9.979403 0.000000 24 C 10.439249 11.423844 1.535701 0.000000 25 C 10.699306 12.021176 2.540759 1.503975 0.000000 26 C 11.219016 12.662091 3.624422 2.510516 1.323165 27 P 11.914188 13.656561 5.153182 4.177621 2.748784 28 H 7.978734 9.337265 2.164004 2.802003 2.835496 29 H 8.273926 9.149453 2.152978 2.803736 3.544429 30 H 9.224731 9.814214 1.085426 2.148772 3.454097 31 H 8.957944 9.979981 1.088915 2.155432 2.742327 32 H 10.706802 11.583023 2.163913 1.085478 2.135598 33 H 11.213631 12.082173 2.142213 1.087767 2.109841 34 H 10.631181 12.066648 2.842055 2.198831 1.077471 35 H 11.456029 12.779939 3.929499 2.758110 2.091535 36 O 13.365865 15.093690 6.311391 5.127596 3.795600 37 O 11.240698 13.126560 5.668538 4.958117 3.671299 38 O 11.527252 13.389646 5.147710 4.454546 2.965161 39 H 12.345379 14.242222 5.914058 5.145311 3.674998 40 H 11.910107 13.876172 6.614128 5.853622 4.549138 26 27 28 29 30 26 C 0.000000 27 P 1.778231 0.000000 28 H 3.327703 4.484894 0.000000 29 H 3.999728 5.513582 1.742825 0.000000 30 H 4.521633 6.135025 3.046756 2.477211 0.000000 31 H 3.971018 5.261650 2.523899 3.049631 1.744032 32 H 2.638573 4.415360 3.091189 2.583545 2.517849 33 H 3.159370 4.709262 3.812275 3.743005 2.397545 34 H 2.072702 2.894191 3.154471 4.191491 3.790949 35 H 1.077598 2.437221 3.601630 3.856168 4.690546 36 O 2.784299 1.458623 5.864081 6.726983 7.215798 37 O 2.629660 1.593440 4.394589 5.478551 6.681915 38 O 2.672181 1.597550 4.559297 5.913469 6.178831 39 H 3.389632 2.130218 5.481437 6.812361 6.910713 40 H 3.442597 2.140138 5.319619 6.372191 7.621114 31 32 33 34 35 31 H 0.000000 32 H 3.054957 0.000000 33 H 2.496775 1.744972 0.000000 34 H 2.607894 3.075882 2.540150 0.000000 35 H 4.518702 2.435712 3.449772 3.039872 0.000000 36 O 6.449530 5.259122 5.460508 3.964870 3.160878 37 O 5.864285 5.044132 5.724212 3.915328 2.933139 38 O 4.920533 5.030239 4.880510 2.504662 3.643696 39 H 5.621797 5.743467 5.423834 3.136771 4.329914 40 H 6.804477 5.896169 6.579238 4.764489 3.649903 36 37 38 39 40 36 O 0.000000 37 O 2.544805 0.000000 38 O 2.537024 2.535581 0.000000 39 H 2.529035 3.173704 0.950990 0.000000 40 H 2.588990 0.951333 3.055836 3.479099 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.077666 -0.668072 0.149739 2 6 0 -6.148431 -2.016050 0.851562 3 8 0 -7.009167 0.237739 0.658861 4 7 0 -0.403736 1.213061 -0.059659 5 6 0 -1.433606 0.470675 -0.501371 6 6 0 -2.691807 0.523339 0.118143 7 7 0 -3.173144 1.214145 1.211765 8 6 0 -4.400741 0.852963 1.296764 9 7 0 -4.784616 -0.039376 0.325960 10 6 0 -3.676236 -0.257139 -0.437454 11 7 0 -3.547901 -1.057173 -1.494168 12 6 0 -2.330398 -1.022002 -1.980966 13 7 0 -1.283642 -0.322698 -1.555335 14 1 0 -6.209626 -0.799597 -0.916585 15 1 0 -7.119028 -2.476448 0.686233 16 1 0 -5.389489 -2.682406 0.460569 17 6 0 0.957696 1.079982 -0.538937 18 1 0 -0.555175 1.683150 0.805328 19 1 0 -5.099370 1.200740 2.026739 20 1 0 -2.145328 -1.643580 -2.838611 21 1 0 -5.999096 -1.891463 1.918288 22 1 0 -7.871302 -0.154753 0.652200 23 6 0 1.757085 2.331076 -0.186431 24 6 0 3.209682 2.281461 -0.682292 25 6 0 4.050307 1.259240 0.032097 26 6 0 4.725490 0.284278 -0.554712 27 15 0 5.762027 -0.873549 0.309656 28 1 0 1.427306 0.193321 -0.121914 29 1 0 0.925109 0.947420 -1.610730 30 1 0 1.265197 3.194043 -0.624018 31 1 0 1.751121 2.481819 0.891983 32 1 0 3.232651 2.100634 -1.752356 33 1 0 3.659554 3.258178 -0.518349 34 1 0 4.092262 1.352692 1.104688 35 1 0 4.700174 0.160833 -1.624916 36 8 0 7.192313 -0.870152 0.023558 37 8 0 5.066437 -2.268220 -0.022152 38 8 0 5.456442 -0.609191 1.855262 39 1 0 6.263962 -0.535912 2.352177 40 1 0 5.695485 -2.981065 -0.056597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503703 0.0724987 0.0703531 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.6374825860 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999899 0.014175 0.000431 -0.000187 Ang= 1.63 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40034298 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020076 0.000060869 0.000010812 2 6 0.000016590 -0.000024195 0.000014765 3 8 0.000025811 0.000020126 0.000009003 4 7 0.000125535 0.000030065 0.000178000 5 6 -0.000222838 -0.000059472 -0.000236134 6 6 0.000095693 0.000019120 0.000140647 7 7 -0.000024164 -0.000015251 -0.000012743 8 6 0.000016760 0.000062582 -0.000021229 9 7 -0.000051471 -0.000087125 -0.000064964 10 6 -0.000126768 0.000001609 0.000077866 11 7 0.000039634 0.000009902 -0.000078101 12 6 0.000000034 -0.000042154 0.000065161 13 7 -0.000021433 0.000090562 0.000021027 14 1 0.000010578 -0.000005823 0.000018155 15 1 0.000006576 0.000011963 0.000002047 16 1 0.000000008 -0.000003349 -0.000006271 17 6 0.000075444 -0.000081179 -0.000044664 18 1 0.000020465 -0.000019706 -0.000056815 19 1 -0.000003666 -0.000006741 -0.000009262 20 1 -0.000005124 0.000013002 -0.000002134 21 1 -0.000003165 -0.000001603 -0.000005684 22 1 -0.000015720 -0.000001117 -0.000023483 23 6 -0.000000136 -0.000049335 -0.000019159 24 6 0.000007368 -0.000015767 0.000037758 25 6 0.000025873 0.000022672 0.000007173 26 6 -0.000114751 -0.000217669 -0.000095976 27 15 0.000037038 0.000275543 0.000122868 28 1 -0.000016817 0.000067349 -0.000013536 29 1 0.000004795 0.000006194 0.000017108 30 1 0.000004370 -0.000005478 0.000001057 31 1 -0.000002406 0.000014987 0.000000081 32 1 0.000007175 -0.000000125 0.000015188 33 1 0.000007726 -0.000001883 -0.000006815 34 1 0.000006941 -0.000009075 0.000011965 35 1 0.000013594 0.000007059 0.000009645 36 8 0.000028892 -0.000041852 -0.000012441 37 8 -0.000036759 0.000021763 0.000053514 38 8 0.000043617 -0.000056693 -0.000122593 39 1 0.000017512 0.000017303 0.000024381 40 1 -0.000012886 -0.000007078 -0.000006216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275543 RMS 0.000063375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230549 RMS 0.000034132 Search for a local minimum. Step number 45 out of a maximum of 216 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 31 37 38 39 40 41 42 43 44 45 DE= -1.08D-05 DEPred=-1.14D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.4002D-01 4.4104D-01 Trust test= 9.48D-01 RLast= 1.47D-01 DXMaxT set to 2.40D-01 ITU= 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -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 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00037 0.00095 0.00119 0.00216 0.00250 Eigenvalues --- 0.00266 0.00302 0.00344 0.00402 0.00791 Eigenvalues --- 0.01348 0.01714 0.01860 0.02049 0.02137 Eigenvalues --- 0.02226 0.02429 0.02737 0.02837 0.03037 Eigenvalues --- 0.03159 0.03277 0.03460 0.03859 0.04100 Eigenvalues --- 0.04740 0.05046 0.05201 0.05383 0.05453 Eigenvalues --- 0.05611 0.05638 0.05710 0.06470 0.07645 Eigenvalues --- 0.08379 0.08594 0.09431 0.09673 0.10358 Eigenvalues --- 0.12137 0.12362 0.12952 0.13412 0.14688 Eigenvalues --- 0.15155 0.15396 0.15748 0.15915 0.15980 Eigenvalues --- 0.16001 0.16014 0.16075 0.16128 0.16299 Eigenvalues --- 0.16640 0.18838 0.19386 0.20341 0.20856 Eigenvalues --- 0.21236 0.21827 0.22040 0.22384 0.22757 Eigenvalues --- 0.23118 0.23433 0.24380 0.24796 0.25128 Eigenvalues --- 0.26035 0.26770 0.27728 0.28158 0.28896 Eigenvalues --- 0.29031 0.32487 0.33071 0.33684 0.33756 Eigenvalues --- 0.33761 0.33792 0.33819 0.33828 0.33858 Eigenvalues --- 0.34003 0.34279 0.34635 0.37065 0.38265 Eigenvalues --- 0.38472 0.38490 0.38504 0.40542 0.41046 Eigenvalues --- 0.41285 0.41920 0.43489 0.44309 0.46024 Eigenvalues --- 0.49122 0.49663 0.49726 0.50945 0.52497 Eigenvalues --- 0.55097 0.58315 0.58525 0.60180 0.62375 Eigenvalues --- 0.67542 0.68261 0.69438 0.78433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.38126312D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59331 0.66393 -0.47484 -0.08800 0.61396 RFO-DIIS coefs: -0.31135 0.08381 -0.08082 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01551096 RMS(Int)= 0.00007560 Iteration 2 RMS(Cart)= 0.00011875 RMS(Int)= 0.00004642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87500 0.00001 -0.00004 0.00001 -0.00003 2.87497 R2 2.63709 -0.00003 -0.00006 -0.00000 -0.00006 2.63704 R3 2.73736 0.00002 0.00014 -0.00000 0.00014 2.73750 R4 2.04559 -0.00001 0.00003 -0.00001 0.00002 2.04560 R5 2.05395 -0.00000 0.00003 0.00000 0.00003 2.05398 R6 2.04658 0.00000 0.00003 -0.00004 -0.00001 2.04657 R7 2.04905 -0.00000 0.00002 -0.00002 0.00000 2.04905 R8 1.79013 -0.00002 0.00007 -0.00006 0.00001 1.79014 R9 2.54017 -0.00023 0.00052 -0.00132 -0.00080 2.53938 R10 2.73907 -0.00005 0.00013 -0.00029 -0.00016 2.73891 R11 1.88227 -0.00006 0.00014 -0.00043 -0.00029 1.88197 R12 2.65212 0.00005 0.00002 0.00028 0.00030 2.65241 R13 2.50898 -0.00005 -0.00040 0.00042 0.00002 2.50900 R14 2.60817 -0.00002 0.00002 -0.00012 -0.00010 2.60807 R15 2.59584 -0.00006 -0.00008 -0.00012 -0.00021 2.59563 R16 2.42347 -0.00001 0.00015 -0.00005 0.00010 2.42357 R17 2.59526 -0.00000 -0.00013 0.00005 -0.00008 2.59518 R18 2.01935 -0.00000 -0.00002 -0.00002 -0.00004 2.01932 R19 2.57636 -0.00005 0.00009 -0.00010 -0.00001 2.57635 R20 2.51637 0.00006 -0.00001 0.00023 0.00022 2.51658 R21 2.47873 -0.00004 -0.00016 0.00010 -0.00007 2.47866 R22 2.51119 -0.00000 0.00026 -0.00017 0.00009 2.51128 R23 2.03193 0.00000 -0.00003 0.00003 -0.00000 2.03193 R24 2.88363 -0.00004 -0.00002 -0.00007 -0.00010 2.88353 R25 2.05330 0.00005 -0.00040 0.00015 -0.00025 2.05305 R26 2.04176 -0.00002 0.00055 -0.00010 0.00045 2.04220 R27 2.90205 -0.00004 -0.00008 -0.00009 -0.00017 2.90189 R28 2.05116 0.00000 0.00018 -0.00001 0.00017 2.05133 R29 2.05775 0.00000 -0.00016 0.00010 -0.00005 2.05770 R30 2.84210 0.00001 0.00003 0.00001 0.00004 2.84214 R31 2.05126 -0.00001 0.00003 -0.00004 -0.00001 2.05125 R32 2.05558 -0.00001 0.00005 -0.00005 -0.00000 2.05558 R33 2.50042 0.00000 0.00002 -0.00003 -0.00002 2.50040 R34 2.03613 0.00001 -0.00002 0.00001 -0.00001 2.03612 R35 3.36037 0.00023 -0.00015 0.00010 -0.00005 3.36032 R36 2.03636 -0.00001 0.00001 0.00000 0.00001 2.03638 R37 2.75640 -0.00004 0.00009 -0.00008 0.00000 2.75640 R38 3.01117 -0.00005 0.00033 -0.00019 0.00014 3.01130 R39 3.01893 -0.00011 0.00013 -0.00020 -0.00007 3.01886 R40 1.79776 -0.00001 0.00005 -0.00004 0.00000 1.79776 R41 1.79711 0.00001 0.00008 -0.00005 0.00003 1.79715 A1 1.95602 -0.00000 0.00011 -0.00006 0.00004 1.95606 A2 1.94975 0.00002 -0.00018 0.00017 -0.00001 1.94974 A3 1.91888 -0.00001 0.00000 -0.00003 -0.00003 1.91885 A4 1.84393 -0.00001 -0.00011 0.00005 -0.00006 1.84387 A5 1.93573 -0.00000 0.00017 -0.00024 -0.00007 1.93565 A6 1.85604 0.00000 0.00001 0.00013 0.00014 1.85618 A7 1.92482 0.00002 0.00001 0.00006 0.00007 1.92489 A8 1.92412 -0.00001 -0.00004 0.00000 -0.00004 1.92408 A9 1.92369 -0.00001 0.00001 -0.00010 -0.00010 1.92359 A10 1.88625 -0.00001 -0.00003 0.00002 -0.00001 1.88623 A11 1.89790 -0.00000 0.00004 -0.00002 0.00002 1.89792 A12 1.90642 0.00001 0.00001 0.00005 0.00007 1.90648 A13 1.91346 -0.00000 -0.00006 0.00002 -0.00004 1.91341 A14 2.16550 -0.00012 0.00178 -0.00157 0.00058 2.16608 A15 2.01477 0.00006 0.00096 0.00069 0.00204 2.01681 A16 2.06382 0.00007 0.00093 0.00098 0.00229 2.06611 A17 2.11892 0.00000 -0.00014 0.00050 0.00035 2.11928 A18 2.09942 -0.00005 0.00006 -0.00051 -0.00045 2.09896 A19 2.06474 0.00005 0.00009 0.00003 0.00012 2.06486 A20 2.32022 0.00002 0.00007 -0.00004 0.00003 2.32025 A21 2.02932 -0.00003 -0.00003 -0.00011 -0.00014 2.02918 A22 1.93365 0.00002 -0.00004 0.00015 0.00011 1.93376 A23 1.81871 -0.00003 0.00004 -0.00012 -0.00009 1.81863 A24 1.98636 0.00002 -0.00006 0.00006 -0.00000 1.98636 A25 2.18883 -0.00001 -0.00006 -0.00001 -0.00006 2.18877 A26 2.10785 -0.00001 0.00011 -0.00005 0.00007 2.10792 A27 2.23637 0.00004 0.00019 0.00001 0.00020 2.23657 A28 2.19971 -0.00001 -0.00020 0.00002 -0.00018 2.19952 A29 1.84665 -0.00002 0.00003 -0.00004 -0.00001 1.84663 A30 1.83940 0.00002 0.00003 -0.00004 -0.00001 1.83940 A31 2.20590 0.00000 -0.00005 0.00015 0.00009 2.20600 A32 2.23785 -0.00003 0.00003 -0.00012 -0.00009 2.23777 A33 1.94750 -0.00001 0.00012 -0.00014 -0.00002 1.94748 A34 2.24771 0.00002 -0.00016 0.00022 0.00006 2.24777 A35 2.02670 0.00000 0.00012 -0.00012 -0.00000 2.02670 A36 2.00877 -0.00002 0.00004 -0.00010 -0.00006 2.00871 A37 2.07116 -0.00003 0.00005 -0.00016 -0.00011 2.07105 A38 1.91813 -0.00006 0.00014 -0.00029 -0.00015 1.91798 A39 1.93261 0.00006 -0.00187 0.00093 -0.00094 1.93167 A40 1.88699 0.00001 0.00171 -0.00013 0.00158 1.88856 A41 1.93261 -0.00001 0.00009 -0.00017 -0.00008 1.93253 A42 1.92362 0.00002 0.00003 -0.00012 -0.00009 1.92353 A43 1.86883 -0.00001 -0.00007 -0.00021 -0.00029 1.86854 A44 1.97625 -0.00004 0.00002 -0.00011 -0.00009 1.97616 A45 1.89791 0.00001 0.00033 0.00007 0.00040 1.89831 A46 1.91709 0.00002 -0.00038 0.00007 -0.00031 1.91677 A47 1.90093 0.00002 -0.00042 0.00008 -0.00034 1.90059 A48 1.90649 -0.00000 0.00054 -0.00033 0.00021 1.90670 A49 1.86159 -0.00000 -0.00010 0.00024 0.00014 1.86174 A50 1.97934 0.00000 -0.00014 0.00009 -0.00004 1.97930 A51 1.92165 -0.00000 0.00012 -0.00010 0.00003 1.92168 A52 1.88969 0.00000 0.00012 -0.00004 0.00007 1.88977 A53 1.92112 -0.00000 -0.00008 0.00003 -0.00005 1.92107 A54 1.88340 0.00001 0.00008 -0.00002 0.00005 1.88345 A55 1.86440 0.00000 -0.00009 0.00004 -0.00006 1.86435 A56 2.18385 -0.00000 -0.00010 -0.00005 -0.00016 2.18370 A57 2.02157 -0.00001 0.00011 0.00003 0.00014 2.02171 A58 2.07775 0.00001 -0.00001 0.00002 0.00001 2.07777 A59 2.16716 -0.00002 0.00020 -0.00003 0.00017 2.16733 A60 2.10932 0.00002 -0.00002 0.00004 0.00001 2.10933 A61 2.00628 -0.00000 -0.00017 -0.00000 -0.00017 2.00612 A62 2.06544 -0.00002 0.00012 -0.00004 0.00008 2.06553 A63 1.78668 0.00004 0.00023 -0.00006 0.00017 1.78685 A64 1.82454 -0.00003 -0.00024 -0.00014 -0.00038 1.82416 A65 1.97061 -0.00001 -0.00028 0.00002 -0.00026 1.97035 A66 1.95729 0.00006 0.00043 -0.00004 0.00040 1.95769 A67 1.83672 -0.00006 -0.00033 0.00029 -0.00004 1.83667 A68 1.95490 -0.00002 -0.00017 0.00001 -0.00016 1.95475 A69 1.93463 0.00003 0.00032 -0.00001 0.00031 1.93494 D1 1.09791 -0.00000 0.00034 -0.00048 -0.00013 1.09778 D2 -3.10372 -0.00000 0.00028 -0.00042 -0.00014 -3.10386 D3 -0.99783 -0.00001 0.00028 -0.00042 -0.00015 -0.99797 D4 -3.11977 -0.00000 0.00015 -0.00035 -0.00019 -3.11997 D5 -1.03822 -0.00000 0.00009 -0.00029 -0.00020 -1.03841 D6 1.06768 -0.00001 0.00009 -0.00029 -0.00021 1.06747 D7 -1.06342 0.00001 0.00005 -0.00010 -0.00005 -1.06347 D8 1.01813 0.00001 -0.00001 -0.00004 -0.00005 1.01808 D9 3.12402 0.00000 -0.00002 -0.00004 -0.00006 3.12396 D10 -0.91471 -0.00000 -0.00007 -0.00060 -0.00067 -0.91538 D11 -3.04195 -0.00002 0.00016 -0.00080 -0.00063 -3.04258 D12 1.23717 -0.00002 0.00014 -0.00086 -0.00073 1.23644 D13 -1.61755 0.00001 -0.00248 -0.00065 -0.00313 -1.62068 D14 1.48681 -0.00001 -0.00194 -0.00123 -0.00317 1.48364 D15 0.51371 0.00001 -0.00252 -0.00060 -0.00312 0.51059 D16 -2.66511 -0.00001 -0.00199 -0.00118 -0.00317 -2.66828 D17 2.57196 0.00001 -0.00238 -0.00079 -0.00317 2.56879 D18 -0.60686 -0.00002 -0.00185 -0.00137 -0.00322 -0.61008 D19 2.99641 -0.00001 0.00734 0.00144 0.00877 3.00518 D20 -0.16092 0.00005 0.00776 0.00266 0.01042 -0.15050 D21 0.15778 -0.00004 -0.01172 0.00089 -0.01082 0.14696 D22 -2.99955 0.00002 -0.01130 0.00211 -0.00918 -3.00873 D23 2.82184 -0.00002 0.01193 -0.00062 0.01134 2.83318 D24 -1.32068 -0.00004 0.01089 -0.00041 0.01051 -1.31018 D25 0.72155 -0.00002 0.01076 -0.00021 0.01057 0.73212 D26 -0.63058 0.00001 0.03152 -0.00011 0.03139 -0.59919 D27 1.51008 -0.00002 0.03049 0.00010 0.03056 1.54064 D28 -2.73087 0.00001 0.03035 0.00029 0.03062 -2.70025 D29 -0.02827 0.00004 0.00108 0.00125 0.00233 -0.02594 D30 3.11777 0.00003 0.00097 0.00067 0.00163 3.11941 D31 3.12876 -0.00001 0.00066 0.00007 0.00072 3.12948 D32 -0.00839 -0.00003 0.00055 -0.00052 0.00003 -0.00836 D33 -3.11823 -0.00003 -0.00123 -0.00061 -0.00185 -3.12008 D34 0.00811 0.00003 -0.00082 0.00057 -0.00025 0.00786 D35 -3.13800 0.00000 -0.00034 0.00000 -0.00034 -3.13834 D36 -0.00067 0.00002 -0.00024 0.00057 0.00033 -0.00034 D37 3.14127 -0.00001 0.00042 -0.00034 0.00008 3.14135 D38 0.00702 0.00001 0.00000 0.00021 0.00021 0.00723 D39 0.00316 -0.00002 0.00033 -0.00080 -0.00047 0.00269 D40 -3.13109 0.00000 -0.00009 -0.00025 -0.00034 -3.13143 D41 -0.00220 -0.00001 0.00005 -0.00010 -0.00005 -0.00225 D42 -3.12573 -0.00001 0.00013 -0.00034 -0.00021 -3.12594 D43 3.11452 -0.00002 0.00060 -0.00087 -0.00028 3.11425 D44 0.00422 -0.00000 0.00015 -0.00039 -0.00023 0.00398 D45 -0.04420 -0.00002 0.00052 -0.00065 -0.00013 -0.04433 D46 3.12868 -0.00000 0.00007 -0.00016 -0.00009 3.12859 D47 -3.11538 0.00003 -0.00073 0.00117 0.00044 -3.11494 D48 0.01869 0.00001 -0.00030 0.00061 0.00031 0.01900 D49 -0.00422 0.00001 -0.00028 0.00070 0.00041 -0.00381 D50 3.12985 -0.00001 0.00014 0.00013 0.00028 3.13013 D51 -0.00462 0.00000 -0.00024 0.00006 -0.00018 -0.00480 D52 -3.13721 0.00003 -0.00075 0.00073 -0.00002 -3.13723 D53 0.00420 -0.00000 -0.00007 -0.00002 -0.00009 0.00412 D54 3.14124 -0.00001 0.00021 -0.00018 0.00003 3.14127 D55 -0.00641 -0.00001 0.00062 -0.00031 0.00031 -0.00610 D56 3.13970 -0.00000 0.00035 -0.00015 0.00019 3.13989 D57 -3.12399 -0.00000 0.00000 0.00041 0.00041 -3.12358 D58 -1.00849 0.00001 -0.00029 0.00049 0.00021 -1.00829 D59 1.02271 0.00002 -0.00043 0.00086 0.00043 1.02314 D60 1.01854 -0.00002 0.00221 -0.00046 0.00175 1.02028 D61 3.13403 -0.00001 0.00192 -0.00037 0.00154 3.13558 D62 -1.11795 -0.00000 0.00177 -0.00000 0.00177 -1.11618 D63 -1.04602 -0.00001 0.00222 -0.00002 0.00220 -1.04382 D64 1.06947 -0.00001 0.00193 0.00007 0.00200 1.07147 D65 3.10067 0.00001 0.00179 0.00044 0.00223 3.10290 D66 -1.19255 0.00001 0.00079 0.00072 0.00150 -1.19105 D67 0.96863 0.00000 0.00067 0.00075 0.00142 0.97006 D68 3.00103 0.00000 0.00070 0.00072 0.00141 3.00245 D69 2.97684 0.00001 0.00065 0.00064 0.00129 2.97813 D70 -1.14517 0.00000 0.00053 0.00068 0.00121 -1.14396 D71 0.88723 0.00000 0.00056 0.00064 0.00120 0.88843 D72 0.94982 0.00000 0.00071 0.00049 0.00119 0.95101 D73 3.11100 -0.00001 0.00059 0.00052 0.00111 3.11212 D74 -1.13978 -0.00001 0.00061 0.00049 0.00110 -1.13868 D75 2.16641 -0.00000 0.00256 -0.00024 0.00232 2.16873 D76 -0.97948 0.00000 0.00208 0.00022 0.00230 -0.97718 D77 0.00494 0.00001 0.00256 -0.00021 0.00235 0.00729 D78 -3.14095 0.00001 0.00208 0.00025 0.00234 -3.13862 D79 -2.02359 0.00000 0.00267 -0.00025 0.00242 -2.02117 D80 1.11371 0.00001 0.00220 0.00021 0.00240 1.11611 D81 3.09887 0.00002 -0.00007 0.00032 0.00025 3.09912 D82 -0.00982 -0.00000 -0.00033 0.00008 -0.00024 -0.01006 D83 -0.03830 0.00001 0.00042 -0.00015 0.00027 -0.03803 D84 3.13620 -0.00001 0.00016 -0.00039 -0.00023 3.13597 D85 -2.02426 -0.00003 -0.00209 0.00024 -0.00185 -2.02611 D86 2.08034 -0.00004 -0.00199 0.00029 -0.00169 2.07865 D87 0.16813 0.00002 -0.00163 0.00005 -0.00158 0.16655 D88 1.08618 -0.00001 -0.00185 0.00047 -0.00138 1.08480 D89 -1.09241 -0.00002 -0.00174 0.00052 -0.00122 -1.09363 D90 -3.00461 0.00004 -0.00139 0.00028 -0.00111 -3.00573 D91 2.59879 0.00001 -0.00087 -0.00103 -0.00190 2.59690 D92 0.35889 0.00000 -0.00101 -0.00095 -0.00195 0.35693 D93 -1.78143 -0.00002 -0.00115 -0.00111 -0.00226 -1.78369 D94 -2.31002 -0.00001 -0.00511 0.00032 -0.00479 -2.31481 D95 -0.05118 -0.00001 -0.00484 0.00014 -0.00470 -0.05588 D96 2.09768 -0.00003 -0.00516 0.00034 -0.00482 2.09286 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.071502 0.001800 NO RMS Displacement 0.015538 0.001200 NO Predicted change in Energy=-1.369075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.650144 -4.186219 2.084167 2 6 0 7.746020 -3.402999 2.791402 3 8 0 6.150276 -5.220678 2.876211 4 7 0 2.611565 -0.406033 -0.190602 5 6 0 3.787554 -1.055740 -0.216526 6 6 0 4.160912 -1.934615 0.812196 7 7 0 3.550585 -2.317624 1.989297 8 6 0 4.376702 -3.144245 2.517532 9 7 0 5.510467 -3.348959 1.770106 10 6 0 5.373641 -2.562492 0.664909 11 7 0 6.223803 -2.411169 -0.348894 12 6 0 5.765323 -1.565943 -1.240983 13 7 0 4.621869 -0.888821 -1.235768 14 1 0 7.018562 -4.566202 1.139890 15 1 0 8.597282 -4.047024 2.996288 16 1 0 8.085462 -2.586035 2.166712 17 6 0 2.235521 0.631748 -1.129895 18 1 0 2.093902 -0.488261 0.656200 19 1 0 4.230202 -3.660842 3.441393 20 1 0 6.396272 -1.388766 -2.093437 21 1 0 7.376203 -3.005239 3.729886 22 1 0 6.866075 -5.757159 3.187985 23 6 0 0.723946 0.837894 -1.098098 24 6 0 0.237716 1.907600 -2.086742 25 6 0 0.672138 3.300373 -1.721404 26 6 0 1.351676 4.117179 -2.509945 27 15 0 1.799291 5.782391 -2.075523 28 1 0 2.754856 1.559150 -0.905087 29 1 0 2.549627 0.323726 -2.116985 30 1 0 0.238037 -0.104109 -1.332334 31 1 0 0.409445 1.109811 -0.091706 32 1 0 0.569526 1.665429 -3.091485 33 1 0 -0.849798 1.889362 -2.101454 34 1 0 0.392293 3.636403 -0.736666 35 1 0 1.650951 3.809320 -3.498322 36 8 0 1.239619 6.877113 -2.860335 37 8 0 3.391179 5.732890 -2.127702 38 8 0 1.433699 5.903815 -0.525151 39 1 0 0.947070 6.702648 -0.353468 40 1 0 3.765390 6.568321 -2.386662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521368 0.000000 3 O 1.395460 2.420238 0.000000 4 N 5.981179 6.651075 6.716296 0.000000 5 C 4.825713 5.497883 5.700367 1.343779 0.000000 6 C 3.589416 4.350450 4.360728 2.396381 1.403597 7 N 3.620485 4.407164 3.996590 3.047605 2.552285 8 C 2.538120 3.390319 2.754232 4.236449 3.490561 9 N 1.448621 2.458387 2.266309 4.572617 3.489124 10 C 2.506041 3.294937 3.543864 3.607115 2.358580 11 N 3.041768 3.627994 4.277857 4.134476 2.791060 12 C 4.324971 4.853665 5.518747 3.520637 2.285036 13 N 5.099873 5.683266 6.165176 2.316631 1.327704 14 H 1.082487 2.147028 2.048676 6.204743 4.960102 15 H 2.154689 1.086919 2.716564 7.696876 6.511792 16 H 2.151172 1.083000 3.345098 6.346092 5.147197 17 C 7.282300 7.875364 8.100931 1.449368 2.467927 18 H 6.039315 6.708296 6.616525 0.995896 1.987999 19 H 2.823863 3.584682 2.537558 5.138595 4.512523 20 H 5.034139 5.453495 6.280244 4.348627 3.230961 21 H 2.151806 1.084310 2.672046 6.695362 5.679183 22 H 1.932070 2.544337 0.947303 7.625632 6.570489 23 C 8.395733 9.078707 9.052430 2.435982 3.707926 24 C 9.780099 10.410254 10.507218 3.818822 4.988030 25 C 10.308637 10.739667 11.124585 4.454456 5.562931 26 C 10.868581 11.204687 11.799696 5.236995 6.160549 27 P 11.840902 11.975890 12.826467 6.519915 7.359965 28 H 7.557657 7.949760 8.473085 2.095940 2.894518 29 H 7.402940 8.061219 8.284751 2.060907 2.654644 30 H 8.333739 9.179199 8.879510 2.651102 3.840534 31 H 8.469279 9.083122 9.046589 2.675237 4.014575 32 H 9.899650 10.573524 10.685347 4.108041 5.101554 33 H 10.520515 11.217719 11.150375 4.571786 5.807893 34 H 10.407268 10.773939 11.164907 4.643774 5.815028 35 H 10.958319 11.345838 11.933963 5.443619 6.245324 36 O 13.270991 13.414772 14.261104 7.877432 8.741388 37 O 11.258304 11.252853 12.354449 6.484329 7.063654 38 O 11.654554 11.724408 12.552678 6.427556 7.353319 39 H 12.531343 12.579350 13.404100 7.302767 8.263153 40 H 11.998760 11.919941 13.128824 7.402405 7.926935 6 7 8 9 10 6 C 0.000000 7 N 1.380131 0.000000 8 C 2.101890 1.282499 0.000000 9 N 2.176984 2.225496 1.373308 0.000000 10 C 1.373548 2.266604 2.182781 1.363346 0.000000 11 N 2.414695 3.552742 3.487919 2.424554 1.331718 12 C 2.631653 3.988082 4.306476 3.508668 2.186081 13 N 2.345277 3.686485 4.385693 3.984616 2.641763 14 H 3.898564 4.219533 3.301406 2.037941 2.635569 15 H 5.377166 5.428996 4.342524 3.394001 4.246295 16 H 4.202518 4.546276 3.766905 2.714765 3.099990 17 C 3.750342 4.489715 5.669788 5.914499 4.824136 18 H 2.527608 2.691773 3.966104 4.593179 3.880618 19 H 3.146004 2.091578 1.068576 2.128273 3.197293 20 H 3.706412 5.062551 5.331172 4.421987 3.167314 21 H 4.471829 4.258852 3.238230 2.727609 3.687867 22 H 5.251107 4.925416 3.670668 3.106040 4.335801 23 C 4.811316 5.242059 6.501756 6.976182 6.024158 24 C 6.209502 6.741047 7.990725 8.385022 7.343775 25 C 6.782018 7.322339 8.557188 8.933850 7.884910 26 C 7.453364 8.153838 9.335662 9.558117 8.418664 27 P 8.571367 9.230386 10.364556 10.580323 9.482774 28 H 4.139136 4.903062 6.038760 6.232141 5.129411 29 H 4.034407 4.983994 6.069907 6.112664 4.903493 30 H 4.831014 5.187085 6.418133 6.924788 6.033825 31 H 4.915188 5.093589 6.375284 7.026194 6.221054 32 H 6.410701 7.110961 8.311957 8.555235 7.420602 33 H 6.944017 7.334599 8.601659 9.103953 8.136520 34 H 6.902007 7.270221 8.511316 9.015259 8.074933 35 H 7.607447 8.441683 9.590218 9.689848 8.472951 36 O 9.983386 10.649070 11.797897 12.010565 10.891448 37 O 8.247794 9.043553 10.067421 10.107634 8.974530 38 O 8.406377 8.854136 9.989323 10.368321 9.413700 39 H 9.289234 9.676370 10.815097 11.241395 10.318645 40 H 9.093352 9.907329 10.897649 10.893872 9.760650 11 12 13 14 15 11 N 0.000000 12 C 1.311652 0.000000 13 N 2.381235 1.328913 0.000000 14 H 2.737204 4.029977 4.991094 0.000000 15 H 4.415843 5.668352 6.609724 2.491609 0.000000 16 H 3.134426 4.246883 5.143333 2.472590 1.756316 17 C 5.076977 4.159530 2.831607 7.419439 8.910011 18 H 4.665176 4.270836 3.182862 6.412163 7.773980 19 H 4.461211 5.354422 5.450994 3.727136 4.406658 20 H 2.029404 1.075252 2.033236 4.575777 6.149477 21 H 4.279882 5.419967 6.059975 3.045093 1.764799 22 H 4.910976 6.196265 6.950307 2.374095 2.440981 23 C 6.431651 5.586979 4.265478 8.592731 10.129947 24 C 7.583213 6.582952 5.269243 9.914693 11.453257 25 C 8.082479 7.060621 5.778024 10.504623 11.791894 26 C 8.427757 7.306738 6.113733 10.992543 12.225859 27 P 9.470584 8.391893 7.292270 12.028010 12.982809 28 H 5.301545 4.352235 3.096393 7.738285 8.987984 29 H 4.909721 3.831310 2.557538 7.381735 9.045615 30 H 6.489920 5.718059 4.454557 8.485144 10.205906 31 H 6.802220 6.096387 4.800826 8.798544 10.157230 32 H 7.490748 6.392373 5.137058 9.916038 11.581795 33 H 8.461788 7.512614 6.197326 10.681372 12.266824 34 H 8.410113 7.495879 6.214183 10.710352 11.844486 35 H 8.338126 7.135621 6.001502 10.976047 12.335056 36 O 10.836125 9.715426 8.624881 13.429350 14.414299 37 O 8.804181 7.726305 6.793909 11.397647 12.206781 38 O 9.597662 8.664449 7.537195 11.982667 12.756828 39 H 10.531172 9.611080 8.480154 12.887207 13.612570 40 H 9.530348 8.454500 7.593884 12.124244 12.845578 16 17 18 19 20 16 H 0.000000 17 C 7.446043 0.000000 18 H 6.525419 2.112962 0.000000 19 H 4.200363 6.580407 4.731422 0.000000 20 H 4.736631 4.724695 5.184767 6.363059 0.000000 21 H 1.767001 7.954355 6.609496 3.226510 6.122445 22 H 3.547666 8.994679 7.546182 3.377363 6.870006 23 C 8.750667 1.525898 2.590951 7.289680 6.174463 24 C 9.993585 2.556282 4.087702 8.803850 6.985263 25 C 10.233505 3.148906 4.693417 9.368714 7.408924 26 C 10.589998 3.851487 5.637859 10.207936 7.479096 27 P 11.293495 5.254867 6.846179 11.203585 8.518101 28 H 7.418481 1.086427 2.658264 6.951032 4.833457 29 H 7.580385 1.080688 2.925332 7.042491 4.210685 30 H 8.943453 2.138319 2.747012 7.167719 6.336678 31 H 8.813680 2.154283 2.439384 7.059753 6.789103 32 H 10.110038 2.773422 4.583366 9.189571 6.653960 33 H 10.866705 3.470550 4.682213 9.345283 7.953096 34 H 10.311798 3.546840 4.674227 9.243133 7.946127 35 H 10.695611 4.006012 5.993785 10.517390 7.177178 36 O 12.715657 6.556740 8.206373 12.637400 9.772614 37 O 10.472955 5.324736 6.937993 10.952670 7.729796 38 O 11.116188 5.366874 6.533766 10.725511 8.959264 39 H 11.982803 6.254501 7.351450 11.514420 9.909202 40 H 11.099480 6.258024 7.864364 11.782107 8.385867 21 22 23 24 25 21 H 0.000000 22 H 2.850781 0.000000 23 C 9.073677 9.979528 0.000000 24 C 10.436817 11.423941 1.535613 0.000000 25 C 10.696813 12.021058 2.540668 1.503998 0.000000 26 C 11.223157 12.664026 3.625061 2.510428 1.323156 27 P 11.917515 13.657892 5.153617 4.177636 2.748870 28 H 7.979566 9.337223 2.163806 2.802449 2.834774 29 H 8.280323 9.151590 2.153047 2.802589 3.541451 30 H 9.219330 9.814333 1.085516 2.148513 3.454029 31 H 8.948404 9.979966 1.088887 2.155488 2.742897 32 H 10.708739 11.583311 2.163851 1.085473 2.135577 33 H 11.208423 12.082307 2.142190 1.087767 2.109900 34 H 10.622453 12.064483 2.841176 2.198945 1.077469 35 H 11.465763 12.783651 3.930622 2.757958 2.091540 36 O 13.369726 15.095166 6.312176 5.128189 3.796350 37 O 11.249295 13.128315 5.668792 4.957706 3.670886 38 O 11.523453 13.389414 5.147385 4.454063 2.964610 39 H 12.338988 14.241605 5.916046 5.147807 3.677270 40 H 11.920704 13.878343 6.614270 5.852927 4.548655 26 27 28 29 30 26 C 0.000000 27 P 1.778204 0.000000 28 H 3.329864 4.485397 0.000000 29 H 3.997473 5.510149 1.742725 0.000000 30 H 4.521752 6.135204 3.046859 2.478340 0.000000 31 H 3.972398 5.263098 2.522785 3.049601 1.744173 32 H 2.638376 4.415187 3.093105 2.582754 2.517094 33 H 3.158564 4.708930 3.812331 3.742666 2.397678 34 H 2.072699 2.894382 3.150405 4.187266 3.790784 35 H 1.077605 2.437082 3.606486 3.855525 4.690710 36 O 2.784343 1.458623 5.865123 6.724253 7.216330 37 O 2.629868 1.593512 4.395429 5.474247 6.681727 38 O 2.671741 1.597515 4.556964 5.909029 6.178698 39 H 3.390981 2.130405 5.479776 6.809466 6.913238 40 H 3.442282 2.140102 5.320530 6.367556 7.620705 31 32 33 34 35 31 H 0.000000 32 H 3.054998 0.000000 33 H 2.496494 1.744932 0.000000 34 H 2.607668 3.075926 2.541179 0.000000 35 H 4.520367 2.435419 3.448366 3.039879 0.000000 36 O 6.451067 5.259668 5.460699 3.966123 3.160313 37 O 5.865908 5.043297 5.723573 3.914532 2.933788 38 O 4.921326 5.029590 4.880054 2.504081 3.643329 39 H 5.624712 5.745681 5.426962 3.139503 4.330924 40 H 6.806212 5.894800 6.578295 4.764075 3.649482 36 37 38 39 40 36 O 0.000000 37 O 2.544644 0.000000 38 O 2.537333 2.535570 0.000000 39 H 2.529902 3.172067 0.951008 0.000000 40 H 2.588289 0.951335 3.056726 3.477765 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.077087 -0.669404 0.149968 2 6 0 -6.147741 -2.002960 0.878800 3 8 0 -7.012909 0.244325 0.636431 4 7 0 -0.404754 1.214961 -0.069818 5 6 0 -1.431419 0.462707 -0.500879 6 6 0 -2.693300 0.527393 0.110314 7 7 0 -3.182055 1.242690 1.184665 8 6 0 -4.409569 0.881350 1.270950 9 7 0 -4.786267 -0.034025 0.319024 10 6 0 -3.673164 -0.267260 -0.432850 11 7 0 -3.537514 -1.091250 -1.470208 12 6 0 -2.317362 -1.065102 -1.950809 13 7 0 -1.274148 -0.354244 -1.535604 14 1 0 -6.204152 -0.822969 -0.914011 15 1 0 -7.116555 -2.469010 0.718836 16 1 0 -5.385598 -2.675293 0.504639 17 6 0 0.957567 1.080273 -0.545854 18 1 0 -0.562721 1.711712 0.778766 19 1 0 -5.112931 1.244704 1.988662 20 1 0 -2.126403 -1.705901 -2.792876 21 1 0 -6.003221 -1.856215 1.943370 22 1 0 -7.874167 -0.150147 0.633467 23 6 0 1.755768 2.333015 -0.196742 24 6 0 3.209119 2.282073 -0.689980 25 6 0 4.048378 1.261436 0.028320 26 6 0 4.726370 0.286559 -0.555361 27 15 0 5.760994 -0.869775 0.313233 28 1 0 1.425914 0.195762 -0.123227 29 1 0 0.928769 0.942475 -1.617334 30 1 0 1.264613 3.194405 -0.638464 31 1 0 1.747738 2.487532 0.881096 32 1 0 3.233921 2.098616 -1.759551 33 1 0 3.658857 3.259130 -0.527712 34 1 0 4.086802 1.355992 1.100943 35 1 0 4.704442 0.161900 -1.625507 36 8 0 7.191891 -0.867083 0.030201 37 8 0 5.066286 -2.265200 -0.017599 38 8 0 5.451504 -0.602477 1.857520 39 1 0 6.257558 -0.532359 2.357299 40 1 0 5.695842 -2.977648 -0.050997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6515416 0.0725622 0.0703335 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.7844050647 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.005338 0.000205 -0.000109 Ang= 0.61 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40034211 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000411 0.000059275 0.000002417 2 6 0.000013209 -0.000008808 0.000018819 3 8 0.000028213 -0.000001390 0.000021222 4 7 0.000050254 -0.000205270 -0.000031045 5 6 -0.000204735 0.000013078 -0.000101275 6 6 0.000027280 0.000025194 0.000024692 7 7 0.000013036 -0.000032889 0.000006136 8 6 -0.000008564 0.000083482 0.000018631 9 7 -0.000026152 -0.000123256 -0.000074008 10 6 -0.000056844 0.000029288 0.000060593 11 7 0.000019893 0.000011021 -0.000042741 12 6 -0.000023257 -0.000037914 0.000048620 13 7 -0.000000315 0.000091684 0.000008449 14 1 0.000008412 -0.000000726 0.000012259 15 1 -0.000007050 0.000008419 -0.000004024 16 1 -0.000000932 -0.000001779 -0.000001569 17 6 0.000131073 0.000006799 -0.000005065 18 1 0.000054649 0.000056063 0.000013768 19 1 0.000001888 -0.000015940 -0.000005372 20 1 -0.000004430 0.000012116 -0.000005775 21 1 0.000001844 -0.000000404 -0.000006032 22 1 -0.000024354 0.000004872 -0.000023899 23 6 0.000001343 -0.000110951 -0.000014745 24 6 0.000002123 0.000021508 0.000030728 25 6 0.000029882 0.000029894 0.000003101 26 6 -0.000106216 -0.000235692 -0.000110125 27 15 0.000095855 0.000271247 0.000154119 28 1 -0.000021593 0.000108856 -0.000060351 29 1 0.000007896 -0.000030543 0.000093068 30 1 0.000019633 0.000008158 0.000005420 31 1 -0.000022241 0.000032725 0.000000680 32 1 0.000007854 -0.000003819 0.000018800 33 1 0.000006233 -0.000007209 0.000005259 34 1 -0.000010153 -0.000009787 0.000004109 35 1 0.000010552 0.000002959 0.000013646 36 8 0.000021930 -0.000044389 0.000008231 37 8 -0.000062860 0.000032926 0.000026991 38 8 0.000024923 -0.000012813 -0.000116412 39 1 0.000010996 -0.000010472 0.000011063 40 1 -0.000009687 -0.000015515 -0.000008383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271247 RMS 0.000060364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267108 RMS 0.000036167 Search for a local minimum. Step number 46 out of a maximum of 216 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 31 32 37 38 39 40 41 42 43 44 45 46 DE= 8.68D-07 DEPred=-1.37D-06 R=-6.34D-01 Trust test=-6.34D-01 RLast= 6.21D-02 DXMaxT set to 1.20D-01 ITU= -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -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= 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00096 0.00130 0.00220 0.00252 Eigenvalues --- 0.00265 0.00293 0.00303 0.00360 0.00681 Eigenvalues --- 0.01344 0.01716 0.01882 0.02050 0.02138 Eigenvalues --- 0.02225 0.02429 0.02737 0.02841 0.03026 Eigenvalues --- 0.03156 0.03272 0.03456 0.03896 0.04140 Eigenvalues --- 0.04740 0.05152 0.05198 0.05383 0.05467 Eigenvalues --- 0.05611 0.05638 0.05730 0.06465 0.07639 Eigenvalues --- 0.08378 0.08596 0.09408 0.09665 0.10363 Eigenvalues --- 0.12145 0.12359 0.12951 0.13548 0.14683 Eigenvalues --- 0.15151 0.15399 0.15802 0.15920 0.15979 Eigenvalues --- 0.16001 0.16025 0.16104 0.16122 0.16309 Eigenvalues --- 0.16642 0.18833 0.19473 0.20362 0.20917 Eigenvalues --- 0.21216 0.21839 0.22047 0.22398 0.22725 Eigenvalues --- 0.23124 0.23414 0.24413 0.24800 0.25133 Eigenvalues --- 0.26037 0.26662 0.27813 0.28155 0.28870 Eigenvalues --- 0.29004 0.32486 0.33417 0.33702 0.33749 Eigenvalues --- 0.33774 0.33789 0.33815 0.33823 0.33854 Eigenvalues --- 0.34025 0.34445 0.34609 0.36793 0.38244 Eigenvalues --- 0.38468 0.38494 0.38503 0.40475 0.40877 Eigenvalues --- 0.41275 0.41964 0.43470 0.44386 0.46010 Eigenvalues --- 0.48795 0.49665 0.49727 0.51000 0.52257 Eigenvalues --- 0.54965 0.57914 0.58860 0.60139 0.62312 Eigenvalues --- 0.67562 0.68281 0.69540 0.77537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.43187271D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37753 0.43656 0.00000 0.18591 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03175927 RMS(Int)= 0.00022724 Iteration 2 RMS(Cart)= 0.00039428 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 0.00001 0.00002 -0.00004 -0.00002 2.87495 R2 2.63704 -0.00001 0.00003 -0.00008 -0.00004 2.63699 R3 2.73750 -0.00001 -0.00010 0.00021 0.00010 2.73760 R4 2.04560 -0.00001 -0.00002 0.00002 0.00001 2.04561 R5 2.05398 -0.00001 -0.00002 0.00004 0.00001 2.05399 R6 2.04657 -0.00000 0.00000 0.00001 0.00002 2.04659 R7 2.04905 -0.00001 -0.00000 0.00000 0.00000 2.04905 R8 1.79014 -0.00003 -0.00002 0.00004 0.00002 1.79016 R9 2.53938 -0.00027 0.00045 0.00006 0.00050 2.53988 R10 2.73891 -0.00005 0.00013 -0.00028 -0.00015 2.73876 R11 1.88197 -0.00002 0.00016 0.00005 0.00021 1.88218 R12 2.65241 0.00000 -0.00021 0.00031 0.00010 2.65251 R13 2.50900 -0.00003 0.00000 -0.00011 -0.00011 2.50889 R14 2.60807 0.00000 0.00007 -0.00010 -0.00003 2.60804 R15 2.59563 -0.00004 0.00015 -0.00025 -0.00010 2.59553 R16 2.42357 -0.00002 -0.00009 0.00019 0.00010 2.42367 R17 2.59518 0.00001 0.00009 -0.00023 -0.00014 2.59504 R18 2.01932 0.00000 0.00002 -0.00003 -0.00001 2.01931 R19 2.57635 -0.00002 -0.00003 0.00007 0.00004 2.57639 R20 2.51658 0.00003 -0.00013 0.00014 0.00001 2.51659 R21 2.47866 -0.00002 0.00004 -0.00009 -0.00004 2.47862 R22 2.51128 -0.00002 -0.00006 0.00007 0.00001 2.51129 R23 2.03193 0.00000 0.00001 -0.00003 -0.00002 2.03191 R24 2.88353 -0.00003 0.00003 0.00010 0.00013 2.88366 R25 2.05305 0.00007 0.00015 0.00034 0.00049 2.05354 R26 2.04220 -0.00007 -0.00026 -0.00042 -0.00068 2.04153 R27 2.90189 -0.00002 0.00008 -0.00001 0.00007 2.90196 R28 2.05133 -0.00002 -0.00010 -0.00009 -0.00019 2.05113 R29 2.05770 0.00002 0.00003 0.00008 0.00012 2.05781 R30 2.84214 0.00001 -0.00002 0.00000 -0.00002 2.84213 R31 2.05125 -0.00001 -0.00000 0.00003 0.00003 2.05128 R32 2.05558 -0.00001 -0.00000 0.00002 0.00001 2.05559 R33 2.50040 -0.00000 0.00001 0.00002 0.00003 2.50043 R34 2.03612 0.00000 0.00000 0.00000 0.00001 2.03613 R35 3.36032 0.00025 0.00016 -0.00017 -0.00001 3.36031 R36 2.03638 -0.00001 -0.00001 0.00002 0.00000 2.03638 R37 2.75640 -0.00005 -0.00002 0.00003 0.00001 2.75641 R38 3.01130 -0.00007 -0.00015 0.00041 0.00027 3.01157 R39 3.01886 -0.00011 -0.00005 0.00020 0.00016 3.01902 R40 1.79776 -0.00002 -0.00001 0.00004 0.00003 1.79779 R41 1.79715 -0.00001 -0.00003 0.00007 0.00004 1.79719 A1 1.95606 -0.00000 -0.00002 -0.00000 -0.00002 1.95604 A2 1.94974 0.00001 0.00003 -0.00008 -0.00005 1.94969 A3 1.91885 -0.00001 -0.00000 0.00004 0.00004 1.91889 A4 1.84387 -0.00000 0.00004 -0.00009 -0.00005 1.84382 A5 1.93565 -0.00000 0.00003 0.00002 0.00005 1.93570 A6 1.85618 0.00000 -0.00008 0.00010 0.00002 1.85620 A7 1.92489 0.00000 -0.00003 0.00004 0.00001 1.92490 A8 1.92408 -0.00000 0.00000 0.00003 0.00003 1.92411 A9 1.92359 0.00000 0.00007 -0.00011 -0.00004 1.92355 A10 1.88623 -0.00000 0.00000 -0.00001 -0.00001 1.88622 A11 1.89792 0.00000 0.00000 -0.00005 -0.00004 1.89788 A12 1.90648 0.00000 -0.00005 0.00010 0.00005 1.90653 A13 1.91341 0.00000 0.00004 -0.00008 -0.00004 1.91337 A14 2.16608 -0.00011 -0.00076 0.00173 0.00098 2.16706 A15 2.01681 0.00005 -0.00114 -0.00096 -0.00209 2.01473 A16 2.06611 0.00005 -0.00126 -0.00119 -0.00244 2.06367 A17 2.11928 0.00002 -0.00010 -0.00090 -0.00100 2.11828 A18 2.09896 -0.00006 0.00012 0.00110 0.00122 2.10018 A19 2.06486 0.00004 -0.00003 -0.00020 -0.00023 2.06463 A20 2.32025 0.00002 0.00002 -0.00019 -0.00017 2.32008 A21 2.02918 -0.00002 0.00005 0.00012 0.00018 2.02935 A22 1.93376 -0.00000 -0.00008 0.00007 -0.00001 1.93375 A23 1.81863 -0.00000 0.00005 -0.00005 0.00000 1.81863 A24 1.98636 0.00000 0.00002 -0.00004 -0.00002 1.98634 A25 2.18877 0.00001 0.00007 -0.00021 -0.00014 2.18863 A26 2.10792 -0.00001 -0.00009 0.00025 0.00016 2.10808 A27 2.23657 0.00002 -0.00011 0.00015 0.00004 2.23661 A28 2.19952 -0.00000 0.00012 -0.00020 -0.00008 2.19944 A29 1.84663 -0.00001 -0.00001 0.00001 0.00001 1.84664 A30 1.83940 0.00002 0.00002 0.00001 0.00002 1.83942 A31 2.20600 -0.00000 -0.00005 -0.00000 -0.00005 2.20595 A32 2.23777 -0.00001 0.00003 -0.00000 0.00003 2.23779 A33 1.94748 -0.00000 0.00001 -0.00006 -0.00005 1.94743 A34 2.24777 0.00002 -0.00003 0.00005 0.00001 2.24778 A35 2.02670 0.00000 0.00000 0.00003 0.00003 2.02673 A36 2.00871 -0.00002 0.00003 -0.00007 -0.00004 2.00867 A37 2.07105 -0.00003 0.00004 0.00009 0.00014 2.07119 A38 1.91798 -0.00010 -0.00008 0.00083 0.00074 1.91872 A39 1.93167 0.00012 0.00074 0.00011 0.00084 1.93251 A40 1.88856 -0.00004 -0.00089 -0.00124 -0.00213 1.88644 A41 1.93253 -0.00002 0.00009 -0.00051 -0.00042 1.93212 A42 1.92353 0.00005 -0.00000 0.00046 0.00046 1.92399 A43 1.86854 -0.00002 0.00013 0.00032 0.00045 1.86899 A44 1.97616 -0.00003 0.00004 -0.00015 -0.00011 1.97606 A45 1.89831 -0.00001 -0.00022 -0.00017 -0.00040 1.89792 A46 1.91677 0.00003 0.00019 0.00019 0.00038 1.91715 A47 1.90059 0.00003 0.00018 0.00056 0.00074 1.90133 A48 1.90670 -0.00003 -0.00017 -0.00009 -0.00026 1.90644 A49 1.86174 0.00000 -0.00002 -0.00034 -0.00036 1.86137 A50 1.97930 0.00002 0.00005 -0.00008 -0.00003 1.97927 A51 1.92168 -0.00002 -0.00005 0.00010 0.00005 1.92173 A52 1.88977 -0.00001 -0.00006 0.00019 0.00012 1.88989 A53 1.92107 -0.00000 0.00003 -0.00007 -0.00004 1.92103 A54 1.88345 -0.00000 -0.00002 -0.00002 -0.00004 1.88342 A55 1.86435 0.00001 0.00005 -0.00012 -0.00006 1.86428 A56 2.18370 0.00001 0.00009 0.00003 0.00011 2.18381 A57 2.02171 -0.00002 -0.00011 0.00011 0.00001 2.02172 A58 2.07777 0.00001 0.00002 -0.00014 -0.00012 2.07765 A59 2.16733 -0.00003 -0.00014 0.00019 0.00004 2.16737 A60 2.10933 0.00002 -0.00000 0.00011 0.00011 2.10944 A61 2.00612 0.00001 0.00014 -0.00027 -0.00013 2.00599 A62 2.06553 -0.00002 -0.00006 0.00027 0.00021 2.06574 A63 1.78685 0.00004 -0.00006 -0.00003 -0.00008 1.78677 A64 1.82416 -0.00002 0.00012 0.00001 0.00014 1.82430 A65 1.97035 -0.00001 0.00012 -0.00022 -0.00009 1.97025 A66 1.95769 0.00003 -0.00014 0.00001 -0.00013 1.95757 A67 1.83667 -0.00002 0.00002 -0.00007 -0.00005 1.83662 A68 1.95475 -0.00001 0.00013 -0.00042 -0.00029 1.95446 A69 1.93494 0.00002 -0.00002 -0.00037 -0.00039 1.93455 D1 1.09778 -0.00000 0.00006 -0.00001 0.00005 1.09782 D2 -3.10386 -0.00000 0.00005 0.00002 0.00007 -3.10379 D3 -0.99797 -0.00000 0.00003 0.00009 0.00012 -0.99785 D4 -3.11997 0.00000 0.00012 -0.00017 -0.00005 -3.12002 D5 -1.03841 -0.00000 0.00011 -0.00014 -0.00004 -1.03845 D6 1.06747 -0.00000 0.00009 -0.00007 0.00002 1.06749 D7 -1.06347 0.00000 0.00004 -0.00007 -0.00003 -1.06351 D8 1.01808 0.00000 0.00002 -0.00004 -0.00001 1.01806 D9 3.12396 0.00000 0.00001 0.00004 0.00004 3.12400 D10 -0.91538 -0.00000 0.00099 -0.00352 -0.00253 -0.91791 D11 -3.04258 -0.00001 0.00093 -0.00337 -0.00243 -3.04501 D12 1.23644 -0.00001 0.00099 -0.00345 -0.00246 1.23398 D13 -1.62068 0.00002 0.00202 -0.00178 0.00024 -1.62044 D14 1.48364 -0.00001 0.00213 -0.00338 -0.00125 1.48239 D15 0.51059 0.00002 0.00205 -0.00189 0.00016 0.51075 D16 -2.66828 -0.00001 0.00215 -0.00348 -0.00133 -2.66961 D17 2.56879 0.00001 0.00206 -0.00186 0.00021 2.56899 D18 -0.61008 -0.00001 0.00216 -0.00345 -0.00129 -0.61137 D19 3.00518 -0.00001 -0.00556 -0.00171 -0.00727 2.99791 D20 -0.15050 0.00003 -0.00622 -0.00186 -0.00808 -0.15858 D21 0.14696 0.00001 0.00698 0.00021 0.00718 0.15414 D22 -3.00873 0.00005 0.00632 0.00006 0.00638 -3.00235 D23 2.83318 -0.00001 -0.00314 -0.03179 -0.03493 2.79825 D24 -1.31018 -0.00002 -0.00259 -0.03180 -0.03438 -1.34456 D25 0.73212 0.00001 -0.00254 -0.03209 -0.03463 0.69749 D26 -0.59919 -0.00003 -0.01598 -0.03371 -0.04969 -0.64888 D27 1.54064 -0.00004 -0.01543 -0.03372 -0.04914 1.49150 D28 -2.70025 -0.00001 -0.01539 -0.03400 -0.04939 -2.74964 D29 -0.02594 0.00002 -0.00125 -0.00004 -0.00130 -0.02723 D30 3.11941 0.00002 -0.00080 -0.00038 -0.00118 3.11823 D31 3.12948 -0.00001 -0.00061 0.00009 -0.00051 3.12897 D32 -0.00836 -0.00002 -0.00015 -0.00024 -0.00039 -0.00876 D33 -3.12008 -0.00002 0.00096 0.00044 0.00140 -3.11867 D34 0.00786 0.00002 0.00032 0.00029 0.00061 0.00847 D35 -3.13834 0.00000 0.00032 -0.00032 -0.00000 -3.13834 D36 -0.00034 0.00001 -0.00012 0.00000 -0.00012 -0.00046 D37 3.14135 0.00000 -0.00013 0.00019 0.00005 3.14140 D38 0.00723 0.00000 -0.00010 0.00016 0.00006 0.00729 D39 0.00269 -0.00000 0.00022 -0.00008 0.00015 0.00284 D40 -3.13143 0.00000 0.00025 -0.00010 0.00015 -3.13128 D41 -0.00225 -0.00001 -0.00004 0.00008 0.00004 -0.00221 D42 -3.12594 0.00000 0.00013 -0.00021 -0.00008 -3.12602 D43 3.11425 -0.00001 0.00027 -0.00147 -0.00121 3.11304 D44 0.00398 0.00001 0.00018 -0.00013 0.00005 0.00403 D45 -0.04433 -0.00002 0.00011 -0.00120 -0.00110 -0.04543 D46 3.12859 -0.00000 0.00002 0.00014 0.00016 3.12875 D47 -3.11494 0.00002 -0.00032 0.00142 0.00110 -3.11384 D48 0.01900 0.00001 -0.00035 0.00144 0.00110 0.02010 D49 -0.00381 -0.00000 -0.00023 0.00012 -0.00012 -0.00393 D50 3.13013 -0.00001 -0.00026 0.00014 -0.00012 3.13001 D51 -0.00480 0.00000 0.00016 -0.00011 0.00005 -0.00475 D52 -3.13723 0.00001 0.00020 -0.00015 0.00006 -3.13717 D53 0.00412 0.00000 0.00002 0.00018 0.00020 0.00431 D54 3.14127 -0.00001 -0.00002 -0.00038 -0.00040 3.14086 D55 -0.00610 -0.00001 -0.00027 -0.00028 -0.00055 -0.00666 D56 3.13989 -0.00000 -0.00022 0.00027 0.00005 3.13994 D57 -3.12358 0.00003 -0.00003 -0.00239 -0.00242 -3.12600 D58 -1.00829 0.00005 0.00007 -0.00190 -0.00183 -1.01012 D59 1.02314 0.00006 0.00002 -0.00230 -0.00228 1.02085 D60 1.02028 -0.00004 -0.00097 -0.00275 -0.00371 1.01657 D61 3.13558 -0.00003 -0.00086 -0.00226 -0.00312 3.13246 D62 -1.11618 -0.00001 -0.00092 -0.00266 -0.00357 -1.11976 D63 -1.04382 -0.00004 -0.00118 -0.00311 -0.00429 -1.04811 D64 1.07147 -0.00003 -0.00108 -0.00262 -0.00370 1.06777 D65 3.10290 -0.00001 -0.00113 -0.00303 -0.00416 3.09874 D66 -1.19105 -0.00000 -0.00064 -0.00081 -0.00145 -1.19250 D67 0.97006 -0.00000 -0.00060 -0.00089 -0.00149 0.96857 D68 3.00245 -0.00001 -0.00060 -0.00087 -0.00147 3.00098 D69 2.97813 0.00000 -0.00051 -0.00089 -0.00140 2.97672 D70 -1.14396 0.00000 -0.00047 -0.00096 -0.00144 -1.14539 D71 0.88843 -0.00000 -0.00047 -0.00095 -0.00142 0.88701 D72 0.95101 0.00000 -0.00049 -0.00074 -0.00123 0.94978 D73 3.11212 0.00000 -0.00045 -0.00082 -0.00127 3.11085 D74 -1.13868 -0.00000 -0.00045 -0.00080 -0.00125 -1.13993 D75 2.16873 -0.00000 -0.00132 0.00084 -0.00048 2.16825 D76 -0.97718 -0.00000 -0.00129 0.00086 -0.00043 -0.97761 D77 0.00729 0.00001 -0.00132 0.00083 -0.00049 0.00680 D78 -3.13862 0.00000 -0.00129 0.00085 -0.00044 -3.13906 D79 -2.02117 -0.00000 -0.00138 0.00101 -0.00037 -2.02154 D80 1.11611 -0.00000 -0.00136 0.00104 -0.00032 1.11579 D81 3.09912 0.00001 -0.00025 0.00115 0.00090 3.10003 D82 -0.01006 -0.00001 0.00013 -0.00011 0.00002 -0.01004 D83 -0.03803 0.00001 -0.00028 0.00113 0.00085 -0.03718 D84 3.13597 -0.00000 0.00010 -0.00013 -0.00003 3.13594 D85 -2.02611 -0.00001 0.00141 -0.00234 -0.00093 -2.02704 D86 2.07865 -0.00001 0.00133 -0.00220 -0.00088 2.07777 D87 0.16655 0.00000 0.00129 -0.00213 -0.00084 0.16571 D88 1.08480 0.00000 0.00105 -0.00114 -0.00009 1.08471 D89 -1.09363 -0.00000 0.00097 -0.00100 -0.00004 -1.09366 D90 -3.00573 0.00001 0.00093 -0.00093 0.00000 -3.00572 D91 2.59690 -0.00000 0.00111 -0.00193 -0.00083 2.59607 D92 0.35693 0.00000 0.00114 -0.00211 -0.00097 0.35596 D93 -1.78369 -0.00002 0.00123 -0.00195 -0.00072 -1.78441 D94 -2.31481 0.00001 0.00207 -0.00207 -0.00001 -2.31481 D95 -0.05588 -0.00001 0.00200 -0.00172 0.00028 -0.05560 D96 2.09286 -0.00001 0.00208 -0.00202 0.00005 2.09292 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.135506 0.001800 NO RMS Displacement 0.031770 0.001200 NO Predicted change in Energy=-2.235377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.640433 -4.194162 2.092859 2 6 0 7.757737 -3.415257 2.770702 3 8 0 6.137490 -5.207698 2.909581 4 7 0 2.624322 -0.391899 -0.184070 5 6 0 3.791073 -1.058273 -0.217148 6 6 0 4.166398 -1.926303 0.820100 7 7 0 3.567735 -2.281019 2.011945 8 6 0 4.388965 -3.111716 2.541526 9 7 0 5.508340 -3.345681 1.781240 10 6 0 5.367212 -2.574878 0.665570 11 7 0 6.204625 -2.452670 -0.362678 12 6 0 5.745875 -1.614785 -1.261492 13 7 0 4.613032 -0.920113 -1.250562 14 1 0 6.989350 -4.595283 1.149914 15 1 0 8.602610 -4.068099 2.974155 16 1 0 8.099633 -2.613918 2.127375 17 6 0 2.250998 0.642800 -1.127713 18 1 0 2.122653 -0.450076 0.674402 19 1 0 4.248174 -3.611043 3.475709 20 1 0 6.366992 -1.460473 -2.125521 21 1 0 7.407524 -2.996513 3.707576 22 1 0 6.849820 -5.750574 3.218239 23 6 0 0.737297 0.835555 -1.116564 24 6 0 0.255675 1.903863 -2.109025 25 6 0 0.671015 3.299505 -1.732646 26 6 0 1.354881 4.125417 -2.507875 27 15 0 1.780817 5.792938 -2.060726 28 1 0 2.758720 1.575380 -0.896628 29 1 0 2.581451 0.336336 -2.109544 30 1 0 0.263479 -0.110242 -1.359643 31 1 0 0.405946 1.101936 -0.114039 32 1 0 0.604958 1.668348 -3.109435 33 1 0 -0.831272 1.875261 -2.140344 34 1 0 0.372742 3.629638 -0.751326 35 1 0 1.672496 3.823854 -3.492464 36 8 0 1.224174 6.885687 -2.850435 37 8 0 3.373846 5.757485 -2.087865 38 8 0 1.389781 5.905824 -0.515841 39 1 0 0.893499 6.699875 -0.349569 40 1 0 3.744504 6.596972 -2.338740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521359 0.000000 3 O 1.395436 2.420193 0.000000 4 N 5.980865 6.650062 6.716022 0.000000 5 C 4.825845 5.497003 5.700863 1.344045 0.000000 6 C 3.589421 4.349661 4.361042 2.395987 1.403648 7 N 3.620515 4.406623 3.996854 3.046520 2.552223 8 C 2.538129 3.390175 2.754260 4.235593 3.490614 9 N 1.448676 2.458386 2.266295 4.572180 3.489239 10 C 2.506057 3.294302 3.544101 3.607039 2.358707 11 N 3.041773 3.627230 4.278126 4.134881 2.791192 12 C 4.324938 4.852616 5.519080 3.521417 2.285085 13 N 5.099824 5.682031 6.165562 2.317624 1.327648 14 H 1.082491 2.147052 2.048693 6.204951 4.960672 15 H 2.154696 1.086925 2.716555 7.696022 6.511095 16 H 2.151192 1.083008 3.345078 6.345012 5.145921 17 C 7.282542 7.873350 8.101413 1.449287 2.468726 18 H 6.036599 6.703800 6.614371 0.996008 1.987056 19 H 2.824041 3.585025 2.537583 5.137486 4.512512 20 H 5.034138 5.452371 6.280654 4.349559 3.230946 21 H 2.151767 1.084310 2.671914 6.693873 5.677935 22 H 1.932031 2.545252 0.947311 7.625349 6.570807 23 C 8.393179 9.081124 9.049466 2.436606 3.704198 24 C 9.777877 10.410846 10.505069 3.819223 4.985227 25 C 10.316175 10.751270 11.126776 4.454207 5.569715 26 C 10.877463 11.212569 11.803780 5.236191 6.168720 27 P 11.857921 11.994045 12.833493 6.518093 7.374212 28 H 7.569170 7.959016 8.480181 2.096661 2.909222 29 H 7.393303 8.042711 8.280903 2.059032 2.643725 30 H 8.322482 9.173155 8.872111 2.652336 3.827268 31 H 8.472773 9.098110 9.044577 2.675377 4.016992 32 H 9.892413 10.563205 10.682578 4.108553 5.094224 33 H 10.515905 11.219582 11.146017 4.572543 5.802618 34 H 10.420421 10.796915 11.168396 4.643722 5.826392 35 H 10.961970 11.342933 11.936971 5.442794 6.249098 36 O 13.286650 13.431086 14.267741 7.876114 8.753838 37 O 11.277602 11.267802 12.363148 6.480828 7.080128 38 O 11.678372 11.757329 12.561236 6.426156 7.372521 39 H 12.556781 12.616249 13.413121 7.301808 8.282652 40 H 12.019736 11.935543 13.138551 7.398765 7.943935 6 7 8 9 10 6 C 0.000000 7 N 1.380114 0.000000 8 C 2.101916 1.282549 0.000000 9 N 2.176977 2.225461 1.373235 0.000000 10 C 1.373493 2.266538 2.182744 1.363368 0.000000 11 N 2.414620 3.552672 3.487888 2.424595 1.331724 12 C 2.631504 3.987925 4.306386 3.508652 2.186032 13 N 2.345110 3.686280 4.385574 3.984567 2.641704 14 H 3.898882 4.219758 3.301447 2.038006 2.635897 15 H 5.376543 5.428579 4.342423 3.394030 4.245830 16 H 4.201442 4.545574 3.766747 2.714790 3.099116 17 C 3.750070 4.487757 5.668387 5.914411 4.824946 18 H 2.525345 2.688797 3.963161 4.590478 3.878405 19 H 3.145996 2.091546 1.068572 2.128300 3.197305 20 H 3.706250 5.062386 5.331090 4.421998 3.167278 21 H 4.470768 4.258060 3.238000 2.727561 3.687065 22 H 5.251369 4.925956 3.671147 3.106131 4.335815 23 C 4.810120 5.245186 6.503633 6.974442 6.020230 24 C 6.208358 6.742802 7.991730 8.383458 7.340662 25 C 6.785520 7.318141 8.555434 8.938993 7.893927 26 C 7.456766 8.146650 9.331571 9.563735 8.429918 27 P 8.577694 9.217836 10.357414 10.591009 9.503435 28 H 4.146143 4.897562 6.037175 6.240851 5.144836 29 H 4.026712 4.980961 6.065363 6.104271 4.892535 30 H 4.825157 5.195959 6.422430 6.916775 6.018639 31 H 4.917708 5.095204 6.377408 7.029068 6.224220 32 H 6.406763 7.113654 8.312706 8.549990 7.411795 33 H 6.942105 7.339443 8.604692 9.100974 8.130074 34 H 6.908668 7.264951 8.509922 9.024595 8.090015 35 H 7.608026 8.435633 9.585946 9.691639 8.478440 36 O 9.989028 10.637834 11.791405 12.020290 10.910058 37 O 8.253786 9.025717 10.056065 10.118975 8.999066 38 O 8.416446 8.840678 9.982917 10.384096 9.441293 39 H 9.300051 9.663578 10.809442 11.258343 10.347254 40 H 9.099587 9.888298 10.885355 10.906040 9.786823 11 12 13 14 15 11 N 0.000000 12 C 1.311629 0.000000 13 N 2.381226 1.328918 0.000000 14 H 2.737611 4.030444 4.991597 0.000000 15 H 4.415246 5.667486 6.608690 2.491664 0.000000 16 H 3.133276 4.245334 5.141577 2.472644 1.756322 17 C 5.079210 4.162782 2.834959 7.421393 8.908472 18 H 4.663519 4.269891 3.182516 6.410427 7.769736 19 H 4.461248 5.354365 5.450858 3.727210 4.406991 20 H 2.029392 1.075241 2.033204 4.576334 6.148528 21 H 4.278983 5.418661 6.058362 3.045089 1.764776 22 H 4.910745 6.196083 6.950307 2.373212 2.441838 23 C 6.424363 5.577726 4.256953 8.585981 10.131286 24 C 7.577540 6.575827 5.262924 9.909690 11.453139 25 C 8.098467 7.080003 5.794573 10.514665 11.804481 26 C 8.449445 7.333773 6.136266 11.008055 12.235847 27 P 9.510178 8.440072 7.330952 12.056208 13.004881 28 H 5.327715 4.385587 3.129094 7.756523 8.999048 29 H 4.894639 3.813089 2.538472 7.373907 9.027592 30 H 6.463600 5.685944 4.425653 8.464680 10.197429 31 H 6.806006 6.100170 4.804159 8.797561 10.171112 32 H 7.475542 6.373608 5.120566 9.906340 11.570624 33 H 8.449552 7.497444 6.184357 10.670326 12.267019 34 H 8.435424 7.525610 6.239353 10.725835 11.868660 35 H 8.350479 7.151814 6.014823 10.986467 12.333960 36 O 10.871924 9.758511 8.658780 13.455583 14.434424 37 O 8.854164 7.788438 6.843023 11.433935 12.227269 38 O 9.647311 8.723022 7.584364 12.016786 12.793909 39 H 10.581933 9.670095 8.527071 12.922400 13.653820 40 H 9.583999 8.520499 7.644936 12.164140 12.867471 16 17 18 19 20 16 H 0.000000 17 C 7.443678 0.000000 18 H 6.520554 2.111509 0.000000 19 H 4.200714 6.578402 4.728304 0.000000 20 H 4.734934 4.728719 5.184099 6.363027 0.000000 21 H 1.767039 7.950747 6.604115 3.226903 6.121041 22 H 3.548328 8.995093 7.544037 3.378232 6.869779 23 C 8.753627 1.525965 2.603770 7.292972 6.163052 24 C 9.994254 2.556280 4.095621 8.805878 6.976191 25 C 10.249522 3.149662 4.686203 9.363690 7.433431 26 C 10.601691 3.851817 5.625967 10.199374 7.514628 27 P 11.320019 5.255046 6.824442 11.188155 8.581910 28 H 7.431027 1.086687 2.641059 6.945127 4.873009 29 H 7.556839 1.080329 2.929044 7.039518 4.190359 30 H 8.934931 2.138012 2.776573 7.177327 6.297823 31 H 8.833138 2.154660 2.444886 7.061244 6.793090 32 H 10.096144 2.772800 4.594404 9.192883 6.630132 33 H 10.868634 3.470557 4.696346 9.350954 7.933622 34 H 10.342811 3.548340 4.662506 9.236571 7.983024 35 H 10.692782 4.005723 5.985975 10.510339 7.199371 36 O 12.739428 6.557117 8.188112 12.623233 9.830182 37 O 10.496747 5.323785 6.908648 10.931016 7.814042 38 O 11.162200 5.368008 6.507784 10.708577 9.034713 39 H 12.033717 6.255915 7.326742 11.497896 9.985210 40 H 11.124470 6.256942 7.833921 11.758617 8.476163 21 22 23 24 25 21 H 0.000000 22 H 2.852251 0.000000 23 C 9.080143 9.976500 0.000000 24 C 10.440090 11.421599 1.535651 0.000000 25 C 10.705905 12.024676 2.540670 1.503990 0.000000 26 C 11.224447 12.669568 3.624962 2.510505 1.323171 27 P 11.924243 13.668026 5.153254 4.177714 2.748910 28 H 7.981997 9.345525 2.163762 2.800543 2.833733 29 H 8.260614 9.146296 2.153168 2.804706 3.545728 30 H 9.221965 9.805623 1.085414 2.149013 3.454214 31 H 8.967950 9.979203 1.088949 2.155375 2.742164 32 H 10.700816 11.579213 2.163930 1.085489 2.135553 33 H 11.216510 12.077539 2.142318 1.087774 2.109871 34 H 10.643112 12.070558 2.841338 2.198944 1.077472 35 H 11.456375 12.787021 3.930576 2.758196 2.091617 36 O 13.375321 15.104695 6.312485 5.128962 3.796859 37 O 11.246785 13.140493 5.667469 4.957200 3.670577 38 O 11.545652 13.402500 5.147255 4.454226 2.964817 39 H 12.365795 14.255550 5.916328 5.148227 3.677624 40 H 11.916821 13.891901 6.612937 5.852347 4.548293 26 27 28 29 30 26 C 0.000000 27 P 1.778199 0.000000 28 H 3.327096 4.483214 0.000000 29 H 4.002533 5.515242 1.742934 0.000000 30 H 4.522212 6.135256 3.046627 2.476848 0.000000 31 H 3.971444 5.261688 2.524311 3.049755 1.743904 32 H 2.638456 4.415278 3.089312 2.584678 2.518286 33 H 3.158725 4.709304 3.811142 3.743783 2.397957 34 H 2.072645 2.894316 3.151821 4.191538 3.790606 35 H 1.077606 2.436986 3.601927 3.860239 4.691627 36 O 2.784515 1.458627 5.862726 6.729422 7.217231 37 O 2.629881 1.593654 4.391745 5.478796 6.680936 38 O 2.671941 1.597599 4.557602 5.914318 6.178480 39 H 3.391017 2.130241 5.480764 6.814787 6.913384 40 H 3.442018 2.140053 5.316751 6.371875 7.619901 31 32 33 34 35 31 H 0.000000 32 H 3.054968 0.000000 33 H 2.496929 1.744909 0.000000 34 H 2.607013 3.075917 2.541036 0.000000 35 H 4.519595 2.435683 3.448782 3.039888 0.000000 36 O 6.450515 5.260337 5.462002 3.966491 3.160383 37 O 5.863323 5.042954 5.723411 3.914165 2.933670 38 O 4.920033 5.029800 4.880321 2.504165 3.643462 39 H 5.624065 5.745989 5.427580 3.139897 4.330834 40 H 6.803726 5.894239 6.578119 4.763793 3.648901 36 37 38 39 40 36 O 0.000000 37 O 2.544689 0.000000 38 O 2.537299 2.535700 0.000000 39 H 2.529468 3.172048 0.951031 0.000000 40 H 2.587904 0.951349 3.057019 3.477875 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.084213 -0.658056 0.150442 2 6 0 -6.156875 -2.018170 0.828190 3 8 0 -7.009143 0.242195 0.680816 4 7 0 -0.401289 1.195416 -0.048973 5 6 0 -1.436290 0.465855 -0.499494 6 6 0 -2.692333 0.516017 0.125061 7 7 0 -3.166147 1.193074 1.230416 8 6 0 -4.395604 0.837564 1.313979 9 7 0 -4.787554 -0.037853 0.331230 10 6 0 -3.682874 -0.250181 -0.439075 11 7 0 -3.562523 -1.034867 -1.508315 12 6 0 -2.346459 -0.999132 -1.998499 13 7 0 -1.294282 -0.312358 -1.565733 14 1 0 -6.222411 -0.769741 -0.917365 15 1 0 -7.130282 -2.471577 0.659947 16 1 0 -5.402864 -2.680467 0.421081 17 6 0 0.958248 1.065528 -0.533970 18 1 0 -0.548969 1.655015 0.822227 19 1 0 -5.089704 1.178221 2.051559 20 1 0 -2.167536 -1.608896 -2.865862 21 1 0 -6.001296 -1.913340 1.896148 22 1 0 -7.873375 -0.145571 0.669099 23 6 0 1.754982 2.321126 -0.191542 24 6 0 3.205990 2.272695 -0.691994 25 6 0 4.051865 1.257102 0.025677 26 6 0 4.729407 0.281759 -0.557782 27 15 0 5.770755 -0.869193 0.309912 28 1 0 1.433438 0.182771 -0.114657 29 1 0 0.920554 0.927326 -1.604760 30 1 0 1.258826 3.180021 -0.632281 31 1 0 1.752272 2.478234 0.886010 32 1 0 3.225959 2.085450 -1.761025 33 1 0 3.653761 3.251614 -0.535564 34 1 0 4.095767 1.355858 1.097715 35 1 0 4.702216 0.152749 -1.627292 36 8 0 7.200177 -0.865216 0.019511 37 8 0 5.076808 -2.267272 -0.011867 38 8 0 5.468947 -0.596559 1.854873 39 1 0 6.277720 -0.523062 2.349792 40 1 0 5.707783 -2.978426 -0.046450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6524132 0.0723112 0.0702667 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.3291846777 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.006935 -0.000449 0.000119 Ang= -0.80 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40034482 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025511 0.000066549 -0.000005594 2 6 0.000025421 -0.000005707 0.000021262 3 8 0.000031444 -0.000015819 0.000015593 4 7 0.000062529 -0.000031647 0.000078867 5 6 -0.000098377 -0.000059476 -0.000042805 6 6 -0.000026002 0.000068341 -0.000012700 7 7 0.000030847 -0.000083481 0.000024846 8 6 -0.000090252 0.000159189 0.000023371 9 7 0.000051828 -0.000114870 -0.000112887 10 6 -0.000002378 -0.000017538 0.000059208 11 7 0.000011784 -0.000002686 -0.000042554 12 6 0.000002580 0.000009221 0.000091534 13 7 -0.000004220 0.000049138 -0.000021299 14 1 0.000005539 -0.000001111 0.000011967 15 1 -0.000014991 0.000008408 -0.000007505 16 1 -0.000003076 -0.000003994 0.000003187 17 6 0.000094701 0.000021670 -0.000042863 18 1 0.000003904 -0.000008680 0.000007788 19 1 0.000017031 -0.000025072 -0.000004466 20 1 -0.000007419 -0.000007211 -0.000020936 21 1 0.000002977 0.000001096 -0.000010017 22 1 -0.000032101 0.000010275 -0.000018552 23 6 -0.000036618 -0.000054670 -0.000001963 24 6 -0.000024247 0.000013926 0.000009625 25 6 0.000018543 0.000038744 -0.000009121 26 6 -0.000064997 -0.000216174 -0.000092573 27 15 0.000126490 0.000271649 0.000197318 28 1 -0.000015874 0.000014901 -0.000017087 29 1 -0.000011887 -0.000013487 0.000030461 30 1 0.000016572 0.000008497 -0.000010235 31 1 0.000009240 0.000012694 -0.000016007 32 1 0.000008036 -0.000003304 0.000016092 33 1 0.000006951 -0.000003993 0.000010204 34 1 -0.000008878 -0.000015620 0.000008834 35 1 -0.000002547 -0.000005618 0.000011195 36 8 0.000029013 -0.000057103 0.000000263 37 8 -0.000128492 0.000052915 0.000018664 38 8 0.000030333 -0.000005991 -0.000179194 39 1 0.000017664 -0.000028411 0.000028355 40 1 -0.000005559 -0.000025550 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271649 RMS 0.000057855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227615 RMS 0.000030784 Search for a local minimum. Step number 47 out of a maximum of 216 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 31 37 38 39 40 41 42 43 44 45 46 47 DE= -2.70D-06 DEPred=-2.24D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.0183D-01 3.1917D-01 Trust test= 1.21D+00 RLast= 1.06D-01 DXMaxT set to 2.02D-01 ITU= 1 -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00096 0.00127 0.00221 0.00259 Eigenvalues --- 0.00268 0.00290 0.00302 0.00370 0.00631 Eigenvalues --- 0.01343 0.01716 0.01879 0.02052 0.02139 Eigenvalues --- 0.02225 0.02431 0.02737 0.02852 0.03036 Eigenvalues --- 0.03158 0.03274 0.03461 0.03883 0.04129 Eigenvalues --- 0.04738 0.05111 0.05198 0.05383 0.05471 Eigenvalues --- 0.05611 0.05638 0.05749 0.06469 0.07728 Eigenvalues --- 0.08379 0.08594 0.09405 0.09680 0.10419 Eigenvalues --- 0.12233 0.12388 0.12952 0.13500 0.14711 Eigenvalues --- 0.15124 0.15451 0.15779 0.15956 0.15986 Eigenvalues --- 0.16004 0.16033 0.16118 0.16146 0.16377 Eigenvalues --- 0.16713 0.18831 0.19456 0.20423 0.20917 Eigenvalues --- 0.21238 0.21830 0.22040 0.22400 0.22744 Eigenvalues --- 0.23274 0.23532 0.24508 0.24774 0.25199 Eigenvalues --- 0.26019 0.26682 0.27866 0.28145 0.28842 Eigenvalues --- 0.29030 0.32480 0.33524 0.33701 0.33755 Eigenvalues --- 0.33782 0.33801 0.33822 0.33853 0.33865 Eigenvalues --- 0.34069 0.34393 0.35120 0.36445 0.38241 Eigenvalues --- 0.38466 0.38499 0.38510 0.40398 0.40806 Eigenvalues --- 0.41295 0.42277 0.43605 0.44608 0.45993 Eigenvalues --- 0.48671 0.49664 0.49731 0.51143 0.52234 Eigenvalues --- 0.54861 0.57294 0.60071 0.61179 0.62278 Eigenvalues --- 0.67456 0.68353 0.70854 0.76248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.01357584D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07962 -0.82607 0.22363 -0.55866 -0.01720 RFO-DIIS coefs: 0.18588 -0.29787 0.15305 0.05764 0.00000 Iteration 1 RMS(Cart)= 0.03080064 RMS(Int)= 0.00021476 Iteration 2 RMS(Cart)= 0.00037527 RMS(Int)= 0.00004084 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87495 0.00001 -0.00001 0.00003 0.00002 2.87497 R2 2.63699 0.00000 -0.00003 0.00004 0.00000 2.63700 R3 2.73760 -0.00004 0.00006 -0.00011 -0.00005 2.73755 R4 2.04561 -0.00001 -0.00001 -0.00000 -0.00001 2.04560 R5 2.05399 -0.00002 0.00001 -0.00004 -0.00003 2.05396 R6 2.04659 -0.00001 0.00002 -0.00001 0.00001 2.04660 R7 2.04905 -0.00001 -0.00000 -0.00002 -0.00002 2.04903 R8 1.79016 -0.00004 0.00001 -0.00003 -0.00002 1.79014 R9 2.53988 -0.00012 0.00018 0.00011 0.00029 2.54017 R10 2.73876 0.00001 -0.00021 0.00012 -0.00010 2.73866 R11 1.88218 0.00001 0.00015 0.00003 0.00018 1.88236 R12 2.65251 -0.00004 0.00015 -0.00015 -0.00000 2.65251 R13 2.50889 -0.00001 -0.00001 0.00004 0.00003 2.50892 R14 2.60804 0.00001 -0.00004 0.00006 0.00002 2.60806 R15 2.59553 0.00002 -0.00015 0.00014 -0.00001 2.59551 R16 2.42367 -0.00007 0.00009 -0.00015 -0.00006 2.42361 R17 2.59504 0.00006 -0.00013 0.00019 0.00007 2.59511 R18 2.01931 0.00001 -0.00000 0.00001 0.00001 2.01932 R19 2.57639 -0.00006 0.00002 -0.00011 -0.00009 2.57630 R20 2.51659 0.00001 0.00006 -0.00004 0.00002 2.51662 R21 2.47862 -0.00003 -0.00004 0.00000 -0.00003 2.47859 R22 2.51129 -0.00001 0.00000 -0.00003 -0.00003 2.51126 R23 2.03191 0.00001 -0.00001 0.00003 0.00002 2.03193 R24 2.88366 0.00001 0.00012 0.00010 0.00022 2.88388 R25 2.05354 0.00000 0.00050 -0.00009 0.00041 2.05395 R26 2.04153 -0.00003 -0.00067 -0.00001 -0.00068 2.04085 R27 2.90196 -0.00000 0.00003 0.00006 0.00009 2.90205 R28 2.05113 -0.00001 -0.00018 -0.00002 -0.00021 2.05093 R29 2.05781 -0.00001 0.00013 -0.00006 0.00007 2.05788 R30 2.84213 0.00001 0.00000 -0.00000 0.00000 2.84213 R31 2.05128 -0.00001 0.00003 -0.00001 0.00002 2.05130 R32 2.05559 -0.00001 0.00001 -0.00001 0.00000 2.05560 R33 2.50043 0.00000 0.00003 -0.00001 0.00002 2.50045 R34 2.03613 0.00001 0.00001 0.00001 0.00002 2.03614 R35 3.36031 0.00023 -0.00004 0.00043 0.00039 3.36070 R36 2.03638 -0.00001 0.00000 -0.00002 -0.00002 2.03636 R37 2.75641 -0.00005 0.00001 -0.00003 -0.00003 2.75638 R38 3.01157 -0.00013 0.00029 -0.00024 0.00005 3.01162 R39 3.01902 -0.00016 0.00010 -0.00024 -0.00014 3.01888 R40 1.79779 -0.00002 0.00002 -0.00003 -0.00001 1.79778 R41 1.79719 -0.00003 0.00005 -0.00004 0.00001 1.79719 A1 1.95604 0.00000 -0.00005 0.00002 -0.00003 1.95601 A2 1.94969 0.00002 -0.00001 0.00007 0.00006 1.94975 A3 1.91889 -0.00001 0.00004 -0.00004 -0.00000 1.91889 A4 1.84382 -0.00001 -0.00005 -0.00001 -0.00005 1.84377 A5 1.93570 -0.00000 0.00007 -0.00005 0.00003 1.93573 A6 1.85620 0.00000 -0.00001 0.00001 0.00000 1.85620 A7 1.92490 -0.00001 0.00005 -0.00008 -0.00003 1.92488 A8 1.92411 -0.00000 0.00002 -0.00001 0.00001 1.92412 A9 1.92355 0.00000 -0.00005 0.00005 -0.00000 1.92355 A10 1.88622 0.00000 -0.00000 0.00002 0.00001 1.88624 A11 1.89788 0.00000 -0.00006 0.00005 -0.00002 1.89786 A12 1.90653 -0.00000 0.00004 -0.00002 0.00002 1.90655 A13 1.91337 0.00001 -0.00005 0.00008 0.00003 1.91340 A14 2.16706 -0.00011 0.00121 -0.00016 0.00072 2.16778 A15 2.01473 0.00005 -0.00138 0.00001 -0.00171 2.01301 A16 2.06367 0.00007 -0.00172 0.00017 -0.00189 2.06178 A17 2.11828 0.00003 -0.00084 0.00006 -0.00078 2.11750 A18 2.10018 -0.00006 0.00107 -0.00009 0.00099 2.10117 A19 2.06463 0.00002 -0.00024 0.00002 -0.00021 2.06442 A20 2.32008 0.00002 -0.00019 0.00005 -0.00015 2.31993 A21 2.02935 -0.00002 0.00016 0.00000 0.00016 2.02951 A22 1.93375 -0.00000 0.00004 -0.00005 -0.00001 1.93374 A23 1.81863 -0.00000 -0.00004 0.00002 -0.00002 1.81861 A24 1.98634 0.00002 -0.00001 0.00004 0.00003 1.98636 A25 2.18863 0.00002 -0.00014 0.00018 0.00004 2.18867 A26 2.10808 -0.00004 0.00016 -0.00023 -0.00007 2.10801 A27 2.23661 0.00000 0.00001 -0.00002 -0.00001 2.23660 A28 2.19944 0.00001 -0.00006 0.00006 0.00000 2.19944 A29 1.84664 -0.00002 0.00001 -0.00005 -0.00004 1.84660 A30 1.83942 0.00001 0.00000 0.00004 0.00004 1.83946 A31 2.20595 0.00000 0.00000 -0.00001 -0.00001 2.20594 A32 2.23779 -0.00001 -0.00001 -0.00003 -0.00004 2.23776 A33 1.94743 -0.00002 -0.00010 -0.00003 -0.00013 1.94731 A34 2.24778 0.00003 0.00007 0.00004 0.00011 2.24789 A35 2.02673 -0.00000 -0.00001 -0.00002 -0.00003 2.02670 A36 2.00867 -0.00002 -0.00006 -0.00002 -0.00008 2.00859 A37 2.07119 -0.00002 0.00010 -0.00002 0.00008 2.07126 A38 1.91872 -0.00002 0.00075 0.00011 0.00085 1.91957 A39 1.93251 0.00003 0.00090 -0.00014 0.00076 1.93327 A40 1.88644 -0.00001 -0.00208 -0.00004 -0.00212 1.88432 A41 1.93212 -0.00000 -0.00046 0.00010 -0.00036 1.93175 A42 1.92399 0.00000 0.00046 -0.00016 0.00030 1.92429 A43 1.86899 0.00000 0.00039 0.00012 0.00052 1.86951 A44 1.97606 0.00000 -0.00014 0.00009 -0.00005 1.97601 A45 1.89792 -0.00001 -0.00035 -0.00004 -0.00039 1.89753 A46 1.91715 0.00000 0.00035 -0.00011 0.00024 1.91739 A47 1.90133 0.00000 0.00074 -0.00006 0.00068 1.90201 A48 1.90644 -0.00001 -0.00030 0.00001 -0.00029 1.90615 A49 1.86137 0.00001 -0.00031 0.00012 -0.00019 1.86118 A50 1.97927 0.00002 0.00000 0.00003 0.00003 1.97930 A51 1.92173 -0.00001 0.00003 -0.00008 -0.00004 1.92168 A52 1.88989 -0.00001 0.00013 -0.00003 0.00010 1.88998 A53 1.92103 -0.00000 -0.00006 0.00000 -0.00006 1.92097 A54 1.88342 -0.00000 -0.00004 0.00001 -0.00003 1.88339 A55 1.86428 0.00001 -0.00007 0.00008 0.00001 1.86429 A56 2.18381 0.00001 0.00008 0.00004 0.00011 2.18392 A57 2.02172 -0.00002 0.00003 -0.00013 -0.00010 2.02162 A58 2.07765 0.00002 -0.00011 0.00010 -0.00001 2.07764 A59 2.16737 -0.00004 0.00006 -0.00018 -0.00012 2.16725 A60 2.10944 0.00001 0.00011 -0.00002 0.00009 2.10953 A61 2.00599 0.00003 -0.00015 0.00020 0.00005 2.00604 A62 2.06574 -0.00003 0.00038 -0.00018 0.00020 2.06594 A63 1.78677 0.00005 -0.00008 0.00018 0.00010 1.78687 A64 1.82430 -0.00004 -0.00009 -0.00021 -0.00030 1.82401 A65 1.97025 -0.00002 -0.00026 -0.00001 -0.00027 1.96998 A66 1.95757 0.00005 -0.00006 0.00030 0.00024 1.95780 A67 1.83662 -0.00003 0.00010 -0.00010 -0.00001 1.83662 A68 1.95446 0.00001 -0.00032 0.00011 -0.00021 1.95424 A69 1.93455 0.00006 -0.00033 0.00054 0.00021 1.93477 D1 1.09782 0.00000 -0.00005 -0.00007 -0.00011 1.09771 D2 -3.10379 -0.00000 -0.00000 -0.00010 -0.00010 -3.10390 D3 -0.99785 -0.00000 0.00003 -0.00010 -0.00007 -0.99793 D4 -3.12002 -0.00000 -0.00015 -0.00001 -0.00016 -3.12018 D5 -1.03845 -0.00000 -0.00010 -0.00005 -0.00015 -1.03860 D6 1.06749 -0.00000 -0.00007 -0.00005 -0.00012 1.06737 D7 -1.06351 0.00001 -0.00014 0.00002 -0.00012 -1.06362 D8 1.01806 0.00000 -0.00009 -0.00002 -0.00011 1.01795 D9 3.12400 0.00000 -0.00006 -0.00002 -0.00008 3.12392 D10 -0.91791 0.00000 -0.00375 0.00009 -0.00365 -0.92156 D11 -3.04501 -0.00001 -0.00367 -0.00000 -0.00367 -3.04869 D12 1.23398 -0.00001 -0.00368 0.00001 -0.00366 1.23032 D13 -1.62044 0.00001 0.00114 0.00025 0.00139 -1.61905 D14 1.48239 -0.00001 -0.00012 -0.00019 -0.00031 1.48208 D15 0.51075 0.00002 0.00104 0.00031 0.00136 0.51210 D16 -2.66961 -0.00000 -0.00022 -0.00013 -0.00035 -2.66996 D17 2.56899 0.00001 0.00110 0.00026 0.00136 2.57035 D18 -0.61137 -0.00001 -0.00016 -0.00018 -0.00034 -0.61171 D19 2.99791 0.00000 -0.00573 0.00030 -0.00543 2.99248 D20 -0.15858 0.00003 -0.00598 0.00013 -0.00584 -0.16442 D21 0.15414 -0.00001 0.00565 0.00015 0.00580 0.15994 D22 -3.00235 0.00002 0.00541 -0.00001 0.00538 -2.99697 D23 2.79825 -0.00002 -0.03620 -0.00017 -0.03639 2.76186 D24 -1.34456 -0.00001 -0.03568 -0.00005 -0.03575 -1.38032 D25 0.69749 -0.00000 -0.03593 -0.00001 -0.03596 0.66153 D26 -0.64888 -0.00001 -0.04783 -0.00005 -0.04786 -0.69673 D27 1.49150 -0.00001 -0.04731 0.00006 -0.04722 1.44428 D28 -2.74964 0.00001 -0.04756 0.00011 -0.04742 -2.79706 D29 -0.02723 0.00002 -0.00072 -0.00026 -0.00098 -0.02821 D30 3.11823 0.00001 -0.00075 -0.00004 -0.00079 3.11744 D31 3.12897 -0.00001 -0.00049 -0.00009 -0.00058 3.12839 D32 -0.00876 -0.00001 -0.00052 0.00013 -0.00039 -0.00915 D33 -3.11867 -0.00002 0.00100 -0.00005 0.00095 -3.11773 D34 0.00847 0.00001 0.00075 -0.00022 0.00054 0.00901 D35 -3.13834 0.00001 -0.00002 0.00026 0.00024 -3.13810 D36 -0.00046 0.00001 0.00001 0.00005 0.00006 -0.00040 D37 3.14140 0.00000 0.00004 -0.00004 -0.00000 3.14140 D38 0.00729 0.00000 0.00011 -0.00005 0.00006 0.00735 D39 0.00284 -0.00000 0.00001 0.00013 0.00014 0.00298 D40 -3.13128 0.00000 0.00009 0.00012 0.00021 -3.13107 D41 -0.00221 -0.00002 -0.00003 -0.00022 -0.00025 -0.00246 D42 -3.12602 0.00000 -0.00009 0.00012 0.00002 -3.12600 D43 3.11304 0.00000 -0.00102 -0.00006 -0.00108 3.11196 D44 0.00403 0.00002 0.00004 0.00031 0.00035 0.00438 D45 -0.04543 -0.00002 -0.00097 -0.00037 -0.00134 -0.04677 D46 3.12875 -0.00000 0.00009 -0.00001 0.00009 3.12884 D47 -3.11384 0.00001 0.00100 0.00011 0.00112 -3.11272 D48 0.02010 0.00001 0.00093 0.00012 0.00105 0.02115 D49 -0.00393 -0.00001 -0.00003 -0.00025 -0.00028 -0.00420 D50 3.13001 -0.00001 -0.00010 -0.00024 -0.00034 3.12967 D51 -0.00475 0.00001 0.00006 0.00006 0.00011 -0.00464 D52 -3.13717 0.00001 0.00015 0.00004 0.00020 -3.13698 D53 0.00431 -0.00001 0.00021 -0.00016 0.00005 0.00436 D54 3.14086 0.00001 -0.00038 0.00036 -0.00002 3.14084 D55 -0.00666 0.00001 -0.00064 0.00025 -0.00039 -0.00704 D56 3.13994 -0.00002 -0.00006 -0.00026 -0.00032 3.13962 D57 -3.12600 0.00001 -0.00252 -0.00017 -0.00270 -3.12870 D58 -1.01012 0.00001 -0.00191 -0.00023 -0.00214 -1.01226 D59 1.02085 0.00002 -0.00229 -0.00017 -0.00246 1.01840 D60 1.01657 -0.00001 -0.00385 -0.00014 -0.00399 1.01258 D61 3.13246 -0.00001 -0.00324 -0.00020 -0.00344 3.12902 D62 -1.11976 -0.00000 -0.00361 -0.00014 -0.00375 -1.12351 D63 -1.04811 -0.00001 -0.00433 -0.00026 -0.00459 -1.05270 D64 1.06777 -0.00001 -0.00372 -0.00031 -0.00404 1.06374 D65 3.09874 -0.00000 -0.00410 -0.00026 -0.00435 3.09439 D66 -1.19250 0.00000 -0.00108 0.00053 -0.00055 -1.19305 D67 0.96857 0.00000 -0.00113 0.00049 -0.00064 0.96793 D68 3.00098 -0.00000 -0.00112 0.00052 -0.00060 3.00038 D69 2.97672 0.00001 -0.00107 0.00057 -0.00050 2.97622 D70 -1.14539 0.00000 -0.00112 0.00053 -0.00059 -1.14598 D71 0.88701 0.00000 -0.00111 0.00056 -0.00055 0.88646 D72 0.94978 -0.00000 -0.00095 0.00046 -0.00049 0.94929 D73 3.11085 -0.00000 -0.00100 0.00042 -0.00058 3.11027 D74 -1.13993 -0.00001 -0.00099 0.00045 -0.00054 -1.14047 D75 2.16825 -0.00000 0.00030 -0.00062 -0.00032 2.16793 D76 -0.97761 -0.00000 0.00042 -0.00065 -0.00023 -0.97784 D77 0.00680 0.00000 0.00030 -0.00054 -0.00024 0.00656 D78 -3.13906 0.00000 0.00042 -0.00057 -0.00015 -3.13921 D79 -2.02154 -0.00000 0.00044 -0.00064 -0.00020 -2.02174 D80 1.11579 -0.00000 0.00055 -0.00066 -0.00011 1.11568 D81 3.10003 -0.00000 0.00093 -0.00031 0.00063 3.10065 D82 -0.01004 -0.00000 -0.00001 -0.00001 -0.00002 -0.01006 D83 -0.03718 -0.00000 0.00081 -0.00028 0.00054 -0.03664 D84 3.13594 -0.00000 -0.00013 0.00001 -0.00011 3.13583 D85 -2.02704 -0.00000 -0.00028 0.00018 -0.00009 -2.02713 D86 2.07777 -0.00001 -0.00011 0.00017 0.00005 2.07782 D87 0.16571 0.00001 -0.00017 0.00029 0.00012 0.16583 D88 1.08471 -0.00000 0.00062 -0.00009 0.00052 1.08523 D89 -1.09366 -0.00001 0.00078 -0.00011 0.00067 -1.09300 D90 -3.00572 0.00001 0.00073 0.00001 0.00074 -3.00499 D91 2.59607 0.00001 -0.00149 -0.00022 -0.00171 2.59436 D92 0.35596 0.00001 -0.00175 -0.00012 -0.00187 0.35409 D93 -1.78441 -0.00003 -0.00158 -0.00042 -0.00200 -1.78641 D94 -2.31481 0.00002 -0.00266 -0.00009 -0.00275 -2.31756 D95 -0.05560 -0.00001 -0.00228 -0.00027 -0.00255 -0.05815 D96 2.09292 -0.00002 -0.00258 -0.00017 -0.00275 2.09017 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.128329 0.001800 NO RMS Displacement 0.030826 0.001200 NO Predicted change in Energy=-4.679970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.630891 -4.202522 2.100551 2 6 0 7.768532 -3.429697 2.750994 3 8 0 6.125234 -5.196425 2.939429 4 7 0 2.637767 -0.376075 -0.175304 5 6 0 3.794652 -1.059342 -0.215736 6 6 0 4.172157 -1.917569 0.828851 7 7 0 3.585705 -2.245373 2.034404 8 6 0 4.402125 -3.080327 2.564657 9 7 0 5.506589 -3.342721 1.791882 10 6 0 5.360780 -2.586471 0.666951 11 7 0 6.184964 -2.492132 -0.374846 12 6 0 5.725761 -1.660607 -1.279293 13 7 0 4.603790 -0.948650 -1.262508 14 1 0 6.960798 -4.622626 1.159038 15 1 0 8.606797 -4.091521 2.952660 16 1 0 8.112720 -2.643095 2.090911 17 6 0 2.266936 0.654930 -1.123882 18 1 0 2.151762 -0.411749 0.693458 19 1 0 4.267595 -3.563509 3.508212 20 1 0 6.336493 -1.528382 -2.154329 21 1 0 7.437473 -2.991976 3.686145 22 1 0 6.833663 -5.746757 3.243801 23 6 0 0.751370 0.833467 -1.134148 24 6 0 0.274168 1.899977 -2.130743 25 6 0 0.670240 3.298492 -1.744391 26 6 0 1.357764 4.133230 -2.506844 27 15 0 1.761366 5.803359 -2.048043 28 1 0 2.762349 1.592890 -0.886911 29 1 0 2.614067 0.349900 -2.099993 30 1 0 0.290445 -0.116279 -1.385976 31 1 0 0.402840 1.094235 -0.135943 32 1 0 0.640664 1.670780 -3.126463 33 1 0 -0.811860 1.860974 -2.178439 34 1 0 0.353965 3.622862 -0.766783 35 1 0 1.693280 3.837690 -3.487303 36 8 0 1.206499 6.893659 -2.842350 37 8 0 3.354913 5.783075 -2.051627 38 8 0 1.346439 5.906937 -0.508826 39 1 0 0.842262 6.696826 -0.346511 40 1 0 3.721047 6.626523 -2.295752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521369 0.000000 3 O 1.395438 2.420179 0.000000 4 N 5.980489 6.649254 6.715636 0.000000 5 C 4.825869 5.496525 5.701064 1.344200 0.000000 6 C 3.589374 4.349147 4.361186 2.395597 1.403647 7 N 3.620492 4.405924 3.997122 3.045599 2.552148 8 C 2.538132 3.389613 2.754529 4.234775 3.490556 9 N 1.448650 2.458424 2.266231 4.571756 3.489280 10 C 2.505995 3.294167 3.544066 3.606944 2.358817 11 N 3.041690 3.627340 4.277989 4.135230 2.791378 12 C 4.324805 4.852402 5.518986 3.522006 2.285138 13 N 5.099704 5.681494 6.165602 2.318427 1.327663 14 H 1.082485 2.147053 2.048708 6.205020 4.960996 15 H 2.154673 1.086907 2.716458 7.695324 6.510727 16 H 2.151214 1.083013 3.345082 6.344306 5.145347 17 C 7.282575 7.871874 8.101562 1.449236 2.469286 18 H 6.034274 6.699968 6.612563 0.996103 1.986228 19 H 2.824006 3.584389 2.537863 5.136571 4.512462 20 H 5.034054 5.452333 6.280569 4.350279 3.230959 21 H 2.151767 1.084300 2.671919 6.692600 5.677137 22 H 1.932045 2.546685 0.947302 7.624963 6.570833 23 C 8.390068 9.083472 9.046107 2.437390 3.699700 24 C 9.775084 10.411641 10.502406 3.819784 4.981830 25 C 10.323669 10.763957 11.129184 4.453721 5.575792 26 C 10.886630 11.222329 11.808180 5.235295 6.176601 27 P 11.876059 12.015246 12.841864 6.516183 7.388388 28 H 7.581381 7.970107 8.487913 2.097314 2.924117 29 H 7.382682 8.024085 8.275614 2.057189 2.632521 30 H 8.309904 9.165972 8.863508 2.653892 3.812912 31 H 8.476211 9.113385 9.043014 2.675492 4.018539 32 H 9.884340 10.553003 10.678673 4.109425 5.086604 33 H 10.510485 11.221125 11.141038 4.573496 5.796586 34 H 10.433506 10.820774 11.172438 4.642962 5.836525 35 H 10.965816 11.341955 11.939863 5.442169 6.252986 36 O 13.303441 13.450556 14.275611 7.874687 8.766292 37 O 11.299768 11.288063 12.374762 6.478427 7.098066 38 O 11.701942 11.791626 12.570282 6.423005 7.389769 39 H 12.581419 12.653625 13.422243 7.299251 8.300111 40 H 12.044205 11.957397 13.151780 7.396362 7.962688 6 7 8 9 10 6 C 0.000000 7 N 1.380124 0.000000 8 C 2.101883 1.282519 0.000000 9 N 2.176970 2.225486 1.373271 0.000000 10 C 1.373487 2.266533 2.182705 1.363321 0.000000 11 N 2.414623 3.552679 3.487860 2.424543 1.331736 12 C 2.631347 3.987780 4.306224 3.508513 2.185933 13 N 2.344971 3.686139 4.385419 3.984459 2.641647 14 H 3.899087 4.220054 3.301706 2.037983 2.635932 15 H 5.376120 5.427967 4.341927 3.394023 4.245735 16 H 4.200860 4.544804 3.766181 2.714924 3.099039 17 C 3.749771 4.486166 5.667141 5.914241 4.825519 18 H 2.523454 2.686355 3.960659 4.588246 3.876586 19 H 3.145982 2.091546 1.068579 2.128295 3.197252 20 H 3.706100 5.062252 5.330960 4.421894 3.167205 21 H 4.469985 4.256968 3.237110 2.727557 3.686817 22 H 5.251503 4.926618 3.671984 3.106217 4.335545 23 C 4.808674 5.249042 6.505917 6.972397 6.015530 24 C 6.207026 6.745269 7.993136 8.381593 7.336820 25 C 6.789130 7.315304 8.554775 8.944340 7.902438 26 C 7.460552 8.140838 9.328647 9.569830 8.441060 27 P 8.584938 9.207426 10.352318 10.602949 9.524507 28 H 4.153880 4.893288 6.036649 6.250364 5.160755 29 H 4.018356 4.977225 6.059914 6.094984 4.880849 30 H 4.818484 5.204881 6.426429 6.907740 6.002054 31 H 4.920319 5.098433 6.380790 7.032165 6.226830 32 H 6.402515 7.116465 8.313269 8.544152 7.402275 33 H 6.939857 7.344979 8.608081 9.097511 8.122654 34 H 6.915274 7.261335 8.509925 9.034138 8.104296 35 H 7.609009 8.430551 9.582432 9.693783 8.483998 36 O 9.995528 10.628512 11.786778 12.031225 10.929141 37 O 8.262261 9.011376 10.048215 10.133234 9.025712 38 O 8.425969 8.828505 9.977696 10.399821 9.467596 39 H 9.310074 9.651848 10.804639 11.274803 10.374185 40 H 9.108685 9.873151 10.877057 10.921664 9.815579 11 12 13 14 15 11 N 0.000000 12 C 1.311611 0.000000 13 N 2.381258 1.328903 0.000000 14 H 2.737467 4.030426 4.991740 0.000000 15 H 4.415384 5.667374 6.608277 2.491679 0.000000 16 H 3.133527 4.245130 5.140928 2.472621 1.756320 17 C 5.080944 4.165253 2.837529 7.422713 8.907346 18 H 4.662187 4.269059 3.182218 6.408984 7.766092 19 H 4.461199 5.354203 5.450714 3.727424 4.406371 20 H 2.029368 1.075251 2.033148 4.576298 6.148601 21 H 4.279050 5.418309 6.057565 3.045079 1.764743 22 H 4.909990 6.195357 6.949890 2.371933 2.443066 23 C 6.415614 5.566511 4.246595 8.578151 10.132386 24 C 7.570423 6.566780 5.254916 9.903436 11.453023 25 C 8.112901 7.096991 5.808894 10.523552 11.817931 26 C 8.470106 7.358997 6.157156 11.022600 12.247497 27 P 9.548978 8.486354 7.367909 12.083900 13.029797 28 H 5.353868 4.418260 3.160919 7.774672 9.011792 29 H 4.878994 3.794513 2.519249 7.364874 9.009346 30 H 6.435248 5.651459 4.394660 8.442623 10.187640 31 H 6.808235 6.101631 4.805259 8.795811 10.185109 32 H 7.459256 6.353612 5.103148 9.895281 11.559373 33 H 8.435522 7.480006 6.169457 10.657864 12.266682 34 H 8.458565 7.552080 6.261429 10.739977 11.893494 35 H 8.362372 7.167111 6.027424 10.996008 12.334594 36 O 10.907189 9.800120 8.691336 13.481391 14.457549 37 O 8.905046 7.850212 6.891918 11.471243 12.252870 38 O 9.694000 8.777233 7.627415 12.048838 12.832141 39 H 10.629309 9.724471 8.569799 12.955044 13.695289 40 H 9.639016 8.586536 7.696108 12.205528 12.895458 16 17 18 19 20 16 H 0.000000 17 C 7.442113 0.000000 18 H 6.516502 2.110402 0.000000 19 H 4.200106 6.576789 4.725799 0.000000 20 H 4.734937 4.731803 5.183506 6.362896 0.000000 21 H 1.767044 7.948001 6.599430 3.225901 6.120898 22 H 3.549346 8.995179 7.542331 3.379526 6.868892 23 C 8.756539 1.526081 2.617596 7.297174 6.149203 24 C 9.995237 2.556372 4.104333 8.808800 6.964624 25 C 10.266572 3.150062 4.680161 9.360441 7.454742 26 C 10.615430 3.851980 5.615087 10.192537 7.547573 27 P 11.349592 5.255093 6.804103 11.175481 8.642772 28 H 7.445634 1.086903 2.624683 6.940556 4.911536 29 H 7.533716 1.079970 2.932099 7.035687 4.169814 30 H 8.925331 2.137750 2.806395 7.187085 6.256124 31 H 8.852614 2.154964 2.452473 7.064756 6.794132 32 H 10.082764 2.772552 4.605664 9.196267 6.604706 33 H 10.870240 3.470681 4.711276 9.357558 7.911211 34 H 10.374339 3.549029 4.652147 9.232335 8.015687 35 H 10.692346 4.005596 5.978855 10.504384 7.220178 36 O 12.766465 6.557393 8.170952 12.611594 9.885392 37 O 10.526048 5.323747 6.881781 10.913452 7.896694 38 O 11.209114 5.367419 6.482270 10.693881 9.104520 39 H 12.084482 6.256078 7.302614 11.483304 10.055288 40 H 11.155959 6.256807 7.806107 11.739738 8.565222 21 22 23 24 25 21 H 0.000000 22 H 2.854658 0.000000 23 C 9.086980 9.972968 0.000000 24 C 10.444152 11.418636 1.535697 0.000000 25 C 10.717096 12.028565 2.540733 1.503990 0.000000 26 C 11.228736 12.675549 3.624975 2.510588 1.323183 27 P 11.935536 13.679803 5.153167 4.177917 2.749022 28 H 7.986903 9.354614 2.163767 2.798654 2.832185 29 H 8.240920 9.139494 2.153215 2.806922 3.549523 30 H 9.223668 9.795449 1.085305 2.149472 3.454471 31 H 8.988411 9.978844 1.088984 2.155227 2.741780 32 H 10.693434 11.573822 2.163947 1.085500 2.135520 33 H 11.224793 12.071963 2.142429 1.087774 2.109852 34 H 10.665868 12.077294 2.841410 2.198883 1.077480 35 H 11.449823 12.790345 3.930634 2.758417 2.091671 36 O 13.385517 15.115764 6.312767 5.129570 3.797146 37 O 11.251260 13.155998 5.667347 4.957389 3.670833 38 O 11.571047 13.416424 5.146380 4.453775 2.964431 39 H 12.394837 14.269898 5.916722 5.149366 3.678631 40 H 11.921008 13.909460 6.612700 5.852217 4.548319 26 27 28 29 30 26 C 0.000000 27 P 1.778405 0.000000 28 H 3.324210 4.480876 0.000000 29 H 4.007170 5.519966 1.743152 0.000000 30 H 4.522593 6.135476 3.046413 2.475149 0.000000 31 H 3.970963 5.260949 2.525845 3.049763 1.743720 32 H 2.638526 4.415560 3.085969 2.587022 2.519033 33 H 3.158840 4.709660 3.809841 3.745194 2.398459 34 H 2.072656 2.894301 3.152068 4.194973 3.790595 35 H 1.077597 2.437204 3.597787 3.864862 4.692269 36 O 2.784854 1.458614 5.860253 6.734473 7.217992 37 O 2.630173 1.593679 4.389231 5.483666 6.681050 38 O 2.671748 1.597524 4.556177 5.917715 6.177673 39 H 3.391873 2.130316 5.479866 6.818905 6.913999 40 H 3.441827 2.139931 5.314263 6.376498 7.619849 31 32 33 34 35 31 H 0.000000 32 H 3.054861 0.000000 33 H 2.497033 1.744921 0.000000 34 H 2.606589 3.075859 2.540900 0.000000 35 H 4.519225 2.435919 3.449095 3.039926 0.000000 36 O 6.450103 5.261117 5.462826 3.966473 3.160992 37 O 5.862577 5.043153 5.723719 3.914465 2.933721 38 O 4.918488 5.029430 4.880131 2.503706 3.643269 39 H 5.623740 5.747165 5.429322 3.140751 4.331682 40 H 6.803050 5.893914 6.578105 4.764133 3.648181 36 37 38 39 40 36 O 0.000000 37 O 2.544468 0.000000 38 O 2.537428 2.535655 0.000000 39 H 2.529945 3.171084 0.951033 0.000000 40 H 2.587099 0.951344 3.057724 3.477339 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.091644 -0.646966 0.148652 2 6 0 -6.168224 -2.031643 0.774246 3 8 0 -7.005988 0.238286 0.720974 4 7 0 -0.397781 1.174081 -0.024445 5 6 0 -1.440919 0.468968 -0.495136 6 6 0 -2.691704 0.503664 0.140913 7 7 0 -3.151694 1.140299 1.275746 8 6 0 -4.383030 0.790555 1.355418 9 7 0 -4.789361 -0.042680 0.342261 10 6 0 -3.692386 -0.232716 -0.444618 11 7 0 -3.586313 -0.975953 -1.544558 12 6 0 -2.373798 -0.929972 -2.042573 13 7 0 -1.313090 -0.268410 -1.591778 14 1 0 -6.239273 -0.716583 -0.921457 15 1 0 -7.146115 -2.471719 0.596962 16 1 0 -5.422222 -2.682804 0.335625 17 6 0 0.958813 1.050418 -0.519061 18 1 0 -0.535916 1.595754 0.867369 19 1 0 -5.068765 1.107001 2.111387 20 1 0 -2.206147 -1.506716 -2.934438 21 1 0 -6.003179 -1.969011 1.844079 22 1 0 -7.873470 -0.141661 0.698708 23 6 0 1.753487 2.308985 -0.182271 24 6 0 3.202055 2.264340 -0.690230 25 6 0 4.054974 1.252755 0.024761 26 6 0 4.732395 0.278325 -0.560387 27 15 0 5.781331 -0.868239 0.304394 28 1 0 1.441424 0.169259 -0.104329 29 1 0 0.911926 0.913076 -1.589236 30 1 0 1.251847 3.165529 -0.621107 31 1 0 1.756225 2.467500 0.895111 32 1 0 3.217001 2.075181 -1.759017 33 1 0 3.647548 3.244951 -0.537944 34 1 0 4.104285 1.353760 1.096363 35 1 0 4.699885 0.146977 -1.629455 36 8 0 7.209321 -0.861032 0.007163 37 8 0 5.089959 -2.268964 -0.011496 38 8 0 5.485816 -0.593486 1.850119 39 1 0 6.296493 -0.519066 2.341778 40 1 0 5.723188 -2.977941 -0.049276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6539462 0.0720538 0.0701870 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1869.8952476376 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007698 -0.000426 0.000078 Ang= -0.88 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40034438 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021359 0.000040408 0.000000778 2 6 0.000014722 -0.000002283 0.000011495 3 8 0.000017059 -0.000013702 0.000006140 4 7 0.000073932 0.000196870 0.000151403 5 6 0.000067876 -0.000099303 -0.000015384 6 6 -0.000045625 0.000076617 -0.000047108 7 7 0.000041138 -0.000067215 0.000018658 8 6 -0.000082893 0.000103098 0.000029127 9 7 0.000051029 -0.000059421 -0.000083002 10 6 0.000038381 -0.000038606 0.000037248 11 7 -0.000019672 0.000003734 -0.000020769 12 6 0.000019236 0.000016563 0.000054223 13 7 0.000000489 -0.000035463 -0.000004639 14 1 0.000002065 -0.000000211 0.000004958 15 1 -0.000010261 0.000003251 -0.000004344 16 1 -0.000002672 -0.000002772 0.000003755 17 6 -0.000033841 0.000005389 -0.000085249 18 1 -0.000064330 -0.000071415 -0.000005315 19 1 0.000015072 -0.000017794 -0.000001001 20 1 -0.000005030 -0.000005927 -0.000014027 21 1 0.000002640 0.000000644 -0.000005450 22 1 -0.000019048 0.000010394 -0.000008114 23 6 -0.000043393 0.000048912 0.000030039 24 6 -0.000021333 -0.000010225 -0.000022350 25 6 -0.000002361 0.000018840 -0.000005239 26 6 -0.000003793 -0.000099111 -0.000035638 27 15 0.000069470 0.000130108 0.000130128 28 1 -0.000001281 -0.000087963 0.000045751 29 1 -0.000015696 0.000017566 -0.000046172 30 1 0.000002007 0.000002631 -0.000016268 31 1 0.000028175 -0.000019105 -0.000019437 32 1 0.000001962 0.000001530 0.000002381 33 1 0.000003694 -0.000001939 0.000008114 34 1 -0.000005059 -0.000008926 0.000002323 35 1 -0.000012694 -0.000005261 0.000002059 36 8 0.000021128 -0.000035900 0.000002701 37 8 -0.000093068 0.000042198 0.000010254 38 8 0.000021802 0.000019161 -0.000131064 39 1 0.000010746 -0.000033956 0.000021811 40 1 0.000000786 -0.000021417 -0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196870 RMS 0.000047073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114671 RMS 0.000023276 Search for a local minimum. Step number 48 out of a maximum of 216 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 31 37 39 40 41 42 43 44 45 46 47 48 DE= 4.37D-07 DEPred=-4.68D-07 R=-9.34D-01 Trust test=-9.34D-01 RLast= 1.05D-01 DXMaxT set to 1.01D-01 ITU= -1 1 -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00098 0.00121 0.00222 0.00259 Eigenvalues --- 0.00268 0.00302 0.00322 0.00372 0.00602 Eigenvalues --- 0.01350 0.01716 0.01871 0.02052 0.02141 Eigenvalues --- 0.02227 0.02432 0.02736 0.02860 0.03055 Eigenvalues --- 0.03166 0.03272 0.03473 0.03895 0.04129 Eigenvalues --- 0.04742 0.05077 0.05197 0.05383 0.05472 Eigenvalues --- 0.05613 0.05638 0.05733 0.06469 0.07710 Eigenvalues --- 0.08380 0.08594 0.09420 0.09671 0.10407 Eigenvalues --- 0.12218 0.12366 0.12953 0.13543 0.14688 Eigenvalues --- 0.15113 0.15467 0.15751 0.15964 0.15991 Eigenvalues --- 0.16005 0.16028 0.16121 0.16140 0.16381 Eigenvalues --- 0.16765 0.18831 0.19432 0.20424 0.20889 Eigenvalues --- 0.21188 0.21823 0.22040 0.22354 0.22630 Eigenvalues --- 0.23025 0.23564 0.24511 0.24655 0.25068 Eigenvalues --- 0.26040 0.26670 0.27850 0.28147 0.28847 Eigenvalues --- 0.29068 0.32470 0.33266 0.33691 0.33758 Eigenvalues --- 0.33781 0.33807 0.33824 0.33849 0.33857 Eigenvalues --- 0.34007 0.34373 0.35407 0.35784 0.38246 Eigenvalues --- 0.38465 0.38500 0.38505 0.40217 0.40747 Eigenvalues --- 0.41304 0.42247 0.43447 0.44389 0.45968 Eigenvalues --- 0.48726 0.49657 0.49729 0.51076 0.52000 Eigenvalues --- 0.54768 0.57007 0.60004 0.61341 0.62260 Eigenvalues --- 0.67243 0.68244 0.70315 0.75549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.40464567D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52815 0.14950 0.00000 0.32235 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01399301 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00008724 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 0.00001 0.00001 0.00001 0.00001 2.87499 R2 2.63700 0.00000 0.00003 0.00000 0.00003 2.63703 R3 2.73755 -0.00003 -0.00006 -0.00004 -0.00009 2.73746 R4 2.04560 -0.00000 -0.00000 -0.00001 -0.00001 2.04559 R5 2.05396 -0.00001 0.00000 -0.00002 -0.00002 2.05394 R6 2.04660 -0.00001 -0.00001 0.00001 -0.00000 2.04660 R7 2.04903 -0.00001 0.00001 -0.00002 -0.00001 2.04902 R8 1.79014 -0.00002 -0.00000 -0.00002 -0.00002 1.79012 R9 2.54017 0.00010 -0.00004 -0.00047 -0.00051 2.53966 R10 2.73866 0.00006 0.00015 -0.00014 0.00001 2.73867 R11 1.88236 0.00003 -0.00006 -0.00009 -0.00015 1.88221 R12 2.65251 -0.00004 -0.00013 0.00016 0.00003 2.65254 R13 2.50892 -0.00000 0.00001 0.00005 0.00007 2.50899 R14 2.60806 0.00001 0.00003 -0.00002 0.00002 2.60807 R15 2.59551 0.00004 0.00010 -0.00012 -0.00002 2.59550 R16 2.42361 -0.00006 -0.00004 -0.00001 -0.00004 2.42357 R17 2.59511 0.00005 0.00004 0.00002 0.00006 2.59516 R18 2.01932 0.00001 0.00001 0.00001 0.00002 2.01934 R19 2.57630 -0.00004 0.00003 -0.00004 -0.00001 2.57629 R20 2.51662 -0.00001 -0.00008 0.00014 0.00005 2.51667 R21 2.47859 -0.00003 0.00005 -0.00006 -0.00000 2.47858 R22 2.51126 -0.00001 -0.00002 0.00001 -0.00001 2.51125 R23 2.03193 0.00001 -0.00000 0.00002 0.00001 2.03194 R24 2.88388 0.00003 -0.00011 0.00009 -0.00003 2.88385 R25 2.05395 -0.00007 -0.00027 -0.00003 -0.00030 2.05365 R26 2.04085 0.00003 0.00040 -0.00005 0.00035 2.04119 R27 2.90205 0.00001 -0.00001 -0.00003 -0.00004 2.90201 R28 2.05093 0.00000 0.00010 0.00000 0.00011 2.05104 R29 2.05788 -0.00003 -0.00005 -0.00003 -0.00008 2.05780 R30 2.84213 0.00001 -0.00001 0.00003 0.00002 2.84215 R31 2.05130 -0.00000 -0.00002 -0.00000 -0.00002 2.05128 R32 2.05560 -0.00000 -0.00000 -0.00001 -0.00001 2.05558 R33 2.50045 0.00001 -0.00001 -0.00000 -0.00002 2.50044 R34 2.03614 0.00000 -0.00001 0.00000 -0.00001 2.03614 R35 3.36070 0.00011 -0.00016 0.00036 0.00020 3.36090 R36 2.03636 -0.00000 0.00000 -0.00001 -0.00001 2.03635 R37 2.75638 -0.00004 0.00001 -0.00003 -0.00002 2.75636 R38 3.01162 -0.00009 -0.00015 0.00001 -0.00014 3.01148 R39 3.01888 -0.00011 0.00004 -0.00019 -0.00015 3.01873 R40 1.79778 -0.00002 -0.00000 -0.00001 -0.00002 1.79776 R41 1.79719 -0.00003 -0.00003 -0.00000 -0.00003 1.79716 A1 1.95601 -0.00000 0.00001 -0.00006 -0.00005 1.95596 A2 1.94975 0.00001 -0.00001 0.00007 0.00006 1.94981 A3 1.91889 -0.00000 -0.00000 -0.00001 -0.00001 1.91888 A4 1.84377 -0.00001 0.00006 -0.00004 0.00002 1.84379 A5 1.93573 0.00000 -0.00000 0.00001 0.00000 1.93573 A6 1.85620 -0.00000 -0.00005 0.00003 -0.00002 1.85618 A7 1.92488 -0.00001 -0.00001 -0.00000 -0.00002 1.92486 A8 1.92412 0.00000 -0.00000 0.00000 0.00000 1.92412 A9 1.92355 0.00000 0.00005 -0.00003 0.00002 1.92357 A10 1.88624 0.00000 0.00000 0.00002 0.00002 1.88625 A11 1.89786 0.00000 0.00001 -0.00003 -0.00001 1.89785 A12 1.90655 -0.00000 -0.00004 0.00003 -0.00001 1.90654 A13 1.91340 0.00000 0.00001 -0.00001 -0.00000 1.91340 A14 2.16778 0.00000 -0.00084 0.00110 0.00024 2.16802 A15 2.01301 -0.00000 0.00082 0.00072 0.00152 2.01454 A16 2.06178 0.00001 0.00094 0.00082 0.00173 2.06352 A17 2.11750 -0.00001 0.00057 -0.00016 0.00041 2.11792 A18 2.10117 0.00002 -0.00071 0.00023 -0.00049 2.10068 A19 2.06442 -0.00001 0.00014 -0.00005 0.00008 2.06450 A20 2.31993 0.00001 0.00011 -0.00005 0.00007 2.32000 A21 2.02951 0.00001 -0.00009 0.00003 -0.00006 2.02945 A22 1.93374 -0.00002 -0.00003 0.00002 -0.00001 1.93373 A23 1.81861 0.00001 0.00004 -0.00001 0.00003 1.81863 A24 1.98636 0.00000 -0.00001 -0.00002 -0.00003 1.98633 A25 2.18867 0.00002 0.00005 0.00004 0.00009 2.18876 A26 2.10801 -0.00002 -0.00004 -0.00002 -0.00006 2.10795 A27 2.23660 -0.00001 -0.00007 -0.00001 -0.00008 2.23652 A28 2.19944 0.00002 0.00008 -0.00003 0.00005 2.19950 A29 1.84660 -0.00001 0.00002 -0.00001 0.00001 1.84661 A30 1.83946 0.00001 -0.00002 0.00003 0.00000 1.83946 A31 2.20594 -0.00001 -0.00001 0.00003 0.00001 2.20596 A32 2.23776 0.00000 0.00004 -0.00005 -0.00002 2.23774 A33 1.94731 -0.00001 0.00008 -0.00007 0.00001 1.94731 A34 2.24789 0.00001 -0.00007 0.00011 0.00004 2.24792 A35 2.02670 0.00000 0.00000 -0.00001 -0.00000 2.02670 A36 2.00859 -0.00001 0.00007 -0.00010 -0.00003 2.00856 A37 2.07126 0.00001 -0.00004 -0.00004 -0.00008 2.07118 A38 1.91957 0.00006 -0.00059 0.00041 -0.00019 1.91939 A39 1.93327 -0.00008 -0.00033 -0.00044 -0.00077 1.93250 A40 1.88432 0.00003 0.00118 0.00001 0.00119 1.88551 A41 1.93175 0.00002 0.00033 -0.00021 0.00012 1.93187 A42 1.92429 -0.00004 -0.00026 0.00009 -0.00017 1.92412 A43 1.86951 0.00002 -0.00030 0.00014 -0.00015 1.86935 A44 1.97601 0.00002 0.00009 -0.00006 0.00002 1.97603 A45 1.89753 -0.00000 0.00018 0.00002 0.00020 1.89773 A46 1.91739 -0.00002 -0.00013 -0.00007 -0.00020 1.91719 A47 1.90201 -0.00002 -0.00045 0.00004 -0.00041 1.90160 A48 1.90615 0.00001 0.00015 0.00006 0.00021 1.90636 A49 1.86118 0.00001 0.00016 0.00002 0.00018 1.86136 A50 1.97930 0.00000 0.00001 -0.00001 0.00000 1.97930 A51 1.92168 -0.00000 -0.00000 -0.00001 -0.00002 1.92166 A52 1.88998 -0.00000 -0.00011 0.00004 -0.00007 1.88992 A53 1.92097 -0.00000 0.00006 -0.00004 0.00002 1.92099 A54 1.88339 0.00000 0.00001 0.00002 0.00003 1.88342 A55 1.86429 0.00000 0.00004 -0.00000 0.00003 1.86432 A56 2.18392 0.00000 -0.00004 -0.00001 -0.00005 2.18387 A57 2.02162 -0.00001 -0.00000 -0.00002 -0.00002 2.02160 A58 2.07764 0.00001 0.00004 0.00003 0.00007 2.07770 A59 2.16725 -0.00001 -0.00001 -0.00004 -0.00005 2.16720 A60 2.10953 -0.00000 -0.00008 0.00007 -0.00001 2.10952 A61 2.00604 0.00002 0.00007 -0.00002 0.00005 2.00609 A62 2.06594 -0.00002 -0.00019 0.00010 -0.00009 2.06585 A63 1.78687 0.00003 -0.00007 0.00014 0.00007 1.78694 A64 1.82401 -0.00002 0.00022 -0.00031 -0.00009 1.82392 A65 1.96998 -0.00001 0.00024 -0.00026 -0.00001 1.96997 A66 1.95780 0.00003 -0.00020 0.00029 0.00009 1.95789 A67 1.83662 -0.00001 0.00003 0.00000 0.00004 1.83665 A68 1.95424 0.00002 0.00024 -0.00015 0.00009 1.95434 A69 1.93477 0.00005 -0.00008 0.00029 0.00022 1.93498 D1 1.09771 0.00000 0.00008 -0.00013 -0.00005 1.09766 D2 -3.10390 -0.00000 0.00007 -0.00011 -0.00004 -3.10394 D3 -0.99793 -0.00000 0.00004 -0.00008 -0.00004 -0.99797 D4 -3.12018 -0.00000 0.00015 -0.00018 -0.00002 -3.12020 D5 -1.03860 -0.00000 0.00015 -0.00015 -0.00001 -1.03861 D6 1.06737 -0.00000 0.00012 -0.00013 -0.00001 1.06736 D7 -1.06362 0.00000 0.00008 -0.00010 -0.00002 -1.06364 D8 1.01795 0.00000 0.00007 -0.00008 -0.00001 1.01795 D9 3.12392 0.00000 0.00004 -0.00005 -0.00000 3.12392 D10 -0.92156 0.00000 0.00275 -0.00384 -0.00109 -0.92265 D11 -3.04869 -0.00001 0.00272 -0.00387 -0.00115 -3.04983 D12 1.23032 -0.00000 0.00275 -0.00388 -0.00113 1.22919 D13 -1.61905 0.00001 0.00027 0.00107 0.00134 -1.61770 D14 1.48208 -0.00000 0.00157 -0.00087 0.00070 1.48278 D15 0.51210 0.00001 0.00032 0.00102 0.00133 0.51343 D16 -2.66996 -0.00000 0.00161 -0.00092 0.00069 -2.66927 D17 2.57035 0.00001 0.00031 0.00102 0.00133 2.57169 D18 -0.61171 -0.00000 0.00161 -0.00092 0.00069 -0.61102 D19 2.99248 0.00001 0.00208 0.00433 0.00641 2.99889 D20 -0.16442 0.00001 0.00200 0.00520 0.00720 -0.15722 D21 0.15994 -0.00004 -0.00156 -0.00558 -0.00714 0.15279 D22 -2.99697 -0.00003 -0.00164 -0.00471 -0.00635 -3.00332 D23 2.76186 -0.00002 0.02478 -0.01248 0.01230 2.77415 D24 -1.38032 -0.00001 0.02457 -0.01277 0.01180 -1.36852 D25 0.66153 -0.00002 0.02472 -0.01284 0.01189 0.67342 D26 -0.69673 0.00003 0.02848 -0.00233 0.02616 -0.67058 D27 1.44428 0.00003 0.02827 -0.00261 0.02566 1.46994 D28 -2.79706 0.00002 0.02843 -0.00268 0.02575 -2.77131 D29 -0.02821 0.00000 0.00013 0.00111 0.00124 -0.02697 D30 3.11744 0.00000 0.00023 0.00077 0.00099 3.11843 D31 3.12839 0.00000 0.00021 0.00026 0.00047 3.12885 D32 -0.00915 0.00000 0.00031 -0.00008 0.00022 -0.00893 D33 -3.11773 -0.00001 -0.00030 -0.00087 -0.00117 -3.11890 D34 0.00901 -0.00000 -0.00037 -0.00003 -0.00040 0.00861 D35 -3.13810 0.00001 -0.00000 -0.00008 -0.00008 -3.13818 D36 -0.00040 0.00001 -0.00010 0.00025 0.00016 -0.00024 D37 3.14140 -0.00000 -0.00004 0.00014 0.00010 3.14150 D38 0.00735 -0.00000 -0.00012 0.00016 0.00005 0.00739 D39 0.00298 -0.00000 0.00004 -0.00013 -0.00009 0.00289 D40 -3.13107 -0.00000 -0.00004 -0.00011 -0.00015 -3.13122 D41 -0.00246 -0.00001 0.00012 -0.00028 -0.00016 -0.00263 D42 -3.12600 0.00000 0.00008 -0.00005 0.00003 -3.12596 D43 3.11196 0.00000 0.00099 -0.00142 -0.00043 3.11153 D44 0.00438 0.00001 -0.00010 0.00021 0.00011 0.00449 D45 -0.04677 -0.00001 0.00103 -0.00164 -0.00061 -0.04738 D46 3.12884 -0.00000 -0.00006 -0.00001 -0.00007 3.12876 D47 -3.11272 0.00000 -0.00102 0.00155 0.00052 -3.11220 D48 0.02115 0.00000 -0.00095 0.00152 0.00058 0.02172 D49 -0.00420 -0.00000 0.00003 -0.00004 -0.00000 -0.00420 D50 3.12967 -0.00001 0.00011 -0.00006 0.00005 3.12972 D51 -0.00464 0.00000 -0.00001 -0.00010 -0.00011 -0.00475 D52 -3.13698 0.00001 -0.00010 -0.00007 -0.00018 -3.13716 D53 0.00436 -0.00001 -0.00006 -0.00004 -0.00009 0.00427 D54 3.14084 0.00001 0.00013 0.00002 0.00015 3.14099 D55 -0.00704 0.00001 0.00026 0.00010 0.00036 -0.00668 D56 3.13962 -0.00001 0.00007 0.00004 0.00012 3.13974 D57 -3.12870 -0.00002 0.00192 -0.00112 0.00080 -3.12789 D58 -1.01226 -0.00004 0.00153 -0.00109 0.00044 -1.01182 D59 1.01840 -0.00004 0.00176 -0.00110 0.00066 1.01906 D60 1.01258 0.00003 0.00252 -0.00069 0.00182 1.01440 D61 3.12902 0.00002 0.00213 -0.00067 0.00146 3.13048 D62 -1.12351 0.00001 0.00235 -0.00067 0.00168 -1.12183 D63 -1.05270 0.00002 0.00284 -0.00079 0.00205 -1.05066 D64 1.06374 0.00001 0.00245 -0.00077 0.00168 1.06542 D65 3.09439 0.00001 0.00268 -0.00077 0.00190 3.09629 D66 -1.19305 0.00000 0.00024 0.00011 0.00035 -1.19269 D67 0.96793 0.00000 0.00032 0.00005 0.00037 0.96830 D68 3.00038 0.00000 0.00030 0.00006 0.00036 3.00074 D69 2.97622 0.00000 0.00027 0.00011 0.00038 2.97660 D70 -1.14598 0.00000 0.00035 0.00004 0.00039 -1.14559 D71 0.88646 0.00000 0.00033 0.00005 0.00038 0.88684 D72 0.94929 -0.00000 0.00024 0.00002 0.00027 0.94956 D73 3.11027 -0.00000 0.00032 -0.00004 0.00028 3.11055 D74 -1.14047 -0.00000 0.00030 -0.00003 0.00027 -1.14020 D75 2.16793 -0.00000 -0.00044 0.00050 0.00006 2.16799 D76 -0.97784 -0.00000 -0.00049 0.00049 -0.00001 -0.97785 D77 0.00656 -0.00000 -0.00049 0.00056 0.00007 0.00663 D78 -3.13921 -0.00000 -0.00054 0.00054 -0.00000 -3.13921 D79 -2.02174 -0.00000 -0.00057 0.00057 0.00000 -2.02174 D80 1.11568 -0.00000 -0.00062 0.00055 -0.00007 1.11561 D81 3.10065 -0.00001 -0.00067 0.00036 -0.00031 3.10035 D82 -0.01006 0.00000 0.00008 -0.00017 -0.00009 -0.01015 D83 -0.03664 -0.00001 -0.00061 0.00038 -0.00023 -0.03687 D84 3.13583 0.00000 0.00014 -0.00015 -0.00002 3.13581 D85 -2.02713 0.00000 0.00094 -0.00037 0.00057 -2.02656 D86 2.07782 0.00000 0.00080 -0.00021 0.00059 2.07841 D87 0.16583 0.00001 0.00072 -0.00017 0.00056 0.16639 D88 1.08523 -0.00001 0.00023 0.00014 0.00037 1.08560 D89 -1.09300 -0.00001 0.00009 0.00029 0.00038 -1.09261 D90 -3.00499 0.00000 0.00001 0.00034 0.00035 -3.00464 D91 2.59436 -0.00000 0.00168 -0.00204 -0.00035 2.59401 D92 0.35409 0.00000 0.00183 -0.00211 -0.00028 0.35381 D93 -1.78641 -0.00002 0.00190 -0.00232 -0.00041 -1.78682 D94 -2.31756 0.00002 0.00284 -0.00300 -0.00015 -2.31772 D95 -0.05815 -0.00000 0.00263 -0.00290 -0.00027 -0.05842 D96 2.09017 -0.00001 0.00283 -0.00304 -0.00021 2.08996 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.059764 0.001800 NO RMS Displacement 0.014011 0.001200 NO Predicted change in Energy=-1.196823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.634596 -4.201242 2.096146 2 6 0 7.763030 -3.427123 2.760950 3 8 0 6.129144 -5.205117 2.923219 4 7 0 2.635484 -0.378682 -0.175664 5 6 0 3.795448 -1.056295 -0.214054 6 6 0 4.171133 -1.920412 0.826349 7 7 0 3.578931 -2.260820 2.025594 8 6 0 4.396632 -3.095291 2.554578 9 7 0 5.507332 -3.345686 1.786724 10 6 0 5.364387 -2.581559 0.666765 11 7 0 6.194520 -2.474731 -0.369121 12 6 0 5.736339 -1.638899 -1.270105 13 7 0 4.610305 -0.933357 -1.255053 14 1 0 6.973574 -4.611508 1.153523 15 1 0 8.603801 -4.085629 2.962999 16 1 0 8.107090 -2.633017 2.109847 17 6 0 2.262073 0.652159 -1.123414 18 1 0 2.140318 -0.427111 0.687197 19 1 0 4.258910 -3.586574 3.493488 20 1 0 6.351702 -1.496756 -2.140336 21 1 0 7.422865 -2.999179 3.697352 22 1 0 6.838634 -5.754299 3.227169 23 6 0 0.747038 0.835332 -1.124349 24 6 0 0.266683 1.901086 -2.120206 25 6 0 0.669909 3.299190 -1.739772 26 6 0 1.354989 4.129869 -2.508815 27 15 0 1.766754 5.799961 -2.056778 28 1 0 2.761853 1.588497 -0.889954 29 1 0 2.602114 0.345853 -2.101821 30 1 0 0.281394 -0.113415 -1.371462 31 1 0 0.405930 1.099208 -0.124445 32 1 0 0.625753 1.668361 -3.117803 33 1 0 -0.819755 1.865497 -2.160503 34 1 0 0.361229 3.626844 -0.760836 35 1 0 1.682959 3.830898 -3.490781 36 8 0 1.209410 6.889947 -2.849757 37 8 0 3.360097 5.775084 -2.071603 38 8 0 1.363013 5.908206 -0.514990 39 1 0 0.862407 6.699935 -0.350699 40 1 0 3.726975 6.616778 -2.320579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521377 0.000000 3 O 1.395455 2.420161 0.000000 4 N 5.980467 6.648942 6.715893 0.000000 5 C 4.825814 5.496652 5.700995 1.343931 0.000000 6 C 3.589321 4.349091 4.361188 2.395658 1.403665 7 N 3.620401 4.405416 3.997274 3.045993 2.552212 8 C 2.538065 3.389003 2.754789 4.235071 3.490595 9 N 1.448601 2.458439 2.266221 4.571825 3.489265 10 C 2.505981 3.294553 3.543938 3.606836 2.358779 11 N 3.041719 3.628308 4.277708 4.134923 2.791335 12 C 4.324826 4.853311 5.518712 3.521540 2.285109 13 N 5.099742 5.682150 6.165449 2.317901 1.327699 14 H 1.082480 2.147051 2.048721 6.205045 4.960876 15 H 2.154662 1.086899 2.716388 7.695029 6.510821 16 H 2.151222 1.083013 3.345077 6.343820 5.145563 17 C 7.282859 7.873332 8.101677 1.449241 2.469209 18 H 6.035540 6.701896 6.613612 0.996024 1.986853 19 H 2.823874 3.583420 2.538241 5.136999 4.512536 20 H 5.034090 5.453510 6.280212 4.349748 3.230945 21 H 2.151786 1.084295 2.671920 6.692255 5.677328 22 H 1.932053 2.547080 0.947292 7.625156 6.570711 23 C 8.390591 9.082302 9.046375 2.437224 3.701310 24 C 9.775805 10.412047 10.502510 3.819660 4.983142 25 C 10.322221 10.761605 11.129688 4.453836 5.573783 26 C 10.885189 11.222368 11.808536 5.235484 6.173983 27 P 11.872941 12.012697 12.842996 6.516817 7.383730 28 H 7.578655 7.968520 8.487174 2.096657 2.918918 29 H 7.386469 8.032244 8.276729 2.058190 2.636992 30 H 8.312509 9.166917 8.863740 2.653684 3.818009 31 H 8.474791 9.107145 9.043669 2.675386 4.017842 32 H 9.886542 10.557671 10.678294 4.109207 5.089448 33 H 10.511505 11.220371 11.141140 4.573248 5.798761 34 H 10.430552 10.814254 11.173390 4.643156 5.833063 35 H 10.965753 11.345936 11.939745 5.442230 6.251736 36 O 13.300717 13.448862 14.276610 7.875114 8.762264 37 O 11.296883 11.288047 12.376619 6.479853 7.092796 38 O 11.696519 11.783054 12.571525 6.423339 7.383195 39 H 12.575408 12.643507 13.423387 7.299401 8.293401 40 H 12.041233 11.957911 13.153899 7.397870 7.957273 6 7 8 9 10 6 C 0.000000 7 N 1.380133 0.000000 8 C 2.101896 1.282497 0.000000 9 N 2.176960 2.225471 1.373300 0.000000 10 C 1.373477 2.266526 2.182730 1.363316 0.000000 11 N 2.414646 3.552706 3.487910 2.424553 1.331763 12 C 2.631395 3.987834 4.306285 3.508528 2.185960 13 N 2.345077 3.686263 4.385534 3.984519 2.641702 14 H 3.899067 4.220171 3.301894 2.037919 2.635737 15 H 5.376057 5.427520 4.341411 3.394004 4.246025 16 H 4.200825 4.544210 3.765499 2.714967 3.099606 17 C 3.750227 4.487295 5.668099 5.914674 4.825559 18 H 2.524582 2.687639 3.961975 4.589534 3.877716 19 H 3.146018 2.091580 1.068587 2.128292 3.197264 20 H 3.706156 5.062314 5.331026 4.421912 3.167239 21 H 4.469918 4.256263 3.236241 2.727606 3.687303 22 H 5.251494 4.926849 3.672340 3.106230 4.335361 23 C 4.808718 5.246705 6.504140 6.972493 6.016905 24 C 6.207315 6.743894 7.992113 8.381952 7.338112 25 C 6.788798 7.318067 8.556827 8.943780 7.900174 26 C 7.460555 8.145409 9.332335 9.569615 8.438178 27 P 8.584730 9.215526 10.358878 10.602229 9.518955 28 H 4.152614 4.897476 6.039467 6.248873 5.156153 29 H 4.021437 4.978400 6.061668 6.098240 4.885177 30 H 4.819302 5.198566 6.421881 6.908845 6.006905 31 H 4.919233 5.097096 6.379395 7.030928 6.225781 32 H 6.403541 7.114370 8.311908 8.545459 7.405365 33 H 6.939982 7.341549 8.605353 9.097750 8.124860 34 H 6.914229 7.265149 8.512552 9.032641 8.100241 35 H 7.609611 8.434105 9.585535 9.694392 8.482788 36 O 9.995397 10.635798 11.792802 12.030680 10.924247 37 O 8.262963 9.022786 10.057809 10.133398 9.019386 38 O 8.424487 8.837298 9.984390 10.397489 9.459579 39 H 9.308248 9.660300 10.811005 11.272018 10.365769 40 H 9.109558 9.885489 10.887603 10.922010 9.808912 11 12 13 14 15 11 N 0.000000 12 C 1.311609 0.000000 13 N 2.381270 1.328897 0.000000 14 H 2.737003 4.030028 4.991500 0.000000 15 H 4.416181 5.668157 6.608842 2.491665 0.000000 16 H 3.135006 4.246506 5.141877 2.472618 1.756324 17 C 5.080408 4.164251 2.836439 7.422188 8.908587 18 H 4.663165 4.269757 3.182681 6.409914 7.767924 19 H 4.461225 5.354255 5.450842 3.727644 4.405514 20 H 2.029370 1.075258 2.033128 4.575796 6.149654 21 H 4.280196 5.419443 6.058418 3.045083 1.764725 22 H 4.909557 6.194921 6.949622 2.371537 2.443371 23 C 6.418875 5.571013 4.250903 8.580590 10.131683 24 C 7.573198 6.570486 5.258289 9.905229 11.453701 25 C 8.107908 7.090417 5.803113 10.520764 11.815170 26 C 8.462866 7.349102 6.148598 11.017844 12.246650 27 P 9.535398 8.468357 7.352966 12.075416 13.025677 28 H 5.344557 4.405469 3.147986 7.768812 9.009401 29 H 4.885010 3.801888 2.527098 7.367656 9.017244 30 H 6.445584 5.665138 4.407417 8.449477 10.189627 31 H 6.807399 6.101067 4.804827 8.796557 10.179388 32 H 7.465362 6.361607 5.110326 9.898273 11.564334 33 H 8.440775 7.487053 6.175676 10.661629 12.266605 34 H 8.450441 7.541830 6.252546 10.735843 11.886513 35 H 8.358223 7.161002 6.022122 10.992469 12.337776 36 O 10.895048 9.784150 8.678321 13.473503 14.454357 37 O 8.887736 7.826625 6.872624 11.460364 12.250605 38 O 9.676692 8.755282 7.609177 12.038551 12.821940 39 H 10.611610 9.702405 8.551709 12.944411 13.683500 40 H 9.620422 8.561381 7.675947 12.193613 12.893454 16 17 18 19 20 16 H 0.000000 17 C 7.443828 0.000000 18 H 6.518613 2.111388 0.000000 19 H 4.199074 6.577993 4.727145 0.000000 20 H 4.736722 4.730437 5.184095 6.362947 0.000000 21 H 1.767034 7.950210 6.601657 3.224470 6.122358 22 H 3.549618 8.995287 7.543511 3.380079 6.868325 23 C 8.755560 1.526068 2.610879 7.294581 6.154927 24 C 9.996170 2.556363 4.100308 8.807147 6.969447 25 C 10.262665 3.149866 4.683759 9.363849 7.446094 26 C 10.614119 3.851831 5.621148 10.198230 7.534045 27 P 11.343532 5.255128 6.815084 11.185853 8.618051 28 H 7.442549 1.086744 2.633702 6.945293 4.895841 29 H 7.544307 1.080154 2.930760 7.036792 4.178050 30 H 8.928013 2.137924 2.791430 7.179916 6.273232 31 H 8.844739 2.154775 2.448778 7.063387 6.793751 32 H 10.089627 2.772688 4.600319 9.193657 6.615127 33 H 10.870192 3.470649 4.703986 9.353370 7.920540 34 H 10.364605 3.548721 4.657951 9.237131 8.002504 35 H 10.696667 4.005519 5.982919 10.508778 7.211432 36 O 12.761759 6.557313 8.180218 12.621160 9.863226 37 O 10.522102 5.324386 6.896816 10.927889 7.863465 38 O 11.194857 5.366984 6.495052 10.705370 9.075364 39 H 12.068293 6.255537 7.314715 11.494619 10.026011 40 H 11.152255 6.257462 7.821801 11.755625 8.529427 21 22 23 24 25 21 H 0.000000 22 H 2.855360 0.000000 23 C 9.083994 9.973289 0.000000 24 C 10.443540 11.418839 1.535677 0.000000 25 C 10.716071 12.028688 2.540726 1.504000 0.000000 26 C 11.232051 12.675514 3.624959 2.510558 1.323174 27 P 11.938445 13.680094 5.153327 4.177973 2.749076 28 H 7.988440 9.353475 2.163719 2.799483 2.832824 29 H 8.249805 9.141011 2.153219 2.805944 3.547773 30 H 9.220690 9.796140 1.085362 2.149197 3.454341 31 H 8.979994 9.979156 1.088941 2.155333 2.742059 32 H 10.697336 11.573869 2.163910 1.085491 2.135537 33 H 11.221423 12.072250 2.142357 1.087768 2.109879 34 H 10.660504 12.077533 2.841395 2.198879 1.077477 35 H 11.457126 12.790146 3.930568 2.758349 2.091654 36 O 13.389043 15.116023 6.312621 5.129299 3.796928 37 O 11.259424 13.156895 5.668026 4.957765 3.671141 38 O 11.567504 13.416415 5.146338 4.453725 2.964363 39 H 12.389477 14.269701 5.916537 5.149271 3.678539 40 H 11.930706 13.910553 6.613328 5.852480 4.548558 26 27 28 29 30 26 C 0.000000 27 P 1.778509 0.000000 28 H 3.325440 4.481978 0.000000 29 H 4.004965 5.517893 1.743072 0.000000 30 H 4.522349 6.135468 3.046479 2.475903 0.000000 31 H 3.971252 5.261447 2.525031 3.049718 1.743850 32 H 2.638498 4.415628 3.087493 2.585972 2.518535 33 H 3.158831 4.709649 3.810373 3.744589 2.398168 34 H 2.072685 2.894374 3.151909 4.193412 3.790617 35 H 1.077592 2.437334 3.599538 3.862589 4.691855 36 O 2.784863 1.458602 5.861423 6.732325 7.217593 37 O 2.630275 1.593606 4.391094 5.481971 6.681544 38 O 2.671682 1.597445 4.556011 5.915502 6.177650 39 H 3.391952 2.130376 5.479552 6.816697 6.913846 40 H 3.441870 2.139917 5.316180 6.374768 7.620260 31 32 33 34 35 31 H 0.000000 32 H 3.054906 0.000000 33 H 2.497005 1.744929 0.000000 34 H 2.606902 3.075861 2.540892 0.000000 35 H 4.519419 2.435850 3.449061 3.039936 0.000000 36 O 6.450237 5.260937 5.462388 3.966212 3.161161 37 O 5.863646 5.043446 5.723979 3.914877 2.933721 38 O 4.918841 5.029361 4.880132 2.503722 3.643200 39 H 5.623851 5.747138 5.429259 3.140586 4.331835 40 H 6.804111 5.894063 6.578226 4.764531 3.648082 36 37 38 39 40 36 O 0.000000 37 O 2.544385 0.000000 38 O 2.537429 2.535569 0.000000 39 H 2.530179 3.171012 0.951017 0.000000 40 H 2.587041 0.951334 3.057865 3.477512 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.090363 -0.649407 0.149849 2 6 0 -6.167212 -2.020219 0.805256 3 8 0 -7.009303 0.246191 0.698256 4 7 0 -0.398967 1.178071 -0.035413 5 6 0 -1.439039 0.462477 -0.496201 6 6 0 -2.692783 0.507919 0.133352 7 7 0 -3.159280 1.167263 1.252465 8 6 0 -4.390264 0.816752 1.333830 9 7 0 -4.790316 -0.038240 0.336384 10 6 0 -3.689343 -0.242476 -0.441291 11 7 0 -3.576795 -1.008252 -1.525041 12 6 0 -2.362129 -0.970141 -2.018449 13 7 0 -1.304792 -0.297081 -1.576865 14 1 0 -6.232660 -0.742758 -0.919169 15 1 0 -7.143354 -2.466102 0.632964 16 1 0 -5.417796 -2.679261 0.384594 17 6 0 0.958586 1.051924 -0.526774 18 1 0 -0.542253 1.623096 0.844067 19 1 0 -5.080173 1.147552 2.079802 20 1 0 -2.189331 -1.564876 -2.897432 21 1 0 -6.007483 -1.933851 1.874238 22 1 0 -7.876029 -0.135629 0.679243 23 6 0 1.753030 2.311321 -0.192618 24 6 0 3.202330 2.264853 -0.698259 25 6 0 4.053852 1.254920 0.020742 26 6 0 4.731872 0.278773 -0.560821 27 15 0 5.779548 -0.865580 0.308620 28 1 0 1.439240 0.172181 -0.107205 29 1 0 0.915101 0.910357 -1.596727 30 1 0 1.252561 3.166770 -0.635053 31 1 0 1.753955 2.472995 0.884254 32 1 0 3.218811 2.072832 -1.766504 33 1 0 3.647843 3.245746 -0.547905 34 1 0 4.101574 1.358810 1.092136 35 1 0 4.700880 0.144598 -1.629578 36 8 0 7.208009 -0.858823 0.013709 37 8 0 5.089015 -2.267161 -0.004929 38 8 0 5.481317 -0.586942 1.853046 39 1 0 6.291003 -0.511275 2.346114 40 1 0 5.722412 -2.976105 -0.040182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6545212 0.0721178 0.0701793 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.0046514809 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 0.005205 0.000185 -0.000074 Ang= 0.60 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1377.40034569 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013213 0.000024289 -0.000000628 2 6 0.000008550 -0.000002497 0.000006654 3 8 0.000006781 -0.000009751 0.000002272 4 7 -0.000009845 0.000000051 0.000017372 5 6 0.000020858 -0.000035224 -0.000005310 6 6 -0.000031609 0.000033679 -0.000024725 7 7 0.000020980 -0.000034616 0.000016111 8 6 -0.000051625 0.000064530 0.000010884 9 7 0.000034696 -0.000037444 -0.000050902 10 6 0.000026294 -0.000021516 0.000022197 11 7 -0.000009450 0.000005610 -0.000011133 12 6 0.000009410 -0.000001395 0.000031340 13 7 0.000006113 0.000001323 0.000002336 14 1 0.000001667 0.000000654 0.000002329 15 1 -0.000005335 0.000001887 -0.000002617 16 1 -0.000001156 -0.000000840 0.000001858 17 6 0.000010970 0.000031658 -0.000029213 18 1 -0.000011123 -0.000002001 0.000014406 19 1 0.000009007 -0.000009959 -0.000001842 20 1 -0.000002497 -0.000003329 -0.000007784 21 1 0.000001258 0.000001057 -0.000002946 22 1 -0.000009430 0.000006334 -0.000002975 23 6 -0.000010007 -0.000015375 0.000009325 24 6 -0.000007974 0.000007086 -0.000001649 25 6 -0.000002560 0.000015487 -0.000007579 26 6 -0.000001136 -0.000065201 -0.000020713 27 15 0.000048198 0.000082255 0.000083777 28 1 -0.000004637 -0.000002058 -0.000005383 29 1 -0.000004953 -0.000006771 0.000015548 30 1 0.000006623 0.000003283 -0.000003287 31 1 0.000001486 0.000000958 -0.000007370 32 1 0.000002179 -0.000001636 0.000004706 33 1 0.000002456 -0.000002122 0.000006039 34 1 -0.000001881 -0.000006165 0.000002236 35 1 -0.000010208 -0.000002184 -0.000000135 36 8 0.000008551 -0.000020436 -0.000003741 37 8 -0.000057691 0.000024674 0.000012996 38 8 0.000014402 0.000007557 -0.000082430 39 1 0.000005397 -0.000018379 0.000014853 40 1 0.000000456 -0.000013474 -0.000004878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083777 RMS 0.000022459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070958 RMS 0.000011423 Search for a local minimum. Step number 49 out of a maximum of 216 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 31 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.31D-06 DEPred=-1.20D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 1.6972D-01 1.5502D-01 Trust test= 1.09D+00 RLast= 5.17D-02 DXMaxT set to 1.55D-01 ITU= 1 -1 1 -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -1 1 -1 1 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 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00097 0.00116 0.00222 0.00258 Eigenvalues --- 0.00266 0.00302 0.00316 0.00378 0.00558 Eigenvalues --- 0.01345 0.01717 0.01876 0.02052 0.02141 Eigenvalues --- 0.02226 0.02430 0.02735 0.02881 0.03069 Eigenvalues --- 0.03179 0.03281 0.03484 0.03903 0.04142 Eigenvalues --- 0.04744 0.05113 0.05202 0.05383 0.05475 Eigenvalues --- 0.05612 0.05638 0.05718 0.06473 0.07728 Eigenvalues --- 0.08380 0.08593 0.09432 0.09648 0.10405 Eigenvalues --- 0.12240 0.12358 0.12955 0.13670 0.14499 Eigenvalues --- 0.14992 0.15489 0.15783 0.15943 0.15969 Eigenvalues --- 0.16001 0.16012 0.16095 0.16139 0.16331 Eigenvalues --- 0.16698 0.18826 0.19382 0.20376 0.20973 Eigenvalues --- 0.21109 0.21772 0.21988 0.22126 0.22474 Eigenvalues --- 0.23017 0.23705 0.24420 0.24630 0.24986 Eigenvalues --- 0.26069 0.26665 0.27720 0.28155 0.28859 Eigenvalues --- 0.29101 0.32158 0.32636 0.33687 0.33758 Eigenvalues --- 0.33775 0.33804 0.33824 0.33850 0.33863 Eigenvalues --- 0.33973 0.34453 0.34957 0.35585 0.38254 Eigenvalues --- 0.38466 0.38498 0.38504 0.39989 0.40736 Eigenvalues --- 0.41288 0.42164 0.43111 0.44202 0.45915 Eigenvalues --- 0.49012 0.49659 0.49735 0.51017 0.51791 Eigenvalues --- 0.54862 0.56696 0.59568 0.60387 0.62295 Eigenvalues --- 0.67017 0.67962 0.69252 0.75912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.32786742D-07. 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: 1.26882 0.05560 -0.60758 0.17611 0.10706 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131049 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87499 0.00000 0.00002 0.00000 0.00002 2.87500 R2 2.63703 0.00000 0.00003 -0.00001 0.00002 2.63705 R3 2.73746 -0.00002 -0.00008 -0.00000 -0.00009 2.73737 R4 2.04559 -0.00000 -0.00001 0.00000 -0.00001 2.04558 R5 2.05394 -0.00001 -0.00002 0.00000 -0.00002 2.05392 R6 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R7 2.04902 -0.00000 -0.00001 0.00000 -0.00001 2.04901 R8 1.79012 -0.00001 -0.00002 -0.00000 -0.00002 1.79010 R9 2.53966 0.00003 -0.00010 0.00007 -0.00003 2.53963 R10 2.73867 0.00002 0.00003 0.00003 0.00006 2.73873 R11 1.88221 0.00002 -0.00001 0.00003 0.00002 1.88223 R12 2.65254 -0.00002 -0.00005 -0.00001 -0.00006 2.65248 R13 2.50899 -0.00000 0.00006 -0.00004 0.00002 2.50901 R14 2.60807 0.00001 0.00003 0.00000 0.00003 2.60811 R15 2.59550 0.00003 0.00004 0.00001 0.00005 2.59555 R16 2.42357 -0.00004 -0.00007 -0.00001 -0.00008 2.42349 R17 2.59516 0.00003 0.00008 0.00002 0.00010 2.59526 R18 2.01934 0.00000 0.00001 -0.00000 0.00001 2.01935 R19 2.57629 -0.00003 -0.00004 -0.00002 -0.00006 2.57623 R20 2.51667 -0.00001 -0.00001 -0.00001 -0.00001 2.51666 R21 2.47858 -0.00002 0.00001 -0.00003 -0.00002 2.47856 R22 2.51125 0.00000 -0.00002 0.00001 -0.00001 2.51124 R23 2.03194 0.00000 0.00001 -0.00000 0.00001 2.03196 R24 2.88385 0.00000 0.00004 -0.00003 0.00000 2.88386 R25 2.05365 -0.00001 -0.00006 0.00001 -0.00005 2.05360 R26 2.04119 -0.00001 0.00002 -0.00003 -0.00001 2.04118 R27 2.90201 0.00000 0.00002 -0.00000 0.00001 2.90202 R28 2.05104 -0.00000 -0.00000 -0.00000 -0.00000 2.05103 R29 2.05780 -0.00001 -0.00003 0.00000 -0.00003 2.05777 R30 2.84215 0.00000 0.00000 0.00001 0.00001 2.84216 R31 2.05128 -0.00000 -0.00001 -0.00000 -0.00001 2.05127 R32 2.05558 -0.00000 -0.00001 -0.00000 -0.00001 2.05557 R33 2.50044 0.00000 -0.00000 -0.00000 -0.00000 2.50043 R34 2.03614 0.00000 0.00000 -0.00000 -0.00000 2.03614 R35 3.36090 0.00007 0.00019 0.00009 0.00028 3.36117 R36 2.03635 -0.00000 -0.00001 -0.00000 -0.00001 2.03634 R37 2.75636 -0.00002 -0.00002 -0.00001 -0.00002 2.75633 R38 3.01148 -0.00006 -0.00011 -0.00002 -0.00013 3.01134 R39 3.01873 -0.00007 -0.00012 -0.00006 -0.00018 3.01855 R40 1.79776 -0.00001 -0.00002 -0.00001 -0.00002 1.79774 R41 1.79716 -0.00002 -0.00002 -0.00001 -0.00003 1.79713 A1 1.95596 0.00000 -0.00002 -0.00001 -0.00003 1.95594 A2 1.94981 0.00001 0.00005 0.00002 0.00007 1.94988 A3 1.91888 -0.00000 -0.00001 -0.00001 -0.00002 1.91886 A4 1.84379 -0.00000 0.00001 -0.00002 -0.00001 1.84378 A5 1.93573 0.00000 0.00000 0.00000 0.00000 1.93574 A6 1.85618 0.00000 -0.00003 0.00002 -0.00001 1.85617 A7 1.92486 -0.00000 -0.00002 0.00001 -0.00001 1.92484 A8 1.92412 0.00000 0.00000 -0.00000 -0.00000 1.92412 A9 1.92357 0.00000 0.00003 -0.00000 0.00003 1.92360 A10 1.88625 0.00000 0.00001 -0.00001 0.00001 1.88626 A11 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A12 1.90654 -0.00000 -0.00002 0.00000 -0.00002 1.90652 A13 1.91340 0.00000 0.00002 -0.00001 0.00001 1.91341 A14 2.16802 -0.00001 -0.00004 0.00009 0.00005 2.16807 A15 2.01454 0.00001 0.00023 -0.00003 0.00021 2.01474 A16 2.06352 0.00000 0.00030 -0.00009 0.00021 2.06373 A17 2.11792 -0.00000 0.00010 -0.00008 0.00002 2.11794 A18 2.10068 0.00001 -0.00011 0.00009 -0.00001 2.10067 A19 2.06450 -0.00000 0.00001 -0.00001 -0.00001 2.06449 A20 2.32000 0.00001 0.00001 0.00000 0.00002 2.32001 A21 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 A22 1.93373 -0.00001 -0.00001 -0.00002 -0.00003 1.93370 A23 1.81863 0.00000 0.00001 0.00001 0.00002 1.81865 A24 1.98633 0.00001 0.00001 0.00000 0.00001 1.98634 A25 2.18876 0.00001 0.00008 0.00001 0.00010 2.18886 A26 2.10795 -0.00002 -0.00009 -0.00002 -0.00011 2.10783 A27 2.23652 -0.00001 -0.00006 -0.00001 -0.00007 2.23645 A28 2.19950 0.00001 0.00006 0.00001 0.00007 2.19957 A29 1.84661 -0.00001 -0.00001 -0.00001 -0.00002 1.84658 A30 1.83946 0.00000 0.00001 0.00002 0.00003 1.83949 A31 2.20596 -0.00000 0.00001 -0.00002 -0.00002 2.20594 A32 2.23774 -0.00000 -0.00001 0.00001 -0.00001 2.23773 A33 1.94731 -0.00000 -0.00002 0.00002 -0.00000 1.94731 A34 2.24792 0.00001 0.00003 -0.00002 0.00002 2.24794 A35 2.02670 -0.00000 -0.00002 0.00003 0.00001 2.02671 A36 2.00856 -0.00001 -0.00002 -0.00001 -0.00003 2.00853 A37 2.07118 0.00000 -0.00002 0.00002 -0.00000 2.07118 A38 1.91939 -0.00001 0.00003 -0.00009 -0.00005 1.91933 A39 1.93250 0.00001 -0.00010 0.00008 -0.00002 1.93248 A40 1.88551 -0.00000 0.00007 -0.00007 -0.00000 1.88551 A41 1.93187 0.00000 0.00004 -0.00000 0.00004 1.93190 A42 1.92412 0.00000 -0.00007 0.00006 -0.00001 1.92411 A43 1.86935 0.00000 0.00003 0.00002 0.00005 1.86940 A44 1.97603 0.00000 0.00003 -0.00003 -0.00000 1.97602 A45 1.89773 -0.00000 -0.00000 -0.00002 -0.00002 1.89771 A46 1.91719 0.00000 -0.00005 0.00005 0.00000 1.91719 A47 1.90160 0.00000 -0.00006 0.00002 -0.00004 1.90156 A48 1.90636 -0.00000 0.00001 -0.00000 0.00001 1.90638 A49 1.86136 0.00000 0.00007 -0.00002 0.00005 1.86142 A50 1.97930 0.00001 0.00002 0.00001 0.00003 1.97934 A51 1.92166 -0.00001 -0.00004 -0.00001 -0.00004 1.92162 A52 1.88992 -0.00001 -0.00003 -0.00002 -0.00005 1.88986 A53 1.92099 -0.00000 0.00000 0.00000 0.00001 1.92100 A54 1.88342 -0.00000 0.00000 0.00001 0.00001 1.88344 A55 1.86432 0.00000 0.00003 0.00001 0.00004 1.86436 A56 2.18387 0.00000 0.00001 -0.00001 0.00000 2.18387 A57 2.02160 -0.00001 -0.00005 -0.00000 -0.00006 2.02154 A58 2.07770 0.00001 0.00005 0.00001 0.00005 2.07776 A59 2.16720 -0.00001 -0.00008 0.00001 -0.00008 2.16712 A60 2.10952 -0.00000 -0.00001 -0.00001 -0.00001 2.10950 A61 2.00609 0.00001 0.00009 -0.00000 0.00008 2.00617 A62 2.06585 -0.00002 -0.00003 -0.00006 -0.00009 2.06576 A63 1.78694 0.00002 0.00006 0.00004 0.00010 1.78704 A64 1.82392 -0.00001 -0.00012 -0.00000 -0.00012 1.82380 A65 1.96997 -0.00000 -0.00004 0.00001 -0.00003 1.96993 A66 1.95789 0.00002 0.00009 0.00007 0.00016 1.95806 A67 1.83665 -0.00001 0.00003 -0.00005 -0.00003 1.83663 A68 1.95434 0.00001 0.00005 0.00002 0.00007 1.95441 A69 1.93498 0.00003 0.00020 0.00012 0.00032 1.93530 D1 1.09766 0.00000 -0.00005 0.00001 -0.00004 1.09762 D2 -3.10394 0.00000 -0.00005 0.00000 -0.00005 -3.10398 D3 -0.99797 -0.00000 -0.00005 -0.00000 -0.00005 -0.99802 D4 -3.12020 -0.00000 -0.00002 -0.00001 -0.00003 -3.12023 D5 -1.03861 -0.00000 -0.00002 -0.00001 -0.00003 -1.03864 D6 1.06736 -0.00000 -0.00002 -0.00001 -0.00004 1.06732 D7 -1.06364 0.00000 -0.00003 0.00002 -0.00001 -1.06365 D8 1.01795 0.00000 -0.00003 0.00001 -0.00001 1.01793 D9 3.12392 0.00000 -0.00003 0.00001 -0.00002 3.12389 D10 -0.92265 0.00000 -0.00069 0.00017 -0.00052 -0.92317 D11 -3.04983 -0.00000 -0.00074 0.00016 -0.00058 -3.05042 D12 1.22919 0.00000 -0.00072 0.00015 -0.00057 1.22862 D13 -1.61770 0.00000 0.00108 0.00029 0.00137 -1.61633 D14 1.48278 -0.00000 0.00078 -0.00037 0.00041 1.48319 D15 0.51343 0.00001 0.00109 0.00029 0.00137 0.51481 D16 -2.66927 -0.00000 0.00079 -0.00038 0.00041 -2.66886 D17 2.57169 0.00000 0.00108 0.00029 0.00137 2.57305 D18 -0.61102 -0.00000 0.00078 -0.00038 0.00040 -0.61061 D19 2.99889 0.00000 0.00108 -0.00008 0.00100 2.99989 D20 -0.15722 0.00001 0.00122 0.00001 0.00123 -0.15600 D21 0.15279 -0.00000 -0.00092 0.00003 -0.00088 0.15191 D22 -3.00332 0.00000 -0.00078 0.00013 -0.00066 -3.00398 D23 2.77415 -0.00000 0.00018 0.00009 0.00027 2.77443 D24 -1.36852 -0.00000 0.00018 0.00008 0.00027 -1.36825 D25 0.67342 0.00000 0.00020 0.00011 0.00031 0.67373 D26 -0.67058 0.00000 0.00222 -0.00001 0.00220 -0.66837 D27 1.46994 0.00000 0.00222 -0.00002 0.00220 1.47213 D28 -2.77131 0.00000 0.00224 0.00000 0.00224 -2.76907 D29 -0.02697 0.00000 0.00013 0.00001 0.00014 -0.02683 D30 3.11843 0.00000 0.00017 0.00005 0.00022 3.11865 D31 3.12885 -0.00000 0.00000 -0.00009 -0.00008 3.12877 D32 -0.00893 -0.00000 0.00004 -0.00004 -0.00000 -0.00893 D33 -3.11890 -0.00000 -0.00021 -0.00002 -0.00023 -3.11913 D34 0.00861 0.00000 -0.00008 0.00007 -0.00001 0.00860 D35 -3.13818 0.00000 0.00009 0.00004 0.00014 -3.13804 D36 -0.00024 0.00000 0.00006 0.00000 0.00006 -0.00018 D37 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D38 0.00739 -0.00000 -0.00001 0.00001 0.00000 0.00739 D39 0.00289 0.00000 0.00003 0.00002 0.00005 0.00294 D40 -3.13122 0.00000 0.00002 0.00004 0.00006 -3.13115 D41 -0.00263 -0.00001 -0.00013 -0.00003 -0.00016 -0.00278 D42 -3.12596 0.00000 0.00006 -0.00002 0.00005 -3.12592 D43 3.11153 0.00000 -0.00010 -0.00052 -0.00062 3.11091 D44 0.00449 0.00001 0.00015 0.00004 0.00019 0.00468 D45 -0.04738 -0.00001 -0.00028 -0.00053 -0.00081 -0.04819 D46 3.12876 -0.00000 -0.00003 0.00003 0.00000 3.12877 D47 -3.11220 0.00000 0.00014 0.00051 0.00065 -3.11155 D48 0.02172 0.00000 0.00015 0.00049 0.00064 0.02236 D49 -0.00420 -0.00000 -0.00010 -0.00004 -0.00014 -0.00434 D50 3.12972 -0.00000 -0.00009 -0.00006 -0.00015 3.12957 D51 -0.00475 0.00000 0.00001 0.00000 0.00001 -0.00474 D52 -3.13716 0.00000 0.00000 0.00002 0.00003 -3.13713 D53 0.00427 -0.00000 -0.00006 0.00003 -0.00003 0.00424 D54 3.14099 0.00001 0.00015 -0.00006 0.00009 3.14108 D55 -0.00668 0.00000 0.00010 -0.00006 0.00003 -0.00665 D56 3.13974 -0.00001 -0.00011 0.00002 -0.00008 3.13965 D57 -3.12789 0.00000 -0.00002 -0.00006 -0.00008 -3.12797 D58 -1.01182 0.00000 -0.00008 -0.00007 -0.00015 -1.01196 D59 1.01906 0.00001 -0.00002 -0.00007 -0.00009 1.01896 D60 1.01440 -0.00000 0.00006 -0.00010 -0.00004 1.01436 D61 3.13048 -0.00000 -0.00000 -0.00010 -0.00011 3.13037 D62 -1.12183 -0.00000 0.00006 -0.00011 -0.00006 -1.12189 D63 -1.05066 -0.00001 0.00004 -0.00016 -0.00011 -1.05077 D64 1.06542 -0.00001 -0.00002 -0.00016 -0.00019 1.06523 D65 3.09629 -0.00000 0.00004 -0.00017 -0.00013 3.09616 D66 -1.19269 0.00000 0.00017 0.00001 0.00018 -1.19251 D67 0.96830 0.00000 0.00016 0.00002 0.00018 0.96848 D68 3.00074 -0.00000 0.00017 0.00001 0.00018 3.00091 D69 2.97660 0.00000 0.00020 0.00004 0.00024 2.97684 D70 -1.14559 0.00000 0.00019 0.00005 0.00024 -1.14535 D71 0.88684 0.00000 0.00020 0.00004 0.00024 0.88708 D72 0.94956 0.00000 0.00013 0.00006 0.00019 0.94975 D73 3.11055 0.00000 0.00013 0.00006 0.00019 3.11074 D74 -1.14020 -0.00000 0.00013 0.00005 0.00019 -1.14001 D75 2.16799 -0.00000 -0.00020 -0.00015 -0.00035 2.16764 D76 -0.97785 -0.00000 -0.00020 -0.00008 -0.00028 -0.97813 D77 0.00663 0.00000 -0.00017 -0.00015 -0.00033 0.00630 D78 -3.13921 0.00000 -0.00018 -0.00008 -0.00025 -3.13946 D79 -2.02174 -0.00000 -0.00022 -0.00017 -0.00039 -2.02212 D80 1.11561 -0.00000 -0.00022 -0.00009 -0.00031 1.11530 D81 3.10035 -0.00000 -0.00016 0.00000 -0.00016 3.10019 D82 -0.01015 0.00000 -0.00001 0.00010 0.00009 -0.01006 D83 -0.03687 -0.00001 -0.00016 -0.00008 -0.00023 -0.03711 D84 3.13581 0.00000 -0.00001 0.00002 0.00001 3.13583 D85 -2.02656 0.00000 0.00059 -0.00007 0.00051 -2.02605 D86 2.07841 -0.00000 0.00061 -0.00008 0.00053 2.07894 D87 0.16639 0.00001 0.00059 -0.00003 0.00056 0.16695 D88 1.08560 -0.00001 0.00044 -0.00017 0.00028 1.08588 D89 -1.09261 -0.00001 0.00046 -0.00017 0.00029 -1.09232 D90 -3.00464 0.00000 0.00045 -0.00012 0.00033 -3.00431 D91 2.59401 -0.00000 -0.00021 -0.00023 -0.00044 2.59356 D92 0.35381 0.00000 -0.00020 -0.00019 -0.00038 0.35342 D93 -1.78682 -0.00001 -0.00031 -0.00024 -0.00055 -1.78737 D94 -2.31772 0.00001 -0.00042 0.00005 -0.00037 -2.31809 D95 -0.05842 -0.00000 -0.00047 0.00001 -0.00046 -0.05888 D96 2.08996 -0.00000 -0.00045 0.00002 -0.00042 2.08953 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005430 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-6.144172D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.634959 -4.201261 2.095622 2 6 0 7.762185 -3.427025 2.762358 3 8 0 6.129459 -5.206392 2.921158 4 7 0 2.635743 -0.378331 -0.175277 5 6 0 3.795714 -1.055891 -0.213812 6 6 0 4.171191 -1.920627 0.826110 7 7 0 3.578682 -2.261923 2.024970 8 6 0 4.396387 -3.096480 2.553710 9 7 0 5.507363 -3.346301 1.785971 10 6 0 5.364649 -2.581462 0.666508 11 7 0 6.195120 -2.473766 -0.369010 12 6 0 5.737097 -1.637399 -1.269563 13 7 0 4.610925 -0.932092 -1.254444 14 1 0 6.975187 -4.610281 1.152912 15 1 0 8.603210 -4.085148 2.964551 16 1 0 8.106325 -2.631997 2.112423 17 6 0 2.261950 0.652289 -1.123168 18 1 0 2.139840 -0.427824 0.687112 19 1 0 4.258544 -3.588444 3.492251 20 1 0 6.352692 -1.494594 -2.139532 21 1 0 7.420806 -3.000281 3.698861 22 1 0 6.838998 -5.755643 3.224840 23 6 0 0.746924 0.835555 -1.123337 24 6 0 0.266109 1.901127 -2.119177 25 6 0 0.669812 3.299286 -1.739430 26 6 0 1.354846 4.129488 -2.509026 27 15 0 1.766947 5.799851 -2.057724 28 1 0 2.761936 1.588617 -0.890224 29 1 0 2.601431 0.345640 -2.101654 30 1 0 0.281115 -0.113208 -1.370067 31 1 0 0.406362 1.099650 -0.123320 32 1 0 0.624505 1.668027 -3.116924 33 1 0 -0.820356 1.865678 -2.158718 34 1 0 0.361570 3.627329 -0.760487 35 1 0 1.682342 3.830064 -3.491005 36 8 0 1.208999 6.889506 -2.850711 37 8 0 3.360211 5.775137 -2.073618 38 8 0 1.364301 5.908334 -0.515768 39 1 0 0.864037 6.700140 -0.350908 40 1 0 3.726885 6.616653 -2.323453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521387 0.000000 3 O 1.395467 2.420157 0.000000 4 N 5.980427 6.648657 6.715962 0.000000 5 C 4.825779 5.496613 5.700970 1.343914 0.000000 6 C 3.589304 4.348969 4.361226 2.395632 1.403634 7 N 3.620339 4.404872 3.997439 3.046004 2.552207 8 C 2.538029 3.388420 2.755048 4.235040 3.490557 9 N 1.448556 2.458469 2.266185 4.571820 3.489248 10 C 2.505954 3.294805 3.543818 3.606843 2.358789 11 N 3.041728 3.629031 4.277472 4.134917 2.791344 12 C 4.324814 4.853878 5.518497 3.521522 2.285111 13 N 5.099717 5.682414 6.165326 2.317886 1.327708 14 H 1.082475 2.147039 2.048731 6.205180 4.960914 15 H 2.154654 1.086890 2.716342 7.694782 6.510791 16 H 2.151230 1.083013 3.345080 6.343489 5.145566 17 C 7.282909 7.873417 8.101750 1.449274 2.469259 18 H 6.035630 6.701688 6.613830 0.996034 1.986970 19 H 2.823733 3.582499 2.538548 5.137030 4.512532 20 H 5.034108 5.454309 6.279958 4.349718 3.230943 21 H 2.151810 1.084292 2.671952 6.691816 5.677231 22 H 1.932063 2.547278 0.947282 7.625197 6.570659 23 C 8.390481 9.081966 9.046257 2.437207 3.701341 24 C 9.775782 10.412000 10.502413 3.819665 4.983220 25 C 10.322248 10.761557 11.129933 4.453799 5.573719 26 C 10.885024 11.222405 11.808577 5.235219 6.173654 27 P 11.873082 12.012964 12.843604 6.516774 7.383570 28 H 7.578804 7.968720 8.487579 2.096654 2.918844 29 H 7.386527 8.032746 8.276515 2.058213 2.637148 30 H 8.312311 9.166500 8.863310 2.653693 3.818112 31 H 8.474596 9.106375 9.043719 2.675307 4.017742 32 H 9.886594 10.558030 10.678043 4.109251 5.089632 33 H 10.511369 11.220058 11.140882 4.573208 5.798821 34 H 10.430704 10.814040 11.173974 4.643237 5.833074 35 H 10.965446 11.346118 11.939440 5.441840 6.251312 36 O 13.300841 13.449223 14.277120 7.874960 8.762058 37 O 11.297569 11.289103 12.377824 6.480257 7.093060 38 O 11.696286 11.782528 12.572046 6.422979 7.382641 39 H 12.574959 12.642640 13.423733 7.298941 8.292741 40 H 12.042109 11.959289 13.155330 7.398314 7.957591 6 7 8 9 10 6 C 0.000000 7 N 1.380151 0.000000 8 C 2.101890 1.282455 0.000000 9 N 2.176978 2.225490 1.373354 0.000000 10 C 1.373506 2.266540 2.182729 1.363284 0.000000 11 N 2.414656 3.552713 3.487908 2.424515 1.331757 12 C 2.631374 3.987824 4.306255 3.508477 2.185942 13 N 2.345053 3.686263 4.385502 3.984486 2.641699 14 H 3.899158 4.220369 3.302126 2.037870 2.635627 15 H 5.375953 5.427047 4.340923 3.393997 4.246216 16 H 4.200706 4.543584 3.764853 2.715033 3.100002 17 C 3.750304 4.487448 5.668202 5.914771 4.825642 18 H 2.524711 2.687760 3.962060 4.589685 3.877883 19 H 3.146038 2.091598 1.068593 2.128280 3.197234 20 H 3.706141 5.062312 5.331011 4.421874 3.167234 21 H 4.469715 4.255467 3.235388 2.727663 3.687595 22 H 5.251518 4.927009 3.672589 3.106207 4.335227 23 C 4.808585 5.246434 6.503857 6.972358 6.016888 24 C 6.207268 6.743744 7.991942 8.381910 7.338171 25 C 6.788899 7.318421 8.557116 8.943947 7.900204 26 C 7.460484 8.145717 9.332571 9.569630 8.437973 27 P 8.585026 9.216452 10.359729 10.602679 9.518997 28 H 4.152902 4.898172 6.040053 6.249224 5.156266 29 H 4.021432 4.978297 6.061557 6.098237 4.885286 30 H 4.818988 5.197808 6.421168 6.908483 6.006849 31 H 4.919088 5.096954 6.379208 7.030795 6.225675 32 H 6.403510 7.114123 8.311661 8.545418 7.405503 33 H 6.939801 7.341109 8.604905 9.097545 8.124853 34 H 6.914500 7.265802 8.513122 9.033003 8.100383 35 H 7.609356 8.434121 9.585491 9.694198 8.482450 36 O 9.995601 10.636556 11.793520 12.031064 10.924261 37 O 8.263831 9.024439 10.059394 10.134462 9.019912 38 O 8.424482 8.838096 9.985085 10.397655 9.459239 39 H 9.308075 9.660884 10.811478 11.271988 10.365268 40 H 9.110560 9.887359 10.889440 10.923274 9.809559 11 12 13 14 15 11 N 0.000000 12 C 1.311598 0.000000 13 N 2.381265 1.328891 0.000000 14 H 2.736686 4.029799 4.991410 0.000000 15 H 4.416795 5.668668 6.609086 2.491638 0.000000 16 H 3.136121 4.247387 5.142304 2.472598 1.756321 17 C 5.080432 4.164223 2.836403 7.422249 8.908666 18 H 4.663321 4.269884 3.182795 6.410187 7.767747 19 H 4.461185 5.354211 5.450825 3.727842 4.404691 20 H 2.029373 1.075265 2.033111 4.575500 6.150403 21 H 4.281017 5.420108 6.058718 3.045084 1.764717 22 H 4.909282 6.194657 6.949455 2.371346 2.443511 23 C 6.418991 5.571240 4.251149 8.580775 10.131405 24 C 7.573370 6.570747 5.258547 9.905389 11.453690 25 C 8.107725 7.090064 5.802770 10.520677 11.815079 26 C 8.462321 7.348291 6.147814 11.017331 12.246594 27 P 9.534841 8.467348 7.352042 12.074966 13.025779 28 H 5.344283 4.404845 3.147283 7.768669 9.009515 29 H 4.885254 3.802266 2.527535 7.367707 9.017742 30 H 6.445913 5.665774 4.408083 8.449834 10.189331 31 H 6.807303 6.100988 4.804765 8.796678 10.178673 32 H 7.465737 6.362168 5.110871 9.898475 11.564735 33 H 8.441014 7.487479 6.176086 10.661868 12.266369 34 H 8.450261 7.541407 6.252146 10.735886 11.886245 35 H 8.357648 7.160237 6.021374 10.991797 12.337876 36 O 10.894544 9.783241 8.677475 13.473048 14.454572 37 O 8.887451 7.825713 6.871845 11.460169 12.251425 38 O 9.675636 8.753722 7.607736 12.037766 12.821236 39 H 10.610434 9.700784 8.550235 12.943464 13.682452 40 H 9.620173 8.560433 7.675146 12.193467 12.894575 16 17 18 19 20 16 H 0.000000 17 C 7.443944 0.000000 18 H 6.518346 2.111555 0.000000 19 H 4.198111 6.578168 4.727287 0.000000 20 H 4.737936 4.730356 5.184210 6.362912 0.000000 21 H 1.767019 7.950285 6.601271 3.223123 6.123300 22 H 3.549754 8.995339 7.543726 3.380385 6.868006 23 C 8.755276 1.526071 2.610376 7.294306 6.155232 24 C 9.996231 2.556367 4.100016 8.806989 6.969779 25 C 10.262486 3.149806 4.684062 9.364311 7.445568 26 C 10.614045 3.851539 5.621441 10.198690 7.532946 27 P 11.343452 5.255075 6.815945 11.187063 8.616535 28 H 7.442578 1.086719 2.634582 6.946069 4.894945 29 H 7.545107 1.080147 2.930619 7.036677 4.178499 30 H 8.927819 2.137908 2.790309 7.179091 6.274101 31 H 8.843821 2.154770 2.448453 7.063278 6.793677 32 H 10.090288 2.772727 4.599947 9.193363 6.615859 33 H 10.870021 3.470632 4.703367 9.352867 7.921137 34 H 10.364073 3.548781 4.658546 9.237942 8.001837 35 H 10.696925 4.005104 5.982940 10.508899 7.210453 36 O 12.761851 6.557132 8.180829 12.622216 9.861870 37 O 10.522759 5.324764 6.898381 10.929893 7.861824 38 O 11.193728 5.366630 6.495789 10.706524 9.073257 39 H 12.066794 6.255162 7.315259 11.495543 10.023880 40 H 11.153207 6.257824 7.823481 11.757937 8.527662 21 22 23 24 25 21 H 0.000000 22 H 2.855734 0.000000 23 C 9.083388 9.973159 0.000000 24 C 10.443326 11.418734 1.535683 0.000000 25 C 10.716132 12.028905 2.540765 1.504006 0.000000 26 C 11.232424 12.675525 3.624872 2.510563 1.323172 27 P 11.939293 13.680666 5.153422 4.178079 2.749153 28 H 7.988914 9.353840 2.163728 2.799490 2.832759 29 H 8.250306 9.140797 2.153211 2.805989 3.547729 30 H 9.219784 9.795717 1.085359 2.149170 3.454364 31 H 8.978916 9.979179 1.088927 2.155337 2.742192 32 H 10.697557 11.573623 2.163882 1.085487 2.135544 33 H 11.220764 12.071989 2.142320 1.087762 2.109891 34 H 10.660385 12.078082 2.841506 2.198846 1.077476 35 H 11.457651 12.789818 3.930387 2.758338 2.091639 36 O 13.389971 15.116514 6.312499 5.129143 3.796754 37 O 11.261346 13.158058 5.668490 4.958175 3.671480 38 O 11.567531 13.416885 5.146201 4.453612 2.964253 39 H 12.389109 14.269991 5.916394 5.149254 3.678522 40 H 11.933094 13.911955 6.613738 5.852768 4.548813 26 27 28 29 30 26 C 0.000000 27 P 1.778655 0.000000 28 H 3.325124 4.481914 0.000000 29 H 4.004676 5.517854 1.743077 0.000000 30 H 4.522233 6.135539 3.046462 2.475808 0.000000 31 H 3.971289 5.261654 2.525066 3.049699 1.743872 32 H 2.638509 4.415773 3.087574 2.586062 2.518377 33 H 3.158965 4.709783 3.810336 3.744649 2.398165 34 H 2.072716 2.894437 3.151974 4.193470 3.790735 35 H 1.077586 2.437522 3.599121 3.862154 4.691610 36 O 2.784909 1.458589 5.861275 6.732171 7.217428 37 O 2.630443 1.593535 4.391504 5.482333 6.681948 38 O 2.671603 1.597348 4.555608 5.915158 6.177547 39 H 3.392141 2.130491 5.479101 6.816401 6.913768 40 H 3.441946 2.139891 5.316618 6.375064 7.620584 31 32 33 34 35 31 H 0.000000 32 H 3.054881 0.000000 33 H 2.496894 1.744949 0.000000 34 H 2.607134 3.075840 2.540751 0.000000 35 H 4.519357 2.435849 3.449246 3.039946 0.000000 36 O 6.450218 5.260831 5.462233 3.965977 3.161363 37 O 5.864219 5.043901 5.724357 3.915258 2.933861 38 O 4.918852 5.029266 4.880071 2.503666 3.643130 39 H 5.623766 5.747206 5.429308 3.140445 4.332109 40 H 6.804688 5.894341 6.578473 4.764900 3.648070 36 37 38 39 40 36 O 0.000000 37 O 2.544289 0.000000 38 O 2.537474 2.535408 0.000000 39 H 2.530588 3.170844 0.950999 0.000000 40 H 2.586929 0.951323 3.057980 3.477615 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.090362 -0.649649 0.149922 2 6 0 -6.167291 -2.018882 0.808634 3 8 0 -7.009808 0.247075 0.695663 4 7 0 -0.398984 1.177705 -0.035827 5 6 0 -1.438930 0.461638 -0.496118 6 6 0 -2.692948 0.508101 0.132746 7 7 0 -3.159966 1.169144 1.250660 8 6 0 -4.390928 0.818716 1.332047 9 7 0 -4.790608 -0.037706 0.335604 10 6 0 -3.689290 -0.243168 -0.441202 11 7 0 -3.576241 -1.010634 -1.523696 12 6 0 -2.361339 -0.973339 -2.016556 13 7 0 -1.304195 -0.299620 -1.575535 14 1 0 -6.232084 -0.745660 -0.918932 15 1 0 -7.143258 -2.465351 0.636923 16 1 0 -5.417538 -2.678806 0.389961 17 6 0 0.958618 1.051587 -0.527157 18 1 0 -0.542710 1.624682 0.842602 19 1 0 -5.081252 1.150608 2.077158 20 1 0 -2.188139 -1.569386 -2.894579 21 1 0 -6.008119 -1.929907 1.877482 22 1 0 -7.876504 -0.134790 0.676687 23 6 0 1.752815 2.311244 -0.193381 24 6 0 3.202171 2.264843 -0.698887 25 6 0 4.053787 1.255151 0.020354 26 6 0 4.731674 0.278761 -0.560952 27 15 0 5.779699 -0.865181 0.308908 28 1 0 1.439371 0.172071 -0.107290 29 1 0 0.915155 0.909700 -1.597061 30 1 0 1.252258 3.166422 -0.636233 31 1 0 1.753609 2.473312 0.883417 32 1 0 3.218722 2.072621 -1.767090 33 1 0 3.647508 3.245828 -0.548660 34 1 0 4.101603 1.359451 1.091704 35 1 0 4.700553 0.144241 -1.629655 36 8 0 7.208153 -0.857970 0.014039 37 8 0 5.089767 -2.267051 -0.004316 38 8 0 5.481080 -0.586227 1.853101 39 1 0 6.290459 -0.510439 2.346620 40 1 0 5.723433 -2.975732 -0.039719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6546757 0.0721179 0.0701751 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.0073756531 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000440 0.000013 -0.000013 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1377.40034577 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003869 0.000001499 0.000000218 2 6 -0.000000477 0.000000635 0.000000770 3 8 -0.000000878 -0.000003541 -0.000001342 4 7 -0.000015030 -0.000011137 -0.000004651 5 6 0.000006581 0.000003013 0.000000831 6 6 -0.000004994 -0.000003606 -0.000001113 7 7 0.000003255 -0.000002180 0.000000821 8 6 -0.000004472 0.000005233 0.000004706 9 7 0.000007019 -0.000000732 -0.000007171 10 6 0.000004833 -0.000004107 0.000004377 11 7 -0.000000126 0.000001734 -0.000002861 12 6 -0.000000358 -0.000001622 0.000003735 13 7 -0.000001492 0.000004402 -0.000001867 14 1 -0.000000700 0.000001139 -0.000000701 15 1 -0.000000960 0.000000030 -0.000000306 16 1 0.000000203 0.000000202 0.000000583 17 6 0.000004771 0.000002487 0.000005064 18 1 0.000005609 0.000004126 0.000000284 19 1 0.000000774 -0.000001277 0.000000132 20 1 -0.000000273 -0.000000454 -0.000000257 21 1 0.000000676 0.000000431 0.000000265 22 1 0.000000255 0.000000496 0.000001567 23 6 0.000003569 -0.000006825 -0.000003614 24 6 -0.000003604 0.000003350 0.000000182 25 6 0.000000549 -0.000000152 -0.000001264 26 6 0.000007176 -0.000000533 0.000003855 27 15 0.000002891 0.000000548 0.000012338 28 1 0.000000148 0.000005193 -0.000004596 29 1 -0.000000084 -0.000001508 0.000002969 30 1 0.000000140 0.000000967 0.000000356 31 1 -0.000001061 0.000002448 0.000000665 32 1 0.000000096 -0.000000451 0.000000974 33 1 -0.000000643 0.000000076 -0.000000499 34 1 0.000000172 0.000000239 0.000000317 35 1 -0.000006046 0.000001768 -0.000003261 36 8 -0.000000137 -0.000000322 -0.000002940 37 8 -0.000006517 0.000004325 0.000012875 38 8 0.000003733 0.000000775 -0.000014810 39 1 -0.000001300 -0.000003151 0.000002190 40 1 0.000000573 -0.000003515 -0.000008819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015030 RMS 0.000004013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012957 RMS 0.000002078 Search for a local minimum. Step number 50 out of a maximum of 216 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 31 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -8.09D-08 DEPred=-6.14D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.65D-03 DXMaxT set to 1.55D-01 ITU= 0 1 -1 1 -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -1 1 -1 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 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00097 0.00117 0.00222 0.00260 Eigenvalues --- 0.00267 0.00302 0.00309 0.00381 0.00573 Eigenvalues --- 0.01328 0.01720 0.01862 0.02049 0.02141 Eigenvalues --- 0.02225 0.02425 0.02736 0.02865 0.03045 Eigenvalues --- 0.03170 0.03235 0.03485 0.03915 0.04156 Eigenvalues --- 0.04749 0.05093 0.05207 0.05384 0.05472 Eigenvalues --- 0.05612 0.05639 0.05696 0.06474 0.07683 Eigenvalues --- 0.08382 0.08596 0.09436 0.09628 0.10364 Eigenvalues --- 0.12201 0.12301 0.12954 0.13678 0.14004 Eigenvalues --- 0.14897 0.15466 0.15759 0.15799 0.15977 Eigenvalues --- 0.16000 0.16019 0.16091 0.16139 0.16282 Eigenvalues --- 0.16587 0.18815 0.19278 0.20170 0.21071 Eigenvalues --- 0.21204 0.21824 0.22004 0.22071 0.22471 Eigenvalues --- 0.22985 0.23791 0.24378 0.24757 0.24968 Eigenvalues --- 0.26116 0.26769 0.27602 0.28160 0.28889 Eigenvalues --- 0.29126 0.32079 0.32634 0.33687 0.33757 Eigenvalues --- 0.33781 0.33803 0.33824 0.33853 0.33863 Eigenvalues --- 0.33974 0.34512 0.34777 0.35772 0.38253 Eigenvalues --- 0.38467 0.38494 0.38504 0.39846 0.40719 Eigenvalues --- 0.41251 0.41966 0.42957 0.44116 0.45910 Eigenvalues --- 0.49017 0.49666 0.49741 0.50972 0.51787 Eigenvalues --- 0.54904 0.55861 0.57963 0.60149 0.62296 Eigenvalues --- 0.67100 0.67850 0.69119 0.76137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.28174843D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21441 -0.33919 0.12914 -0.07894 0.07458 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075122 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87500 0.00000 0.00000 0.00000 0.00000 2.87501 R2 2.63705 0.00000 0.00000 0.00000 0.00001 2.63706 R3 2.73737 -0.00000 -0.00001 -0.00000 -0.00002 2.73736 R4 2.04558 -0.00000 -0.00000 0.00000 -0.00000 2.04558 R5 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05392 R6 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R7 2.04901 0.00000 -0.00000 0.00000 0.00000 2.04902 R8 1.79010 0.00000 -0.00000 0.00000 -0.00000 1.79010 R9 2.53963 0.00000 0.00002 -0.00001 0.00001 2.53964 R10 2.73873 0.00000 0.00002 -0.00001 0.00002 2.73875 R11 1.88223 -0.00000 0.00001 -0.00001 -0.00001 1.88222 R12 2.65248 0.00000 -0.00002 0.00002 -0.00000 2.65248 R13 2.50901 -0.00000 0.00000 -0.00001 -0.00000 2.50900 R14 2.60811 0.00000 0.00001 -0.00000 0.00001 2.60811 R15 2.59555 0.00000 0.00002 -0.00001 0.00001 2.59556 R16 2.42349 -0.00000 -0.00002 0.00001 -0.00001 2.42348 R17 2.59526 0.00000 0.00003 -0.00001 0.00002 2.59528 R18 2.01935 0.00000 0.00000 0.00000 0.00000 2.01935 R19 2.57623 -0.00000 -0.00002 0.00000 -0.00001 2.57622 R20 2.51666 0.00000 -0.00001 0.00001 -0.00000 2.51666 R21 2.47856 -0.00000 -0.00000 -0.00000 -0.00000 2.47856 R22 2.51124 0.00000 -0.00000 0.00000 0.00000 2.51124 R23 2.03196 -0.00000 0.00000 -0.00000 0.00000 2.03196 R24 2.88386 0.00000 -0.00000 0.00000 -0.00000 2.88385 R25 2.05360 0.00000 -0.00001 0.00001 -0.00000 2.05360 R26 2.04118 -0.00000 0.00000 0.00001 0.00001 2.04119 R27 2.90202 0.00000 0.00000 0.00001 0.00001 2.90203 R28 2.05103 -0.00000 -0.00000 0.00000 -0.00000 2.05103 R29 2.05777 0.00000 -0.00000 0.00001 0.00000 2.05777 R30 2.84216 0.00000 0.00000 -0.00000 -0.00000 2.84216 R31 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R32 2.05557 0.00000 -0.00000 0.00000 0.00000 2.05557 R33 2.50043 -0.00000 -0.00000 -0.00000 -0.00000 2.50043 R34 2.03614 0.00000 0.00000 0.00000 0.00000 2.03614 R35 3.36117 -0.00000 0.00004 -0.00002 0.00002 3.36119 R36 2.03634 0.00000 -0.00000 0.00000 -0.00000 2.03634 R37 2.75633 0.00000 -0.00000 0.00001 0.00000 2.75634 R38 3.01134 -0.00001 -0.00003 0.00001 -0.00003 3.01132 R39 3.01855 -0.00001 -0.00003 -0.00001 -0.00004 3.01851 R40 1.79774 -0.00000 -0.00000 0.00000 -0.00000 1.79774 R41 1.79713 -0.00000 -0.00001 0.00000 -0.00000 1.79712 A1 1.95594 -0.00000 0.00000 0.00000 0.00000 1.95594 A2 1.94988 -0.00000 0.00001 -0.00001 0.00000 1.94988 A3 1.91886 0.00000 -0.00001 0.00001 0.00000 1.91886 A4 1.84378 0.00000 -0.00000 0.00001 0.00001 1.84378 A5 1.93574 -0.00000 -0.00000 -0.00000 -0.00001 1.93573 A6 1.85617 -0.00000 -0.00000 -0.00001 -0.00001 1.85616 A7 1.92484 -0.00000 -0.00000 -0.00001 -0.00001 1.92484 A8 1.92412 0.00000 -0.00000 0.00001 0.00000 1.92412 A9 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2.97684 -0.00000 0.00011 -0.00010 0.00000 2.97684 D70 -1.14535 -0.00000 0.00011 -0.00011 0.00000 -1.14535 D71 0.88708 -0.00000 0.00011 -0.00011 -0.00000 0.88708 D72 0.94975 0.00000 0.00010 -0.00009 0.00001 0.94976 D73 3.11074 0.00000 0.00010 -0.00009 0.00001 3.11075 D74 -1.14001 0.00000 0.00010 -0.00009 0.00000 -1.14001 D75 2.16764 -0.00000 -0.00005 -0.00004 -0.00009 2.16755 D76 -0.97813 -0.00000 -0.00003 -0.00011 -0.00013 -0.97826 D77 0.00630 0.00000 -0.00004 -0.00004 -0.00008 0.00622 D78 -3.13946 -0.00000 -0.00002 -0.00010 -0.00013 -3.13959 D79 -2.02212 0.00000 -0.00006 -0.00003 -0.00009 -2.02221 D80 1.11530 -0.00000 -0.00004 -0.00009 -0.00013 1.11517 D81 3.10019 -0.00000 -0.00006 -0.00009 -0.00015 3.10004 D82 -0.01006 0.00000 0.00003 -0.00001 0.00001 -0.01005 D83 -0.03711 -0.00000 -0.00008 -0.00002 -0.00010 -0.03721 D84 3.13583 0.00000 0.00001 0.00005 0.00006 3.13589 D85 -2.02605 -0.00000 0.00011 -0.00001 0.00010 -2.02595 D86 2.07894 -0.00000 0.00011 0.00000 0.00011 2.07905 D87 0.16695 0.00000 0.00011 -0.00001 0.00010 0.16706 D88 1.08588 -0.00000 0.00002 -0.00008 -0.00005 1.08582 D89 -1.09232 -0.00000 0.00002 -0.00007 -0.00005 -1.09236 D90 -3.00431 -0.00000 0.00003 -0.00008 -0.00005 -3.00436 D91 2.59356 -0.00001 0.00000 -0.00024 -0.00023 2.59333 D92 0.35342 -0.00000 0.00002 -0.00022 -0.00021 0.35322 D93 -1.78737 -0.00001 -0.00002 -0.00022 -0.00025 -1.78762 D94 -2.31809 0.00000 -0.00007 -0.00002 -0.00009 -2.31818 D95 -0.05888 -0.00000 -0.00010 -0.00003 -0.00013 -0.05901 D96 2.08953 0.00000 -0.00008 -0.00003 -0.00011 2.08942 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-6.696843D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.635258 -4.201005 2.095411 2 6 0 7.761912 -3.426566 2.762885 3 8 0 6.129867 -5.206686 2.920350 4 7 0 2.635240 -0.378896 -0.175522 5 6 0 3.795499 -1.055989 -0.213873 6 6 0 4.170988 -1.920928 0.825876 7 7 0 3.578254 -2.262851 2.024450 8 6 0 4.396124 -3.097249 2.553170 9 7 0 5.507432 -3.346394 1.785674 10 6 0 5.364771 -2.581229 0.666434 11 7 0 6.195514 -2.472847 -0.368794 12 6 0 5.737439 -1.636360 -1.269206 13 7 0 4.610980 -0.931505 -1.254209 14 1 0 6.976009 -4.609503 1.152665 15 1 0 8.603135 -4.084422 2.965115 16 1 0 8.105962 -2.631128 2.113405 17 6 0 2.261498 0.651890 -1.123264 18 1 0 2.139173 -0.428670 0.686753 19 1 0 4.258196 -3.589597 3.491499 20 1 0 6.353243 -1.493025 -2.138939 21 1 0 7.420015 -3.000344 3.699438 22 1 0 6.839544 -5.755630 3.224262 23 6 0 0.746524 0.835589 -1.122964 24 6 0 0.265664 1.901265 -2.118678 25 6 0 0.669886 3.299327 -1.739128 26 6 0 1.354969 4.129270 -2.508959 27 15 0 1.767508 5.799618 -2.057966 28 1 0 2.761838 1.588062 -0.890461 29 1 0 2.600574 0.345181 -2.101877 30 1 0 0.280359 -0.113045 -1.369516 31 1 0 0.406363 1.099827 -0.122848 32 1 0 0.623657 1.668022 -3.116535 33 1 0 -0.820825 1.866114 -2.157848 34 1 0 0.361961 3.627539 -0.760141 35 1 0 1.682101 3.829676 -3.491008 36 8 0 1.209536 6.889253 -2.850965 37 8 0 3.360750 5.774636 -2.074279 38 8 0 1.365290 5.908333 -0.515938 39 1 0 0.865283 6.700273 -0.350960 40 1 0 3.727511 6.615996 -2.324506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521389 0.000000 3 O 1.395471 2.420164 0.000000 4 N 5.980451 6.648706 6.715981 0.000000 5 C 4.825780 5.496650 5.700958 1.343922 0.000000 6 C 3.589304 4.348987 4.361220 2.395659 1.403634 7 N 3.620325 4.404828 3.997440 3.046053 2.552215 8 C 2.538019 3.388356 2.755070 4.235081 3.490561 9 N 1.448547 2.458464 2.266187 4.571851 3.489249 10 C 2.505951 3.294843 3.543803 3.606868 2.358794 11 N 3.041744 3.629132 4.277459 4.134917 2.791337 12 C 4.324828 4.853977 5.518480 3.521505 2.285102 13 N 5.099734 5.682495 6.165317 2.317864 1.327707 14 H 1.082475 2.147043 2.048730 6.205190 4.960900 15 H 2.154649 1.086888 2.716345 7.694822 6.510816 16 H 2.151234 1.083013 3.345088 6.343543 5.145617 17 C 7.282874 7.873406 8.101730 1.449283 2.469211 18 H 6.035695 6.701709 6.613927 0.996030 1.986975 19 H 2.823705 3.582386 2.538571 5.137083 4.512542 20 H 5.034124 5.454430 6.279935 4.349695 3.230935 21 H 2.151820 1.084292 2.671966 6.691889 5.677291 22 H 1.932070 2.547189 0.947282 7.625219 6.570662 23 C 8.390614 9.081931 9.046428 2.437185 3.701454 24 C 9.775888 10.411973 10.502555 3.819671 4.983309 25 C 10.322032 10.761162 11.129888 4.453853 5.573566 26 C 10.884629 11.221939 11.808350 5.235226 6.173372 27 P 11.872573 12.012325 12.843385 6.516946 7.383276 28 H 7.578398 7.968323 8.487315 2.096686 2.918430 29 H 7.386725 8.033144 8.276588 2.058236 2.637363 30 H 8.312754 9.166777 8.863683 2.653632 3.818490 31 H 8.474587 9.106030 9.043874 2.675311 4.017719 32 H 9.886820 10.558271 10.678200 4.109246 5.089820 33 H 10.511581 11.220047 11.141128 4.573191 5.798981 34 H 10.430462 10.813482 11.174001 4.643393 5.832926 35 H 10.965111 11.345850 11.939178 5.441783 6.251062 36 O 13.300335 13.448609 14.276886 7.875064 8.761754 37 O 11.296996 11.288512 12.377551 6.480556 7.092782 38 O 11.695744 11.781672 12.571910 6.423232 7.382339 39 H 12.574387 12.641693 13.423599 7.299190 8.292440 40 H 12.041518 11.958720 13.155062 7.398629 7.957308 6 7 8 9 10 6 C 0.000000 7 N 1.380153 0.000000 8 C 2.101895 1.282449 0.000000 9 N 2.176982 2.225490 1.373364 0.000000 10 C 1.373513 2.266542 2.182733 1.363278 0.000000 11 N 2.414655 3.552712 3.487915 2.424514 1.331757 12 C 2.631372 3.987824 4.306261 3.508477 2.185947 13 N 2.345060 3.686273 4.385515 3.984495 2.641715 14 H 3.899150 4.220370 3.302140 2.037857 2.635603 15 H 5.375963 5.427006 4.340869 3.393985 4.246236 16 H 4.200731 4.543532 3.764779 2.715027 3.100056 17 C 3.750293 4.487502 5.668231 5.914752 4.825597 18 H 2.524769 2.687863 3.962153 4.589762 3.877938 19 H 3.146046 2.091604 1.068594 2.128281 3.197234 20 H 3.706140 5.062312 5.331016 4.421873 3.167236 21 H 4.469751 4.255421 3.235311 2.727676 3.687655 22 H 5.251513 4.926973 3.672554 3.106199 4.335235 23 C 4.808671 5.246451 6.503903 6.972475 6.017042 24 C 6.207343 6.743784 7.991997 8.382006 7.338289 25 C 6.788816 7.318535 8.557153 8.943808 7.899975 26 C 7.460294 8.145797 9.332543 9.569346 8.437560 27 P 8.584875 9.216742 10.359847 10.602364 9.518468 28 H 4.152653 4.898242 6.040002 6.248907 5.155790 29 H 4.021590 4.978380 6.061665 6.098410 4.885510 30 H 4.819251 5.197767 6.421251 6.908840 6.007351 31 H 4.919089 5.096998 6.379241 7.030807 6.225668 32 H 6.403649 7.114150 8.311731 8.545600 7.405751 33 H 6.939920 7.341108 8.604954 9.097717 8.125086 34 H 6.914450 7.266029 8.513241 9.032873 8.100124 35 H 7.609171 8.434130 9.585421 9.693941 8.482103 36 O 9.995431 10.636800 11.793610 12.030744 10.923740 37 O 8.263721 9.024860 10.059604 10.134134 9.019317 38 O 8.424353 8.838497 9.985284 10.397342 9.458673 39 H 9.307939 9.661283 10.811672 11.271658 10.364688 40 H 9.110469 9.887852 10.889715 10.922953 9.808939 11 12 13 14 15 11 N 0.000000 12 C 1.311597 0.000000 13 N 2.381269 1.328892 0.000000 14 H 2.736660 4.029777 4.991400 0.000000 15 H 4.416872 5.668747 6.609151 2.491631 0.000000 16 H 3.136268 4.247532 5.142416 2.472607 1.756318 17 C 5.080324 4.164079 2.836258 7.422178 8.908640 18 H 4.663340 4.269872 3.182767 6.410259 7.767770 19 H 4.461187 5.354214 5.450840 3.727849 4.404591 20 H 2.029371 1.075265 2.033109 4.575470 6.150505 21 H 4.281141 5.420235 6.058827 3.045092 1.764717 22 H 4.909326 6.194698 6.949488 2.371443 2.443429 23 C 6.419191 5.571458 4.251337 8.581025 10.131398 24 C 7.573511 6.570899 5.258675 9.905580 11.453681 25 C 8.107304 7.089564 5.802354 10.520421 11.814656 26 C 8.461627 7.347483 6.147150 11.016793 12.246066 27 P 9.533845 8.466182 7.351148 12.074205 13.025028 28 H 5.343524 4.403924 3.146404 7.768102 9.009067 29 H 4.885535 3.802599 2.527885 7.367860 9.018122 30 H 6.446640 5.666592 4.408792 8.450518 10.189674 31 H 6.807257 6.100919 4.804695 8.796796 10.178360 32 H 7.466088 6.362572 5.111218 9.898776 11.564996 33 H 8.441346 7.487846 6.176386 10.662258 12.266403 34 H 8.449746 7.540791 6.251652 10.735610 11.885656 35 H 8.357087 7.159588 6.020834 10.991310 12.337551 36 O 10.893579 9.782123 8.676619 13.472292 14.453845 37 O 8.886256 7.824299 6.870802 11.459215 12.250678 38 O 9.674549 8.752456 7.606769 12.036996 12.820268 39 H 10.609327 9.699512 8.549278 12.942678 13.681387 40 H 9.618883 8.558904 7.674036 12.192427 12.893826 16 17 18 19 20 16 H 0.000000 17 C 7.443924 0.000000 18 H 6.518338 2.111572 0.000000 19 H 4.197989 6.578226 4.727401 0.000000 20 H 4.738115 4.730184 5.184185 6.362914 0.000000 21 H 1.767016 7.950319 6.601293 3.222974 6.123452 22 H 3.549694 8.995322 7.543802 3.380307 6.868057 23 C 8.755201 1.526070 2.610153 7.294339 6.155481 24 C 9.996169 2.556392 4.099887 8.807040 6.969953 25 C 10.261946 3.149831 4.684193 9.364438 7.444934 26 C 10.613442 3.851508 5.621598 10.198781 7.531923 27 P 11.342566 5.255168 6.816391 11.187378 8.614996 28 H 7.442072 1.086718 2.634867 6.946137 4.893873 29 H 7.545616 1.080151 2.930562 7.036764 4.178864 30 H 8.928132 2.137914 2.789812 7.179071 6.275052 31 H 8.843341 2.154763 2.448344 7.063343 6.793592 32 H 10.090583 2.772755 4.599772 9.193396 6.616349 33 H 10.869974 3.470651 4.703124 9.352880 7.921581 34 H 10.363288 3.548884 4.658842 9.238189 8.001045 35 H 10.696608 4.005025 5.982984 10.508914 7.209633 36 O 12.761008 6.557154 8.181178 12.622499 9.860390 37 O 10.521911 5.324970 6.899025 10.930332 7.859905 38 O 11.192520 5.366770 6.496381 10.706966 9.071599 39 H 12.065471 6.255302 7.315837 11.495990 10.022211 40 H 11.152363 6.258013 7.824181 11.758472 8.525558 21 22 23 24 25 21 H 0.000000 22 H 2.855580 0.000000 23 C 9.083250 9.973336 0.000000 24 C 10.443227 11.418885 1.535688 0.000000 25 C 10.715787 12.028806 2.540775 1.504006 0.000000 26 C 11.232114 12.675237 3.624847 2.510560 1.323171 27 P 11.938922 13.680322 5.153466 4.178083 2.749161 28 H 7.988696 9.353526 2.163739 2.799554 2.832830 29 H 8.250746 9.140925 2.153201 2.805973 3.547693 30 H 9.219842 9.796146 1.085359 2.149163 3.454364 31 H 8.978451 9.979291 1.088927 2.155328 2.742190 32 H 10.697739 11.573831 2.163877 1.085485 2.135543 33 H 11.220591 12.072255 2.142324 1.087763 2.109892 34 H 10.659869 12.078013 2.841568 2.198845 1.077477 35 H 11.457545 12.789533 3.930329 2.758324 2.091634 36 O 13.389621 15.116165 6.312465 5.129051 3.796705 37 O 11.261159 13.157643 5.668630 4.958280 3.671543 38 O 11.566919 13.416579 5.146268 4.453599 2.964235 39 H 12.388390 14.269672 5.916470 5.149258 3.678536 40 H 11.933000 13.911531 6.613856 5.852815 4.548849 26 27 28 29 30 26 C 0.000000 27 P 1.778664 0.000000 28 H 3.325140 4.482071 0.000000 29 H 4.004570 5.517863 1.743069 0.000000 30 H 4.522206 6.135565 3.046473 2.475827 0.000000 31 H 3.971260 5.261695 2.525047 3.049690 1.743880 32 H 2.638504 4.415773 3.087656 2.586048 2.518358 33 H 3.158992 4.709766 3.810388 3.744642 2.398155 34 H 2.072719 2.894450 3.152120 4.193509 3.790774 35 H 1.077586 2.437534 3.599098 3.861992 4.691551 36 O 2.784893 1.458591 5.861386 6.732087 7.217357 37 O 2.630464 1.593521 4.391756 5.482482 6.682087 38 O 2.671573 1.597325 4.555804 5.915217 6.177594 39 H 3.392169 2.130507 5.479296 6.816461 6.913820 40 H 3.441916 2.139889 5.316872 6.375160 7.620686 31 32 33 34 35 31 H 0.000000 32 H 3.054868 0.000000 33 H 2.496880 1.744950 0.000000 34 H 2.607190 3.075838 2.540705 0.000000 35 H 4.519301 2.435833 3.449279 3.039944 0.000000 36 O 6.450207 5.260707 5.462115 3.965944 3.161327 37 O 5.864327 5.044032 5.724430 3.915319 2.933915 38 O 4.918922 5.029250 4.880010 2.503663 3.643106 39 H 5.623846 5.747203 5.429263 3.140456 4.332138 40 H 6.804810 5.894376 6.578488 4.764981 3.648014 36 37 38 39 40 36 O 0.000000 37 O 2.544275 0.000000 38 O 2.537482 2.535382 0.000000 39 H 2.530662 3.170802 0.950997 0.000000 40 H 2.586895 0.951322 3.058070 3.477691 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.090138 -0.650070 0.149904 2 6 0 -6.166907 -2.018741 0.809807 3 8 0 -7.009901 0.246937 0.694657 4 7 0 -0.399127 1.178456 -0.036320 5 6 0 -1.438847 0.461779 -0.496190 6 6 0 -2.692990 0.508455 0.132409 7 7 0 -3.160368 1.170256 1.249727 8 6 0 -4.391255 0.819602 1.331176 9 7 0 -4.790562 -0.037686 0.335315 10 6 0 -3.689056 -0.243514 -0.441117 11 7 0 -3.575620 -1.011807 -1.522984 12 6 0 -2.360637 -0.974617 -2.015650 13 7 0 -1.303727 -0.300302 -1.574976 14 1 0 -6.231611 -0.747050 -0.918895 15 1 0 -7.142736 -2.465573 0.638267 16 1 0 -5.416917 -2.678869 0.391880 17 6 0 0.958552 1.052123 -0.527409 18 1 0 -0.543003 1.625923 0.841831 19 1 0 -5.081807 1.151918 2.075889 20 1 0 -2.187141 -1.571311 -2.893176 21 1 0 -6.007992 -1.928800 1.878612 22 1 0 -7.876476 -0.135220 0.676042 23 6 0 1.752881 2.311625 -0.193363 24 6 0 3.202308 2.265122 -0.698669 25 6 0 4.053702 1.255213 0.020530 26 6 0 4.731473 0.278776 -0.560832 27 15 0 5.779418 -0.865305 0.308958 28 1 0 1.439087 0.172482 -0.107561 29 1 0 0.915281 0.910361 -1.597343 30 1 0 1.252507 3.166937 -0.636164 31 1 0 1.753561 2.473535 0.883460 32 1 0 3.218977 2.073063 -1.766898 33 1 0 3.647744 3.246031 -0.548229 34 1 0 4.101484 1.359418 1.091891 35 1 0 4.700414 0.144395 -1.629554 36 8 0 7.207877 -0.858105 0.014104 37 8 0 5.089463 -2.267117 -0.004405 38 8 0 5.480746 -0.586465 1.853138 39 1 0 6.290074 -0.510832 2.346761 40 1 0 5.723122 -2.975791 -0.040052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6546092 0.0721244 0.0701772 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.0167161533 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000123 0.000010 -0.000003 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) = -1377.40034578 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000261 -0.000001062 0.000000497 2 6 -0.000000717 -0.000001188 0.000000341 3 8 -0.000000821 -0.000000524 -0.000001788 4 7 -0.000006767 -0.000006195 -0.000006854 5 6 0.000001698 0.000002674 0.000000152 6 6 -0.000000203 -0.000001961 0.000002437 7 7 -0.000001770 0.000002889 -0.000000857 8 6 0.000003078 -0.000002198 -0.000001765 9 7 0.000000331 0.000002653 0.000002215 10 6 -0.000002091 -0.000001631 -0.000002661 11 7 0.000000320 0.000000887 -0.000000420 12 6 0.000000187 -0.000001895 -0.000001072 13 7 0.000000679 0.000000536 0.000001798 14 1 0.000000558 0.000001211 -0.000000132 15 1 0.000000624 0.000000028 0.000000430 16 1 0.000000042 0.000000144 -0.000000005 17 6 0.000000419 0.000000255 0.000002831 18 1 0.000001578 0.000002987 0.000000948 19 1 -0.000000390 0.000000665 0.000000280 20 1 0.000000393 0.000000037 0.000000404 21 1 0.000000007 0.000000038 0.000000113 22 1 0.000000666 0.000000487 0.000000658 23 6 0.000001237 -0.000002217 -0.000000284 24 6 0.000002162 -0.000000530 0.000001489 25 6 -0.000002130 -0.000000032 -0.000001589 26 6 0.000002035 0.000004626 0.000002828 27 15 -0.000004517 -0.000005802 -0.000003121 28 1 0.000000002 0.000003494 -0.000002394 29 1 0.000000644 -0.000000943 0.000002642 30 1 0.000000242 -0.000000101 0.000000779 31 1 -0.000001382 0.000000558 0.000001038 32 1 0.000000211 -0.000000104 -0.000000452 33 1 0.000000648 0.000000126 -0.000000174 34 1 0.000001599 -0.000000004 0.000000548 35 1 -0.000003642 0.000001820 -0.000002563 36 8 0.000001295 -0.000000039 -0.000000585 37 8 0.000004596 0.000003398 0.000012146 38 8 0.000001822 0.000000148 0.000000586 39 1 -0.000002123 -0.000000895 -0.000000046 40 1 -0.000000260 -0.000002345 -0.000008399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012146 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006035 RMS 0.000001261 Search for a local minimum. Step number 51 out of a maximum of 216 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 31 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -9.96D-09 DEPred=-6.70D-09 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.33D-03 DXMaxT set to 1.55D-01 ITU= 0 0 1 -1 1 -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -1 1 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 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00097 0.00115 0.00223 0.00261 Eigenvalues --- 0.00268 0.00300 0.00303 0.00379 0.00564 Eigenvalues --- 0.01130 0.01586 0.01762 0.02042 0.02100 Eigenvalues --- 0.02144 0.02226 0.02435 0.02737 0.02915 Eigenvalues --- 0.03141 0.03282 0.03490 0.03917 0.04177 Eigenvalues --- 0.04746 0.05164 0.05214 0.05383 0.05476 Eigenvalues --- 0.05613 0.05639 0.05737 0.06475 0.07750 Eigenvalues --- 0.08386 0.08597 0.09433 0.09680 0.10381 Eigenvalues --- 0.12247 0.12366 0.12956 0.13672 0.14157 Eigenvalues --- 0.14868 0.15517 0.15786 0.15860 0.15973 Eigenvalues --- 0.16001 0.16015 0.16099 0.16183 0.16288 Eigenvalues --- 0.16554 0.18815 0.19220 0.19969 0.21016 Eigenvalues --- 0.21401 0.21809 0.22062 0.22290 0.22761 Eigenvalues --- 0.23212 0.23959 0.24503 0.24697 0.24986 Eigenvalues --- 0.26119 0.27010 0.28128 0.28438 0.28918 Eigenvalues --- 0.29287 0.32310 0.32851 0.33695 0.33767 Eigenvalues --- 0.33803 0.33804 0.33824 0.33856 0.33870 Eigenvalues --- 0.34029 0.34637 0.34833 0.35675 0.38253 Eigenvalues --- 0.38469 0.38497 0.38505 0.40061 0.41022 Eigenvalues --- 0.41618 0.42179 0.43434 0.44245 0.45944 Eigenvalues --- 0.49052 0.49668 0.49748 0.51002 0.51899 Eigenvalues --- 0.54939 0.57168 0.58180 0.60142 0.62357 Eigenvalues --- 0.67160 0.67833 0.69144 0.76049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.56781704D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01966 -0.97140 -0.06966 0.02140 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057374 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87501 -0.00000 0.00001 -0.00000 0.00000 2.87501 R2 2.63706 -0.00000 0.00001 -0.00001 0.00000 2.63706 R3 2.73736 0.00000 -0.00002 0.00001 -0.00001 2.73735 R4 2.04558 -0.00000 -0.00000 -0.00000 -0.00000 2.04558 R5 2.05392 0.00000 -0.00000 0.00000 -0.00000 2.05392 R6 2.04660 0.00000 -0.00000 0.00000 -0.00000 2.04660 R7 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R8 1.79010 0.00000 -0.00000 -0.00000 -0.00000 1.79010 R9 2.53964 0.00000 0.00002 -0.00000 0.00002 2.53967 R10 2.73875 -0.00000 0.00002 -0.00001 0.00001 2.73875 R11 1.88222 -0.00000 -0.00000 0.00000 0.00000 1.88223 R12 2.65248 -0.00000 -0.00000 -0.00000 -0.00001 2.65248 R13 2.50900 0.00000 -0.00000 -0.00000 -0.00001 2.50900 R14 2.60811 -0.00000 0.00001 -0.00001 -0.00000 2.60811 R15 2.59556 0.00000 0.00002 -0.00000 0.00001 2.59557 R16 2.42348 0.00000 -0.00001 0.00001 -0.00001 2.42347 R17 2.59528 -0.00000 0.00002 -0.00001 0.00001 2.59529 R18 2.01935 -0.00000 0.00000 -0.00000 0.00000 2.01935 R19 2.57622 0.00000 -0.00001 0.00001 -0.00001 2.57621 R20 2.51666 0.00000 -0.00000 0.00000 -0.00000 2.51666 R21 2.47856 -0.00000 -0.00000 -0.00000 -0.00001 2.47855 R22 2.51124 0.00000 0.00000 0.00000 0.00000 2.51125 R23 2.03196 -0.00000 0.00000 0.00000 0.00000 2.03196 R24 2.88385 -0.00000 -0.00000 -0.00001 -0.00001 2.88385 R25 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R26 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R27 2.90203 -0.00000 0.00001 -0.00001 0.00000 2.90203 R28 2.05103 -0.00000 -0.00000 0.00000 -0.00000 2.05103 R29 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.84216 0.00000 -0.00000 0.00000 0.00000 2.84216 R31 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R32 2.05557 -0.00000 0.00000 -0.00000 -0.00000 2.05557 R33 2.50043 -0.00000 -0.00000 -0.00000 -0.00000 2.50043 R34 2.03614 0.00000 0.00000 0.00000 0.00000 2.03614 R35 3.36119 -0.00000 0.00003 -0.00003 0.00000 3.36119 R36 2.03634 0.00000 -0.00000 0.00000 0.00000 2.03634 R37 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75633 R38 3.01132 0.00000 -0.00003 0.00002 -0.00001 3.01131 R39 3.01851 0.00000 -0.00005 0.00002 -0.00003 3.01847 R40 1.79774 0.00000 -0.00000 0.00000 -0.00000 1.79773 R41 1.79712 0.00000 -0.00001 0.00000 -0.00000 1.79712 A1 1.95594 -0.00000 0.00000 -0.00000 -0.00000 1.95594 A2 1.94988 0.00000 0.00000 0.00000 0.00001 1.94989 A3 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A4 1.84378 -0.00000 0.00001 -0.00000 0.00000 1.84378 A5 1.93573 0.00000 -0.00001 0.00000 -0.00000 1.93573 A6 1.85616 -0.00000 -0.00001 0.00000 -0.00000 1.85616 A7 1.92484 0.00000 -0.00001 0.00001 0.00000 1.92484 A8 1.92412 -0.00000 0.00000 -0.00000 0.00000 1.92412 A9 1.92361 -0.00000 0.00001 -0.00001 0.00001 1.92361 A10 1.88626 -0.00000 -0.00000 -0.00000 -0.00000 1.88625 A11 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89786 A12 1.90651 -0.00000 -0.00001 0.00000 -0.00001 1.90651 A13 1.91342 -0.00000 0.00001 -0.00001 0.00000 1.91342 A14 2.16798 0.00000 -0.00010 0.00002 -0.00008 2.16790 A15 2.01474 -0.00000 -0.00002 -0.00000 -0.00003 2.01472 A16 2.06375 -0.00000 -0.00001 -0.00002 -0.00003 2.06372 A17 2.11797 -0.00000 0.00002 -0.00002 0.00001 2.11798 A18 2.10063 0.00000 -0.00003 0.00002 -0.00001 2.10062 A19 2.06450 -0.00000 0.00001 -0.00000 0.00000 2.06451 A20 2.32002 -0.00000 0.00001 -0.00001 0.00000 2.32002 A21 2.02947 -0.00000 0.00000 -0.00000 -0.00000 2.02946 A22 1.93369 0.00000 -0.00001 0.00001 -0.00000 1.93369 A23 1.81866 -0.00000 0.00001 -0.00001 0.00000 1.81866 A24 1.98634 0.00000 -0.00000 0.00001 0.00000 1.98634 A25 2.18888 -0.00000 0.00002 -0.00001 0.00001 2.18889 A26 2.10782 0.00000 -0.00002 0.00001 -0.00001 2.10781 A27 2.23643 -0.00000 -0.00002 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0.00000 0.00001 -0.00001 -0.00001 -0.00893 D33 -3.11912 0.00000 0.00003 0.00001 0.00004 -3.11908 D34 0.00859 0.00000 0.00000 0.00001 0.00002 0.00861 D35 -3.13802 -0.00000 0.00003 -0.00001 0.00002 -3.13800 D36 -0.00019 -0.00000 -0.00001 0.00001 -0.00000 -0.00019 D37 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D38 0.00738 0.00000 -0.00002 0.00001 -0.00001 0.00737 D39 0.00297 -0.00000 0.00004 -0.00003 0.00001 0.00298 D40 -3.13114 -0.00000 0.00002 -0.00001 0.00001 -3.13113 D41 -0.00279 0.00000 -0.00002 0.00001 -0.00000 -0.00280 D42 -3.12589 -0.00000 0.00003 -0.00002 0.00001 -3.12589 D43 3.11091 -0.00000 -0.00003 -0.00001 -0.00004 3.11087 D44 0.00471 -0.00000 0.00004 -0.00003 0.00001 0.00472 D45 -0.04823 0.00000 -0.00007 0.00002 -0.00004 -0.04827 D46 3.12876 -0.00000 -0.00000 0.00000 -0.00000 3.12876 D47 -3.11155 0.00000 0.00002 0.00001 0.00003 -3.11151 D48 0.02238 -0.00000 0.00004 -0.00001 0.00003 0.02242 D49 -0.00438 0.00000 -0.00004 0.00004 -0.00001 -0.00439 D50 3.12955 0.00000 -0.00003 0.00001 -0.00001 3.12954 D51 -0.00472 -0.00000 0.00002 -0.00001 0.00001 -0.00471 D52 -3.13714 0.00000 -0.00001 0.00002 0.00001 -3.13713 D53 0.00423 0.00000 -0.00000 0.00001 0.00000 0.00424 D54 3.14109 -0.00000 0.00001 -0.00001 0.00000 3.14109 D55 -0.00665 -0.00000 -0.00001 -0.00001 -0.00002 -0.00667 D56 3.13964 0.00000 -0.00002 0.00000 -0.00002 3.13962 D57 -3.12789 0.00000 0.00006 0.00001 0.00007 -3.12782 D58 -1.01188 0.00000 0.00007 -0.00000 0.00007 -1.01181 D59 1.01906 0.00000 0.00008 -0.00001 0.00007 1.01913 D60 1.01441 -0.00000 0.00001 0.00001 0.00002 1.01443 D61 3.13042 -0.00000 0.00001 0.00001 0.00002 3.13044 D62 -1.12183 -0.00000 0.00003 0.00000 0.00003 -1.12180 D63 -1.05070 -0.00000 0.00002 0.00001 0.00003 -1.05068 D64 1.06530 -0.00000 0.00003 -0.00000 0.00003 1.06533 D65 3.09624 -0.00000 0.00004 -0.00001 0.00003 3.09628 D66 -1.19249 -0.00000 0.00002 -0.00000 0.00002 -1.19248 D67 0.96850 -0.00000 0.00002 0.00001 0.00003 0.96853 D68 3.00093 -0.00000 0.00002 0.00001 0.00002 3.00095 D69 2.97684 -0.00000 0.00001 0.00001 0.00001 2.97686 D70 -1.14535 0.00000 0.00000 0.00002 0.00002 -1.14532 D71 0.88708 0.00000 0.00000 0.00002 0.00002 0.88710 D72 0.94976 -0.00000 0.00001 0.00000 0.00002 0.94978 D73 3.11075 0.00000 0.00001 0.00002 0.00003 3.11078 D74 -1.14001 0.00000 0.00001 0.00002 0.00002 -1.13998 D75 2.16755 0.00000 -0.00011 0.00008 -0.00003 2.16751 D76 -0.97826 0.00000 -0.00015 0.00017 0.00002 -0.97824 D77 0.00622 -0.00000 -0.00010 0.00006 -0.00004 0.00618 D78 -3.13959 0.00000 -0.00014 0.00015 0.00001 -3.13958 D79 -2.02221 -0.00000 -0.00011 0.00006 -0.00004 -2.02225 D80 1.11517 0.00000 -0.00015 0.00015 0.00001 1.11517 D81 3.10004 -0.00000 -0.00015 0.00008 -0.00007 3.09997 D82 -0.01005 0.00000 0.00002 0.00007 0.00009 -0.00996 D83 -0.03721 -0.00000 -0.00011 -0.00001 -0.00012 -0.03733 D84 3.13589 0.00000 0.00006 -0.00003 0.00003 3.13592 D85 -2.02595 -0.00000 0.00011 -0.00011 0.00001 -2.02594 D86 2.07905 -0.00000 0.00012 -0.00011 0.00001 2.07907 D87 0.16706 -0.00000 0.00012 -0.00010 0.00002 0.16707 D88 1.08582 -0.00000 -0.00005 -0.00009 -0.00014 1.08568 D89 -1.09236 -0.00000 -0.00004 -0.00009 -0.00014 -1.09250 D90 -3.00436 -0.00000 -0.00004 -0.00009 -0.00013 -3.00449 D91 2.59333 -0.00001 -0.00025 -0.00007 -0.00032 2.59301 D92 0.35322 -0.00000 -0.00022 -0.00007 -0.00029 0.35293 D93 -1.78762 -0.00000 -0.00027 -0.00005 -0.00032 -1.78794 D94 -2.31818 0.00000 -0.00011 0.00010 -0.00001 -2.31819 D95 -0.05901 0.00000 -0.00015 0.00009 -0.00005 -0.05907 D96 2.08942 0.00000 -0.00013 0.00008 -0.00005 2.08937 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-5.988355D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.635514 -4.200718 2.095277 2 6 0 7.761677 -3.426095 2.763368 3 8 0 6.130204 -5.206837 2.919734 4 7 0 2.634791 -0.379425 -0.175824 5 6 0 3.795284 -1.056150 -0.214037 6 6 0 4.170811 -1.921172 0.825623 7 7 0 3.577943 -2.263482 2.024020 8 6 0 4.395954 -3.097729 2.552752 9 7 0 5.507492 -3.346414 1.785429 10 6 0 5.364828 -2.581092 0.666302 11 7 0 6.195745 -2.472270 -0.368739 12 6 0 5.737610 -1.635746 -1.269084 13 7 0 4.610943 -0.931218 -1.254177 14 1 0 6.976720 -4.608804 1.152518 15 1 0 8.603063 -4.083719 2.965670 16 1 0 8.105665 -2.630334 2.114251 17 6 0 2.261119 0.651539 -1.123407 18 1 0 2.138720 -0.429266 0.686444 19 1 0 4.257993 -3.590291 3.490964 20 1 0 6.353548 -1.492069 -2.138666 21 1 0 7.419325 -3.000280 3.699940 22 1 0 6.840004 -5.755474 3.223913 23 6 0 0.746191 0.835575 -1.122747 24 6 0 0.265323 1.901379 -2.118322 25 6 0 0.669953 3.299350 -1.738864 26 6 0 1.355058 4.129129 -2.508851 27 15 0 1.768007 5.799420 -2.058021 28 1 0 2.761736 1.587584 -0.890683 29 1 0 2.599899 0.344801 -2.102113 30 1 0 0.279757 -0.112949 -1.369208 31 1 0 0.406321 1.099874 -0.122546 32 1 0 0.623004 1.668065 -3.116274 33 1 0 -0.821183 1.866473 -2.157207 34 1 0 0.362362 3.627619 -0.759792 35 1 0 1.681830 3.829471 -3.491001 36 8 0 1.210065 6.889078 -2.851008 37 8 0 3.361236 5.774196 -2.074624 38 8 0 1.366111 5.908273 -0.515936 39 1 0 0.866293 6.700305 -0.350841 40 1 0 3.728085 6.615403 -2.325232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521391 0.000000 3 O 1.395472 2.420164 0.000000 4 N 5.980465 6.648759 6.715974 0.000000 5 C 4.825779 5.496713 5.700928 1.343935 0.000000 6 C 3.589305 4.349019 4.361206 2.395671 1.403630 7 N 3.620317 4.404762 3.997459 3.046067 2.552212 8 C 2.538010 3.388255 2.755112 4.235091 3.490554 9 N 1.448542 2.458468 2.266185 4.571865 3.489245 10 C 2.505953 3.294935 3.543769 3.606884 2.358795 11 N 3.041761 3.629328 4.277408 4.134925 2.791333 12 C 4.324840 4.854159 5.518426 3.521511 2.285100 13 N 5.099741 5.682623 6.165275 2.317864 1.327704 14 H 1.082474 2.147043 2.048728 6.205198 4.960883 15 H 2.154651 1.086888 2.716346 7.694871 6.510871 16 H 2.151235 1.083013 3.345088 6.343618 5.145713 17 C 7.282833 7.873389 8.101690 1.449286 2.469173 18 H 6.035712 6.701659 6.613979 0.996031 1.986971 19 H 2.823680 3.582200 2.538642 5.137099 4.512538 20 H 5.034140 5.454651 6.279873 4.349698 3.230934 21 H 2.151826 1.084293 2.671975 6.691950 5.677370 22 H 1.932071 2.547075 0.947281 7.625216 6.570651 23 C 8.390712 9.081892 9.046546 2.437150 3.701533 24 C 9.775957 10.411925 10.502646 3.819652 4.983362 25 C 10.321801 10.760773 11.129785 4.453882 5.573434 26 C 10.884281 11.221518 11.808125 5.235245 6.173167 27 P 11.872037 12.011661 12.843073 6.517063 7.383019 28 H 7.578031 7.967965 8.487050 2.096727 2.918116 29 H 7.386881 8.033462 8.276635 2.058230 2.637507 30 H 8.313131 9.167019 8.863998 2.653556 3.818766 31 H 8.474542 9.105721 9.043944 2.675303 4.017697 32 H 9.887020 10.558471 10.678340 4.109228 5.089960 33 H 10.511743 11.220018 11.141312 4.573149 5.799086 34 H 10.430087 10.812835 11.173833 4.643421 5.832709 35 H 10.964918 11.345700 11.939030 5.441814 6.250958 36 O 13.299805 13.447960 14.276568 7.875125 8.761485 37 O 11.296366 11.287843 12.377152 6.480758 7.092518 38 O 11.695159 11.780811 12.571638 6.423423 7.382087 39 H 12.573771 12.640751 13.423318 7.299370 8.292183 40 H 12.040869 11.958068 13.154665 7.398842 7.957034 6 7 8 9 10 6 C 0.000000 7 N 1.380153 0.000000 8 C 2.101891 1.282445 0.000000 9 N 2.176984 2.225494 1.373370 0.000000 10 C 1.373519 2.266546 2.182733 1.363274 0.000000 11 N 2.414657 3.552713 3.487916 2.424512 1.331757 12 C 2.631373 3.987824 4.306258 3.508474 2.185947 13 N 2.345057 3.686270 4.385510 3.984492 2.641717 14 H 3.899148 4.220395 3.302174 2.037850 2.635568 15 H 5.375990 5.426950 4.340788 3.393987 4.246309 16 H 4.200779 4.543455 3.764664 2.715032 3.100188 17 C 3.750265 4.487501 5.668216 5.914718 4.825554 18 H 2.524787 2.687903 3.962184 4.589787 3.877955 19 H 3.146045 2.091606 1.068594 2.128280 3.197230 20 H 3.706141 5.062313 5.331015 4.421869 3.167236 21 H 4.469789 4.255325 3.235167 2.727685 3.687768 22 H 5.251500 4.926945 3.672526 3.106186 4.335230 23 C 4.808724 5.246438 6.503917 6.972554 6.017152 24 C 6.207378 6.743776 7.992003 8.382060 7.338366 25 C 6.788700 7.318525 8.557083 8.943635 7.899764 26 C 7.460116 8.145773 9.332435 9.569080 8.437234 27 P 8.584662 9.216796 10.359758 10.601988 9.517985 28 H 4.152417 4.898204 6.039873 6.248607 5.155400 29 H 4.021696 4.978422 6.061732 6.098537 4.885674 30 H 4.819466 5.197771 6.421351 6.909142 6.007743 31 H 4.919058 5.096970 6.379206 7.030775 6.225640 32 H 6.403758 7.114166 8.311787 8.545755 7.405952 33 H 6.939995 7.341083 8.604971 9.097840 8.125255 34 H 6.914254 7.265992 8.513114 9.032588 8.099784 35 H 7.609085 8.434144 9.585380 9.693799 8.481920 36 O 9.995206 10.636828 11.793507 12.030367 10.923261 37 O 8.263507 9.024972 10.059538 10.133704 9.018753 38 O 8.424151 8.838617 9.985232 10.396949 9.458157 39 H 9.307727 9.661392 10.811606 11.271245 10.364156 40 H 9.110269 9.888030 10.889706 10.922528 9.808349 11 12 13 14 15 11 N 0.000000 12 C 1.311594 0.000000 13 N 2.381268 1.328894 0.000000 14 H 2.736591 4.029718 4.991365 0.000000 15 H 4.417039 5.668909 6.609265 2.491631 0.000000 16 H 3.136562 4.247805 5.142605 2.472608 1.756316 17 C 5.080254 4.163998 2.836176 7.422125 8.908618 18 H 4.663338 4.269858 3.182743 6.410305 7.767730 19 H 4.461184 5.354211 5.450836 3.727892 4.404434 20 H 2.029368 1.075266 2.033112 4.575399 6.150708 21 H 4.281366 5.420454 6.058985 3.045095 1.764717 22 H 4.909343 6.194712 6.949492 2.371543 2.443324 23 C 6.419346 5.571633 4.251487 8.581235 10.131389 24 C 7.573621 6.571025 5.258779 9.905742 11.453657 25 C 8.106985 7.089217 5.802071 10.520185 11.814253 26 C 8.461134 7.346942 6.146715 11.016360 12.245604 27 P 9.533068 8.465333 7.350506 12.073499 13.024281 28 H 5.342963 4.403279 3.145801 7.767625 9.008676 29 H 4.885752 3.802858 2.528145 7.367998 9.018436 30 H 6.447188 5.667194 4.409305 8.451102 10.189975 31 H 6.807221 6.100886 4.804662 8.796871 10.178079 32 H 7.466375 6.362898 5.111491 9.899060 11.565224 33 H 8.441598 7.488127 6.176611 10.662588 12.266420 34 H 8.449255 7.540270 6.251228 10.735238 11.884988 35 H 8.356786 7.159250 6.020569 10.991025 12.337368 36 O 10.892818 9.781296 8.675994 13.471593 14.453111 37 O 8.885307 7.823253 6.870042 11.458310 12.249890 38 O 9.673702 8.751539 7.606087 12.036261 12.819319 39 H 10.608464 9.698590 8.548600 12.941923 13.680352 40 H 9.617848 8.557750 7.673205 12.191440 12.893032 16 17 18 19 20 16 H 0.000000 17 C 7.443913 0.000000 18 H 6.518264 2.111559 0.000000 19 H 4.197790 6.578225 4.727444 0.000000 20 H 4.738445 4.730093 5.184165 6.362910 0.000000 21 H 1.767012 7.950317 6.601216 3.222702 6.123716 22 H 3.549612 8.995287 7.543826 3.380254 6.868079 23 C 8.755143 1.526066 2.610006 7.294338 6.155686 24 C 9.996102 2.556395 4.099784 8.807039 6.970106 25 C 10.261455 3.149841 4.684226 9.364416 7.444514 26 C 10.612922 3.851498 5.621654 10.198738 7.531255 27 P 11.341716 5.255221 6.816601 11.187401 8.613913 28 H 7.441642 1.086720 2.634988 6.946079 4.893142 29 H 7.546033 1.080151 2.930515 7.036813 4.179152 30 H 8.928412 2.137909 2.789535 7.179104 6.275744 31 H 8.842942 2.154763 2.448253 7.063320 6.793558 32 H 10.090830 2.772772 4.599659 9.193424 6.616744 33 H 10.869923 3.470647 4.702956 9.352867 7.921926 34 H 10.362473 3.548880 4.658901 9.238132 8.000425 35 H 10.696429 4.005038 5.983029 10.508916 7.209199 36 O 12.760184 6.557150 8.181328 12.622506 9.859334 37 O 10.521046 5.325100 6.899347 10.930396 7.858540 38 O 11.191393 5.366872 6.496694 10.707051 9.070437 39 H 12.064246 6.255396 7.316134 11.496063 10.021042 40 H 11.151496 6.258118 7.824553 11.758619 8.524023 21 22 23 24 25 21 H 0.000000 22 H 2.855400 0.000000 23 C 9.083106 9.973461 0.000000 24 C 10.443092 11.418988 1.535689 0.000000 25 C 10.715407 12.028654 2.540787 1.504007 0.000000 26 C 11.231780 12.674959 3.624845 2.510558 1.323171 27 P 11.938435 13.679896 5.153504 4.178089 2.749170 28 H 7.988457 9.353217 2.163745 2.799579 2.832862 29 H 8.251076 9.141028 2.153196 2.805965 3.547675 30 H 9.219890 9.796513 1.085358 2.149162 3.454372 31 H 8.978023 9.979322 1.088930 2.155322 2.742203 32 H 10.697860 11.574022 2.163878 1.085485 2.135545 33 H 11.220402 12.072460 2.142316 1.087762 2.109889 34 H 10.659220 12.077755 2.841579 2.198847 1.077477 35 H 11.457486 12.789370 3.930326 2.758311 2.091628 36 O 13.389146 15.115739 6.312445 5.128987 3.796674 37 O 11.260777 13.157113 5.668731 4.958357 3.671594 38 O 11.566215 13.416145 5.146337 4.453602 2.964231 39 H 12.387591 14.269216 5.916530 5.149257 3.678540 40 H 11.932699 13.910990 6.613930 5.852824 4.548868 26 27 28 29 30 26 C 0.000000 27 P 1.778665 0.000000 28 H 3.325156 4.482158 0.000000 29 H 4.004523 5.517868 1.743063 0.000000 30 H 4.522199 6.135590 3.046477 2.475831 0.000000 31 H 3.971264 5.261748 2.525050 3.049690 1.743883 32 H 2.638503 4.415770 3.087703 2.586052 2.518347 33 H 3.159001 4.709758 3.810403 3.744639 2.398150 34 H 2.072719 2.894470 3.152121 4.193483 3.790787 35 H 1.077587 2.437532 3.599154 3.861967 4.691534 36 O 2.784854 1.458589 5.861433 6.732017 7.217312 37 O 2.630504 1.593515 4.391906 5.482584 6.682186 38 O 2.671551 1.597308 4.555936 5.915269 6.177649 39 H 3.392174 2.130527 5.479420 6.816508 6.913865 40 H 3.441879 2.139891 5.317021 6.375189 7.620739 31 32 33 34 35 31 H 0.000000 32 H 3.054865 0.000000 33 H 2.496854 1.744950 0.000000 34 H 2.607203 3.075841 2.540705 0.000000 35 H 4.519305 2.435818 3.449267 3.039942 0.000000 36 O 6.450224 5.260606 5.462040 3.965968 3.161226 37 O 5.864420 5.044132 5.724487 3.915332 2.934022 38 O 4.919009 5.029247 4.879976 2.503669 3.643090 39 H 5.623924 5.747195 5.429223 3.140475 4.332135 40 H 6.804924 5.894355 6.578480 4.765033 3.647957 36 37 38 39 40 36 O 0.000000 37 O 2.544262 0.000000 38 O 2.537497 2.535351 0.000000 39 H 2.530741 3.170780 0.950994 0.000000 40 H 2.586844 0.951320 3.058186 3.477827 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.089897 -0.650491 0.149893 2 6 0 -6.166508 -2.018802 0.810564 3 8 0 -7.009904 0.246654 0.694006 4 7 0 -0.399235 1.179137 -0.036636 5 6 0 -1.438783 0.462045 -0.496288 6 6 0 -2.692984 0.508725 0.132184 7 7 0 -3.160583 1.170857 1.249214 8 6 0 -4.391402 0.819988 1.330700 9 7 0 -4.790465 -0.037760 0.335128 10 6 0 -3.688859 -0.243667 -0.441133 11 7 0 -3.575176 -1.012356 -1.522692 12 6 0 -2.360159 -0.975125 -2.015265 13 7 0 -1.303415 -0.300439 -1.574755 14 1 0 -6.231206 -0.748105 -0.918869 15 1 0 -7.142231 -2.465912 0.639143 16 1 0 -5.416340 -2.679031 0.393117 17 6 0 0.958509 1.052666 -0.527519 18 1 0 -0.543178 1.626666 0.841473 19 1 0 -5.082088 1.152446 2.075226 20 1 0 -2.186472 -1.572125 -2.892545 21 1 0 -6.007754 -1.928231 1.879341 22 1 0 -7.876366 -0.135774 0.675721 23 6 0 1.752942 2.311991 -0.193077 24 6 0 3.202433 2.265442 -0.698200 25 6 0 4.053626 1.255256 0.020851 26 6 0 4.731330 0.278871 -0.560672 27 15 0 5.779128 -0.865497 0.308921 28 1 0 1.438864 0.172861 -0.107801 29 1 0 0.915384 0.911145 -1.597490 30 1 0 1.252728 3.167465 -0.635743 31 1 0 1.753508 2.473650 0.883786 32 1 0 3.219222 2.073659 -1.766476 33 1 0 3.647956 3.246262 -0.547445 34 1 0 4.101273 1.359174 1.092246 35 1 0 4.700419 0.144803 -1.629439 36 8 0 7.207591 -0.858317 0.014090 37 8 0 5.089111 -2.267203 -0.004744 38 8 0 5.480397 -0.586959 1.853126 39 1 0 6.289673 -0.511505 2.346856 40 1 0 5.722757 -2.975867 -0.040781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6545189 0.0721305 0.0701802 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 712 primitive gaussians, 370 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1870.0261768524 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 370 RedAO= T EigKep= 6.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000017 0.000007 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1377.40034579 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000715 -0.000003518 -0.000000100 2 6 -0.000001249 -0.000000950 0.000000356 3 8 -0.000000696 0.000000252 -0.000000732 4 7 0.000002300 0.000001203 -0.000003035 5 6 -0.000001232 0.000001731 -0.000000219 6 6 0.000004030 -0.000002366 0.000002279 7 7 -0.000003305 0.000004141 -0.000001245 8 6 0.000008670 -0.000006103 -0.000002206 9 7 -0.000003757 0.000003820 0.000007404 10 6 -0.000004698 0.000001679 -0.000005843 11 7 0.000000406 -0.000000784 0.000002950 12 6 -0.000000818 0.000000372 -0.000003825 13 7 -0.000000674 -0.000000936 0.000001011 14 1 0.000000457 0.000001838 -0.000000337 15 1 0.000000855 0.000000014 0.000000404 16 1 0.000000170 0.000000406 -0.000000404 17 6 -0.000001427 -0.000003152 0.000001938 18 1 -0.000000522 -0.000000255 -0.000000312 19 1 -0.000001380 0.000001303 0.000000321 20 1 0.000000113 0.000000484 0.000000814 21 1 -0.000000078 0.000000033 0.000000246 22 1 0.000000901 -0.000000555 0.000000411 23 6 0.000000077 0.000002875 -0.000000164 24 6 0.000000897 -0.000001189 0.000000929 25 6 0.000004511 -0.000003394 0.000002463 26 6 -0.000003749 0.000006470 -0.000001476 27 15 -0.000007058 -0.000008182 -0.000011486 28 1 0.000000394 0.000000512 0.000000603 29 1 0.000000197 0.000000855 -0.000001275 30 1 -0.000000515 -0.000000568 0.000000386 31 1 -0.000000183 -0.000000502 0.000000368 32 1 0.000000212 0.000000171 -0.000000284 33 1 -0.000000401 -0.000000032 -0.000001049 34 1 0.000000086 0.000000500 -0.000000283 35 1 -0.000000777 0.000001245 -0.000000882 36 8 0.000001107 0.000003398 -0.000000320 37 8 0.000010025 0.000000065 0.000010737 38 8 0.000000187 -0.000001324 0.000011849 39 1 -0.000002359 0.000001099 -0.000002326 40 1 -0.000001432 -0.000000658 -0.000007664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011849 RMS 0.000003185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009723 RMS 0.000001523 Search for a local minimum. Step number 52 out of a maximum of 216 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 31 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -7.62D-09 DEPred=-5.99D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.85D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 1 -1 1 -1 1 -1 1 1 -1 1 0 0 -1 0 -1 0 -1 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 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00096 0.00114 0.00218 0.00261 Eigenvalues --- 0.00268 0.00299 0.00303 0.00371 0.00566 Eigenvalues --- 0.00698 0.01446 0.01777 0.02003 0.02056 Eigenvalues --- 0.02144 0.02226 0.02430 0.02737 0.02939 Eigenvalues --- 0.03145 0.03452 0.03506 0.03918 0.04179 Eigenvalues --- 0.04757 0.05207 0.05227 0.05384 0.05503 Eigenvalues --- 0.05614 0.05638 0.05734 0.06480 0.07760 Eigenvalues --- 0.08389 0.08599 0.09428 0.09645 0.10372 Eigenvalues --- 0.12256 0.12370 0.12962 0.13789 0.14670 Eigenvalues --- 0.14911 0.15568 0.15819 0.15934 0.15983 Eigenvalues --- 0.16004 0.16066 0.16131 0.16212 0.16382 Eigenvalues --- 0.16784 0.18828 0.19250 0.20112 0.20974 Eigenvalues --- 0.21307 0.21750 0.21994 0.22151 0.22742 Eigenvalues --- 0.23182 0.24067 0.24410 0.24727 0.24971 Eigenvalues --- 0.26111 0.26894 0.27991 0.28323 0.28934 Eigenvalues --- 0.29362 0.32241 0.32684 0.33691 0.33761 Eigenvalues --- 0.33804 0.33811 0.33825 0.33861 0.33893 Eigenvalues --- 0.33987 0.34751 0.34809 0.35502 0.38254 Eigenvalues --- 0.38468 0.38497 0.38505 0.40165 0.41053 Eigenvalues --- 0.41628 0.42142 0.43411 0.44328 0.45985 Eigenvalues --- 0.49006 0.49672 0.49756 0.51010 0.51908 Eigenvalues --- 0.54915 0.56982 0.60112 0.61578 0.62310 Eigenvalues --- 0.67217 0.68029 0.69368 0.76032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.90828468D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29642 -0.29642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012057 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87501 -0.00000 0.00000 0.00000 0.00000 2.87501 R2 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R3 2.73735 0.00000 -0.00000 -0.00000 -0.00000 2.73734 R4 2.04558 -0.00000 -0.00000 -0.00000 -0.00000 2.04558 R5 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R6 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R7 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R8 1.79010 0.00000 -0.00000 0.00000 0.00000 1.79010 R9 2.53967 -0.00000 0.00001 0.00001 0.00001 2.53968 R10 2.73875 -0.00000 0.00000 -0.00000 -0.00000 2.73875 R11 1.88223 0.00000 0.00000 0.00000 0.00000 1.88223 R12 2.65248 0.00000 -0.00000 0.00000 -0.00000 2.65248 R13 2.50900 -0.00000 -0.00000 0.00000 -0.00000 2.50900 R14 2.60811 -0.00000 -0.00000 0.00000 -0.00000 2.60811 R15 2.59557 -0.00000 0.00000 0.00000 0.00000 2.59558 R16 2.42347 0.00000 -0.00000 0.00000 -0.00000 2.42347 R17 2.59529 -0.00001 0.00000 -0.00000 0.00000 2.59529 R18 2.01935 -0.00000 0.00000 0.00000 0.00000 2.01935 R19 2.57621 0.00000 -0.00000 0.00000 -0.00000 2.57621 R20 2.51666 -0.00000 -0.00000 -0.00000 -0.00000 2.51665 R21 2.47855 0.00000 -0.00000 0.00000 0.00000 2.47855 R22 2.51125 -0.00000 0.00000 0.00000 0.00000 2.51125 R23 2.03196 -0.00000 0.00000 -0.00000 -0.00000 2.03196 R24 2.88385 -0.00000 -0.00000 0.00000 -0.00000 2.88384 R25 2.05360 0.00000 0.00000 0.00000 0.00000 2.05361 R26 2.04119 0.00000 -0.00000 -0.00000 -0.00000 2.04119 R27 2.90203 -0.00000 0.00000 -0.00000 -0.00000 2.90203 R28 2.05103 0.00000 -0.00000 -0.00000 -0.00000 2.05103 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.84216 -0.00000 0.00000 -0.00000 -0.00000 2.84216 R31 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R32 2.05557 0.00000 -0.00000 0.00000 0.00000 2.05557 R33 2.50043 0.00000 -0.00000 0.00000 0.00000 2.50043 R34 2.03614 -0.00000 0.00000 -0.00000 0.00000 2.03614 R35 3.36119 -0.00000 0.00000 -0.00001 -0.00001 3.36118 R36 2.03634 0.00000 0.00000 0.00000 0.00000 2.03635 R37 2.75633 0.00000 -0.00000 0.00001 0.00000 2.75634 R38 3.01131 0.00001 -0.00000 0.00001 0.00000 3.01131 R39 3.01847 0.00001 -0.00001 -0.00000 -0.00001 3.01846 R40 1.79773 0.00000 -0.00000 0.00000 -0.00000 1.79773 R41 1.79712 0.00000 -0.00000 0.00000 -0.00000 1.79712 A1 1.95594 -0.00000 -0.00000 0.00000 -0.00000 1.95594 A2 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A3 1.91886 0.00000 -0.00000 0.00000 0.00000 1.91886 A4 1.84378 0.00000 0.00000 0.00001 0.00001 1.84379 A5 1.93573 0.00000 -0.00000 0.00000 0.00000 1.93573 A6 1.85616 -0.00000 -0.00000 -0.00001 -0.00001 1.85615 A7 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A8 1.92412 -0.00000 0.00000 0.00000 0.00000 1.92412 A9 1.92361 -0.00000 0.00000 0.00000 0.00000 1.92362 A10 1.88625 -0.00000 -0.00000 -0.00000 -0.00000 1.88625 A11 1.89786 -0.00000 -0.00000 -0.00000 -0.00000 1.89785 A12 1.90651 0.00000 -0.00000 -0.00000 -0.00000 1.90650 A13 1.91342 -0.00000 0.00000 0.00000 0.00000 1.91342 A14 2.16790 0.00000 -0.00002 0.00002 -0.00001 2.16789 A15 2.01472 -0.00000 -0.00001 -0.00001 -0.00002 2.01470 A16 2.06372 -0.00000 -0.00001 -0.00001 -0.00002 2.06370 A17 2.11798 -0.00000 0.00000 -0.00000 -0.00000 2.11797 A18 2.10062 -0.00000 -0.00000 0.00001 0.00000 2.10062 A19 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A20 2.32002 -0.00000 0.00000 -0.00000 -0.00000 2.32002 A21 2.02946 -0.00000 -0.00000 0.00000 0.00000 2.02947 A22 1.93369 0.00000 -0.00000 -0.00000 -0.00000 1.93369 A23 1.81866 -0.00000 0.00000 0.00000 0.00000 1.81866 A24 1.98634 -0.00000 0.00000 -0.00000 -0.00000 1.98634 A25 2.18889 -0.00000 0.00000 -0.00000 -0.00000 2.18889 A26 2.10781 0.00000 -0.00000 0.00000 0.00000 2.10781 A27 2.23642 0.00000 -0.00000 -0.00001 -0.00001 2.23641 A28 2.19960 -0.00000 0.00001 0.00001 0.00001 2.19961 A29 1.84658 0.00000 -0.00000 0.00000 0.00000 1.84658 A30 1.83949 -0.00000 0.00000 -0.00000 -0.00000 1.83949 A31 2.20592 0.00000 -0.00000 -0.00000 -0.00000 2.20592 A32 2.23775 -0.00000 0.00000 0.00000 0.00000 2.23775 A33 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A34 2.24795 -0.00000 -0.00000 0.00000 0.00000 2.24795 A35 2.02670 0.00000 -0.00000 -0.00000 -0.00000 2.02670 A36 2.00853 0.00000 0.00000 0.00000 0.00000 2.00853 A37 2.07117 0.00000 -0.00000 -0.00000 -0.00000 2.07117 A38 1.91926 0.00000 -0.00001 0.00001 -0.00000 1.91926 A39 1.93257 -0.00000 0.00002 0.00001 0.00002 1.93259 A40 1.88551 0.00000 -0.00000 -0.00001 -0.00001 1.88550 A41 1.93193 -0.00000 0.00000 -0.00001 -0.00000 1.93193 A42 1.92409 -0.00000 -0.00000 0.00000 0.00000 1.92409 A43 1.86937 -0.00000 -0.00000 -0.00000 -0.00001 1.86937 A44 1.97606 -0.00000 0.00000 0.00000 0.00000 1.97606 A45 1.89771 0.00000 -0.00000 0.00000 0.00000 1.89772 A46 1.91719 0.00000 0.00000 0.00000 0.00000 1.91719 A47 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A48 1.90634 0.00000 -0.00000 -0.00000 -0.00001 1.90634 A49 1.86143 -0.00000 0.00000 -0.00000 -0.00000 1.86143 A50 1.97936 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A51 1.92161 0.00000 -0.00000 -0.00000 -0.00000 1.92161 A52 1.88985 0.00000 -0.00000 0.00000 0.00000 1.88985 A53 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A54 1.88343 0.00000 -0.00000 0.00001 0.00000 1.88344 A55 1.86436 -0.00000 0.00000 -0.00000 -0.00000 1.86436 A56 2.18387 0.00000 -0.00000 0.00000 0.00000 2.18387 A57 2.02154 0.00000 0.00000 0.00000 0.00000 2.02155 A58 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A59 2.16713 0.00000 0.00000 0.00001 0.00002 2.16715 A60 2.10948 0.00000 -0.00000 -0.00000 -0.00001 2.10948 A61 2.00617 -0.00000 -0.00000 -0.00001 -0.00001 2.00616 A62 2.06569 0.00000 -0.00001 -0.00002 -0.00004 2.06565 A63 1.78710 0.00000 0.00001 0.00003 0.00004 1.78714 A64 1.82377 0.00000 -0.00000 0.00000 -0.00000 1.82377 A65 1.96992 -0.00000 -0.00000 -0.00002 -0.00002 1.96991 A66 1.95812 -0.00000 0.00001 0.00002 0.00003 1.95815 A67 1.83662 -0.00000 -0.00000 -0.00000 -0.00001 1.83661 A68 1.95444 -0.00000 0.00000 -0.00002 -0.00002 1.95442 A69 1.93542 -0.00000 0.00002 -0.00000 0.00002 1.93543 D1 1.09762 -0.00000 -0.00000 0.00001 0.00000 1.09763 D2 -3.10398 0.00000 -0.00000 0.00001 0.00001 -3.10398 D3 -0.99802 -0.00000 -0.00000 0.00001 0.00000 -0.99802 D4 -3.12020 0.00000 0.00000 0.00001 0.00001 -3.12019 D5 -1.03863 0.00000 0.00000 0.00001 0.00001 -1.03861 D6 1.06733 0.00000 -0.00000 0.00001 0.00001 1.06735 D7 -1.06364 -0.00000 0.00000 -0.00000 -0.00000 -1.06364 D8 1.01794 -0.00000 0.00000 -0.00000 0.00000 1.01794 D9 3.12390 -0.00000 -0.00000 -0.00000 -0.00000 3.12390 D10 -0.92262 -0.00000 0.00009 0.00008 0.00016 -0.92246 D11 -3.04988 0.00000 0.00008 0.00008 0.00016 -3.04972 D12 1.22917 0.00000 0.00008 0.00008 0.00017 1.22934 D13 -1.61599 0.00000 0.00007 0.00008 0.00014 -1.61584 D14 1.48343 0.00000 0.00005 0.00014 0.00019 1.48363 D15 0.51516 0.00000 0.00007 0.00008 0.00015 0.51531 D16 -2.66860 0.00000 0.00005 0.00015 0.00020 -2.66841 D17 2.57340 0.00000 0.00007 0.00009 0.00015 2.57355 D18 -0.61037 0.00000 0.00005 0.00015 0.00020 -0.61017 D19 2.99973 -0.00000 -0.00004 0.00000 -0.00004 2.99969 D20 -0.15620 -0.00000 -0.00005 -0.00001 -0.00006 -0.15626 D21 0.15255 -0.00000 0.00011 0.00002 0.00013 0.15268 D22 -3.00338 -0.00000 0.00010 0.00001 0.00011 -3.00327 D23 2.77621 0.00000 0.00023 -0.00019 0.00005 2.77626 D24 -1.36642 0.00000 0.00024 -0.00019 0.00006 -1.36636 D25 0.67558 -0.00000 0.00024 -0.00019 0.00006 0.67563 D26 -0.66743 0.00000 0.00008 -0.00021 -0.00013 -0.66755 D27 1.47313 -0.00000 0.00008 -0.00021 -0.00012 1.47301 D28 -2.76806 -0.00000 0.00009 -0.00021 -0.00012 -2.76818 D29 -0.02693 -0.00000 -0.00002 -0.00001 -0.00002 -0.02695 D30 3.11861 -0.00000 -0.00001 -0.00000 -0.00001 3.11860 D31 3.12872 0.00000 -0.00001 0.00000 -0.00000 3.12871 D32 -0.00893 -0.00000 -0.00000 0.00001 0.00000 -0.00892 D33 -3.11908 0.00000 0.00001 0.00001 0.00002 -3.11906 D34 0.00861 0.00000 0.00001 -0.00000 0.00000 0.00861 D35 -3.13800 -0.00000 0.00001 -0.00001 -0.00000 -3.13800 D36 -0.00019 -0.00000 -0.00000 -0.00001 -0.00001 -0.00020 D37 3.14148 -0.00000 -0.00000 0.00001 0.00000 3.14148 D38 0.00737 0.00000 -0.00000 -0.00001 -0.00001 0.00736 D39 0.00298 -0.00000 0.00000 0.00001 0.00001 0.00299 D40 -3.13113 0.00000 0.00000 -0.00000 -0.00000 -3.13113 D41 -0.00280 0.00000 -0.00000 0.00001 0.00001 -0.00279 D42 -3.12589 -0.00000 0.00000 0.00001 0.00001 -3.12588 D43 3.11087 -0.00000 -0.00001 0.00005 0.00004 3.11091 D44 0.00472 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D45 -0.04827 0.00000 -0.00001 0.00005 0.00004 -0.04823 D46 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12876 D47 -3.11151 -0.00000 0.00001 -0.00005 -0.00004 -3.11156 D48 0.02242 -0.00000 0.00001 -0.00004 -0.00003 0.02238 D49 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D50 3.12954 0.00000 -0.00000 0.00001 0.00001 3.12955 D51 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D52 -3.13713 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D53 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D54 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D55 -0.00667 -0.00000 -0.00001 -0.00000 -0.00001 -0.00667 D56 3.13962 0.00000 -0.00000 0.00000 -0.00000 3.13962 D57 -3.12782 -0.00000 0.00002 -0.00002 -0.00000 -3.12782 D58 -1.01181 -0.00000 0.00002 -0.00002 0.00000 -1.01181 D59 1.01913 -0.00000 0.00002 -0.00002 0.00000 1.01914 D60 1.01443 0.00000 0.00001 -0.00003 -0.00002 1.01441 D61 3.13044 0.00000 0.00001 -0.00002 -0.00002 3.13042 D62 -1.12180 0.00000 0.00001 -0.00003 -0.00002 -1.12182 D63 -1.05068 0.00000 0.00001 -0.00002 -0.00002 -1.05069 D64 1.06533 0.00000 0.00001 -0.00002 -0.00001 1.06532 D65 3.09628 0.00000 0.00001 -0.00002 -0.00001 3.09627 D66 -1.19248 0.00000 0.00000 0.00000 0.00001 -1.19247 D67 0.96853 -0.00000 0.00001 -0.00001 0.00000 0.96853 D68 3.00095 -0.00000 0.00001 -0.00001 0.00000 3.00095 D69 2.97686 0.00000 0.00000 -0.00001 -0.00000 2.97685 D70 -1.14532 -0.00000 0.00001 -0.00001 -0.00000 -1.14533 D71 0.88710 0.00000 0.00001 -0.00001 -0.00001 0.88709 D72 0.94978 0.00000 0.00001 -0.00000 0.00000 0.94978 D73 3.11078 -0.00000 0.00001 -0.00001 0.00000 3.11078 D74 -1.13998 -0.00000 0.00001 -0.00001 -0.00000 -1.13998 D75 2.16751 0.00000 -0.00001 -0.00002 -0.00003 2.16748 D76 -0.97824 0.00000 0.00000 -0.00006 -0.00006 -0.97830 D77 0.00618 0.00000 -0.00001 -0.00001 -0.00003 0.00615 D78 -3.13958 0.00000 0.00000 -0.00006 -0.00005 -3.13964 D79 -2.02225 0.00000 -0.00001 -0.00001 -0.00003 -2.02228 D80 1.11517 0.00000 0.00000 -0.00006 -0.00006 1.11512 D81 3.09997 0.00000 -0.00002 -0.00006 -0.00008 3.09989 D82 -0.00996 -0.00000 0.00003 0.00000 0.00003 -0.00993 D83 -0.03733 0.00000 -0.00004 -0.00001 -0.00005 -0.03738 D84 3.13592 -0.00000 0.00001 0.00005 0.00006 3.13598 D85 -2.02594 -0.00000 0.00000 -0.00014 -0.00014 -2.02608 D86 2.07907 -0.00000 0.00000 -0.00013 -0.00013 2.07894 D87 0.16707 -0.00000 0.00000 -0.00014 -0.00013 0.16694 D88 1.08568 -0.00000 -0.00004 -0.00020 -0.00024 1.08544 D89 -1.09250 -0.00000 -0.00004 -0.00019 -0.00023 -1.09273 D90 -3.00449 -0.00000 -0.00004 -0.00019 -0.00023 -3.00473 D91 2.59301 -0.00000 -0.00010 -0.00037 -0.00047 2.59254 D92 0.35293 -0.00000 -0.00009 -0.00035 -0.00044 0.35249 D93 -1.78794 -0.00000 -0.00010 -0.00036 -0.00046 -1.78839 D94 -2.31819 0.00000 -0.00000 -0.00004 -0.00005 -2.31824 D95 -0.05907 0.00000 -0.00002 -0.00006 -0.00008 -0.05914 D96 2.08937 0.00000 -0.00001 -0.00007 -0.00009 2.08928 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.032220D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4485 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0825 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,16) 1.083 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0843 -DE/DX = 0.0 ! ! R8 R(3,22) 0.9473 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = 0.0 ! ! R10 R(4,17) 1.4493 -DE/DX = 0.0 ! ! R11 R(4,18) 0.996 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3277 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3802 -DE/DX = 0.0 ! ! R15 R(6,10) 1.3735 -DE/DX = 0.0 ! ! R16 R(7,8) 1.2824 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3734 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0686 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3633 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3318 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3116 -DE/DX = 0.0 ! ! R22 R(12,13) 1.3289 -DE/DX = 0.0 ! ! R23 R(12,20) 1.0753 -DE/DX = 0.0 ! ! R24 R(17,23) 1.5261 -DE/DX = 0.0 ! ! R25 R(17,28) 1.0867 -DE/DX = 0.0 ! ! R26 R(17,29) 1.0802 -DE/DX = 0.0 ! ! R27 R(23,24) 1.5357 -DE/DX = 0.0 ! ! R28 R(23,30) 1.0854 -DE/DX = 0.0 ! ! R29 R(23,31) 1.0889 -DE/DX = 0.0 ! ! R30 R(24,25) 1.504 -DE/DX = 0.0 ! ! R31 R(24,32) 1.0855 -DE/DX = 0.0 ! ! R32 R(24,33) 1.0878 -DE/DX = 0.0 ! ! R33 R(25,26) 1.3232 -DE/DX = 0.0 ! ! R34 R(25,34) 1.0775 -DE/DX = 0.0 ! ! R35 R(26,27) 1.7787 -DE/DX = 0.0 ! ! R36 R(26,35) 1.0776 -DE/DX = 0.0 ! ! R37 R(27,36) 1.4586 -DE/DX = 0.0 ! ! R38 R(27,37) 1.5935 -DE/DX = 0.0 ! ! R39 R(27,38) 1.5973 -DE/DX = 0.0 ! ! R40 R(37,40) 0.9513 -DE/DX = 0.0 ! ! R41 R(38,39) 0.951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.067 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7205 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9425 -DE/DX = 0.0 ! ! A4 A(3,1,9) 105.641 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.909 -DE/DX = 0.0 ! ! A6 A(9,1,14) 106.3501 -DE/DX = 0.0 ! ! A7 A(1,2,15) 110.2851 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.2441 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.2149 -DE/DX = 0.0 ! ! A10 A(15,2,16) 108.0744 -DE/DX = 0.0 ! ! A11 A(15,2,21) 108.7391 -DE/DX = 0.0 ! ! A12 A(16,2,21) 109.2348 -DE/DX = 0.0 ! ! A13 A(1,3,22) 109.6309 -DE/DX = 0.0 ! ! A14 A(5,4,17) 124.2113 -DE/DX = 0.0 ! ! A15 A(5,4,18) 115.4348 -DE/DX = 0.0 ! ! A16 A(17,4,18) 118.2425 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.3511 -DE/DX = 0.0 ! ! A18 A(4,5,13) 120.3564 -DE/DX = 0.0 ! ! A19 A(6,5,13) 118.2876 -DE/DX = 0.0 ! ! A20 A(5,6,7) 132.9276 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.2797 -DE/DX = 0.0 ! ! A22 A(7,6,10) 110.7923 -DE/DX = 0.0 ! ! A23 A(6,7,8) 104.2014 -DE/DX = 0.0 ! ! A24 A(7,8,9) 113.809 -DE/DX = 0.0 ! ! A25 A(7,8,19) 125.414 -DE/DX = 0.0 ! ! A26 A(9,8,19) 120.7685 -DE/DX = 0.0 ! ! A27 A(1,9,8) 128.1372 -DE/DX = 0.0 ! ! A28 A(1,9,10) 126.0277 -DE/DX = 0.0 ! ! A29 A(8,9,10) 105.8014 -DE/DX = 0.0 ! ! A30 A(6,10,9) 105.3951 -DE/DX = 0.0 ! ! A31 A(6,10,11) 126.3899 -DE/DX = 0.0 ! ! A32 A(9,10,11) 128.2134 -DE/DX = 0.0 ! ! A33 A(10,11,12) 111.5733 -DE/DX = 0.0 ! ! A34 A(11,12,13) 128.7978 -DE/DX = 0.0 ! ! A35 A(11,12,20) 116.1216 -DE/DX = 0.0 ! ! A36 A(13,12,20) 115.0801 -DE/DX = 0.0 ! ! A37 A(5,13,12) 118.6692 -DE/DX = 0.0 ! ! A38 A(4,17,23) 109.9655 -DE/DX = 0.0 ! ! A39 A(4,17,28) 110.7282 -DE/DX = 0.0 ! ! A40 A(4,17,29) 108.0318 -DE/DX = 0.0 ! ! A41 A(23,17,28) 110.6917 -DE/DX = 0.0 ! ! A42 A(23,17,29) 110.2423 -DE/DX = 0.0 ! ! A43 A(28,17,29) 107.1071 -DE/DX = 0.0 ! ! A44 A(17,23,24) 113.2197 -DE/DX = 0.0 ! ! A45 A(17,23,30) 108.731 -DE/DX = 0.0 ! ! A46 A(17,23,31) 109.8467 -DE/DX = 0.0 ! ! A47 A(24,23,30) 108.9501 -DE/DX = 0.0 ! ! A48 A(24,23,31) 109.2255 -DE/DX = 0.0 ! ! A49 A(30,23,31) 106.6521 -DE/DX = 0.0 ! ! A50 A(23,24,25) 113.4087 -DE/DX = 0.0 ! ! A51 A(23,24,32) 110.1001 -DE/DX = 0.0 ! ! A52 A(23,24,33) 108.2806 -DE/DX = 0.0 ! ! A53 A(25,24,32) 110.0651 -DE/DX = 0.0 ! ! A54 A(25,24,33) 107.9128 -DE/DX = 0.0 ! ! A55 A(32,24,33) 106.8202 -DE/DX = 0.0 ! ! A56 A(24,25,26) 125.1264 -DE/DX = 0.0 ! ! A57 A(24,25,34) 115.826 -DE/DX = 0.0 ! ! A58 A(26,25,34) 119.0472 -DE/DX = 0.0 ! ! A59 A(25,26,27) 124.1677 -DE/DX = 0.0 ! ! A60 A(25,26,35) 120.8646 -DE/DX = 0.0 ! ! A61 A(27,26,35) 114.9453 -DE/DX = 0.0 ! ! A62 A(26,27,36) 118.355 -DE/DX = 0.0 ! ! A63 A(26,27,37) 102.3933 -DE/DX = 0.0 ! ! A64 A(26,27,38) 104.4942 -DE/DX = 0.0 ! ! A65 A(36,27,37) 112.8683 -DE/DX = 0.0 ! ! A66 A(36,27,38) 112.1922 -DE/DX = 0.0 ! ! A67 A(37,27,38) 105.2304 -DE/DX = 0.0 ! ! A68 A(27,37,40) 111.981 -DE/DX = 0.0 ! ! A69 A(27,38,39) 110.8913 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 62.8892 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) -177.8451 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) -57.1826 -DE/DX = 0.0 ! ! D4 D(9,1,2,15) -178.7745 -DE/DX = 0.0 ! ! D5 D(9,1,2,16) -59.5088 -DE/DX = 0.0 ! ! D6 D(9,1,2,21) 61.1537 -DE/DX = 0.0 ! ! D7 D(14,1,2,15) -60.9419 -DE/DX = 0.0 ! ! D8 D(14,1,2,16) 58.3238 -DE/DX = 0.0 ! ! D9 D(14,1,2,21) 178.9863 -DE/DX = 0.0 ! ! D10 D(2,1,3,22) -52.8623 -DE/DX = 0.0 ! ! D11 D(9,1,3,22) -174.7453 -DE/DX = 0.0 ! ! D12 D(14,1,3,22) 70.4263 -DE/DX = 0.0 ! ! D13 D(2,1,9,8) -92.5893 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) 84.9945 -DE/DX = 0.0 ! ! D15 D(3,1,9,8) 29.5166 -DE/DX = 0.0 ! ! D16 D(3,1,9,10) -152.8996 -DE/DX = 0.0 ! ! D17 D(14,1,9,8) 147.4448 -DE/DX = 0.0 ! ! D18 D(14,1,9,10) -34.9715 -DE/DX = 0.0 ! ! D19 D(17,4,5,6) 171.8717 -DE/DX = 0.0 ! ! D20 D(17,4,5,13) -8.9498 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 8.7406 -DE/DX = 0.0 ! ! D22 D(18,4,5,13) -172.0809 -DE/DX = 0.0 ! ! D23 D(5,4,17,23) 159.065 -DE/DX = 0.0 ! ! D24 D(5,4,17,28) -78.2901 -DE/DX = 0.0 ! ! D25 D(5,4,17,29) 38.7076 -DE/DX = 0.0 ! ! D26 D(18,4,17,23) -38.2407 -DE/DX = 0.0 ! ! D27 D(18,4,17,28) 84.4042 -DE/DX = 0.0 ! ! D28 D(18,4,17,29) -158.598 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -1.5428 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 178.6834 -DE/DX = 0.0 ! ! D31 D(13,5,6,7) 179.2622 -DE/DX = 0.0 ! ! D32 D(13,5,6,10) -0.5116 -DE/DX = 0.0 ! ! D33 D(4,5,13,12) -178.7098 -DE/DX = 0.0 ! ! D34 D(6,5,13,12) 0.4935 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -179.7941 -DE/DX = 0.0 ! ! D36 D(10,6,7,8) -0.0111 -DE/DX = 0.0 ! ! D37 D(5,6,10,9) 179.9936 -DE/DX = 0.0 ! ! D38 D(5,6,10,11) 0.4222 -DE/DX = 0.0 ! ! D39 D(7,6,10,9) 0.1708 -DE/DX = 0.0 ! ! D40 D(7,6,10,11) -179.4006 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -0.1602 -DE/DX = 0.0 ! ! D42 D(6,7,8,19) -179.1001 -DE/DX = 0.0 ! ! D43 D(7,8,9,1) 178.2398 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 0.2705 -DE/DX = 0.0 ! ! D45 D(19,8,9,1) -2.7657 -DE/DX = 0.0 ! ! D46 D(19,8,9,10) 179.2649 -DE/DX = 0.0 ! ! D47 D(1,9,10,6) -178.2765 -DE/DX = 0.0 ! ! D48 D(1,9,10,11) 1.2844 -DE/DX = 0.0 ! ! D49 D(8,9,10,6) -0.2514 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.3095 -DE/DX = 0.0 ! ! D51 D(6,10,11,12) -0.2701 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) -179.7441 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.2427 -DE/DX = 0.0 ! ! D54 D(10,11,12,20) 179.9713 -DE/DX = 0.0 ! ! D55 D(11,12,13,5) -0.382 -DE/DX = 0.0 ! ! D56 D(20,12,13,5) 179.8871 -DE/DX = 0.0 ! ! D57 D(4,17,23,24) -179.211 -DE/DX = 0.0 ! ! D58 D(4,17,23,30) -57.9726 -DE/DX = 0.0 ! ! D59 D(4,17,23,31) 58.3921 -DE/DX = 0.0 ! ! D60 D(28,17,23,24) 58.1226 -DE/DX = 0.0 ! ! D61 D(28,17,23,30) 179.361 -DE/DX = 0.0 ! ! D62 D(28,17,23,31) -64.2744 -DE/DX = 0.0 ! ! D63 D(29,17,23,24) -60.1993 -DE/DX = 0.0 ! ! D64 D(29,17,23,30) 61.039 -DE/DX = 0.0 ! ! D65 D(29,17,23,31) 177.4037 -DE/DX = 0.0 ! ! D66 D(17,23,24,25) -68.3239 -DE/DX = 0.0 ! ! D67 D(17,23,24,32) 55.4925 -DE/DX = 0.0 ! ! D68 D(17,23,24,33) 171.9417 -DE/DX = 0.0 ! ! D69 D(30,23,24,25) 170.5613 -DE/DX = 0.0 ! ! D70 D(30,23,24,32) -65.6223 -DE/DX = 0.0 ! ! D71 D(30,23,24,33) 50.8269 -DE/DX = 0.0 ! ! D72 D(31,23,24,25) 54.4181 -DE/DX = 0.0 ! ! D73 D(31,23,24,32) 178.2345 -DE/DX = 0.0 ! ! D74 D(31,23,24,33) -65.3163 -DE/DX = 0.0 ! ! D75 D(23,24,25,26) 124.1894 -DE/DX = 0.0 ! ! D76 D(23,24,25,34) -56.0492 -DE/DX = 0.0 ! ! D77 D(32,24,25,26) 0.3539 -DE/DX = 0.0 ! ! D78 D(32,24,25,34) -179.8847 -DE/DX = 0.0 ! ! D79 D(33,24,25,26) -115.8667 -DE/DX = 0.0 ! ! D80 D(33,24,25,34) 63.8947 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) 177.6152 -DE/DX = 0.0 ! ! D82 D(24,25,26,35) -0.5707 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) -2.139 -DE/DX = 0.0 ! ! D84 D(34,25,26,35) 179.675 -DE/DX = 0.0 ! ! D85 D(25,26,27,36) -116.0776 -DE/DX = 0.0 ! ! D86 D(25,26,27,37) 119.1217 -DE/DX = 0.0 ! ! D87 D(25,26,27,38) 9.5725 -DE/DX = 0.0 ! ! D88 D(35,26,27,36) 62.205 -DE/DX = 0.0 ! ! D89 D(35,26,27,37) -62.5956 -DE/DX = 0.0 ! ! D90 D(35,26,27,38) -172.1448 -DE/DX = 0.0 ! ! D91 D(26,27,37,40) 148.5683 -DE/DX = 0.0 ! ! D92 D(36,27,37,40) 20.2212 -DE/DX = 0.0 ! ! D93 D(38,27,37,40) -102.4413 -DE/DX = 0.0 ! ! D94 D(26,27,38,39) -132.8226 -DE/DX = 0.0 ! ! D95 D(36,27,38,39) -3.3842 -DE/DX = 0.0 ! ! D96 D(37,27,38,39) 119.7121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.635514 -4.200718 2.095277 2 6 0 7.761677 -3.426095 2.763368 3 8 0 6.130204 -5.206837 2.919734 4 7 0 2.634791 -0.379425 -0.175824 5 6 0 3.795284 -1.056150 -0.214037 6 6 0 4.170811 -1.921172 0.825623 7 7 0 3.577943 -2.263482 2.024020 8 6 0 4.395954 -3.097729 2.552752 9 7 0 5.507492 -3.346414 1.785429 10 6 0 5.364828 -2.581092 0.666302 11 7 0 6.195745 -2.472270 -0.368739 12 6 0 5.737610 -1.635746 -1.269084 13 7 0 4.610943 -0.931218 -1.254177 14 1 0 6.976720 -4.608804 1.152518 15 1 0 8.603063 -4.083719 2.965670 16 1 0 8.105665 -2.630334 2.114251 17 6 0 2.261119 0.651539 -1.123407 18 1 0 2.138720 -0.429266 0.686444 19 1 0 4.257993 -3.590291 3.490964 20 1 0 6.353548 -1.492069 -2.138666 21 1 0 7.419325 -3.000280 3.699940 22 1 0 6.840004 -5.755474 3.223913 23 6 0 0.746191 0.835575 -1.122747 24 6 0 0.265323 1.901379 -2.118322 25 6 0 0.669953 3.299350 -1.738864 26 6 0 1.355058 4.129129 -2.508851 27 15 0 1.768007 5.799420 -2.058021 28 1 0 2.761736 1.587584 -0.890683 29 1 0 2.599899 0.344801 -2.102113 30 1 0 0.279757 -0.112949 -1.369208 31 1 0 0.406321 1.099874 -0.122546 32 1 0 0.623004 1.668065 -3.116274 33 1 0 -0.821183 1.866473 -2.157207 34 1 0 0.362362 3.627619 -0.759792 35 1 0 1.681830 3.829471 -3.491001 36 8 0 1.210065 6.889078 -2.851008 37 8 0 3.361236 5.774196 -2.074624 38 8 0 1.366111 5.908273 -0.515936 39 1 0 0.866293 6.700305 -0.350841 40 1 0 3.728085 6.615403 -2.325232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521391 0.000000 3 O 1.395472 2.420164 0.000000 4 N 5.980465 6.648759 6.715974 0.000000 5 C 4.825779 5.496713 5.700928 1.343935 0.000000 6 C 3.589305 4.349019 4.361206 2.395671 1.403630 7 N 3.620317 4.404762 3.997459 3.046067 2.552212 8 C 2.538010 3.388255 2.755112 4.235091 3.490554 9 N 1.448542 2.458468 2.266185 4.571865 3.489245 10 C 2.505953 3.294935 3.543769 3.606884 2.358795 11 N 3.041761 3.629328 4.277408 4.134925 2.791333 12 C 4.324840 4.854159 5.518426 3.521511 2.285100 13 N 5.099741 5.682623 6.165275 2.317864 1.327704 14 H 1.082474 2.147043 2.048728 6.205198 4.960883 15 H 2.154651 1.086888 2.716346 7.694871 6.510871 16 H 2.151235 1.083013 3.345088 6.343618 5.145713 17 C 7.282833 7.873389 8.101690 1.449286 2.469173 18 H 6.035712 6.701659 6.613979 0.996031 1.986971 19 H 2.823680 3.582200 2.538642 5.137099 4.512538 20 H 5.034140 5.454651 6.279873 4.349698 3.230934 21 H 2.151826 1.084293 2.671975 6.691950 5.677370 22 H 1.932071 2.547075 0.947281 7.625216 6.570651 23 C 8.390712 9.081892 9.046546 2.437150 3.701533 24 C 9.775957 10.411925 10.502646 3.819652 4.983362 25 C 10.321801 10.760773 11.129785 4.453882 5.573434 26 C 10.884281 11.221518 11.808125 5.235245 6.173167 27 P 11.872037 12.011661 12.843073 6.517063 7.383019 28 H 7.578031 7.967965 8.487050 2.096727 2.918116 29 H 7.386881 8.033462 8.276635 2.058230 2.637507 30 H 8.313131 9.167019 8.863998 2.653556 3.818766 31 H 8.474542 9.105721 9.043944 2.675303 4.017697 32 H 9.887020 10.558471 10.678340 4.109228 5.089960 33 H 10.511743 11.220018 11.141312 4.573149 5.799086 34 H 10.430087 10.812835 11.173833 4.643421 5.832709 35 H 10.964918 11.345700 11.939030 5.441814 6.250958 36 O 13.299805 13.447960 14.276568 7.875125 8.761485 37 O 11.296366 11.287843 12.377152 6.480758 7.092518 38 O 11.695159 11.780811 12.571638 6.423423 7.382087 39 H 12.573771 12.640751 13.423318 7.299370 8.292183 40 H 12.040869 11.958068 13.154665 7.398842 7.957034 6 7 8 9 10 6 C 0.000000 7 N 1.380153 0.000000 8 C 2.101891 1.282445 0.000000 9 N 2.176984 2.225494 1.373370 0.000000 10 C 1.373519 2.266546 2.182733 1.363274 0.000000 11 N 2.414657 3.552713 3.487916 2.424512 1.331757 12 C 2.631373 3.987824 4.306258 3.508474 2.185947 13 N 2.345057 3.686270 4.385510 3.984492 2.641717 14 H 3.899148 4.220395 3.302174 2.037850 2.635568 15 H 5.375990 5.426950 4.340788 3.393987 4.246309 16 H 4.200779 4.543455 3.764664 2.715032 3.100188 17 C 3.750265 4.487501 5.668216 5.914718 4.825554 18 H 2.524787 2.687903 3.962184 4.589787 3.877955 19 H 3.146045 2.091606 1.068594 2.128280 3.197230 20 H 3.706141 5.062313 5.331015 4.421869 3.167236 21 H 4.469789 4.255325 3.235167 2.727685 3.687768 22 H 5.251500 4.926945 3.672526 3.106186 4.335230 23 C 4.808724 5.246438 6.503917 6.972554 6.017152 24 C 6.207378 6.743776 7.992003 8.382060 7.338366 25 C 6.788700 7.318525 8.557083 8.943635 7.899764 26 C 7.460116 8.145773 9.332435 9.569080 8.437234 27 P 8.584662 9.216796 10.359758 10.601988 9.517985 28 H 4.152417 4.898204 6.039873 6.248607 5.155400 29 H 4.021696 4.978422 6.061732 6.098537 4.885674 30 H 4.819466 5.197771 6.421351 6.909142 6.007743 31 H 4.919058 5.096970 6.379206 7.030775 6.225640 32 H 6.403758 7.114166 8.311787 8.545755 7.405952 33 H 6.939995 7.341083 8.604971 9.097840 8.125255 34 H 6.914254 7.265992 8.513114 9.032588 8.099784 35 H 7.609085 8.434144 9.585380 9.693799 8.481920 36 O 9.995206 10.636828 11.793507 12.030367 10.923261 37 O 8.263507 9.024972 10.059538 10.133704 9.018753 38 O 8.424151 8.838617 9.985232 10.396949 9.458157 39 H 9.307727 9.661392 10.811606 11.271245 10.364156 40 H 9.110269 9.888030 10.889706 10.922528 9.808349 11 12 13 14 15 11 N 0.000000 12 C 1.311594 0.000000 13 N 2.381268 1.328894 0.000000 14 H 2.736591 4.029718 4.991365 0.000000 15 H 4.417039 5.668909 6.609265 2.491631 0.000000 16 H 3.136562 4.247805 5.142605 2.472608 1.756316 17 C 5.080254 4.163998 2.836176 7.422125 8.908618 18 H 4.663338 4.269858 3.182743 6.410305 7.767730 19 H 4.461184 5.354211 5.450836 3.727892 4.404434 20 H 2.029368 1.075266 2.033112 4.575399 6.150708 21 H 4.281366 5.420454 6.058985 3.045095 1.764717 22 H 4.909343 6.194712 6.949492 2.371543 2.443324 23 C 6.419346 5.571633 4.251487 8.581235 10.131389 24 C 7.573621 6.571025 5.258779 9.905742 11.453657 25 C 8.106985 7.089217 5.802071 10.520185 11.814253 26 C 8.461134 7.346942 6.146715 11.016360 12.245604 27 P 9.533068 8.465333 7.350506 12.073499 13.024281 28 H 5.342963 4.403279 3.145801 7.767625 9.008676 29 H 4.885752 3.802858 2.528145 7.367998 9.018436 30 H 6.447188 5.667194 4.409305 8.451102 10.189975 31 H 6.807221 6.100886 4.804662 8.796871 10.178079 32 H 7.466375 6.362898 5.111491 9.899060 11.565224 33 H 8.441598 7.488127 6.176611 10.662588 12.266420 34 H 8.449255 7.540270 6.251228 10.735238 11.884988 35 H 8.356786 7.159250 6.020569 10.991025 12.337368 36 O 10.892818 9.781296 8.675994 13.471593 14.453111 37 O 8.885307 7.823253 6.870042 11.458310 12.249890 38 O 9.673702 8.751539 7.606087 12.036261 12.819319 39 H 10.608464 9.698590 8.548600 12.941923 13.680352 40 H 9.617848 8.557750 7.673205 12.191440 12.893032 16 17 18 19 20 16 H 0.000000 17 C 7.443913 0.000000 18 H 6.518264 2.111559 0.000000 19 H 4.197790 6.578225 4.727444 0.000000 20 H 4.738445 4.730093 5.184165 6.362910 0.000000 21 H 1.767012 7.950317 6.601216 3.222702 6.123716 22 H 3.549612 8.995287 7.543826 3.380254 6.868079 23 C 8.755143 1.526066 2.610006 7.294338 6.155686 24 C 9.996102 2.556395 4.099784 8.807039 6.970106 25 C 10.261455 3.149841 4.684226 9.364416 7.444514 26 C 10.612922 3.851498 5.621654 10.198738 7.531255 27 P 11.341716 5.255221 6.816601 11.187401 8.613913 28 H 7.441642 1.086720 2.634988 6.946079 4.893142 29 H 7.546033 1.080151 2.930515 7.036813 4.179152 30 H 8.928412 2.137909 2.789535 7.179104 6.275744 31 H 8.842942 2.154763 2.448253 7.063320 6.793558 32 H 10.090830 2.772772 4.599659 9.193424 6.616744 33 H 10.869923 3.470647 4.702956 9.352867 7.921926 34 H 10.362473 3.548880 4.658901 9.238132 8.000425 35 H 10.696429 4.005038 5.983029 10.508916 7.209199 36 O 12.760184 6.557150 8.181328 12.622506 9.859334 37 O 10.521046 5.325100 6.899347 10.930396 7.858540 38 O 11.191393 5.366872 6.496694 10.707051 9.070437 39 H 12.064246 6.255396 7.316134 11.496063 10.021042 40 H 11.151496 6.258118 7.824553 11.758619 8.524023 21 22 23 24 25 21 H 0.000000 22 H 2.855400 0.000000 23 C 9.083106 9.973461 0.000000 24 C 10.443092 11.418988 1.535689 0.000000 25 C 10.715407 12.028654 2.540787 1.504007 0.000000 26 C 11.231780 12.674959 3.624845 2.510558 1.323171 27 P 11.938435 13.679896 5.153504 4.178089 2.749170 28 H 7.988457 9.353217 2.163745 2.799579 2.832862 29 H 8.251076 9.141028 2.153196 2.805965 3.547675 30 H 9.219890 9.796513 1.085358 2.149162 3.454372 31 H 8.978023 9.979322 1.088930 2.155322 2.742203 32 H 10.697860 11.574022 2.163878 1.085485 2.135545 33 H 11.220402 12.072460 2.142316 1.087762 2.109889 34 H 10.659220 12.077755 2.841579 2.198847 1.077477 35 H 11.457486 12.789370 3.930326 2.758311 2.091628 36 O 13.389146 15.115739 6.312445 5.128987 3.796674 37 O 11.260777 13.157113 5.668731 4.958357 3.671594 38 O 11.566215 13.416145 5.146337 4.453602 2.964231 39 H 12.387591 14.269216 5.916530 5.149257 3.678540 40 H 11.932699 13.910990 6.613930 5.852824 4.548868 26 27 28 29 30 26 C 0.000000 27 P 1.778665 0.000000 28 H 3.325156 4.482158 0.000000 29 H 4.004523 5.517868 1.743063 0.000000 30 H 4.522199 6.135590 3.046477 2.475831 0.000000 31 H 3.971264 5.261748 2.525050 3.049690 1.743883 32 H 2.638503 4.415770 3.087703 2.586052 2.518347 33 H 3.159001 4.709758 3.810403 3.744639 2.398150 34 H 2.072719 2.894470 3.152121 4.193483 3.790787 35 H 1.077587 2.437532 3.599154 3.861967 4.691534 36 O 2.784854 1.458589 5.861433 6.732017 7.217312 37 O 2.630504 1.593515 4.391906 5.482584 6.682186 38 O 2.671551 1.597308 4.555936 5.915269 6.177649 39 H 3.392174 2.130527 5.479420 6.816508 6.913865 40 H 3.441879 2.139891 5.317021 6.375189 7.620739 31 32 33 34 35 31 H 0.000000 32 H 3.054865 0.000000 33 H 2.496854 1.744950 0.000000 34 H 2.607203 3.075841 2.540705 0.000000 35 H 4.519305 2.435818 3.449267 3.039942 0.000000 36 O 6.450224 5.260606 5.462040 3.965968 3.161226 37 O 5.864420 5.044132 5.724487 3.915332 2.934022 38 O 4.919009 5.029247 4.879976 2.503669 3.643090 39 H 5.623924 5.747195 5.429223 3.140475 4.332135 40 H 6.804924 5.894355 6.578480 4.765033 3.647957 36 37 38 39 40 36 O 0.000000 37 O 2.544262 0.000000 38 O 2.537497 2.535351 0.000000 39 H 2.530741 3.170780 0.950994 0.000000 40 H 2.586844 0.951320 3.058186 3.477827 0.000000 Stoichiometry C12H18N5O4P Framework group C1[X(C12H18N5O4P)] Deg. of freedom 114 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 -6.089897 -0.650491 0.149893 2 6 0 -6.166508 -2.018802 0.810564 3 8 0 -7.009904 0.246654 0.694006 4 7 0 -0.399235 1.179137 -0.036636 5 6 0 -1.438783 0.462045 -0.496288 6 6 0 -2.692984 0.508725 0.132184 7 7 0 -3.160583 1.170857 1.249214 8 6 0 -4.391402 0.819988 1.330700 9 7 0 -4.790465 -0.037760 0.335128 10 6 0 -3.688859 -0.243667 -0.441133 11 7 0 -3.575176 -1.012356 -1.522692 12 6 0 -2.360159 -0.975125 -2.015265 13 7 0 -1.303415 -0.300439 -1.574755 14 1 0 -6.231206 -0.748105 -0.918869 15 1 0 -7.142231 -2.465912 0.639143 16 1 0 -5.416340 -2.679031 0.393117 17 6 0 0.958509 1.052666 -0.527519 18 1 0 -0.543178 1.626666 0.841473 19 1 0 -5.082088 1.152446 2.075226 20 1 0 -2.186472 -1.572125 -2.892545 21 1 0 -6.007754 -1.928231 1.879341 22 1 0 -7.876366 -0.135774 0.675721 23 6 0 1.752942 2.311991 -0.193077 24 6 0 3.202433 2.265442 -0.698200 25 6 0 4.053626 1.255256 0.020851 26 6 0 4.731330 0.278871 -0.560672 27 15 0 5.779128 -0.865497 0.308921 28 1 0 1.438864 0.172861 -0.107801 29 1 0 0.915384 0.911145 -1.597490 30 1 0 1.252728 3.167465 -0.635743 31 1 0 1.753508 2.473650 0.883786 32 1 0 3.219222 2.073659 -1.766476 33 1 0 3.647956 3.246262 -0.547445 34 1 0 4.101273 1.359174 1.092246 35 1 0 4.700419 0.144803 -1.629439 36 8 0 7.207591 -0.858317 0.014090 37 8 0 5.089111 -2.267203 -0.004744 38 8 0 5.480397 -0.586959 1.853126 39 1 0 6.289673 -0.511505 2.346856 40 1 0 5.722757 -2.975867 -0.040781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6545189 0.0721305 0.0701802 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -80.08056 -20.60310 -20.59951 -20.59006 -20.50830 Alpha occ. eigenvalues -- -15.62116 -15.58019 -15.55533 -15.55049 -15.54162 Alpha occ. eigenvalues -- -11.34369 -11.32663 -11.30385 -11.30255 -11.30051 Alpha occ. eigenvalues -- -11.26496 -11.25899 -11.24389 -11.23915 -11.23912 Alpha occ. eigenvalues -- -11.23737 -11.23357 -7.60830 -5.50656 -5.50626 Alpha occ. eigenvalues -- -5.50473 -1.43449 -1.41655 -1.38374 -1.36463 Alpha occ. eigenvalues -- -1.30542 -1.29338 -1.25760 -1.19984 -1.16044 Alpha occ. eigenvalues -- -1.11300 -1.05447 -1.03594 -1.02251 -0.95366 Alpha occ. eigenvalues -- -0.90504 -0.88545 -0.87746 -0.85882 -0.82320 Alpha occ. eigenvalues -- -0.79733 -0.78290 -0.74905 -0.73631 -0.73517 Alpha occ. eigenvalues -- -0.70926 -0.67922 -0.67445 -0.67228 -0.66826 Alpha occ. eigenvalues -- -0.66539 -0.64757 -0.62922 -0.62879 -0.62419 Alpha occ. eigenvalues -- -0.61241 -0.60364 -0.58968 -0.58556 -0.57281 Alpha occ. eigenvalues -- -0.56419 -0.55387 -0.54772 -0.54561 -0.53571 Alpha occ. eigenvalues -- -0.52988 -0.52422 -0.52052 -0.49880 -0.49623 Alpha occ. eigenvalues -- -0.48459 -0.47400 -0.46428 -0.45395 -0.44850 Alpha occ. eigenvalues -- -0.43526 -0.39948 -0.39680 -0.38302 -0.35906 Alpha occ. eigenvalues -- -0.29822 Alpha virt. eigenvalues -- 0.13423 0.14021 0.16713 0.20249 0.20314 Alpha virt. eigenvalues -- 0.21899 0.23360 0.23654 0.24156 0.26196 Alpha virt. eigenvalues -- 0.26973 0.28230 0.28687 0.29094 0.29710 Alpha virt. eigenvalues -- 0.29921 0.30524 0.30906 0.31311 0.31774 Alpha virt. eigenvalues -- 0.32090 0.32746 0.33587 0.35074 0.35695 Alpha virt. eigenvalues -- 0.36159 0.37842 0.38599 0.39669 0.39901 Alpha virt. eigenvalues -- 0.40920 0.41891 0.43138 0.43912 0.44798 Alpha virt. eigenvalues -- 0.45768 0.47174 0.50102 0.50184 0.51411 Alpha virt. eigenvalues -- 0.51857 0.53855 0.55646 0.56552 0.59136 Alpha virt. eigenvalues -- 0.60366 0.60430 0.65503 0.66163 0.66898 Alpha virt. eigenvalues -- 0.69802 0.70393 0.72187 0.72941 0.73620 Alpha virt. eigenvalues -- 0.74915 0.76305 0.77490 0.77742 0.79084 Alpha virt. eigenvalues -- 0.79781 0.81966 0.82977 0.84039 0.84496 Alpha virt. eigenvalues -- 0.84620 0.86027 0.86344 0.86745 0.87305 Alpha virt. eigenvalues -- 0.88568 0.89603 0.91942 0.93120 0.93590 Alpha virt. eigenvalues -- 0.95719 0.97501 0.98716 0.99362 0.99672 Alpha virt. eigenvalues -- 1.01096 1.02005 1.02467 1.03236 1.04468 Alpha virt. eigenvalues -- 1.05211 1.05549 1.06402 1.07106 1.07554 Alpha virt. eigenvalues -- 1.08179 1.08448 1.10233 1.10591 1.11476 Alpha virt. eigenvalues -- 1.12069 1.12866 1.13587 1.14175 1.14502 Alpha virt. eigenvalues -- 1.15089 1.15541 1.16187 1.16805 1.16988 Alpha virt. eigenvalues -- 1.18303 1.18554 1.18768 1.20199 1.20466 Alpha virt. eigenvalues -- 1.21957 1.22257 1.22926 1.23418 1.24329 Alpha virt. eigenvalues -- 1.24894 1.25497 1.26611 1.26656 1.27861 Alpha virt. eigenvalues -- 1.28465 1.29338 1.29450 1.30780 1.31197 Alpha virt. eigenvalues -- 1.32020 1.34702 1.36716 1.37871 1.39001 Alpha virt. eigenvalues -- 1.41773 1.43829 1.46884 1.47291 1.48130 Alpha virt. eigenvalues -- 1.50188 1.51380 1.52909 1.53654 1.54833 Alpha virt. eigenvalues -- 1.57051 1.57869 1.58716 1.59848 1.60377 Alpha virt. eigenvalues -- 1.61548 1.62297 1.63682 1.65239 1.66237 Alpha virt. eigenvalues -- 1.66648 1.67952 1.73269 1.74494 1.75517 Alpha virt. eigenvalues -- 1.76209 1.78799 1.79687 1.79800 1.80542 Alpha virt. eigenvalues -- 1.81735 1.83617 1.85996 1.88921 1.90090 Alpha virt. eigenvalues -- 1.94123 1.95201 1.97162 1.98940 2.01321 Alpha virt. eigenvalues -- 2.02024 2.02958 2.04531 2.04824 2.05660 Alpha virt. eigenvalues -- 2.05883 2.06639 2.09108 2.10950 2.12101 Alpha virt. eigenvalues -- 2.12896 2.13517 2.13858 2.17317 2.17513 Alpha virt. eigenvalues -- 2.18851 2.20294 2.22833 2.23515 2.25079 Alpha virt. eigenvalues -- 2.26350 2.27115 2.28976 2.29689 2.31105 Alpha virt. eigenvalues -- 2.31833 2.33632 2.35367 2.36931 2.39303 Alpha virt. eigenvalues -- 2.40662 2.41502 2.43513 2.46166 2.47091 Alpha virt. eigenvalues -- 2.48060 2.50604 2.51568 2.52476 2.53321 Alpha virt. eigenvalues -- 2.53895 2.55760 2.56575 2.57700 2.60564 Alpha virt. eigenvalues -- 2.60995 2.62033 2.62102 2.63342 2.67187 Alpha virt. eigenvalues -- 2.68307 2.70250 2.71001 2.73295 2.73683 Alpha virt. eigenvalues -- 2.75769 2.76038 2.77436 2.80042 2.80790 Alpha virt. eigenvalues -- 2.82648 2.84158 2.85875 2.87126 2.88311 Alpha virt. eigenvalues -- 2.89726 2.93141 2.93959 2.94980 2.98248 Alpha virt. eigenvalues -- 2.98962 3.01508 3.03687 3.04642 3.06554 Alpha virt. eigenvalues -- 3.09013 3.11766 3.13206 3.15289 3.16469 Alpha virt. eigenvalues -- 3.18927 3.22285 3.22606 3.23127 3.25229 Alpha virt. eigenvalues -- 3.32585 3.38299 3.41150 3.46860 3.65520 Alpha virt. eigenvalues -- 3.72696 3.87773 3.89457 4.11020 4.23585 Alpha virt. eigenvalues -- 4.23643 4.27110 4.44101 4.47791 4.55112 Alpha virt. eigenvalues -- 4.57777 4.59498 4.61917 4.64880 4.67820 Alpha virt. eigenvalues -- 4.75015 4.75720 4.78182 4.84678 4.85722 Alpha virt. eigenvalues -- 4.93281 4.95143 4.98364 5.15746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.530443 0.376371 0.239869 0.000001 -0.000056 0.005294 2 C 0.376371 5.195538 -0.058469 -0.000000 0.000006 -0.000153 3 O 0.239869 -0.058469 8.386743 -0.000000 -0.000000 -0.000162 4 N 0.000001 -0.000000 -0.000000 7.312361 0.328553 -0.097433 5 C -0.000056 0.000006 -0.000000 0.328553 4.180278 0.491766 6 C 0.005294 -0.000153 -0.000162 -0.097433 0.491766 4.982049 7 N 0.003118 -0.000059 0.000104 -0.000490 -0.038670 0.384132 8 C -0.019193 -0.001477 0.000524 0.000086 0.002021 -0.131293 9 N 0.185664 -0.073507 -0.059917 -0.000079 0.003730 -0.095191 10 C -0.026410 -0.000761 0.000846 0.003184 -0.046359 0.553093 11 N -0.000182 -0.000995 0.000034 -0.000272 -0.021910 -0.063133 12 C -0.000015 -0.000023 0.000000 0.002565 -0.060509 -0.023791 13 N 0.000017 -0.000001 0.000000 -0.087702 0.502093 -0.062116 14 H 0.435525 -0.060797 -0.035429 0.000000 0.000004 0.000050 15 H -0.037469 0.381621 0.000096 0.000000 -0.000000 0.000002 16 H -0.028067 0.377489 0.003087 0.000000 0.000001 0.000142 17 C -0.000000 0.000000 0.000000 0.205434 -0.030955 0.003709 18 H -0.000000 0.000000 -0.000000 0.330674 -0.027311 -0.004975 19 H 0.000185 0.000002 0.003500 -0.000001 -0.000015 0.004652 20 H -0.000006 0.000002 -0.000000 -0.000036 0.004115 -0.000813 21 H -0.029229 0.377892 0.001231 0.000000 -0.000000 -0.000064 22 H -0.024987 -0.000844 0.267125 0.000000 -0.000000 0.000011 23 C 0.000000 -0.000000 -0.000000 -0.053993 0.002883 -0.000031 24 C -0.000000 0.000000 0.000000 0.003330 -0.000033 0.000001 25 C 0.000000 -0.000000 -0.000000 0.000033 -0.000004 0.000000 26 C 0.000000 -0.000000 0.000000 0.000011 -0.000000 0.000000 27 P 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.050714 -0.001235 0.000034 29 H 0.000000 -0.000000 0.000000 -0.040710 -0.001310 0.000355 30 H -0.000000 0.000000 -0.000000 0.001740 -0.000181 -0.000014 31 H 0.000000 -0.000000 0.000000 -0.002660 -0.000071 -0.000019 32 H 0.000000 -0.000000 0.000000 -0.000030 -0.000003 -0.000000 33 H 0.000000 -0.000000 -0.000000 -0.000069 0.000001 0.000000 34 H -0.000000 0.000000 -0.000000 -0.000005 0.000000 -0.000000 35 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.003118 -0.019193 0.185664 -0.026410 -0.000182 -0.000015 2 C -0.000059 -0.001477 -0.073507 -0.000761 -0.000995 -0.000023 3 O 0.000104 0.000524 -0.059917 0.000846 0.000034 0.000000 4 N -0.000490 0.000086 -0.000079 0.003184 -0.000272 0.002565 5 C -0.038670 0.002021 0.003730 -0.046359 -0.021910 -0.060509 6 C 0.384132 -0.131293 -0.095191 0.553093 -0.063133 -0.023791 7 N 6.849012 0.587093 -0.078469 -0.102214 0.005944 0.000121 8 C 0.587093 4.570162 0.348482 -0.083574 0.001960 -0.000023 9 N -0.078469 0.348482 7.366679 0.319303 -0.062092 0.001762 10 C -0.102214 -0.083574 0.319303 4.389044 0.412599 -0.076313 11 N 0.005944 0.001960 -0.062092 0.412599 7.000588 0.499117 12 C 0.000121 -0.000023 0.001762 -0.076313 0.499117 4.483158 13 N 0.003418 -0.000442 0.000596 -0.030813 -0.074339 0.469497 14 H -0.000128 0.002392 -0.056182 -0.000998 0.003048 -0.000022 15 H 0.000001 -0.000037 0.005161 0.000038 0.000016 0.000001 16 H -0.000018 0.000060 -0.001845 0.000605 0.002013 0.000030 17 C -0.000048 0.000004 0.000001 -0.000049 0.000013 0.000061 18 H 0.006752 -0.000003 0.000017 0.000327 -0.000017 -0.000138 19 H -0.032184 0.405112 -0.043722 0.002592 -0.000032 0.000005 20 H 0.000009 0.000003 -0.000050 0.005584 -0.059656 0.427242 21 H -0.000033 0.001503 -0.002906 0.000060 -0.000024 -0.000000 22 H 0.000001 -0.000045 0.005969 -0.000042 0.000005 0.000000 23 C -0.000004 -0.000000 -0.000000 0.000001 0.000000 0.000005 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 26 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 27 P -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000003 -0.000000 -0.000000 0.000008 -0.000001 -0.000039 29 H -0.000005 0.000000 0.000000 -0.000005 0.000010 -0.000037 30 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 39 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000017 0.435525 -0.037469 -0.028067 -0.000000 -0.000000 2 C -0.000001 -0.060797 0.381621 0.377489 0.000000 0.000000 3 O 0.000000 -0.035429 0.000096 0.003087 0.000000 -0.000000 4 N -0.087702 0.000000 0.000000 0.000000 0.205434 0.330674 5 C 0.502093 0.000004 -0.000000 0.000001 -0.030955 -0.027311 6 C -0.062116 0.000050 0.000002 0.000142 0.003709 -0.004975 7 N 0.003418 -0.000128 0.000001 -0.000018 -0.000048 0.006752 8 C -0.000442 0.002392 -0.000037 0.000060 0.000004 -0.000003 9 N 0.000596 -0.056182 0.005161 -0.001845 0.000001 0.000017 10 C -0.030813 -0.000998 0.000038 0.000605 -0.000049 0.000327 11 N -0.074339 0.003048 0.000016 0.002013 0.000013 -0.000017 12 C 0.469497 -0.000022 0.000001 0.000030 0.000061 -0.000138 13 N 7.012471 0.000005 0.000000 0.000002 -0.005269 0.002436 14 H 0.000005 0.508236 -0.001344 0.000586 0.000000 0.000000 15 H 0.000000 -0.001344 0.538879 -0.022085 -0.000000 -0.000000 16 H 0.000002 0.000586 -0.022085 0.486493 -0.000000 0.000000 17 C -0.005269 0.000000 -0.000000 -0.000000 4.886877 -0.021289 18 H 0.002436 0.000000 -0.000000 0.000000 -0.021289 0.307709 19 H 0.000001 0.000015 0.000003 -0.000012 -0.000000 -0.000004 20 H -0.059469 -0.000004 0.000000 -0.000004 -0.000010 0.000004 21 H 0.000000 0.004208 -0.025297 -0.020638 0.000000 0.000000 22 H 0.000000 -0.001595 0.001777 0.000060 -0.000000 0.000000 23 C 0.000321 0.000000 0.000000 -0.000000 0.345416 -0.004255 24 C 0.000003 -0.000000 -0.000000 -0.000000 -0.053923 -0.000049 25 C 0.000000 -0.000000 -0.000000 0.000000 -0.002392 0.000007 26 C -0.000000 0.000000 0.000000 0.000000 -0.000060 0.000001 27 P 0.000000 0.000000 -0.000000 -0.000000 0.000093 0.000000 28 H 0.001414 -0.000000 -0.000000 -0.000000 0.411355 0.000626 29 H 0.004014 -0.000000 0.000000 0.000000 0.411090 0.002718 30 H -0.000007 -0.000000 -0.000000 -0.000000 -0.039338 0.000357 31 H -0.000013 0.000000 0.000000 0.000000 -0.039757 0.002964 32 H -0.000005 0.000000 0.000000 0.000000 -0.003079 0.000005 33 H 0.000000 0.000000 0.000000 0.000000 0.004372 -0.000001 34 H -0.000000 0.000000 -0.000000 -0.000000 0.000167 -0.000001 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000005 -0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 38 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000185 -0.000006 -0.029229 -0.024987 0.000000 -0.000000 2 C 0.000002 0.000002 0.377892 -0.000844 -0.000000 0.000000 3 O 0.003500 -0.000000 0.001231 0.267125 -0.000000 0.000000 4 N -0.000001 -0.000036 0.000000 0.000000 -0.053993 0.003330 5 C -0.000015 0.004115 -0.000000 -0.000000 0.002883 -0.000033 6 C 0.004652 -0.000813 -0.000064 0.000011 -0.000031 0.000001 7 N -0.032184 0.000009 -0.000033 0.000001 -0.000004 -0.000000 8 C 0.405112 0.000003 0.001503 -0.000045 -0.000000 0.000000 9 N -0.043722 -0.000050 -0.002906 0.005969 -0.000000 0.000000 10 C 0.002592 0.005584 0.000060 -0.000042 0.000001 -0.000000 11 N -0.000032 -0.059656 -0.000024 0.000005 0.000000 0.000000 12 C 0.000005 0.427242 -0.000000 0.000000 0.000005 -0.000000 13 N 0.000001 -0.059469 0.000000 0.000000 0.000321 0.000003 14 H 0.000015 -0.000004 0.004208 -0.001595 0.000000 -0.000000 15 H 0.000003 0.000000 -0.025297 0.001777 0.000000 -0.000000 16 H -0.000012 -0.000004 -0.020638 0.000060 -0.000000 -0.000000 17 C -0.000000 -0.000010 0.000000 -0.000000 0.345416 -0.053923 18 H -0.000004 0.000004 0.000000 0.000000 -0.004255 -0.000049 19 H 0.416190 -0.000000 0.000106 -0.000080 0.000000 -0.000000 20 H -0.000000 0.477562 0.000000 0.000000 -0.000000 0.000000 21 H 0.000106 0.000000 0.513239 -0.000221 0.000000 -0.000000 22 H -0.000080 0.000000 -0.000221 0.298037 0.000000 -0.000000 23 C 0.000000 -0.000000 0.000000 0.000000 5.151129 0.335815 24 C -0.000000 0.000000 -0.000000 -0.000000 0.335815 5.104472 25 C 0.000000 -0.000000 0.000000 0.000000 -0.057128 0.332796 26 C 0.000000 0.000000 0.000000 -0.000000 -0.000861 -0.047526 27 P 0.000000 0.000000 -0.000000 0.000000 -0.000249 -0.000077 28 H 0.000000 0.000000 -0.000000 0.000000 -0.046728 -0.001200 29 H -0.000000 -0.000011 0.000000 -0.000000 -0.036703 -0.002074 30 H 0.000000 -0.000000 -0.000000 0.000000 0.398862 -0.034622 31 H -0.000000 0.000000 0.000000 -0.000000 0.392227 -0.039567 32 H -0.000000 0.000000 0.000000 -0.000000 -0.037414 0.403528 33 H 0.000000 -0.000000 0.000000 0.000000 -0.043195 0.404160 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000840 -0.036904 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000156 -0.005308 36 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000024 37 O -0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000019 38 O -0.000000 -0.000000 0.000000 0.000000 0.000002 0.000176 39 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 N 0.000033 0.000011 -0.000002 -0.050714 -0.040710 0.001740 5 C -0.000004 -0.000000 -0.000000 -0.001235 -0.001310 -0.000181 6 C 0.000000 0.000000 0.000000 0.000034 0.000355 -0.000014 7 N -0.000000 -0.000000 -0.000000 -0.000003 -0.000005 -0.000001 8 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 9 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 0.000008 -0.000005 -0.000000 11 N 0.000000 0.000000 -0.000000 -0.000001 0.000010 0.000000 12 C 0.000000 0.000000 0.000000 -0.000039 -0.000037 -0.000000 13 N 0.000000 -0.000000 0.000000 0.001414 0.004014 -0.000007 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.002392 -0.000060 0.000093 0.411355 0.411090 -0.039338 18 H 0.000007 0.000001 0.000000 0.000626 0.002718 0.000357 19 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 C -0.057128 -0.000861 -0.000249 -0.046728 -0.036703 0.398862 24 C 0.332796 -0.047526 -0.000077 -0.001200 -0.002074 -0.034622 25 C 4.927019 0.646579 -0.011675 0.004573 0.000036 0.004496 26 C 0.646579 5.307388 0.361144 0.000653 0.000210 -0.000074 27 P -0.011675 0.361144 11.966883 0.000269 -0.000003 0.000004 28 H 0.004573 0.000653 0.000269 0.531044 -0.032617 0.004251 29 H 0.000036 0.000210 -0.000003 -0.032617 0.484281 -0.003733 30 H 0.004496 -0.000074 0.000004 0.004251 -0.003733 0.516834 31 H -0.003492 0.000363 -0.000004 -0.003080 0.003919 -0.030167 32 H -0.048981 0.002035 0.000014 0.000147 0.002357 -0.002182 33 H -0.040880 -0.000740 0.000015 -0.000062 -0.000025 -0.004087 34 H 0.387736 -0.036834 -0.004412 -0.000004 0.000011 -0.000090 35 H -0.026317 0.375213 -0.019943 -0.000013 0.000011 -0.000005 36 O -0.001157 -0.037122 0.635334 0.000000 0.000000 -0.000000 37 O -0.000326 -0.050936 0.328886 -0.000003 -0.000000 -0.000000 38 O 0.003896 -0.053212 0.317325 -0.000006 0.000000 0.000000 39 H -0.000251 0.001875 -0.003767 0.000000 0.000000 0.000000 40 H -0.000004 0.002126 -0.002832 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 N -0.002660 -0.000030 -0.000069 -0.000005 0.000000 0.000000 5 C -0.000071 -0.000003 0.000001 0.000000 0.000000 0.000000 6 C -0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 N -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 N -0.000013 -0.000005 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 C -0.039757 -0.003079 0.004372 0.000167 0.000005 0.000000 18 H 0.002964 0.000005 -0.000001 -0.000001 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C 0.392227 -0.037414 -0.043195 -0.000840 0.000156 -0.000000 24 C -0.039567 0.403528 0.404160 -0.036904 -0.005308 -0.000024 25 C -0.003492 -0.048981 -0.040880 0.387736 -0.026317 -0.001157 26 C 0.000363 0.002035 -0.000740 -0.036834 0.375213 -0.037122 27 P -0.000004 0.000014 0.000015 -0.004412 -0.019943 0.635334 28 H -0.003080 0.000147 -0.000062 -0.000004 -0.000013 0.000000 29 H 0.003919 0.002357 -0.000025 0.000011 0.000011 0.000000 30 H -0.030167 -0.002182 -0.004087 -0.000090 -0.000005 -0.000000 31 H 0.555128 0.004079 -0.001657 0.002129 0.000008 0.000000 32 H 0.004079 0.513223 -0.023961 0.002798 0.002886 -0.000000 33 H -0.001657 -0.023961 0.514735 -0.000410 0.000117 0.000001 34 H 0.002129 0.002798 -0.000410 0.455452 0.003151 -0.000005 35 H 0.000008 0.002886 0.000117 0.003151 0.444746 -0.000180 36 O 0.000000 -0.000000 0.000001 -0.000005 -0.000180 8.190771 37 O 0.000000 -0.000001 -0.000000 0.000030 0.001020 -0.035728 38 O -0.000002 -0.000001 0.000001 0.004700 0.000494 -0.035790 39 H 0.000000 0.000000 0.000000 -0.000144 -0.000022 0.001615 40 H -0.000000 -0.000000 0.000000 -0.000002 -0.000071 0.000806 37 38 39 40 1 C -0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 3 O 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 0.000000 0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 10 C 0.000000 -0.000000 -0.000000 -0.000000 11 N -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 13 N 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000000 17 C -0.000001 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000002 0.000002 -0.000000 -0.000000 24 C -0.000019 0.000176 -0.000002 0.000001 25 C -0.000326 0.003896 -0.000251 -0.000004 26 C -0.050936 -0.053212 0.001875 0.002126 27 P 0.328886 0.317325 -0.003767 -0.002832 28 H -0.000003 -0.000006 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000002 0.000000 -0.000000 32 H -0.000001 -0.000001 0.000000 -0.000000 33 H -0.000000 0.000001 0.000000 0.000000 34 H 0.000030 0.004700 -0.000144 -0.000002 35 H 0.001020 0.000494 -0.000022 -0.000071 36 O -0.035728 -0.035790 0.001615 0.000806 37 O 8.315649 -0.032572 0.000018 0.260780 38 O -0.032572 8.336463 0.261449 -0.000240 39 H 0.000018 0.261449 0.246622 -0.000053 40 H 0.260780 -0.000240 -0.000053 0.249478 Mulliken charges: 1 1 C 0.389127 2 C -0.511834 3 O -0.749182 4 N -0.853776 5 C 0.713171 6 C 0.053900 7 N -0.587379 8 C 0.316683 9 N -0.763401 10 C 0.680254 11 N -0.642694 12 C 0.277344 13 N -0.676110 14 H 0.202431 15 H 0.158636 16 H 0.202102 17 C -0.072425 18 H 0.403445 19 H 0.243688 20 H 0.205539 21 H 0.180172 22 H 0.454829 23 C -0.345418 24 C -0.362953 25 C -0.114566 26 C -0.470232 27 P 1.432997 28 H 0.181332 29 H 0.208218 30 H 0.187956 31 H 0.159675 32 H 0.184587 33 H 0.191686 34 H 0.223478 35 H 0.224051 36 O -0.718520 37 O -0.786799 38 O -0.802682 39 H 0.492659 40 H 0.490011 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.591558 2 C 0.029076 3 O -0.294353 4 N -0.450331 5 C 0.713171 6 C 0.053900 7 N -0.587379 8 C 0.560371 9 N -0.763401 10 C 0.680254 11 N -0.642694 12 C 0.482883 13 N -0.676110 17 C 0.317125 23 C 0.002213 24 C 0.013320 25 C 0.108912 26 C -0.246181 27 P 1.432997 36 O -0.718520 37 O -0.296788 38 O -0.310023 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147131903 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 46.38 SMaxX= 28.50 Shift= 14.884174 5.623573 5.466118 Box 1 Number 0 centers from 1 to 125: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 4.64D+01 RnKept= 2.46D+01 NSMCal= 7875 NSMKep= 5034 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= 50. PRISM was handed 2146658507 working-precision words and 5034 shell-pairs IPart= 0 NShTot= 5034 NBatch= 66 AvBLen= 76.3 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 51. Electronic moments (au): -172.00000000 -1.58034630 -0.16438848 0.81242311 -12722.22760513 -1076.90247592 -676.69248821 9.78531563 2.73749175 -1.60496931 -5899.39918223 -347.71675588 221.31486513 -1789.45521953 12071.41159275 -8040.51739424 813.39309957 276.40392277 83.31247342 1356.66542596 -1526656.44986266 -18582.69213766 -8232.01798093 35549.44766429 19532.22186972 -6509.17431785 1558.00068263 -4632.12728555 -1030.52482267 -71575.58072864 -41556.28707184 -3363.52195746 7784.41552372 3495.13356263 -1343.64756104 Electronic spatial extent (au): = 14475.8226 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 172.00000000 -0.00000000 0.00000000 0.00000000 12629.51644756 981.43948196 578.14709627 -0.00000000 0.00000000 -0.00000000 5087.77204050 294.50063460 -193.81536327 1883.67091489 -12208.79015594 8208.43874130 -741.20959049 -285.46157099 -78.68663287 -1345.24396841 1484515.42458059 15153.67664947 6072.28983870 -34467.26010417 -18443.07045803 5905.01922690 -1570.17248435 4839.33320130 1051.47797436 64513.91476352 34684.00458602 2368.70968360 -8016.16369412 -3474.84059756 1232.08629712 Total moments (au): -0.00000000 -1.58034630 -0.16438848 0.81242311 -92.71115757 -95.46299396 -98.54539194 9.78531563 2.73749175 -1.60496931 -811.62714173 -53.21612128 27.49950186 94.21569536 -137.37856318 167.92134706 72.18350908 -9.05764822 4.62584055 11.42145755 -42141.02528207 -3429.01548819 -2159.72814223 1082.18756012 1089.15141169 -604.15509095 -12.17180171 207.20591575 20.95315169 -7061.66596511 -6872.28248582 -994.81227386 -231.74817040 20.29296507 -111.56126392 Traceless Quadrup. (au): 2.86202358 0.11018720 -2.97221078 9.78531563 2.73749175 -1.60496931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0168 Y= -0.4178 Z= 2.0650 Tot= 4.5358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.6997 YY= -128.4010 ZZ= -132.5469 XY= 13.1616 XZ= 3.6820 YZ= -2.1587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8495 YY= 0.1482 ZZ= -3.9977 XY= 13.1616 XZ= 3.6820 YZ= -2.1587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -577.6849 YYY= -37.8772 ZZZ= 19.5731 XYY= 67.0591 XXY= -97.7808 XXZ= 119.5199 XZZ= 51.3774 YZZ= -6.4469 YYZ= 3.2925 XYZ= 8.1294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15872.3309 YYYY= -1291.5317 ZZZZ= -813.4572 XXXY= 407.6037 XXXZ= 410.2266 YYYX= -227.5538 YYYZ= -4.5845 ZZZX= 78.0437 ZZZY= 7.8920 XXYY= -2659.7620 XXZZ= -2588.4311 YYZZ= -374.6940 XXYZ= -87.2875 YYXZ= 7.6433 ZZXY= -42.0193 N-N= 1.870026176852D+03 E-N=-6.981804862454D+03 KE= 1.375498713184D+03 Entering OneElI... OneElI was handed 2147199128 working-precision words. Calculate electrostatic properties NBasis = 370 MinDer = 0 MaxDer = 0 NGrid = 40 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 38.65 SMaxX= 28.50 Shift= 14.884174 5.623573 5.466118 Box 1 Number 0 centers from 1 to 125: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.86D+01 RnKept= 2.00D+01 NSMCal= 7875 NSMKep= 4322 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= 144. PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs PRISM was handed 178776235 working-precision words and 4322 shell-pairs IPart= 11 NShTot= 13440 NBatch= 336 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 8 NShTot= 14000 NBatch= 350 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 2 NShTot= 14960 NBatch= 374 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 10 NShTot= 13560 NBatch= 339 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 6 NShTot= 14360 NBatch= 359 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 0 NShTot= 15560 NBatch= 389 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 13720 NBatch= 343 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 1 NShTot= 15160 NBatch= 379 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 7 NShTot= 14320 NBatch= 358 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 5 NShTot= 14440 NBatch= 361 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 3 NShTot= 14760 NBatch= 369 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 4 NShTot= 14600 NBatch= 365 AvBLen= 40.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1729. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.307984 0.027750 0.280234 2 Atom 0.005234 -0.013924 0.008690 3 Atom -1.598122 0.186645 1.411477 4 Atom -0.498997 0.519276 -0.020278 5 Atom 0.195082 -0.225393 0.030312 6 Atom 0.075570 -0.019555 -0.056015 7 Atom -0.060773 0.049228 0.011545 8 Atom 0.224749 -0.176302 -0.048446 9 Atom -0.297319 0.299819 -0.002500 10 Atom 0.061575 -0.062184 0.000609 11 Atom 0.286559 -0.021887 -0.264672 12 Atom 0.121775 -0.172039 0.050264 13 Atom 0.583739 -0.408620 -0.175120 14 Atom 0.130090 0.150446 -0.280536 15 Atom -0.222399 0.074131 0.148268 16 Atom -0.066618 -0.022826 0.089444 17 Atom -0.249053 0.112853 0.136200 18 Atom 0.165423 0.110577 -0.276000 19 Atom -0.041576 0.118522 -0.076946 20 Atom 0.142556 0.015092 -0.157647 21 Atom 0.150943 0.148782 -0.299725 22 Atom -0.399312 0.116087 0.283225 23 Atom -0.026510 0.012923 0.013586 24 Atom -0.019332 0.006307 0.013025 25 Atom -0.200593 -0.011898 0.212491 26 Atom -0.084120 0.010201 0.073919 27 Atom 0.752927 -0.289661 -0.463266 28 Atom 0.054409 -0.142000 0.087591 29 Atom 0.144082 0.157248 -0.301330 30 Atom 0.054302 -0.133942 0.079640 31 Atom 0.146134 0.147090 -0.293224 32 Atom 0.151914 0.141193 -0.293107 33 Atom 0.074700 -0.221634 0.146934 34 Atom 0.157278 0.151986 -0.309263 35 Atom 0.165217 0.151261 -0.316478 36 Atom -0.735924 0.393714 0.342211 37 Atom 0.096069 -1.306159 1.210090 38 Atom -0.266757 1.214262 -0.947505 39 Atom -0.298869 0.270242 0.028628 40 Atom -0.090770 -0.183017 0.273787 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.046225 0.074371 -0.155506 2 Atom -0.022491 -0.006577 0.038227 3 Atom 0.184551 0.660574 -0.828735 4 Atom -0.280365 0.158338 -0.673771 5 Atom 0.088427 -0.168612 0.325331 6 Atom 0.047638 0.016811 -0.018758 7 Atom 0.428698 0.403197 0.475952 8 Atom 0.018296 -0.195552 0.105424 9 Atom -0.267055 0.176053 -0.486149 10 Atom 0.165562 0.067937 0.253024 11 Atom 0.504838 0.397379 0.177126 12 Atom 0.105210 -0.118649 0.342069 13 Atom -0.120438 -0.547399 -0.073306 14 Atom -0.008869 -0.063235 -0.041935 15 Atom -0.168430 -0.069671 -0.024866 16 Atom 0.197473 0.127147 -0.106662 17 Atom 0.010504 0.143888 -0.018506 18 Atom 0.017619 0.078715 -0.277448 19 Atom 0.092250 0.222925 -0.115328 20 Atom 0.039835 0.064087 -0.220541 21 Atom -0.008658 -0.068343 -0.038817 22 Atom -0.281658 -0.003343 -0.029241 23 Atom -0.009753 0.028049 -0.020672 24 Atom 0.024019 -0.015720 0.040865 25 Atom -0.350607 0.023382 0.072369 26 Atom -0.146966 -0.020176 0.065682 27 Atom -0.350854 0.057729 -0.235751 28 Atom 0.159491 -0.074437 0.146108 29 Atom -0.001621 -0.007634 -0.056135 30 Atom 0.165244 -0.086263 0.151049 31 Atom -0.004810 0.000914 -0.066572 32 Atom 0.006570 0.005752 -0.081412 33 Atom -0.166988 -0.029108 -0.056813 34 Atom 0.004573 -0.018628 -0.051062 35 Atom 0.013438 -0.016521 -0.059737 36 Atom 0.020141 0.201243 0.002333 37 Atom 0.476592 -0.119104 -0.377709 38 Atom -0.081814 -0.761216 -0.375879 39 Atom -0.049205 -0.330477 -0.040266 40 Atom 0.368853 0.010754 -0.029903 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5726 2.750 0.981 0.917 0.9466 0.3059 0.1018 4 N(14) Bbb -0.4696 2.255 0.805 0.752 -0.2496 0.4959 0.8317 Bcc 1.0421 -5.005 -1.786 -1.669 -0.2039 0.8127 -0.5458 Baa -0.4476 2.150 0.767 0.717 -0.2542 0.7744 -0.5794 7 N(14) Bbb -0.4287 2.059 0.735 0.687 0.8078 -0.1594 -0.5675 Bcc 0.8763 -4.209 -1.502 -1.404 0.5318 0.6123 0.5850 Baa -0.4006 1.924 0.686 0.642 0.8903 0.4344 0.1367 9 N(14) Bbb -0.3542 1.701 0.607 0.567 -0.3506 0.4623 0.8145 Bcc 0.7548 -3.625 -1.293 -1.209 -0.2906 0.7731 -0.5638 Baa -0.5025 2.413 0.861 0.805 -0.5915 0.3543 0.7243 11 N(14) Bbb -0.3241 1.557 0.555 0.519 -0.2555 0.7696 -0.5851 Bcc 0.8267 -3.970 -1.417 -1.324 0.7648 0.5311 0.3647 Baa -0.5603 2.691 0.960 0.898 0.3876 0.6320 0.6711 13 N(14) Bbb -0.3142 1.509 0.538 0.503 -0.2515 0.7729 -0.5826 Bcc 0.8745 -4.200 -1.499 -1.401 0.8868 -0.0570 -0.4585 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 20:03:12 2024, MaxMem= 2147483648 cpu: 3.2 elap: 0.3 FitSet: NAtFit= 40 NAtPot= 40 NAtFrz= 0 MDM= 44 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 6 1.50 9 7 1.50 10 6 1.50 11 7 1.50 12 6 1.50 13 7 1.50 14 1 1.20 15 1 1.20 16 1 1.20 17 6 1.50 18 1 1.20 19 1 1.20 20 1 1.20 21 1 1.20 22 1 1.20 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 15 1.80 28 1 1.20 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 8 1.40 37 8 1.40 38 8 1.40 39 1 1.20 40 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 -6.089897 -0.650491 0.149893 Atomic Center 2 is at -6.166508 -2.018802 0.810564 Atomic Center 3 is at -7.009904 0.246654 0.694006 Atomic Center 4 is at -0.399235 1.179137 -0.036636 Atomic Center 5 is at -1.438783 0.462045 -0.496288 Atomic Center 6 is at -2.692984 0.508725 0.132184 Atomic Center 7 is at -3.160583 1.170857 1.249214 Atomic Center 8 is at -4.391402 0.819988 1.330700 Atomic Center 9 is at -4.790465 -0.037760 0.335128 Atomic Center 10 is at -3.688859 -0.243667 -0.441133 Atomic Center 11 is at -3.575176 -1.012356 -1.522692 Atomic Center 12 is at -2.360159 -0.975125 -2.015265 Atomic Center 13 is at -1.303415 -0.300439 -1.574755 Atomic Center 14 is at -6.231206 -0.748105 -0.918869 Atomic Center 15 is at -7.142231 -2.465912 0.639143 Atomic Center 16 is at -5.416340 -2.679031 0.393117 Atomic Center 17 is at 0.958509 1.052666 -0.527519 Atomic Center 18 is at -0.543178 1.626666 0.841473 Atomic Center 19 is at -5.082088 1.152446 2.075226 Atomic Center 20 is at -2.186472 -1.572125 -2.892545 Atomic Center 21 is at -6.007754 -1.928231 1.879341 Atomic Center 22 is at -7.876366 -0.135774 0.675721 Atomic Center 23 is at 1.752942 2.311991 -0.193077 Atomic Center 24 is at 3.202433 2.265442 -0.698200 Atomic Center 25 is at 4.053626 1.255256 0.020851 Atomic Center 26 is at 4.731330 0.278871 -0.560672 Atomic Center 27 is at 5.779128 -0.865497 0.308921 Atomic Center 28 is at 1.438864 0.172861 -0.107801 Atomic Center 29 is at 0.915384 0.911145 -1.597490 Atomic Center 30 is at 1.252728 3.167465 -0.635743 Atomic Center 31 is at 1.753508 2.473650 0.883786 Atomic Center 32 is at 3.219222 2.073659 -1.766476 Atomic Center 33 is at 3.647956 3.246262 -0.547445 Atomic Center 34 is at 4.101273 1.359174 1.092246 Atomic Center 35 is at 4.700419 0.144803 -1.629439 Atomic Center 36 is at 7.207591 -0.858317 0.014090 Atomic Center 37 is at 5.089111 -2.267203 -0.004744 Atomic Center 38 is at 5.480397 -0.586959 1.853126 Atomic Center 39 is at 6.289673 -0.511505 2.346856 Atomic Center 40 is at 5.722757 -2.975867 -0.040781 ESP Fit Center 41 is at -7.928483 -1.269983 -0.653742 ESP Fit Center 42 is at -6.300364 1.082864 -1.016804 ESP Fit Center 43 is at -7.651432 -2.018802 2.295488 ESP Fit Center 44 is at -7.591283 -2.437154 2.295488 ESP Fit Center 45 is at -7.415706 -2.821613 2.295488 ESP Fit Center 46 is at -7.138927 -3.141033 2.295488 ESP Fit Center 47 is at -6.783368 -3.369537 2.295488 ESP Fit Center 48 is at -7.712591 -1.207356 1.977261 ESP Fit Center 49 is at -7.861856 -1.600937 1.977261 ESP Fit Center 50 is at -6.785679 -3.651421 1.977261 ESP Fit Center 51 is at -6.376976 -3.752158 1.977261 ESP Fit Center 52 is at -5.956041 -3.752158 1.977261 ESP Fit Center 53 is at -5.547338 -3.651421 1.977261 ESP Fit Center 54 is at -5.174618 -3.455803 1.977261 ESP Fit Center 55 is at -4.859544 -3.176672 1.977261 ESP Fit Center 56 is at -4.226361 -2.018802 1.614199 ESP Fit Center 57 is at -6.884631 -3.821154 1.614199 ESP Fit Center 58 is at -6.480389 -3.933391 1.614199 ESP Fit Center 59 is at -6.061471 -3.956104 1.614199 ESP Fit Center 60 is at -5.647464 -3.888231 1.614199 ESP Fit Center 61 is at -4.271721 -2.435877 1.614199 ESP Fit Center 62 is at -4.106859 -2.018802 1.220253 ESP Fit Center 63 is at -6.682765 -4.012702 1.220253 ESP Fit Center 64 is at -6.270828 -4.075808 1.220253 ESP Fit Center 65 is at -6.576198 -4.078451 0.810564 ESP Fit Center 66 is at -6.480389 -3.933391 0.006928 ESP Fit Center 67 is at -6.485790 -3.140962 -0.935523 ESP Fit Center 68 is at -6.862477 -2.420620 -1.129584 ESP Fit Center 69 is at -6.568326 -2.714771 -1.129584 ESP Fit Center 70 is at -6.166508 -2.822438 -1.129584 ESP Fit Center 71 is at -5.961663 -2.373604 -1.249086 ESP Fit Center 72 is at -7.009904 0.246654 2.654006 ESP Fit Center 73 is at -6.602397 0.246654 2.611176 ESP Fit Center 74 is at -6.806151 0.599566 2.611176 ESP Fit Center 75 is at -7.213657 0.599566 2.611176 ESP Fit Center 76 is at -7.417411 0.246654 2.611176 ESP Fit Center 77 is at -7.213657 -0.106257 2.611176 ESP Fit Center 78 is at -6.806151 -0.106257 2.611176 ESP Fit Center 79 is at -7.009904 1.043858 2.484555 ESP Fit Center 80 is at -7.408506 0.937053 2.484555 ESP Fit Center 81 is at -7.700303 0.645256 2.484555 ESP Fit Center 82 is at -7.807108 0.246654 2.484555 ESP Fit Center 83 is at -7.700303 -0.151948 2.484555 ESP Fit Center 84 is at -7.408506 -0.443744 2.484555 ESP Fit Center 85 is at -7.009904 -0.550550 2.484555 ESP Fit Center 86 is at -6.611302 -0.443744 2.484555 ESP Fit Center 87 is at -6.319505 -0.151948 2.484555 ESP Fit Center 88 is at -6.903605 1.393799 2.279680 ESP Fit Center 89 is at -7.325180 1.354734 2.279680 ESP Fit Center 90 is at -7.704175 1.166017 2.279680 ESP Fit Center 91 is at -7.989404 0.853135 2.279680 ESP Fit Center 92 is at -8.142347 0.458345 2.279680 ESP Fit Center 93 is at -7.704175 -0.672709 2.279680 ESP Fit Center 94 is at -7.325180 -0.861426 2.279680 ESP Fit Center 95 is at -6.802613 1.688392 2.005502 ESP Fit Center 96 is at -7.217195 1.688392 2.005502 ESP Fit Center 97 is at -7.614982 1.571591 2.005502 ESP Fit Center 98 is at -7.963750 1.347452 2.005502 ESP Fit Center 99 is at -8.235243 1.034132 2.005502 ESP Fit Center 100 is at -6.903323 1.940715 1.674006 ESP Fit Center 101 is at -7.327967 1.913998 1.674006 ESP Fit Center 102 is at -7.732626 1.782517 1.674006 ESP Fit Center 103 is at -8.091874 1.554531 1.674006 ESP Fit Center 104 is at -8.383137 1.244367 1.674006 ESP Fit Center 105 is at -6.595109 2.063989 1.299680 ESP Fit Center 106 is at -7.009904 2.110725 1.299680 ESP Fit Center 107 is at -7.424699 2.063989 1.299680 ESP Fit Center 108 is at -7.818694 1.926124 1.299680 ESP Fit Center 109 is at -8.172133 1.704044 1.299680 ESP Fit Center 110 is at -8.467293 1.408883 1.299680 ESP Fit Center 111 is at -6.096853 1.968852 0.898882 ESP Fit Center 112 is at -6.488421 2.124867 0.898882 ESP Fit Center 113 is at -6.904373 2.193058 0.898882 ESP Fit Center 114 is at -7.325260 2.170239 0.898882 ESP Fit Center 115 is at -7.731401 2.057474 0.898882 ESP Fit Center 116 is at -8.103805 1.860038 0.898882 ESP Fit Center 117 is at -8.425060 1.587161 0.898882 ESP Fit Center 118 is at -6.096853 1.968852 0.489131 ESP Fit Center 119 is at -6.488421 2.124867 0.489131 ESP Fit Center 120 is at -6.904373 2.193058 0.489131 ESP Fit Center 121 is at -7.325260 2.170239 0.489131 ESP Fit Center 122 is at -7.731401 2.057474 0.489131 ESP Fit Center 123 is at -8.103805 1.860038 0.489131 ESP Fit Center 124 is at -8.425060 1.587161 0.489131 ESP Fit Center 125 is at -6.201114 1.926124 0.088333 ESP Fit Center 126 is at -6.595109 2.063989 0.088333 ESP Fit Center 127 is at -7.009904 2.110725 0.088333 ESP Fit Center 128 is at -7.424699 2.063989 0.088333 ESP Fit Center 129 is at -7.818694 1.926124 0.088333 ESP Fit Center 130 is at -8.172133 1.704044 0.088333 ESP Fit Center 131 is at -8.467293 1.408883 0.088333 ESP Fit Center 132 is at -6.100386 1.679825 -0.285994 ESP Fit Center 133 is at -6.485376 1.860987 -0.285994 ESP Fit Center 134 is at -6.903323 1.940715 -0.285994 ESP Fit Center 135 is at -7.327967 1.913998 -0.285994 ESP Fit Center 136 is at -7.732626 1.782517 -0.285994 ESP Fit Center 137 is at -8.091874 1.554531 -0.285994 ESP Fit Center 138 is at -8.383137 1.244367 -0.285994 ESP Fit Center 139 is at -6.056058 1.347452 -0.617490 ESP Fit Center 140 is at -6.404825 1.571591 -0.617490 ESP Fit Center 141 is at -6.802613 1.688392 -0.617490 ESP Fit Center 142 is at -7.217195 1.688392 -0.617490 ESP Fit Center 143 is at -7.614982 1.571591 -0.617490 ESP Fit Center 144 is at -7.963750 1.347452 -0.617490 ESP Fit Center 145 is at -8.235243 1.034132 -0.617490 ESP Fit Center 146 is at -6.496387 1.277935 -0.891667 ESP Fit Center 147 is at -6.903605 1.393799 -0.891667 ESP Fit Center 148 is at -7.325180 1.354734 -0.891667 ESP Fit Center 149 is at -7.704175 1.166017 -0.891667 ESP Fit Center 150 is at -7.989404 0.853135 -0.891667 ESP Fit Center 151 is at -8.142347 0.458345 -0.891667 ESP Fit Center 152 is at -7.009904 1.043858 -1.096543 ESP Fit Center 153 is at -7.408506 0.937053 -1.096543 ESP Fit Center 154 is at -7.700303 0.645256 -1.096543 ESP Fit Center 155 is at -7.807108 0.246654 -1.096543 ESP Fit Center 156 is at -7.213657 0.599566 -1.223163 ESP Fit Center 157 is at -1.102327 0.248092 1.709450 ESP Fit Center 158 is at -0.718517 0.056977 1.709450 ESP Fit Center 159 is at -0.291586 0.017416 1.709450 ESP Fit Center 160 is at 0.120807 0.134752 1.709450 ESP Fit Center 161 is at 0.462965 0.393138 1.709450 ESP Fit Center 162 is at 0.688678 0.757677 1.709450 ESP Fit Center 163 is at -0.610562 -0.290673 1.448288 ESP Fit Center 164 is at -0.187908 -0.290673 1.448288 ESP Fit Center 165 is at 0.217625 -0.171598 1.448288 ESP Fit Center 166 is at 0.573184 0.056906 1.448288 ESP Fit Center 167 is at -0.188768 -0.554219 1.130062 ESP Fit Center 168 is at 0.219936 -0.453482 1.130062 ESP Fit Center 169 is at 0.119809 -0.690292 0.766999 ESP Fit Center 170 is at -1.659959 2.807857 0.373054 ESP Fit Center 171 is at -0.399235 3.279137 -0.036636 ESP Fit Center 172 is at -0.808925 3.238786 -0.036636 ESP Fit Center 173 is at -1.202870 3.119284 -0.036636 ESP Fit Center 174 is at -1.565933 2.925223 -0.036636 ESP Fit Center 175 is at -1.884159 2.664061 -0.036636 ESP Fit Center 176 is at -0.503555 3.236142 -0.446326 ESP Fit Center 177 is at -0.915491 3.173036 -0.446326 ESP Fit Center 178 is at -1.306292 3.028299 -0.446326 ESP Fit Center 179 is at -1.659959 2.807857 -0.446326 ESP Fit Center 180 is at -1.962011 2.520735 -0.446326 ESP Fit Center 181 is at -0.713116 3.093725 -0.840271 ESP Fit Center 182 is at -1.117357 2.981488 -0.840271 ESP Fit Center 183 is at -1.488020 2.784975 -0.840271 ESP Fit Center 184 is at -1.807773 2.513375 -0.840271 ESP Fit Center 185 is at -0.609702 2.912492 -1.203333 ESP Fit Center 186 is at -1.018406 2.811755 -1.203333 ESP Fit Center 187 is at -1.391125 2.616137 -1.203333 ESP Fit Center 188 is at -0.187908 2.648946 -1.521560 ESP Fit Center 189 is at -0.610562 2.648946 -1.521560 ESP Fit Center 190 is at -1.016095 2.529871 -1.521560 ESP Fit Center 191 is at -1.371654 2.301367 -1.521560 ESP Fit Center 192 is at -0.291586 2.340857 -1.782722 ESP Fit Center 193 is at -0.718517 2.301296 -1.782722 ESP Fit Center 194 is at -1.102327 2.110181 -1.782722 ESP Fit Center 195 is at -0.399235 1.982772 -1.976783 ESP Fit Center 196 is at -0.801053 1.875105 -1.976783 ESP Fit Center 197 is at -1.036965 -0.233923 1.443859 ESP Fit Center 198 is at -1.331134 -0.699676 1.249799 ESP Fit Center 199 is at -0.918741 -0.582340 1.249799 ESP Fit Center 200 is at -1.227456 -1.007765 0.988637 ESP Fit Center 201 is at -0.821923 -0.888690 0.988637 ESP Fit Center 202 is at -0.466365 -0.660186 0.988637 ESP Fit Center 203 is at -1.649251 -1.271310 0.670410 ESP Fit Center 204 is at -1.228316 -1.271310 0.670410 ESP Fit Center 205 is at -0.819612 -1.170574 0.670410 ESP Fit Center 206 is at -0.446893 -0.974956 0.670410 ESP Fit Center 207 is at -1.752664 -1.452544 0.307348 ESP Fit Center 208 is at -1.333746 -1.475257 0.307348 ESP Fit Center 209 is at -0.919739 -1.407384 0.307348 ESP Fit Center 210 is at -0.530002 -1.252098 0.307348 ESP Fit Center 211 is at -0.182759 -1.016661 0.307348 ESP Fit Center 212 is at -1.955039 2.455944 -0.905977 ESP Fit Center 213 is at -2.345841 2.311207 -0.905977 ESP Fit Center 214 is at -1.752664 2.376634 -1.299923 ESP Fit Center 215 is at -2.156906 2.264396 -1.299923 ESP Fit Center 216 is at -2.527568 2.067883 -1.299923 ESP Fit Center 217 is at -1.649251 2.195400 -1.662985 ESP Fit Center 218 is at -2.057954 2.094664 -1.662985 ESP Fit Center 219 is at -2.430673 1.899046 -1.662985 ESP Fit Center 220 is at -2.745747 1.619914 -1.662985 ESP Fit Center 221 is at -1.227456 1.931855 -1.981212 ESP Fit Center 222 is at -1.650110 1.931855 -1.981212 ESP Fit Center 223 is at -2.055643 1.812780 -1.981212 ESP Fit Center 224 is at -2.411202 1.584276 -1.981212 ESP Fit Center 225 is at -2.687981 1.264856 -1.981212 ESP Fit Center 226 is at -2.904311 -0.961084 1.617109 ESP Fit Center 227 is at -2.481658 -0.961084 1.617109 ESP Fit Center 228 is at -2.076125 -0.842009 1.617109 ESP Fit Center 229 is at -1.720566 -0.613506 1.617109 ESP Fit Center 230 is at -1.443787 -0.294085 1.617109 ESP Fit Center 231 is at -1.268210 0.090374 1.617109 ESP Fit Center 232 is at -2.903452 -1.224630 1.298882 ESP Fit Center 233 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2.298477 ESP Fit Center 1154 is at -8.093773 -0.512336 2.298477 ESP Fit Center 1155 is at -8.603827 0.284226 2.130644 ESP Fit Center 1156 is at -8.716366 -0.135774 2.130644 ESP Fit Center 1157 is at -8.603827 -0.555774 2.130644 ESP Fit Center 1158 is at -8.296366 -0.863236 2.130644 ESP Fit Center 1159 is at -7.876366 -0.975774 2.130644 ESP Fit Center 1160 is at -8.592259 0.812222 1.863661 ESP Fit Center 1161 is at -8.886372 0.489595 1.863661 ESP Fit Center 1162 is at -9.044078 0.082509 1.863661 ESP Fit Center 1163 is at -9.044078 -0.354058 1.863661 ESP Fit Center 1164 is at -8.886372 -0.761144 1.863661 ESP Fit Center 1165 is at -8.592259 -1.083770 1.863661 ESP Fit Center 1166 is at -8.201461 -1.278365 1.863661 ESP Fit Center 1167 is at -8.603827 1.124226 1.515721 ESP Fit Center 1168 is at -8.942899 0.853824 1.515721 ESP Fit Center 1169 is at -9.187206 0.495493 1.515721 ESP Fit Center 1170 is at -9.315038 0.081071 1.515721 ESP Fit Center 1171 is at -9.315038 -0.352619 1.515721 ESP Fit Center 1172 is at -9.187206 -0.767042 1.515721 ESP Fit Center 1173 is at -8.942899 -1.125373 1.515721 ESP Fit Center 1174 is at -8.603827 -1.395774 1.515721 ESP Fit Center 1175 is at -8.687743 1.269573 1.110537 ESP Fit Center 1176 is at -9.023827 1.011687 1.110537 ESP Fit Center 1177 is at -9.281713 0.675603 1.110537 ESP Fit Center 1178 is at -9.443827 0.284226 1.110537 ESP Fit Center 1179 is at -9.499121 -0.135774 1.110537 ESP Fit Center 1180 is at -9.443827 -0.555774 1.110537 ESP Fit Center 1181 is at -9.281713 -0.947152 1.110537 ESP Fit Center 1182 is at -9.023827 -1.283236 1.110537 ESP Fit Center 1183 is at -8.687743 -1.541122 1.110537 ESP Fit Center 1184 is at -8.947238 1.158688 0.675721 ESP Fit Center 1185 is at -9.235514 0.851705 0.675721 ESP Fit Center 1186 is at -9.438390 0.482675 0.675721 ESP Fit Center 1187 is at -9.543118 0.074785 0.675721 ESP Fit Center 1188 is at -9.543118 -0.346334 0.675721 ESP Fit Center 1189 is at -9.438390 -0.754224 0.675721 ESP Fit Center 1190 is at -9.235514 -1.123254 0.675721 ESP Fit Center 1191 is at -8.947238 -1.430237 0.675721 ESP Fit Center 1192 is at -8.687743 1.269573 0.240905 ESP Fit Center 1193 is at -9.023827 1.011687 0.240905 ESP Fit Center 1194 is at -9.281713 0.675603 0.240905 ESP Fit Center 1195 is at -9.443827 0.284226 0.240905 ESP Fit Center 1196 is at -9.499121 -0.135774 0.240905 ESP Fit Center 1197 is at -9.443827 -0.555774 0.240905 ESP Fit Center 1198 is at -9.281713 -0.947152 0.240905 ESP Fit Center 1199 is at -9.023827 -1.283236 0.240905 ESP Fit Center 1200 is at -8.687743 -1.541122 0.240905 ESP Fit Center 1201 is at -8.603827 1.124226 -0.164279 ESP Fit Center 1202 is at -8.942899 0.853824 -0.164279 ESP Fit Center 1203 is at -9.187206 0.495493 -0.164279 ESP Fit Center 1204 is at -9.315038 0.081071 -0.164279 ESP Fit Center 1205 is at -9.315038 -0.352619 -0.164279 ESP Fit Center 1206 is at -9.187206 -0.767042 -0.164279 ESP Fit Center 1207 is at -8.942899 -1.125373 -0.164279 ESP Fit Center 1208 is at -8.603827 -1.395774 -0.164279 ESP Fit Center 1209 is at -8.592259 0.812222 -0.512218 ESP Fit Center 1210 is at -8.886372 0.489595 -0.512218 ESP Fit Center 1211 is at -9.044078 0.082509 -0.512218 ESP Fit Center 1212 is at -9.044078 -0.354058 -0.512218 ESP Fit Center 1213 is at -8.886372 -0.761144 -0.512218 ESP Fit Center 1214 is at -8.592259 -1.083770 -0.512218 ESP Fit Center 1215 is at -8.201461 -1.278365 -0.512218 ESP Fit Center 1216 is at -8.296366 0.591687 -0.779201 ESP Fit Center 1217 is at -8.603827 0.284226 -0.779201 ESP Fit Center 1218 is at -8.716366 -0.135774 -0.779201 ESP Fit Center 1219 is at -8.603827 -0.555774 -0.779201 ESP Fit Center 1220 is at -8.296366 -0.863236 -0.779201 ESP Fit Center 1221 is at -8.093773 0.240787 -0.947034 ESP Fit Center 1222 is at -8.311181 -0.135774 -0.947034 ESP Fit Center 1223 is at -8.093773 -0.512336 -0.947034 ESP Fit Center 1224 is at 2.369802 0.961257 1.291848 ESP Fit Center 1225 is at 2.661723 4.026134 0.610558 ESP Fit Center 1226 is at 2.271986 4.181420 0.610558 ESP Fit Center 1227 is at 1.857979 4.249293 0.610558 ESP Fit Center 1228 is at 0.090513 3.312241 0.610558 ESP Fit Center 1229 is at 2.468269 4.243431 0.216613 ESP Fit Center 1230 is at 1.548097 2.666793 -2.252726 ESP Fit Center 1231 is at 3.604251 2.961410 1.241947 ESP Fit Center 1232 is at 5.219921 2.680046 -1.107889 ESP Fit Center 1233 is at 5.142580 2.265442 -1.501835 ESP Fit Center 1234 is at 5.097221 2.682516 -1.501835 ESP Fit Center 1235 is at 2.484311 4.067793 -1.501835 ESP Fit Center 1236 is at 4.948520 2.265442 -1.864897 ESP Fit Center 1237 is at 4.897782 2.683308 -1.864897 ESP Fit Center 1238 is at 4.748516 3.076889 -1.864897 ESP Fit Center 1239 is at 2.583263 3.898061 -1.864897 ESP Fit Center 1240 is at 3.819293 3.616177 -2.183124 ESP Fit Center 1241 is at 3.413760 3.735252 -2.183124 ESP Fit Center 1242 is at 2.991107 3.735252 -2.183124 ESP Fit Center 1243 is at 2.585574 3.616177 -2.183124 ESP Fit Center 1244 is at 2.230015 3.387673 -2.183124 ESP Fit Center 1245 is at 5.748974 1.673122 1.187548 ESP Fit Center 1246 is at 2.358278 0.837391 1.187548 ESP Fit Center 1247 is at 2.507543 0.443810 1.187548 ESP Fit Center 1248 is at 2.746661 0.097387 1.187548 ESP Fit Center 1249 is at 3.061736 -0.181744 1.187548 ESP Fit Center 1250 is at 3.434455 -0.377363 1.187548 ESP Fit Center 1251 is at 5.948413 1.672331 0.824486 ESP Fit Center 1252 is at 5.814455 2.069903 0.824486 ESP Fit Center 1253 is at 5.598163 2.429383 0.824486 ESP Fit Center 1254 is at 5.309650 2.733963 0.824486 ESP Fit Center 1255 is at 4.962407 2.969400 0.824486 ESP Fit Center 1256 is at 2.964840 -0.350582 0.824486 ESP Fit Center 1257 is at 6.071114 1.669861 0.430541 ESP Fit Center 1258 is at 5.946356 2.067491 0.430541 ESP Fit Center 1259 is at 5.744110 2.431868 0.430541 ESP Fit Center 1260 is at 5.472656 2.748075 0.430541 ESP Fit Center 1261 is at 5.143106 3.003166 0.430541 ESP Fit Center 1262 is at 5.993773 2.058892 0.020851 ESP Fit Center 1263 is at 5.799712 2.421954 0.020851 ESP Fit Center 1264 is at 5.538550 2.740181 0.020851 ESP Fit Center 1265 is at 5.220323 3.001343 0.020851 ESP Fit Center 1266 is at 5.946356 2.067491 -0.388839 ESP Fit Center 1267 is at 5.744110 2.431868 -0.388839 ESP Fit Center 1268 is at 5.472656 2.748075 -0.388839 ESP Fit Center 1269 is at 5.814455 2.069903 -0.782784 ESP Fit Center 1270 is at 5.598163 2.429383 -0.782784 ESP Fit Center 1271 is at 5.309650 2.733963 -0.782784 ESP Fit Center 1272 is at 5.360590 2.413126 -1.145847 ESP Fit Center 1273 is at 3.068901 -0.721380 0.242963 ESP Fit Center 1274 is at 6.150360 1.771689 -0.150982 ESP Fit Center 1275 is at 2.930483 -0.720681 -0.150982 ESP Fit Center 1276 is at 3.168554 -1.062728 -0.150982 ESP Fit Center 1277 is at 6.477416 1.445568 -0.560672 ESP Fit Center 1278 is at 6.216254 1.763795 -0.560672 ESP Fit Center 1279 is at 2.985244 -0.887827 -0.560672 ESP Fit Center 1280 is at 3.246406 -1.206054 -0.560672 ESP Fit Center 1281 is at 6.421815 1.455483 -0.970362 ESP Fit Center 1282 is at 6.150360 1.771689 -0.970362 ESP Fit Center 1283 is at 5.820810 2.026780 -0.970362 ESP Fit Center 1284 is at 2.930483 -0.720681 -0.970362 ESP Fit Center 1285 is at 3.168554 -1.062728 -0.970362 ESP Fit Center 1286 is at 3.470606 -1.349850 -0.970362 ESP Fit Center 1287 is at 6.492160 1.093517 -1.364307 ESP Fit Center 1288 is at 6.275867 1.452998 -1.364307 ESP Fit Center 1289 is at 5.987354 1.757577 -1.364307 ESP Fit Center 1290 is at 5.640111 1.993014 -1.364307 ESP Fit Center 1291 is at 2.802556 0.069104 -1.364307 ESP Fit Center 1292 is at 2.892743 -0.340621 -1.364307 ESP Fit Center 1293 is at 3.068901 -0.721380 -1.364307 ESP Fit Center 1294 is at 3.322792 -1.055367 -1.364307 ESP Fit Center 1295 is at 3.642544 -1.326968 -1.364307 ESP Fit Center 1296 is at 6.426678 0.696736 -1.727370 ESP Fit Center 1297 is at 6.277412 1.090317 -1.727370 ESP Fit Center 1298 is at 6.038294 1.436740 -1.727370 ESP Fit Center 1299 is at 5.723220 1.715871 -1.727370 ESP Fit Center 1300 is at 5.350501 1.911490 -1.727370 ESP Fit Center 1301 is at 2.985244 0.278871 -1.727370 ESP Fit Center 1302 is at 3.035982 -0.138995 -1.727370 ESP Fit Center 1303 is at 6.491224 -2.239780 2.297555 ESP Fit Center 1304 is at 4.852116 -2.471129 2.015671 ESP Fit Center 1305 is at 5.247388 -2.641632 2.015671 ESP Fit Center 1306 is at 5.671326 -2.716384 2.015671 ESP Fit Center 1307 is at 6.101076 -2.691354 2.015671 ESP Fit Center 1308 is at 6.513470 -2.567892 2.015671 ESP Fit Center 1309 is at 6.886275 -2.352652 2.015671 ESP Fit Center 1310 is at 7.199393 -2.057240 2.015671 ESP Fit Center 1311 is at 7.435945 -1.697581 2.015671 ESP Fit Center 1312 is at 6.895062 0.924854 1.687230 ESP Fit Center 1313 is at 6.511824 1.112841 1.687230 ESP Fit Center 1314 is at 3.934555 -1.889318 1.687230 ESP Fit Center 1315 is at 6.098589 -2.950828 1.687230 ESP Fit Center 1316 is at 6.511824 -2.843834 1.687230 ESP Fit Center 1317 is at 6.895062 -2.655847 1.687230 ESP Fit Center 1318 is at 7.232614 -2.394563 1.687230 ESP Fit Center 1319 is at 7.510660 -2.070678 1.687230 ESP Fit Center 1320 is at 7.484575 0.689224 1.321194 ESP Fit Center 1321 is at 7.169858 0.976127 1.321194 ESP Fit Center 1322 is at 6.807780 1.200315 1.321194 ESP Fit Center 1323 is at 6.410674 1.354155 1.321194 ESP Fit Center 1324 is at 5.992060 1.432408 1.321194 ESP Fit Center 1325 is at 3.510673 -0.441449 1.321194 ESP Fit Center 1326 is at 3.471380 -0.865497 1.321194 ESP Fit Center 1327 is at 3.510673 -1.289544 1.321194 ESP Fit Center 1328 is at 3.627217 -1.699152 1.321194 ESP Fit Center 1329 is at 6.807780 -2.931309 1.321194 ESP Fit Center 1330 is at 7.169858 -2.707120 1.321194 ESP Fit Center 1331 is at 7.484575 -2.420217 1.321194 ESP Fit Center 1332 is at 7.349387 1.005865 0.927545 ESP Fit Center 1333 is at 7.000573 1.250107 0.927545 ESP Fit Center 1334 is at 6.614645 1.430068 0.927545 ESP Fit Center 1335 is at 6.203331 1.540279 0.927545 ESP Fit Center 1336 is at 3.336240 -0.865497 0.927545 ESP Fit Center 1337 is at 3.373353 -1.289700 0.927545 ESP Fit Center 1338 is at 7.349387 -2.736858 0.927545 ESP Fit Center 1339 is at 7.095870 1.273028 0.517021 ESP Fit Center 1340 is at 6.715517 1.464797 0.517021 ESP Fit Center 1341 is at 6.308227 1.589529 0.517021 ESP Fit Center 1342 is at 3.276783 -1.078478 0.517021 ESP Fit Center 1343 is at 3.348771 -1.498312 0.517021 ESP Fit Center 1344 is at 7.438342 -2.750730 0.517021 ESP Fit Center 1345 is at 7.095870 1.273028 0.100821 ESP Fit Center 1346 is at 6.715517 1.464797 0.100821 ESP Fit Center 1347 is at 6.308227 1.589529 0.100821 ESP Fit Center 1348 is at 7.000573 1.250107 -0.309702 ESP Fit Center 1349 is at 6.614645 1.430068 -0.309702 ESP Fit Center 1350 is at 7.169858 0.976127 -0.703351 ESP Fit Center 1351 is at 6.807780 1.200315 -0.703351 ESP Fit Center 1352 is at 6.895062 0.924854 -1.069388 ESP Fit Center 1353 is at 6.886275 0.621659 -1.397828 ESP Fit Center 1354 is at 6.886275 -2.352652 -1.397828 ESP Fit Center 1355 is at 6.835595 0.265703 -1.679713 ESP Fit Center 1356 is at 6.491224 -2.239780 -1.679713 ESP Fit Center 1357 is at 6.835595 -1.996696 -1.679713 ESP Fit Center 1358 is at 6.906184 -0.455282 -1.907353 ESP Fit Center 1359 is at 6.697912 -0.094545 -1.907353 ESP Fit Center 1360 is at 6.378822 0.173203 -1.907353 ESP Fit Center 1361 is at 4.860344 -1.636448 -1.907353 ESP Fit Center 1362 is at 5.570857 -2.046663 -1.907353 ESP Fit Center 1363 is at 5.987400 -2.046663 -1.907353 ESP Fit Center 1364 is at 6.378822 -1.904197 -1.907353 ESP Fit Center 1365 is at 6.697912 -1.636448 -1.907353 ESP Fit Center 1366 is at 6.906184 -1.275711 -1.907353 ESP Fit Center 1367 is at 6.597371 -0.865497 -2.074538 ESP Fit Center 1368 is at 6.487747 -0.456375 -2.074538 ESP Fit Center 1369 is at 5.370007 -1.574115 -2.074538 ESP Fit Center 1370 is at 5.779128 -1.683739 -2.074538 ESP Fit Center 1371 is at 6.188250 -1.574115 -2.074538 ESP Fit Center 1372 is at 6.487747 -1.274618 -2.074538 ESP Fit Center 1373 is at 6.193907 -0.865497 -2.176709 ESP Fit Center 1374 is at 5.571739 -1.224705 -2.176709 ESP Fit Center 1375 is at 5.986517 -1.224705 -2.176709 ESP Fit Center 1376 is at 1.438864 0.172861 1.572199 ESP Fit Center 1377 is at 1.873680 0.172861 1.514954 ESP Fit Center 1378 is at 1.656272 0.549423 1.514954 ESP Fit Center 1379 is at 1.221456 0.549423 1.514954 ESP Fit Center 1380 is at 1.004048 0.172861 1.514954 ESP Fit Center 1381 is at 1.221456 -0.203701 1.514954 ESP Fit Center 1382 is at 1.656272 -0.203701 1.514954 ESP Fit Center 1383 is at 2.278864 0.172861 1.347122 ESP Fit Center 1384 is at 2.166326 0.592861 1.347122 ESP Fit Center 1385 is at 0.711403 -0.247139 1.347122 ESP Fit Center 1386 is at 1.018864 -0.554600 1.347122 ESP Fit Center 1387 is at 1.438864 -0.667139 1.347122 ESP Fit Center 1388 is at 1.858864 -0.554600 1.347122 ESP Fit Center 1389 is at 2.166326 -0.247139 1.347122 ESP Fit Center 1390 is at 0.428858 -0.452508 1.080138 ESP Fit Center 1391 is at 0.722971 -0.775135 1.080138 ESP Fit Center 1392 is at 1.113769 -0.969729 1.080138 ESP Fit Center 1393 is at 1.548473 -1.010011 1.080138 ESP Fit Center 1394 is at 1.968374 -0.890539 1.080138 ESP Fit Center 1395 is at 2.316762 -0.627449 1.080138 ESP Fit Center 1396 is at 2.546585 -0.256272 1.080138 ESP Fit Center 1397 is at 0.372330 -0.816738 0.732199 ESP Fit Center 1398 is at 0.711403 -1.087139 0.732199 ESP Fit Center 1399 is at 1.115113 -1.245584 0.732199 ESP Fit Center 1400 is at 1.547591 -1.277993 0.732199 ESP Fit Center 1401 is at 1.970407 -1.181488 0.732199 ESP Fit Center 1402 is at 2.345994 -0.964643 0.732199 ESP Fit Center 1403 is at 2.640978 -0.646726 0.732199 ESP Fit Center 1404 is at 0.291403 -0.974600 0.327015 ESP Fit Center 1405 is at 0.627486 -1.232486 0.327015 ESP Fit Center 1406 is at 1.018864 -1.394600 0.327015 ESP Fit Center 1407 is at 1.438864 -1.449894 0.327015 ESP Fit Center 1408 is at 1.858864 -1.394600 0.327015 ESP Fit Center 1409 is at 2.250242 -1.232486 0.327015 ESP Fit Center 1410 is at 2.586326 -0.974600 0.327015 ESP Fit Center 1411 is at 2.844212 -0.638517 0.327015 ESP Fit Center 1412 is at 0.367992 -1.121601 -0.107801 ESP Fit Center 1413 is at 0.723555 -1.347248 -0.107801 ESP Fit Center 1414 is at 1.124064 -1.477381 -0.107801 ESP Fit Center 1415 is at 1.544352 -1.503824 -0.107801 ESP Fit Center 1416 is at 1.958013 -1.424914 -0.107801 ESP Fit Center 1417 is at 2.339053 -1.245610 -0.107801 ESP Fit Center 1418 is at 2.663531 -0.977178 -0.107801 ESP Fit Center 1419 is at 0.627486 -1.232486 -0.542617 ESP Fit Center 1420 is at 1.018864 -1.394600 -0.542617 ESP Fit Center 1421 is at 1.438864 -1.449894 -0.542617 ESP Fit Center 1422 is at 1.858864 -1.394600 -0.542617 ESP Fit Center 1423 is at 2.250242 -1.232486 -0.542617 ESP Fit Center 1424 is at 2.586326 -0.974600 -0.542617 ESP Fit Center 1425 is at 0.711403 -1.087139 -0.947801 ESP Fit Center 1426 is at 1.115113 -1.245584 -0.947801 ESP Fit Center 1427 is at 1.547591 -1.277993 -0.947801 ESP Fit Center 1428 is at 1.970407 -1.181488 -0.947801 ESP Fit Center 1429 is at 2.345994 -0.964643 -0.947801 ESP Fit Center 1430 is at 2.640978 -0.646726 -0.947801 ESP Fit Center 1431 is at 1.113769 -0.969729 -1.295740 ESP Fit Center 1432 is at 1.548473 -1.010011 -1.295740 ESP Fit Center 1433 is at 1.968374 -0.890539 -1.295740 ESP Fit Center 1434 is at 2.316762 -0.627449 -1.295740 ESP Fit Center 1435 is at 2.546585 -0.256272 -1.295740 ESP Fit Center 1436 is at 1.858864 -0.554600 -1.562724 ESP Fit Center 1437 is at 1.020872 -0.765540 -1.597490 ESP Fit Center 1438 is at 0.495384 2.478606 -2.032306 ESP Fit Center 1439 is at 0.104006 2.316492 -2.032306 ESP Fit Center 1440 is at -0.232077 2.058606 -2.032306 ESP Fit Center 1441 is at 0.915384 -0.711611 -2.032306 ESP Fit Center 1442 is at 1.335384 -0.656317 -2.032306 ESP Fit Center 1443 is at 1.726762 -0.494203 -2.032306 ESP Fit Center 1444 is at 2.062845 -0.236317 -2.032306 ESP Fit Center 1445 is at 2.320732 0.099767 -2.032306 ESP Fit Center 1446 is at 2.482845 0.491145 -2.032306 ESP Fit Center 1447 is at 1.446927 2.265494 -2.437490 ESP Fit Center 1448 is at 1.024111 2.361999 -2.437490 ESP Fit Center 1449 is at 0.591633 2.329589 -2.437490 ESP Fit Center 1450 is at 0.187923 2.171145 -2.437490 ESP Fit Center 1451 is at -0.151150 1.900743 -2.437490 ESP Fit Center 1452 is at -0.395456 1.542412 -2.437490 ESP Fit Center 1453 is at 1.024111 -0.539710 -2.437490 ESP Fit Center 1454 is at 1.446927 -0.443205 -2.437490 ESP Fit Center 1455 is at 1.822514 -0.226360 -2.437490 ESP Fit Center 1456 is at 2.117498 0.091558 -2.437490 ESP Fit Center 1457 is at 2.305669 0.482299 -2.437490 ESP Fit Center 1458 is at 2.103324 0.911145 -2.785430 ESP Fit Center 1459 is at 2.023105 1.340278 -2.785430 ESP Fit Center 1460 is at 1.793282 1.711454 -2.785430 ESP Fit Center 1461 is at 1.444894 1.974544 -2.785430 ESP Fit Center 1462 is at 1.024993 2.094017 -2.785430 ESP Fit Center 1463 is at 0.590289 2.053735 -2.785430 ESP Fit Center 1464 is at 0.199491 1.859141 -2.785430 ESP Fit Center 1465 is at -0.094622 1.536514 -2.785430 ESP Fit Center 1466 is at -0.252328 1.129428 -2.785430 ESP Fit Center 1467 is at 0.590289 -0.231446 -2.785430 ESP Fit Center 1468 is at 1.024993 -0.271727 -2.785430 ESP Fit Center 1469 is at 1.444894 -0.152255 -2.785430 ESP Fit Center 1470 is at 1.793282 0.110835 -2.785430 ESP Fit Center 1471 is at 2.023105 0.482011 -2.785430 ESP Fit Center 1472 is at 1.755384 0.911145 -3.052413 ESP Fit Center 1473 is at 1.642845 1.331145 -3.052413 ESP Fit Center 1474 is at 1.335384 1.638606 -3.052413 ESP Fit Center 1475 is at 0.915384 1.751145 -3.052413 ESP Fit Center 1476 is at 0.495384 1.638606 -3.052413 ESP Fit Center 1477 is at 0.187923 1.331145 -3.052413 ESP Fit Center 1478 is at 0.075384 0.911145 -3.052413 ESP Fit Center 1479 is at 0.187923 0.491145 -3.052413 ESP Fit Center 1480 is at 0.495384 0.183683 -3.052413 ESP Fit Center 1481 is at 0.915384 0.071145 -3.052413 ESP Fit Center 1482 is at 1.335384 0.183683 -3.052413 ESP Fit Center 1483 is at 1.642845 0.491145 -3.052413 ESP Fit Center 1484 is at 1.350200 0.911145 -3.220246 ESP Fit Center 1485 is at 1.132792 1.287706 -3.220246 ESP Fit Center 1486 is at 0.697976 1.287706 -3.220246 ESP Fit Center 1487 is at 0.480568 0.911145 -3.220246 ESP Fit Center 1488 is at 0.697976 0.534583 -3.220246 ESP Fit Center 1489 is at 1.132792 0.534583 -3.220246 ESP Fit Center 1490 is at 0.915384 0.911145 -3.277490 ESP Fit Center 1491 is at 1.362337 4.350337 0.552197 ESP Fit Center 1492 is at 0.927633 4.310056 0.552197 ESP Fit Center 1493 is at 0.536835 4.115461 0.552197 ESP Fit Center 1494 is at 0.242722 3.792834 0.552197 ESP Fit Center 1495 is at 0.085016 3.385748 0.552197 ESP Fit Center 1496 is at 1.784271 4.521814 0.204257 ESP Fit Center 1497 is at 1.361454 4.618319 0.204257 ESP Fit Center 1498 is at 0.928977 4.585910 0.204257 ESP Fit Center 1499 is at 0.525267 4.427465 0.204257 ESP Fit Center 1500 is at 0.186194 4.157064 0.204257 ESP Fit Center 1501 is at -0.058112 3.798732 0.204257 ESP Fit Center 1502 is at -0.185944 3.384310 0.204257 ESP Fit Center 1503 is at 2.064106 4.572812 -0.200927 ESP Fit Center 1504 is at 1.672728 4.734926 -0.200927 ESP Fit Center 1505 is at 1.252728 4.790220 -0.200927 ESP Fit Center 1506 is at 0.832728 4.734926 -0.200927 ESP Fit Center 1507 is at 0.441350 4.572812 -0.200927 ESP Fit Center 1508 is at 0.105267 4.314926 -0.200927 ESP Fit Center 1509 is at -0.152619 3.978843 -0.200927 ESP Fit Center 1510 is at -0.314733 3.587465 -0.200927 ESP Fit Center 1511 is at 2.152917 4.585936 -0.635743 ESP Fit Center 1512 is at 1.771877 4.765240 -0.635743 ESP Fit Center 1513 is at 1.358216 4.844150 -0.635743 ESP Fit Center 1514 is at 0.937927 4.817708 -0.635743 ESP Fit Center 1515 is at 0.537419 4.687574 -0.635743 ESP Fit Center 1516 is at 0.181856 4.461927 -0.635743 ESP Fit Center 1517 is at -0.106421 4.154944 -0.635743 ESP Fit Center 1518 is at -0.309297 3.785914 -0.635743 ESP Fit Center 1519 is at -0.414025 3.378025 -0.635743 ESP Fit Center 1520 is at 2.400189 4.314926 -1.070559 ESP Fit Center 1521 is at 2.064106 4.572812 -1.070559 ESP Fit Center 1522 is at 1.672728 4.734926 -1.070559 ESP Fit Center 1523 is at 1.252728 4.790220 -1.070559 ESP Fit Center 1524 is at 0.832728 4.734926 -1.070559 ESP Fit Center 1525 is at 0.441350 4.572812 -1.070559 ESP Fit Center 1526 is at 0.105267 4.314926 -1.070559 ESP Fit Center 1527 is at -0.152619 3.978843 -1.070559 ESP Fit Center 1528 is at -0.314733 3.587465 -1.070559 ESP Fit Center 1529 is at -0.370027 3.167465 -1.070559 ESP Fit Center 1530 is at 2.159857 4.304969 -1.475743 ESP Fit Center 1531 is at 1.784271 4.521814 -1.475743 ESP Fit Center 1532 is at 1.361454 4.618319 -1.475743 ESP Fit Center 1533 is at 0.928977 4.585910 -1.475743 ESP Fit Center 1534 is at 0.525267 4.427465 -1.475743 ESP Fit Center 1535 is at 0.186194 4.157064 -1.475743 ESP Fit Center 1536 is at -0.058112 3.798732 -1.475743 ESP Fit Center 1537 is at -0.185944 3.384310 -1.475743 ESP Fit Center 1538 is at -0.185944 2.950620 -1.475743 ESP Fit Center 1539 is at 2.130626 3.967775 -1.823682 ESP Fit Center 1540 is at 1.782238 4.230865 -1.823682 ESP Fit Center 1541 is at 1.362337 4.350337 -1.823682 ESP Fit Center 1542 is at 0.927633 4.310056 -1.823682 ESP Fit Center 1543 is at 0.536835 4.115461 -1.823682 ESP Fit Center 1544 is at 0.242722 3.792834 -1.823682 ESP Fit Center 1545 is at 0.085016 3.385748 -1.823682 ESP Fit Center 1546 is at 0.085016 2.949182 -1.823682 ESP Fit Center 1547 is at 0.242722 2.542095 -1.823682 ESP Fit Center 1548 is at 1.980189 3.587465 -2.090665 ESP Fit Center 1549 is at 1.672728 3.894926 -2.090665 ESP Fit Center 1550 is at 1.252728 4.007465 -2.090665 ESP Fit Center 1551 is at 0.832728 3.894926 -2.090665 ESP Fit Center 1552 is at 0.525267 3.587465 -2.090665 ESP Fit Center 1553 is at 0.412728 3.167465 -2.090665 ESP Fit Center 1554 is at 0.525267 2.747465 -2.090665 ESP Fit Center 1555 is at 1.687544 3.167465 -2.258498 ESP Fit Center 1556 is at 1.470136 3.544027 -2.258498 ESP Fit Center 1557 is at 1.035320 3.544027 -2.258498 ESP Fit Center 1558 is at 0.817912 3.167465 -2.258498 ESP Fit Center 1559 is at 1.035320 2.790903 -2.258498 ESP Fit Center 1560 is at 1.470136 2.790903 -2.258498 ESP Fit Center 1561 is at 1.252728 3.167465 -2.315743 ESP Fit Center 1562 is at 1.753508 2.473650 2.563786 ESP Fit Center 1563 is at 2.188324 2.473650 2.506542 ESP Fit Center 1564 is at 1.970916 2.850212 2.506542 ESP Fit Center 1565 is at 1.536100 2.850212 2.506542 ESP Fit Center 1566 is at 1.318692 2.473650 2.506542 ESP Fit Center 1567 is at 1.536100 2.097089 2.506542 ESP Fit Center 1568 is at 1.970916 2.097089 2.506542 ESP Fit Center 1569 is at 2.593508 2.473650 2.338709 ESP Fit Center 1570 is at 2.480970 2.893650 2.338709 ESP Fit Center 1571 is at 2.173508 3.201112 2.338709 ESP Fit Center 1572 is at 1.753508 3.313650 2.338709 ESP Fit Center 1573 is at 1.333508 3.201112 2.338709 ESP Fit Center 1574 is at 1.026047 2.893650 2.338709 ESP Fit Center 1575 is at 0.913508 2.473650 2.338709 ESP Fit Center 1576 is at 1.026047 2.053650 2.338709 ESP Fit Center 1577 is at 1.333508 1.746189 2.338709 ESP Fit Center 1578 is at 1.753508 1.633650 2.338709 ESP Fit Center 1579 is at 2.173508 1.746189 2.338709 ESP Fit Center 1580 is at 2.480970 2.053650 2.338709 ESP Fit Center 1581 is at 2.941448 2.473650 2.071726 ESP Fit Center 1582 is at 2.861229 2.902784 2.071726 ESP Fit Center 1583 is at 2.631406 3.273960 2.071726 ESP Fit Center 1584 is at 2.283019 3.537050 2.071726 ESP Fit Center 1585 is at 1.863118 3.656522 2.071726 ESP Fit Center 1586 is at 1.428413 3.616241 2.071726 ESP Fit Center 1587 is at 1.037615 3.421646 2.071726 ESP Fit Center 1588 is at 0.743502 3.099020 2.071726 ESP Fit Center 1589 is at 0.585796 2.691934 2.071726 ESP Fit Center 1590 is at 0.585796 2.255367 2.071726 ESP Fit Center 1591 is at 0.743502 1.848281 2.071726 ESP Fit Center 1592 is at 1.037615 1.525654 2.071726 ESP Fit Center 1593 is at 1.428413 1.331060 2.071726 ESP Fit Center 1594 is at 1.863118 1.290779 2.071726 ESP Fit Center 1595 is at 2.283019 1.410251 2.071726 ESP Fit Center 1596 is at 2.631406 1.673341 2.071726 ESP Fit Center 1597 is at 2.861229 2.044517 2.071726 ESP Fit Center 1598 is at 3.143793 2.902496 1.723786 ESP Fit Center 1599 is at 2.955622 3.293238 1.723786 ESP Fit Center 1600 is at 2.660638 3.611155 1.723786 ESP Fit Center 1601 is at 2.285051 3.828000 1.723786 ESP Fit Center 1602 is at 1.862235 3.924505 1.723786 ESP Fit Center 1603 is at 1.429758 3.892095 1.723786 ESP Fit Center 1604 is at 1.026047 3.733650 1.723786 ESP Fit Center 1605 is at 0.686975 3.463249 1.723786 ESP Fit Center 1606 is at 0.442668 3.104918 1.723786 ESP Fit Center 1607 is at 1.026047 1.213650 1.723786 ESP Fit Center 1608 is at 1.429758 1.055206 1.723786 ESP Fit Center 1609 is at 1.862235 1.022796 1.723786 ESP Fit Center 1610 is at 2.285051 1.119301 1.723786 ESP Fit Center 1611 is at 3.320970 2.893650 1.318602 ESP Fit Center 1612 is at 3.158856 3.285028 1.318602 ESP Fit Center 1613 is at 2.900970 3.621112 1.318602 ESP Fit Center 1614 is at 2.564886 3.878998 1.318602 ESP Fit Center 1615 is at 2.173508 4.041112 1.318602 ESP Fit Center 1616 is at 1.753508 4.096406 1.318602 ESP Fit Center 1617 is at 1.333508 4.041112 1.318602 ESP Fit Center 1618 is at 0.942131 3.878998 1.318602 ESP Fit Center 1619 is at 0.606047 3.621112 1.318602 ESP Fit Center 1620 is at 0.348161 3.285028 1.318602 ESP Fit Center 1621 is at 2.173508 0.906189 1.318602 ESP Fit Center 1622 is at 2.653698 3.892121 0.883786 ESP Fit Center 1623 is at 2.272657 4.071425 0.883786 ESP Fit Center 1624 is at 1.858997 4.150335 0.883786 ESP Fit Center 1625 is at 1.438708 4.123893 0.883786 ESP Fit Center 1626 is at 1.038199 3.993760 0.883786 ESP Fit Center 1627 is at 0.682636 3.768113 0.883786 ESP Fit Center 1628 is at 2.904422 0.423416 -1.766476 ESP Fit Center 1629 is at 4.841978 2.073659 -2.201292 ESP Fit Center 1630 is at 4.786684 2.493659 -2.201292 ESP Fit Center 1631 is at 4.624570 2.885036 -2.201292 ESP Fit Center 1632 is at 4.366684 3.221120 -2.201292 ESP Fit Center 1633 is at 4.030600 3.479006 -2.201292 ESP Fit Center 1634 is at 2.071761 3.221120 -2.201292 ESP Fit Center 1635 is at 2.799222 0.506197 -2.201292 ESP Fit Center 1636 is at 4.674145 2.073659 -2.606476 ESP Fit Center 1637 is at 4.609507 2.502505 -2.606476 ESP Fit Center 1638 is at 4.421336 2.893246 -2.606476 ESP Fit Center 1639 is at 4.126352 3.211163 -2.606476 ESP Fit Center 1640 is at 3.750765 3.428008 -2.606476 ESP Fit Center 1641 is at 3.327949 3.524513 -2.606476 ESP Fit Center 1642 is at 2.895471 3.492103 -2.606476 ESP Fit Center 1643 is at 2.491761 3.333659 -2.606476 ESP Fit Center 1644 is at 2.152688 3.063257 -2.606476 ESP Fit Center 1645 is at 1.908382 2.704926 -2.606476 ESP Fit Center 1646 is at 1.780550 2.290504 -2.606476 ESP Fit Center 1647 is at 2.491761 0.813659 -2.606476 ESP Fit Center 1648 is at 2.895471 0.655214 -2.606476 ESP Fit Center 1649 is at 3.327949 0.622804 -2.606476 ESP Fit Center 1650 is at 4.609507 1.644813 -2.606476 ESP Fit Center 1651 is at 4.407162 2.073659 -2.954416 ESP Fit Center 1652 is at 4.326943 2.502792 -2.954416 ESP Fit Center 1653 is at 4.097120 2.873968 -2.954416 ESP Fit Center 1654 is at 3.748732 3.137058 -2.954416 ESP Fit Center 1655 is at 3.328831 3.256531 -2.954416 ESP Fit Center 1656 is at 2.894127 3.216249 -2.954416 ESP Fit Center 1657 is at 2.503329 3.021655 -2.954416 ESP Fit Center 1658 is at 2.209216 2.699028 -2.954416 ESP Fit Center 1659 is at 2.051510 2.291942 -2.954416 ESP Fit Center 1660 is at 2.051510 1.855375 -2.954416 ESP Fit Center 1661 is at 2.209216 1.448289 -2.954416 ESP Fit Center 1662 is at 2.503329 1.125663 -2.954416 ESP Fit Center 1663 is at 2.894127 0.931068 -2.954416 ESP Fit Center 1664 is at 3.328831 0.890787 -2.954416 ESP Fit Center 1665 is at 3.748732 1.010259 -2.954416 ESP Fit Center 1666 is at 4.097120 1.273349 -2.954416 ESP Fit Center 1667 is at 4.326943 1.644526 -2.954416 ESP Fit Center 1668 is at 4.059222 2.073659 -3.221399 ESP Fit Center 1669 is at 3.946684 2.493659 -3.221399 ESP Fit Center 1670 is at 3.639222 2.801120 -3.221399 ESP Fit Center 1671 is at 3.219222 2.913659 -3.221399 ESP Fit Center 1672 is at 2.799222 2.801120 -3.221399 ESP Fit Center 1673 is at 2.491761 2.493659 -3.221399 ESP Fit Center 1674 is at 2.379222 2.073659 -3.221399 ESP Fit Center 1675 is at 2.491761 1.653659 -3.221399 ESP Fit Center 1676 is at 2.799222 1.346197 -3.221399 ESP Fit Center 1677 is at 3.219222 1.233659 -3.221399 ESP Fit Center 1678 is at 3.639222 1.346197 -3.221399 ESP Fit Center 1679 is at 3.946684 1.653659 -3.221399 ESP Fit Center 1680 is at 3.654038 2.073659 -3.389232 ESP Fit Center 1681 is at 3.436630 2.450220 -3.389232 ESP Fit Center 1682 is at 3.001814 2.450220 -3.389232 ESP Fit Center 1683 is at 2.784406 2.073659 -3.389232 ESP Fit Center 1684 is at 3.001814 1.697097 -3.389232 ESP Fit Center 1685 is at 3.436630 1.697097 -3.389232 ESP Fit Center 1686 is at 3.219222 2.073659 -3.446476 ESP Fit Center 1687 is at 3.647956 3.246262 1.132555 ESP Fit Center 1688 is at 4.082772 3.246262 1.075311 ESP Fit Center 1689 is at 3.865364 3.622824 1.075311 ESP Fit Center 1690 is at 3.430548 3.622824 1.075311 ESP Fit Center 1691 is at 4.487956 3.246262 0.907478 ESP Fit Center 1692 is at 4.375418 3.666262 0.907478 ESP Fit Center 1693 is at 4.067956 3.973723 0.907478 ESP Fit Center 1694 is at 3.647956 4.086262 0.907478 ESP Fit Center 1695 is at 3.227956 3.973723 0.907478 ESP Fit Center 1696 is at 4.835896 3.246262 0.640495 ESP Fit Center 1697 is at 4.755677 3.675395 0.640495 ESP Fit Center 1698 is at 4.525854 4.046572 0.640495 ESP Fit Center 1699 is at 4.177466 4.309662 0.640495 ESP Fit Center 1700 is at 3.757565 4.429134 0.640495 ESP Fit Center 1701 is at 3.322861 4.388853 0.640495 ESP Fit Center 1702 is at 2.932063 4.194258 0.640495 ESP Fit Center 1703 is at 5.102879 3.246262 0.292555 ESP Fit Center 1704 is at 5.038241 3.675108 0.292555 ESP Fit Center 1705 is at 4.850070 4.065849 0.292555 ESP Fit Center 1706 is at 4.555086 4.383766 0.292555 ESP Fit Center 1707 is at 4.179499 4.600611 0.292555 ESP Fit Center 1708 is at 3.756683 4.697117 0.292555 ESP Fit Center 1709 is at 3.324205 4.664707 0.292555 ESP Fit Center 1710 is at 2.920495 4.506262 0.292555 ESP Fit Center 1711 is at 2.581422 4.235861 0.292555 ESP Fit Center 1712 is at 5.270712 3.246262 -0.112629 ESP Fit Center 1713 is at 5.215418 3.666262 -0.112629 ESP Fit Center 1714 is at 5.053304 4.057640 -0.112629 ESP Fit Center 1715 is at 4.795418 4.393723 -0.112629 ESP Fit Center 1716 is at 4.459334 4.651609 -0.112629 ESP Fit Center 1717 is at 4.067956 4.813723 -0.112629 ESP Fit Center 1718 is at 3.647956 4.869017 -0.112629 ESP Fit Center 1719 is at 3.227956 4.813723 -0.112629 ESP Fit Center 1720 is at 2.836579 4.651609 -0.112629 ESP Fit Center 1721 is at 2.500495 4.393723 -0.112629 ESP Fit Center 1722 is at 5.327956 3.246262 -0.547445 ESP Fit Center 1723 is at 5.275176 3.664061 -0.547445 ESP Fit Center 1724 is at 5.120151 4.055608 -0.547445 ESP Fit Center 1725 is at 4.872623 4.396301 -0.547445 ESP Fit Center 1726 is at 4.548145 4.664733 -0.547445 ESP Fit Center 1727 is at 4.167105 4.844037 -0.547445 ESP Fit Center 1728 is at 3.753444 4.922947 -0.547445 ESP Fit Center 1729 is at 3.333156 4.896505 -0.547445 ESP Fit Center 1730 is at 2.932647 4.766372 -0.547445 ESP Fit Center 1731 is at 2.577084 4.540724 -0.547445 ESP Fit Center 1732 is at 5.270712 3.246262 -0.982261 ESP Fit Center 1733 is at 5.215418 3.666262 -0.982261 ESP Fit Center 1734 is at 5.053304 4.057640 -0.982261 ESP Fit Center 1735 is at 4.795418 4.393723 -0.982261 ESP Fit Center 1736 is at 4.459334 4.651609 -0.982261 ESP Fit Center 1737 is at 4.067956 4.813723 -0.982261 ESP Fit Center 1738 is at 3.647956 4.869017 -0.982261 ESP Fit Center 1739 is at 3.227956 4.813723 -0.982261 ESP Fit Center 1740 is at 2.836579 4.651609 -0.982261 ESP Fit Center 1741 is at 2.500495 4.393723 -0.982261 ESP Fit Center 1742 is at 5.215418 2.826262 -0.982261 ESP Fit Center 1743 is at 5.102879 3.246262 -1.387445 ESP Fit Center 1744 is at 5.038241 3.675108 -1.387445 ESP Fit Center 1745 is at 4.850070 4.065849 -1.387445 ESP Fit Center 1746 is at 4.555086 4.383766 -1.387445 ESP Fit Center 1747 is at 4.179499 4.600611 -1.387445 ESP Fit Center 1748 is at 3.756683 4.697117 -1.387445 ESP Fit Center 1749 is at 3.324205 4.664707 -1.387445 ESP Fit Center 1750 is at 2.920495 4.506262 -1.387445 ESP Fit Center 1751 is at 2.581422 4.235861 -1.387445 ESP Fit Center 1752 is at 4.835896 3.246262 -1.735384 ESP Fit Center 1753 is at 4.755677 3.675395 -1.735384 ESP Fit Center 1754 is at 4.525854 4.046572 -1.735384 ESP Fit Center 1755 is at 4.177466 4.309662 -1.735384 ESP Fit Center 1756 is at 3.757565 4.429134 -1.735384 ESP Fit Center 1757 is at 3.322861 4.388853 -1.735384 ESP Fit Center 1758 is at 2.932063 4.194258 -1.735384 ESP Fit Center 1759 is at 4.375418 3.666262 -2.002367 ESP Fit Center 1760 is at 4.067956 3.973723 -2.002367 ESP Fit Center 1761 is at 3.647956 4.086262 -2.002367 ESP Fit Center 1762 is at 3.227956 3.973723 -2.002367 ESP Fit Center 1763 is at 3.865364 3.622824 -2.170200 ESP Fit Center 1764 is at 4.101273 1.359174 2.772246 ESP Fit Center 1765 is at 4.536088 1.359174 2.715001 ESP Fit Center 1766 is at 4.318680 1.735736 2.715001 ESP Fit Center 1767 is at 3.883865 1.735736 2.715001 ESP Fit Center 1768 is at 3.666457 1.359174 2.715001 ESP Fit Center 1769 is at 3.883865 0.982612 2.715001 ESP Fit Center 1770 is at 4.318680 0.982612 2.715001 ESP Fit Center 1771 is at 4.941273 1.359174 2.547169 ESP Fit Center 1772 is at 4.828734 1.779174 2.547169 ESP Fit Center 1773 is at 4.521273 2.086635 2.547169 ESP Fit Center 1774 is at 4.101273 2.199174 2.547169 ESP Fit Center 1775 is at 3.681273 2.086635 2.547169 ESP Fit Center 1776 is at 3.373811 1.779174 2.547169 ESP Fit Center 1777 is at 3.261273 1.359174 2.547169 ESP Fit Center 1778 is at 3.373811 0.939174 2.547169 ESP Fit Center 1779 is at 3.681273 0.631713 2.547169 ESP Fit Center 1780 is at 5.289212 1.359174 2.280185 ESP Fit Center 1781 is at 5.208993 1.788307 2.280185 ESP Fit Center 1782 is at 4.979170 2.159483 2.280185 ESP Fit Center 1783 is at 4.630783 2.422574 2.280185 ESP Fit Center 1784 is at 4.210882 2.542046 2.280185 ESP Fit Center 1785 is at 3.776177 2.501764 2.280185 ESP Fit Center 1786 is at 3.385379 2.307170 2.280185 ESP Fit Center 1787 is at 3.091266 1.984543 2.280185 ESP Fit Center 1788 is at 2.933560 1.577457 2.280185 ESP Fit Center 1789 is at 2.933560 1.140891 2.280185 ESP Fit Center 1790 is at 3.091266 0.733804 2.280185 ESP Fit Center 1791 is at 3.385379 0.411178 2.280185 ESP Fit Center 1792 is at 5.491557 1.788020 1.932246 ESP Fit Center 1793 is at 5.303386 2.178761 1.932246 ESP Fit Center 1794 is at 5.008402 2.496678 1.932246 ESP Fit Center 1795 is at 4.632815 2.713523 1.932246 ESP Fit Center 1796 is at 4.209999 2.810028 1.932246 ESP Fit Center 1797 is at 3.777522 2.777619 1.932246 ESP Fit Center 1798 is at 3.373811 2.619174 1.932246 ESP Fit Center 1799 is at 2.662600 1.142329 1.932246 ESP Fit Center 1800 is at 2.790432 0.727907 1.932246 ESP Fit Center 1801 is at 3.034739 0.369575 1.932246 ESP Fit Center 1802 is at 3.373811 0.099174 1.932246 ESP Fit Center 1803 is at 5.724028 1.359174 1.527062 ESP Fit Center 1804 is at 5.668734 1.779174 1.527062 ESP Fit Center 1805 is at 5.506620 2.170552 1.527062 ESP Fit Center 1806 is at 5.248734 2.506635 1.527062 ESP Fit Center 1807 is at 4.912650 2.764521 1.527062 ESP Fit Center 1808 is at 4.521273 2.926635 1.527062 ESP Fit Center 1809 is at 4.101273 2.981929 1.527062 ESP Fit Center 1810 is at 3.681273 2.926635 1.527062 ESP Fit Center 1811 is at 3.289895 2.764521 1.527062 ESP Fit Center 1812 is at 2.533811 0.939174 1.527062 ESP Fit Center 1813 is at 2.695925 0.547796 1.527062 ESP Fit Center 1814 is at 2.953811 0.211713 1.527062 ESP Fit Center 1815 is at 3.289895 -0.046174 1.527062 ESP Fit Center 1816 is at 3.985110 -1.375307 -1.629439 ESP Fit Center 1817 is at 6.323174 0.144803 -2.064255 ESP Fit Center 1818 is at 6.267880 0.564803 -2.064255 ESP Fit Center 1819 is at 6.105766 0.956180 -2.064255 ESP Fit Center 1820 is at 5.847880 1.292264 -2.064255 ESP Fit Center 1821 is at 5.511797 1.550150 -2.064255 ESP Fit Center 1822 is at 5.120419 1.712264 -2.064255 ESP Fit Center 1823 is at 3.077663 0.144803 -2.064255 ESP Fit Center 1824 is at 3.132958 -0.275197 -2.064255 ESP Fit Center 1825 is at 3.295071 -0.666575 -2.064255 ESP Fit Center 1826 is at 3.552958 -1.002659 -2.064255 ESP Fit Center 1827 is at 3.889041 -1.260545 -2.064255 ESP Fit Center 1828 is at 4.280419 -1.422659 -2.064255 ESP Fit Center 1829 is at 4.700419 -1.477953 -2.064255 ESP Fit Center 1830 is at 5.120419 -1.422659 -2.064255 ESP Fit Center 1831 is at 6.155342 0.144803 -2.469439 ESP Fit Center 1832 is at 6.090703 0.573649 -2.469439 ESP Fit Center 1833 is at 5.902532 0.964390 -2.469439 ESP Fit Center 1834 is at 5.607548 1.282307 -2.469439 ESP Fit Center 1835 is at 5.231962 1.499152 -2.469439 ESP Fit Center 1836 is at 4.809145 1.595657 -2.469439 ESP Fit Center 1837 is at 3.261746 0.361648 -2.469439 ESP Fit Center 1838 is at 3.261746 -0.072042 -2.469439 ESP Fit Center 1839 is at 3.389579 -0.486465 -2.469439 ESP Fit Center 1840 is at 3.633885 -0.844796 -2.469439 ESP Fit Center 1841 is at 3.972958 -1.115197 -2.469439 ESP Fit Center 1842 is at 4.376668 -1.273642 -2.469439 ESP Fit Center 1843 is at 4.809145 -1.306052 -2.469439 ESP Fit Center 1844 is at 5.231962 -1.209547 -2.469439 ESP Fit Center 1845 is at 5.607548 -0.992702 -2.469439 ESP Fit Center 1846 is at 5.902532 -0.674784 -2.469439 ESP Fit Center 1847 is at 6.090703 -0.284043 -2.469439 ESP Fit Center 1848 is at 5.888358 0.144803 -2.817379 ESP Fit Center 1849 is at 5.808139 0.573936 -2.817379 ESP Fit Center 1850 is at 5.578317 0.945112 -2.817379 ESP Fit Center 1851 is at 5.229929 1.208202 -2.817379 ESP Fit Center 1852 is at 4.810028 1.327675 -2.817379 ESP Fit Center 1853 is at 4.375324 1.287393 -2.817379 ESP Fit Center 1854 is at 3.690412 0.770172 -2.817379 ESP Fit Center 1855 is at 3.532706 0.363086 -2.817379 ESP Fit Center 1856 is at 3.532706 -0.073481 -2.817379 ESP Fit Center 1857 is at 3.690412 -0.480567 -2.817379 ESP Fit Center 1858 is at 3.984525 -0.803193 -2.817379 ESP Fit Center 1859 is at 4.375324 -0.997788 -2.817379 ESP Fit Center 1860 is at 4.810028 -1.038069 -2.817379 ESP Fit Center 1861 is at 5.229929 -0.918597 -2.817379 ESP Fit Center 1862 is at 5.578317 -0.655507 -2.817379 ESP Fit Center 1863 is at 5.808139 -0.284331 -2.817379 ESP Fit Center 1864 is at 5.540419 0.144803 -3.084362 ESP Fit Center 1865 is at 5.427880 0.564803 -3.084362 ESP Fit Center 1866 is at 5.120419 0.872264 -3.084362 ESP Fit Center 1867 is at 4.700419 0.984803 -3.084362 ESP Fit Center 1868 is at 4.280419 0.872264 -3.084362 ESP Fit Center 1869 is at 3.972958 0.564803 -3.084362 ESP Fit Center 1870 is at 3.860419 0.144803 -3.084362 ESP Fit Center 1871 is at 3.972958 -0.275197 -3.084362 ESP Fit Center 1872 is at 4.280419 -0.582659 -3.084362 ESP Fit Center 1873 is at 4.700419 -0.695197 -3.084362 ESP Fit Center 1874 is at 5.120419 -0.582659 -3.084362 ESP Fit Center 1875 is at 5.427880 -0.275197 -3.084362 ESP Fit Center 1876 is at 5.135235 0.144803 -3.252195 ESP Fit Center 1877 is at 4.917827 0.521364 -3.252195 ESP Fit Center 1878 is at 4.483011 0.521364 -3.252195 ESP Fit Center 1879 is at 4.265603 0.144803 -3.252195 ESP Fit Center 1880 is at 4.483011 -0.231759 -3.252195 ESP Fit Center 1881 is at 4.917827 -0.231759 -3.252195 ESP Fit Center 1882 is at 4.700419 0.144803 -3.309439 ESP Fit Center 1883 is at 8.004795 -0.858317 1.804639 ESP Fit Center 1884 is at 7.897989 -0.459715 1.804639 ESP Fit Center 1885 is at 7.897989 -1.256919 1.804639 ESP Fit Center 1886 is at 8.359650 -0.858317 1.599763 ESP Fit Center 1887 is at 8.281854 -0.442145 1.599763 ESP Fit Center 1888 is at 8.058973 -0.082180 1.599763 ESP Fit Center 1889 is at 7.721108 0.172964 1.599763 ESP Fit Center 1890 is at 7.721108 -1.889598 1.599763 ESP Fit Center 1891 is at 8.058973 -1.634454 1.599763 ESP Fit Center 1892 is at 8.281854 -1.274488 1.599763 ESP Fit Center 1893 is at 8.664155 -0.858317 1.325586 ESP Fit Center 1894 is at 8.605154 -0.447955 1.325586 ESP Fit Center 1895 is at 8.432930 -0.070839 1.325586 ESP Fit Center 1896 is at 8.161437 0.242481 1.325586 ESP Fit Center 1897 is at 7.812669 0.466620 1.325586 ESP Fit Center 1898 is at 7.812669 -2.183254 1.325586 ESP Fit Center 1899 is at 8.161437 -1.959114 1.325586 ESP Fit Center 1900 is at 8.432930 -1.645795 1.325586 ESP Fit Center 1901 is at 8.605154 -1.268678 1.325586 ESP Fit Center 1902 is at 8.905001 -0.858317 0.994090 ESP Fit Center 1903 is at 8.851673 -0.436188 0.994090 ESP Fit Center 1904 is at 8.695042 -0.040583 0.994090 ESP Fit Center 1905 is at 8.444949 0.303640 0.994090 ESP Fit Center 1906 is at 8.117108 0.574854 0.994090 ESP Fit Center 1907 is at 7.732119 0.756016 0.994090 ESP Fit Center 1908 is at 7.732119 -2.472649 0.994090 ESP Fit Center 1909 is at 8.117108 -2.291487 0.994090 ESP Fit Center 1910 is at 8.444949 -2.020274 0.994090 ESP Fit Center 1911 is at 8.695042 -1.676050 0.994090 ESP Fit Center 1912 is at 8.851673 -1.280445 0.994090 ESP Fit Center 1913 is at 9.071662 -0.858317 0.619763 ESP Fit Center 1914 is at 9.024925 -0.443522 0.619763 ESP Fit Center 1915 is at 8.887060 -0.049527 0.619763 ESP Fit Center 1916 is at 8.664980 0.303912 0.619763 ESP Fit Center 1917 is at 8.369820 0.599072 0.619763 ESP Fit Center 1918 is at 8.016381 0.821153 0.619763 ESP Fit Center 1919 is at 7.622385 0.959018 0.619763 ESP Fit Center 1920 is at 7.622385 -2.675651 0.619763 ESP Fit Center 1921 is at 8.016381 -2.537786 0.619763 ESP Fit Center 1922 is at 8.369820 -2.315706 0.619763 ESP Fit Center 1923 is at 8.664980 -2.020546 0.619763 ESP Fit Center 1924 is at 8.887060 -1.667107 0.619763 ESP Fit Center 1925 is at 9.024925 -1.273112 0.619763 ESP Fit Center 1926 is at 9.156854 -0.858317 0.218965 ESP Fit Center 1927 is at 9.111281 -0.439283 0.218965 ESP Fit Center 1928 is at 8.976694 -0.039842 0.218965 ESP Fit Center 1929 is at 8.759385 0.321327 0.218965 ESP Fit Center 1930 is at 8.469517 0.627337 0.218965 ESP Fit Center 1931 is at 8.120642 0.863881 0.218965 ESP Fit Center 1932 is at 7.729074 1.019896 0.218965 ESP Fit Center 1933 is at 7.729074 -2.736529 0.218965 ESP Fit Center 1934 is at 8.120642 -2.580514 0.218965 ESP Fit Center 1935 is at 8.469517 -2.343971 0.218965 ESP Fit Center 1936 is at 8.759385 -2.037960 0.218965 ESP Fit Center 1937 is at 8.976694 -1.676791 0.218965 ESP Fit Center 1938 is at 9.111281 -1.277351 0.218965 ESP Fit Center 1939 is at 9.156854 -0.858317 -0.190786 ESP Fit Center 1940 is at 9.111281 -0.439283 -0.190786 ESP Fit Center 1941 is at 8.976694 -0.039842 -0.190786 ESP Fit Center 1942 is at 8.759385 0.321327 -0.190786 ESP Fit Center 1943 is at 8.469517 0.627337 -0.190786 ESP Fit Center 1944 is at 8.120642 0.863881 -0.190786 ESP Fit Center 1945 is at 7.729074 1.019896 -0.190786 ESP Fit Center 1946 is at 7.313122 1.088087 -0.190786 ESP Fit Center 1947 is at 7.729074 -2.736529 -0.190786 ESP Fit Center 1948 is at 8.120642 -2.580514 -0.190786 ESP Fit Center 1949 is at 8.469517 -2.343971 -0.190786 ESP Fit Center 1950 is at 8.759385 -2.037960 -0.190786 ESP Fit Center 1951 is at 8.976694 -1.676791 -0.190786 ESP Fit Center 1952 is at 9.111281 -1.277351 -0.190786 ESP Fit Center 1953 is at 9.071662 -0.858317 -0.591584 ESP Fit Center 1954 is at 9.024925 -0.443522 -0.591584 ESP Fit Center 1955 is at 8.887060 -0.049527 -0.591584 ESP Fit Center 1956 is at 8.664980 0.303912 -0.591584 ESP Fit Center 1957 is at 8.369820 0.599072 -0.591584 ESP Fit Center 1958 is at 8.016381 0.821153 -0.591584 ESP Fit Center 1959 is at 7.622385 0.959018 -0.591584 ESP Fit Center 1960 is at 7.207591 1.005754 -0.591584 ESP Fit Center 1961 is at 7.622385 -2.675651 -0.591584 ESP Fit Center 1962 is at 8.016381 -2.537786 -0.591584 ESP Fit Center 1963 is at 8.369820 -2.315706 -0.591584 ESP Fit Center 1964 is at 8.664980 -2.020546 -0.591584 ESP Fit Center 1965 is at 8.887060 -1.667107 -0.591584 ESP Fit Center 1966 is at 9.024925 -1.273112 -0.591584 ESP Fit Center 1967 is at 8.905001 -0.858317 -0.965910 ESP Fit Center 1968 is at 8.851673 -0.436188 -0.965910 ESP Fit Center 1969 is at 8.695042 -0.040583 -0.965910 ESP Fit Center 1970 is at 8.444949 0.303640 -0.965910 ESP Fit Center 1971 is at 8.117108 0.574854 -0.965910 ESP Fit Center 1972 is at 7.732119 0.756016 -0.965910 ESP Fit Center 1973 is at 7.314172 0.835744 -0.965910 ESP Fit Center 1974 is at 7.314172 -2.552377 -0.965910 ESP Fit Center 1975 is at 7.732119 -2.472649 -0.965910 ESP Fit Center 1976 is at 8.117108 -2.291487 -0.965910 ESP Fit Center 1977 is at 8.444949 -2.020274 -0.965910 ESP Fit Center 1978 is at 8.695042 -1.676050 -0.965910 ESP Fit Center 1979 is at 8.851673 -1.280445 -0.965910 ESP Fit Center 1980 is at 8.664155 -0.858317 -1.297406 ESP Fit Center 1981 is at 8.605154 -0.447955 -1.297406 ESP Fit Center 1982 is at 8.432930 -0.070839 -1.297406 ESP Fit Center 1983 is at 8.161437 0.242481 -1.297406 ESP Fit Center 1984 is at 7.812669 0.466620 -1.297406 ESP Fit Center 1985 is at 7.414881 0.583421 -1.297406 ESP Fit Center 1986 is at 7.414881 -2.300055 -1.297406 ESP Fit Center 1987 is at 7.812669 -2.183254 -1.297406 ESP Fit Center 1988 is at 8.161437 -1.959114 -1.297406 ESP Fit Center 1989 is at 8.432930 -1.645795 -1.297406 ESP Fit Center 1990 is at 8.605154 -1.268678 -1.297406 ESP Fit Center 1991 is at 8.359650 -0.858317 -1.571584 ESP Fit Center 1992 is at 8.281854 -0.442145 -1.571584 ESP Fit Center 1993 is at 8.058973 -0.082180 -1.571584 ESP Fit Center 1994 is at 7.721108 0.172964 -1.571584 ESP Fit Center 1995 is at 7.313889 0.288828 -1.571584 ESP Fit Center 1996 is at 7.313889 -2.005461 -1.571584 ESP Fit Center 1997 is at 7.721108 -1.889598 -1.571584 ESP Fit Center 1998 is at 8.058973 -1.634454 -1.571584 ESP Fit Center 1999 is at 8.281854 -1.274488 -1.571584 ESP Fit Center 2000 is at 8.004795 -0.858317 -1.776459 ESP Fit Center 2001 is at 7.897989 -0.459715 -1.776459 ESP Fit Center 2002 is at 7.606193 -0.167918 -1.776459 ESP Fit Center 2003 is at 7.207591 -0.061113 -1.776459 ESP Fit Center 2004 is at 7.207591 -1.655521 -1.776459 ESP Fit Center 2005 is at 7.606193 -1.548715 -1.776459 ESP Fit Center 2006 is at 7.897989 -1.256919 -1.776459 ESP Fit Center 2007 is at 7.615098 -0.858317 -1.903080 ESP Fit Center 2008 is at 7.411344 -0.505405 -1.903080 ESP Fit Center 2009 is at 7.003837 -0.505405 -1.903080 ESP Fit Center 2010 is at 7.003837 -1.211228 -1.903080 ESP Fit Center 2011 is at 7.411344 -1.211228 -1.903080 ESP Fit Center 2012 is at 7.207591 -0.858317 -1.945910 ESP Fit Center 2013 is at 4.885358 -2.620114 1.912425 ESP Fit Center 2014 is at 4.291908 -2.267203 1.785805 ESP Fit Center 2015 is at 4.398713 -2.665805 1.785805 ESP Fit Center 2016 is at 4.690509 -2.957602 1.785805 ESP Fit Center 2017 is at 5.089111 -3.064407 1.785805 ESP Fit Center 2018 is at 5.487713 -2.957602 1.785805 ESP Fit Center 2019 is at 3.956668 -2.055512 1.580929 ESP Fit Center 2020 is at 3.956668 -2.478893 1.580929 ESP Fit Center 2021 is at 4.109611 -2.873684 1.580929 ESP Fit Center 2022 is at 4.394841 -3.186566 1.580929 ESP Fit Center 2023 is at 4.773835 -3.375283 1.580929 ESP Fit Center 2024 is at 5.195410 -3.414347 1.580929 ESP Fit Center 2025 is at 3.632548 -2.267203 1.306752 ESP Fit Center 2026 is at 3.691549 -2.677564 1.306752 ESP Fit Center 2027 is at 3.863772 -3.054681 1.306752 ESP Fit Center 2028 is at 4.135265 -3.368000 1.306752 ESP Fit Center 2029 is at 4.484033 -3.592140 1.306752 ESP Fit Center 2030 is at 4.881821 -3.708941 1.306752 ESP Fit Center 2031 is at 3.405086 -2.054461 0.975256 ESP Fit Center 2032 is at 3.405086 -2.479945 0.975256 ESP Fit Center 2033 is at 3.510900 -2.892061 0.975256 ESP Fit Center 2034 is at 3.715878 -3.264915 0.975256 ESP Fit Center 2035 is at 4.007142 -3.575080 0.975256 ESP Fit Center 2036 is at 4.366389 -3.803065 0.975256 ESP Fit Center 2037 is at 4.771048 -3.934547 0.975256 ESP Fit Center 2038 is at 3.271777 -1.852408 0.600929 ESP Fit Center 2039 is at 3.225041 -2.267203 0.600929 ESP Fit Center 2040 is at 3.271777 -2.681998 0.600929 ESP Fit Center 2041 is at 3.409642 -3.075993 0.600929 ESP Fit Center 2042 is at 3.631722 -3.429432 0.600929 ESP Fit Center 2043 is at 3.926882 -3.724592 0.600929 ESP Fit Center 2044 is at 4.280321 -3.946673 0.600929 ESP Fit Center 2045 is at 3.241886 -1.644800 0.200131 ESP Fit Center 2046 is at 3.151275 -2.056450 0.200131 ESP Fit Center 2047 is at 3.151275 -2.477955 0.200131 ESP Fit Center 2048 is at 3.241886 -2.889605 0.200131 ESP Fit Center 2049 is at 3.418871 -3.272153 0.200131 ESP Fit Center 2050 is at 3.673955 -3.607710 0.200131 ESP Fit Center 2051 is at 3.995210 -3.880586 0.200131 ESP Fit Center 2052 is at 4.367615 -4.078023 0.200131 ESP Fit Center 2053 is at 3.241886 -1.644800 -0.209620 ESP Fit Center 2054 is at 3.151275 -2.056450 -0.209620 ESP Fit Center 2055 is at 3.151275 -2.477955 -0.209620 ESP Fit Center 2056 is at 3.241886 -2.889605 -0.209620 ESP Fit Center 2057 is at 3.418871 -3.272153 -0.209620 ESP Fit Center 2058 is at 3.673955 -3.607710 -0.209620 ESP Fit Center 2059 is at 3.995210 -3.880586 -0.209620 ESP Fit Center 2060 is at 4.367615 -4.078023 -0.209620 ESP Fit Center 2061 is at 3.409642 -1.458413 -0.610418 ESP Fit Center 2062 is at 3.271777 -1.852408 -0.610418 ESP Fit Center 2063 is at 3.225041 -2.267203 -0.610418 ESP Fit Center 2064 is at 3.271777 -2.681998 -0.610418 ESP Fit Center 2065 is at 3.409642 -3.075993 -0.610418 ESP Fit Center 2066 is at 3.631722 -3.429432 -0.610418 ESP Fit Center 2067 is at 3.926882 -3.724592 -0.610418 ESP Fit Center 2068 is at 4.280321 -3.946673 -0.610418 ESP Fit Center 2069 is at 3.510900 -1.642345 -0.984744 ESP Fit Center 2070 is at 3.405086 -2.054461 -0.984744 ESP Fit Center 2071 is at 3.405086 -2.479945 -0.984744 ESP Fit Center 2072 is at 3.510900 -2.892061 -0.984744 ESP Fit Center 2073 is at 3.715878 -3.264915 -0.984744 ESP Fit Center 2074 is at 4.007142 -3.575080 -0.984744 ESP Fit Center 2075 is at 4.366389 -3.803065 -0.984744 ESP Fit Center 2076 is at 3.863772 -1.479725 -1.316240 ESP Fit Center 2077 is at 3.691549 -1.856841 -1.316240 ESP Fit Center 2078 is at 3.632548 -2.267203 -1.316240 ESP Fit Center 2079 is at 3.691549 -2.677564 -1.316240 ESP Fit Center 2080 is at 3.863772 -3.054681 -1.316240 ESP Fit Center 2081 is at 4.135265 -3.368000 -1.316240 ESP Fit Center 2082 is at 4.484033 -3.592140 -1.316240 ESP Fit Center 2083 is at 4.881821 -3.708941 -1.316240 ESP Fit Center 2084 is at 4.109611 -1.660722 -1.590418 ESP Fit Center 2085 is at 3.956668 -2.055512 -1.590418 ESP Fit Center 2086 is at 3.956668 -2.478893 -1.590418 ESP Fit Center 2087 is at 4.109611 -2.873684 -1.590418 ESP Fit Center 2088 is at 4.394841 -3.186566 -1.590418 ESP Fit Center 2089 is at 4.773835 -3.375283 -1.590418 ESP Fit Center 2090 is at 5.195410 -3.414347 -1.590418 ESP Fit Center 2091 is at 5.886315 -2.267203 -1.795294 ESP Fit Center 2092 is at 4.398713 -1.868601 -1.795294 ESP Fit Center 2093 is at 4.291908 -2.267203 -1.795294 ESP Fit Center 2094 is at 4.398713 -2.665805 -1.795294 ESP Fit Center 2095 is at 4.690509 -2.957602 -1.795294 ESP Fit Center 2096 is at 5.089111 -3.064407 -1.795294 ESP Fit Center 2097 is at 5.487713 -2.957602 -1.795294 ESP Fit Center 2098 is at 5.779510 -2.665805 -1.795294 ESP Fit Center 2099 is at 5.496618 -2.267203 -1.921914 ESP Fit Center 2100 is at 4.885358 -1.914291 -1.921914 ESP Fit Center 2101 is at 4.681604 -2.267203 -1.921914 ESP Fit Center 2102 is at 4.885358 -2.620114 -1.921914 ESP Fit Center 2103 is at 5.292865 -2.620114 -1.921914 ESP Fit Center 2104 is at 5.089111 -2.267203 -1.964744 ESP Fit Center 2105 is at 5.276643 -0.234048 3.770296 ESP Fit Center 2106 is at 5.072890 -0.586959 3.770296 ESP Fit Center 2107 is at 5.276643 -0.939870 3.770296 ESP Fit Center 2108 is at 5.480397 0.210245 3.643675 ESP Fit Center 2109 is at 5.081795 0.103440 3.643675 ESP Fit Center 2110 is at 4.789998 -0.188357 3.643675 ESP Fit Center 2111 is at 4.683193 -0.586959 3.643675 ESP Fit Center 2112 is at 4.789998 -0.985561 3.643675 ESP Fit Center 2113 is at 5.081795 -1.277358 3.643675 ESP Fit Center 2114 is at 5.480397 -1.384163 3.643675 ESP Fit Center 2115 is at 5.586696 0.560186 3.438800 ESP Fit Center 2116 is at 5.165121 0.521121 3.438800 ESP Fit Center 2117 is at 4.786126 0.332404 3.438800 ESP Fit Center 2118 is at 4.500897 0.019522 3.438800 ESP Fit Center 2119 is at 4.347954 -0.375269 3.438800 ESP Fit Center 2120 is at 4.347954 -0.798649 3.438800 ESP Fit Center 2121 is at 4.500897 -1.193440 3.438800 ESP Fit Center 2122 is at 4.786126 -1.506322 3.438800 ESP Fit Center 2123 is at 5.165121 -1.695039 3.438800 ESP Fit Center 2124 is at 5.586696 -1.734104 3.438800 ESP Fit Center 2125 is at 5.687688 0.854779 3.164622 ESP Fit Center 2126 is at 5.273106 0.854779 3.164622 ESP Fit Center 2127 is at 4.875318 0.737978 3.164622 ESP Fit Center 2128 is at 4.526550 0.513838 3.164622 ESP Fit Center 2129 is at 4.255057 0.200519 3.164622 ESP Fit Center 2130 is at 4.082834 -0.176598 3.164622 ESP Fit Center 2131 is at 4.023833 -0.586959 3.164622 ESP Fit Center 2132 is at 4.082834 -0.997321 3.164622 ESP Fit Center 2133 is at 4.255057 -1.374437 3.164622 ESP Fit Center 2134 is at 4.526550 -1.687757 3.164622 ESP Fit Center 2135 is at 4.875318 -1.911896 3.164622 ESP Fit Center 2136 is at 5.273106 -2.028697 3.164622 ESP Fit Center 2137 is at 5.687688 -2.028697 3.164622 ESP Fit Center 2138 is at 5.586978 1.107101 2.833126 ESP Fit Center 2139 is at 5.162334 1.080385 2.833126 ESP Fit Center 2140 is at 4.757675 0.948903 2.833126 ESP Fit Center 2141 is at 4.398427 0.720918 2.833126 ESP Fit Center 2142 is at 4.107164 0.410753 2.833126 ESP Fit Center 2143 is at 3.902185 0.037899 2.833126 ESP Fit Center 2144 is at 3.796372 -0.374217 2.833126 ESP Fit Center 2145 is at 3.796372 -0.799701 2.833126 ESP Fit Center 2146 is at 3.902185 -1.211817 2.833126 ESP Fit Center 2147 is at 4.107164 -1.584672 2.833126 ESP Fit Center 2148 is at 4.398427 -1.894836 2.833126 ESP Fit Center 2149 is at 4.757675 -2.122821 2.833126 ESP Fit Center 2150 is at 5.162334 -2.254303 2.833126 ESP Fit Center 2151 is at 5.586978 -2.281019 2.833126 ESP Fit Center 2152 is at 6.004925 -2.201292 2.833126 ESP Fit Center 2153 is at 5.895192 1.230376 2.458800 ESP Fit Center 2154 is at 5.480397 1.277112 2.458800 ESP Fit Center 2155 is at 3.800927 0.221831 2.458800 ESP Fit Center 2156 is at 3.663062 -0.172164 2.458800 ESP Fit Center 2157 is at 3.616326 -0.586959 2.458800 ESP Fit Center 2158 is at 3.663062 -1.001754 2.458800 ESP Fit Center 2159 is at 3.800927 -1.395749 2.458800 ESP Fit Center 2160 is at 4.023008 -1.749188 2.458800 ESP Fit Center 2161 is at 4.318168 -2.044348 2.458800 ESP Fit Center 2162 is at 4.671607 -2.266429 2.458800 ESP Fit Center 2163 is at 5.065602 -2.404294 2.458800 ESP Fit Center 2164 is at 5.480397 -2.451030 2.458800 ESP Fit Center 2165 is at 5.895192 -2.404294 2.458800 ESP Fit Center 2166 is at 6.289187 -2.266429 2.458800 ESP Fit Center 2167 is at 6.001880 1.291253 2.058002 ESP Fit Center 2168 is at 5.585928 1.359445 2.058002 ESP Fit Center 2169 is at 3.633172 0.035444 2.058002 ESP Fit Center 2170 is at 3.542561 -0.376207 2.058002 ESP Fit Center 2171 is at 3.542561 -0.797711 2.058002 ESP Fit Center 2172 is at 3.633172 -1.209362 2.058002 ESP Fit Center 2173 is at 3.810157 -1.591909 2.058002 ESP Fit Center 2174 is at 4.065241 -1.927466 2.058002 ESP Fit Center 2175 is at 4.386496 -2.200343 2.058002 ESP Fit Center 2176 is at 4.758900 -2.397779 2.058002 ESP Fit Center 2177 is at 6.001880 1.291253 1.648250 ESP Fit Center 2178 is at 3.542561 -0.376207 1.648250 ESP Fit Center 2179 is at 3.542561 -0.797711 1.648250 ESP Fit Center 2180 is at 3.633172 -1.209362 1.648250 ESP Fit Center 2181 is at 6.289673 -0.511505 4.026856 ESP Fit Center 2182 is at 6.724489 -0.511505 3.969611 ESP Fit Center 2183 is at 6.507081 -0.134943 3.969611 ESP Fit Center 2184 is at 6.072265 -0.134943 3.969611 ESP Fit Center 2185 is at 5.854857 -0.511505 3.969611 ESP Fit Center 2186 is at 6.072265 -0.888067 3.969611 ESP Fit Center 2187 is at 6.507081 -0.888067 3.969611 ESP Fit Center 2188 is at 7.129673 -0.511505 3.801779 ESP Fit Center 2189 is at 7.017135 -0.091505 3.801779 ESP Fit Center 2190 is at 6.709673 0.215956 3.801779 ESP Fit Center 2191 is at 6.289673 0.328495 3.801779 ESP Fit Center 2192 is at 5.869673 0.215956 3.801779 ESP Fit Center 2193 is at 5.562212 -0.091505 3.801779 ESP Fit Center 2194 is at 5.562212 -0.931505 3.801779 ESP Fit Center 2195 is at 5.869673 -1.238966 3.801779 ESP Fit Center 2196 is at 6.289673 -1.351505 3.801779 ESP Fit Center 2197 is at 6.709673 -1.238966 3.801779 ESP Fit Center 2198 is at 7.017135 -0.931505 3.801779 ESP Fit Center 2199 is at 7.477613 -0.511505 3.534795 ESP Fit Center 2200 is at 7.397394 -0.082372 3.534795 ESP Fit Center 2201 is at 7.167571 0.288804 3.534795 ESP Fit Center 2202 is at 6.819183 0.551895 3.534795 ESP Fit Center 2203 is at 6.399283 0.671367 3.534795 ESP Fit Center 2204 is at 5.964578 0.631085 3.534795 ESP Fit Center 2205 is at 5.573780 0.436491 3.534795 ESP Fit Center 2206 is at 5.964578 -1.654096 3.534795 ESP Fit Center 2207 is at 6.399283 -1.694377 3.534795 ESP Fit Center 2208 is at 6.819183 -1.574905 3.534795 ESP Fit Center 2209 is at 7.167571 -1.311815 3.534795 ESP Fit Center 2210 is at 7.397394 -0.940638 3.534795 ESP Fit Center 2211 is at 7.744596 -0.511505 3.186856 ESP Fit Center 2212 is at 7.679958 -0.082659 3.186856 ESP Fit Center 2213 is at 7.491787 0.308082 3.186856 ESP Fit Center 2214 is at 7.196803 0.625999 3.186856 ESP Fit Center 2215 is at 6.821216 0.842844 3.186856 ESP Fit Center 2216 is at 6.398400 0.939349 3.186856 ESP Fit Center 2217 is at 5.965923 0.906940 3.186856 ESP Fit Center 2218 is at 6.398400 -1.962360 3.186856 ESP Fit Center 2219 is at 6.821216 -1.865854 3.186856 ESP Fit Center 2220 is at 7.196803 -1.649010 3.186856 ESP Fit Center 2221 is at 7.491787 -1.331092 3.186856 ESP Fit Center 2222 is at 7.679958 -0.940351 3.186856 ESP Fit Center 2223 is at 7.912429 -0.511505 2.781672 ESP Fit Center 2224 is at 7.857135 -0.091505 2.781672 ESP Fit Center 2225 is at 7.695021 0.299873 2.781672 ESP Fit Center 2226 is at 7.437135 0.635956 2.781672 ESP Fit Center 2227 is at 7.101051 0.893842 2.781672 ESP Fit Center 2228 is at 6.709673 1.055956 2.781672 ESP Fit Center 2229 is at 6.289673 1.111250 2.781672 ESP Fit Center 2230 is at 6.289673 -2.134261 2.781672 ESP Fit Center 2231 is at 6.709673 -2.078966 2.781672 ESP Fit Center 2232 is at 7.101051 -1.916853 2.781672 ESP Fit Center 2233 is at 7.437135 -1.658966 2.781672 ESP Fit Center 2234 is at 7.695021 -1.322883 2.781672 ESP Fit Center 2235 is at 7.857135 -0.931505 2.781672 ESP Fit Center 2236 is at 7.969673 -0.511505 2.346856 ESP Fit Center 2237 is at 7.916893 -0.093706 2.346856 ESP Fit Center 2238 is at 7.761869 0.297841 2.346856 ESP Fit Center 2239 is at 7.514341 0.638534 2.346856 ESP Fit Center 2240 is at 7.189862 0.906966 2.346856 ESP Fit Center 2241 is at 6.808822 1.086270 2.346856 ESP Fit Center 2242 is at 6.395161 1.165180 2.346856 ESP Fit Center 2243 is at 6.808822 -2.109280 2.346856 ESP Fit Center 2244 is at 7.189862 -1.929976 2.346856 ESP Fit Center 2245 is at 7.514341 -1.661544 2.346856 ESP Fit Center 2246 is at 7.761869 -1.320851 2.346856 ESP Fit Center 2247 is at 7.916893 -0.929304 2.346856 ESP Fit Center 2248 is at 7.912429 -0.511505 1.912040 ESP Fit Center 2249 is at 7.857135 -0.091505 1.912040 ESP Fit Center 2250 is at 7.695021 0.299873 1.912040 ESP Fit Center 2251 is at 7.437135 0.635956 1.912040 ESP Fit Center 2252 is at 7.101051 0.893842 1.912040 ESP Fit Center 2253 is at 6.709673 1.055956 1.912040 ESP Fit Center 2254 is at 7.695021 -1.322883 1.912040 ESP Fit Center 2255 is at 7.857135 -0.931505 1.912040 ESP Fit Center 2256 is at 5.505349 -3.352428 1.581974 ESP Fit Center 2257 is at 5.940165 -3.352428 1.581974 ESP Fit Center 2258 is at 5.302757 -3.703328 1.414142 ESP Fit Center 2259 is at 5.722757 -3.815867 1.414142 ESP Fit Center 2260 is at 6.142757 -3.703328 1.414142 ESP Fit Center 2261 is at 6.450218 -3.395867 1.414142 ESP Fit Center 2262 is at 6.910697 -2.975867 1.147158 ESP Fit Center 2263 is at 5.006864 -3.923863 1.147158 ESP Fit Center 2264 is at 5.397662 -4.118457 1.147158 ESP Fit Center 2265 is at 5.832366 -4.158739 1.147158 ESP Fit Center 2266 is at 6.252267 -4.039266 1.147158 ESP Fit Center 2267 is at 6.600655 -3.776176 1.147158 ESP Fit Center 2268 is at 6.830478 -3.405000 1.147158 ESP Fit Center 2269 is at 7.177680 -2.975867 0.799219 ESP Fit Center 2270 is at 4.995296 -4.235867 0.799219 ESP Fit Center 2271 is at 5.399006 -4.394311 0.799219 ESP Fit Center 2272 is at 5.831484 -4.426721 0.799219 ESP Fit Center 2273 is at 6.254300 -4.330216 0.799219 ESP Fit Center 2274 is at 6.629887 -4.113371 0.799219 ESP Fit Center 2275 is at 6.924871 -3.795454 0.799219 ESP Fit Center 2276 is at 7.113042 -3.404713 0.799219 ESP Fit Center 2277 is at 7.345513 -2.975867 0.394035 ESP Fit Center 2278 is at 4.575296 -4.123328 0.394035 ESP Fit Center 2279 is at 4.911379 -4.381214 0.394035 ESP Fit Center 2280 is at 5.302757 -4.543328 0.394035 ESP Fit Center 2281 is at 5.722757 -4.598622 0.394035 ESP Fit Center 2282 is at 6.142757 -4.543328 0.394035 ESP Fit Center 2283 is at 6.534135 -4.381214 0.394035 ESP Fit Center 2284 is at 6.870218 -4.123328 0.394035 ESP Fit Center 2285 is at 7.128105 -3.787244 0.394035 ESP Fit Center 2286 is at 7.290218 -3.395867 0.394035 ESP Fit Center 2287 is at 7.402757 -2.975867 -0.040781 ESP Fit Center 2288 is at 4.651885 -4.270329 -0.040781 ESP Fit Center 2289 is at 5.007448 -4.495976 -0.040781 ESP Fit Center 2290 is at 5.407957 -4.626109 -0.040781 ESP Fit Center 2291 is at 5.828245 -4.652552 -0.040781 ESP Fit Center 2292 is at 6.241906 -4.573642 -0.040781 ESP Fit Center 2293 is at 6.622946 -4.394338 -0.040781 ESP Fit Center 2294 is at 6.947424 -4.125906 -0.040781 ESP Fit Center 2295 is at 7.194952 -3.785213 -0.040781 ESP Fit Center 2296 is at 7.349977 -3.393666 -0.040781 ESP Fit Center 2297 is at 7.345513 -2.975867 -0.475597 ESP Fit Center 2298 is at 4.575296 -4.123328 -0.475597 ESP Fit Center 2299 is at 4.911379 -4.381214 -0.475597 ESP Fit Center 2300 is at 5.302757 -4.543328 -0.475597 ESP Fit Center 2301 is at 5.722757 -4.598622 -0.475597 ESP Fit Center 2302 is at 6.142757 -4.543328 -0.475597 ESP Fit Center 2303 is at 6.534135 -4.381214 -0.475597 ESP Fit Center 2304 is at 6.870218 -4.123328 -0.475597 ESP Fit Center 2305 is at 7.128105 -3.787244 -0.475597 ESP Fit Center 2306 is at 7.290218 -3.395867 -0.475597 ESP Fit Center 2307 is at 7.177680 -2.975867 -0.880781 ESP Fit Center 2308 is at 4.995296 -4.235867 -0.880781 ESP Fit Center 2309 is at 5.399006 -4.394311 -0.880781 ESP Fit Center 2310 is at 5.831484 -4.426721 -0.880781 ESP Fit Center 2311 is at 6.254300 -4.330216 -0.880781 ESP Fit Center 2312 is at 6.629887 -4.113371 -0.880781 ESP Fit Center 2313 is at 6.924871 -3.795454 -0.880781 ESP Fit Center 2314 is at 7.113042 -3.404713 -0.880781 ESP Fit Center 2315 is at 6.910697 -2.975867 -1.228720 ESP Fit Center 2316 is at 5.006864 -3.923863 -1.228720 ESP Fit Center 2317 is at 5.397662 -4.118457 -1.228720 ESP Fit Center 2318 is at 5.832366 -4.158739 -1.228720 ESP Fit Center 2319 is at 6.252267 -4.039266 -1.228720 ESP Fit Center 2320 is at 6.600655 -3.776176 -1.228720 ESP Fit Center 2321 is at 6.830478 -3.405000 -1.228720 ESP Fit Center 2322 is at 6.562757 -2.975867 -1.495704 ESP Fit Center 2323 is at 6.450218 -2.555867 -1.495704 ESP Fit Center 2324 is at 5.302757 -3.703328 -1.495704 ESP Fit Center 2325 is at 5.722757 -3.815867 -1.495704 ESP Fit Center 2326 is at 6.142757 -3.703328 -1.495704 ESP Fit Center 2327 is at 6.450218 -3.395867 -1.495704 ESP Fit Center 2328 is at 6.157573 -2.975867 -1.663536 ESP Fit Center 2329 is at 5.505349 -3.352428 -1.663536 ESP Fit Center 2330 is at 5.940165 -3.352428 -1.663536 ESP Fit Center 2331 is at 5.722757 -2.975867 -1.720781 ESP Fit Center 2332 is at -6.195169 1.425302 -1.050107 ESP Fit Center 2333 is at -6.196796 1.184905 -1.392797 ESP Fit Center 2334 is at -6.617186 1.110779 -1.392797 ESP Fit Center 2335 is at -7.894139 -1.389996 2.353254 ESP Fit Center 2336 is at -7.992584 -1.805365 2.353254 ESP Fit Center 2337 is at -7.992584 -2.232240 2.353254 ESP Fit Center 2338 is at -7.428168 -3.356084 2.353254 ESP Fit Center 2339 is at -7.085762 -3.610996 2.353254 ESP Fit Center 2340 is at -6.693798 -3.780072 2.353254 ESP Fit Center 2341 is at -6.273408 -3.854199 2.353254 ESP Fit Center 2342 is at -5.847255 -3.829378 2.353254 ESP Fit Center 2343 is at -5.438313 -3.706949 2.353254 ESP Fit Center 2344 is at -4.088047 -2.018802 2.010564 ESP Fit Center 2345 is at -7.081850 -3.884854 2.010564 ESP Fit Center 2346 is at -6.687480 -4.030913 2.010564 ESP Fit Center 2347 is at -6.271781 -4.094596 2.010564 ESP Fit Center 2348 is at -5.851772 -4.073295 2.010564 ESP Fit Center 2349 is at -5.444648 -3.967884 2.010564 ESP Fit Center 2350 is at -5.067077 -3.782676 2.010564 ESP Fit Center 2351 is at -4.734517 -3.525256 2.010564 ESP Fit Center 2352 is at -4.460583 -3.206161 2.010564 ESP Fit Center 2353 is at -4.256490 -2.838456 2.010564 ESP Fit Center 2354 is at -4.130594 -2.437194 2.010564 ESP Fit Center 2355 is at -3.911246 -2.018802 1.631412 ESP Fit Center 2356 is at -6.904132 -4.150027 1.631412 ESP Fit Center 2357 is at -6.487466 -4.251109 1.631412 ESP Fit Center 2358 is at -6.059199 -4.271510 1.631412 ESP Fit Center 2359 is at -5.634810 -4.210492 1.631412 ESP Fit Center 2360 is at -3.952001 -2.445614 1.631412 ESP Fit Center 2361 is at -6.692445 -4.323082 1.227319 ESP Fit Center 2362 is at -6.272548 -4.379961 1.227319 ESP Fit Center 2363 is at -5.849243 -4.360950 1.227319 ESP Fit Center 2364 is at -6.583264 -4.382341 0.810564 ESP Fit Center 2365 is at -6.166508 -4.418802 0.810564 ESP Fit Center 2366 is at -6.692445 -4.323082 0.393808 ESP Fit Center 2367 is at -6.487466 -4.251109 -0.010285 ESP Fit Center 2368 is at -6.687480 -4.030913 -0.389436 ESP Fit Center 2369 is at -6.693798 -3.780072 -0.732127 ESP Fit Center 2370 is at -6.683124 -3.472419 -1.027943 ESP Fit Center 2371 is at -7.085762 -2.790148 -1.267897 ESP Fit Center 2372 is at -6.766508 -3.058033 -1.267897 ESP Fit Center 2373 is at -6.374886 -3.200572 -1.267897 ESP Fit Center 2374 is at -6.576932 -2.729678 -1.444699 ESP Fit Center 2375 is at -6.166508 -2.839651 -1.444699 ESP Fit Center 2376 is at -7.009904 0.246654 2.934006 ESP Fit Center 2377 is at -6.598305 0.246654 2.895866 ESP Fit Center 2378 is at -6.804105 0.603109 2.895866 ESP Fit Center 2379 is at -7.215703 0.603109 2.895866 ESP Fit Center 2380 is at -7.421503 0.246654 2.895866 ESP Fit Center 2381 is at -7.215703 -0.109801 2.895866 ESP Fit Center 2382 is at -6.804105 -0.109801 2.895866 ESP Fit Center 2383 is at -7.009904 1.055836 2.782744 ESP Fit Center 2384 is at -7.414495 0.947426 2.782744 ESP Fit Center 2385 is at -7.710676 0.651245 2.782744 ESP Fit Center 2386 is at -7.819085 0.246654 2.782744 ESP Fit Center 2387 is at -7.710676 -0.157936 2.782744 ESP Fit Center 2388 is at -7.414495 -0.454117 2.782744 ESP Fit Center 2389 is at -6.309132 -0.157936 2.782744 ESP Fit Center 2390 is at -7.332610 1.380847 2.598493 ESP Fit Center 2391 is at -7.720536 1.187683 2.598493 ESP Fit Center 2392 is at -8.012487 0.867427 2.598493 ESP Fit Center 2393 is at -8.169034 0.463333 2.598493 ESP Fit Center 2394 is at -8.169034 0.029975 2.598493 ESP Fit Center 2395 is at -8.012487 -0.374119 2.598493 ESP Fit Center 2396 is at -7.720536 -0.694374 2.598493 ESP Fit Center 2397 is at -7.224668 1.740372 2.349386 ESP Fit Center 2398 is at -7.636798 1.619360 2.349386 ESP Fit Center 2399 is at -7.998140 1.387140 2.349386 ESP Fit Center 2400 is at -8.279421 1.062524 2.349386 ESP Fit Center 2401 is at -8.457854 0.671811 2.349386 ESP Fit Center 2402 is at -7.113841 2.031189 2.043908 ESP Fit Center 2403 is at -7.522582 1.959117 2.043908 ESP Fit Center 2404 is at -7.903683 1.794725 2.043908 ESP Fit Center 2405 is at -8.236601 1.546877 2.043908 ESP Fit Center 2406 is at -8.503387 1.228934 2.043908 ESP Fit Center 2407 is at -6.800307 2.240836 1.692460 ESP Fit Center 2408 is at -7.219501 2.240836 1.692460 ESP Fit Center 2409 is at -7.629534 2.153680 1.692460 ESP Fit Center 2410 is at -8.012487 1.983179 1.692460 ESP Fit Center 2411 is at -8.351622 1.736783 1.692460 ESP Fit Center 2412 is at -8.632117 1.425261 1.692460 ESP Fit Center 2413 is at -6.589584 2.359746 1.307011 ESP Fit Center 2414 is at -7.009904 2.401144 1.307011 ESP Fit Center 2415 is at -7.430224 2.359746 1.307011 ESP Fit Center 2416 is at -7.834391 2.237143 1.307011 ESP Fit Center 2417 is at -8.206874 2.038047 1.307011 ESP Fit Center 2418 is at -8.533358 1.770108 1.307011 ESP Fit Center 2419 is at -8.801296 1.443624 1.307011 ESP Fit Center 2420 is at -6.484057 2.414226 0.900687 ESP Fit Center 2421 is at -6.903775 2.474573 0.900687 ESP Fit Center 2422 is at -7.327329 2.454396 0.900687 ESP Fit Center 2423 is at -7.739411 2.354426 0.900687 ESP Fit Center 2424 is at -8.125126 2.178276 0.900687 ESP Fit Center 2425 is at -8.470535 1.932312 0.900687 ESP Fit Center 2426 is at -8.763152 1.625424 0.900687 ESP Fit Center 2427 is at -6.484057 2.414226 0.487325 ESP Fit Center 2428 is at -6.903775 2.474573 0.487325 ESP Fit Center 2429 is at -7.327329 2.454396 0.487325 ESP Fit Center 2430 is at -7.739411 2.354426 0.487325 ESP Fit Center 2431 is at -8.125126 2.178276 0.487325 ESP Fit Center 2432 is at -8.470535 1.932312 0.487325 ESP Fit Center 2433 is at -8.763152 1.625424 0.487325 ESP Fit Center 2434 is at -6.185417 2.237143 0.081001 ESP Fit Center 2435 is at -6.589584 2.359746 0.081001 ESP Fit Center 2436 is at -7.009904 2.401144 0.081001 ESP Fit Center 2437 is at -7.430224 2.359746 0.081001 ESP Fit Center 2438 is at -7.834391 2.237143 0.081001 ESP Fit Center 2439 is at -8.206874 2.038047 0.081001 ESP Fit Center 2440 is at -8.533358 1.770108 0.081001 ESP Fit Center 2441 is at -8.801296 1.443624 0.081001 ESP Fit Center 2442 is at -6.007321 1.983179 -0.304448 ESP Fit Center 2443 is at -6.390274 2.153680 -0.304448 ESP Fit Center 2444 is at -6.800307 2.240836 -0.304448 ESP Fit Center 2445 is at -7.219501 2.240836 -0.304448 ESP Fit Center 2446 is at -7.629534 2.153680 -0.304448 ESP Fit Center 2447 is at -8.012487 1.983179 -0.304448 ESP Fit Center 2448 is at -8.351622 1.736783 -0.304448 ESP Fit Center 2449 is at -8.632117 1.425261 -0.304448 ESP Fit Center 2450 is at -6.301888 1.888019 -0.655895 ESP Fit Center 2451 is at -6.699498 2.007056 -0.655895 ESP Fit Center 2452 is at -7.113841 2.031189 -0.655895 ESP Fit Center 2453 is at -7.522582 1.959117 -0.655895 ESP Fit Center 2454 is at -7.903683 1.794725 -0.655895 ESP Fit Center 2455 is at -8.236601 1.546877 -0.655895 ESP Fit Center 2456 is at -8.503387 1.228934 -0.655895 ESP Fit Center 2457 is at -6.383010 1.619360 -0.961374 ESP Fit Center 2458 is at -6.795140 1.740372 -0.961374 ESP Fit Center 2459 is at -7.224668 1.740372 -0.961374 ESP Fit Center 2460 is at -7.636798 1.619360 -0.961374 ESP Fit Center 2461 is at -7.998140 1.387140 -0.961374 ESP Fit Center 2462 is at -8.279421 1.062524 -0.961374 ESP Fit Center 2463 is at -6.484286 1.302238 -1.210480 ESP Fit Center 2464 is at -6.901100 1.420832 -1.210480 ESP Fit Center 2465 is at -7.332610 1.380847 -1.210480 ESP Fit Center 2466 is at -7.720536 1.187683 -1.210480 ESP Fit Center 2467 is at -8.012487 0.867427 -1.210480 ESP Fit Center 2468 is at -8.169034 0.463333 -1.210480 ESP Fit Center 2469 is at -7.009904 1.055836 -1.394731 ESP Fit Center 2470 is at -7.414495 0.947426 -1.394731 ESP Fit Center 2471 is at -7.710676 0.651245 -1.394731 ESP Fit Center 2472 is at -7.819085 0.246654 -1.394731 ESP Fit Center 2473 is at -0.999235 0.139906 2.041825 ESP Fit Center 2474 is at -0.607613 -0.002633 2.041825 ESP Fit Center 2475 is at -0.190857 -0.002633 2.041825 ESP Fit Center 2476 is at 0.200765 0.139906 2.041825 ESP Fit Center 2477 is at 0.520018 0.407791 2.041825 ESP Fit Center 2478 is at 0.728396 0.768712 2.041825 ESP Fit Center 2479 is at -0.915851 -0.274480 1.801871 ESP Fit Center 2480 is at -0.504512 -0.359957 1.801871 ESP Fit Center 2481 is at -0.085365 -0.331287 1.801871 ESP Fit Center 2482 is at 0.310503 -0.190595 1.801871 ESP Fit Center 2483 is at 0.653733 0.051683 1.801871 ESP Fit Center 2484 is at 0.918869 0.377579 1.801871 ESP Fit Center 2485 is at -0.506135 -0.656260 1.506054 ESP Fit Center 2486 is at -0.079982 -0.631439 1.506054 ESP Fit Center 2487 is at 0.328960 -0.509010 1.506054 ESP Fit Center 2488 is at -0.084498 -0.875356 1.163364 ESP Fit Center 2489 is at 0.322625 -0.769945 1.163364 ESP Fit Center 2490 is at 0.132463 -1.012553 0.784212 ESP Fit Center 2491 is at -0.505275 3.540295 0.380120 ESP Fit Center 2492 is at -0.925172 3.483416 0.380120 ESP Fit Center 2493 is at -1.328165 3.352476 0.380120 ESP Fit Center 2494 is at -1.701301 3.151683 0.380120 ESP Fit Center 2495 is at -0.815991 3.542675 -0.036636 ESP Fit Center 2496 is at -1.220083 3.434399 -0.036636 ESP Fit Center 2497 is at -1.599235 3.257598 -0.036636 ESP Fit Center 2498 is at -1.941925 3.017643 -0.036636 ESP Fit Center 2499 is at -0.925172 3.483416 -0.453392 ESP Fit Center 2500 is at -1.328165 3.352476 -0.453392 ESP Fit Center 2501 is at -1.701301 3.151683 -0.453392 ESP Fit Center 2502 is at -2.032588 2.887490 -0.453392 ESP Fit Center 2503 is at -0.720192 3.411444 -0.857484 ESP Fit Center 2504 is at -1.136859 3.310361 -0.857484 ESP Fit Center 2505 is at -1.526866 3.132251 -0.857484 ESP Fit Center 2506 is at -1.876118 2.883550 -0.857484 ESP Fit Center 2507 is at -0.920207 3.191247 -1.236636 ESP Fit Center 2508 is at -1.314577 3.045188 -1.236636 ESP Fit Center 2509 is at -1.671473 2.822733 -1.236636 ESP Fit Center 2510 is at -0.506135 3.014533 -1.579326 ESP Fit Center 2511 is at -0.926525 2.940407 -1.579326 ESP Fit Center 2512 is at -1.318488 2.771330 -1.579326 ESP Fit Center 2513 is at -0.504512 2.718230 -1.875143 ESP Fit Center 2514 is at -0.915851 2.632753 -1.875143 ESP Fit Center 2515 is at -1.288874 2.439468 -1.875143 ESP Fit Center 2516 is at -0.607613 2.360906 -2.115097 ESP Fit Center 2517 is at -0.999235 2.218367 -2.115097 ESP Fit Center 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Center 3408 is at -0.722992 -2.739212 -2.465305 ESP Fit Center 3409 is at -3.263952 -3.161288 -2.892545 ESP Fit Center 3410 is at -2.897138 -3.355760 -2.892545 ESP Fit Center 3411 is at -2.497094 -3.466832 -2.892545 ESP Fit Center 3412 is at -2.082526 -3.489309 -2.892545 ESP Fit Center 3413 is at -1.672818 -3.422141 -2.892545 ESP Fit Center 3414 is at -1.287128 -3.268468 -2.892545 ESP Fit Center 3415 is at -0.943491 -3.035476 -2.892545 ESP Fit Center 3416 is at -0.657974 -2.734059 -2.892545 ESP Fit Center 3417 is at -0.443928 -2.378312 -2.892545 ESP Fit Center 3418 is at -3.649953 -2.739212 -3.319785 ESP Fit Center 3419 is at -3.353559 -3.035605 -3.319785 ESP Fit Center 3420 is at -2.998643 -3.258614 -3.319785 ESP Fit Center 3421 is at -2.603001 -3.397055 -3.319785 ESP Fit Center 3422 is at -2.186472 -3.443987 -3.319785 ESP Fit Center 3423 is at -1.769944 -3.397055 -3.319785 ESP Fit Center 3424 is at -1.374302 -3.258614 -3.319785 ESP Fit Center 3425 is at -1.019386 -3.035605 -3.319785 ESP Fit Center 3426 is at -0.722992 -2.739212 -3.319785 ESP Fit Center 3427 is at -0.499983 -2.384295 -3.319785 ESP Fit Center 3428 is at -0.361542 -1.988653 -3.319785 ESP Fit Center 3429 is at -0.456612 -1.572125 -3.725602 ESP Fit Center 3430 is at -0.506879 -1.158142 -3.725602 ESP Fit Center 3431 is at -3.866066 -1.986108 -3.725602 ESP Fit Center 3432 is at -3.718188 -2.376031 -3.725602 ESP Fit Center 3433 is at -3.481291 -2.719234 -3.725602 ESP Fit Center 3434 is at -3.169145 -2.995772 -3.725602 ESP Fit Center 3435 is at -2.799889 -3.189572 -3.725602 ESP Fit Center 3436 is at -2.394984 -3.289373 -3.725602 ESP Fit Center 3437 is at -1.977961 -3.289373 -3.725602 ESP Fit Center 3438 is at -1.573055 -3.189572 -3.725602 ESP Fit Center 3439 is at -1.203800 -2.995772 -3.725602 ESP Fit Center 3440 is at -0.891653 -2.719234 -3.725602 ESP Fit Center 3441 is at -0.654757 -2.376031 -3.725602 ESP Fit Center 3442 is at -0.506879 -1.986108 -3.725602 ESP Fit Center 3443 is at -0.685356 -1.572125 -4.089645 ESP Fit Center 3444 is at -0.746162 -1.149212 -4.089645 ESP Fit Center 3445 is at -0.923653 -0.760560 -4.089645 ESP Fit Center 3446 is at -1.203450 -0.437657 -4.089645 ESP Fit Center 3447 is at -3.626783 -1.149212 -4.089645 ESP Fit Center 3448 is at -3.687589 -1.572125 -4.089645 ESP Fit Center 3449 is at -3.626783 -1.995038 -4.089645 ESP Fit Center 3450 is at -3.449292 -2.383690 -4.089645 ESP Fit Center 3451 is at -3.169495 -2.706593 -4.089645 ESP Fit Center 3452 is at -2.810059 -2.937588 -4.089645 ESP Fit Center 3453 is at -2.400104 -3.057962 -4.089645 ESP Fit Center 3454 is at -1.972841 -3.057962 -4.089645 ESP Fit Center 3455 is at -1.562886 -2.937588 -4.089645 ESP Fit Center 3456 is at -1.203450 -2.706593 -4.089645 ESP Fit Center 3457 is at -0.923653 -2.383690 -4.089645 ESP Fit Center 3458 is at -0.746162 -1.995038 -4.089645 ESP Fit Center 3459 is at -0.989372 -1.572125 -4.393661 ESP Fit Center 3460 is at -1.061566 -1.162692 -4.393661 ESP Fit Center 3461 is at -1.269440 -0.802644 -4.393661 ESP Fit Center 3462 is at -1.587922 -0.535406 -4.393661 ESP Fit Center 3463 is at -1.978598 -0.393211 -4.393661 ESP Fit Center 3464 is at -2.394347 -0.393211 -4.393661 ESP Fit Center 3465 is at -2.785023 -0.535406 -4.393661 ESP Fit Center 3466 is at -3.103505 -0.802644 -4.393661 ESP Fit Center 3467 is at -3.311379 -1.162692 -4.393661 ESP Fit Center 3468 is at -3.383573 -1.572125 -4.393661 ESP Fit Center 3469 is at -3.311379 -1.981557 -4.393661 ESP Fit Center 3470 is at -3.103505 -2.341606 -4.393661 ESP Fit Center 3471 is at -2.785023 -2.608844 -4.393661 ESP Fit Center 3472 is at -2.394347 -2.751039 -4.393661 ESP Fit Center 3473 is at -1.978598 -2.751039 -4.393661 ESP Fit Center 3474 is at -1.587922 -2.608844 -4.393661 ESP Fit Center 3475 is at -1.269440 -2.341606 -4.393661 ESP Fit Center 3476 is at -1.061566 -1.981557 -4.393661 ESP Fit Center 3477 is at -1.353416 -1.572125 -4.622405 ESP Fit Center 3478 is at -1.465024 -1.155597 -4.622405 ESP Fit Center 3479 is at 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is at -5.580514 -1.928231 3.751202 ESP Fit Center 3498 is at -5.794134 -1.558230 3.751202 ESP Fit Center 3499 is at -6.221375 -1.558230 3.751202 ESP Fit Center 3500 is at -6.434995 -1.928231 3.751202 ESP Fit Center 3501 is at -6.221375 -2.298232 3.751202 ESP Fit Center 3502 is at -5.794134 -2.298232 3.751202 ESP Fit Center 3503 is at -5.174698 -1.928231 3.609201 ESP Fit Center 3504 is at -5.286306 -1.511703 3.609201 ESP Fit Center 3505 is at -5.591226 -1.206783 3.609201 ESP Fit Center 3506 is at -6.007754 -1.095175 3.609201 ESP Fit Center 3507 is at -6.424283 -1.206783 3.609201 ESP Fit Center 3508 is at -6.729203 -1.511703 3.609201 ESP Fit Center 3509 is at -6.840811 -1.928231 3.609201 ESP Fit Center 3510 is at -6.729203 -2.344760 3.609201 ESP Fit Center 3511 is at -6.424283 -2.649680 3.609201 ESP Fit Center 3512 is at -6.007754 -2.761288 3.609201 ESP Fit Center 3513 is at -5.591226 -2.649680 3.609201 ESP Fit Center 3514 is at -5.286306 -2.344760 3.609201 ESP Fit Center 3515 is at -4.810654 -1.928231 3.380457 ESP Fit Center 3516 is at -4.882848 -1.518799 3.380457 ESP Fit Center 3517 is at -5.090722 -1.158750 3.380457 ESP Fit Center 3518 is at -5.409204 -0.891512 3.380457 ESP Fit Center 3519 is at -5.799880 -0.749318 3.380457 ESP Fit Center 3520 is at -6.215629 -0.749318 3.380457 ESP Fit Center 3521 is at -6.606305 -0.891512 3.380457 ESP Fit Center 3522 is at -6.924787 -1.158750 3.380457 ESP Fit Center 3523 is at -7.132661 -1.518799 3.380457 ESP Fit Center 3524 is at -7.204855 -1.928231 3.380457 ESP Fit Center 3525 is at -7.132661 -2.337664 3.380457 ESP Fit Center 3526 is at -6.924787 -2.697713 3.380457 ESP Fit Center 3527 is at -6.606305 -2.964951 3.380457 ESP Fit Center 3528 is at -6.215629 -3.107145 3.380457 ESP Fit Center 3529 is at -5.799880 -3.107145 3.380457 ESP Fit Center 3530 is at -5.409204 -2.964951 3.380457 ESP Fit Center 3531 is at -5.090722 -2.697713 3.380457 ESP Fit Center 3532 is at -4.882848 -2.337664 3.380457 ESP Fit Center 3533 is at -4.506638 -1.928231 3.076441 ESP Fit Center 3534 is at -4.567444 -1.505318 3.076441 ESP Fit Center 3535 is at -4.744935 -1.116667 3.076441 ESP Fit Center 3536 is at -5.024732 -0.793763 3.076441 ESP Fit Center 3537 is at -5.384168 -0.562768 3.076441 ESP Fit Center 3538 is at -5.794123 -0.442394 3.076441 ESP Fit Center 3539 is at -6.221386 -0.442394 3.076441 ESP Fit Center 3540 is at -6.631341 -0.562768 3.076441 ESP Fit Center 3541 is at -6.990777 -0.793763 3.076441 ESP Fit Center 3542 is at -7.270574 -1.116667 3.076441 ESP Fit Center 3543 is at -7.448065 -1.505318 3.076441 ESP Fit Center 3544 is at -7.508871 -1.928231 3.076441 ESP Fit Center 3545 is at -7.448065 -2.351145 3.076441 ESP Fit Center 3546 is at -7.270574 -2.739796 3.076441 ESP Fit Center 3547 is at -6.990777 -3.062699 3.076441 ESP Fit Center 3548 is at -6.631341 -3.293695 3.076441 ESP Fit Center 3549 is at -6.221386 -3.414069 3.076441 ESP Fit Center 3550 is at -5.794123 -3.414069 3.076441 ESP Fit Center 3551 is at -5.384168 -3.293695 3.076441 ESP Fit Center 3552 is at -5.024732 -3.062699 3.076441 ESP Fit Center 3553 is at -4.744935 -2.739796 3.076441 ESP Fit Center 3554 is at -4.567444 -2.351145 3.076441 ESP Fit Center 3555 is at -4.277894 -1.928231 2.712397 ESP Fit Center 3556 is at -4.328161 -1.514249 2.712397 ESP Fit Center 3557 is at -7.302573 -0.781122 2.712397 ESP Fit Center 3558 is at -7.539470 -1.124325 2.712397 ESP Fit Center 3559 is at -7.687348 -1.514249 2.712397 ESP Fit Center 3560 is at -7.737615 -1.928231 2.712397 ESP Fit Center 3561 is at -7.687348 -2.342214 2.712397 ESP Fit Center 3562 is at -7.539470 -2.732137 2.712397 ESP Fit Center 3563 is at -7.302573 -3.075341 2.712397 ESP Fit Center 3564 is at -6.990427 -3.351878 2.712397 ESP Fit Center 3565 is at -6.621171 -3.545679 2.712397 ESP Fit Center 3566 is at -6.216266 -3.645479 2.712397 ESP Fit Center 3567 is at -5.799243 -3.645479 2.712397 ESP Fit Center 3568 is at -5.394338 -3.545679 2.712397 ESP Fit Center 3569 is at -5.025082 -3.351878 2.712397 ESP Fit Center 3570 is at -4.712935 -3.075341 2.712397 ESP Fit Center 3571 is at -4.476039 -2.732137 2.712397 ESP Fit Center 3572 is at -4.328161 -2.342214 2.712397 ESP Fit Center 3573 is at -4.135893 -1.928231 2.306581 ESP Fit Center 3574 is at -4.182824 -1.511703 2.306581 ESP Fit Center 3575 is at -4.840668 -3.391712 2.306581 ESP Fit Center 3576 is at -4.544274 -3.095318 2.306581 ESP Fit Center 3577 is at -4.321265 -2.740402 2.306581 ESP Fit Center 3578 is at -4.182824 -2.344760 2.306581 ESP Fit Center 3579 is at -8.303606 -0.135774 2.547583 ESP Fit Center 3580 is at -8.089986 -0.505775 2.547583 ESP Fit Center 3581 is at -8.597814 0.280754 2.405581 ESP Fit Center 3582 is at -8.709422 -0.135774 2.405581 ESP Fit Center 3583 is at -8.597814 -0.552303 2.405581 ESP Fit Center 3584 is at -8.292894 -0.857223 2.405581 ESP Fit Center 3585 is at -7.876366 -0.968831 2.405581 ESP Fit Center 3586 is at -8.793398 0.633707 2.176838 ESP Fit Center 3587 is at -9.001272 0.273658 2.176838 ESP Fit Center 3588 is at -9.073466 -0.135774 2.176838 ESP Fit Center 3589 is at -9.001272 -0.545207 2.176838 ESP Fit Center 3590 is at -8.793398 -0.905256 2.176838 ESP Fit Center 3591 is at -8.474916 -1.172494 2.176838 ESP Fit Center 3592 is at -8.084240 -1.314688 2.176838 ESP Fit Center 3593 is at -8.859388 0.998694 1.872822 ESP Fit Center 3594 is at -9.139185 0.675790 1.872822 ESP Fit Center 3595 is at -9.316676 0.287139 1.872822 ESP Fit Center 3596 is at -9.377482 -0.135774 1.872822 ESP Fit Center 3597 is at -9.316676 -0.558688 1.872822 ESP Fit Center 3598 is at -9.139185 -0.947339 1.872822 ESP Fit Center 3599 is at -8.859388 -1.270242 1.872822 ESP Fit Center 3600 is at -8.499952 -1.501238 1.872822 ESP Fit Center 3601 is at -8.859038 1.287873 1.508778 ESP Fit Center 3602 is at -9.171184 1.011335 1.508778 ESP Fit Center 3603 is at -9.408081 0.668132 1.508778 ESP Fit Center 3604 is at -9.555959 0.278208 1.508778 ESP Fit Center 3605 is at -9.606226 -0.135774 1.508778 ESP Fit Center 3606 is at -9.555959 -0.549757 1.508778 ESP Fit Center 3607 is at -9.408081 -0.939680 1.508778 ESP Fit Center 3608 is at -9.171184 -1.282884 1.508778 ESP Fit Center 3609 is at -8.859038 -1.559421 1.508778 ESP Fit Center 3610 is at -9.043452 1.327706 1.102961 ESP Fit Center 3611 is at -9.339846 1.031312 1.102961 ESP Fit Center 3612 is at -9.562855 0.676396 1.102961 ESP Fit Center 3613 is at -9.701296 0.280754 1.102961 ESP Fit Center 3614 is at -9.748227 -0.135774 1.102961 ESP Fit Center 3615 is at -9.701296 -0.552303 1.102961 ESP Fit Center 3616 is at -9.562855 -0.947945 1.102961 ESP Fit Center 3617 is at -9.339846 -1.302861 1.102961 ESP Fit Center 3618 is at -9.043452 -1.599255 1.102961 ESP Fit Center 3619 is at -8.953845 1.453389 0.675721 ESP Fit Center 3620 is at -9.270277 1.184609 0.675721 ESP Fit Center 3621 is at -9.521531 0.854089 0.675721 ESP Fit Center 3622 is at -9.695860 0.477285 0.675721 ESP Fit Center 3623 is at -9.785110 0.071814 0.675721 ESP Fit Center 3624 is at -9.785110 -0.343363 0.675721 ESP Fit Center 3625 is at -9.695860 -0.748833 0.675721 ESP Fit Center 3626 is at -9.521531 -1.125638 0.675721 ESP Fit Center 3627 is at -9.270277 -1.456157 0.675721 ESP Fit Center 3628 is at -8.953845 -1.724937 0.675721 ESP Fit Center 3629 is at -9.043452 1.327706 0.248481 ESP Fit Center 3630 is at -9.339846 1.031312 0.248481 ESP Fit Center 3631 is at -9.562855 0.676396 0.248481 ESP Fit Center 3632 is at -9.701296 0.280754 0.248481 ESP Fit Center 3633 is at -9.748227 -0.135774 0.248481 ESP Fit Center 3634 is at -9.701296 -0.552303 0.248481 ESP Fit Center 3635 is at -9.562855 -0.947945 0.248481 ESP Fit Center 3636 is at -9.339846 -1.302861 0.248481 ESP Fit Center 3637 is at -9.043452 -1.599255 0.248481 ESP Fit Center 3638 is at -8.859038 1.287873 -0.157336 ESP Fit Center 3639 is at -9.171184 1.011335 -0.157336 ESP Fit Center 3640 is at -9.408081 0.668132 -0.157336 ESP Fit Center 3641 is at -9.555959 0.278208 -0.157336 ESP Fit Center 3642 is at -9.606226 -0.135774 -0.157336 ESP Fit Center 3643 is at -9.555959 -0.549757 -0.157336 ESP Fit Center 3644 is at -9.408081 -0.939680 -0.157336 ESP Fit Center 3645 is at -9.171184 -1.282884 -0.157336 ESP Fit Center 3646 is at -8.859038 -1.559421 -0.157336 ESP Fit Center 3647 is at -8.859388 0.998694 -0.521379 ESP Fit Center 3648 is at -9.139185 0.675790 -0.521379 ESP Fit Center 3649 is at -9.316676 0.287139 -0.521379 ESP Fit Center 3650 is at -9.377482 -0.135774 -0.521379 ESP Fit Center 3651 is at -9.316676 -0.558688 -0.521379 ESP Fit Center 3652 is at -9.139185 -0.947339 -0.521379 ESP Fit Center 3653 is at -8.859388 -1.270242 -0.521379 ESP Fit Center 3654 is at -8.499952 -1.501238 -0.521379 ESP Fit Center 3655 is at -8.793398 0.633707 -0.825395 ESP Fit Center 3656 is at -9.001272 0.273658 -0.825395 ESP Fit Center 3657 is at -9.073466 -0.135774 -0.825395 ESP Fit Center 3658 is at -9.001272 -0.545207 -0.825395 ESP Fit Center 3659 is at -8.793398 -0.905256 -0.825395 ESP Fit Center 3660 is at -8.474916 -1.172494 -0.825395 ESP Fit Center 3661 is at -8.597814 0.280754 -1.054139 ESP Fit Center 3662 is at -8.709422 -0.135774 -1.054139 ESP Fit Center 3663 is at -8.597814 -0.552303 -1.054139 ESP Fit Center 3664 is at -8.292894 -0.857223 -1.054139 ESP Fit Center 3665 is at -8.303606 -0.135774 -1.196140 ESP Fit Center 3666 is at 2.852373 4.075865 1.006923 ESP Fit Center 3667 is at 2.474802 4.261072 1.006923 ESP Fit Center 3668 is at 2.067679 4.366484 1.006923 ESP Fit Center 3669 is at 1.647670 4.387784 1.006923 ESP Fit Center 3670 is at 1.231970 4.324102 1.006923 ESP Fit Center 3671 is at 0.837600 4.178043 1.006923 ESP Fit Center 3672 is at 0.480703 3.955588 1.006923 ESP Fit Center 3673 is at 0.175893 3.665843 1.006923 ESP Fit Center 3674 is at 2.284640 4.503681 0.627772 ESP Fit Center 3675 is at 1.860252 4.564699 0.627772 ESP Fit Center 3676 is at 1.544564 2.672912 -2.556615 ESP Fit Center 3677 is at 3.802433 3.304672 1.380261 ESP Fit Center 3678 is at 3.410811 3.447211 1.380261 ESP Fit Center 3679 is at 5.416940 2.692253 -1.519048 ESP Fit Center 3680 is at 5.280894 2.265442 -1.898200 ESP Fit Center 3681 is at 5.238348 2.683833 -1.898200 ESP Fit Center 3682 is at 5.112451 3.085095 -1.898200 ESP Fit Center 3683 is at 2.681462 4.277552 -1.898200 ESP Fit Center 3684 is at 4.991383 2.689431 -2.240890 ESP Fit Center 3685 is at 4.845383 3.090562 -2.240890 ESP Fit Center 3686 is at 4.610811 3.447211 -2.240890 ESP Fit Center 3687 is at 3.095534 4.100838 -2.240890 ESP Fit Center 3688 is at 2.675144 4.026712 -2.240890 ESP Fit Center 3689 is at 2.283180 3.857635 -2.240890 ESP Fit Center 3690 is at 2.325994 0.626450 1.563541 ESP Fit Center 3691 is at 2.517576 0.244981 1.563541 ESP Fit Center 3692 is at 2.791966 -0.082025 1.563541 ESP Fit Center 3693 is at 3.134372 -0.336937 1.563541 ESP Fit Center 3694 is at 5.963644 2.074910 1.220851 ESP Fit Center 3695 is at 5.759550 2.442615 1.220851 ESP Fit Center 3696 is at 5.485616 2.761710 1.220851 ESP Fit Center 3697 is at 5.153057 3.019130 1.220851 ESP Fit Center 3698 is at 4.775486 3.204338 1.220851 ESP Fit Center 3699 is at 2.781387 -0.388340 1.220851 ESP Fit Center 3700 is at 6.147339 2.093453 0.841699 ESP Fit Center 3701 is at 5.950873 2.474543 0.841699 ESP Fit Center 3702 is at 5.685836 2.811566 0.841699 ESP Fit Center 3703 is at 5.361806 3.092339 0.841699 ESP Fit Center 3704 is at 4.990495 3.306715 0.841699 ESP Fit Center 3705 is at 2.925994 -0.697858 0.841699 ESP Fit Center 3706 is at 6.266453 2.085744 0.437607 ESP Fit Center 3707 is at 6.082603 2.467514 0.437607 ESP Fit Center 3708 is at 5.833539 2.810320 0.437607 ESP Fit Center 3709 is at 5.527268 3.103145 0.437607 ESP Fit Center 3710 is at 6.308888 2.076105 0.020851 ESP Fit Center 3711 is at 6.132087 2.455256 0.020851 ESP Fit Center 3712 is at 5.892132 2.797947 0.020851 ESP Fit Center 3713 is at 5.596316 3.093763 0.020851 ESP Fit Center 3714 is at 6.082603 2.467514 -0.395905 ESP Fit Center 3715 is at 5.833539 2.810320 -0.395905 ESP Fit Center 3716 is at 5.950873 2.474543 -0.799997 ESP Fit Center 3717 is at 5.685836 2.811566 -0.799997 ESP Fit Center 3718 is at 5.759550 2.442615 -1.179149 ESP Fit Center 3719 is at 5.462003 2.437026 -1.521839 ESP Fit Center 3720 is at 6.569836 1.821561 -0.560672 ESP Fit Center 3721 is at 6.274020 2.117377 -0.560672 ESP Fit Center 3722 is at 2.892823 -1.263820 -0.560672 ESP Fit Center 3723 is at 6.511243 1.833934 -0.977428 ESP Fit Center 3724 is at 6.204972 2.126760 -0.977428 ESP Fit Center 3725 is at 2.819187 -1.110382 -0.977428 ESP Fit Center 3726 is at 3.097977 -1.429483 -0.977428 ESP Fit Center 3727 is at 6.628577 1.498158 -1.381520 ESP Fit Center 3728 is at 6.363540 1.835180 -1.381520 ESP Fit Center 3729 is at 6.039510 2.115953 -1.381520 ESP Fit Center 3730 is at 2.726773 -0.754550 -1.381520 ESP Fit Center 3731 is at 2.958574 -1.115240 -1.381520 ESP Fit Center 3732 is at 3.254447 -1.425543 -1.381520 ESP Fit Center 3733 is at 6.641348 1.098524 -1.760672 ESP Fit Center 3734 is at 6.437255 1.466229 -1.760672 ESP Fit Center 3735 is at 6.163321 1.785324 -1.760672 ESP Fit Center 3736 is at 5.830761 2.042745 -1.760672 ESP Fit Center 3737 is at 5.453190 2.227952 -1.760672 ESP Fit Center 3738 is at 2.748189 -0.343344 -1.760672 ESP Fit Center 3739 is at 2.914035 -0.729810 -1.760672 ESP Fit Center 3740 is at 3.154281 -1.074982 -1.760672 ESP Fit Center 3741 is at 3.459091 -1.364726 -1.760672 ESP Fit Center 3742 is at 3.815988 -1.587181 -1.760672 ESP Fit Center 3743 is at 6.520279 0.702860 -2.103362 ESP Fit Center 3744 is at 6.374279 1.103991 -2.103362 ESP Fit Center 3745 is at 6.139708 1.460640 -2.103362 ESP Fit Center 3746 is at 5.829210 1.753580 -2.103362 ESP Fit Center 3747 is at 5.459525 1.967017 -2.103362 ESP Fit Center 3748 is at 5.779128 -2.751495 2.485480 ESP Fit Center 3749 is at 6.198803 -2.704210 2.485480 ESP Fit Center 3750 is at 6.597433 -2.564723 2.485480 ESP Fit Center 3751 is at 6.955029 -2.340030 2.485480 ESP Fit Center 3752 is at 4.353785 -2.510430 2.194920 ESP Fit Center 3753 is at 4.690849 -2.750452 2.194920 ESP Fit Center 3754 is at 5.067246 -2.922346 2.194920 ESP Fit Center 3755 is at 5.469372 -3.019901 2.194920 ESP Fit Center 3756 is at 5.882693 -3.039590 2.194920 ESP Fit Center 3757 is at 6.292271 -2.980702 2.194920 ESP Fit Center 3758 is at 6.683303 -2.845364 2.194920 ESP Fit Center 3759 is at 7.041656 -2.638469 2.194920 ESP Fit Center 3760 is at 7.354378 -2.367494 2.194920 ESP Fit Center 3761 is at 7.610166 -2.042233 2.194920 ESP Fit Center 3762 is at 7.049425 1.197597 1.865967 ESP Fit Center 3763 is at 6.682489 1.382602 1.865967 ESP Fit Center 3764 is at 6.289564 1.502934 1.865967 ESP Fit Center 3765 is at 3.571395 -1.863455 1.865967 ESP Fit Center 3766 is at 3.771807 -2.222209 1.865967 ESP Fit Center 3767 is at 5.881955 -3.286124 1.865967 ESP Fit Center 3768 is at 6.289564 -3.233927 1.865967 ESP Fit Center 3769 is at 6.682489 -3.113596 1.865967 ESP Fit Center 3770 is at 7.049425 -2.928590 1.865967 ESP Fit Center 3771 is at 7.379818 -2.684233 1.865967 ESP Fit Center 3772 is at 7.664161 -2.387554 1.865967 ESP Fit Center 3773 is at 7.894276 -2.047089 1.865967 ESP Fit Center 3774 is at 7.898543 0.674348 1.505316 ESP Fit Center 3775 is at 7.631564 0.986939 1.505316 ESP Fit Center 3776 is at 7.318973 1.253918 1.505316 ESP Fit Center 3777 is at 6.968465 1.468709 1.505316 ESP Fit Center 3778 is at 6.588673 1.626024 1.505316 ESP Fit Center 3779 is at 6.188946 1.721990 1.505316 ESP Fit Center 3780 is at 3.191642 -0.455679 1.505316 ESP Fit Center 3781 is at 3.159388 -0.865497 1.505316 ESP Fit Center 3782 is at 3.191642 -1.275314 1.505316 ESP Fit Center 3783 is at 3.287607 -1.675041 1.505316 ESP Fit Center 3784 is at 3.444923 -2.054834 1.505316 ESP Fit Center 3785 is at 6.968465 -3.199702 1.505316 ESP Fit Center 3786 is at 7.318973 -2.984911 1.505316 ESP Fit Center 3787 is at 7.631564 -2.717933 1.505316 ESP Fit Center 3788 is at 7.898543 -2.405341 1.505316 ESP Fit Center 3789 is at 7.804800 1.014052 1.120311 ESP Fit Center 3790 is at 7.502042 1.294969 1.120311 ESP Fit Center 3791 is at 7.160798 1.527626 1.120311 ESP Fit Center 3792 is at 6.788690 1.706824 1.120311 ESP Fit Center 3793 is at 6.394029 1.828560 1.120311 ESP Fit Center 3794 is at 3.015789 -0.865497 1.120311 ESP Fit Center 3795 is at 3.046653 -1.277351 1.120311 ESP Fit Center 3796 is at 3.138556 -1.680005 1.120311 ESP Fit Center 3797 is at 7.502042 -3.025963 1.120311 ESP Fit Center 3798 is at 7.804800 -2.745045 1.120311 ESP Fit Center 3799 is at 7.602635 1.325675 0.718788 ESP Fit Center 3800 is at 7.264166 1.567829 0.718788 ESP Fit Center 3801 is at 6.894045 1.758121 0.718788 ESP Fit Center 3802 is at 6.500162 1.892495 0.718788 ESP Fit Center 3803 is at 2.936047 -1.073583 0.718788 ESP Fit Center 3804 is at 2.996643 -1.485322 0.718788 ESP Fit Center 3805 is at 7.602635 -3.056668 0.718788 ESP Fit Center 3806 is at 7.336174 1.557314 0.308921 ESP Fit Center 3807 is at 6.975524 1.754244 0.308921 ESP Fit Center 3808 is at 6.590518 1.897843 0.308921 ESP Fit Center 3809 is at 2.928443 -1.275363 0.308921 ESP Fit Center 3810 is at 7.665127 -3.042055 0.308921 ESP Fit Center 3811 is at 7.264166 1.567829 -0.100946 ESP Fit Center 3812 is at 6.894045 1.758121 -0.100946 ESP Fit Center 3813 is at 6.500162 1.892495 -0.100946 ESP Fit Center 3814 is at 7.160798 1.527626 -0.502469 ESP Fit Center 3815 is at 6.788690 1.706824 -0.502469 ESP Fit Center 3816 is at 7.318973 1.253918 -0.887474 ESP Fit Center 3817 is at 6.968465 1.468709 -0.887474 ESP Fit Center 3818 is at 7.049425 1.197597 -1.248124 ESP Fit Center 3819 is at 7.041656 0.907476 -1.577078 ESP Fit Center 3820 is at 7.041656 -2.638469 -1.577078 ESP Fit Center 3821 is at 6.955029 0.609037 -1.867638 ESP Fit Center 3822 is at 6.597433 -2.564723 -1.867638 ESP Fit Center 3823 is at 6.955029 -2.340030 -1.867638 ESP Fit Center 3824 is at 7.109498 -0.056481 -2.113889 ESP Fit Center 3825 is at 6.841895 0.272448 -2.113889 ESP Fit Center 3826 is at 6.095919 -2.389975 -2.113889 ESP Fit Center 3827 is at 6.495471 -2.247974 -2.113889 ESP Fit Center 3828 is at 6.841895 -2.003441 -2.113889 ESP Fit Center 3829 is at 7.109498 -1.674512 -2.113889 ESP Fit Center 3830 is at 6.975524 -0.865497 -2.310819 ESP Fit Center 3831 is at 6.903372 -0.456305 -2.310819 ESP Fit Center 3832 is at 6.695620 -0.096469 -2.310819 ESP Fit Center 3833 is at 5.180931 -1.901605 -2.310819 ESP Fit Center 3834 is at 5.571376 -2.043716 -2.310819 ESP Fit Center 3835 is at 5.986880 -2.043716 -2.310819 ESP Fit Center 3836 is at 6.377326 -1.901605 -2.310819 ESP Fit Center 3837 is at 6.695620 -1.634525 -2.310819 ESP Fit Center 3838 is at 6.903372 -1.274688 -2.310819 ESP Fit Center 3839 is at 6.590518 -0.865497 -2.454419 ESP Fit Center 3840 is at 6.481812 -0.459802 -2.454419 ESP Fit Center 3841 is at 5.373433 -1.568181 -2.454419 ESP Fit Center 3842 is at 5.779128 -1.676886 -2.454419 ESP Fit Center 3843 is at 6.184823 -1.568181 -2.454419 ESP Fit Center 3844 is at 6.481812 -1.271191 -2.454419 ESP Fit Center 3845 is at 6.188995 -0.865497 -2.541765 ESP Fit Center 3846 is at 5.984062 -1.220452 -2.541765 ESP Fit Center 3847 is at 1.438864 0.172861 1.812199 ESP Fit Center 3848 is at 1.866104 0.172861 1.764061 ESP Fit Center 3849 is at 1.652484 0.542862 1.764061 ESP Fit Center 3850 is at 1.011624 0.172861 1.764061 ESP Fit Center 3851 is at 1.225244 -0.197140 1.764061 ESP Fit Center 3852 is at 1.652484 -0.197140 1.764061 ESP Fit Center 3853 is at 2.271921 0.172861 1.622059 ESP Fit Center 3854 is at 2.160313 0.589389 1.622059 ESP Fit Center 3855 is at 0.717416 -0.243667 1.622059 ESP Fit Center 3856 is at 1.022336 -0.548587 1.622059 ESP Fit Center 3857 is at 1.438864 -0.660196 1.622059 ESP Fit Center 3858 is at 1.855393 -0.548587 1.622059 ESP Fit Center 3859 is at 2.160313 -0.243667 1.622059 ESP Fit Center 3860 is at 0.521832 -0.596620 1.393315 ESP Fit Center 3861 is at 0.840314 -0.863858 1.393315 ESP Fit Center 3862 is at 1.230990 -1.006053 1.393315 ESP Fit Center 3863 is at 1.646738 -1.006053 1.393315 ESP Fit Center 3864 is at 2.037414 -0.863858 1.393315 ESP Fit Center 3865 is at 2.355896 -0.596620 1.393315 ESP Fit Center 3866 is at 2.563771 -0.236571 1.393315 ESP Fit Center 3867 is at 0.455842 -0.961607 1.089299 ESP Fit Center 3868 is at 0.815278 -1.192602 1.089299 ESP Fit Center 3869 is at 1.225233 -1.312976 1.089299 ESP Fit Center 3870 is at 1.652495 -1.312976 1.089299 ESP Fit Center 3871 is at 2.062450 -1.192602 1.089299 ESP Fit Center 3872 is at 2.421886 -0.961607 1.089299 ESP Fit Center 3873 is at 2.701684 -0.638704 1.089299 ESP Fit Center 3874 is at 0.456192 -1.250786 0.725256 ESP Fit Center 3875 is at 0.825447 -1.444586 0.725256 ESP Fit Center 3876 is at 1.230353 -1.544387 0.725256 ESP Fit Center 3877 is at 1.647376 -1.544387 0.725256 ESP Fit Center 3878 is at 2.052281 -1.444586 0.725256 ESP Fit Center 3879 is at 2.421537 -1.250786 0.725256 ESP Fit Center 3880 is at 2.733683 -0.974248 0.725256 ESP Fit Center 3881 is at 0.271778 -1.290619 0.319439 ESP Fit Center 3882 is at 0.626694 -1.513628 0.319439 ESP Fit Center 3883 is at 1.022336 -1.652069 0.319439 ESP Fit Center 3884 is at 1.438864 -1.699001 0.319439 ESP Fit Center 3885 is at 1.855393 -1.652069 0.319439 ESP Fit Center 3886 is at 2.251034 -1.513628 0.319439 ESP Fit Center 3887 is at 2.605951 -1.290619 0.319439 ESP Fit Center 3888 is at 0.361385 -1.416302 -0.107801 ESP Fit Center 3889 is at 0.728199 -1.610774 -0.107801 ESP Fit Center 3890 is at 1.128243 -1.721846 -0.107801 ESP Fit Center 3891 is at 1.542811 -1.744323 -0.107801 ESP Fit Center 3892 is at 1.952519 -1.677155 -0.107801 ESP Fit Center 3893 is at 2.338208 -1.523482 -0.107801 ESP Fit Center 3894 is at 2.681846 -1.290490 -0.107801 ESP Fit Center 3895 is at 0.626694 -1.513628 -0.535041 ESP Fit Center 3896 is at 1.022336 -1.652069 -0.535041 ESP Fit Center 3897 is at 1.438864 -1.699001 -0.535041 ESP Fit Center 3898 is at 1.855393 -1.652069 -0.535041 ESP Fit Center 3899 is at 2.251034 -1.513628 -0.535041 ESP Fit Center 3900 is at 2.605951 -1.290619 -0.535041 ESP Fit Center 3901 is at 0.825447 -1.444586 -0.940858 ESP Fit Center 3902 is at 1.230353 -1.544387 -0.940858 ESP Fit Center 3903 is at 1.647376 -1.544387 -0.940858 ESP Fit Center 3904 is at 2.052281 -1.444586 -0.940858 ESP Fit Center 3905 is at 2.421537 -1.250786 -0.940858 ESP Fit Center 3906 is at 1.225233 -1.312976 -1.304901 ESP Fit Center 3907 is at 1.652495 -1.312976 -1.304901 ESP Fit Center 3908 is at 2.062450 -1.192602 -1.304901 ESP Fit Center 3909 is at 2.421886 -0.961607 -1.304901 ESP Fit Center 3910 is at 1.646738 -1.006053 -1.608917 ESP Fit Center 3911 is at 2.037414 -0.863858 -1.608917 ESP Fit Center 3912 is at 2.355896 -0.596620 -1.608917 ESP Fit Center 3913 is at 1.331913 -0.913785 -2.024730 ESP Fit Center 3914 is at 1.727554 -0.775344 -2.024730 ESP Fit Center 3915 is at 2.082471 -0.552336 -2.024730 ESP Fit Center 3916 is at 2.378864 -0.255942 -2.024730 ESP Fit Center 3917 is at 2.601873 0.098974 -2.024730 ESP Fit Center 3918 is at 0.706873 2.628392 -2.430547 ESP Fit Center 3919 is at 0.301967 2.528592 -2.430547 ESP Fit Center 3920 is at -0.067288 2.334792 -2.430547 ESP Fit Center 3921 is at -0.379435 2.058254 -2.430547 ESP Fit Center 3922 is at 1.123896 -0.806103 -2.430547 ESP Fit Center 3923 is at 1.528801 -0.706303 -2.430547 ESP Fit Center 3924 is at 1.898057 -0.512502 -2.430547 ESP Fit Center 3925 is at 2.210203 -0.235965 -2.430547 ESP Fit Center 3926 is at 2.447099 0.107239 -2.430547 ESP Fit Center 3927 is at 1.538970 2.276608 -2.794591 ESP Fit Center 3928 is at 1.129015 2.396982 -2.794591 ESP Fit Center 3929 is at 0.701753 2.396982 -2.794591 ESP Fit Center 3930 is at 0.291798 2.276608 -2.794591 ESP Fit Center 3931 is at -0.067638 2.045613 -2.794591 ESP Fit Center 3932 is at -0.347435 1.722709 -2.794591 ESP Fit Center 3933 is at 1.129015 -0.574693 -2.794591 ESP Fit Center 3934 is at 1.538970 -0.454319 -2.794591 ESP Fit Center 3935 is at 1.898406 -0.223323 -2.794591 ESP Fit Center 3936 is at 2.178204 0.099580 -2.794591 ESP Fit Center 3937 is at 2.355695 0.488231 -2.794591 ESP Fit Center 3938 is at 2.112485 0.911145 -3.098607 ESP Fit Center 3939 is at 2.040291 1.320577 -3.098607 ESP Fit Center 3940 is at 1.832416 1.680626 -3.098607 ESP Fit Center 3941 is at 1.513934 1.947864 -3.098607 ESP Fit Center 3942 is at 1.123258 2.090058 -3.098607 ESP Fit Center 3943 is at 0.707510 2.090058 -3.098607 ESP Fit Center 3944 is at 0.316834 1.947864 -3.098607 ESP Fit Center 3945 is at -0.001648 1.680626 -3.098607 ESP Fit Center 3946 is at -0.209522 1.320577 -3.098607 ESP Fit Center 3947 is at 0.707510 -0.267769 -3.098607 ESP Fit Center 3948 is at 1.123258 -0.267769 -3.098607 ESP Fit Center 3949 is at 1.513934 -0.125575 -3.098607 ESP Fit Center 3950 is at 1.832416 0.141663 -3.098607 ESP Fit Center 3951 is at 2.040291 0.501712 -3.098607 ESP Fit Center 3952 is at 1.748441 0.911145 -3.327350 ESP Fit Center 3953 is at 1.636832 1.327673 -3.327350 ESP Fit Center 3954 is at 1.331913 1.632593 -3.327350 ESP Fit Center 3955 is at 0.915384 1.744201 -3.327350 ESP Fit Center 3956 is at 0.498856 1.632593 -3.327350 ESP Fit Center 3957 is at 0.193936 1.327673 -3.327350 ESP Fit Center 3958 is at 0.082327 0.911145 -3.327350 ESP Fit Center 3959 is at 0.193936 0.494616 -3.327350 ESP Fit Center 3960 is at 0.498856 0.189696 -3.327350 ESP Fit Center 3961 is at 0.915384 0.078088 -3.327350 ESP Fit Center 3962 is at 1.331913 0.189696 -3.327350 ESP Fit Center 3963 is at 1.636832 0.494616 -3.327350 ESP Fit Center 3964 is at 1.342624 0.911145 -3.469352 ESP Fit Center 3965 is at 1.129004 1.281146 -3.469352 ESP Fit Center 3966 is at 0.701764 1.281146 -3.469352 ESP Fit Center 3967 is at 0.488144 0.911145 -3.469352 ESP Fit Center 3968 is at 0.701764 0.541144 -3.469352 ESP Fit Center 3969 is at 1.129004 0.541144 -3.469352 ESP Fit Center 3970 is at 0.915384 0.911145 -3.517490 ESP Fit Center 3971 is at 1.044854 4.346379 0.865374 ESP Fit Center 3972 is at 0.654178 4.204184 0.865374 ESP Fit Center 3973 is at 0.335696 3.936946 0.865374 ESP Fit Center 3974 is at 1.466359 4.653302 0.561358 ESP Fit Center 3975 is at 1.039097 4.653302 0.561358 ESP Fit Center 3976 is at 0.629142 4.532929 0.561358 ESP Fit Center 3977 is at 0.269706 4.301933 0.561358 ESP Fit Center 3978 is at -0.010092 3.979030 0.561358 ESP Fit Center 3979 is at -0.187583 3.590378 0.561358 ESP Fit Center 3980 is at 1.866145 4.784912 0.197314 ESP Fit Center 3981 is at 1.461240 4.884713 0.197314 ESP Fit Center 3982 is at 1.044216 4.884713 0.197314 ESP Fit Center 3983 is at 0.639311 4.784912 0.197314 ESP Fit Center 3984 is at 0.270055 4.591112 0.197314 ESP Fit Center 3985 is at -0.042091 4.314574 0.197314 ESP Fit Center 3986 is at -0.278987 3.971371 0.197314 ESP Fit Center 3987 is at -0.426866 3.581448 0.197314 ESP Fit Center 3988 is at 2.064898 4.853954 -0.208502 ESP Fit Center 3989 is at 1.669256 4.992395 -0.208502 ESP Fit Center 3990 is at 1.252728 5.039327 -0.208502 ESP Fit Center 3991 is at 0.836200 4.992395 -0.208502 ESP Fit Center 3992 is at 0.440558 4.853954 -0.208502 ESP Fit Center 3993 is at 0.085641 4.630945 -0.208502 ESP Fit Center 3994 is at -0.210752 4.334552 -0.208502 ESP Fit Center 3995 is at -0.433761 3.979635 -0.208502 ESP Fit Center 3996 is at -0.572202 3.583993 -0.208502 ESP Fit Center 3997 is at 2.152072 4.863808 -0.635743 ESP Fit Center 3998 is at 1.766382 5.017481 -0.635743 ESP Fit Center 3999 is at 1.356675 5.084649 -0.635743 ESP Fit Center 4000 is at 0.942107 5.062172 -0.635743 ESP Fit Center 4001 is at 0.542063 4.951100 -0.635743 ESP Fit Center 4002 is at 0.175249 4.756628 -0.635743 ESP Fit Center 4003 is at -0.141183 4.487848 -0.635743 ESP Fit Center 4004 is at -0.392438 4.157328 -0.635743 ESP Fit Center 4005 is at -0.566766 3.780524 -0.635743 ESP Fit Center 4006 is at 2.419815 4.630945 -1.062983 ESP Fit Center 4007 is at 2.064898 4.853954 -1.062983 ESP Fit Center 4008 is at 1.669256 4.992395 -1.062983 ESP Fit Center 4009 is at 1.252728 5.039327 -1.062983 ESP Fit Center 4010 is at 0.836200 4.992395 -1.062983 ESP Fit Center 4011 is at 0.440558 4.853954 -1.062983 ESP Fit Center 4012 is at 0.085641 4.630945 -1.062983 ESP Fit Center 4013 is at -0.210752 4.334552 -1.062983 ESP Fit Center 4014 is at -0.433761 3.979635 -1.062983 ESP Fit Center 4015 is at -0.572202 3.583993 -1.062983 ESP Fit Center 4016 is at 2.235401 4.591112 -1.468799 ESP Fit Center 4017 is at 1.866145 4.784912 -1.468799 ESP Fit Center 4018 is at 1.461240 4.884713 -1.468799 ESP Fit Center 4019 is at 1.044216 4.884713 -1.468799 ESP Fit Center 4020 is at 0.639311 4.784912 -1.468799 ESP Fit Center 4021 is at 0.270055 4.591112 -1.468799 ESP Fit Center 4022 is at -0.042091 4.314574 -1.468799 ESP Fit Center 4023 is at -0.278987 3.971371 -1.468799 ESP Fit Center 4024 is at -0.426866 3.581448 -1.468799 ESP Fit Center 4025 is at -0.477132 3.167465 -1.468799 ESP Fit Center 4026 is at 2.235750 4.301933 -1.832843 ESP Fit Center 4027 is at 1.876314 4.532929 -1.832843 ESP Fit Center 4028 is at 1.466359 4.653302 -1.832843 ESP Fit Center 4029 is at 1.039097 4.653302 -1.832843 ESP Fit Center 4030 is at 0.629142 4.532929 -1.832843 ESP Fit Center 4031 is at 0.269706 4.301933 -1.832843 ESP Fit Center 4032 is at -0.010092 3.979030 -1.832843 ESP Fit Center 4033 is at -0.187583 3.590378 -1.832843 ESP Fit Center 4034 is at -0.248388 3.167465 -1.832843 ESP Fit Center 4035 is at 2.169760 3.936946 -2.136859 ESP Fit Center 4036 is at 1.851278 4.204184 -2.136859 ESP Fit Center 4037 is at 1.460602 4.346379 -2.136859 ESP Fit Center 4038 is at 1.044854 4.346379 -2.136859 ESP Fit Center 4039 is at 0.654178 4.204184 -2.136859 ESP Fit Center 4040 is at 0.335696 3.936946 -2.136859 ESP Fit Center 4041 is at 0.127822 3.576897 -2.136859 ESP Fit Center 4042 is at 0.055628 3.167465 -2.136859 ESP Fit Center 4043 is at 0.127822 2.758033 -2.136859 ESP Fit Center 4044 is at 1.974176 3.583993 -2.365603 ESP Fit Center 4045 is at 1.669256 3.888913 -2.365603 ESP Fit Center 4046 is at 1.252728 4.000522 -2.365603 ESP Fit Center 4047 is at 0.836200 3.888913 -2.365603 ESP Fit Center 4048 is at 0.531280 3.583993 -2.365603 ESP Fit Center 4049 is at 0.419671 3.167465 -2.365603 ESP Fit Center 4050 is at 0.531280 2.750937 -2.365603 ESP Fit Center 4051 is at 1.679968 3.167465 -2.507604 ESP Fit Center 4052 is at 1.466348 3.537466 -2.507604 ESP Fit Center 4053 is at 1.039108 3.537466 -2.507604 ESP Fit Center 4054 is at 0.825488 3.167465 -2.507604 ESP Fit Center 4055 is at 1.039108 2.797464 -2.507604 ESP Fit Center 4056 is at 1.252728 3.167465 -2.555743 ESP Fit Center 4057 is at 1.753508 2.473650 2.803786 ESP Fit Center 4058 is at 2.180749 2.473650 2.755648 ESP Fit Center 4059 is at 1.967129 2.843651 2.755648 ESP Fit Center 4060 is at 1.539888 2.843651 2.755648 ESP Fit Center 4061 is at 1.326268 2.473650 2.755648 ESP Fit Center 4062 is at 1.539888 2.103650 2.755648 ESP Fit Center 4063 is at 1.967129 2.103650 2.755648 ESP Fit Center 4064 is at 2.586565 2.473650 2.613646 ESP Fit Center 4065 is at 2.474957 2.890179 2.613646 ESP Fit Center 4066 is at 2.170037 3.195099 2.613646 ESP Fit Center 4067 is at 1.753508 3.306707 2.613646 ESP Fit Center 4068 is at 1.336980 3.195099 2.613646 ESP Fit Center 4069 is at 1.032060 2.890179 2.613646 ESP Fit Center 4070 is at 0.920452 2.473650 2.613646 ESP Fit Center 4071 is at 1.032060 2.057122 2.613646 ESP Fit Center 4072 is at 1.336980 1.752202 2.613646 ESP Fit Center 4073 is at 1.753508 1.640594 2.613646 ESP Fit Center 4074 is at 2.170037 1.752202 2.613646 ESP Fit Center 4075 is at 2.474957 2.057122 2.613646 ESP Fit Center 4076 is at 2.950609 2.473650 2.384903 ESP Fit Center 4077 is at 2.878415 2.883083 2.384903 ESP Fit Center 4078 is at 2.670541 3.243132 2.384903 ESP Fit Center 4079 is at 2.352059 3.510370 2.384903 ESP Fit Center 4080 is at 1.961383 3.652564 2.384903 ESP Fit Center 4081 is at 1.545634 3.652564 2.384903 ESP Fit Center 4082 is at 1.154958 3.510370 2.384903 ESP Fit Center 4083 is at 0.836476 3.243132 2.384903 ESP Fit Center 4084 is at 0.628602 2.883083 2.384903 ESP Fit Center 4085 is at 0.556408 2.473650 2.384903 ESP Fit Center 4086 is at 0.628602 2.064218 2.384903 ESP Fit Center 4087 is at 0.836476 1.704169 2.384903 ESP Fit Center 4088 is at 1.154958 1.436931 2.384903 ESP Fit Center 4089 is at 1.545634 1.294737 2.384903 ESP Fit Center 4090 is at 1.961383 1.294737 2.384903 ESP Fit Center 4091 is at 2.352059 1.436931 2.384903 ESP Fit Center 4092 is at 2.670541 1.704169 2.384903 ESP Fit Center 4093 is at 3.193819 2.896564 2.080887 ESP Fit Center 4094 is at 3.016328 3.285215 2.080887 ESP Fit Center 4095 is at 2.736531 3.608119 2.080887 ESP Fit Center 4096 is at 2.377095 3.839114 2.080887 ESP Fit Center 4097 is at 1.967140 3.959488 2.080887 ESP Fit Center 4098 is at 1.539877 3.959488 2.080887 ESP Fit Center 4099 is at 1.129922 3.839114 2.080887 ESP Fit Center 4100 is at 0.770486 3.608119 2.080887 ESP Fit Center 4101 is at 0.490689 3.285215 2.080887 ESP Fit Center 4102 is at 0.313198 2.896564 2.080887 ESP Fit Center 4103 is at 1.129922 1.108187 2.080887 ESP Fit Center 4104 is at 1.539877 0.987813 2.080887 ESP Fit Center 4105 is at 1.967140 0.987813 2.080887 ESP Fit Center 4106 is at 2.377095 1.108187 2.080887 ESP Fit Center 4107 is at 3.285224 3.277557 1.716843 ESP Fit Center 4108 is at 3.048327 3.620760 1.716843 ESP Fit Center 4109 is at 2.736181 3.897297 1.716843 ESP Fit Center 4110 is at 2.366925 4.091098 1.716843 ESP Fit Center 4111 is at 1.962020 4.190898 1.716843 ESP Fit Center 4112 is at 1.544997 4.190898 1.716843 ESP Fit Center 4113 is at 1.140092 4.091098 1.716843 ESP Fit Center 4114 is at 0.770836 3.897297 1.716843 ESP Fit Center 4115 is at 0.458690 3.620760 1.716843 ESP Fit Center 4116 is at 0.221793 3.277557 1.716843 ESP Fit Center 4117 is at 1.962020 0.756403 1.716843 ESP Fit Center 4118 is at 3.216989 3.640737 1.311026 ESP Fit Center 4119 is at 2.920595 3.937131 1.311026 ESP Fit Center 4120 is at 2.565679 4.160139 1.311026 ESP Fit Center 4121 is at 2.170037 4.298581 1.311026 ESP Fit Center 4122 is at 1.753508 4.345512 1.311026 ESP Fit Center 4123 is at 1.336980 4.298581 1.311026 ESP Fit Center 4124 is at 0.941338 4.160139 1.311026 ESP Fit Center 4125 is at 0.586422 3.937131 1.311026 ESP Fit Center 4126 is at 0.290028 3.640737 1.311026 ESP Fit Center 4127 is at 5.091084 2.073659 -2.193717 ESP Fit Center 4128 is at 2.802694 0.248729 -2.193717 ESP Fit Center 4129 is at 4.949082 2.073659 -2.599533 ESP Fit Center 4130 is at 4.898816 2.487641 -2.599533 ESP Fit Center 4131 is at 4.750937 2.877565 -2.599533 ESP Fit Center 4132 is at 4.514041 3.220768 -2.599533 ESP Fit Center 4133 is at 4.201895 3.497306 -2.599533 ESP Fit Center 4134 is at 3.832639 3.691106 -2.599533 ESP Fit Center 4135 is at 3.427734 3.790906 -2.599533 ESP Fit Center 4136 is at 3.010711 3.790906 -2.599533 ESP Fit Center 4137 is at 2.605805 3.691106 -2.599533 ESP Fit Center 4138 is at 2.236550 3.497306 -2.599533 ESP Fit Center 4139 is at 1.924403 3.220768 -2.599533 ESP Fit Center 4140 is at 1.687507 2.877565 -2.599533 ESP Fit Center 4141 is at 1.539629 2.487641 -2.599533 ESP Fit Center 4142 is at 2.605805 0.456211 -2.599533 ESP Fit Center 4143 is at 3.010711 0.356411 -2.599533 ESP Fit Center 4144 is at 4.720339 2.073659 -2.963577 ESP Fit Center 4145 is at 4.659533 2.496572 -2.963577 ESP Fit Center 4146 is at 4.482042 2.885224 -2.963577 ESP Fit Center 4147 is at 4.202244 3.208127 -2.963577 ESP Fit Center 4148 is at 3.842808 3.439122 -2.963577 ESP Fit Center 4149 is at 3.432853 3.559496 -2.963577 ESP Fit Center 4150 is at 3.005591 3.559496 -2.963577 ESP Fit Center 4151 is at 2.595636 3.439122 -2.963577 ESP Fit Center 4152 is at 2.236200 3.208127 -2.963577 ESP Fit Center 4153 is at 1.956403 2.885224 -2.963577 ESP Fit Center 4154 is at 1.778911 2.496572 -2.963577 ESP Fit Center 4155 is at 1.718106 2.073659 -2.963577 ESP Fit Center 4156 is at 2.595636 0.708195 -2.963577 ESP Fit Center 4157 is at 3.005591 0.587822 -2.963577 ESP Fit Center 4158 is at 4.659533 1.650745 -2.963577 ESP Fit Center 4159 is at 4.416323 2.073659 -3.267593 ESP Fit Center 4160 is at 4.344129 2.483091 -3.267593 ESP Fit Center 4161 is at 4.136254 2.843140 -3.267593 ESP Fit Center 4162 is at 3.817772 3.110378 -3.267593 ESP Fit Center 4163 is at 3.427096 3.252573 -3.267593 ESP Fit Center 4164 is at 3.011348 3.252573 -3.267593 ESP Fit Center 4165 is at 2.620672 3.110378 -3.267593 ESP Fit Center 4166 is at 2.302190 2.843140 -3.267593 ESP Fit Center 4167 is at 2.094316 2.483091 -3.267593 ESP Fit Center 4168 is at 2.022122 2.073659 -3.267593 ESP Fit Center 4169 is at 2.094316 1.664226 -3.267593 ESP Fit Center 4170 is at 2.302190 1.304177 -3.267593 ESP Fit Center 4171 is at 2.620672 1.036939 -3.267593 ESP Fit Center 4172 is at 3.011348 0.894745 -3.267593 ESP Fit Center 4173 is at 3.427096 0.894745 -3.267593 ESP Fit Center 4174 is at 3.817772 1.036939 -3.267593 ESP Fit Center 4175 is at 4.136254 1.304177 -3.267593 ESP Fit Center 4176 is at 4.344129 1.664226 -3.267593 ESP Fit Center 4177 is at 4.052279 2.073659 -3.496337 ESP Fit Center 4178 is at 3.940670 2.490187 -3.496337 ESP Fit Center 4179 is at 3.635751 2.795107 -3.496337 ESP Fit Center 4180 is at 3.219222 2.906716 -3.496337 ESP Fit Center 4181 is at 2.802694 2.795107 -3.496337 ESP Fit Center 4182 is at 2.497774 2.490187 -3.496337 ESP Fit Center 4183 is at 2.386165 2.073659 -3.496337 ESP Fit Center 4184 is at 2.497774 1.657130 -3.496337 ESP Fit Center 4185 is at 2.802694 1.352210 -3.496337 ESP Fit Center 4186 is at 3.219222 1.240602 -3.496337 ESP Fit Center 4187 is at 3.635751 1.352210 -3.496337 ESP Fit Center 4188 is at 3.940670 1.657130 -3.496337 ESP Fit Center 4189 is at 3.646462 2.073659 -3.638338 ESP Fit Center 4190 is at 3.432842 2.443660 -3.638338 ESP Fit Center 4191 is at 3.005602 2.443660 -3.638338 ESP Fit Center 4192 is at 2.791982 2.073659 -3.638338 ESP Fit Center 4193 is at 3.005602 1.703658 -3.638338 ESP Fit Center 4194 is at 3.432842 1.703658 -3.638338 ESP Fit Center 4195 is at 3.219222 2.073659 -3.686476 ESP Fit Center 4196 is at 3.861576 3.616263 1.324417 ESP Fit Center 4197 is at 3.434336 3.616263 1.324417 ESP Fit Center 4198 is at 4.369405 3.662790 1.182416 ESP Fit Center 4199 is at 4.064485 3.967710 1.182416 ESP Fit Center 4200 is at 3.647956 4.079319 1.182416 ESP Fit Center 4201 is at 3.231428 3.967710 1.182416 ESP Fit Center 4202 is at 4.772863 3.655695 0.953672 ESP Fit Center 4203 is at 4.564988 4.015743 0.953672 ESP Fit Center 4204 is at 4.246506 4.282981 0.953672 ESP Fit Center 4205 is at 3.855831 4.425176 0.953672 ESP Fit Center 4206 is at 3.440082 4.425176 0.953672 ESP Fit Center 4207 is at 3.049406 4.282981 0.953672 ESP Fit Center 4208 is at 5.088267 3.669175 0.649656 ESP Fit Center 4209 is at 4.910776 4.057827 0.649656 ESP Fit Center 4210 is at 4.630978 4.380730 0.649656 ESP Fit Center 4211 is at 4.271543 4.611726 0.649656 ESP Fit Center 4212 is at 3.861587 4.732099 0.649656 ESP Fit Center 4213 is at 3.434325 4.732099 0.649656 ESP Fit Center 4214 is at 3.024370 4.611726 0.649656 ESP Fit Center 4215 is at 2.664934 4.380730 0.649656 ESP Fit Center 4216 is at 5.377816 3.246262 0.285612 ESP Fit Center 4217 is at 5.327550 3.660245 0.285612 ESP Fit Center 4218 is at 5.179671 4.050168 0.285612 ESP Fit Center 4219 is at 4.942775 4.393372 0.285612 ESP Fit Center 4220 is at 4.630629 4.669909 0.285612 ESP Fit Center 4221 is at 4.261373 4.863709 0.285612 ESP Fit Center 4222 is at 3.856468 4.963510 0.285612 ESP Fit Center 4223 is at 3.439445 4.963510 0.285612 ESP Fit Center 4224 is at 3.034539 4.863709 0.285612 ESP Fit Center 4225 is at 2.665284 4.669909 0.285612 ESP Fit Center 4226 is at 5.519818 3.246262 -0.120204 ESP Fit Center 4227 is at 5.472886 3.662790 -0.120204 ESP Fit Center 4228 is at 5.334445 4.058432 -0.120204 ESP Fit Center 4229 is at 5.111437 4.413349 -0.120204 ESP Fit Center 4230 is at 4.815043 4.709742 -0.120204 ESP Fit Center 4231 is at 4.460127 4.932751 -0.120204 ESP Fit Center 4232 is at 4.064485 5.071192 -0.120204 ESP Fit Center 4233 is at 3.647956 5.118124 -0.120204 ESP Fit Center 4234 is at 3.231428 5.071192 -0.120204 ESP Fit Center 4235 is at 2.835786 4.932751 -0.120204 ESP Fit Center 4236 is at 2.480870 4.709742 -0.120204 ESP Fit Center 4237 is at 5.567956 3.246262 -0.547445 ESP Fit Center 4238 is at 5.523068 3.659005 -0.547445 ESP Fit Center 4239 is at 5.390501 4.052449 -0.547445 ESP Fit Center 4240 is at 5.176455 4.408197 -0.547445 ESP Fit Center 4241 is at 4.890938 4.709613 -0.547445 ESP Fit Center 4242 is at 4.547300 4.942605 -0.547445 ESP Fit Center 4243 is at 4.161611 5.096278 -0.547445 ESP Fit Center 4244 is at 3.751903 5.163446 -0.547445 ESP Fit Center 4245 is at 3.337335 5.140969 -0.547445 ESP Fit Center 4246 is at 2.937291 5.029897 -0.547445 ESP Fit Center 4247 is at 2.570477 4.835425 -0.547445 ESP Fit Center 4248 is at 5.519818 3.246262 -0.974685 ESP Fit Center 4249 is at 5.472886 3.662790 -0.974685 ESP Fit Center 4250 is at 5.334445 4.058432 -0.974685 ESP Fit Center 4251 is at 5.111437 4.413349 -0.974685 ESP Fit Center 4252 is at 4.815043 4.709742 -0.974685 ESP Fit Center 4253 is at 4.460127 4.932751 -0.974685 ESP Fit Center 4254 is at 4.064485 5.071192 -0.974685 ESP Fit Center 4255 is at 3.647956 5.118124 -0.974685 ESP Fit Center 4256 is at 3.231428 5.071192 -0.974685 ESP Fit Center 4257 is at 2.835786 4.932751 -0.974685 ESP Fit Center 4258 is at 2.480870 4.709742 -0.974685 ESP Fit Center 4259 is at 5.377816 3.246262 -1.380501 ESP Fit Center 4260 is at 5.327550 3.660245 -1.380501 ESP Fit Center 4261 is at 5.179671 4.050168 -1.380501 ESP Fit Center 4262 is at 4.942775 4.393372 -1.380501 ESP Fit Center 4263 is at 4.630629 4.669909 -1.380501 ESP Fit Center 4264 is at 4.261373 4.863709 -1.380501 ESP Fit Center 4265 is at 3.856468 4.963510 -1.380501 ESP Fit Center 4266 is at 3.439445 4.963510 -1.380501 ESP Fit Center 4267 is at 3.034539 4.863709 -1.380501 ESP Fit Center 4268 is at 2.665284 4.669909 -1.380501 ESP Fit Center 4269 is at 5.149073 3.246262 -1.744545 ESP Fit Center 4270 is at 5.088267 3.669175 -1.744545 ESP Fit Center 4271 is at 4.910776 4.057827 -1.744545 ESP Fit Center 4272 is at 4.630978 4.380730 -1.744545 ESP Fit Center 4273 is at 4.271543 4.611726 -1.744545 ESP Fit Center 4274 is at 3.861587 4.732099 -1.744545 ESP Fit Center 4275 is at 3.434325 4.732099 -1.744545 ESP Fit Center 4276 is at 3.024370 4.611726 -1.744545 ESP Fit Center 4277 is at 2.664934 4.380730 -1.744545 ESP Fit Center 4278 is at 4.772863 3.655695 -2.048561 ESP Fit Center 4279 is at 4.564988 4.015743 -2.048561 ESP Fit Center 4280 is at 4.246506 4.282981 -2.048561 ESP Fit Center 4281 is at 3.855831 4.425176 -2.048561 ESP Fit Center 4282 is at 3.440082 4.425176 -2.048561 ESP Fit Center 4283 is at 3.049406 4.282981 -2.048561 ESP Fit Center 4284 is at 4.369405 3.662790 -2.277305 ESP Fit Center 4285 is at 4.064485 3.967710 -2.277305 ESP Fit Center 4286 is at 3.647956 4.079319 -2.277305 ESP Fit Center 4287 is at 4.101273 1.359174 3.012246 ESP Fit Center 4288 is at 4.528513 1.359174 2.964108 ESP Fit Center 4289 is at 4.314893 1.729175 2.964108 ESP Fit Center 4290 is at 3.887652 1.729175 2.964108 ESP Fit Center 4291 is at 3.674032 1.359174 2.964108 ESP Fit Center 4292 is at 3.887652 0.989173 2.964108 ESP Fit Center 4293 is at 4.314893 0.989173 2.964108 ESP Fit Center 4294 is at 4.934329 1.359174 2.822106 ESP Fit Center 4295 is at 4.822721 1.775702 2.822106 ESP Fit Center 4296 is at 4.517801 2.080622 2.822106 ESP Fit Center 4297 is at 4.101273 2.192231 2.822106 ESP Fit Center 4298 is at 3.684744 2.080622 2.822106 ESP Fit Center 4299 is at 3.379824 1.775702 2.822106 ESP Fit Center 4300 is at 3.268216 1.359174 2.822106 ESP Fit Center 4301 is at 3.379824 0.942645 2.822106 ESP Fit Center 4302 is at 3.684744 0.637726 2.822106 ESP Fit Center 4303 is at 5.226179 1.768606 2.593363 ESP Fit Center 4304 is at 5.018305 2.128655 2.593363 ESP Fit Center 4305 is at 4.699823 2.395893 2.593363 ESP Fit Center 4306 is at 4.309147 2.538088 2.593363 ESP Fit Center 4307 is at 3.893398 2.538088 2.593363 ESP Fit Center 4308 is at 3.502722 2.395893 2.593363 ESP Fit Center 4309 is at 3.184240 2.128655 2.593363 ESP Fit Center 4310 is at 2.976366 1.768606 2.593363 ESP Fit Center 4311 is at 2.904172 1.359174 2.593363 ESP Fit Center 4312 is at 2.976366 0.949741 2.593363 ESP Fit Center 4313 is at 3.184240 0.589693 2.593363 ESP Fit Center 4314 is at 3.502722 0.322454 2.593363 ESP Fit Center 4315 is at 5.541583 1.782087 2.289346 ESP Fit Center 4316 is at 5.364092 2.170739 2.289346 ESP Fit Center 4317 is at 5.084295 2.493642 2.289346 ESP Fit Center 4318 is at 4.724859 2.724637 2.289346 ESP Fit Center 4319 is at 4.314904 2.845011 2.289346 ESP Fit Center 4320 is at 3.887641 2.845011 2.289346 ESP Fit Center 4321 is at 3.477686 2.724637 2.289346 ESP Fit Center 4322 is at 3.118250 2.493642 2.289346 ESP Fit Center 4323 is at 2.600156 1.359174 2.289346 ESP Fit Center 4324 is at 2.660962 0.936260 2.289346 ESP Fit Center 4325 is at 2.838453 0.547609 2.289346 ESP Fit Center 4326 is at 3.118250 0.224706 2.289346 ESP Fit Center 4327 is at 5.780866 1.773156 1.925303 ESP Fit Center 4328 is at 5.632988 2.163080 1.925303 ESP Fit Center 4329 is at 5.396091 2.506283 1.925303 ESP Fit Center 4330 is at 5.083945 2.782821 1.925303 ESP Fit Center 4331 is at 4.714689 2.976621 1.925303 ESP Fit Center 4332 is at 4.309784 3.076421 1.925303 ESP Fit Center 4333 is at 3.892761 3.076421 1.925303 ESP Fit Center 4334 is at 3.487856 2.976621 1.925303 ESP Fit Center 4335 is at 2.421679 0.945191 1.925303 ESP Fit Center 4336 is at 2.569557 0.555268 1.925303 ESP Fit Center 4337 is at 2.806454 0.212064 1.925303 ESP Fit Center 4338 is at 3.118600 -0.064473 1.925303 ESP Fit Center 4339 is at 5.926203 1.775702 1.519486 ESP Fit Center 4340 is at 5.787762 2.171344 1.519486 ESP Fit Center 4341 is at 5.564753 2.526260 1.519486 ESP Fit Center 4342 is at 5.268359 2.822654 1.519486 ESP Fit Center 4343 is at 4.913443 3.045663 1.519486 ESP Fit Center 4344 is at 4.517801 3.184104 1.519486 ESP Fit Center 4345 is at 4.101273 3.231035 1.519486 ESP Fit Center 4346 is at 3.684744 3.184104 1.519486 ESP Fit Center 4347 is at 2.828557 0.144803 -2.056680 ESP Fit Center 4348 is at 2.875489 -0.271726 -2.056680 ESP Fit Center 4349 is at 3.013930 -0.667368 -2.056680 ESP Fit Center 4350 is at 3.236939 -1.022284 -2.056680 ESP Fit Center 4351 is at 3.533332 -1.318678 -2.056680 ESP Fit Center 4352 is at 3.888249 -1.541686 -2.056680 ESP Fit Center 4353 is at 4.283890 -1.680127 -2.056680 ESP Fit Center 4354 is at 6.430279 0.144803 -2.462496 ESP Fit Center 4355 is at 6.380013 0.558785 -2.462496 ESP Fit Center 4356 is at 6.232134 0.948709 -2.462496 ESP Fit Center 4357 is at 5.995238 1.291912 -2.462496 ESP Fit Center 4358 is at 5.683091 1.568450 -2.462496 ESP Fit Center 4359 is at 5.313836 1.762250 -2.462496 ESP Fit Center 4360 is at 2.970559 0.144803 -2.462496 ESP Fit Center 4361 is at 3.020825 -0.269180 -2.462496 ESP Fit Center 4362 is at 3.168704 -0.659103 -2.462496 ESP Fit Center 4363 is at 3.405600 -1.002307 -2.462496 ESP Fit Center 4364 is at 3.717746 -1.278844 -2.462496 ESP Fit Center 4365 is at 4.087002 -1.472645 -2.462496 ESP Fit Center 4366 is at 4.491907 -1.572445 -2.462496 ESP Fit Center 4367 is at 4.908930 -1.572445 -2.462496 ESP Fit Center 4368 is at 6.380013 -0.269180 -2.462496 ESP Fit Center 4369 is at 6.201535 0.144803 -2.826540 ESP Fit Center 4370 is at 6.140730 0.567716 -2.826540 ESP Fit Center 4371 is at 5.963238 0.956368 -2.826540 ESP Fit Center 4372 is at 5.683441 1.279271 -2.826540 ESP Fit Center 4373 is at 5.324005 1.510266 -2.826540 ESP Fit Center 4374 is at 4.914050 1.630640 -2.826540 ESP Fit Center 4375 is at 3.199302 0.144803 -2.826540 ESP Fit Center 4376 is at 3.260108 -0.278111 -2.826540 ESP Fit Center 4377 is at 3.437599 -0.666762 -2.826540 ESP Fit Center 4378 is at 3.717397 -0.989665 -2.826540 ESP Fit Center 4379 is at 4.076833 -1.220661 -2.826540 ESP Fit Center 4380 is at 4.486788 -1.341035 -2.826540 ESP Fit Center 4381 is at 4.914050 -1.341035 -2.826540 ESP Fit Center 4382 is at 5.324005 -1.220661 -2.826540 ESP Fit Center 4383 is at 5.683441 -0.989665 -2.826540 ESP Fit Center 4384 is at 5.963238 -0.666762 -2.826540 ESP Fit Center 4385 is at 6.140730 -0.278111 -2.826540 ESP Fit Center 4386 is at 5.897519 0.144803 -3.130556 ESP Fit Center 4387 is at 5.825325 0.554235 -3.130556 ESP Fit Center 4388 is at 5.617451 0.914284 -3.130556 ESP Fit Center 4389 is at 5.298969 1.181522 -3.130556 ESP Fit Center 4390 is at 4.908293 1.323716 -3.130556 ESP Fit Center 4391 is at 4.492545 1.323716 -3.130556 ESP Fit Center 4392 is at 3.575512 0.554235 -3.130556 ESP Fit Center 4393 is at 3.503318 0.144803 -3.130556 ESP Fit Center 4394 is at 3.575512 -0.264630 -3.130556 ESP Fit Center 4395 is at 3.783387 -0.624679 -3.130556 ESP Fit Center 4396 is at 4.101869 -0.891917 -3.130556 ESP Fit Center 4397 is at 4.492545 -1.034111 -3.130556 ESP Fit Center 4398 is at 4.908293 -1.034111 -3.130556 ESP Fit Center 4399 is at 5.298969 -0.891917 -3.130556 ESP Fit Center 4400 is at 5.617451 -0.624679 -3.130556 ESP Fit Center 4401 is at 5.825325 -0.264630 -3.130556 ESP Fit Center 4402 is at 5.533476 0.144803 -3.359300 ESP Fit Center 4403 is at 5.421867 0.561331 -3.359300 ESP Fit Center 4404 is at 5.116947 0.866251 -3.359300 ESP Fit Center 4405 is at 4.700419 0.977859 -3.359300 ESP Fit Center 4406 is at 4.283890 0.866251 -3.359300 ESP Fit Center 4407 is at 3.978971 0.561331 -3.359300 ESP Fit Center 4408 is at 3.867362 0.144803 -3.359300 ESP Fit Center 4409 is at 3.978971 -0.271726 -3.359300 ESP Fit Center 4410 is at 4.283890 -0.576646 -3.359300 ESP Fit Center 4411 is at 4.700419 -0.688254 -3.359300 ESP Fit Center 4412 is at 5.116947 -0.576646 -3.359300 ESP Fit Center 4413 is at 5.421867 -0.271726 -3.359300 ESP Fit Center 4414 is at 5.127659 0.144803 -3.501301 ESP Fit Center 4415 is at 4.914039 0.514804 -3.501301 ESP Fit Center 4416 is at 4.486799 0.514804 -3.501301 ESP Fit Center 4417 is at 4.273179 0.144803 -3.501301 ESP Fit Center 4418 is at 4.486799 -0.225198 -3.501301 ESP Fit Center 4419 is at 4.914039 -0.225198 -3.501301 ESP Fit Center 4420 is at 4.700419 0.144803 -3.549439 ESP Fit Center 4421 is at 8.386799 -0.858317 1.918576 ESP Fit Center 4422 is at 8.307169 -0.432338 1.918576 ESP Fit Center 4423 is at 8.079036 -1.652744 1.918576 ESP Fit Center 4424 is at 8.307169 -1.284296 1.918576 ESP Fit Center 4425 is at 8.716669 -0.858317 1.669470 ESP Fit Center 4426 is at 8.655541 -0.433160 1.669470 ESP Fit Center 4427 is at 8.477108 -0.042447 1.669470 ESP Fit Center 4428 is at 8.195827 0.282169 1.669470 ESP Fit Center 4429 is at 8.195827 -1.998802 1.669470 ESP Fit Center 4430 is at 8.477108 -1.674186 1.669470 ESP Fit Center 4431 is at 8.655541 -1.283473 1.669470 ESP Fit Center 4432 is at 8.995149 -0.858317 1.363991 ESP Fit Center 4433 is at 8.946965 -0.446077 1.363991 ESP Fit Center 4434 is at 8.805011 -0.056062 1.363991 ESP Fit Center 4435 is at 8.576940 0.290704 1.363991 ESP Fit Center 4436 is at 8.275047 0.575525 1.363991 ESP Fit Center 4437 is at 7.915607 0.783048 1.363991 ESP Fit Center 4438 is at 7.915607 -2.499682 1.363991 ESP Fit Center 4439 is at 8.275047 -2.292159 1.363991 ESP Fit Center 4440 is at 8.576940 -2.007337 1.363991 ESP Fit Center 4441 is at 8.805011 -1.660572 1.363991 ESP Fit Center 4442 is at 8.946965 -1.270556 1.363991 ESP Fit Center 4443 is at 9.212757 -0.858317 1.012544 ESP Fit Center 4444 is at 9.168939 -0.441419 1.012544 ESP Fit Center 4445 is at 9.039401 -0.042742 1.012544 ESP Fit Center 4446 is at 8.829804 0.320290 1.012544 ESP Fit Center 4447 is at 8.549309 0.631812 1.012544 ESP Fit Center 4448 is at 8.210174 0.878208 1.012544 ESP Fit Center 4449 is at 7.827221 1.048709 1.012544 ESP Fit Center 4450 is at 7.827221 -2.765343 1.012544 ESP Fit Center 4451 is at 8.210174 -2.594841 1.012544 ESP Fit Center 4452 is at 8.549309 -2.348445 1.012544 ESP Fit Center 4453 is at 8.829804 -2.036924 1.012544 ESP Fit Center 4454 is at 9.039401 -1.673891 1.012544 ESP Fit Center 4455 is at 9.168939 -1.275214 1.012544 ESP Fit Center 4456 is at 9.362080 -0.858317 0.627095 ESP Fit Center 4457 is at 9.320682 -0.437997 0.627095 ESP Fit Center 4458 is at 9.198079 -0.033829 0.627095 ESP Fit Center 4459 is at 8.998983 0.338653 0.627095 ESP Fit Center 4460 is at 8.731045 0.665137 0.627095 ESP Fit Center 4461 is at 8.404561 0.933076 0.627095 ESP Fit Center 4462 is at 8.032078 1.132172 0.627095 ESP Fit Center 4463 is at 8.032078 -2.848805 0.627095 ESP Fit Center 4464 is at 8.404561 -2.649709 0.627095 ESP Fit Center 4465 is at 8.731045 -2.381771 0.627095 ESP Fit Center 4466 is at 8.998983 -2.055287 0.627095 ESP Fit Center 4467 is at 9.198079 -1.682804 0.627095 ESP Fit Center 4468 is at 9.320682 -1.278637 0.627095 ESP Fit Center 4469 is at 9.438035 -0.858317 0.220771 ESP Fit Center 4470 is at 9.397728 -0.436202 0.220771 ESP Fit Center 4471 is at 9.278264 -0.029344 0.220771 ESP Fit Center 4472 is at 9.083960 0.347553 0.220771 ESP Fit Center 4473 is at 8.821839 0.680866 0.220771 ESP Fit Center 4474 is at 8.501376 0.958550 0.220771 ESP Fit Center 4475 is at 8.134151 1.170567 0.220771 ESP Fit Center 4476 is at 7.733438 1.309255 0.220771 ESP Fit Center 4477 is at 7.733438 -3.025889 0.220771 ESP Fit Center 4478 is at 8.134151 -2.887200 0.220771 ESP Fit Center 4479 is at 8.501376 -2.675183 0.220771 ESP Fit Center 4480 is at 8.821839 -2.397500 0.220771 ESP Fit Center 4481 is at 9.083960 -2.064186 0.220771 ESP Fit Center 4482 is at 9.278264 -1.687289 0.220771 ESP Fit Center 4483 is at 9.397728 -1.280431 0.220771 ESP Fit Center 4484 is at 9.438035 -0.858317 -0.192592 ESP Fit Center 4485 is at 9.397728 -0.436202 -0.192592 ESP Fit Center 4486 is at 9.278264 -0.029344 -0.192592 ESP Fit Center 4487 is at 9.083960 0.347553 -0.192592 ESP Fit Center 4488 is at 8.821839 0.680866 -0.192592 ESP Fit Center 4489 is at 8.501376 0.958550 -0.192592 ESP Fit Center 4490 is at 8.134151 1.170567 -0.192592 ESP Fit Center 4491 is at 7.733438 1.309255 -0.192592 ESP Fit Center 4492 is at 7.733438 -3.025889 -0.192592 ESP Fit Center 4493 is at 8.134151 -2.887200 -0.192592 ESP Fit Center 4494 is at 8.501376 -2.675183 -0.192592 ESP Fit Center 4495 is at 8.821839 -2.397500 -0.192592 ESP Fit Center 4496 is at 9.083960 -2.064186 -0.192592 ESP Fit Center 4497 is at 9.278264 -1.687289 -0.192592 ESP Fit Center 4498 is at 9.397728 -1.280431 -0.192592 ESP Fit Center 4499 is at 9.362080 -0.858317 -0.598915 ESP Fit Center 4500 is at 9.320682 -0.437997 -0.598915 ESP Fit Center 4501 is at 9.198079 -0.033829 -0.598915 ESP Fit Center 4502 is at 8.998983 0.338653 -0.598915 ESP Fit Center 4503 is at 8.731045 0.665137 -0.598915 ESP Fit Center 4504 is at 8.404561 0.933076 -0.598915 ESP Fit Center 4505 is at 8.032078 1.132172 -0.598915 ESP Fit Center 4506 is at 7.627911 1.254775 -0.598915 ESP Fit Center 4507 is at 7.627911 -2.971408 -0.598915 ESP Fit Center 4508 is at 8.032078 -2.848805 -0.598915 ESP Fit Center 4509 is at 8.404561 -2.649709 -0.598915 ESP Fit Center 4510 is at 8.731045 -2.381771 -0.598915 ESP Fit Center 4511 is at 8.998983 -2.055287 -0.598915 ESP Fit Center 4512 is at 9.198079 -1.682804 -0.598915 ESP Fit Center 4513 is at 9.320682 -1.278637 -0.598915 ESP Fit Center 4514 is at 9.212757 -0.858317 -0.984364 ESP Fit Center 4515 is at 9.168939 -0.441419 -0.984364 ESP Fit Center 4516 is at 9.039401 -0.042742 -0.984364 ESP Fit Center 4517 is at 8.829804 0.320290 -0.984364 ESP Fit Center 4518 is at 8.549309 0.631812 -0.984364 ESP Fit Center 4519 is at 8.210174 0.878208 -0.984364 ESP Fit Center 4520 is at 7.827221 1.048709 -0.984364 ESP Fit Center 4521 is at 7.417188 1.135865 -0.984364 ESP Fit Center 4522 is at 7.417188 -2.852498 -0.984364 ESP Fit Center 4523 is at 7.827221 -2.765343 -0.984364 ESP Fit Center 4524 is at 8.210174 -2.594841 -0.984364 ESP Fit Center 4525 is at 8.549309 -2.348445 -0.984364 ESP Fit Center 4526 is at 8.829804 -2.036924 -0.984364 ESP Fit Center 4527 is at 9.039401 -1.673891 -0.984364 ESP Fit Center 4528 is at 9.168939 -1.275214 -0.984364 ESP Fit Center 4529 is at 8.995149 -0.858317 -1.335812 ESP Fit Center 4530 is at 8.946965 -0.446077 -1.335812 ESP Fit Center 4531 is at 8.805011 -0.056062 -1.335812 ESP Fit Center 4532 is at 8.576940 0.290704 -1.335812 ESP Fit Center 4533 is at 8.275047 0.575525 -1.335812 ESP Fit Center 4534 is at 7.915607 0.783048 -1.335812 ESP Fit Center 4535 is at 7.517997 0.902085 -1.335812 ESP Fit Center 4536 is at 7.517997 -2.618718 -1.335812 ESP Fit Center 4537 is at 7.915607 -2.499682 -1.335812 ESP Fit Center 4538 is at 8.275047 -2.292159 -1.335812 ESP Fit Center 4539 is at 8.576940 -2.007337 -1.335812 ESP Fit Center 4540 is at 8.805011 -1.660572 -1.335812 ESP Fit Center 4541 is at 8.946965 -1.270556 -1.335812 ESP Fit Center 4542 is at 8.716669 -0.858317 -1.641290 ESP Fit Center 4543 is at 8.655541 -0.433160 -1.641290 ESP Fit Center 4544 is at 8.477108 -0.042447 -1.641290 ESP Fit Center 4545 is at 8.195827 0.282169 -1.641290 ESP Fit Center 4546 is at 7.834484 0.514389 -1.641290 ESP Fit Center 4547 is at 7.422355 0.635401 -1.641290 ESP Fit Center 4548 is at 7.422355 -2.352035 -1.641290 ESP Fit Center 4549 is at 7.834484 -2.231023 -1.641290 ESP Fit Center 4550 is at 8.195827 -1.998802 -1.641290 ESP Fit Center 4551 is at 8.477108 -1.674186 -1.641290 ESP Fit Center 4552 is at 8.655541 -1.283473 -1.641290 ESP Fit Center 4553 is at 8.386799 -0.858317 -1.890397 ESP Fit Center 4554 is at 8.307169 -0.432338 -1.890397 ESP Fit Center 4555 is at 8.079036 -0.063889 -1.890397 ESP Fit Center 4556 is at 7.733209 0.197267 -1.890397 ESP Fit Center 4557 is at 7.316394 0.315861 -1.890397 ESP Fit Center 4558 is at 7.316394 -2.032494 -1.890397 ESP Fit Center 4559 is at 7.733209 -1.913900 -1.890397 ESP Fit Center 4560 is at 8.079036 -1.652744 -1.890397 ESP Fit Center 4561 is at 8.307169 -1.284296 -1.890397 ESP Fit Center 4562 is at 8.016772 -0.858317 -2.074648 ESP Fit Center 4563 is at 7.908362 -0.453726 -2.074648 ESP Fit Center 4564 is at 7.612181 -0.157545 -2.074648 ESP Fit Center 4565 is at 7.207591 -0.049135 -2.074648 ESP Fit Center 4566 is at 7.207591 -1.667498 -2.074648 ESP Fit Center 4567 is at 7.612181 -1.559088 -2.074648 ESP Fit Center 4568 is at 7.908362 -1.262907 -2.074648 ESP Fit Center 4569 is at 7.619190 -0.858317 -2.187770 ESP Fit Center 4570 is at 7.413390 -0.501862 -2.187770 ESP Fit Center 4571 is at 7.413390 -1.214772 -2.187770 ESP Fit Center 4572 is at 7.207591 -0.858317 -2.225910 ESP Fit Center 4573 is at 4.388340 -2.671793 2.083993 ESP Fit Center 4574 is at 4.684521 -2.967974 2.083993 ESP Fit Center 4575 is at 5.089111 -3.076384 2.083993 ESP Fit Center 4576 is at 3.929982 -2.483882 1.899742 ESP Fit Center 4577 is at 4.086528 -2.887976 1.899742 ESP Fit Center 4578 is at 4.378480 -3.208231 1.899742 ESP Fit Center 4579 is at 4.766406 -3.401395 1.899742 ESP Fit Center 4580 is at 5.197915 -3.441381 1.899742 ESP Fit Center 4581 is at 5.614730 -3.322787 1.899742 ESP Fit Center 4582 is at 3.580033 -2.267203 1.650636 ESP Fit Center 4583 is at 3.641161 -2.692359 1.650636 ESP Fit Center 4584 is at 3.819594 -3.083072 1.650636 ESP Fit Center 4585 is at 4.100875 -3.407688 1.650636 ESP Fit Center 4586 is at 4.462218 -3.639909 1.650636 ESP Fit Center 4587 is at 4.874347 -3.760921 1.650636 ESP Fit Center 4588 is at 3.313640 -2.059680 1.345157 ESP Fit Center 4589 is at 3.313640 -2.474726 1.345157 ESP Fit Center 4590 is at 3.409356 -2.878584 1.345157 ESP Fit Center 4591 is at 3.595628 -3.249482 1.345157 ESP Fit Center 4592 is at 3.862414 -3.567426 1.345157 ESP Fit Center 4593 is at 4.195332 -3.815274 1.345157 ESP Fit Center 4594 is at 4.576434 -3.979665 1.345157 ESP Fit Center 4595 is at 3.127763 -1.850305 0.993709 ESP Fit Center 4596 is at 3.083946 -2.267203 0.993709 ESP Fit Center 4597 is at 3.127763 -2.684100 0.993709 ESP Fit Center 4598 is at 3.257301 -3.082777 0.993709 ESP Fit Center 4599 is at 3.466898 -3.445810 0.993709 ESP Fit Center 4600 is at 3.747394 -3.757331 0.993709 ESP Fit Center 4601 is at 4.086528 -4.003727 0.993709 ESP Fit Center 4602 is at 4.469481 -4.174229 0.993709 ESP Fit Center 4603 is at 2.976020 -1.846883 0.608261 ESP Fit Center 4604 is at 2.934622 -2.267203 0.608261 ESP Fit Center 4605 is at 2.976020 -2.687523 0.608261 ESP Fit Center 4606 is at 3.098623 -3.091690 0.608261 ESP Fit Center 4607 is at 3.297719 -3.464173 0.608261 ESP Fit Center 4608 is at 3.565657 -3.790657 0.608261 ESP Fit Center 4609 is at 3.892141 -4.058595 0.608261 ESP Fit Center 4610 is at 4.264624 -4.257691 0.608261 ESP Fit Center 4611 is at 2.949015 -1.638814 0.201937 ESP Fit Center 4612 is at 2.868766 -2.055186 0.201937 ESP Fit Center 4613 is at 2.868766 -2.479220 0.201937 ESP Fit Center 4614 is at 2.949015 -2.895592 0.201937 ESP Fit Center 4615 is at 3.106613 -3.289252 0.201937 ESP Fit Center 4616 is at 3.335864 -3.645972 0.201937 ESP Fit Center 4617 is at 3.628481 -3.952860 0.201937 ESP Fit Center 4618 is at 3.973889 -4.198824 0.201937 ESP Fit Center 4619 is at 4.359604 -4.374975 0.201937 ESP Fit Center 4620 is at 2.949015 -1.638814 -0.211426 ESP Fit Center 4621 is at 2.868766 -2.055186 -0.211426 ESP Fit Center 4622 is at 2.868766 -2.479220 -0.211426 ESP Fit Center 4623 is at 2.949015 -2.895592 -0.211426 ESP Fit Center 4624 is at 3.106613 -3.289252 -0.211426 ESP Fit Center 4625 is at 3.335864 -3.645972 -0.211426 ESP Fit Center 4626 is at 3.628481 -3.952860 -0.211426 ESP Fit Center 4627 is at 3.973889 -4.198824 -0.211426 ESP Fit Center 4628 is at 4.359604 -4.374975 -0.211426 ESP Fit Center 4629 is at 2.976020 -1.846883 -0.617750 ESP Fit Center 4630 is at 2.934622 -2.267203 -0.617750 ESP Fit Center 4631 is at 2.976020 -2.687523 -0.617750 ESP Fit Center 4632 is at 3.098623 -3.091690 -0.617750 ESP Fit Center 4633 is at 3.297719 -3.464173 -0.617750 ESP Fit Center 4634 is at 3.565657 -3.790657 -0.617750 ESP Fit Center 4635 is at 3.892141 -4.058595 -0.617750 ESP Fit Center 4636 is at 4.264624 -4.257691 -0.617750 ESP Fit Center 4637 is at 3.127763 -1.850305 -1.003198 ESP Fit Center 4638 is at 3.083946 -2.267203 -1.003198 ESP Fit Center 4639 is at 3.127763 -2.684100 -1.003198 ESP Fit Center 4640 is at 3.257301 -3.082777 -1.003198 ESP Fit Center 4641 is at 3.466898 -3.445810 -1.003198 ESP Fit Center 4642 is at 3.747394 -3.757331 -1.003198 ESP Fit Center 4643 is at 4.086528 -4.003727 -1.003198 ESP Fit Center 4644 is at 4.469481 -4.174229 -1.003198 ESP Fit Center 4645 is at 3.409356 -1.655822 -1.354646 ESP Fit Center 4646 is at 3.313640 -2.059680 -1.354646 ESP Fit Center 4647 is at 3.313640 -2.474726 -1.354646 ESP Fit Center 4648 is at 3.409356 -2.878584 -1.354646 ESP Fit Center 4649 is at 3.595628 -3.249482 -1.354646 ESP Fit Center 4650 is at 3.862414 -3.567426 -1.354646 ESP Fit Center 4651 is at 4.195332 -3.815274 -1.354646 ESP Fit Center 4652 is at 4.576434 -3.979665 -1.354646 ESP Fit Center 4653 is at 3.641161 -1.842046 -1.660124 ESP Fit Center 4654 is at 3.580033 -2.267203 -1.660124 ESP Fit Center 4655 is at 3.641161 -2.692359 -1.660124 ESP Fit Center 4656 is at 3.819594 -3.083072 -1.660124 ESP Fit Center 4657 is at 4.100875 -3.407688 -1.660124 ESP Fit Center 4658 is at 4.462218 -3.639909 -1.660124 ESP Fit Center 4659 is at 4.874347 -3.760921 -1.660124 ESP Fit Center 4660 is at 3.929982 -2.050524 -1.909231 ESP Fit Center 4661 is at 3.929982 -2.483882 -1.909231 ESP Fit Center 4662 is at 4.086528 -2.887976 -1.909231 ESP Fit Center 4663 is at 4.378480 -3.208231 -1.909231 ESP Fit Center 4664 is at 4.766406 -3.401395 -1.909231 ESP Fit Center 4665 is at 5.197915 -3.441381 -1.909231 ESP Fit Center 4666 is at 6.188690 -2.693182 -1.909231 ESP Fit Center 4667 is at 4.388340 -1.862612 -2.093482 ESP Fit Center 4668 is at 4.279930 -2.267203 -2.093482 ESP Fit Center 4669 is at 4.388340 -2.671793 -2.093482 ESP Fit Center 4670 is at 4.684521 -2.967974 -2.093482 ESP Fit Center 4671 is at 5.089111 -3.076384 -2.093482 ESP Fit Center 4672 is at 5.493702 -2.967974 -2.093482 ESP Fit Center 4673 is at 5.789883 -2.671793 -2.093482 ESP Fit Center 4674 is at 5.500710 -2.267203 -2.206604 ESP Fit Center 4675 is at 4.677512 -2.267203 -2.206604 ESP Fit Center 4676 is at 4.883312 -2.623658 -2.206604 ESP Fit Center 4677 is at 5.294911 -2.623658 -2.206604 ESP Fit Center 4678 is at 5.089111 -2.267203 -2.244744 ESP Fit Center 4679 is at 5.480397 -0.586959 4.093126 ESP Fit Center 4680 is at 5.274597 -0.230504 4.054986 ESP Fit Center 4681 is at 5.068798 -0.586959 4.054986 ESP Fit Center 4682 is at 5.274597 -0.943414 4.054986 ESP Fit Center 4683 is at 5.480397 0.222222 3.941864 ESP Fit Center 4684 is at 5.075806 0.113813 3.941864 ESP Fit Center 4685 is at 4.779625 -0.182368 3.941864 ESP Fit Center 4686 is at 4.671216 -0.586959 3.941864 ESP Fit Center 4687 is at 4.779625 -0.991550 3.941864 ESP Fit Center 4688 is at 5.075806 -1.287731 3.941864 ESP Fit Center 4689 is at 5.480397 -1.396140 3.941864 ESP Fit Center 4690 is at 5.589201 0.587219 3.757613 ESP Fit Center 4691 is at 5.157691 0.547233 3.757613 ESP Fit Center 4692 is at 4.769765 0.354069 3.757613 ESP Fit Center 4693 is at 4.477814 0.033814 3.757613 ESP Fit Center 4694 is at 4.321267 -0.370280 3.757613 ESP Fit Center 4695 is at 4.321267 -0.803638 3.757613 ESP Fit Center 4696 is at 4.477814 -1.207732 3.757613 ESP Fit Center 4697 is at 4.769765 -1.527987 3.757613 ESP Fit Center 4698 is at 5.157691 -1.721152 3.757613 ESP Fit Center 4699 is at 5.589201 -1.761137 3.757613 ESP Fit Center 4700 is at 5.695161 0.906759 3.508506 ESP Fit Center 4701 is at 5.265633 0.906759 3.508506 ESP Fit Center 4702 is at 4.853503 0.785747 3.508506 ESP Fit Center 4703 is at 4.492161 0.553526 3.508506 ESP Fit Center 4704 is at 4.210880 0.228910 3.508506 ESP Fit Center 4705 is at 4.032447 -0.161803 3.508506 ESP Fit Center 4706 is at 3.971319 -0.586959 3.508506 ESP Fit Center 4707 is at 4.032447 -1.012116 3.508506 ESP Fit Center 4708 is at 4.210880 -1.402828 3.508506 ESP Fit Center 4709 is at 4.492161 -1.727444 3.508506 ESP Fit Center 4710 is at 4.853503 -1.959665 3.508506 ESP Fit Center 4711 is at 5.265633 -2.080677 3.508506 ESP Fit Center 4712 is at 5.695161 -2.080677 3.508506 ESP Fit Center 4713 is at 5.790803 1.173442 3.203028 ESP Fit Center 4714 is at 5.376460 1.197575 3.203028 ESP Fit Center 4715 is at 4.967719 1.125503 3.203028 ESP Fit Center 4716 is at 4.586618 0.961112 3.203028 ESP Fit Center 4717 is at 4.253700 0.713264 3.203028 ESP Fit Center 4718 is at 3.986914 0.395320 3.203028 ESP Fit Center 4719 is at 3.800641 0.024422 3.203028 ESP Fit Center 4720 is at 3.704925 -0.379436 3.203028 ESP Fit Center 4721 is at 3.704925 -0.794482 3.203028 ESP Fit Center 4722 is at 3.800641 -1.198340 3.203028 ESP Fit Center 4723 is at 3.986914 -1.569239 3.203028 ESP Fit Center 4724 is at 4.253700 -1.887182 3.203028 ESP Fit Center 4725 is at 4.586618 -2.135030 3.203028 ESP Fit Center 4726 is at 4.967719 -2.299421 3.203028 ESP Fit Center 4727 is at 5.376460 -2.371493 3.203028 ESP Fit Center 4728 is at 5.790803 -2.347361 3.203028 ESP Fit Center 4729 is at 6.188413 -2.228324 3.203028 ESP Fit Center 4730 is at 5.689994 1.407222 2.851580 ESP Fit Center 4731 is at 5.270800 1.407222 2.851580 ESP Fit Center 4732 is at 3.858184 0.591648 2.851580 ESP Fit Center 4733 is at 3.648587 0.228615 2.851580 ESP Fit Center 4734 is at 3.519049 -0.170062 2.851580 ESP Fit Center 4735 is at 3.475231 -0.586959 2.851580 ESP Fit Center 4736 is at 3.519049 -1.003856 2.851580 ESP Fit Center 4737 is at 3.648587 -1.402533 2.851580 ESP Fit Center 4738 is at 3.858184 -1.765566 2.851580 ESP Fit Center 4739 is at 4.138679 -2.077088 2.851580 ESP Fit Center 4740 is at 4.477814 -2.323484 2.851580 ESP Fit Center 4741 is at 4.860767 -2.493985 2.851580 ESP Fit Center 4742 is at 5.270800 -2.581140 2.851580 ESP Fit Center 4743 is at 5.689994 -2.581140 2.851580 ESP Fit Center 4744 is at 6.100027 -2.493985 2.851580 ESP Fit Center 4745 is at 5.900717 1.526132 2.466131 ESP Fit Center 4746 is at 5.480397 1.567530 2.466131 ESP Fit Center 4747 is at 3.367305 -0.166639 2.466131 ESP Fit Center 4748 is at 3.325907 -0.586959 2.466131 ESP Fit Center 4749 is at 3.367305 -1.007279 2.466131 ESP Fit Center 4750 is at 3.489908 -1.411446 2.466131 ESP Fit Center 4751 is at 3.689004 -1.783929 2.466131 ESP Fit Center 4752 is at 3.956943 -2.110413 2.466131 ESP Fit Center 4753 is at 4.283427 -2.378352 2.466131 ESP Fit Center 4754 is at 4.655910 -2.577448 2.466131 ESP Fit Center 4755 is at 5.060077 -2.700051 2.466131 ESP Fit Center 4756 is at 6.406957 1.441925 2.059807 ESP Fit Center 4757 is at 6.006244 1.580613 2.059807 ESP Fit Center 4758 is at 3.260052 -0.374942 2.059807 ESP Fit Center 4759 is at 3.260052 -0.798976 2.059807 ESP Fit Center 4760 is at 3.340301 -1.215348 2.059807 ESP Fit Center 4761 is at 3.497899 -1.609008 2.059807 ESP Fit Center 4762 is at 3.727149 -1.965728 2.059807 ESP Fit Center 4763 is at 3.260052 -0.374942 1.646445 ESP Fit Center 4764 is at 6.289673 -0.511505 4.266856 ESP Fit Center 4765 is at 6.716914 -0.511505 4.218718 ESP Fit Center 4766 is at 6.503293 -0.141504 4.218718 ESP Fit Center 4767 is at 6.076053 -0.141504 4.218718 ESP Fit Center 4768 is at 5.862433 -0.511505 4.218718 ESP Fit Center 4769 is at 6.076053 -0.881506 4.218718 ESP Fit Center 4770 is at 6.503293 -0.881506 4.218718 ESP Fit Center 4771 is at 7.122730 -0.511505 4.076716 ESP Fit Center 4772 is at 7.011122 -0.094977 4.076716 ESP Fit Center 4773 is at 6.706202 0.209943 4.076716 ESP Fit Center 4774 is at 6.289673 0.321552 4.076716 ESP Fit Center 4775 is at 5.873145 0.209943 4.076716 ESP Fit Center 4776 is at 5.568225 -0.094977 4.076716 ESP Fit Center 4777 is at 5.568225 -0.928034 4.076716 ESP Fit Center 4778 is at 5.873145 -1.232953 4.076716 ESP Fit Center 4779 is at 6.289673 -1.344562 4.076716 ESP Fit Center 4780 is at 6.706202 -1.232953 4.076716 ESP Fit Center 4781 is at 7.011122 -0.928034 4.076716 ESP Fit Center 4782 is at 7.486774 -0.511505 3.847972 ESP Fit Center 4783 is at 7.414580 -0.102073 3.847972 ESP Fit Center 4784 is at 7.206705 0.257976 3.847972 ESP Fit Center 4785 is at 6.888224 0.525214 3.847972 ESP Fit Center 4786 is at 6.497548 0.667409 3.847972 ESP Fit Center 4787 is at 6.081799 0.667409 3.847972 ESP Fit Center 4788 is at 5.691123 0.525214 3.847972 ESP Fit Center 4789 is at 6.081799 -1.690419 3.847972 ESP Fit Center 4790 is at 6.497548 -1.690419 3.847972 ESP Fit Center 4791 is at 6.888224 -1.548225 3.847972 ESP Fit Center 4792 is at 7.206705 -1.280986 3.847972 ESP Fit Center 4793 is at 7.414580 -0.920938 3.847972 ESP Fit Center 4794 is at 7.790790 -0.511505 3.543956 ESP Fit Center 4795 is at 7.729984 -0.088592 3.543956 ESP Fit Center 4796 is at 7.552493 0.300060 3.543956 ESP Fit Center 4797 is at 7.272696 0.622963 3.543956 ESP Fit Center 4798 is at 6.913260 0.853958 3.543956 ESP Fit Center 4799 is at 6.503304 0.974332 3.543956 ESP Fit Center 4800 is at 6.076042 0.974332 3.543956 ESP Fit Center 4801 is at 6.076042 -1.997342 3.543956 ESP Fit Center 4802 is at 6.503304 -1.997342 3.543956 ESP Fit Center 4803 is at 6.913260 -1.876969 3.543956 ESP Fit Center 4804 is at 7.272696 -1.645973 3.543956 ESP Fit Center 4805 is at 7.552493 -1.323070 3.543956 ESP Fit Center 4806 is at 7.729984 -0.934419 3.543956 ESP Fit Center 4807 is at 8.019534 -0.511505 3.179913 ESP Fit Center 4808 is at 7.969267 -0.097523 3.179913 ESP Fit Center 4809 is at 7.821388 0.292401 3.179913 ESP Fit Center 4810 is at 7.584492 0.635604 3.179913 ESP Fit Center 4811 is at 7.272346 0.912142 3.179913 ESP Fit Center 4812 is at 6.903090 1.105942 3.179913 ESP Fit Center 4813 is at 6.498185 1.205742 3.179913 ESP Fit Center 4814 is at 6.081162 1.205742 3.179913 ESP Fit Center 4815 is at 6.498185 -2.228753 3.179913 ESP Fit Center 4816 is at 6.903090 -2.128953 3.179913 ESP Fit Center 4817 is at 7.272346 -1.935152 3.179913 ESP Fit Center 4818 is at 7.584492 -1.658615 3.179913 ESP Fit Center 4819 is at 7.821388 -1.315411 3.179913 ESP Fit Center 4820 is at 7.969267 -0.925488 3.179913 ESP Fit Center 4821 is at 8.161535 -0.511505 2.774096 ESP Fit Center 4822 is at 8.114603 -0.094977 2.774096 ESP Fit Center 4823 is at 7.976162 0.300665 2.774096 ESP Fit Center 4824 is at 7.753154 0.655581 2.774096 ESP Fit Center 4825 is at 7.456760 0.951975 2.774096 ESP Fit Center 4826 is at 7.101844 1.174984 2.774096 ESP Fit Center 4827 is at 6.706202 1.313425 2.774096 ESP Fit Center 4828 is at 6.289673 1.360356 2.774096 ESP Fit Center 4829 is at 6.706202 -2.336435 2.774096 ESP Fit Center 4830 is at 7.101844 -2.197994 2.774096 ESP Fit Center 4831 is at 7.456760 -1.974985 2.774096 ESP Fit Center 4832 is at 7.753154 -1.678592 2.774096 ESP Fit Center 4833 is at 7.976162 -1.323675 2.774096 ESP Fit Center 4834 is at 8.114603 -0.928034 2.774096 ESP Fit Center 4835 is at 8.209673 -0.511505 2.346856 ESP Fit Center 4836 is at 8.164785 -0.098762 2.346856 ESP Fit Center 4837 is at 8.032218 0.294682 2.346856 ESP Fit Center 4838 is at 7.818172 0.650429 2.346856 ESP Fit Center 4839 is at 7.532655 0.951846 2.346856 ESP Fit Center 4840 is at 7.189018 1.184838 2.346856 ESP Fit Center 4841 is at 6.803328 1.338511 2.346856 ESP Fit Center 4842 is at 6.393620 1.405679 2.346856 ESP Fit Center 4843 is at 7.532655 -1.974856 2.346856 ESP Fit Center 4844 is at 7.818172 -1.673440 2.346856 ESP Fit Center 4845 is at 8.032218 -1.317692 2.346856 ESP Fit Center 4846 is at 8.164785 -0.924248 2.346856 ESP Fit Center 4847 is at 8.114603 -0.094977 1.919616 ESP Fit Center 4848 is at 7.976162 0.300665 1.919616 ESP Fit Center 4849 is at 7.753154 0.655581 1.919616 ESP Fit Center 4850 is at 7.456760 0.951975 1.919616 ESP Fit Center 4851 is at 7.101844 1.174984 1.919616 ESP Fit Center 4852 is at 5.936377 -3.345868 1.831081 ESP Fit Center 4853 is at 5.722757 -3.808924 1.689079 ESP Fit Center 4854 is at 6.139286 -3.697315 1.689079 ESP Fit Center 4855 is at 6.444205 -3.392395 1.689079 ESP Fit Center 4856 is at 5.124207 -4.012586 1.460335 ESP Fit Center 4857 is at 5.514883 -4.154781 1.460335 ESP Fit Center 4858 is at 5.930631 -4.154781 1.460335 ESP Fit Center 4859 is at 6.321307 -4.012586 1.460335 ESP Fit Center 4860 is at 6.639789 -3.745348 1.460335 ESP Fit Center 4861 is at 6.847664 -3.385299 1.460335 ESP Fit Center 4862 is at 5.099171 -4.341330 1.156319 ESP Fit Center 4863 is at 5.509126 -4.461704 1.156319 ESP Fit Center 4864 is at 5.936388 -4.461704 1.156319 ESP Fit Center 4865 is at 6.346343 -4.341330 1.156319 ESP Fit Center 4866 is at 6.705779 -4.110335 1.156319 ESP Fit Center 4867 is at 6.985577 -3.787432 1.156319 ESP Fit Center 4868 is at 7.163068 -3.398780 1.156319 ESP Fit Center 4869 is at 4.740085 -4.399514 0.792276 ESP Fit Center 4870 is at 5.109340 -4.593314 0.792276 ESP Fit Center 4871 is at 5.514246 -4.693114 0.792276 ESP Fit Center 4872 is at 5.931269 -4.693114 0.792276 ESP Fit Center 4873 is at 6.336174 -4.593314 0.792276 ESP Fit Center 4874 is at 6.705430 -4.399514 0.792276 ESP Fit Center 4875 is at 7.017576 -4.122976 0.792276 ESP Fit Center 4876 is at 7.254472 -3.779773 0.792276 ESP Fit Center 4877 is at 7.402351 -3.389849 0.792276 ESP Fit Center 4878 is at 4.555671 -4.439347 0.386459 ESP Fit Center 4879 is at 4.910587 -4.662356 0.386459 ESP Fit Center 4880 is at 5.306229 -4.800797 0.386459 ESP Fit Center 4881 is at 5.722757 -4.847728 0.386459 ESP Fit Center 4882 is at 6.139286 -4.800797 0.386459 ESP Fit Center 4883 is at 6.534927 -4.662356 0.386459 ESP Fit Center 4884 is at 6.889844 -4.439347 0.386459 ESP Fit Center 4885 is at 7.186237 -4.142953 0.386459 ESP Fit Center 4886 is at 7.409246 -3.788037 0.386459 ESP Fit Center 4887 is at 7.547687 -3.392395 0.386459 ESP Fit Center 4888 is at 4.645278 -4.565030 -0.040781 ESP Fit Center 4889 is at 5.012092 -4.759502 -0.040781 ESP Fit Center 4890 is at 5.412136 -4.870574 -0.040781 ESP Fit Center 4891 is at 5.826704 -4.893051 -0.040781 ESP Fit Center 4892 is at 6.236412 -4.825883 -0.040781 ESP Fit Center 4893 is at 6.622101 -4.672210 -0.040781 ESP Fit Center 4894 is at 6.965739 -4.439218 -0.040781 ESP Fit Center 4895 is at 7.251256 -4.137801 -0.040781 ESP Fit Center 4896 is at 7.465302 -3.782054 -0.040781 ESP Fit Center 4897 is at 7.597869 -3.388610 -0.040781 ESP Fit Center 4898 is at 4.555671 -4.439347 -0.468021 ESP Fit Center 4899 is at 4.910587 -4.662356 -0.468021 ESP Fit Center 4900 is at 5.306229 -4.800797 -0.468021 ESP Fit Center 4901 is at 5.722757 -4.847728 -0.468021 ESP Fit Center 4902 is at 6.139286 -4.800797 -0.468021 ESP Fit Center 4903 is at 6.534927 -4.662356 -0.468021 ESP Fit Center 4904 is at 6.889844 -4.439347 -0.468021 ESP Fit Center 4905 is at 7.186237 -4.142953 -0.468021 ESP Fit Center 4906 is at 7.409246 -3.788037 -0.468021 ESP Fit Center 4907 is at 7.547687 -3.392395 -0.468021 ESP Fit Center 4908 is at 7.452617 -2.975867 -0.873838 ESP Fit Center 4909 is at 4.740085 -4.399514 -0.873838 ESP Fit Center 4910 is at 5.109340 -4.593314 -0.873838 ESP Fit Center 4911 is at 5.514246 -4.693114 -0.873838 ESP Fit Center 4912 is at 5.931269 -4.693114 -0.873838 ESP Fit Center 4913 is at 6.336174 -4.593314 -0.873838 ESP Fit Center 4914 is at 6.705430 -4.399514 -0.873838 ESP Fit Center 4915 is at 7.017576 -4.122976 -0.873838 ESP Fit Center 4916 is at 7.254472 -3.779773 -0.873838 ESP Fit Center 4917 is at 7.402351 -3.389849 -0.873838 ESP Fit Center 4918 is at 7.223874 -2.975867 -1.237881 ESP Fit Center 4919 is at 4.739735 -4.110335 -1.237881 ESP Fit Center 4920 is at 5.099171 -4.341330 -1.237881 ESP Fit Center 4921 is at 5.509126 -4.461704 -1.237881 ESP Fit Center 4922 is at 5.936388 -4.461704 -1.237881 ESP Fit Center 4923 is at 6.346343 -4.341330 -1.237881 ESP Fit Center 4924 is at 6.705779 -4.110335 -1.237881 ESP Fit Center 4925 is at 6.985577 -3.787432 -1.237881 ESP Fit Center 4926 is at 7.163068 -3.398780 -1.237881 ESP Fit Center 4927 is at 6.919858 -2.975867 -1.541897 ESP Fit Center 4928 is at 5.124207 -4.012586 -1.541897 ESP Fit Center 4929 is at 5.514883 -4.154781 -1.541897 ESP Fit Center 4930 is at 5.930631 -4.154781 -1.541897 ESP Fit Center 4931 is at 6.321307 -4.012586 -1.541897 ESP Fit Center 4932 is at 6.639789 -3.745348 -1.541897 ESP Fit Center 4933 is at 6.847664 -3.385299 -1.541897 ESP Fit Center 4934 is at 6.555814 -2.975867 -1.770641 ESP Fit Center 4935 is at 5.306229 -3.697315 -1.770641 ESP Fit Center 4936 is at 5.722757 -3.808924 -1.770641 ESP Fit Center 4937 is at 6.139286 -3.697315 -1.770641 ESP Fit Center 4938 is at 6.444205 -3.392395 -1.770641 ESP Fit Center 4939 is at 6.149997 -2.975867 -1.912643 ESP Fit Center 4940 is at 5.936377 -3.345868 -1.912643 ESP Fit Center 4941 is at -8.350532 -1.473295 -1.075881 ESP Fit Center 4942 is at -6.400762 1.511621 -1.437127 ESP Fit Center 4943 is at -6.089897 1.258697 -1.759295 ESP Fit Center 4944 is at -7.886627 -1.190437 2.719752 ESP Fit Center 4945 is at -8.027829 -1.593968 2.719752 ESP Fit Center 4946 is at -8.075697 -2.018802 2.719752 ESP Fit Center 4947 is at -8.027829 -2.443637 2.719752 ESP Fit Center 4948 is at -7.886627 -2.847168 2.719752 ESP Fit Center 4949 is at -7.659172 -3.209162 2.719752 ESP Fit Center 4950 is at -7.356868 -3.511466 2.719752 ESP Fit Center 4951 is at -6.994874 -3.738922 2.719752 ESP Fit Center 4952 is at -6.591343 -3.880123 2.719752 ESP Fit Center 4953 is at -6.166508 -3.927991 2.719752 ESP Fit Center 4954 is at -8.262373 -1.403401 2.397584 ESP Fit Center 4955 is at -8.340963 -1.811167 2.397584 ESP Fit Center 4956 is at -7.596951 -3.669621 2.397584 ESP Fit Center 4957 is at -7.258681 -3.910501 2.397584 ESP Fit Center 4958 is at -6.880938 -4.083011 2.397584 ESP Fit Center 4959 is at -6.477373 -4.180915 2.397584 ESP Fit Center 4960 is at -6.062573 -4.200674 2.397584 ESP Fit Center 4961 is at -5.651529 -4.141575 2.397584 ESP Fit Center 4962 is at -5.259098 -4.005753 2.397584 ESP Fit Center 4963 is at -4.899463 -3.798118 2.397584 ESP Fit Center 4964 is at -4.585623 -3.526174 2.397584 ESP Fit Center 4965 is at -4.328920 -3.199749 2.397584 ESP Fit Center 4966 is at -3.760791 -2.018802 2.036338 ESP Fit Center 4967 is at -7.369367 -4.102215 2.036338 ESP Fit Center 4968 is at -6.989312 -4.279437 2.036338 ESP Fit Center 4969 is at -6.584257 -4.387972 2.036338 ESP Fit Center 4970 is at -6.166508 -4.424520 2.036338 ESP Fit Center 4971 is at -5.748760 -4.387972 2.036338 ESP Fit Center 4972 is at -5.343704 -4.279437 2.036338 ESP Fit Center 4973 is at -4.963649 -4.102215 2.036338 ESP Fit Center 4974 is at -4.620143 -3.861689 2.036338 ESP Fit Center 4975 is at -4.323622 -3.565168 2.036338 ESP Fit Center 4976 is at -4.083096 -3.221661 2.036338 ESP Fit Center 4977 is at -3.905873 -2.841606 2.036338 ESP Fit Center 4978 is at -3.797339 -2.436551 2.036338 ESP Fit Center 4979 is at -6.796879 -4.508079 1.644909 ESP Fit Center 4980 is at -6.378560 -4.577884 1.644909 ESP Fit Center 4981 is at -5.954457 -4.577884 1.644909 ESP Fit Center 4982 is at -5.536138 -4.508079 1.644909 ESP Fit Center 4983 is at -3.633678 -2.441457 1.644909 ESP Fit Center 4984 is at -6.990582 -4.555040 1.232937 ESP Fit Center 4985 is at -6.583681 -4.652729 1.232937 ESP Fit Center 4986 is at -6.166508 -4.685561 1.232937 ESP Fit Center 4987 is at -5.749335 -4.652729 1.232937 ESP Fit Center 4988 is at -6.881958 -4.622287 0.810564 ESP Fit Center 4989 is at -6.476153 -4.700988 0.810564 ESP Fit Center 4990 is at -6.063091 -4.716821 0.810564 ESP Fit Center 4991 is at -6.583681 -4.652729 0.388190 ESP Fit Center 4992 is at -6.796879 -4.508079 -0.023782 ESP Fit Center 4993 is at -6.378560 -4.577884 -0.023782 ESP Fit Center 4994 is at -6.584257 -4.387972 -0.415211 ESP Fit Center 4995 is at -6.880938 -4.083011 -0.776457 ESP Fit Center 4996 is at -6.477373 -4.180915 -0.776457 ESP Fit Center 4997 is at -6.591343 -3.880123 -1.098625 ESP Fit Center 4998 is at -6.960018 -3.393202 -1.373782 ESP Fit Center 4999 is at -6.577259 -3.551746 -1.373782 ESP Fit Center 5000 is at -7.105506 -2.806715 -1.595154 ESP Fit Center 5001 is at -6.779395 -3.080354 -1.595154 ESP Fit Center 5002 is at -6.379362 -3.225954 -1.595154 ESP Fit Center 5003 is at -6.583681 -2.741367 -1.757289 ESP Fit Center 5004 is at -6.166508 -2.853148 -1.757289 ESP Fit Center 5005 is at -5.749335 -2.741367 -1.757289 ESP Fit Center 5006 is at -7.009904 0.246654 3.214006 ESP Fit Center 5007 is at -7.217293 0.605863 3.179637 ESP Fit Center 5008 is at -7.424682 0.246654 3.179637 ESP Fit Center 5009 is at -7.217293 -0.112554 3.179637 ESP Fit Center 5010 is at -6.802515 -0.112554 3.179637 ESP Fit Center 5011 is at -7.009904 1.064897 3.077466 ESP Fit Center 5012 is at -7.419025 0.955273 3.077466 ESP Fit Center 5013 is at -7.718523 0.655776 3.077466 ESP Fit Center 5014 is at -7.828147 0.246654 3.077466 ESP Fit Center 5015 is at -7.718523 -0.162467 3.077466 ESP Fit Center 5016 is at -7.419025 -0.461965 3.077466 ESP Fit Center 5017 is at -7.218175 1.427820 2.910280 ESP Fit Center 5018 is at -7.609598 1.285354 2.910280 ESP Fit Center 5019 is at -7.928688 1.017606 2.910280 ESP Fit Center 5020 is at -8.136960 0.656869 2.910280 ESP Fit Center 5021 is at -8.209291 0.246654 2.910280 ESP Fit Center 5022 is at -8.136960 -0.163560 2.910280 ESP Fit Center 5023 is at -7.928688 -0.524297 2.910280 ESP Fit Center 5024 is at -7.609598 -0.792046 2.910280 ESP Fit Center 5025 is at -7.115531 1.790862 2.682640 ESP Fit Center 5026 is at -7.528236 1.705101 2.682640 ESP Fit Center 5027 is at -7.902499 1.511173 2.682640 ESP Fit Center 5028 is at -8.210562 1.223462 2.682640 ESP Fit Center 5029 is at -8.429578 0.863306 2.682640 ESP Fit Center 5030 is at -8.543304 0.457415 2.682640 ESP Fit Center 5031 is at -7.902499 -1.017865 2.682640 ESP Fit Center 5032 is at -7.117706 2.097542 2.400756 ESP Fit Center 5033 is at -7.541644 2.022790 2.400756 ESP Fit Center 5034 is at -7.936916 1.852286 2.400756 ESP Fit Center 5035 is at -8.282213 1.595223 2.400756 ESP Fit Center 5036 is at -8.558919 1.265457 2.400756 ESP Fit Center 5037 is at -8.752117 0.880768 2.400756 ESP Fit Center 5038 is at -7.116756 2.353606 2.072316 ESP Fit Center 5039 is at -7.538695 2.288967 2.072316 ESP Fit Center 5040 is at -7.938986 2.140716 2.072316 ESP Fit Center 5041 is at -8.301239 1.914922 2.072316 ESP Fit Center 5042 is at -8.610625 1.620828 2.072316 ESP Fit Center 5043 is at -8.854478 1.270476 2.072316 ESP Fit Center 5044 is at -6.796972 2.544559 1.706279 ESP Fit Center 5045 is at -7.222836 2.544559 1.706279 ESP Fit Center 5046 is at -7.641449 2.466306 1.706279 ESP Fit Center 5047 is at -8.038556 2.312466 1.706279 ESP Fit Center 5048 is at -8.400633 2.088278 1.706279 ESP Fit Center 5049 is at -8.715351 1.801375 1.706279 ESP Fit Center 5050 is at -8.971992 1.461527 1.706279 ESP Fit Center 5051 is at -6.585701 2.652430 1.312630 ESP Fit Center 5052 is at -7.009904 2.689543 1.312630 ESP Fit Center 5053 is at -7.434107 2.652430 1.312630 ESP Fit Center 5054 is at -7.845421 2.542219 1.312630 ESP Fit Center 5055 is at -8.231348 2.362258 1.312630 ESP Fit Center 5056 is at -8.580163 2.118016 1.312630 ESP Fit Center 5057 is at -8.881265 1.816913 1.312630 ESP Fit Center 5058 is at -6.480806 2.701680 0.902106 ESP Fit Center 5059 is at -6.903317 2.755784 0.902106 ESP Fit Center 5060 is at -7.328896 2.737706 0.902106 ESP Fit Center 5061 is at -7.745297 2.647965 0.902106 ESP Fit Center 5062 is at -8.140542 2.489142 0.902106 ESP Fit Center 5063 is at -8.503262 2.265807 0.902106 ESP Fit Center 5064 is at -8.823019 1.984385 0.902106 ESP Fit Center 5065 is at -9.090617 1.652971 0.902106 ESP Fit Center 5066 is at -6.480806 2.701680 0.485906 ESP Fit Center 5067 is at -6.903317 2.755784 0.485906 ESP Fit Center 5068 is at -7.328896 2.737706 0.485906 ESP Fit Center 5069 is at -7.745297 2.647965 0.485906 ESP Fit Center 5070 is at -8.140542 2.489142 0.485906 ESP Fit Center 5071 is at -8.503262 2.265807 0.485906 ESP Fit Center 5072 is at -8.823019 1.984385 0.485906 ESP Fit Center 5073 is at -9.090617 1.652971 0.485906 ESP Fit Center 5074 is at -6.174387 2.542219 0.075383 ESP Fit Center 5075 is at -6.585701 2.652430 0.075383 ESP Fit Center 5076 is at -7.009904 2.689543 0.075383 ESP Fit Center 5077 is at -7.434107 2.652430 0.075383 ESP Fit Center 5078 is at -7.845421 2.542219 0.075383 ESP Fit Center 5079 is at -8.231348 2.362258 0.075383 ESP Fit Center 5080 is at -8.580163 2.118016 0.075383 ESP Fit Center 5081 is at -8.881265 1.816913 0.075383 ESP Fit Center 5082 is at -5.981252 2.312466 -0.318266 ESP Fit Center 5083 is at -6.378359 2.466306 -0.318266 ESP Fit Center 5084 is at -6.796972 2.544559 -0.318266 ESP Fit Center 5085 is at -7.222836 2.544559 -0.318266 ESP Fit Center 5086 is at -7.641449 2.466306 -0.318266 ESP Fit Center 5087 is at -8.038556 2.312466 -0.318266 ESP Fit Center 5088 is at -8.400633 2.088278 -0.318266 ESP Fit Center 5089 is at -8.715351 1.801375 -0.318266 ESP Fit Center 5090 is at -8.971992 1.461527 -0.318266 ESP Fit Center 5091 is at -6.277208 2.224992 -0.684303 ESP Fit Center 5092 is at -6.690443 2.331986 -0.684303 ESP Fit Center 5093 is at -7.116756 2.353606 -0.684303 ESP Fit Center 5094 is at -7.538695 2.288967 -0.684303 ESP Fit Center 5095 is at -7.938986 2.140716 -0.684303 ESP Fit Center 5096 is at -8.301239 1.914922 -0.684303 ESP Fit Center 5097 is at -8.610625 1.620828 -0.684303 ESP Fit Center 5098 is at -8.854478 1.270476 -0.684303 ESP Fit Center 5099 is at -6.275562 1.949049 -1.012743 ESP Fit Center 5100 is at -6.687956 2.072512 -1.012743 ESP Fit Center 5101 is at -7.117706 2.097542 -1.012743 ESP Fit Center 5102 is at -7.541644 2.022790 -1.012743 ESP Fit Center 5103 is at -7.936916 1.852286 -1.012743 ESP Fit Center 5104 is at -8.282213 1.595223 -1.012743 ESP Fit Center 5105 is at -8.558919 1.265457 -1.012743 ESP Fit Center 5106 is at -6.694992 1.762096 -1.294628 ESP Fit Center 5107 is at -7.115531 1.790862 -1.294628 ESP Fit Center 5108 is at -7.528236 1.705101 -1.294628 ESP Fit Center 5109 is at -7.902499 1.511173 -1.294628 ESP Fit Center 5110 is at -8.210562 1.223462 -1.294628 ESP Fit Center 5111 is at -8.429578 0.863306 -1.294628 ESP Fit Center 5112 is at -8.543304 0.457415 -1.294628 ESP Fit Center 5113 is at -6.801633 1.427820 -1.522268 ESP Fit Center 5114 is at -7.218175 1.427820 -1.522268 ESP Fit Center 5115 is at -7.609598 1.285354 -1.522268 ESP Fit Center 5116 is at -7.928688 1.017606 -1.522268 ESP Fit Center 5117 is at -8.136960 0.656869 -1.522268 ESP Fit Center 5118 is at -8.209291 0.246654 -1.522268 ESP Fit Center 5119 is at -7.419025 0.955273 -1.689453 ESP Fit Center 5120 is at -7.718523 0.655776 -1.689453 ESP Fit Center 5121 is at -0.612089 -0.028016 2.369082 ESP Fit Center 5122 is at -0.186382 -0.028016 2.369082 ESP Fit Center 5123 is at 0.213652 0.117585 2.369082 ESP Fit Center 5124 is at 0.539763 0.391224 2.369082 ESP Fit Center 5125 is at 0.752616 0.759897 2.369082 ESP Fit Center 5126 is at -0.809986 -0.353807 2.147710 ESP Fit Center 5127 is at -0.399235 -0.407884 2.147710 ESP Fit Center 5128 is at 0.011516 -0.353807 2.147710 ESP Fit Center 5129 is at 0.394275 -0.195263 2.147710 ESP Fit Center 5130 is at 0.722958 0.056944 2.147710 ESP Fit Center 5131 is at 0.975165 0.385626 2.147710 ESP Fit Center 5132 is at -0.824069 -0.682184 1.872552 ESP Fit Center 5133 is at -0.399235 -0.730052 1.872552 ESP Fit Center 5134 is at 0.025599 -0.682184 1.872552 ESP Fit Center 5135 is at 0.429131 -0.540983 1.872552 ESP Fit Center 5136 is at -0.295300 -1.002735 1.550384 ESP Fit Center 5137 is at 0.115744 -0.943636 1.550384 ESP Fit Center 5138 is at 0.018513 -1.190033 1.189138 ESP Fit Center 5139 is at -0.816408 3.813063 0.385737 ESP Fit Center 5140 is at -1.223309 3.715375 0.385737 ESP Fit Center 5141 is at -1.609918 3.555236 0.385737 ESP Fit Center 5142 is at -0.708880 3.861322 -0.036636 ESP Fit Center 5143 is at -1.114685 3.782621 -0.036636 ESP Fit Center 5144 is at -1.503720 3.642896 -0.036636 ESP Fit Center 5145 is at -1.866867 3.445423 -0.036636 ESP Fit Center 5146 is at -0.816408 3.813063 -0.459009 ESP Fit Center 5147 is at -1.223309 3.715375 -0.459009 ESP Fit Center 5148 is at -1.609918 3.555236 -0.459009 ESP Fit Center 5149 is at -1.966716 3.336589 -0.459009 ESP Fit Center 5150 is at -1.029606 3.668414 -0.870982 ESP Fit Center 5151 is at -1.430730 3.530707 -0.870982 ESP Fit Center 5152 is at -1.803717 3.328857 -0.870982 ESP Fit Center 5153 is at -2.138394 3.068367 -0.870982 ESP Fit Center 5154 is at -0.816984 3.548306 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ESP Fit Center 5173 is at -0.531373 -1.524906 1.090733 ESP Fit Center 5174 is at -0.171738 -1.317271 1.090733 ESP Fit Center 5175 is at -1.438783 -1.943673 0.729487 ESP Fit Center 5176 is at -1.021035 -1.907124 0.729487 ESP Fit Center 5177 is at -0.615979 -1.798590 0.729487 ESP Fit Center 5178 is at -0.235924 -1.621368 0.729487 ESP Fit Center 5179 is at 0.107582 -1.380842 0.729487 ESP Fit Center 5180 is at -2.262857 2.998283 -0.918661 ESP Fit Center 5181 is at -2.069154 2.951322 -1.330633 ESP Fit Center 5182 is at -2.470278 2.813616 -1.330633 ESP Fit Center 5183 is at -1.856532 2.831214 -1.722062 ESP Fit Center 5184 is at -2.261587 2.722680 -1.722062 ESP Fit Center 5185 is at -2.641642 2.545458 -1.722062 ESP Fit Center 5186 is at -1.749648 2.624157 -2.083308 ESP Fit Center 5187 is at -2.153213 2.526254 -2.083308 ESP Fit Center 5188 is at -2.530956 2.353744 -2.083308 ESP Fit Center 5189 is at -2.869225 2.112864 -2.083308 ESP Fit Center 5190 is at -1.013949 2.323366 -2.405476 ESP Fit Center 5191 is at -1.438783 2.371233 -2.405476 ESP Fit Center 5192 is at -1.863617 2.323366 -2.405476 ESP Fit Center 5193 is at -2.267149 2.182164 -2.405476 ESP Fit Center 5194 is at -2.629143 1.954709 -2.405476 ESP Fit Center 5195 is at -2.692984 -1.400463 2.041373 ESP Fit Center 5196 is at -2.268150 -1.352596 2.041373 ESP Fit Center 5197 is at -1.864619 -1.211394 2.041373 ESP Fit Center 5198 is at -1.502625 -0.983938 2.041373 ESP Fit Center 5199 is at -1.200321 -0.681634 2.041373 ESP Fit Center 5200 is at -2.589049 -1.673146 1.719205 ESP Fit Center 5201 is at -2.178005 -1.614047 1.719205 ESP Fit Center 5202 is at -1.785574 -1.478226 1.719205 ESP Fit Center 5203 is at -1.425939 -1.270590 1.719205 ESP Fit Center 5204 is at -2.275236 -1.860444 1.357959 ESP Fit Center 5205 is at -1.870180 -1.751910 1.357959 ESP Fit Center 5206 is at -1.490126 -1.574687 1.357959 ESP Fit Center 5207 is at -2.062614 -1.980552 0.966530 ESP Fit Center 5208 is at -1.661490 -1.842846 0.966530 ESP Fit Center 5209 is at -1.868911 -2.027513 0.554557 ESP Fit Center 5210 is at -2.480933 3.067807 -0.702161 ESP Fit Center 5211 is at -2.905036 3.067807 -0.702161 ESP Fit Center 5212 is at -2.692984 2.914443 -1.093590 ESP Fit Center 5213 is at -3.110733 2.877895 -1.093590 ESP Fit Center 5214 is at -3.515788 2.769360 -1.093590 ESP Fit Center 5215 is at -3.895843 2.592138 -1.093590 ESP Fit Center 5216 is at -4.239350 2.351612 -1.093590 ESP Fit Center 5217 is at -3.003849 2.670838 -1.454836 ESP Fit Center 5218 is at -3.407414 2.572934 -1.454836 ESP Fit Center 5219 is at -3.785157 2.400424 -1.454836 ESP Fit Center 5220 is at -3.117819 2.370046 -1.777004 ESP Fit Center 5221 is at -3.521350 2.228845 -1.777004 ESP Fit Center 5222 is at -3.103735 2.041669 -2.052161 ESP Fit Center 5223 is at -3.160583 1.170857 3.949214 ESP Fit Center 5224 is at -2.738210 1.170857 3.915973 ESP Fit Center 5225 is at -2.949396 1.536643 3.915973 ESP Fit Center 5226 is at -3.371769 1.536643 3.915973 ESP Fit Center 5227 is at -3.582956 1.170857 3.915973 ESP Fit Center 5228 is at -3.371769 0.805071 3.915973 ESP Fit Center 5229 is at -2.949396 0.805071 3.915973 ESP Fit Center 5230 is at -2.326237 1.170857 3.817067 ESP Fit Center 5231 is at -2.438018 1.588030 3.817067 ESP Fit Center 5232 is at -2.743410 1.893422 3.817067 ESP Fit Center 5233 is at -3.160583 2.005203 3.817067 ESP Fit Center 5234 is at -3.577756 1.893422 3.817067 ESP Fit Center 5235 is at -3.160583 0.336511 3.817067 ESP Fit Center 5236 is at -2.743410 0.448292 3.817067 ESP Fit Center 5237 is at -2.438018 0.753684 3.817067 ESP Fit Center 5238 is at -1.934809 1.170857 3.654932 ESP Fit Center 5239 is at -2.008732 1.590096 3.654932 ESP Fit Center 5240 is at -2.221585 1.958769 3.654932 ESP Fit Center 5241 is at -2.547696 2.232409 3.654932 ESP Fit Center 5242 is at -2.947729 2.378009 3.654932 ESP Fit Center 5243 is at -3.373436 2.378009 3.654932 ESP Fit Center 5244 is at -3.773470 2.232409 3.654932 ESP Fit Center 5245 is at -2.947729 -0.036295 3.654932 ESP Fit Center 5246 is at -2.547696 0.109305 3.654932 ESP Fit Center 5247 is at -2.221585 0.382944 3.654932 ESP Fit Center 5248 is at -2.008732 0.751617 3.654932 ESP Fit Center 5249 is at -1.573563 1.170857 3.433560 ESP Fit Center 5250 is at -1.627639 1.581608 3.433560 ESP Fit Center 5251 is at -1.786183 1.964367 3.433560 ESP Fit Center 5252 is at -2.038390 2.293050 3.433560 ESP Fit Center 5253 is at -2.367073 2.545257 3.433560 ESP Fit Center 5254 is at -2.749832 2.703801 3.433560 ESP Fit Center 5255 is at -3.160583 2.757877 3.433560 ESP Fit Center 5256 is at -3.571334 2.703801 3.433560 ESP Fit Center 5257 is at -3.954093 2.545257 3.433560 ESP Fit Center 5258 is at -3.160583 -0.416163 3.433560 ESP Fit Center 5259 is at -2.749832 -0.362087 3.433560 ESP Fit Center 5260 is at -2.367073 -0.203543 3.433560 ESP Fit Center 5261 is at -2.038390 0.048664 3.433560 ESP Fit Center 5262 is at -1.786183 0.377347 3.433560 ESP Fit Center 5263 is at -1.627639 0.760106 3.433560 ESP Fit Center 5264 is at 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2.836234 ESP Fit Center 5283 is at -2.253173 3.157808 2.836234 ESP Fit Center 5284 is at -2.645604 3.293630 2.836234 ESP Fit Center 5285 is at -3.056648 3.352729 2.836234 ESP Fit Center 5286 is at -3.471448 3.332969 2.836234 ESP Fit Center 5287 is at -3.875012 3.235066 2.836234 ESP Fit Center 5288 is at -4.252756 3.062556 2.836234 ESP Fit Center 5289 is at -3.056648 -1.011015 2.836234 ESP Fit Center 5290 is at -2.645604 -0.951916 2.836234 ESP Fit Center 5291 is at -2.253173 -0.816094 2.836234 ESP Fit Center 5292 is at -1.893538 -0.608459 2.836234 ESP Fit Center 5293 is at -1.579697 -0.336514 2.836234 ESP Fit Center 5294 is at -1.322994 -0.010090 2.836234 ESP Fit Center 5295 is at -1.132706 0.359018 2.836234 ESP Fit Center 5296 is at -1.015711 0.757467 2.836234 ESP Fit Center 5297 is at -1.614217 3.013744 2.474989 ESP Fit Center 5298 is at -1.957724 3.254269 2.474989 ESP Fit Center 5299 is at -2.337779 3.431492 2.474989 ESP Fit Center 5300 is at -2.742834 3.540026 2.474989 ESP Fit Center 5301 is at -3.160583 3.576575 2.474989 ESP Fit Center 5302 is at -3.578331 3.540026 2.474989 ESP Fit Center 5303 is at -3.983387 3.431492 2.474989 ESP Fit Center 5304 is at -2.742834 -1.198312 2.474989 ESP Fit Center 5305 is at -2.337779 -1.089778 2.474989 ESP Fit Center 5306 is at -1.957724 -0.912556 2.474989 ESP Fit Center 5307 is at -1.614217 -0.672030 2.474989 ESP Fit Center 5308 is at -1.317696 -0.375509 2.474989 ESP Fit Center 5309 is at -1.077170 -0.032002 2.474989 ESP Fit Center 5310 is at -1.756101 3.320577 2.083560 ESP Fit Center 5311 is at -2.129088 3.522428 2.083560 ESP Fit Center 5312 is at -2.530212 3.660134 2.083560 ESP Fit Center 5313 is at -2.948531 3.729939 2.083560 ESP Fit Center 5314 is at -3.372634 3.729939 2.083560 ESP Fit Center 5315 is at -3.790953 3.660134 2.083560 ESP Fit Center 5316 is at -4.192078 3.522428 2.083560 ESP Fit Center 5317 is at -2.948531 -1.388225 2.083560 ESP Fit Center 5318 is at -1.593102 3.328310 1.671587 ESP Fit Center 5319 is at 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ESP Fit Center 5338 is at -3.984657 3.707095 0.826841 ESP Fit Center 5339 is at -4.371266 3.546956 0.826841 ESP Fit Center 5340 is at -2.129088 3.522428 0.414868 ESP Fit Center 5341 is at -2.530212 3.660134 0.414868 ESP Fit Center 5342 is at -2.948531 3.729939 0.414868 ESP Fit Center 5343 is at -3.372634 3.729939 0.414868 ESP Fit Center 5344 is at -3.790953 3.660134 0.414868 ESP Fit Center 5345 is at -4.192078 3.522428 0.414868 ESP Fit Center 5346 is at -2.337779 3.431492 0.023440 ESP Fit Center 5347 is at -2.742834 3.540026 0.023440 ESP Fit Center 5348 is at -3.160583 3.576575 0.023440 ESP Fit Center 5349 is at -3.578331 3.540026 0.023440 ESP Fit Center 5350 is at -3.983387 3.431492 0.023440 ESP Fit Center 5351 is at -4.363442 3.254269 0.023440 ESP Fit Center 5352 is at -2.253173 3.157808 -0.337806 ESP Fit Center 5353 is at -2.645604 3.293630 -0.337806 ESP Fit Center 5354 is at -3.056648 3.352729 -0.337806 ESP Fit Center 5355 is at -3.471448 3.332969 -0.337806 ESP Fit Center 5356 is 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5573 is at -2.360159 -3.380842 -0.789491 ESP Fit Center 5574 is at -1.942410 -3.344294 -0.789491 ESP Fit Center 5575 is at -1.537355 -3.235760 -0.789491 ESP Fit Center 5576 is at -1.157300 -3.058537 -0.789491 ESP Fit Center 5577 is at -2.572211 -3.534207 -1.180919 ESP Fit Center 5578 is at -2.148107 -3.534207 -1.180919 ESP Fit Center 5579 is at -1.729788 -3.464402 -1.180919 ESP Fit Center 5580 is at -1.328664 -3.326696 -1.180919 ESP Fit Center 5581 is at -0.955677 -3.124845 -1.180919 ESP Fit Center 5582 is at -2.777332 -3.609051 -1.592892 ESP Fit Center 5583 is at -2.360159 -3.641883 -1.592892 ESP Fit Center 5584 is at -1.942986 -3.609051 -1.592892 ESP Fit Center 5585 is at -1.536085 -3.511363 -1.592892 ESP Fit Center 5586 is at -1.149476 -3.351224 -1.592892 ESP Fit Center 5587 is at -0.792678 -3.132578 -1.592892 ESP Fit Center 5588 is at -2.669804 -3.657310 -2.015265 ESP Fit Center 5589 is at -2.256742 -3.673144 -2.015265 ESP Fit Center 5590 is at -1.846103 -3.625737 -2.015265 ESP Fit Center 5591 is at -1.447513 -3.516203 -2.015265 ESP Fit Center 5592 is at -1.070315 -3.347108 -2.015265 ESP Fit Center 5593 is at -0.723350 -3.122416 -2.015265 ESP Fit Center 5594 is at -0.414751 -2.847393 -2.015265 ESP Fit Center 5595 is at -3.184233 1.561113 -2.437638 ESP Fit Center 5596 is at -2.777332 -3.609051 -2.437638 ESP Fit Center 5597 is at -0.474476 -2.860808 -2.437638 ESP Fit Center 5598 is at -2.990529 1.514152 -2.849611 ESP Fit Center 5599 is at -3.391654 1.376446 -2.849611 ESP Fit Center 5600 is at -2.777907 1.394045 -3.241039 ESP Fit Center 5601 is at -3.182963 1.285510 -3.241039 ESP Fit Center 5602 is at -3.563018 1.108288 -3.241039 ESP Fit Center 5603 is at -2.256224 1.206747 -3.602285 ESP Fit Center 5604 is at -2.671024 1.186988 -3.602285 ESP Fit Center 5605 is at -3.074589 1.089084 -3.602285 ESP Fit Center 5606 is at -3.452332 0.916574 -3.602285 ESP Fit Center 5607 is at -1.935325 0.886196 -3.924453 ESP Fit Center 5608 is at -2.360159 0.934063 -3.924453 ESP Fit Center 5609 is at -2.784993 0.886196 -3.924453 ESP Fit Center 5610 is at -3.188525 0.744994 -3.924453 ESP Fit Center 5611 is at -3.550518 0.517539 -3.924453 ESP Fit Center 5612 is at -3.852822 0.215235 -3.924453 ESP Fit Center 5613 is at -1.566649 0.399275 -4.199611 ESP Fit Center 5614 is at -1.949408 0.557819 -4.199611 ESP Fit Center 5615 is at -2.360159 0.611895 -4.199611 ESP Fit Center 5616 is at -2.770910 0.557819 -4.199611 ESP Fit Center 5617 is at -3.153669 0.399275 -4.199611 ESP Fit Center 5618 is at -3.482352 0.147068 -4.199611 ESP Fit Center 5619 is at -3.734559 -0.181615 -4.199611 ESP Fit Center 5620 is at -3.893103 -0.564374 -4.199611 ESP Fit Center 5621 is at -3.947179 -0.975125 -4.199611 ESP Fit Center 5622 is at -1.421161 -0.187212 -4.420983 ESP Fit Center 5623 is at -1.747272 0.086427 -4.420983 ESP Fit Center 5624 is at -2.147305 0.232027 -4.420983 ESP Fit Center 5625 is at -2.573012 0.232027 -4.420983 ESP Fit Center 5626 is at -2.973046 0.086427 -4.420983 ESP Fit Center 5627 is at -3.299157 -0.187212 -4.420983 ESP Fit Center 5628 is at -3.512010 -0.555885 -4.420983 ESP Fit Center 5629 is at -2.360159 -0.140779 -4.583118 ESP Fit Center 5630 is at -2.777332 -0.252560 -4.583118 ESP Fit Center 5631 is at -3.082724 -0.557952 -4.583118 ESP Fit Center 5632 is at -1.728249 -2.161760 0.334433 ESP Fit Center 5633 is at -1.303415 -2.209627 0.334433 ESP Fit Center 5634 is at -0.878580 -2.161760 0.334433 ESP Fit Center 5635 is at -0.475049 -2.020558 0.334433 ESP Fit Center 5636 is at -0.113055 -1.793102 0.334433 ESP Fit Center 5637 is at -1.199479 -2.482311 0.012265 ESP Fit Center 5638 is at -0.788436 -2.423212 0.012265 ESP Fit Center 5639 is at -0.396005 -2.287390 0.012265 ESP Fit Center 5640 is at -0.036370 -2.079755 0.012265 ESP Fit Center 5641 is at 0.277471 -1.807810 0.012265 ESP Fit Center 5642 is at -0.885666 -2.669608 -0.348981 ESP Fit Center 5643 is at -0.480611 -2.561074 -0.348981 ESP Fit Center 5644 is at -0.100556 -2.383851 -0.348981 ESP Fit Center 5645 is at 0.242951 -2.143326 -0.348981 ESP Fit Center 5646 is at 0.539472 -1.846804 -0.348981 ESP Fit Center 5647 is at -0.673044 -2.789716 -0.740410 ESP Fit Center 5648 is at -0.271920 -2.652010 -0.740410 ESP Fit Center 5649 is at 0.101068 -2.450159 -0.740410 ESP Fit Center 5650 is at 0.435745 -2.189669 -0.740410 ESP Fit Center 5651 is at 0.722982 -1.877647 -0.740410 ESP Fit Center 5652 is at -0.479341 -2.836677 -1.152382 ESP Fit Center 5653 is at -0.092732 -2.676538 -1.152382 ESP Fit Center 5654 is at 0.264067 -2.457892 -1.152382 ESP Fit Center 5655 is at 0.582268 -2.186122 -1.152382 ESP Fit Center 5656 is at 0.854038 -1.867920 -1.152382 ESP Fit Center 5657 is at -0.390769 -2.841517 -1.574755 ESP Fit Center 5658 is at -0.013571 -2.672422 -1.574755 ESP Fit Center 5659 is at 0.333394 -2.447730 -1.574755 ESP Fit Center 5660 is at 0.641994 -2.172707 -1.574755 ESP Fit Center 5661 is at 0.904995 -1.853799 -1.574755 ESP Fit Center 5662 is at 1.116232 -1.498482 -1.574755 ESP Fit Center 5663 is at -0.092732 -2.676538 -1.997128 ESP Fit Center 5664 is at 0.264067 -2.457892 -1.997128 ESP Fit Center 5665 is at 0.582268 -2.186122 -1.997128 ESP Fit Center 5666 is at 0.854038 -1.867920 -1.997128 ESP Fit Center 5667 is at 1.072685 -1.511122 -1.997128 ESP Fit Center 5668 is at -0.271920 -2.652010 -2.409101 ESP Fit Center 5669 is at 0.101068 -2.450159 -2.409101 ESP Fit Center 5670 is at 0.435745 -2.189669 -2.409101 ESP Fit Center 5671 is at 0.722982 -1.877647 -2.409101 ESP Fit Center 5672 is at 0.954944 -1.522602 -2.409101 ESP Fit Center 5673 is at 1.125305 -1.134219 -2.409101 ESP Fit Center 5674 is at -0.885666 2.068730 -2.800530 ESP Fit Center 5675 is at -1.303415 2.105279 -2.800530 ESP Fit Center 5676 is at -1.721163 2.068730 -2.800530 ESP Fit Center 5677 is at -2.126218 1.960196 -2.800530 ESP Fit Center 5678 is at -2.506273 1.782974 -2.800530 ESP Fit Center 5679 is at -0.100556 -2.383851 -2.800530 ESP Fit Center 5680 is at 0.242951 -2.143326 -2.800530 ESP Fit Center 5681 is at 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ESP Fit Center 5862 is at -8.640234 -3.963915 0.217747 ESP Fit Center 5863 is at -8.319204 -4.227377 0.217747 ESP Fit Center 5864 is at -7.952944 -4.423147 0.217747 ESP Fit Center 5865 is at -7.555529 -4.543701 0.217747 ESP Fit Center 5866 is at -7.142231 -4.584408 0.217747 ESP Fit Center 5867 is at -9.094202 -2.051007 -0.187454 ESP Fit Center 5868 is at -9.137810 -2.465912 -0.187454 ESP Fit Center 5869 is at -9.094202 -2.880816 -0.187454 ESP Fit Center 5870 is at -8.965284 -3.277587 -0.187454 ESP Fit Center 5871 is at -8.756689 -3.638884 -0.187454 ESP Fit Center 5872 is at -8.477534 -3.948916 -0.187454 ESP Fit Center 5873 is at -8.140021 -4.194134 -0.187454 ESP Fit Center 5874 is at -7.758899 -4.363821 -0.187454 ESP Fit Center 5875 is at -7.350826 -4.450559 -0.187454 ESP Fit Center 5876 is at -6.933636 -4.450559 -0.187454 ESP Fit Center 5877 is at -8.829895 -1.851652 -0.560889 ESP Fit Center 5878 is at -8.926061 -2.257412 -0.560889 ESP Fit Center 5879 is at -8.926061 -2.674411 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0.814512 ESP Fit Center 5934 is at -3.338550 -3.092330 0.814512 ESP Fit Center 5935 is at -6.122807 -4.720233 0.393117 ESP Fit Center 5936 is at -5.723740 -4.817046 0.393117 ESP Fit Center 5937 is at -5.313563 -4.836585 0.393117 ESP Fit Center 5938 is at -4.907101 -4.778144 0.393117 ESP Fit Center 5939 is at -4.519044 -4.643837 0.393117 ESP Fit Center 5940 is at -4.163417 -4.438516 0.393117 ESP Fit Center 5941 is at -3.853075 -4.169602 0.393117 ESP Fit Center 5942 is at -3.599233 -3.846816 0.393117 ESP Fit Center 5943 is at -3.411066 -3.481822 0.393117 ESP Fit Center 5944 is at -3.295374 -3.087814 0.393117 ESP Fit Center 5945 is at -6.227054 -4.636267 -0.028278 ESP Fit Center 5946 is at -5.829638 -4.756821 -0.028278 ESP Fit Center 5947 is at -5.416340 -4.797528 -0.028278 ESP Fit Center 5948 is at -5.003042 -4.756821 -0.028278 ESP Fit Center 5949 is at -4.605627 -4.636267 -0.028278 ESP Fit Center 5950 is at -4.239367 -4.440497 -0.028278 ESP Fit Center 5951 is at -3.918337 -4.177035 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-7.520879 -1.720257 3.406691 ESP Fit Center 6279 is at -7.520879 -2.136206 3.406691 ESP Fit Center 6280 is at -7.408658 -2.536729 3.406691 ESP Fit Center 6281 is at -7.192538 -2.892124 3.406691 ESP Fit Center 6282 is at -6.888547 -3.176031 3.406691 ESP Fit Center 6283 is at -6.519233 -3.367394 3.406691 ESP Fit Center 6284 is at -6.111985 -3.452021 3.406691 ESP Fit Center 6285 is at -5.697006 -3.423636 3.406691 ESP Fit Center 6286 is at -5.305074 -3.284343 3.406691 ESP Fit Center 6287 is at -4.965256 -3.044474 3.406691 ESP Fit Center 6288 is at -4.702756 -2.721818 3.406691 ESP Fit Center 6289 is at -4.537042 -2.340306 3.406691 ESP Fit Center 6290 is at -4.211780 -1.928231 3.079372 ESP Fit Center 6291 is at -4.260191 -1.514051 3.079372 ESP Fit Center 6292 is at -7.240227 -0.621887 3.079372 ESP Fit Center 6293 is at -7.508269 -0.941327 3.079372 ESP Fit Center 6294 is at -7.695418 -1.313972 3.079372 ESP Fit Center 6295 is at -7.791585 -1.719731 3.079372 ESP Fit Center 6296 is at -7.791585 -2.136731 3.079372 ESP Fit Center 6297 is at -7.695418 -2.542491 3.079372 ESP Fit Center 6298 is at -7.508269 -2.915135 3.079372 ESP Fit Center 6299 is at -7.240227 -3.234576 3.079372 ESP Fit Center 6300 is at -6.905742 -3.483591 3.079372 ESP Fit Center 6301 is at -6.522846 -3.648756 3.079372 ESP Fit Center 6302 is at -6.112181 -3.721167 3.079372 ESP Fit Center 6303 is at -5.695887 -3.696921 3.079372 ESP Fit Center 6304 is at -5.296405 -3.577324 3.079372 ESP Fit Center 6305 is at -4.935273 -3.368824 3.079372 ESP Fit Center 6306 is at -4.631958 -3.082661 3.079372 ESP Fit Center 6307 is at -4.402813 -2.734263 3.079372 ESP Fit Center 6308 is at -4.260191 -2.342412 3.079372 ESP Fit Center 6309 is at -4.012175 -1.928231 2.705937 ESP Fit Center 6310 is at -4.055783 -1.513327 2.705937 ESP Fit Center 6311 is at -5.799160 -3.912879 2.705937 ESP Fit Center 6312 is at -5.391086 -3.826140 2.705937 ESP Fit Center 6313 is at -5.009965 -3.656454 2.705937 ESP Fit Center 6314 is at -4.672451 -3.411236 2.705937 ESP Fit Center 6315 is at -4.393296 -3.101204 2.705937 ESP Fit Center 6316 is at -4.184702 -2.739907 2.705937 ESP Fit Center 6317 is at -4.055783 -2.343136 2.705937 ESP Fit Center 6318 is at -3.889258 -1.928231 2.300736 ESP Fit Center 6319 is at -3.929965 -2.341529 2.300736 ESP Fit Center 6320 is at -8.592219 0.277524 2.671301 ESP Fit Center 6321 is at -8.702962 -0.135774 2.671301 ESP Fit Center 6322 is at -8.592219 -0.549072 2.671301 ESP Fit Center 6323 is at -8.289664 -0.851628 2.671301 ESP Fit Center 6324 is at -8.795643 0.635591 2.471696 ESP Fit Center 6325 is at -9.004026 0.274661 2.471696 ESP Fit Center 6326 is at -9.076397 -0.135774 2.471696 ESP Fit Center 6327 is at -9.004026 -0.546209 2.471696 ESP Fit Center 6328 is at -8.795643 -0.907140 2.471696 ESP Fit Center 6329 is at -8.476381 -1.175032 2.471696 ESP Fit Center 6330 is at -9.061149 0.828118 2.203072 ESP Fit Center 6331 is at -9.277269 0.472724 2.203072 ESP Fit Center 6332 is at -9.389490 0.072200 2.203072 ESP Fit Center 6333 is at -9.389490 -0.343749 2.203072 ESP Fit Center 6334 is at -9.277269 -0.744273 2.203072 ESP Fit Center 6335 is at -9.061149 -1.099667 2.203072 ESP Fit Center 6336 is at -8.757159 -1.383574 2.203072 ESP Fit Center 6337 is at -9.108838 1.170570 1.875753 ESP Fit Center 6338 is at -9.376880 0.851130 1.875753 ESP Fit Center 6339 is at -9.564029 0.478485 1.875753 ESP Fit Center 6340 is at -9.660196 0.072726 1.875753 ESP Fit Center 6341 is at -9.660196 -0.344274 1.875753 ESP Fit Center 6342 is at -9.564029 -0.750034 1.875753 ESP Fit Center 6343 is at -9.376880 -1.122678 1.875753 ESP Fit Center 6344 is at -9.108838 -1.442119 1.875753 ESP Fit Center 6345 is at -8.774353 -1.691134 1.875753 ESP Fit Center 6346 is at -9.211669 1.347230 1.502317 ESP Fit Center 6347 is at -9.490823 1.037198 1.502317 ESP Fit Center 6348 is at -9.699418 0.675901 1.502317 ESP Fit Center 6349 is at -9.828337 0.279130 1.502317 ESP Fit Center 6350 is at -9.871945 -0.135774 1.502317 ESP Fit Center 6351 is at -9.828337 -0.550679 1.502317 ESP Fit Center 6352 is at -9.699418 -0.947450 1.502317 ESP Fit Center 6353 is at -9.490823 -1.308747 1.502317 ESP Fit Center 6354 is at -9.211669 -1.618779 1.502317 ESP Fit Center 6355 is at -9.374369 1.362229 1.097116 ESP Fit Center 6356 is at -9.637831 1.041199 1.097116 ESP Fit Center 6357 is at -9.833601 0.674939 1.097116 ESP Fit Center 6358 is at -9.954155 0.277524 1.097116 ESP Fit Center 6359 is at -9.994862 -0.135774 1.097116 ESP Fit Center 6360 is at -9.954155 -0.549072 1.097116 ESP Fit Center 6361 is at -9.833601 -0.946488 1.097116 ESP Fit Center 6362 is at -9.637831 -1.312748 1.097116 ESP Fit Center 6363 is at -9.374369 -1.633777 1.097116 ESP Fit Center 6364 is at -9.290865 1.496645 0.675721 ESP Fit Center 6365 is at -9.574240 1.199449 0.675721 ESP Fit Center 6366 is at -9.796250 0.853995 0.675721 ESP Fit Center 6367 is at -9.948870 0.472768 0.675721 ESP Fit Center 6368 is at -10.026585 0.069547 0.675721 ESP Fit Center 6369 is at -10.026585 -0.341095 0.675721 ESP Fit Center 6370 is at -9.948870 -0.744317 0.675721 ESP Fit Center 6371 is at -9.796250 -1.125544 0.675721 ESP Fit Center 6372 is at -9.574240 -1.470998 0.675721 ESP Fit Center 6373 is at -9.290865 -1.768193 0.675721 ESP Fit Center 6374 is at -9.374369 1.362229 0.254326 ESP Fit Center 6375 is at -9.637831 1.041199 0.254326 ESP Fit Center 6376 is at -9.833601 0.674939 0.254326 ESP Fit Center 6377 is at -9.954155 0.277524 0.254326 ESP Fit Center 6378 is at -9.994862 -0.135774 0.254326 ESP Fit Center 6379 is at -9.954155 -0.549072 0.254326 ESP Fit Center 6380 is at -9.833601 -0.946488 0.254326 ESP Fit Center 6381 is at -9.637831 -1.312748 0.254326 ESP Fit Center 6382 is at -9.374369 -1.633777 0.254326 ESP Fit Center 6383 is at -9.211669 1.347230 -0.150875 ESP Fit Center 6384 is at -9.490823 1.037198 -0.150875 ESP Fit Center 6385 is at -9.699418 0.675901 -0.150875 ESP Fit Center 6386 is at -9.828337 0.279130 -0.150875 ESP Fit Center 6387 is at -9.871945 -0.135774 -0.150875 ESP Fit Center 6388 is at -9.828337 -0.550679 -0.150875 ESP Fit Center 6389 is at -9.699418 -0.947450 -0.150875 ESP Fit Center 6390 is at -9.490823 -1.308747 -0.150875 ESP Fit Center 6391 is at -9.211669 -1.618779 -0.150875 ESP Fit Center 6392 is at -9.108838 1.170570 -0.524310 ESP Fit Center 6393 is at -9.376880 0.851130 -0.524310 ESP Fit Center 6394 is at -9.564029 0.478485 -0.524310 ESP Fit Center 6395 is at -9.660196 0.072726 -0.524310 ESP Fit Center 6396 is at -9.660196 -0.344274 -0.524310 ESP Fit Center 6397 is at -9.564029 -0.750034 -0.524310 ESP Fit Center 6398 is at -9.376880 -1.122678 -0.524310 ESP Fit Center 6399 is at -9.108838 -1.442119 -0.524310 ESP Fit Center 6400 is at -9.061149 0.828118 -0.851629 ESP Fit Center 6401 is at -9.277269 0.472724 -0.851629 ESP Fit Center 6402 is at -9.389490 0.072200 -0.851629 ESP Fit Center 6403 is at -9.389490 -0.343749 -0.851629 ESP Fit Center 6404 is at -9.277269 -0.744273 -0.851629 ESP Fit Center 6405 is at -9.061149 -1.099667 -0.851629 ESP Fit Center 6406 is at -8.757159 -1.383574 -0.851629 ESP Fit Center 6407 is at -8.795643 0.635591 -1.120253 ESP Fit Center 6408 is at -9.004026 0.274661 -1.120253 ESP Fit Center 6409 is at -9.076397 -0.135774 -1.120253 ESP Fit Center 6410 is at -9.004026 -0.546209 -1.120253 ESP Fit Center 6411 is at -8.795643 -0.907140 -1.120253 ESP Fit Center 6412 is at -8.476381 -1.175032 -1.120253 ESP Fit Center 6413 is at -8.592219 0.277524 -1.319859 ESP Fit Center 6414 is at -8.702962 -0.135774 -1.319859 ESP Fit Center 6415 is at -8.592219 -0.549072 -1.319859 ESP Fit Center 6416 is at -8.297761 -0.135774 -1.442775 ESP Fit Center 6417 is at 2.575746 4.572626 1.032698 ESP Fit Center 6418 is at 2.170690 4.681161 1.032698 ESP Fit Center 6419 is at 1.752942 4.717709 1.032698 ESP Fit Center 6420 is at 1.335193 4.681161 1.032698 ESP Fit Center 6421 is at 0.930138 4.572626 1.032698 ESP Fit Center 6422 is at 0.550083 4.395404 1.032698 ESP Fit Center 6423 is at 0.206576 4.154878 1.032698 ESP Fit Center 6424 is at -0.089945 3.858357 1.032698 ESP Fit Center 6425 is at 2.383312 4.801268 0.641269 ESP Fit Center 6426 is at 1.964993 4.871073 0.641269 ESP Fit Center 6427 is at 2.170115 4.945917 0.229296 ESP Fit Center 6428 is at 1.030377 2.729164 -2.760929 ESP Fit Center 6429 is at 5.738672 3.089516 -1.120573 ESP Fit Center 6430 is at 5.735264 2.688097 -1.532545 ESP Fit Center 6431 is at 5.631153 3.099222 -1.532545 ESP Fit Center 6432 is at 5.571603 2.683190 -1.923974 ESP Fit Center 6433 is at 5.463069 3.088246 -1.923974 ESP Fit Center 6434 is at 2.379630 4.526077 -1.923974 ESP Fit Center 6435 is at 5.386779 2.265442 -2.285220 ESP Fit Center 6436 is at 5.347305 2.678832 -2.285220 ESP Fit Center 6437 is at 5.230310 3.077281 -2.285220 ESP Fit Center 6438 is at 5.040022 3.446389 -2.285220 ESP Fit Center 6439 is at 2.891569 4.427554 -2.285220 ESP Fit Center 6440 is at 2.488004 4.329651 -2.285220 ESP Fit Center 6441 is at 4.695097 3.455801 -2.607388 ESP Fit Center 6442 is at 4.392793 3.758106 -2.607388 ESP Fit Center 6443 is at 4.030799 3.985561 -2.607388 ESP Fit Center 6444 is at 3.627268 4.126763 -2.607388 ESP Fit Center 6445 is at 3.202433 4.174630 -2.607388 ESP Fit Center 6446 is at 2.777599 4.126763 -2.607388 ESP Fit Center 6447 is at 2.374068 3.985561 -2.607388 ESP Fit Center 6448 is at 2.012074 3.758106 -2.607388 ESP Fit Center 6449 is at 2.333506 0.426891 1.930039 ESP Fit Center 6450 is at 2.560962 0.064897 1.930039 ESP Fit Center 6451 is at 2.863266 -0.237407 1.930039 ESP Fit Center 6452 is at 2.623183 -0.395562 1.607871 ESP Fit Center 6453 is at 6.137038 2.458115 1.246625 ESP Fit Center 6454 is at 5.896512 2.801622 1.246625 ESP Fit Center 6455 is at 5.599991 3.098143 1.246625 ESP Fit Center 6456 is at 5.256484 3.338669 1.246625 ESP Fit Center 6457 is at 4.876430 3.515892 1.246625 ESP Fit Center 6458 is at 6.311985 2.477419 0.855197 ESP Fit Center 6459 is at 6.080022 2.832464 0.855197 ESP Fit Center 6460 is at 5.792785 3.144487 0.855197 ESP Fit Center 6461 is at 5.458108 3.404977 0.855197 ESP Fit Center 6462 is at 6.429725 2.465939 0.443224 ESP Fit Center 6463 is at 6.211079 2.822738 0.443224 ESP Fit Center 6464 is at 5.939309 3.140939 0.443224 ESP Fit Center 6465 is at 5.621107 3.412709 0.443224 ESP Fit Center 6466 is at 6.473273 2.453300 0.020851 ESP Fit Center 6467 is at 6.262035 2.808617 0.020851 ESP Fit Center 6468 is at 5.999034 3.127524 0.020851 ESP Fit Center 6469 is at 6.429725 2.465939 -0.401522 ESP Fit Center 6470 is at 6.211079 2.822738 -0.401522 ESP Fit Center 6471 is at 5.939309 3.140939 -0.401522 ESP Fit Center 6472 is at 6.311985 2.477419 -0.813495 ESP Fit Center 6473 is at 6.080022 2.832464 -0.813495 ESP Fit Center 6474 is at 5.792785 3.144487 -0.813495 ESP Fit Center 6475 is at 5.896512 2.801622 -1.204923 ESP Fit Center 6476 is at 6.676738 2.151138 -0.560672 ESP Fit Center 6477 is at 6.617013 2.164554 -0.983045 ESP Fit Center 6478 is at 6.298811 2.436324 -0.983045 ESP Fit Center 6479 is at 2.845647 -1.606812 -0.983045 ESP Fit Center 6480 is at 6.757726 1.856078 -1.395018 ESP Fit Center 6481 is at 6.470489 2.168101 -1.395018 ESP Fit Center 6482 is at 6.135812 2.428591 -1.395018 ESP Fit Center 6483 is at 2.704933 -1.298337 -1.395018 ESP Fit Center 6484 is at 2.992171 -1.610360 -1.395018 ESP Fit Center 6485 is at 6.814742 1.481729 -1.786446 ESP Fit Center 6486 is at 6.574216 1.825236 -1.786446 ESP Fit Center 6487 is at 6.277695 2.121757 -1.786446 ESP Fit Center 6488 is at 5.934189 2.362283 -1.786446 ESP Fit Center 6489 is at 2.647917 -0.923988 -1.786446 ESP Fit Center 6490 is at 2.888443 -1.267495 -1.786446 ESP Fit Center 6491 is at 3.184964 -1.564016 -1.786446 ESP Fit Center 6492 is at 6.759207 1.090710 -2.147692 ESP Fit Center 6493 is at 6.568919 1.459817 -2.147692 ESP Fit Center 6494 is at 6.312215 1.786242 -2.147692 ESP Fit Center 6495 is at 5.998375 2.058186 -2.147692 ESP Fit Center 6496 is at 5.638740 2.265822 -2.147692 ESP Fit Center 6497 is at 2.635465 -0.336531 -2.147692 ESP Fit Center 6498 is at 2.789806 -0.722055 -2.147692 ESP Fit Center 6499 is at 6.451449 1.107236 -2.469860 ESP Fit Center 6500 is at 6.223993 1.469230 -2.469860 ESP Fit Center 6501 is at 5.921689 1.771534 -2.469860 ESP Fit Center 6502 is at 5.559696 1.998990 -2.469860 ESP Fit Center 6503 is at 6.306798 -2.765990 2.879386 ESP Fit Center 6504 is at 6.703011 -2.608124 2.879386 ESP Fit Center 6505 is at 4.757930 -2.916339 2.599947 ESP Fit Center 6506 is at 5.152159 -3.069064 2.599947 ESP Fit Center 6507 is at 5.567739 -3.146749 2.599947 ESP Fit Center 6508 is at 5.990518 -3.146749 2.599947 ESP Fit Center 6509 is at 6.406097 -3.069064 2.599947 ESP Fit Center 6510 is at 6.800326 -2.916339 2.599947 ESP Fit Center 6511 is at 7.159780 -2.693775 2.599947 ESP Fit Center 6512 is at 7.472217 -2.408951 2.599947 ESP Fit Center 6513 is at 3.750670 -2.444309 2.281308 ESP Fit Center 6514 is at 4.038200 -2.756649 2.281308 ESP Fit Center 6515 is at 5.148116 -3.357306 2.281308 ESP Fit Center 6516 is at 5.566861 -3.427182 2.281308 ESP Fit Center 6517 is at 5.991396 -3.427182 2.281308 ESP Fit Center 6518 is at 6.410140 -3.357306 2.281308 ESP Fit Center 6519 is at 6.811672 -3.219460 2.281308 ESP Fit Center 6520 is at 7.185039 -3.017404 2.281308 ESP Fit Center 6521 is at 7.520057 -2.756649 2.281308 ESP Fit Center 6522 is at 7.807586 -2.444309 2.281308 ESP Fit Center 6523 is at 8.039785 -2.088903 2.281308 ESP Fit Center 6524 is at 8.210318 -1.700125 2.281308 ESP Fit Center 6525 is at 8.314535 -1.288581 2.281308 ESP Fit Center 6526 is at 8.097490 0.715136 1.928921 ESP Fit Center 6527 is at 7.836015 1.043015 1.928921 ESP Fit Center 6528 is at 7.528592 1.328262 1.928921 ESP Fit Center 6529 is at 7.182089 1.564503 1.928921 ESP Fit Center 6530 is at 6.804247 1.746463 1.928921 ESP Fit Center 6531 is at 6.403505 1.870075 1.928921 ESP Fit Center 6532 is at 2.973206 -0.865497 1.928921 ESP Fit Center 6533 is at 3.004546 -1.283698 1.928921 ESP Fit Center 6534 is at 3.097865 -1.692557 1.928921 ESP Fit Center 6535 is at 3.251080 -2.082941 1.928921 ESP Fit Center 6536 is at 3.460766 -2.446129 1.928921 ESP Fit Center 6537 is at 6.403505 -3.601069 1.928921 ESP Fit Center 6538 is at 6.804247 -3.477456 1.928921 ESP Fit Center 6539 is at 7.182089 -3.295497 1.928921 ESP Fit Center 6540 is at 7.528592 -3.059255 1.928921 ESP Fit Center 6541 is at 7.836015 -2.774008 1.928921 ESP Fit Center 6542 is at 8.097490 -2.446129 1.928921 ESP Fit Center 6543 is at 8.307177 -2.082941 1.928921 ESP Fit Center 6544 is at 8.072183 1.058604 1.548815 ESP Fit Center 6545 is at 7.782084 1.359011 1.548815 ESP Fit Center 6546 is at 7.452999 1.616119 1.548815 ESP Fit Center 6547 is at 7.091335 1.824926 1.548815 ESP Fit Center 6548 is at 6.704130 1.981367 1.548815 ESP Fit Center 6549 is at 6.298921 2.082397 1.548815 ESP Fit Center 6550 is at 2.793050 -0.656690 1.548815 ESP Fit Center 6551 is at 2.793050 -1.074303 1.548815 ESP Fit Center 6552 is at 2.851171 -1.487853 1.548815 ESP Fit Center 6553 is at 2.966281 -1.889289 1.548815 ESP Fit Center 6554 is at 7.091335 -3.555919 1.548815 ESP Fit Center 6555 is at 7.452999 -3.347113 1.548815 ESP Fit Center 6556 is at 7.782084 -3.090004 1.548815 ESP Fit Center 6557 is at 8.072183 -2.789598 1.548815 ESP Fit Center 6558 is at 7.954802 1.384134 1.147495 ESP Fit Center 6559 is at 7.635543 1.654050 1.147495 ESP Fit Center 6560 is at 7.283157 1.879006 1.147495 ESP Fit Center 6561 is at 6.903931 2.054985 1.147495 ESP Fit Center 6562 is at 6.504633 2.178849 1.147495 ESP Fit Center 6563 is at 2.712240 -1.488869 1.147495 ESP Fit Center 6564 is at 2.822692 -1.892083 1.147495 ESP Fit Center 6565 is at 7.635543 -3.385044 1.147495 ESP Fit Center 6566 is at 7.954802 -3.115127 1.147495 ESP Fit Center 6567 is at 8.050554 1.405929 0.731826 ESP Fit Center 6568 is at 7.734641 1.682978 0.731826 ESP Fit Center 6569 is at 7.385269 1.916421 0.731826 ESP Fit Center 6570 is at 7.008415 2.102264 0.731826 ESP Fit Center 6571 is at 6.610528 2.237329 0.731826 ESP Fit Center 6572 is at 2.676303 -1.696896 0.731826 ESP Fit Center 6573 is at 7.734641 -3.413971 0.731826 ESP Fit Center 6574 is at 8.050554 -3.136922 0.731826 ESP Fit Center 6575 is at 7.799235 1.667637 0.308921 ESP Fit Center 6576 is at 7.458720 1.905166 0.308921 ESP Fit Center 6577 is at 7.090626 2.097200 0.308921 ESP Fit Center 6578 is at 6.700998 2.240587 0.308921 ESP Fit Center 6579 is at 7.734641 1.682978 -0.113984 ESP Fit Center 6580 is at 7.385269 1.916421 -0.113984 ESP Fit Center 6581 is at 7.008415 2.102264 -0.113984 ESP Fit Center 6582 is at 6.610528 2.237329 -0.113984 ESP Fit Center 6583 is at 7.635543 1.654050 -0.529653 ESP Fit Center 6584 is at 7.283157 1.879006 -0.529653 ESP Fit Center 6585 is at 6.903931 2.054985 -0.529653 ESP Fit Center 6586 is at 7.452999 1.616119 -0.930973 ESP Fit Center 6587 is at 7.091335 1.824926 -0.930973 ESP Fit Center 6588 is at 7.528592 1.328262 -1.311079 ESP Fit Center 6589 is at 7.182089 1.564503 -1.311079 ESP Fit Center 6590 is at 7.528592 -3.059255 -1.311079 ESP Fit Center 6591 is at 7.520057 1.025656 -1.663466 ESP Fit Center 6592 is at 7.185039 1.286410 -1.663466 ESP Fit Center 6593 is at 7.185039 -3.017404 -1.663466 ESP Fit Center 6594 is at 7.520057 -2.756649 -1.663466 ESP Fit Center 6595 is at 7.472217 0.677958 -1.982105 ESP Fit Center 6596 is at 7.159780 0.962782 -1.982105 ESP Fit Center 6597 is at 6.800326 -2.916339 -1.982105 ESP Fit Center 6598 is at 7.159780 -2.693775 -1.982105 ESP Fit Center 6599 is at 7.472217 -2.408951 -1.982105 ESP Fit Center 6600 is at 7.349332 0.328141 -2.261544 ESP Fit Center 6601 is at 7.056025 0.637782 -2.261544 ESP Fit Center 6602 is at 6.306798 -2.765990 -2.261544 ESP Fit Center 6603 is at 6.703011 -2.608124 -2.261544 ESP Fit Center 6604 is at 7.056025 -2.368775 -2.261544 ESP Fit Center 6605 is at 7.349332 -2.059134 -2.261544 ESP Fit Center 6606 is at 7.343928 -0.446210 -2.497001 ESP Fit Center 6607 is at 7.182089 -0.055497 -2.497001 ESP Fit Center 6608 is at 6.924641 0.280016 -2.497001 ESP Fit Center 6609 is at 4.633615 -2.011010 -2.497001 ESP Fit Center 6610 is at 5.779128 -2.485497 -2.497001 ESP Fit Center 6611 is at 6.198415 -2.430296 -2.497001 ESP Fit Center 6612 is at 6.589128 -2.268458 -2.497001 ESP Fit Center 6613 is at 6.924641 -2.011010 -2.497001 ESP Fit Center 6614 is at 7.182089 -1.675497 -2.497001 ESP Fit Center 6615 is at 7.343928 -1.284783 -2.497001 ESP Fit Center 6616 is at 7.019023 -0.865497 -2.684449 ESP Fit Center 6617 is at 6.944248 -0.441428 -2.684449 ESP Fit Center 6618 is at 6.728942 -0.068508 -2.684449 ESP Fit Center 6619 is at 5.159181 -1.939277 -2.684449 ESP Fit Center 6620 is at 5.563823 -2.086554 -2.684449 ESP Fit Center 6621 is at 5.994434 -2.086554 -2.684449 ESP Fit Center 6622 is at 6.399075 -1.939277 -2.684449 ESP Fit Center 6623 is at 6.728942 -1.662485 -2.684449 ESP Fit Center 6624 is at 6.944248 -1.289565 -2.684449 ESP Fit Center 6625 is at 6.617702 -0.865497 -2.820679 ESP Fit Center 6626 is at 6.505354 -0.446210 -2.820679 ESP Fit Center 6627 is at 5.359841 -1.591723 -2.820679 ESP Fit Center 6628 is at 5.779128 -1.704070 -2.820679 ESP Fit Center 6629 is at 6.198415 -1.591723 -2.820679 ESP Fit Center 6630 is at 6.505354 -1.284783 -2.820679 ESP Fit Center 6631 is at 6.202033 -0.865497 -2.903360 ESP Fit Center 6632 is at 5.990581 -1.231743 -2.903360 ESP Fit Center 6633 is at 1.438864 0.172861 2.052199 ESP Fit Center 6634 is at 1.860259 0.172861 2.010695 ESP Fit Center 6635 is at 1.228167 -0.192078 2.010695 ESP Fit Center 6636 is at 1.649562 -0.192078 2.010695 ESP Fit Center 6637 is at 2.265460 0.172861 1.887779 ESP Fit Center 6638 is at 2.154717 0.586159 1.887779 ESP Fit Center 6639 is at 1.025566 -0.542992 1.887779 ESP Fit Center 6640 is at 1.438864 -0.653735 1.887779 ESP Fit Center 6641 is at 1.852162 -0.542992 1.887779 ESP Fit Center 6642 is at 2.154717 -0.240437 1.887779 ESP Fit Center 6643 is at 0.838848 -0.866397 1.688173 ESP Fit Center 6644 is at 1.230481 -1.008939 1.688173 ESP Fit Center 6645 is at 1.647247 -1.008939 1.688173 ESP Fit Center 6646 is at 2.038880 -0.866397 1.688173 ESP Fit Center 6647 is at 2.358142 -0.598504 1.688173 ESP Fit Center 6648 is at 0.558071 -1.074938 1.419550 ESP Fit Center 6649 is at 0.927386 -1.266302 1.419550 ESP Fit Center 6650 is at 1.334634 -1.350929 1.419550 ESP Fit Center 6651 is at 1.749613 -1.322544 1.419550 ESP Fit Center 6652 is at 2.141545 -1.183251 1.419550 ESP Fit Center 6653 is at 2.481362 -0.943382 1.419550 ESP Fit Center 6654 is at 0.540877 -1.382498 1.092231 ESP Fit Center 6655 is at 0.923773 -1.547664 1.092231 ESP Fit Center 6656 is at 1.334438 -1.620075 1.092231 ESP Fit Center 6657 is at 1.750732 -1.595828 1.092231 ESP Fit Center 6658 is at 2.150213 -1.476232 1.092231 ESP Fit Center 6659 is at 2.511346 -1.267732 1.092231 ESP Fit Center 6660 is at 0.441074 -1.555362 0.718795 ESP Fit Center 6661 is at 0.822196 -1.725048 0.718795 ESP Fit Center 6662 is at 1.230269 -1.811787 0.718795 ESP Fit Center 6663 is at 1.647459 -1.811787 0.718795 ESP Fit Center 6664 is at 2.055532 -1.725048 0.718795 ESP Fit Center 6665 is at 2.436654 -1.555362 0.718795 ESP Fit Center 6666 is at 0.261891 -1.588604 0.313594 ESP Fit Center 6667 is at 0.628151 -1.784374 0.313594 ESP Fit Center 6668 is at 1.025566 -1.904929 0.313594 ESP Fit Center 6669 is at 1.438864 -1.945635 0.313594 ESP Fit Center 6670 is at 1.852162 -1.904929 0.313594 ESP Fit Center 6671 is at 2.249578 -1.784374 0.313594 ESP Fit Center 6672 is at 2.615838 -1.588604 0.313594 ESP Fit Center 6673 is at 0.732397 -1.868341 -0.107801 ESP Fit Center 6674 is at 1.131464 -1.965153 -0.107801 ESP Fit Center 6675 is at 1.541641 -1.984692 -0.107801 ESP Fit Center 6676 is at 1.948103 -1.926252 -0.107801 ESP Fit Center 6677 is at 2.336161 -1.791944 -0.107801 ESP Fit Center 6678 is at 1.025566 -1.904929 -0.529196 ESP Fit Center 6679 is at 1.438864 -1.945635 -0.529196 ESP Fit Center 6680 is at 1.852162 -1.904929 -0.529196 ESP Fit Center 6681 is at 2.249578 -1.784374 -0.529196 ESP Fit Center 6682 is at 2.615838 -1.588604 -0.529196 ESP Fit Center 6683 is at 1.230269 -1.811787 -0.934397 ESP Fit Center 6684 is at 1.647459 -1.811787 -0.934397 ESP Fit Center 6685 is at 2.055532 -1.725048 -0.934397 ESP Fit Center 6686 is at 2.436654 -1.555362 -0.934397 ESP Fit Center 6687 is at 1.334438 -1.620075 -1.307833 ESP Fit Center 6688 is at 1.750732 -1.595828 -1.307833 ESP Fit Center 6689 is at 2.150213 -1.476232 -1.307833 ESP Fit Center 6690 is at 2.511346 -1.267732 -1.307833 ESP Fit Center 6691 is at 1.749613 -1.322544 -1.635152 ESP Fit Center 6692 is at 2.141545 -1.183251 -1.635152 ESP Fit Center 6693 is at 2.481362 -0.943382 -1.635152 ESP Fit Center 6694 is at 1.532052 -0.986765 -2.424086 ESP Fit Center 6695 is at 1.913174 -0.817078 -2.424086 ESP Fit Center 6696 is at 2.250688 -0.571860 -2.424086 ESP Fit Center 6697 is at 2.529842 -0.261828 -2.424086 ESP Fit Center 6698 is at 0.810957 2.704081 -2.797522 ESP Fit Center 6699 is at 0.400293 2.631669 -2.797522 ESP Fit Center 6700 is at 0.017397 2.466504 -2.797522 ESP Fit Center 6701 is at -0.317088 2.217489 -2.797522 ESP Fit Center 6702 is at 1.227252 -0.857545 -2.797522 ESP Fit Center 6703 is at 1.626733 -0.737948 -2.797522 ESP Fit Center 6704 is at 1.987866 -0.529448 -2.797522 ESP Fit Center 6705 is at 2.291180 -0.243285 -2.797522 ESP Fit Center 6706 is at 2.520325 0.105113 -2.797522 ESP Fit Center 6707 is at 1.226133 2.406549 -3.124841 ESP Fit Center 6708 is at 0.811154 2.434935 -3.124841 ESP Fit Center 6709 is at 0.403906 2.350307 -3.124841 ESP Fit Center 6710 is at 0.034591 2.158944 -3.124841 ESP Fit Center 6711 is at -0.269399 1.875037 -3.124841 ESP Fit Center 6712 is at 1.226133 -0.584260 -3.124841 ESP Fit Center 6713 is at 1.618065 -0.444967 -3.124841 ESP Fit Center 6714 is at 1.957882 -0.205098 -3.124841 ESP Fit Center 6715 is at 2.220382 0.117558 -3.124841 ESP Fit Center 6716 is at 2.386096 0.499070 -3.124841 ESP Fit Center 6717 is at 2.115416 0.911145 -3.393465 ESP Fit Center 6718 is at 1.834662 1.682510 -3.393465 ESP Fit Center 6719 is at 1.515400 1.950403 -3.393465 ESP Fit Center 6720 is at 1.123767 2.092945 -3.393465 ESP Fit Center 6721 is at 0.707001 2.092945 -3.393465 ESP Fit Center 6722 is at 0.315368 1.950403 -3.393465 ESP Fit Center 6723 is at -0.003893 1.682510 -3.393465 ESP Fit Center 6724 is at 0.707001 -0.270656 -3.393465 ESP Fit Center 6725 is at 1.123767 -0.270656 -3.393465 ESP Fit Center 6726 is at 1.515400 -0.128113 -3.393465 ESP Fit Center 6727 is at 1.834662 0.139779 -3.393465 ESP Fit Center 6728 is at 2.043045 0.500710 -3.393465 ESP Fit Center 6729 is at 1.741980 0.911145 -3.593070 ESP Fit Center 6730 is at 1.631237 1.324443 -3.593070 ESP Fit Center 6731 is at 1.328682 1.626998 -3.593070 ESP Fit Center 6732 is at 0.915384 1.737741 -3.593070 ESP Fit Center 6733 is at 0.502086 1.626998 -3.593070 ESP Fit Center 6734 is at 0.199531 1.324443 -3.593070 ESP Fit Center 6735 is at 0.088788 0.911145 -3.593070 ESP Fit Center 6736 is at 0.502086 0.195291 -3.593070 ESP Fit Center 6737 is at 0.915384 0.084548 -3.593070 ESP Fit Center 6738 is at 1.328682 0.195291 -3.593070 ESP Fit Center 6739 is at 1.631237 0.497847 -3.593070 ESP Fit Center 6740 is at 1.336779 0.911145 -3.715986 ESP Fit Center 6741 is at 1.126082 1.276084 -3.715986 ESP Fit Center 6742 is at 0.704687 1.276084 -3.715986 ESP Fit Center 6743 is at 0.493989 0.911145 -3.715986 ESP Fit Center 6744 is at 0.704687 0.546206 -3.715986 ESP Fit Center 6745 is at 1.126082 0.546206 -3.715986 ESP Fit Center 6746 is at 0.915384 0.911145 -3.757490 ESP Fit Center 6747 is at 0.741249 4.606628 0.891608 ESP Fit Center 6748 is at 0.371935 4.415264 0.891608 ESP Fit Center 6749 is at 0.067945 4.131358 0.891608 ESP Fit Center 6750 is at 1.564596 4.936154 0.564289 ESP Fit Center 6751 is at 1.148301 4.960401 0.564289 ESP Fit Center 6752 is at 0.737637 4.887990 0.564289 ESP Fit Center 6753 is at 0.354741 4.722824 0.564289 ESP Fit Center 6754 is at 0.020256 4.473809 0.564289 ESP Fit Center 6755 is at -0.247787 4.154369 0.564289 ESP Fit Center 6756 is at 1.869396 5.065374 0.190854 ESP Fit Center 6757 is at 1.461323 5.152113 0.190854 ESP Fit Center 6758 is at 1.044133 5.152113 0.190854 ESP Fit Center 6759 is at 0.636060 5.065374 0.190854 ESP Fit Center 6760 is at 0.254938 4.895688 0.190854 ESP Fit Center 6761 is at -0.082576 4.650470 0.190854 ESP Fit Center 6762 is at -0.361730 4.340437 0.190854 ESP Fit Center 6763 is at -0.570325 3.979140 0.190854 ESP Fit Center 6764 is at 2.063441 5.124700 -0.214347 ESP Fit Center 6765 is at 1.666026 5.245255 -0.214347 ESP Fit Center 6766 is at 1.252728 5.285961 -0.214347 ESP Fit Center 6767 is at 0.839430 5.245255 -0.214347 ESP Fit Center 6768 is at 0.442015 5.124700 -0.214347 ESP Fit Center 6769 is at 0.075755 4.928930 -0.214347 ESP Fit Center 6770 is at -0.245275 4.665468 -0.214347 ESP Fit Center 6771 is at -0.508737 4.344438 -0.214347 ESP Fit Center 6772 is at -0.704507 3.978178 -0.214347 ESP Fit Center 6773 is at 2.150024 5.132270 -0.635743 ESP Fit Center 6774 is at 1.761967 5.266578 -0.635743 ESP Fit Center 6775 is at 1.355505 5.325018 -0.635743 ESP Fit Center 6776 is at 0.945328 5.305479 -0.635743 ESP Fit Center 6777 is at 0.546261 5.208667 -0.635743 ESP Fit Center 6778 is at 0.172728 5.038080 -0.635743 ESP Fit Center 6779 is at -0.161771 4.799884 -0.635743 ESP Fit Center 6780 is at -0.445147 4.502688 -0.635743 ESP Fit Center 6781 is at -0.667157 4.157234 -0.635743 ESP Fit Center 6782 is at 2.063441 5.124700 -1.057138 ESP Fit Center 6783 is at 1.666026 5.245255 -1.057138 ESP Fit Center 6784 is at 1.252728 5.285961 -1.057138 ESP Fit Center 6785 is at 0.839430 5.245255 -1.057138 ESP Fit Center 6786 is at 0.442015 5.124700 -1.057138 ESP Fit Center 6787 is at 0.075755 4.928930 -1.057138 ESP Fit Center 6788 is at -0.245275 4.665468 -1.057138 ESP Fit Center 6789 is at -0.508737 4.344438 -1.057138 ESP Fit Center 6790 is at -0.704507 3.978178 -1.057138 ESP Fit Center 6791 is at 2.250518 4.895688 -1.462339 ESP Fit Center 6792 is at 1.869396 5.065374 -1.462339 ESP Fit Center 6793 is at 1.461323 5.152113 -1.462339 ESP Fit Center 6794 is at 1.044133 5.152113 -1.462339 ESP Fit Center 6795 is at 0.636060 5.065374 -1.462339 ESP Fit Center 6796 is at 0.254938 4.895688 -1.462339 ESP Fit Center 6797 is at -0.082576 4.650470 -1.462339 ESP Fit Center 6798 is at -0.361730 4.340437 -1.462339 ESP Fit Center 6799 is at -0.570325 3.979140 -1.462339 ESP Fit Center 6800 is at -0.699244 3.582369 -1.462339 ESP Fit Center 6801 is at 2.325210 4.608058 -1.835774 ESP Fit Center 6802 is at 1.964077 4.816558 -1.835774 ESP Fit Center 6803 is at 1.564596 4.936154 -1.835774 ESP Fit Center 6804 is at 1.148301 4.960401 -1.835774 ESP Fit Center 6805 is at 0.737637 4.887990 -1.835774 ESP Fit Center 6806 is at 0.354741 4.722824 -1.835774 ESP Fit Center 6807 is at 0.020256 4.473809 -1.835774 ESP Fit Center 6808 is at -0.247787 4.154369 -1.835774 ESP Fit Center 6809 is at -0.434936 3.781724 -1.835774 ESP Fit Center 6810 is at -0.531103 3.375965 -1.835774 ESP Fit Center 6811 is at 1.955409 4.523577 -2.163093 ESP Fit Center 6812 is at 1.563477 4.662870 -2.163093 ESP Fit Center 6813 is at 1.148498 4.691255 -2.163093 ESP Fit Center 6814 is at 0.741249 4.606628 -2.163093 ESP Fit Center 6815 is at 0.371935 4.415264 -2.163093 ESP Fit Center 6816 is at 0.067945 4.131358 -2.163093 ESP Fit Center 6817 is at -0.148175 3.775963 -2.163093 ESP Fit Center 6818 is at -0.260397 3.375439 -2.163093 ESP Fit Center 6819 is at -0.260397 2.959491 -2.163093 ESP Fit Center 6820 is at 1.852744 4.206723 -2.431717 ESP Fit Center 6821 is at 1.461111 4.349266 -2.431717 ESP Fit Center 6822 is at 1.044345 4.349266 -2.431717 ESP Fit Center 6823 is at 0.652712 4.206723 -2.431717 ESP Fit Center 6824 is at 0.333450 3.938830 -2.431717 ESP Fit Center 6825 is at 0.125067 3.577900 -2.431717 ESP Fit Center 6826 is at 0.052696 3.167465 -2.431717 ESP Fit Center 6827 is at 1.666026 3.883318 -2.631322 ESP Fit Center 6828 is at 1.252728 3.994061 -2.631322 ESP Fit Center 6829 is at 0.839430 3.883318 -2.631322 ESP Fit Center 6830 is at 0.536875 3.580763 -2.631322 ESP Fit Center 6831 is at 0.426132 3.167465 -2.631322 ESP Fit Center 6832 is at 1.463426 3.532404 -2.754239 ESP Fit Center 6833 is at 1.042030 3.532404 -2.754239 ESP Fit Center 6834 is at 0.831333 3.167465 -2.754239 ESP Fit Center 6835 is at 1.042030 2.802526 -2.754239 ESP Fit Center 6836 is at 1.252728 3.167465 -2.795743 ESP Fit Center 6837 is at 1.753508 2.473650 3.043786 ESP Fit Center 6838 is at 2.174904 2.473650 3.002282 ESP Fit Center 6839 is at 1.964206 2.838589 3.002282 ESP Fit Center 6840 is at 1.542811 2.838589 3.002282 ESP Fit Center 6841 is at 1.332113 2.473650 3.002282 ESP Fit Center 6842 is at 1.542811 2.108712 3.002282 ESP Fit Center 6843 is at 1.964206 2.108712 3.002282 ESP Fit Center 6844 is at 2.580105 2.473650 2.879366 ESP Fit Center 6845 is at 2.469362 2.886949 2.879366 ESP Fit Center 6846 is at 2.166807 3.189504 2.879366 ESP Fit Center 6847 is at 1.753508 3.300247 2.879366 ESP Fit Center 6848 is at 1.340210 3.189504 2.879366 ESP Fit Center 6849 is at 1.037655 2.886949 2.879366 ESP Fit Center 6850 is at 0.926912 2.473650 2.879366 ESP Fit Center 6851 is at 1.037655 2.060352 2.879366 ESP Fit Center 6852 is at 1.340210 1.757797 2.879366 ESP Fit Center 6853 is at 1.753508 1.647054 2.879366 ESP Fit Center 6854 is at 2.166807 1.757797 2.879366 ESP Fit Center 6855 is at 2.469362 2.060352 2.879366 ESP Fit Center 6856 is at 2.953540 2.473650 2.679761 ESP Fit Center 6857 is at 2.881169 2.884085 2.679761 ESP Fit Center 6858 is at 2.672786 3.245016 2.679761 ESP Fit Center 6859 is at 2.353524 3.512908 2.679761 ESP Fit Center 6860 is at 1.961892 3.655451 2.679761 ESP Fit Center 6861 is at 1.545125 3.655451 2.679761 ESP Fit Center 6862 is at 1.153493 3.512908 2.679761 ESP Fit Center 6863 is at 0.834231 3.245016 2.679761 ESP Fit Center 6864 is at 0.625848 2.884085 2.679761 ESP Fit Center 6865 is at 0.553477 2.473650 2.679761 ESP Fit Center 6866 is at 0.625848 2.063215 2.679761 ESP Fit Center 6867 is at 0.834231 1.702285 2.679761 ESP Fit Center 6868 is at 1.153493 1.434392 2.679761 ESP Fit Center 6869 is at 1.545125 1.291850 2.679761 ESP Fit Center 6870 is at 1.961892 1.291850 2.679761 ESP Fit Center 6871 is at 2.353524 1.434392 2.679761 ESP Fit Center 6872 is at 2.672786 1.702285 2.679761 ESP Fit Center 6873 is at 3.224221 2.885725 2.411137 ESP Fit Center 6874 is at 3.058507 3.267237 2.411137 ESP Fit Center 6875 is at 2.796006 3.589893 2.411137 ESP Fit Center 6876 is at 2.456189 3.829762 2.411137 ESP Fit Center 6877 is at 2.064257 3.969055 2.411137 ESP Fit Center 6878 is at 1.649278 3.997440 2.411137 ESP Fit Center 6879 is at 1.242030 3.912813 2.411137 ESP Fit Center 6880 is at 0.872715 3.721450 2.411137 ESP Fit Center 6881 is at 0.568725 3.437543 2.411137 ESP Fit Center 6882 is at 0.352605 3.082149 2.411137 ESP Fit Center 6883 is at 1.242030 1.034488 2.411137 ESP Fit Center 6884 is at 1.649278 0.949860 2.411137 ESP Fit Center 6885 is at 2.064257 0.978246 2.411137 ESP Fit Center 6886 is at 3.358450 3.279682 2.083818 ESP Fit Center 6887 is at 3.129305 3.628080 2.083818 ESP Fit Center 6888 is at 2.825990 3.914243 2.083818 ESP Fit Center 6889 is at 2.464858 4.122743 2.083818 ESP Fit Center 6890 is at 2.065376 4.242340 2.083818 ESP Fit Center 6891 is at 1.649082 4.266586 2.083818 ESP Fit Center 6892 is at 1.238417 4.194175 2.083818 ESP Fit Center 6893 is at 0.855521 4.029010 2.083818 ESP Fit Center 6894 is at 0.521036 3.779995 2.083818 ESP Fit Center 6895 is at 0.252994 3.460554 2.083818 ESP Fit Center 6896 is at 1.649082 0.680715 2.083818 ESP Fit Center 6897 is at 2.065376 0.704961 2.083818 ESP Fit Center 6898 is at 3.367966 3.646623 1.710382 ESP Fit Center 6899 is at 3.088812 3.956655 1.710382 ESP Fit Center 6900 is at 2.751298 4.201873 1.710382 ESP Fit Center 6901 is at 2.370177 4.371560 1.710382 ESP Fit Center 6902 is at 1.962103 4.458298 1.710382 ESP Fit Center 6903 is at 1.544914 4.458298 1.710382 ESP Fit Center 6904 is at 1.136840 4.371560 1.710382 ESP Fit Center 6905 is at 0.755719 4.201873 1.710382 ESP Fit Center 6906 is at 0.418205 3.956655 1.710382 ESP Fit Center 6907 is at 0.139051 3.646623 1.710382 ESP Fit Center 6908 is at 2.930482 4.235116 1.305181 ESP Fit Center 6909 is at 2.564222 4.430886 1.305181 ESP Fit Center 6910 is at 2.166807 4.551440 1.305181 ESP Fit Center 6911 is at 1.753508 4.592147 1.305181 ESP Fit Center 6912 is at 1.340210 4.551440 1.305181 ESP Fit Center 6913 is at 0.942795 4.430886 1.305181 ESP Fit Center 6914 is at 0.576535 4.235116 1.305181 ESP Fit Center 6915 is at 5.214802 2.073659 -2.593073 ESP Fit Center 6916 is at 5.171194 2.488563 -2.593073 ESP Fit Center 6917 is at 5.042275 2.885334 -2.593073 ESP Fit Center 6918 is at 5.015197 2.073659 -2.966508 ESP Fit Center 6919 is at 4.966786 2.487839 -2.966508 ESP Fit Center 6920 is at 4.824163 2.879691 -2.966508 ESP Fit Center 6921 is at 4.595018 3.228089 -2.966508 ESP Fit Center 6922 is at 4.291704 3.514251 -2.966508 ESP Fit Center 6923 is at 3.930571 3.722751 -2.966508 ESP Fit Center 6924 is at 3.531090 3.842348 -2.966508 ESP Fit Center 6925 is at 3.114796 3.866595 -2.966508 ESP Fit Center 6926 is at 2.704131 3.794183 -2.966508 ESP Fit Center 6927 is at 2.321235 3.629018 -2.966508 ESP Fit Center 6928 is at 1.986750 3.380003 -2.966508 ESP Fit Center 6929 is at 1.718707 3.060563 -2.966508 ESP Fit Center 6930 is at 1.531558 2.687918 -2.966508 ESP Fit Center 6931 is at 2.704131 0.353134 -2.966508 ESP Fit Center 6932 is at 4.746573 2.073659 -3.293827 ESP Fit Center 6933 is at 4.689935 2.485733 -3.293827 ESP Fit Center 6934 is at 4.524220 2.867246 -3.293827 ESP Fit Center 6935 is at 4.261720 3.189902 -3.293827 ESP Fit Center 6936 is at 3.921903 3.429771 -3.293827 ESP Fit Center 6937 is at 3.529971 3.569063 -3.293827 ESP Fit Center 6938 is at 3.114992 3.597449 -3.293827 ESP Fit Center 6939 is at 2.707744 3.512822 -3.293827 ESP Fit Center 6940 is at 2.338429 3.321458 -3.293827 ESP Fit Center 6941 is at 2.034439 3.037551 -3.293827 ESP Fit Center 6942 is at 1.818319 2.682157 -3.293827 ESP Fit Center 6943 is at 1.706097 2.281633 -3.293827 ESP Fit Center 6944 is at 2.338429 0.825859 -3.293827 ESP Fit Center 6945 is at 2.707744 0.634496 -3.293827 ESP Fit Center 6946 is at 3.114992 0.549869 -3.293827 ESP Fit Center 6947 is at 4.689935 1.661584 -3.293827 ESP Fit Center 6948 is at 4.419254 2.073659 -3.562451 ESP Fit Center 6949 is at 4.346883 2.484094 -3.562451 ESP Fit Center 6950 is at 4.138500 2.845024 -3.562451 ESP Fit Center 6951 is at 3.819238 3.112917 -3.562451 ESP Fit Center 6952 is at 3.427605 3.255459 -3.562451 ESP Fit Center 6953 is at 3.010839 3.255459 -3.562451 ESP Fit Center 6954 is at 2.619206 3.112917 -3.562451 ESP Fit Center 6955 is at 2.299945 2.845024 -3.562451 ESP Fit Center 6956 is at 2.091561 2.484094 -3.562451 ESP Fit Center 6957 is at 2.019190 2.073659 -3.562451 ESP Fit Center 6958 is at 2.091561 1.663224 -3.562451 ESP Fit Center 6959 is at 2.299945 1.302293 -3.562451 ESP Fit Center 6960 is at 2.619206 1.034401 -3.562451 ESP Fit Center 6961 is at 3.010839 0.891858 -3.562451 ESP Fit Center 6962 is at 3.427605 0.891858 -3.562451 ESP Fit Center 6963 is at 3.819238 1.034401 -3.562451 ESP Fit Center 6964 is at 4.138500 1.302293 -3.562451 ESP Fit Center 6965 is at 4.346883 1.663224 -3.562451 ESP Fit Center 6966 is at 4.045818 2.073659 -3.762056 ESP Fit Center 6967 is at 3.935075 2.486957 -3.762056 ESP Fit Center 6968 is at 3.632520 2.789512 -3.762056 ESP Fit Center 6969 is at 3.219222 2.900255 -3.762056 ESP Fit Center 6970 is at 2.805924 2.789512 -3.762056 ESP Fit Center 6971 is at 2.503369 2.486957 -3.762056 ESP Fit Center 6972 is at 2.392626 2.073659 -3.762056 ESP Fit Center 6973 is at 2.503369 1.660361 -3.762056 ESP Fit Center 6974 is at 2.805924 1.357805 -3.762056 ESP Fit Center 6975 is at 3.219222 1.247063 -3.762056 ESP Fit Center 6976 is at 3.632520 1.357805 -3.762056 ESP Fit Center 6977 is at 3.935075 1.660361 -3.762056 ESP Fit Center 6978 is at 3.640617 2.073659 -3.884973 ESP Fit Center 6979 is at 3.429920 2.438598 -3.884973 ESP Fit Center 6980 is at 3.008525 2.438598 -3.884973 ESP Fit Center 6981 is at 2.797827 2.073659 -3.884973 ESP Fit Center 6982 is at 3.008525 1.708720 -3.884973 ESP Fit Center 6983 is at 3.429920 1.708720 -3.884973 ESP Fit Center 6984 is at 3.219222 2.073659 -3.926476 ESP Fit Center 6985 is at 3.858654 3.611201 1.571052 ESP Fit Center 6986 is at 4.363810 3.659560 1.448135 ESP Fit Center 6987 is at 4.061254 3.962115 1.448135 ESP Fit Center 6988 is at 3.647956 4.072858 1.448135 ESP Fit Center 6989 is at 3.234658 3.962115 1.448135 ESP Fit Center 6990 is at 4.775617 3.656697 1.248530 ESP Fit Center 6991 is at 4.567234 4.017628 1.248530 ESP Fit Center 6992 is at 4.247972 4.285520 1.248530 ESP Fit Center 6993 is at 3.856340 4.428063 1.248530 ESP Fit Center 6994 is at 3.439573 4.428063 1.248530 ESP Fit Center 6995 is at 3.047940 4.285520 1.248530 ESP Fit Center 6996 is at 5.118669 3.658336 0.979906 ESP Fit Center 6997 is at 4.952954 4.039849 0.979906 ESP Fit Center 6998 is at 4.690454 4.362505 0.979906 ESP Fit Center 6999 is at 4.350637 4.602374 0.979906 ESP Fit Center 7000 is at 3.958705 4.741667 0.979906 ESP Fit Center 7001 is at 3.543726 4.770052 0.979906 ESP Fit Center 7002 is at 3.136478 4.685425 0.979906 ESP Fit Center 7003 is at 5.395520 3.660442 0.652587 ESP Fit Center 7004 is at 5.252898 4.052294 0.652587 ESP Fit Center 7005 is at 5.023752 4.400692 0.652587 ESP Fit Center 7006 is at 4.720438 4.686855 0.652587 ESP Fit Center 7007 is at 4.359305 4.895355 0.652587 ESP Fit Center 7008 is at 3.959824 5.014952 0.652587 ESP Fit Center 7009 is at 3.543530 5.039198 0.652587 ESP Fit Center 7010 is at 3.132865 4.966787 0.652587 ESP Fit Center 7011 is at 2.749969 4.801622 0.652587 ESP Fit Center 7012 is at 5.599928 3.661166 0.279152 ESP Fit Center 7013 is at 5.471009 4.057938 0.279152 ESP Fit Center 7014 is at 5.262414 4.419234 0.279152 ESP Fit Center 7015 is at 4.983260 4.729267 0.279152 ESP Fit Center 7016 is at 4.645746 4.974485 0.279152 ESP Fit Center 7017 is at 4.264624 5.144171 0.279152 ESP Fit Center 7018 is at 3.856551 5.230910 0.279152 ESP Fit Center 7019 is at 3.439361 5.230910 0.279152 ESP Fit Center 7020 is at 3.031288 5.144171 0.279152 ESP Fit Center 7021 is at 2.650166 4.974485 0.279152 ESP Fit Center 7022 is at 5.725746 3.659560 -0.126049 ESP Fit Center 7023 is at 5.605191 4.056975 -0.126049 ESP Fit Center 7024 is at 5.409421 4.423236 -0.126049 ESP Fit Center 7025 is at 5.145959 4.744265 -0.126049 ESP Fit Center 7026 is at 4.824930 5.007727 -0.126049 ESP Fit Center 7027 is at 4.458670 5.203497 -0.126049 ESP Fit Center 7028 is at 4.061254 5.324052 -0.126049 ESP Fit Center 7029 is at 3.647956 5.364758 -0.126049 ESP Fit Center 7030 is at 3.234658 5.324052 -0.126049 ESP Fit Center 7031 is at 2.837243 5.203497 -0.126049 ESP Fit Center 7032 is at 2.470983 5.007727 -0.126049 ESP Fit Center 7033 is at 5.807956 3.246262 -0.547445 ESP Fit Center 7034 is at 5.768922 3.655045 -0.547445 ESP Fit Center 7035 is at 5.653231 4.049053 -0.547445 ESP Fit Center 7036 is at 5.465064 4.414046 -0.547445 ESP Fit Center 7037 is at 5.211222 4.736833 -0.547445 ESP Fit Center 7038 is at 4.900879 5.005746 -0.547445 ESP Fit Center 7039 is at 4.545253 5.211067 -0.547445 ESP Fit Center 7040 is at 4.157195 5.345375 -0.547445 ESP Fit Center 7041 is at 3.750733 5.403816 -0.547445 ESP Fit Center 7042 is at 3.340556 5.384276 -0.547445 ESP Fit Center 7043 is at 2.941489 5.287464 -0.547445 ESP Fit Center 7044 is at 2.567956 5.116877 -0.547445 ESP Fit Center 7045 is at 5.766452 3.246262 -0.968840 ESP Fit Center 7046 is at 5.725746 3.659560 -0.968840 ESP Fit Center 7047 is at 5.605191 4.056975 -0.968840 ESP Fit Center 7048 is at 5.409421 4.423236 -0.968840 ESP Fit Center 7049 is at 5.145959 4.744265 -0.968840 ESP Fit Center 7050 is at 4.824930 5.007727 -0.968840 ESP Fit Center 7051 is at 4.458670 5.203497 -0.968840 ESP Fit Center 7052 is at 4.061254 5.324052 -0.968840 ESP Fit Center 7053 is at 3.647956 5.364758 -0.968840 ESP Fit Center 7054 is at 3.234658 5.324052 -0.968840 ESP Fit Center 7055 is at 2.837243 5.203497 -0.968840 ESP Fit Center 7056 is at 2.470983 5.007727 -0.968840 ESP Fit Center 7057 is at 5.643536 3.246262 -1.374041 ESP Fit Center 7058 is at 5.599928 3.661166 -1.374041 ESP Fit Center 7059 is at 5.471009 4.057938 -1.374041 ESP Fit Center 7060 is at 5.262414 4.419234 -1.374041 ESP Fit Center 7061 is at 4.983260 4.729267 -1.374041 ESP Fit Center 7062 is at 4.645746 4.974485 -1.374041 ESP Fit Center 7063 is at 4.264624 5.144171 -1.374041 ESP Fit Center 7064 is at 3.856551 5.230910 -1.374041 ESP Fit Center 7065 is at 3.439361 5.230910 -1.374041 ESP Fit Center 7066 is at 3.031288 5.144171 -1.374041 ESP Fit Center 7067 is at 2.650166 4.974485 -1.374041 ESP Fit Center 7068 is at 5.395520 3.660442 -1.747476 ESP Fit Center 7069 is at 5.252898 4.052294 -1.747476 ESP Fit Center 7070 is at 5.023752 4.400692 -1.747476 ESP Fit Center 7071 is at 4.720438 4.686855 -1.747476 ESP Fit Center 7072 is at 4.359305 4.895355 -1.747476 ESP Fit Center 7073 is at 3.959824 5.014952 -1.747476 ESP Fit Center 7074 is at 3.543530 5.039198 -1.747476 ESP Fit Center 7075 is at 3.132865 4.966787 -1.747476 ESP Fit Center 7076 is at 2.749969 4.801622 -1.747476 ESP Fit Center 7077 is at 5.118669 3.658336 -2.074795 ESP Fit Center 7078 is at 4.952954 4.039849 -2.074795 ESP Fit Center 7079 is at 4.690454 4.362505 -2.074795 ESP Fit Center 7080 is at 4.350637 4.602374 -2.074795 ESP Fit Center 7081 is at 3.958705 4.741667 -2.074795 ESP Fit Center 7082 is at 3.543726 4.770052 -2.074795 ESP Fit Center 7083 is at 3.136478 4.685425 -2.074795 ESP Fit Center 7084 is at 4.567234 4.017628 -2.343419 ESP Fit Center 7085 is at 4.247972 4.285520 -2.343419 ESP Fit Center 7086 is at 3.856340 4.428063 -2.343419 ESP Fit Center 7087 is at 3.439573 4.428063 -2.343419 ESP Fit Center 7088 is at 4.101273 1.359174 3.252246 ESP Fit Center 7089 is at 4.522668 1.359174 3.210742 ESP Fit Center 7090 is at 4.311970 1.724113 3.210742 ESP Fit Center 7091 is at 3.890575 1.724113 3.210742 ESP Fit Center 7092 is at 3.679877 1.359174 3.210742 ESP Fit Center 7093 is at 3.890575 0.994235 3.210742 ESP Fit Center 7094 is at 4.817126 1.772472 3.087826 ESP Fit Center 7095 is at 4.514571 2.075027 3.087826 ESP Fit Center 7096 is at 4.101273 2.185770 3.087826 ESP Fit Center 7097 is at 3.687974 2.075027 3.087826 ESP Fit Center 7098 is at 3.385419 1.772472 3.087826 ESP Fit Center 7099 is at 3.274676 1.359174 3.087826 ESP Fit Center 7100 is at 3.385419 0.945876 3.087826 ESP Fit Center 7101 is at 5.228933 1.769609 2.888220 ESP Fit Center 7102 is at 5.020550 2.130539 2.888220 ESP Fit Center 7103 is at 4.701288 2.398432 2.888220 ESP Fit Center 7104 is at 4.309656 2.540974 2.888220 ESP Fit Center 7105 is at 3.892889 2.540974 2.888220 ESP Fit Center 7106 is at 3.501257 2.398432 2.888220 ESP Fit Center 7107 is at 3.181995 2.130539 2.888220 ESP Fit Center 7108 is at 2.973612 1.769609 2.888220 ESP Fit Center 7109 is at 2.901241 1.359174 2.888220 ESP Fit Center 7110 is at 2.973612 0.948739 2.888220 ESP Fit Center 7111 is at 3.181995 0.587808 2.888220 ESP Fit Center 7112 is at 5.406271 2.152761 2.619597 ESP Fit Center 7113 is at 5.143770 2.475417 2.619597 ESP Fit Center 7114 is at 4.803953 2.715286 2.619597 ESP Fit Center 7115 is at 4.412021 2.854579 2.619597 ESP Fit Center 7116 is at 3.997042 2.882964 2.619597 ESP Fit Center 7117 is at 3.589794 2.798337 2.619597 ESP Fit Center 7118 is at 3.220479 2.606973 2.619597 ESP Fit Center 7119 is at 2.588148 1.151200 2.619597 ESP Fit Center 7120 is at 2.700369 0.750676 2.619597 ESP Fit Center 7121 is at 2.916489 0.395281 2.619597 ESP Fit Center 7122 is at 5.706214 2.165206 2.292278 ESP Fit Center 7123 is at 5.477069 2.513604 2.292278 ESP Fit Center 7124 is at 5.173754 2.799767 2.292278 ESP Fit Center 7125 is at 4.812622 3.008266 2.292278 ESP Fit Center 7126 is at 4.413140 3.127863 2.292278 ESP Fit Center 7127 is at 3.996846 3.152110 2.292278 ESP Fit Center 7128 is at 3.586181 3.079698 2.292278 ESP Fit Center 7129 is at 2.413609 0.744914 2.292278 ESP Fit Center 7130 is at 2.600758 0.372270 2.292278 ESP Fit Center 7131 is at 2.868800 0.052829 2.292278 ESP Fit Center 7132 is at 5.924325 2.170849 1.918842 ESP Fit Center 7133 is at 5.715730 2.532146 1.918842 ESP Fit Center 7134 is at 5.436576 2.842179 1.918842 ESP Fit Center 7135 is at 5.099062 3.087397 1.918842 ESP Fit Center 7136 is at 4.717941 3.257083 1.918842 ESP Fit Center 7137 is at 4.309867 3.343822 1.918842 ESP Fit Center 7138 is at 3.892678 3.343822 1.918842 ESP Fit Center 7139 is at 3.484604 3.257083 1.918842 ESP Fit Center 7140 is at 2.748447 -0.270102 -2.456036 ESP Fit Center 7141 is at 2.877366 -0.666873 -2.456036 ESP Fit Center 7142 is at 3.085961 -1.028170 -2.456036 ESP Fit Center 7143 is at 3.365115 -1.338202 -2.456036 ESP Fit Center 7144 is at 3.702629 -1.583420 -2.456036 ESP Fit Center 7145 is at 4.083751 -1.753106 -2.456036 ESP Fit Center 7146 is at 6.496393 0.144803 -2.829471 ESP Fit Center 7147 is at 6.447983 0.558983 -2.829471 ESP Fit Center 7148 is at 6.305360 0.950835 -2.829471 ESP Fit Center 7149 is at 6.076215 1.299233 -2.829471 ESP Fit Center 7150 is at 5.772900 1.585395 -2.829471 ESP Fit Center 7151 is at 5.411768 1.793895 -2.829471 ESP Fit Center 7152 is at 2.916588 -0.063697 -2.829471 ESP Fit Center 7153 is at 3.012755 -0.469457 -2.829471 ESP Fit Center 7154 is at 3.199904 -0.842101 -2.829471 ESP Fit Center 7155 is at 3.467946 -1.161542 -2.829471 ESP Fit Center 7156 is at 3.802432 -1.410557 -2.829471 ESP Fit Center 7157 is at 4.185328 -1.575722 -2.829471 ESP Fit Center 7158 is at 4.595992 -1.648133 -2.829471 ESP Fit Center 7159 is at 5.012287 -1.623887 -2.829471 ESP Fit Center 7160 is at 6.447983 -0.269377 -2.829471 ESP Fit Center 7161 is at 6.227770 0.144803 -3.156790 ESP Fit Center 7162 is at 6.171131 0.556877 -3.156790 ESP Fit Center 7163 is at 6.005417 0.938390 -3.156790 ESP Fit Center 7164 is at 5.742917 1.261045 -3.156790 ESP Fit Center 7165 is at 5.403100 1.500915 -3.156790 ESP Fit Center 7166 is at 5.011168 1.640207 -3.156790 ESP Fit Center 7167 is at 3.187294 0.352777 -3.156790 ESP Fit Center 7168 is at 3.187294 -0.063172 -3.156790 ESP Fit Center 7169 is at 3.299516 -0.463695 -3.156790 ESP Fit Center 7170 is at 3.515636 -0.819090 -3.156790 ESP Fit Center 7171 is at 3.819626 -1.102997 -3.156790 ESP Fit Center 7172 is at 4.188940 -1.294360 -3.156790 ESP Fit Center 7173 is at 4.596189 -1.378987 -3.156790 ESP Fit Center 7174 is at 5.011168 -1.350602 -3.156790 ESP Fit Center 7175 is at 5.403100 -1.211309 -3.156790 ESP Fit Center 7176 is at 5.742917 -0.971440 -3.156790 ESP Fit Center 7177 is at 6.005417 -0.648784 -3.156790 ESP Fit Center 7178 is at 6.171131 -0.267272 -3.156790 ESP Fit Center 7179 is at 5.900451 0.144803 -3.425414 ESP Fit Center 7180 is at 5.828080 0.555238 -3.425414 ESP Fit Center 7181 is at 5.619696 0.916168 -3.425414 ESP Fit Center 7182 is at 5.300435 1.184061 -3.425414 ESP Fit Center 7183 is at 4.908802 1.326603 -3.425414 ESP Fit Center 7184 is at 4.492036 1.326603 -3.425414 ESP Fit Center 7185 is at 3.572758 0.555238 -3.425414 ESP Fit Center 7186 is at 3.500387 0.144803 -3.425414 ESP Fit Center 7187 is at 3.572758 -0.265632 -3.425414 ESP Fit Center 7188 is at 3.781141 -0.626563 -3.425414 ESP Fit Center 7189 is at 4.100403 -0.894455 -3.425414 ESP Fit Center 7190 is at 4.492036 -1.036998 -3.425414 ESP Fit Center 7191 is at 4.908802 -1.036998 -3.425414 ESP Fit Center 7192 is at 5.300435 -0.894455 -3.425414 ESP Fit Center 7193 is at 5.619696 -0.626563 -3.425414 ESP Fit Center 7194 is at 5.828080 -0.265632 -3.425414 ESP Fit Center 7195 is at 5.527015 0.144803 -3.625019 ESP Fit Center 7196 is at 5.416272 0.558101 -3.625019 ESP Fit Center 7197 is at 5.113717 0.860656 -3.625019 ESP Fit Center 7198 is at 4.700419 0.971399 -3.625019 ESP Fit Center 7199 is at 4.287121 0.860656 -3.625019 ESP Fit Center 7200 is at 3.984566 0.558101 -3.625019 ESP Fit Center 7201 is at 3.873823 0.144803 -3.625019 ESP Fit Center 7202 is at 3.984566 -0.268495 -3.625019 ESP Fit Center 7203 is at 4.287121 -0.571051 -3.625019 ESP Fit Center 7204 is at 4.700419 -0.681794 -3.625019 ESP Fit Center 7205 is at 5.113717 -0.571051 -3.625019 ESP Fit Center 7206 is at 5.416272 -0.268495 -3.625019 ESP Fit Center 7207 is at 5.121814 0.144803 -3.747936 ESP Fit Center 7208 is at 4.911116 0.509742 -3.747936 ESP Fit Center 7209 is at 4.489721 0.509742 -3.747936 ESP Fit Center 7210 is at 4.279024 0.144803 -3.747936 ESP Fit Center 7211 is at 4.489721 -0.220136 -3.747936 ESP Fit Center 7212 is at 4.911116 -0.220136 -3.747936 ESP Fit Center 7213 is at 4.700419 0.144803 -3.789439 ESP Fit Center 7214 is at 8.755407 -0.858317 2.002724 ESP Fit Center 7215 is at 8.698010 -0.440721 2.002724 ESP Fit Center 7216 is at 8.530075 -0.054096 2.002724 ESP Fit Center 7217 is at 8.530075 -1.662537 2.002724 ESP Fit Center 7218 is at 8.698010 -1.275913 2.002724 ESP Fit Center 7219 is at 9.061615 -0.858317 1.720839 ESP Fit Center 7220 is at 9.011640 -0.430749 1.720839 ESP Fit Center 7221 is at 8.864407 -0.026232 1.720839 ESP Fit Center 7222 is at 8.627856 0.333427 1.720839 ESP Fit Center 7223 is at 8.314737 0.628839 1.720839 ESP Fit Center 7224 is at 8.314737 -2.345473 1.720839 ESP Fit Center 7225 is at 8.627856 -2.050061 1.720839 ESP Fit Center 7226 is at 8.864407 -1.690401 1.720839 ESP Fit Center 7227 is at 9.011640 -1.285884 1.720839 ESP Fit Center 7228 is at 9.317250 -0.858317 1.392399 ESP Fit Center 7229 is at 9.274065 -0.433645 1.392399 ESP Fit Center 7230 is at 9.146279 -0.026360 1.392399 ESP Fit Center 7231 is at 8.939122 0.346865 1.392399 ESP Fit Center 7232 is at 8.661076 0.670749 1.392399 ESP Fit Center 7233 is at 8.323525 0.932034 1.392399 ESP Fit Center 7234 is at 8.323525 -2.648667 1.392399 ESP Fit Center 7235 is at 8.661076 -2.387383 1.392399 ESP Fit Center 7236 is at 8.939122 -2.063498 1.392399 ESP Fit Center 7237 is at 9.146279 -1.690273 1.392399 ESP Fit Center 7238 is at 9.274065 -1.282988 1.392399 ESP Fit Center 7239 is at 9.515340 -0.858317 1.026362 ESP Fit Center 7240 is at 9.476046 -0.434269 1.026362 ESP Fit Center 7241 is at 9.359502 -0.024662 1.026362 ESP Fit Center 7242 is at 9.169678 0.356556 1.026362 ESP Fit Center 7243 is at 8.913038 0.696404 1.026362 ESP Fit Center 7244 is at 8.598320 0.983307 1.026362 ESP Fit Center 7245 is at 8.236243 1.207495 1.026362 ESP Fit Center 7246 is at 8.236243 -2.924129 1.026362 ESP Fit Center 7247 is at 8.598320 -2.699940 1.026362 ESP Fit Center 7248 is at 8.913038 -2.413037 1.026362 ESP Fit Center 7249 is at 9.169678 -2.073190 1.026362 ESP Fit Center 7250 is at 9.359502 -1.691972 1.026362 ESP Fit Center 7251 is at 9.476046 -1.282364 1.026362 ESP Fit Center 7252 is at 9.650479 -0.858317 0.632713 ESP Fit Center 7253 is at 9.613366 -0.434114 0.632713 ESP Fit Center 7254 is at 9.503155 -0.022800 0.632713 ESP Fit Center 7255 is at 9.323194 0.363128 0.632713 ESP Fit Center 7256 is at 9.078952 0.711942 0.632713 ESP Fit Center 7257 is at 8.777849 1.013045 0.632713 ESP Fit Center 7258 is at 8.429035 1.257287 0.632713 ESP Fit Center 7259 is at 8.043108 1.437248 0.632713 ESP Fit Center 7260 is at 8.429035 -2.973920 0.632713 ESP Fit Center 7261 is at 8.777849 -2.729678 0.632713 ESP Fit Center 7262 is at 9.078952 -2.428575 0.632713 ESP Fit Center 7263 is at 9.323194 -2.079761 0.632713 ESP Fit Center 7264 is at 9.503155 -1.693834 0.632713 ESP Fit Center 7265 is at 9.613366 -1.282520 0.632713 ESP Fit Center 7266 is at 9.718984 -0.858317 0.222190 ESP Fit Center 7267 is at 9.682860 -0.433889 0.222190 ESP Fit Center 7268 is at 9.575526 -0.021672 0.222190 ESP Fit Center 7269 is at 9.400072 0.366477 0.222190 ESP Fit Center 7270 is at 9.161544 0.719391 0.222190 ESP Fit Center 7271 is at 8.866805 1.026916 0.222190 ESP Fit Center 7272 is at 8.524332 1.280208 0.222190 ESP Fit Center 7273 is at 8.143980 1.471977 0.222190 ESP Fit Center 7274 is at 8.143980 -3.188611 0.222190 ESP Fit Center 7275 is at 8.524332 -2.996841 0.222190 ESP Fit Center 7276 is at 8.866805 -2.743550 0.222190 ESP Fit Center 7277 is at 9.161544 -2.436024 0.222190 ESP Fit Center 7278 is at 9.400072 -2.083110 0.222190 ESP Fit Center 7279 is at 9.575526 -1.694962 0.222190 ESP Fit Center 7280 is at 9.682860 -1.282744 0.222190 ESP Fit Center 7281 is at 9.718984 -0.858317 -0.194010 ESP Fit Center 7282 is at 9.682860 -0.433889 -0.194010 ESP Fit Center 7283 is at 9.575526 -0.021672 -0.194010 ESP Fit Center 7284 is at 9.400072 0.366477 -0.194010 ESP Fit Center 7285 is at 9.161544 0.719391 -0.194010 ESP Fit Center 7286 is at 8.866805 1.026916 -0.194010 ESP Fit Center 7287 is at 8.524332 1.280208 -0.194010 ESP Fit Center 7288 is at 8.143980 1.471977 -0.194010 ESP Fit Center 7289 is at 8.143980 -3.188611 -0.194010 ESP Fit Center 7290 is at 8.524332 -2.996841 -0.194010 ESP Fit Center 7291 is at 8.866805 -2.743550 -0.194010 ESP Fit Center 7292 is at 9.161544 -2.436024 -0.194010 ESP Fit Center 7293 is at 9.400072 -2.083110 -0.194010 ESP Fit Center 7294 is at 9.575526 -1.694962 -0.194010 ESP Fit Center 7295 is at 9.682860 -1.282744 -0.194010 ESP Fit Center 7296 is at 9.650479 -0.858317 -0.604534 ESP Fit Center 7297 is at 9.613366 -0.434114 -0.604534 ESP Fit Center 7298 is at 9.503155 -0.022800 -0.604534 ESP Fit Center 7299 is at 9.323194 0.363128 -0.604534 ESP Fit Center 7300 is at 9.078952 0.711942 -0.604534 ESP Fit Center 7301 is at 8.777849 1.013045 -0.604534 ESP Fit Center 7302 is at 8.429035 1.257287 -0.604534 ESP Fit Center 7303 is at 8.043108 1.437248 -0.604534 ESP Fit Center 7304 is at 8.043108 -3.153881 -0.604534 ESP Fit Center 7305 is at 8.429035 -2.973920 -0.604534 ESP Fit Center 7306 is at 8.777849 -2.729678 -0.604534 ESP Fit Center 7307 is at 9.078952 -2.428575 -0.604534 ESP Fit Center 7308 is at 9.323194 -2.079761 -0.604534 ESP Fit Center 7309 is at 9.503155 -1.693834 -0.604534 ESP Fit Center 7310 is at 9.613366 -1.282520 -0.604534 ESP Fit Center 7311 is at 9.515340 -0.858317 -0.998183 ESP Fit Center 7312 is at 9.476046 -0.434269 -0.998183 ESP Fit Center 7313 is at 9.359502 -0.024662 -0.998183 ESP Fit Center 7314 is at 9.169678 0.356556 -0.998183 ESP Fit Center 7315 is at 8.913038 0.696404 -0.998183 ESP Fit Center 7316 is at 8.598320 0.983307 -0.998183 ESP Fit Center 7317 is at 8.236243 1.207495 -0.998183 ESP Fit Center 7318 is at 7.839136 1.361335 -0.998183 ESP Fit Center 7319 is at 7.839136 -3.077969 -0.998183 ESP Fit Center 7320 is at 8.236243 -2.924129 -0.998183 ESP Fit Center 7321 is at 8.598320 -2.699940 -0.998183 ESP Fit Center 7322 is at 8.913038 -2.413037 -0.998183 ESP Fit Center 7323 is at 9.169678 -2.073190 -0.998183 ESP Fit Center 7324 is at 9.359502 -1.691972 -0.998183 ESP Fit Center 7325 is at 9.476046 -1.282364 -0.998183 ESP Fit Center 7326 is at 9.317250 -0.858317 -1.364220 ESP Fit Center 7327 is at 9.274065 -0.433645 -1.364220 ESP Fit Center 7328 is at 9.146279 -0.026360 -1.364220 ESP Fit Center 7329 is at 8.939122 0.346865 -1.364220 ESP Fit Center 7330 is at 8.661076 0.670749 -1.364220 ESP Fit Center 7331 is at 8.323525 0.932034 -1.364220 ESP Fit Center 7332 is at 7.940287 1.120021 -1.364220 ESP Fit Center 7333 is at 7.940287 -2.836654 -1.364220 ESP Fit Center 7334 is at 8.323525 -2.648667 -1.364220 ESP Fit Center 7335 is at 8.661076 -2.387383 -1.364220 ESP Fit Center 7336 is at 8.939122 -2.063498 -1.364220 ESP Fit Center 7337 is at 9.146279 -1.690273 -1.364220 ESP Fit Center 7338 is at 9.274065 -1.282988 -1.364220 ESP Fit Center 7339 is at 9.061615 -0.858317 -1.692660 ESP Fit Center 7340 is at 9.011640 -0.430749 -1.692660 ESP Fit Center 7341 is at 8.864407 -0.026232 -1.692660 ESP Fit Center 7342 is at 8.627856 0.333427 -1.692660 ESP Fit Center 7343 is at 8.314737 0.628839 -1.692660 ESP Fit Center 7344 is at 7.941932 0.844078 -1.692660 ESP Fit Center 7345 is at 7.941932 -2.560712 -1.692660 ESP Fit Center 7346 is at 8.314737 -2.345473 -1.692660 ESP Fit Center 7347 is at 8.627856 -2.050061 -1.692660 ESP Fit Center 7348 is at 8.864407 -1.690401 -1.692660 ESP Fit Center 7349 is at 9.011640 -1.285884 -1.692660 ESP Fit Center 7350 is at 8.755407 -0.858317 -1.974544 ESP Fit Center 7351 is at 8.698010 -0.440721 -1.974544 ESP Fit Center 7352 is at 8.530075 -0.054096 -1.974544 ESP Fit Center 7353 is at 8.264057 0.272883 -1.974544 ESP Fit Center 7354 is at 7.919687 0.515966 -1.974544 ESP Fit Center 7355 is at 7.522503 0.657125 -1.974544 ESP Fit Center 7356 is at 7.522503 -2.373759 -1.974544 ESP Fit Center 7357 is at 7.919687 -2.232600 -1.974544 ESP Fit Center 7358 is at 8.264057 -1.989516 -1.974544 ESP Fit Center 7359 is at 8.530075 -1.662537 -1.974544 ESP Fit Center 7360 is at 8.698010 -1.275913 -1.974544 ESP Fit Center 7361 is at 8.406978 -0.858317 -2.202184 ESP Fit Center 7362 is at 8.334646 -0.448102 -2.202184 ESP Fit Center 7363 is at 8.126375 -0.087365 -2.202184 ESP Fit Center 7364 is at 7.807284 0.180383 -2.202184 ESP Fit Center 7365 is at 7.807284 -1.897017 -2.202184 ESP Fit Center 7366 is at 8.126375 -1.629268 -2.202184 ESP Fit Center 7367 is at 8.334646 -1.268531 -2.202184 ESP Fit Center 7368 is at 8.025833 -0.858317 -2.369370 ESP Fit Center 7369 is at 7.916210 -0.449195 -2.369370 ESP Fit Center 7370 is at 7.616712 -0.149698 -2.369370 ESP Fit Center 7371 is at 7.616712 -1.566936 -2.369370 ESP Fit Center 7372 is at 7.916210 -1.267438 -2.369370 ESP Fit Center 7373 is at 7.622369 -0.858317 -2.471541 ESP Fit Center 7374 is at 7.414980 -0.499108 -2.471541 ESP Fit Center 7375 is at 7.414980 -1.217525 -2.471541 ESP Fit Center 7376 is at 4.170327 -3.038154 2.211529 ESP Fit Center 7377 is at 4.489418 -3.305903 2.211529 ESP Fit Center 7378 is at 4.880840 -3.448369 2.211529 ESP Fit Center 7379 is at 5.297383 -3.448369 2.211529 ESP Fit Center 7380 is at 3.669437 -2.883854 1.983890 ESP Fit Center 7381 is at 3.888453 -3.244011 1.983890 ESP Fit Center 7382 is at 4.196516 -3.531722 1.983890 ESP Fit Center 7383 is at 4.570779 -3.725649 1.983890 ESP Fit Center 7384 is at 4.983485 -3.811411 1.983890 ESP Fit Center 7385 is at 5.404024 -3.782645 1.983890 ESP Fit Center 7386 is at 3.247623 -2.482442 1.702005 ESP Fit Center 7387 is at 3.346898 -2.901316 1.702005 ESP Fit Center 7388 is at 3.540097 -3.286006 1.702005 ESP Fit Center 7389 is at 3.816803 -3.615771 1.702005 ESP Fit Center 7390 is at 4.162099 -3.872835 1.702005 ESP Fit Center 7391 is at 4.557371 -4.043339 1.702005 ESP Fit Center 7392 is at 4.981309 -4.118090 1.702005 ESP Fit Center 7393 is at 2.990276 -2.480634 1.373565 ESP Fit Center 7394 is at 3.076202 -2.898757 1.373565 ESP Fit Center 7395 is at 3.244538 -3.291025 1.373565 ESP Fit Center 7396 is at 3.488390 -3.641377 1.373565 ESP Fit Center 7397 is at 3.797776 -3.935470 1.373565 ESP Fit Center 7398 is at 4.160030 -4.161265 1.373565 ESP Fit Center 7399 is at 4.560320 -4.309516 1.373565 ESP Fit Center 7400 is at 2.781363 -2.267203 1.007528 ESP Fit Center 7401 is at 2.820656 -2.691251 1.007528 ESP Fit Center 7402 is at 2.937200 -3.100858 1.007528 ESP Fit Center 7403 is at 3.127024 -3.482076 1.007528 ESP Fit Center 7404 is at 3.383664 -3.821923 1.007528 ESP Fit Center 7405 is at 3.698382 -4.108826 1.007528 ESP Fit Center 7406 is at 4.060459 -4.333015 1.007528 ESP Fit Center 7407 is at 4.457566 -4.486855 1.007528 ESP Fit Center 7408 is at 2.683336 -1.843000 0.613879 ESP Fit Center 7409 is at 2.646223 -2.267203 0.613879 ESP Fit Center 7410 is at 2.683336 -2.691406 0.613879 ESP Fit Center 7411 is at 2.793547 -3.102720 0.613879 ESP Fit Center 7412 is at 2.973508 -3.488647 0.613879 ESP Fit Center 7413 is at 3.217750 -3.837461 0.613879 ESP Fit Center 7414 is at 3.518853 -4.138564 0.613879 ESP Fit Center 7415 is at 3.867667 -4.382806 0.613879 ESP Fit Center 7416 is at 4.253594 -4.562767 0.613879 ESP Fit Center 7417 is at 2.586766 -2.054222 0.203355 ESP Fit Center 7418 is at 2.586766 -2.480184 0.203355 ESP Fit Center 7419 is at 2.658754 -2.900019 0.203355 ESP Fit Center 7420 is at 2.800659 -3.301649 0.203355 ESP Fit Center 7421 is at 3.008398 -3.673520 0.203355 ESP Fit Center 7422 is at 3.275996 -4.004933 0.203355 ESP Fit Center 7423 is at 3.595754 -4.286355 0.203355 ESP Fit Center 7424 is at 3.958473 -4.509690 0.203355 ESP Fit Center 7425 is at 4.353718 -4.668513 0.203355 ESP Fit Center 7426 is at 2.658754 -1.634387 -0.212844 ESP Fit Center 7427 is at 2.586766 -2.054222 -0.212844 ESP Fit Center 7428 is at 2.586766 -2.480184 -0.212844 ESP Fit Center 7429 is at 2.658754 -2.900019 -0.212844 ESP Fit Center 7430 is at 2.800659 -3.301649 -0.212844 ESP Fit Center 7431 is at 3.008398 -3.673520 -0.212844 ESP Fit Center 7432 is at 3.275996 -4.004933 -0.212844 ESP Fit Center 7433 is at 3.595754 -4.286355 -0.212844 ESP Fit Center 7434 is at 3.958473 -4.509690 -0.212844 ESP Fit Center 7435 is at 4.353718 -4.668513 -0.212844 ESP Fit Center 7436 is at 2.683336 -1.843000 -0.623368 ESP Fit Center 7437 is at 2.646223 -2.267203 -0.623368 ESP Fit Center 7438 is at 2.683336 -2.691406 -0.623368 ESP Fit Center 7439 is at 2.793547 -3.102720 -0.623368 ESP Fit Center 7440 is at 2.973508 -3.488647 -0.623368 ESP Fit Center 7441 is at 3.217750 -3.837461 -0.623368 ESP Fit Center 7442 is at 3.518853 -4.138564 -0.623368 ESP Fit Center 7443 is at 3.867667 -4.382806 -0.623368 ESP Fit Center 7444 is at 4.253594 -4.562767 -0.623368 ESP Fit Center 7445 is at 2.820656 -1.843155 -1.017017 ESP Fit Center 7446 is at 2.781363 -2.267203 -1.017017 ESP Fit Center 7447 is at 2.820656 -2.691251 -1.017017 ESP Fit Center 7448 is at 2.937200 -3.100858 -1.017017 ESP Fit Center 7449 is at 3.127024 -3.482076 -1.017017 ESP Fit Center 7450 is at 3.383664 -3.821923 -1.017017 ESP Fit Center 7451 is at 3.698382 -4.108826 -1.017017 ESP Fit Center 7452 is at 4.060459 -4.333015 -1.017017 ESP Fit Center 7453 is at 4.457566 -4.486855 -1.017017 ESP Fit Center 7454 is at 2.990276 -2.053772 -1.383054 ESP Fit Center 7455 is at 2.990276 -2.480634 -1.383054 ESP Fit Center 7456 is at 3.076202 -2.898757 -1.383054 ESP Fit Center 7457 is at 3.244538 -3.291025 -1.383054 ESP Fit Center 7458 is at 3.488390 -3.641377 -1.383054 ESP Fit Center 7459 is at 3.797776 -3.935470 -1.383054 ESP Fit Center 7460 is at 4.160030 -4.161265 -1.383054 ESP Fit Center 7461 is at 4.560320 -4.309516 -1.383054 ESP Fit Center 7462 is at 3.247623 -2.051964 -1.711494 ESP Fit Center 7463 is at 3.247623 -2.482442 -1.711494 ESP Fit Center 7464 is at 3.346898 -2.901316 -1.711494 ESP Fit Center 7465 is at 3.540097 -3.286006 -1.711494 ESP Fit Center 7466 is at 3.816803 -3.615771 -1.711494 ESP Fit Center 7467 is at 4.162099 -3.872835 -1.711494 ESP Fit Center 7468 is at 4.557371 -4.043339 -1.711494 ESP Fit Center 7469 is at 3.555712 -2.056442 -1.993379 ESP Fit Center 7470 is at 3.555712 -2.477964 -1.993379 ESP Fit Center 7471 is at 3.669437 -2.883854 -1.993379 ESP Fit Center 7472 is at 3.888453 -3.244011 -1.993379 ESP Fit Center 7473 is at 4.196516 -3.531722 -1.993379 ESP Fit Center 7474 is at 4.570779 -3.725649 -1.993379 ESP Fit Center 7475 is at 4.983485 -3.811411 -1.993379 ESP Fit Center 7476 is at 3.962056 -1.856988 -2.221018 ESP Fit Center 7477 is at 3.889724 -2.267203 -2.221018 ESP Fit Center 7478 is at 3.962056 -2.677417 -2.221018 ESP Fit Center 7479 is at 4.170327 -3.038154 -2.221018 ESP Fit Center 7480 is at 4.489418 -3.305903 -2.221018 ESP Fit Center 7481 is at 4.880840 -3.448369 -2.221018 ESP Fit Center 7482 is at 5.297383 -3.448369 -2.221018 ESP Fit Center 7483 is at 5.688805 -3.305903 -2.221018 ESP Fit Center 7484 is at 6.007895 -3.038154 -2.221018 ESP Fit Center 7485 is at 4.270869 -2.267203 -2.388204 ESP Fit Center 7486 is at 4.380492 -2.676324 -2.388204 ESP Fit Center 7487 is at 4.679990 -2.975822 -2.388204 ESP Fit Center 7488 is at 5.089111 -3.085445 -2.388204 ESP Fit Center 7489 is at 5.498233 -2.975822 -2.388204 ESP Fit Center 7490 is at 5.797730 -2.676324 -2.388204 ESP Fit Center 7491 is at 4.674333 -2.267203 -2.490375 ESP Fit Center 7492 is at 4.881722 -2.626411 -2.490375 ESP Fit Center 7493 is at 5.296501 -2.626411 -2.490375 ESP Fit Center 7494 is at 5.480397 -0.586959 4.373126 ESP Fit Center 7495 is at 5.273008 -0.227750 4.338757 ESP Fit Center 7496 is at 5.065619 -0.586959 4.338757 ESP Fit Center 7497 is at 5.273008 -0.946168 4.338757 ESP Fit Center 7498 is at 5.480397 0.231284 4.236586 ESP Fit Center 7499 is at 5.071276 0.121660 4.236586 ESP Fit Center 7500 is at 4.771778 -0.177838 4.236586 ESP Fit Center 7501 is at 4.662154 -0.586959 4.236586 ESP Fit Center 7502 is at 4.771778 -0.996080 4.236586 ESP Fit Center 7503 is at 5.071276 -1.295578 4.236586 ESP Fit Center 7504 is at 5.480397 -1.405202 4.236586 ESP Fit Center 7505 is at 5.272125 0.594207 4.069400 ESP Fit Center 7506 is at 4.880703 0.451741 4.069400 ESP Fit Center 7507 is at 4.561613 0.183992 4.069400 ESP Fit Center 7508 is at 4.353341 -0.176744 4.069400 ESP Fit Center 7509 is at 4.281010 -0.586959 4.069400 ESP Fit Center 7510 is at 4.353341 -0.997174 4.069400 ESP Fit Center 7511 is at 4.561613 -1.357910 4.069400 ESP Fit Center 7512 is at 4.880703 -1.625659 4.069400 ESP Fit Center 7513 is at 5.272125 -1.768125 4.069400 ESP Fit Center 7514 is at 5.688668 -1.768125 4.069400 ESP Fit Center 7515 is at 5.374770 0.957249 3.841760 ESP Fit Center 7516 is at 4.962065 0.871487 3.841760 ESP Fit Center 7517 is at 4.587802 0.677560 3.841760 ESP Fit Center 7518 is at 4.279739 0.389849 3.841760 ESP Fit Center 7519 is at 4.060723 0.029693 3.841760 ESP Fit Center 7520 is at 3.946997 -0.376198 3.841760 ESP Fit Center 7521 is at 3.946997 -0.797720 3.841760 ESP Fit Center 7522 is at 4.060723 -1.203611 3.841760 ESP Fit Center 7523 is at 4.279739 -1.563767 3.841760 ESP Fit Center 7524 is at 4.587802 -1.851478 3.841760 ESP Fit Center 7525 is at 4.962065 -2.045406 3.841760 ESP Fit Center 7526 is at 5.374770 -2.131167 3.841760 ESP Fit Center 7527 is at 5.795309 -2.102401 3.841760 ESP Fit Center 7528 is at 5.802345 1.238898 3.559876 ESP Fit Center 7529 is at 5.372595 1.263928 3.559876 ESP Fit Center 7530 is at 4.948657 1.189177 3.559876 ESP Fit Center 7531 is at 4.553385 1.018673 3.559876 ESP Fit Center 7532 is at 4.208088 0.761609 3.559876 ESP Fit Center 7533 is at 3.931382 0.431844 3.559876 ESP Fit Center 7534 is at 3.738184 0.047155 3.559876 ESP Fit Center 7535 is at 3.638909 -0.371720 3.559876 ESP Fit Center 7536 is at 3.638909 -0.802198 3.559876 ESP Fit Center 7537 is at 3.738184 -1.221073 3.559876 ESP Fit Center 7538 is at 3.931382 -1.605762 3.559876 ESP Fit Center 7539 is at 4.208088 -1.935527 3.559876 ESP Fit Center 7540 is at 4.553385 -2.192591 3.559876 ESP Fit Center 7541 is at 4.948657 -2.363095 3.559876 ESP Fit Center 7542 is at 5.372595 -2.437847 3.559876 ESP Fit Center 7543 is at 5.802345 -2.412817 3.559876 ESP Fit Center 7544 is at 5.799858 1.498373 3.231436 ESP Fit Center 7545 is at 5.373544 1.519993 3.231436 ESP Fit Center 7546 is at 4.951605 1.455354 3.231436 ESP Fit Center 7547 is at 4.551315 1.307103 3.231436 ESP Fit Center 7548 is at 3.879676 0.787215 3.231436 ESP Fit Center 7549 is at 3.635823 0.436863 3.231436 ESP Fit Center 7550 is at 3.467488 0.044595 3.231436 ESP Fit Center 7551 is at 3.381561 -0.373528 3.231436 ESP Fit Center 7552 is at 3.381561 -0.800390 3.231436 ESP Fit Center 7553 is at 3.467488 -1.218513 3.231436 ESP Fit Center 7554 is at 3.635823 -1.610781 3.231436 ESP Fit Center 7555 is at 3.879676 -1.961133 3.231436 ESP Fit Center 7556 is at 4.189062 -2.255227 3.231436 ESP Fit Center 7557 is at 4.551315 -2.481021 3.231436 ESP Fit Center 7558 is at 4.951605 -2.629272 3.231436 ESP Fit Center 7559 is at 5.373544 -2.693911 3.231436 ESP Fit Center 7560 is at 5.799858 -2.672291 3.231436 ESP Fit Center 7561 is at 6.213093 -2.565297 3.231436 ESP Fit Center 7562 is at 6.111942 1.632693 2.865399 ESP Fit Center 7563 is at 5.693329 1.710945 2.865399 ESP Fit Center 7564 is at 3.328485 0.246696 2.865399 ESP Fit Center 7565 is at 3.211942 -0.162911 2.865399 ESP Fit Center 7566 is at 3.172648 -0.586959 2.865399 ESP Fit Center 7567 is at 3.211942 -1.011007 2.865399 ESP Fit Center 7568 is at 3.328485 -1.420614 2.865399 ESP Fit Center 7569 is at 3.518309 -1.801832 2.865399 ESP Fit Center 7570 is at 3.774950 -2.141679 2.865399 ESP Fit Center 7571 is at 4.089668 -2.428582 2.865399 ESP Fit Center 7572 is at 4.451745 -2.652771 2.865399 ESP Fit Center 7573 is at 4.848852 -2.806611 2.865399 ESP Fit Center 7574 is at 5.267465 -2.884863 2.865399 ESP Fit Center 7575 is at 5.693329 -2.884863 2.865399 ESP Fit Center 7576 is at 6.315914 1.708605 2.471750 ESP Fit Center 7577 is at 5.904600 1.818817 2.471750 ESP Fit Center 7578 is at 3.074621 -0.162756 2.471750 ESP Fit Center 7579 is at 3.037508 -0.586959 2.471750 ESP Fit Center 7580 is at 3.074621 -1.011162 2.471750 ESP Fit Center 7581 is at 3.184832 -1.422476 2.471750 ESP Fit Center 7582 is at 3.364793 -1.808403 2.471750 ESP Fit Center 7583 is at 3.609036 -2.157218 2.471750 ESP Fit Center 7584 is at 3.910138 -2.458320 2.471750 ESP Fit Center 7585 is at 6.009495 1.868066 2.061226 ESP Fit Center 7586 is at 2.978051 -0.373978 2.061226 ESP Fit Center 7587 is at 2.978051 -0.799940 2.061226 ESP Fit Center 7588 is at 3.050039 -1.219775 2.061226 ESP Fit Center 7589 is at 6.289673 -0.511505 4.506856 ESP Fit Center 7590 is at 6.711068 -0.511505 4.465352 ESP Fit Center 7591 is at 6.500371 -0.146566 4.465352 ESP Fit Center 7592 is at 6.078976 -0.146566 4.465352 ESP Fit Center 7593 is at 5.868278 -0.511505 4.465352 ESP Fit Center 7594 is at 6.078976 -0.876444 4.465352 ESP Fit Center 7595 is at 6.500371 -0.876444 4.465352 ESP Fit Center 7596 is at 7.116270 -0.511505 4.342436 ESP Fit Center 7597 is at 7.005527 -0.098207 4.342436 ESP Fit Center 7598 is at 6.702971 0.204348 4.342436 ESP Fit Center 7599 is at 6.289673 0.315091 4.342436 ESP Fit Center 7600 is at 5.876375 0.204348 4.342436 ESP Fit Center 7601 is at 5.573820 -0.098207 4.342436 ESP Fit Center 7602 is at 5.876375 -1.227358 4.342436 ESP Fit Center 7603 is at 6.289673 -1.338101 4.342436 ESP Fit Center 7604 is at 6.702971 -1.227358 4.342436 ESP Fit Center 7605 is at 7.005527 -0.924803 4.342436 ESP Fit Center 7606 is at 7.489705 -0.511505 4.142830 ESP Fit Center 7607 is at 7.417334 -0.101070 4.142830 ESP Fit Center 7608 is at 7.208951 0.259860 4.142830 ESP Fit Center 7609 is at 6.889689 0.527753 4.142830 ESP Fit Center 7610 is at 6.498057 0.670295 4.142830 ESP Fit Center 7611 is at 6.081290 0.670295 4.142830 ESP Fit Center 7612 is at 5.689657 0.527753 4.142830 ESP Fit Center 7613 is at 6.081290 -1.693306 4.142830 ESP Fit Center 7614 is at 6.498057 -1.693306 4.142830 ESP Fit Center 7615 is at 6.889689 -1.550763 4.142830 ESP Fit Center 7616 is at 7.208951 -1.282871 4.142830 ESP Fit Center 7617 is at 7.417334 -0.921940 4.142830 ESP Fit Center 7618 is at 7.817024 -0.511505 3.874207 ESP Fit Center 7619 is at 7.760386 -0.099431 3.874207 ESP Fit Center 7620 is at 7.594671 0.282082 3.874207 ESP Fit Center 7621 is at 7.332171 0.604738 3.874207 ESP Fit Center 7622 is at 6.992354 0.844607 3.874207 ESP Fit Center 7623 is at 6.600422 0.983900 3.874207 ESP Fit Center 7624 is at 6.185443 1.012285 3.874207 ESP Fit Center 7625 is at 5.778195 0.927658 3.874207 ESP Fit Center 7626 is at 6.185443 -2.035295 3.874207 ESP Fit Center 7627 is at 6.600422 -2.006910 3.874207 ESP Fit Center 7628 is at 6.992354 -1.867617 3.874207 ESP Fit Center 7629 is at 7.332171 -1.627748 3.874207 ESP Fit Center 7630 is at 7.594671 -1.305092 3.874207 ESP Fit Center 7631 is at 7.760386 -0.923579 3.874207 ESP Fit Center 7632 is at 8.085648 -0.511505 3.546888 ESP Fit Center 7633 is at 8.037237 -0.097325 3.546888 ESP Fit Center 7634 is at 7.894615 0.294527 3.546888 ESP Fit Center 7635 is at 7.665469 0.642925 3.546888 ESP Fit Center 7636 is at 7.362155 0.929088 3.546888 ESP Fit Center 7637 is at 7.001022 1.137587 3.546888 ESP Fit Center 7638 is at 6.601541 1.257184 3.546888 ESP Fit Center 7639 is at 6.185247 1.281431 3.546888 ESP Fit Center 7640 is at 6.601541 -2.280195 3.546888 ESP Fit Center 7641 is at 7.001022 -2.160598 3.546888 ESP Fit Center 7642 is at 7.362155 -1.952098 3.546888 ESP Fit Center 7643 is at 7.665469 -1.665935 3.546888 ESP Fit Center 7644 is at 7.894615 -1.317537 3.546888 ESP Fit Center 7645 is at 8.037237 -0.925685 3.546888 ESP Fit Center 7646 is at 8.285253 -0.511505 3.173452 ESP Fit Center 7647 is at 8.241645 -0.096601 3.173452 ESP Fit Center 7648 is at 8.112726 0.300170 3.173452 ESP Fit Center 7649 is at 7.904131 0.661467 3.173452 ESP Fit Center 7650 is at 7.624977 0.971500 3.173452 ESP Fit Center 7651 is at 7.287463 1.216718 3.173452 ESP Fit Center 7652 is at 6.906341 1.386404 3.173452 ESP Fit Center 7653 is at 6.498268 1.473143 3.173452 ESP Fit Center 7654 is at 6.498268 -2.496153 3.173452 ESP Fit Center 7655 is at 6.906341 -2.409414 3.173452 ESP Fit Center 7656 is at 7.287463 -2.239728 3.173452 ESP Fit Center 7657 is at 7.624977 -1.994510 3.173452 ESP Fit Center 7658 is at 7.904131 -1.684478 3.173452 ESP Fit Center 7659 is at 8.112726 -1.323181 3.173452 ESP Fit Center 7660 is at 8.241645 -0.926410 3.173452 ESP Fit Center 7661 is at 8.408170 -0.511505 2.768251 ESP Fit Center 7662 is at 8.367463 -0.098207 2.768251 ESP Fit Center 7663 is at 8.246909 0.299208 2.768251 ESP Fit Center 7664 is at 8.051139 0.665468 2.768251 ESP Fit Center 7665 is at 7.787676 0.986498 2.768251 ESP Fit Center 7666 is at 7.466647 1.249960 2.768251 ESP Fit Center 7667 is at 7.100387 1.445730 2.768251 ESP Fit Center 7668 is at 6.702971 1.566285 2.768251 ESP Fit Center 7669 is at 7.466647 -2.272970 2.768251 ESP Fit Center 7670 is at 7.787676 -2.009508 2.768251 ESP Fit Center 7671 is at 8.051139 -1.688479 2.768251 ESP Fit Center 7672 is at 8.246909 -1.322219 2.768251 ESP Fit Center 7673 is at 8.367463 -0.924803 2.768251 ESP Fit Center 7674 is at 8.449673 -0.511505 2.346856 ESP Fit Center 7675 is at 8.410639 -0.102722 2.346856 ESP Fit Center 7676 is at 8.294948 0.291286 2.346856 ESP Fit Center 7677 is at 8.106781 0.656279 2.346856 ESP Fit Center 7678 is at 7.852939 0.979066 2.346856 ESP Fit Center 7679 is at 7.542596 1.247979 2.346856 ESP Fit Center 7680 is at 7.186970 1.453300 2.346856 ESP Fit Center 7681 is at 6.798913 1.587608 2.346856 ESP Fit Center 7682 is at 8.294948 -1.314296 2.346856 ESP Fit Center 7683 is at 8.410639 -0.920288 2.346856 ESP Fit Center 7684 is at 5.722757 -3.802463 1.954799 ESP Fit Center 7685 is at 6.136055 -3.691720 1.954799 ESP Fit Center 7686 is at 5.514374 -4.157667 1.755193 ESP Fit Center 7687 is at 5.931140 -4.157667 1.755193 ESP Fit Center 7688 is at 6.322773 -4.015125 1.755193 ESP Fit Center 7689 is at 6.642035 -3.747232 1.755193 ESP Fit Center 7690 is at 5.211279 -4.415030 1.486570 ESP Fit Center 7691 is at 5.618527 -4.499657 1.486570 ESP Fit Center 7692 is at 6.033506 -4.471271 1.486570 ESP Fit Center 7693 is at 6.425438 -4.331979 1.486570 ESP Fit Center 7694 is at 6.765255 -4.092110 1.486570 ESP Fit Center 7695 is at 7.027755 -3.769454 1.486570 ESP Fit Center 7696 is at 4.824770 -4.531226 1.159251 ESP Fit Center 7697 is at 5.207666 -4.696391 1.159251 ESP Fit Center 7698 is at 5.618331 -4.768803 1.159251 ESP Fit Center 7699 is at 6.034625 -4.744556 1.159251 ESP Fit Center 7700 is at 6.434106 -4.624959 1.159251 ESP Fit Center 7701 is at 6.795239 -4.416459 1.159251 ESP Fit Center 7702 is at 7.098553 -4.130297 1.159251 ESP Fit Center 7703 is at 7.327698 -3.781899 1.159251 ESP Fit Center 7704 is at 4.724967 -4.704090 0.785815 ESP Fit Center 7705 is at 5.106089 -4.873776 0.785815 ESP Fit Center 7706 is at 5.514162 -4.960515 0.785815 ESP Fit Center 7707 is at 5.931352 -4.960515 0.785815 ESP Fit Center 7708 is at 6.339425 -4.873776 0.785815 ESP Fit Center 7709 is at 6.720547 -4.704090 0.785815 ESP Fit Center 7710 is at 7.058061 -4.458872 0.785815 ESP Fit Center 7711 is at 7.337215 -4.148839 0.785815 ESP Fit Center 7712 is at 7.545810 -3.787542 0.785815 ESP Fit Center 7713 is at 4.545784 -4.737332 0.380614 ESP Fit Center 7714 is at 4.912044 -4.933102 0.380614 ESP Fit Center 7715 is at 5.309459 -5.053657 0.380614 ESP Fit Center 7716 is at 5.722757 -5.094363 0.380614 ESP Fit Center 7717 is at 6.136055 -5.053657 0.380614 ESP Fit Center 7718 is at 6.533471 -4.933102 0.380614 ESP Fit Center 7719 is at 6.899731 -4.737332 0.380614 ESP Fit Center 7720 is at 7.220760 -4.473870 0.380614 ESP Fit Center 7721 is at 7.484222 -4.152840 0.380614 ESP Fit Center 7722 is at 7.679992 -3.786580 0.380614 ESP Fit Center 7723 is at 4.642757 -4.846482 -0.040781 ESP Fit Center 7724 is at 5.016290 -5.017069 -0.040781 ESP Fit Center 7725 is at 5.415357 -5.113881 -0.040781 ESP Fit Center 7726 is at 5.825534 -5.133420 -0.040781 ESP Fit Center 7727 is at 6.231996 -5.074980 -0.040781 ESP Fit Center 7728 is at 6.620054 -4.940672 -0.040781 ESP Fit Center 7729 is at 6.975680 -4.735351 -0.040781 ESP Fit Center 7730 is at 7.286023 -4.466437 -0.040781 ESP Fit Center 7731 is at 7.539865 -4.143651 -0.040781 ESP Fit Center 7732 is at 7.728032 -3.778658 -0.040781 ESP Fit Center 7733 is at 7.843723 -3.384649 -0.040781 ESP Fit Center 7734 is at 4.545784 -4.737332 -0.462176 ESP Fit Center 7735 is at 4.912044 -4.933102 -0.462176 ESP Fit Center 7736 is at 5.309459 -5.053657 -0.462176 ESP Fit Center 7737 is at 5.722757 -5.094363 -0.462176 ESP Fit Center 7738 is at 6.136055 -5.053657 -0.462176 ESP Fit Center 7739 is at 6.533471 -4.933102 -0.462176 ESP Fit Center 7740 is at 6.899731 -4.737332 -0.462176 ESP Fit Center 7741 is at 7.220760 -4.473870 -0.462176 ESP Fit Center 7742 is at 7.484222 -4.152840 -0.462176 ESP Fit Center 7743 is at 7.679992 -3.786580 -0.462176 ESP Fit Center 7744 is at 7.800547 -3.389165 -0.462176 ESP Fit Center 7745 is at 4.724967 -4.704090 -0.867377 ESP Fit Center 7746 is at 5.106089 -4.873776 -0.867377 ESP Fit Center 7747 is at 5.514162 -4.960515 -0.867377 ESP Fit Center 7748 is at 5.931352 -4.960515 -0.867377 ESP Fit Center 7749 is at 6.339425 -4.873776 -0.867377 ESP Fit Center 7750 is at 6.720547 -4.704090 -0.867377 ESP Fit Center 7751 is at 7.058061 -4.458872 -0.867377 ESP Fit Center 7752 is at 7.337215 -4.148839 -0.867377 ESP Fit Center 7753 is at 7.545810 -3.787542 -0.867377 ESP Fit Center 7754 is at 7.674729 -3.390771 -0.867377 ESP Fit Center 7755 is at 4.824770 -4.531226 -1.240813 ESP Fit Center 7756 is at 5.207666 -4.696391 -1.240813 ESP Fit Center 7757 is at 5.618331 -4.768803 -1.240813 ESP Fit Center 7758 is at 6.034625 -4.744556 -1.240813 ESP Fit Center 7759 is at 6.434106 -4.624959 -1.240813 ESP Fit Center 7760 is at 6.795239 -4.416459 -1.240813 ESP Fit Center 7761 is at 7.098553 -4.130297 -1.240813 ESP Fit Center 7762 is at 7.327698 -3.781899 -1.240813 ESP Fit Center 7763 is at 7.470321 -3.390047 -1.240813 ESP Fit Center 7764 is at 5.211279 -4.415030 -1.568132 ESP Fit Center 7765 is at 5.618527 -4.499657 -1.568132 ESP Fit Center 7766 is at 6.033506 -4.471271 -1.568132 ESP Fit Center 7767 is at 6.425438 -4.331979 -1.568132 ESP Fit Center 7768 is at 6.765255 -4.092110 -1.568132 ESP Fit Center 7769 is at 7.027755 -3.769454 -1.568132 ESP Fit Center 7770 is at 7.193469 -3.387941 -1.568132 ESP Fit Center 7771 is at 5.122741 -4.015125 -1.836755 ESP Fit Center 7772 is at 5.514374 -4.157667 -1.836755 ESP Fit Center 7773 is at 5.931140 -4.157667 -1.836755 ESP Fit Center 7774 is at 6.322773 -4.015125 -1.836755 ESP Fit Center 7775 is at 6.642035 -3.747232 -1.836755 ESP Fit Center 7776 is at 6.850418 -3.386302 -1.836755 ESP Fit Center 7777 is at 6.549353 -2.975867 -2.036361 ESP Fit Center 7778 is at 5.722757 -3.802463 -2.036361 ESP Fit Center 7779 is at 6.136055 -3.691720 -2.036361 ESP Fit Center 7780 is at 6.438610 -3.389165 -2.036361 ESP Fit Center 7781 is at 5.933455 -3.340806 -2.159277 ESP Fit Center 7782 is at -8.623184 -1.473606 -1.230302 ESP Fit Center 7783 is at -6.401206 1.780567 -1.580148 ESP Fit Center 7784 is at -6.401923 1.519700 -1.897766 ESP Fit Center 7785 is at -6.806996 1.421430 -1.897766 ESP Fit Center 7786 is at -8.048674 -1.814105 3.137697 ESP Fit Center 7787 is at -8.048674 -2.223500 3.137697 ESP Fit Center 7788 is at -7.960666 -2.623324 3.137697 ESP Fit Center 7789 is at -7.788765 -2.994882 3.137697 ESP Fit Center 7790 is at -7.541009 -3.320799 3.137697 ESP Fit Center 7791 is at -7.228983 -3.585836 3.137697 ESP Fit Center 7792 is at -8.270204 -1.401102 2.858223 ESP Fit Center 7793 is at -8.349088 -1.810391 2.858223 ESP Fit Center 7794 is at -8.349088 -2.227214 2.858223 ESP Fit Center 7795 is at -8.270204 -2.636503 2.858223 ESP Fit Center 7796 is at -8.115287 -3.023468 2.858223 ESP Fit Center 7797 is at -7.889936 -3.374121 2.858223 ESP Fit Center 7798 is at -7.602296 -3.675789 2.858223 ESP Fit Center 7799 is at -7.262762 -3.917570 2.858223 ESP Fit Center 7800 is at -6.883607 -4.090724 2.858223 ESP Fit Center 7801 is at -6.478535 -4.188994 2.858223 ESP Fit Center 7802 is at -6.062185 -4.208827 2.858223 ESP Fit Center 7803 is at -5.649605 -4.149507 2.858223 ESP Fit Center 7804 is at -5.255708 -4.013178 2.858223 ESP Fit Center 7805 is at -8.608588 -1.810951 2.540604 ESP Fit Center 7806 is at -8.608588 -2.226654 2.540604 ESP Fit Center 7807 is at -7.935957 -3.714682 2.540604 ESP Fit Center 7808 is at -7.623900 -3.989327 2.540604 ESP Fit Center 7809 is at -7.269917 -4.207283 2.540604 ESP Fit Center 7810 is at -6.884190 -4.362281 2.540604 ESP Fit Center 7811 is at -6.477817 -4.449861 2.540604 ESP Fit Center 7812 is at -6.062489 -4.467504 2.540604 ESP Fit Center 7813 is at -5.650152 -4.414702 2.540604 ESP Fit Center 7814 is at -5.252671 -4.292975 2.540604 ESP Fit Center 7815 is at -4.881478 -4.105823 2.540604 ESP Fit Center 7816 is at -4.547254 -3.858632 2.540604 ESP Fit Center 7817 is at -4.259613 -3.558513 2.540604 ESP Fit Center 7818 is at -4.026830 -3.214099 2.540604 ESP Fit Center 7819 is at -3.855601 -2.835298 2.540604 ESP Fit Center 7820 is at -3.750853 -2.433008 2.540604 ESP Fit Center 7821 is at -3.502853 -2.018802 2.190759 ESP Fit Center 7822 is at -7.375783 -4.392137 2.190759 ESP Fit Center 7823 is at -6.989623 -4.552089 2.190759 ESP Fit Center 7824 is at -6.583196 -4.649664 2.190759 ESP Fit Center 7825 is at -6.166508 -4.682458 2.190759 ESP Fit Center 7826 is at -5.749821 -4.649664 2.190759 ESP Fit Center 7827 is at -5.343393 -4.552089 2.190759 ESP Fit Center 7828 is at -4.957234 -4.392137 2.190759 ESP Fit Center 7829 is at -4.600851 -4.173745 2.190759 ESP Fit Center 7830 is at -4.283019 -3.902291 2.190759 ESP Fit Center 7831 is at -4.011566 -3.584460 2.190759 ESP Fit Center 7832 is at -3.793174 -3.228077 2.190759 ESP Fit Center 7833 is at -3.633221 -2.841917 2.190759 ESP Fit Center 7834 is at -3.535647 -2.435490 2.190759 ESP Fit Center 7835 is at -7.079221 -4.694182 1.815202 ESP Fit Center 7836 is at -6.679956 -4.798564 1.815202 ESP Fit Center 7837 is at -6.269748 -4.843699 1.815202 ESP Fit Center 7838 is at -5.857340 -4.828627 1.815202 ESP Fit Center 7839 is at -5.451521 -4.753669 1.815202 ESP Fit Center 7840 is at -5.060940 -4.620421 1.815202 ESP Fit Center 7841 is at -3.459579 -2.833196 1.815202 ESP Fit Center 7842 is at -3.369849 -2.430385 1.815202 ESP Fit Center 7843 is at -7.266822 -4.742175 1.420932 ESP Fit Center 7844 is at -6.877094 -4.868806 1.420932 ESP Fit Center 7845 is at -6.473535 -4.939964 1.420932 ESP Fit Center 7846 is at -6.064000 -4.954265 1.420932 ESP Fit Center 7847 is at -5.656460 -4.911431 1.420932 ESP Fit Center 7848 is at -6.890582 -4.922904 1.015291 ESP Fit Center 7849 is at -6.479363 -4.995413 1.015291 ESP Fit Center 7850 is at -6.062054 -5.009985 1.015291 ESP Fit Center 7851 is at -6.890582 -4.922904 0.605836 ESP Fit Center 7852 is at -6.479363 -4.995413 0.605836 ESP Fit Center 7853 is at -6.062054 -5.009985 0.605836 ESP Fit Center 7854 is at -6.877094 -4.868806 0.200195 ESP Fit Center 7855 is at -6.473535 -4.939964 0.200195 ESP Fit Center 7856 is at -6.679956 -4.798564 -0.194075 ESP Fit Center 7857 is at -6.989623 -4.552089 -0.569632 ESP Fit Center 7858 is at -6.583196 -4.649664 -0.569632 ESP Fit Center 7859 is at -6.884190 -4.362281 -0.919477 ESP Fit Center 7860 is at -6.477817 -4.449861 -0.919477 ESP Fit Center 7861 is at -6.883607 -4.090724 -1.237096 ESP Fit Center 7862 is at -6.478535 -4.188994 -1.237096 ESP Fit Center 7863 is at -7.228983 -3.585836 -1.516570 ESP Fit Center 7864 is at -6.867277 -3.777600 -1.516570 ESP Fit Center 7865 is at -6.472804 -3.887125 -1.516570 ESP Fit Center 7866 is at -7.596213 -2.639811 -1.752695 ESP Fit Center 7867 is at -7.375650 -3.002512 -1.752695 ESP Fit Center 7868 is at -7.065410 -3.292256 -1.752695 ESP Fit Center 7869 is at -6.688502 -3.487553 -1.752695 ESP Fit Center 7870 is at -6.272881 -3.573920 -1.752695 ESP Fit Center 7871 is at -7.082087 -2.787064 -1.941070 ESP Fit Center 7872 is at -6.764110 -3.053879 -1.941070 ESP Fit Center 7873 is at -6.374053 -3.195848 -1.941070 ESP Fit Center 7874 is at -5.958963 -3.195848 -1.941070 ESP Fit Center 7875 is at -7.009904 0.246654 3.494006 ESP Fit Center 7876 is at -7.218563 0.608063 3.462733 ESP Fit Center 7877 is at -7.427222 0.246654 3.462733 ESP Fit Center 7878 is at -7.218563 -0.114754 3.462733 ESP Fit Center 7879 is at -6.801245 -0.114754 3.462733 ESP Fit Center 7880 is at -7.422561 0.961398 3.369610 ESP Fit Center 7881 is at -7.724647 0.659312 3.369610 ESP Fit Center 7882 is at -7.835218 0.246654 3.369610 ESP Fit Center 7883 is at -7.724647 -0.166003 3.369610 ESP Fit Center 7884 is at -7.422561 -0.468089 3.369610 ESP Fit Center 7885 is at -7.220865 1.443072 3.216719 ESP Fit Center 7886 is at -7.617341 1.298766 3.216719 ESP Fit Center 7887 is at -7.940552 1.027561 3.216719 ESP Fit Center 7888 is at -8.151513 0.662166 3.216719 ESP Fit Center 7889 is at -8.224778 0.246654 3.216719 ESP Fit Center 7890 is at -8.151513 -0.168857 3.216719 ESP Fit Center 7891 is at -7.940552 -0.534252 3.216719 ESP Fit Center 7892 is at -7.418138 1.770205 3.007475 ESP Fit Center 7893 is at -7.798552 1.612633 3.007475 ESP Fit Center 7894 is at -8.125221 1.361971 3.007475 ESP Fit Center 7895 is at -8.375883 1.035302 3.007475 ESP Fit Center 7896 is at -8.533455 0.654889 3.007475 ESP Fit Center 7897 is at -8.587200 0.246654 3.007475 ESP Fit Center 7898 is at -8.533455 -0.161580 3.007475 ESP Fit Center 7899 is at -8.375883 -0.541994 3.007475 ESP Fit Center 7900 is at -8.125221 -0.868663 3.007475 ESP Fit Center 7901 is at -7.318015 2.126049 2.746552 ESP Fit Center 7902 is at -7.714826 2.015875 2.746552 ESP Fit Center 7903 is at -8.078676 1.822974 2.746552 ESP Fit Center 7904 is at -8.392551 1.556367 2.746552 ESP Fit Center 7905 is at -8.641774 1.228518 2.746552 ESP Fit Center 7906 is at -8.814694 0.854759 2.746552 ESP Fit Center 7907 is at -7.321449 2.413500 2.439778 ESP Fit Center 7908 is at -7.725898 2.315382 2.439778 ESP Fit Center 7909 is at -8.104468 2.142495 2.439778 ESP Fit Center 7910 is at -8.443478 1.901087 2.439778 ESP Fit Center 7911 is at -8.730675 1.599884 2.439778 ESP Fit Center 7912 is at -8.955679 1.249771 2.439778 ESP Fit Center 7913 is at -7.317906 2.651885 2.094006 ESP Fit Center 7914 is at -7.719961 2.565235 2.094006 ESP Fit Center 7915 is at -8.101590 2.411884 2.094006 ESP Fit Center 7916 is at -8.451813 2.196244 2.094006 ESP Fit Center 7917 is at -8.760554 1.924517 2.094006 ESP Fit Center 7918 is at -9.018933 1.604521 2.094006 ESP Fit Center 7919 is at -7.009904 2.853101 1.716961 ESP Fit Center 7920 is at -7.417642 2.821011 1.716961 ESP Fit Center 7921 is at -7.815340 2.725532 1.716961 ESP Fit Center 7922 is at -8.193206 2.569015 1.716961 ESP Fit Center 7923 is at -8.541935 2.355314 1.716961 ESP Fit Center 7924 is at -8.852940 2.089690 1.716961 ESP Fit Center 7925 is at -9.118563 1.778685 1.716961 ESP Fit Center 7926 is at -6.905345 2.974449 1.317065 ESP Fit Center 7927 is at -7.322967 2.958441 1.317065 ESP Fit Center 7928 is at -7.733250 2.878872 1.317065 ESP Fit Center 7929 is at -8.126579 2.737605 1.317065 ESP Fit Center 7930 is at -8.493734 2.537952 1.317065 ESP Fit Center 7931 is at -8.826109 2.284594 1.317065 ESP Fit Center 7932 is at -9.115914 1.983468 1.317065 ESP Fit Center 7933 is at -9.356356 1.641632 1.317065 ESP Fit Center 7934 is at -6.801245 3.031017 0.903251 ESP Fit Center 7935 is at -7.218563 3.031017 0.903251 ESP Fit Center 7936 is at -7.631220 2.968819 0.903251 ESP Fit Center 7937 is at -8.029998 2.845813 0.903251 ESP Fit Center 7938 is at -8.405989 2.664745 0.903251 ESP Fit Center 7939 is at -8.750794 2.429661 0.903251 ESP Fit Center 7940 is at -9.056710 2.145813 0.903251 ESP Fit Center 7941 is at -9.316904 1.819540 0.903251 ESP Fit Center 7942 is at -6.388588 2.968819 0.484762 ESP Fit Center 7943 is at -6.801245 3.031017 0.484762 ESP Fit Center 7944 is at -7.218563 3.031017 0.484762 ESP Fit Center 7945 is at -7.631220 2.968819 0.484762 ESP Fit Center 7946 is at -8.029998 2.845813 0.484762 ESP Fit Center 7947 is at -8.405989 2.664745 0.484762 ESP Fit Center 7948 is at -8.750794 2.429661 0.484762 ESP Fit Center 7949 is at -9.056710 2.145813 0.484762 ESP Fit Center 7950 is at -9.316904 1.819540 0.484762 ESP Fit Center 7951 is at -6.490175 2.926520 0.070948 ESP Fit Center 7952 is at -6.905345 2.974449 0.070948 ESP Fit Center 7953 is at -7.322967 2.958441 0.070948 ESP Fit Center 7954 is at -7.733250 2.878872 0.070948 ESP Fit Center 7955 is at -8.126579 2.737605 0.070948 ESP Fit Center 7956 is at -8.493734 2.537952 0.070948 ESP Fit Center 7957 is at -8.826109 2.284594 0.070948 ESP Fit Center 7958 is at -9.115914 1.983468 0.070948 ESP Fit Center 7959 is at -6.204468 2.725532 -0.328949 ESP Fit Center 7960 is at -6.602166 2.821011 -0.328949 ESP Fit Center 7961 is at -7.009904 2.853101 -0.328949 ESP Fit Center 7962 is at -7.417642 2.821011 -0.328949 ESP Fit Center 7963 is at -7.815340 2.725532 -0.328949 ESP Fit Center 7964 is at -8.193206 2.569015 -0.328949 ESP Fit Center 7965 is at -8.541935 2.355314 -0.328949 ESP Fit Center 7966 is at -8.852940 2.089690 -0.328949 ESP Fit Center 7967 is at -9.118563 1.778685 -0.328949 ESP Fit Center 7968 is at -6.105775 2.496666 -0.705994 ESP Fit Center 7969 is at -6.499034 2.617100 -0.705994 ESP Fit Center 7970 is at -6.906990 2.669341 -0.705994 ESP Fit Center 7971 is at -7.317906 2.651885 -0.705994 ESP Fit Center 7972 is at -7.719961 2.565235 -0.705994 ESP Fit Center 7973 is at -8.101590 2.411884 -0.705994 ESP Fit Center 7974 is at -8.451813 2.196244 -0.705994 ESP Fit Center 7975 is at -8.760554 1.924517 -0.705994 ESP Fit Center 7976 is at -9.018933 1.604521 -0.705994 ESP Fit Center 7977 is at -6.493797 2.374074 -1.051765 ESP Fit Center 7978 is at -6.905741 2.433303 -1.051765 ESP Fit Center 7979 is at -7.321449 2.413500 -1.051765 ESP Fit Center 7980 is at -7.725898 2.315382 -1.051765 ESP Fit Center 7981 is at -8.104468 2.142495 -1.051765 ESP Fit Center 7982 is at -8.443478 1.901087 -1.051765 ESP Fit Center 7983 is at -8.730675 1.599884 -1.051765 ESP Fit Center 7984 is at -8.955679 1.249771 -1.051765 ESP Fit Center 7985 is at -6.500401 2.081720 -1.358539 ESP Fit Center 7986 is at -6.906797 2.148345 -1.358539 ESP Fit Center 7987 is at -7.318015 2.126049 -1.358539 ESP Fit Center 7988 is at -7.714826 2.015875 -1.358539 ESP Fit Center 7989 is at -8.078676 1.822974 -1.358539 ESP Fit Center 7990 is at -8.392551 1.556367 -1.358539 ESP Fit Center 7991 is at -8.641774 1.228518 -1.358539 ESP Fit Center 7992 is at -8.814694 0.854759 -1.358539 ESP Fit Center 7993 is at -6.601670 1.770205 -1.619462 ESP Fit Center 7994 is at -7.009904 1.823950 -1.619462 ESP Fit Center 7995 is at -7.418138 1.770205 -1.619462 ESP Fit Center 7996 is at -7.798552 1.612633 -1.619462 ESP Fit Center 7997 is at -8.125221 1.361971 -1.619462 ESP Fit Center 7998 is at -8.375883 1.035302 -1.619462 ESP Fit Center 7999 is at -8.533455 0.654889 -1.619462 ESP Fit Center 8000 is at -8.587200 0.246654 -1.619462 ESP Fit Center 8001 is at -7.220865 1.443072 -1.828707 ESP Fit Center 8002 is at -7.617341 1.298766 -1.828707 ESP Fit Center 8003 is at -7.940552 1.027561 -1.828707 ESP Fit Center 8004 is at -8.151513 0.662166 -1.828707 ESP Fit Center 8005 is at -8.224778 0.246654 -1.828707 ESP Fit Center 8006 is at -0.606780 0.002091 2.714998 ESP Fit Center 8007 is at -0.191690 0.002091 2.714998 ESP Fit Center 8008 is at 0.198367 0.144060 2.714998 ESP Fit Center 8009 is at 0.516344 0.410875 2.714998 ESP Fit Center 8010 is at 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ESP Fit Center 8029 is at -0.706261 4.100298 0.573732 ESP Fit Center 8030 is at -1.109821 4.029140 0.573732 ESP Fit Center 8031 is at -1.499549 3.902509 0.573732 ESP Fit Center 8032 is at -1.123309 4.083238 0.168091 ESP Fit Center 8033 is at -1.520435 3.954204 0.168091 ESP Fit Center 8034 is at -1.895738 3.771156 0.168091 ESP Fit Center 8035 is at -1.123309 4.083238 -0.241363 ESP Fit Center 8036 is at -1.520435 3.954204 -0.241363 ESP Fit Center 8037 is at -1.895738 3.771156 -0.241363 ESP Fit Center 8038 is at -1.109821 4.029140 -0.647004 ESP Fit Center 8039 is at -1.499549 3.902509 -0.647004 ESP Fit Center 8040 is at -1.867861 3.722872 -0.647004 ESP Fit Center 8041 is at -2.207588 3.493723 -0.647004 ESP Fit Center 8042 is at -1.311948 3.854516 -1.041275 ESP Fit Center 8043 is at -1.691760 3.693114 -1.041275 ESP Fit Center 8044 is at -2.044024 3.478130 -1.041275 ESP Fit Center 8045 is at -1.222350 3.712424 -1.416831 ESP Fit Center 8046 is at -1.608509 3.552471 -1.416831 ESP Fit Center 8047 is at -1.964893 3.334079 -1.416831 ESP Fit Center 8048 is at -1.116917 3.522615 -1.766677 ESP Fit Center 8049 is at -1.502644 3.367617 -1.766677 ESP Fit Center 8050 is at -1.856627 3.149661 -1.766677 ESP Fit Center 8051 is at -0.711261 3.349328 -2.084295 ESP Fit Center 8052 is at -1.116334 3.251058 -2.084295 ESP Fit Center 8053 is at -1.495489 3.077904 -2.084295 ESP Fit Center 8054 is at -0.705531 3.047459 -2.363770 ESP Fit Center 8055 is at -1.100004 2.937935 -2.363770 ESP Fit Center 8056 is at -0.505608 2.734255 -2.599894 ESP Fit Center 8057 is at -0.921229 2.647887 -2.599894 ESP Fit Center 8058 is at -0.606780 2.356182 -2.788270 ESP Fit Center 8059 is at -0.932281 -1.362209 1.830846 ESP Fit Center 8060 is at -0.551962 -1.210676 1.830846 ESP Fit Center 8061 is at -0.921880 -1.668659 1.551372 ESP Fit Center 8062 is at -0.527982 -1.532330 1.551372 ESP Fit Center 8063 is at -1.334764 -1.986656 1.233753 ESP Fit Center 8064 is at -0.922427 -1.933855 1.233753 ESP Fit Center 8065 is at 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2.360813 -2.543947 ESP Fit Center 8084 is at -2.874570 2.119032 -2.543947 ESP Fit Center 8085 is at -2.588661 -1.681299 2.179844 ESP Fit Center 8086 is at -2.176081 -1.621979 2.179844 ESP Fit Center 8087 is at -1.782184 -1.485650 2.179844 ESP Fit Center 8088 is at -1.421205 -1.277239 2.179844 ESP Fit Center 8089 is at -1.106192 -1.004278 2.179844 ESP Fit Center 8090 is at -2.588965 -1.939976 1.862225 ESP Fit Center 8091 is at -2.176629 -1.887174 1.862225 ESP Fit Center 8092 is at -1.779147 -1.765447 1.862225 ESP Fit Center 8093 is at -1.407955 -1.578296 1.862225 ESP Fit Center 8094 is at -2.276297 -2.122136 1.512380 ESP Fit Center 8095 is at -1.869870 -2.024562 1.512380 ESP Fit Center 8096 is at -1.483710 -1.864609 1.512380 ESP Fit Center 8097 is at -1.977997 -2.226141 1.136823 ESP Fit Center 8098 is at -1.587416 -2.092893 1.136823 ESP Fit Center 8099 is at -1.785324 -2.284768 0.742552 ESP Fit Center 8100 is at -2.383816 3.318550 -0.872454 ESP Fit Center 8101 is at -2.796224 3.333622 -0.872454 ESP Fit Center 8102 is at -2.692984 3.172381 -1.248011 ESP Fit Center 8103 is at -3.109672 3.139587 -1.248011 ESP Fit Center 8104 is at -3.516099 3.042012 -1.248011 ESP Fit Center 8105 is at -3.902259 2.882060 -1.248011 ESP Fit Center 8106 is at -4.258642 2.663668 -1.248011 ESP Fit Center 8107 is at -3.004294 2.939784 -1.597857 ESP Fit Center 8108 is at -3.410667 2.852204 -1.597857 ESP Fit Center 8109 is at -3.796393 2.697206 -1.597857 ESP Fit Center 8110 is at -3.005011 2.678917 -1.915475 ESP Fit Center 8111 is at -3.410083 2.580647 -1.915475 ESP Fit Center 8112 is at -3.789238 2.407493 -1.915475 ESP Fit Center 8113 is at -3.393754 2.267523 -2.194949 ESP Fit Center 8114 is at -3.214979 1.977476 -2.431074 ESP Fit Center 8115 is at -3.160583 1.170857 4.249214 ESP Fit Center 8116 is at -2.752083 1.170857 4.221272 ESP Fit Center 8117 is at -2.956333 1.524628 4.221272 ESP Fit Center 8118 is at -3.364833 1.524628 4.221272 ESP Fit Center 8119 is at -3.569083 1.170857 4.221272 ESP Fit Center 8120 is at -3.364833 0.817086 4.221272 ESP Fit Center 8121 is at -2.956333 0.817086 4.221272 ESP Fit Center 8122 is at -2.351193 1.170857 4.137966 ESP Fit Center 8123 is at -2.459630 1.575552 4.137966 ESP Fit Center 8124 is at -2.755888 1.871809 4.137966 ESP Fit Center 8125 is at -3.160583 1.980247 4.137966 ESP Fit Center 8126 is at -3.565278 1.871809 4.137966 ESP Fit Center 8127 is at -3.160583 0.361467 4.137966 ESP Fit Center 8128 is at -2.755888 0.469904 4.137966 ESP Fit Center 8129 is at -2.459630 0.766162 4.137966 ESP Fit Center 8130 is at -1.965380 1.170857 4.000848 ESP Fit Center 8131 is at -2.037459 1.579640 4.000848 ESP Fit Center 8132 is at -2.245004 1.939119 4.000848 ESP Fit Center 8133 is at -2.562981 2.205933 4.000848 ESP Fit Center 8134 is at -2.953038 2.347902 4.000848 ESP Fit Center 8135 is at -3.368128 2.347902 4.000848 ESP Fit Center 8136 is at -3.758185 2.205933 4.000848 ESP Fit Center 8137 is at -2.953038 -0.006189 4.000848 ESP Fit Center 8138 is at -2.562981 0.135781 4.000848 ESP Fit Center 8139 is at -2.245004 0.402595 4.000848 ESP Fit Center 8140 is at -2.037459 0.762073 4.000848 ESP Fit Center 8141 is at -1.601831 1.170857 3.812473 ESP Fit Center 8142 is at -1.659634 1.591403 3.812473 ESP Fit Center 8143 is at -1.828755 1.980759 3.812473 ESP Fit Center 8144 is at -2.096652 2.310049 3.812473 ESP Fit Center 8145 is at -2.443456 2.554850 3.812473 ESP Fit Center 8146 is at -2.843445 2.697006 3.812473 ESP Fit Center 8147 is at -3.266956 2.725975 3.812473 ESP Fit Center 8148 is at -3.682577 2.639608 3.812473 ESP Fit Center 8149 is at -2.843445 -0.355292 3.812473 ESP Fit Center 8150 is at -2.443456 -0.213136 3.812473 ESP Fit Center 8151 is at -2.096652 0.031665 3.812473 ESP Fit Center 8152 is at -1.828755 0.360954 3.812473 ESP Fit Center 8153 is at -1.659634 0.750311 3.812473 ESP Fit Center 8154 is at -1.267319 1.170857 3.576348 ESP Fit Center 8155 is at -1.311582 1.577853 3.576348 ESP Fit Center 8156 is at -1.442303 1.965818 3.576348 ESP Fit Center 8157 is at -1.653369 2.316611 3.576348 ESP Fit Center 8158 is at -1.934910 2.613831 3.576348 ESP Fit Center 8159 is at -2.273762 2.843578 3.576348 ESP Fit Center 8160 is at -2.654081 2.995111 3.576348 ESP Fit Center 8161 is at -3.058084 3.061344 3.576348 ESP Fit Center 8162 is at -3.466879 3.039180 3.576348 ESP Fit Center 8163 is at -3.861352 2.929655 3.576348 ESP Fit Center 8164 is at -3.058084 -0.719630 3.576348 ESP Fit Center 8165 is at -2.654081 -0.653397 3.576348 ESP Fit Center 8166 is at -2.273762 -0.501864 3.576348 ESP Fit Center 8167 is at -1.934910 -0.272117 3.576348 ESP Fit Center 8168 is at -1.653369 0.025102 3.576348 ESP Fit Center 8169 is at -1.442303 0.375896 3.576348 ESP Fit Center 8170 is at -1.311582 0.763861 3.576348 ESP Fit Center 8171 is at -0.968075 1.170857 3.296874 ESP Fit Center 8172 is at -1.007696 1.585792 3.296874 ESP Fit Center 8173 is at -1.125129 1.985730 3.296874 ESP Fit Center 8174 is at -1.316128 2.356216 3.296874 ESP Fit Center 8175 is at -1.573790 2.683861 3.296874 ESP Fit Center 8176 is at -1.888804 2.956821 3.296874 ESP Fit Center 8177 is at -2.249782 3.165232 3.296874 ESP Fit Center 8178 is at -2.643680 3.301561 3.296874 ESP Fit Center 8179 is at -3.056259 3.360881 3.296874 ESP Fit Center 8180 is at -3.472609 3.341048 3.296874 ESP Fit Center 8181 is at -3.877682 3.242779 3.296874 ESP Fit Center 8182 is at -3.056259 -1.019168 3.296874 ESP Fit Center 8183 is at -2.643680 -0.959848 3.296874 ESP Fit Center 8184 is at -2.249782 -0.823518 3.296874 ESP Fit Center 8185 is at -1.888804 -0.615107 3.296874 ESP Fit Center 8186 is at -1.573790 -0.342147 3.296874 ESP Fit Center 8187 is at -1.316128 -0.014502 3.296874 ESP Fit Center 8188 is at -1.125129 0.355984 3.296874 ESP Fit Center 8189 is at -1.007696 0.755922 3.296874 ESP Fit Center 8190 is at -1.253688 2.710567 2.979255 ESP Fit Center 8191 is at -1.541329 3.010687 2.979255 ESP Fit Center 8192 is at -1.875553 3.257878 2.979255 ESP Fit Center 8193 is at -2.246745 3.445029 2.979255 ESP Fit Center 8194 is at -2.644227 3.566757 2.979255 ESP Fit Center 8195 is at -3.056563 3.619558 2.979255 ESP Fit Center 8196 is at -3.471892 3.601915 2.979255 ESP Fit Center 8197 is at -3.878265 3.514335 2.979255 ESP Fit Center 8198 is at -4.263992 3.359338 2.979255 ESP Fit Center 8199 is at -2.644227 -1.225043 2.979255 ESP Fit Center 8200 is at -2.246745 -1.103315 2.979255 ESP Fit Center 8201 is at -1.875553 -0.916164 2.979255 ESP Fit Center 8202 is at -1.541329 -0.668973 2.979255 ESP Fit Center 8203 is at -1.253688 -0.368854 2.979255 ESP Fit Center 8204 is at -1.020904 -0.024439 2.979255 ESP Fit Center 8205 is at -0.849675 0.354361 2.979255 ESP Fit Center 8206 is at -1.277094 3.054346 2.629409 ESP Fit Center 8207 is at -1.594925 3.325800 2.629409 ESP Fit Center 8208 is at -1.951309 3.544191 2.629409 ESP Fit Center 8209 is at -2.337468 3.704144 2.629409 ESP Fit Center 8210 is at -2.743895 3.801719 2.629409 ESP Fit Center 8211 is at -3.160583 3.834513 2.629409 ESP Fit Center 8212 is at -3.577270 3.801719 2.629409 ESP Fit Center 8213 is at -3.983698 3.704144 2.629409 ESP Fit Center 8214 is at -4.369857 3.544191 2.629409 ESP Fit Center 8215 is at -2.743895 -1.460005 2.629409 ESP Fit Center 8216 is at -2.337468 -1.362430 2.629409 ESP Fit Center 8217 is at -1.951309 -1.202478 2.629409 ESP Fit Center 8218 is at -1.594925 -0.984086 2.629409 ESP Fit Center 8219 is at -1.277094 -0.712632 2.629409 ESP Fit Center 8220 is at -1.005640 -0.394801 2.629409 ESP Fit Center 8221 is at -1.687998 3.583779 2.253853 ESP Fit Center 8222 is at -2.055015 3.772476 2.253853 ESP Fit Center 8223 is at -2.445595 3.905723 2.253853 ESP Fit Center 8224 is at -2.851414 3.980682 2.253853 ESP Fit Center 8225 is at -3.263823 3.995754 2.253853 ESP Fit Center 8226 is at -3.674031 3.950618 2.253853 ESP Fit Center 8227 is at -4.073296 3.846237 2.253853 ESP Fit Center 8228 is at -4.453108 3.684834 2.253853 ESP Fit Center 8229 is at -2.851414 -1.638968 2.253853 ESP Fit Center 8230 is at 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ESP Fit Center 8249 is at -3.473437 4.147467 1.044487 ESP Fit Center 8250 is at -3.884657 4.074958 1.044487 ESP Fit Center 8251 is at -4.281783 3.945924 1.044487 ESP Fit Center 8252 is at -1.872976 3.810842 0.638846 ESP Fit Center 8253 is at -2.252922 3.964350 0.638846 ESP Fit Center 8254 is at -2.650534 4.063486 0.638846 ESP Fit Center 8255 is at -3.058074 4.106320 0.638846 ESP Fit Center 8256 is at -3.467609 4.092019 0.638846 ESP Fit Center 8257 is at -3.871169 4.020860 0.638846 ESP Fit Center 8258 is at -4.260897 3.894230 0.638846 ESP Fit Center 8259 is at -2.055015 3.772476 0.244575 ESP Fit Center 8260 is at -2.445595 3.905723 0.244575 ESP Fit Center 8261 is at -2.851414 3.980682 0.244575 ESP Fit Center 8262 is at -3.263823 3.995754 0.244575 ESP Fit Center 8263 is at -3.674031 3.950618 0.244575 ESP Fit Center 8264 is at -4.073296 3.846237 0.244575 ESP Fit Center 8265 is at -4.453108 3.684834 0.244575 ESP Fit Center 8266 is at -2.337468 3.704144 -0.130981 ESP Fit Center 8267 is at 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Fit Center 8683 is at 0.028413 0.509464 -4.138014 ESP Fit Center 8684 is at -0.239484 0.838753 -4.138014 ESP Fit Center 8685 is at -0.586287 1.083554 -4.138014 ESP Fit Center 8686 is at -0.986277 1.225710 -4.138014 ESP Fit Center 8687 is at -1.409788 1.254679 -4.138014 ESP Fit Center 8688 is at -1.825409 1.168312 -4.138014 ESP Fit Center 8689 is at 0.028413 -1.110341 -4.138014 ESP Fit Center 8690 is at 0.197534 -0.720985 -4.138014 ESP Fit Center 8691 is at -0.108211 -0.300439 -4.326389 ESP Fit Center 8692 is at -0.180291 0.108345 -4.326389 ESP Fit Center 8693 is at -0.387836 0.467823 -4.326389 ESP Fit Center 8694 is at -0.705813 0.734637 -4.326389 ESP Fit Center 8695 is at -1.095870 0.876607 -4.326389 ESP Fit Center 8696 is at -1.510959 0.876607 -4.326389 ESP Fit Center 8697 is at -0.180291 -0.709223 -4.326389 ESP Fit Center 8698 is at -0.494024 -0.300439 -4.463507 ESP Fit Center 8699 is at -0.602462 0.104256 -4.463507 ESP Fit Center 8700 is at -0.898719 0.400514 -4.463507 ESP Fit Center 8701 is at -1.303415 0.508951 -4.463507 ESP Fit Center 8702 is at -0.894915 -0.300439 -4.546813 ESP Fit Center 8703 is at -1.099165 0.053332 -4.546813 ESP Fit Center 8704 is at -8.395115 -0.112725 -1.739718 ESP Fit Center 8705 is at -8.476257 -0.533729 -1.739718 ESP Fit Center 8706 is at -8.476257 -0.962482 -1.739718 ESP Fit Center 8707 is at -8.395115 -1.383486 -1.739718 ESP Fit Center 8708 is at -8.235763 -1.781526 -1.739718 ESP Fit Center 8709 is at -8.003962 -2.142216 -1.739718 ESP Fit Center 8710 is at -7.708089 -2.452519 -1.739718 ESP Fit Center 8711 is at -5.916470 1.306387 -2.118869 ESP Fit Center 8712 is at -6.336479 1.327688 -2.118869 ESP Fit Center 8713 is at -6.752178 1.264005 -2.118869 ESP Fit Center 8714 is at -7.146548 1.117946 -2.118869 ESP Fit Center 8715 is at -7.503445 0.895491 -2.118869 ESP Fit Center 8716 is at -7.808255 0.605747 -2.118869 ESP Fit Center 8717 is at -8.048502 0.260576 -2.118869 ESP Fit Center 8718 is at -8.214347 -0.125891 -2.118869 ESP Fit Center 8719 is at -8.299003 -0.537831 -2.118869 ESP Fit Center 8720 is at -8.299003 -0.958380 -2.118869 ESP Fit Center 8721 is at -8.214347 -1.370320 -2.118869 ESP Fit Center 8722 is at -8.048502 -1.756787 -2.118869 ESP Fit Center 8723 is at -7.808255 -2.101958 -2.118869 ESP Fit Center 8724 is at -7.503445 -2.391702 -2.118869 ESP Fit Center 8725 is at -7.146548 -2.614157 -2.118869 ESP Fit Center 8726 is at -6.752178 -2.760216 -2.118869 ESP Fit Center 8727 is at -6.336479 -2.823899 -2.118869 ESP Fit Center 8728 is at -5.916470 -2.802598 -2.118869 ESP Fit Center 8729 is at -5.911953 1.062470 -2.461560 ESP Fit Center 8730 is at -6.338106 1.087291 -2.461560 ESP Fit Center 8731 is at -6.758496 1.013165 -2.461560 ESP Fit Center 8732 is at -7.150460 0.844088 -2.461560 ESP Fit Center 8733 is at -7.492866 0.589176 -2.461560 ESP Fit Center 8734 is at -7.767256 0.262170 -2.461560 ESP Fit Center 8735 is at -7.958837 -0.119299 -2.461560 ESP Fit Center 8736 is at -8.057282 -0.534668 -2.461560 ESP Fit Center 8737 is at -8.057282 -0.961543 -2.461560 ESP Fit Center 8738 is at -7.958837 -1.376912 -2.461560 ESP Fit Center 8739 is at -7.767256 -1.758381 -2.461560 ESP Fit Center 8740 is at -7.492866 -2.085387 -2.461560 ESP Fit Center 8741 is at -7.150460 -2.340299 -2.461560 ESP Fit Center 8742 is at -6.758496 -2.509376 -2.461560 ESP Fit Center 8743 is at -6.338106 -2.583502 -2.461560 ESP Fit Center 8744 is at -5.917337 0.762318 -2.757376 ESP Fit Center 8745 is at -6.336483 0.790988 -2.757376 ESP Fit Center 8746 is at -6.747822 0.705511 -2.757376 ESP Fit Center 8747 is at -7.120845 0.512226 -2.757376 ESP Fit Center 8748 is at -7.427889 0.225468 -2.757376 ESP Fit Center 8749 is at -7.646179 -0.133496 -2.757376 ESP Fit Center 8750 is at -7.759528 -0.538042 -2.757376 ESP Fit Center 8751 is at -7.759528 -0.958168 -2.757376 ESP Fit Center 8752 is at -7.646179 -1.362715 -2.757376 ESP Fit Center 8753 is at -7.427889 -1.721679 -2.757376 ESP Fit Center 8754 is at -7.120845 -2.008437 -2.757376 ESP Fit Center 8755 is at -6.747822 -2.201722 -2.757376 ESP Fit Center 8756 is at -6.336483 -2.287199 -2.757376 ESP Fit Center 8757 is at -6.022828 0.433664 -2.997330 ESP Fit Center 8758 is at -6.439584 0.433664 -2.997330 ESP Fit Center 8759 is at -6.831206 0.291125 -2.997330 ESP Fit Center 8760 is at -7.150460 0.023240 -2.997330 ESP Fit Center 8761 is at -7.358837 -0.337681 -2.997330 ESP Fit Center 8762 is at -7.431206 -0.748105 -2.997330 ESP Fit Center 8763 is at -7.358837 -1.158530 -2.997330 ESP Fit Center 8764 is at -7.150460 -1.519451 -2.997330 ESP Fit Center 8765 is at -6.831206 -1.787336 -2.997330 ESP Fit Center 8766 is at -6.439584 -1.929875 -2.997330 ESP Fit Center 8767 is at -6.022828 -1.929875 -2.997330 ESP Fit Center 8768 is at -6.231206 0.072743 -3.174132 ESP Fit Center 8769 is at -6.641630 -0.037230 -3.174132 ESP Fit Center 8770 is at -6.942082 -0.337681 -3.174132 ESP Fit Center 8771 is at -7.052055 -0.748105 -3.174132 ESP Fit Center 8772 is at -6.942082 -1.158530 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2.181833 ESP Fit Center 8791 is at -8.403891 -3.803193 2.181833 ESP Fit Center 8792 is at -8.061484 -4.058105 2.181833 ESP Fit Center 8793 is at -7.669520 -4.227182 2.181833 ESP Fit Center 8794 is at -9.125372 -1.843697 1.839143 ESP Fit Center 8795 is at -9.210028 -2.255637 1.839143 ESP Fit Center 8796 is at -9.210028 -2.676186 1.839143 ESP Fit Center 8797 is at -9.125372 -3.088126 1.839143 ESP Fit Center 8798 is at -8.959526 -3.474593 1.839143 ESP Fit Center 8799 is at -8.719280 -3.819764 1.839143 ESP Fit Center 8800 is at -8.414469 -4.109508 1.839143 ESP Fit Center 8801 is at -8.057573 -4.331963 1.839143 ESP Fit Center 8802 is at -7.663202 -4.478022 1.839143 ESP Fit Center 8803 is at -9.387281 -2.251535 1.459991 ESP Fit Center 8804 is at -9.387281 -2.680288 1.459991 ESP Fit Center 8805 is at -9.306139 -3.101292 1.459991 ESP Fit Center 8806 is at -9.146788 -3.499333 1.459991 ESP Fit Center 8807 is at -8.914987 -3.860022 1.459991 ESP Fit Center 8808 is at -8.619113 -4.170325 1.459991 ESP Fit Center 8809 is at -8.269862 -4.419026 1.459991 ESP Fit Center 8810 is at -7.879855 -4.597136 1.459991 ESP Fit Center 8811 is at -7.463188 -4.698219 1.459991 ESP Fit Center 8812 is at -9.496254 -2.254046 1.055898 ESP Fit Center 8813 is at -9.496254 -2.677778 1.055898 ESP Fit Center 8814 is at -9.420594 -3.094700 1.055898 ESP Fit Center 8815 is at -9.271705 -3.491413 1.055898 ESP Fit Center 8816 is at -9.054374 -3.855165 1.055898 ESP Fit Center 8817 is at -8.775584 -4.174265 1.055898 ESP Fit Center 8818 is at -8.444297 -4.438458 1.055898 ESP Fit Center 8819 is at -8.071161 -4.639251 1.055898 ESP Fit Center 8820 is at -7.668168 -4.770191 1.055898 ESP Fit Center 8821 is at -7.248270 -4.827070 1.055898 ESP Fit Center 8822 is at -9.505769 -2.049156 0.639143 ESP Fit Center 8823 is at -9.542231 -2.465912 0.639143 ESP Fit Center 8824 is at -9.505769 -2.882667 0.639143 ESP Fit Center 8825 is at -9.397493 -3.286760 0.639143 ESP Fit Center 8826 is at -9.220692 -3.665912 0.639143 ESP Fit Center 8827 is at -8.980737 -4.008602 0.639143 ESP Fit Center 8828 is at -8.684921 -4.304418 0.639143 ESP Fit Center 8829 is at -8.342231 -4.544373 0.639143 ESP Fit Center 8830 is at -7.963079 -4.721174 0.639143 ESP Fit Center 8831 is at -7.558986 -4.829450 0.639143 ESP Fit Center 8832 is at -7.142231 -4.865912 0.639143 ESP Fit Center 8833 is at -9.496254 -2.254046 0.222387 ESP Fit Center 8834 is at -9.496254 -2.677778 0.222387 ESP Fit Center 8835 is at -9.420594 -3.094700 0.222387 ESP Fit Center 8836 is at -9.271705 -3.491413 0.222387 ESP Fit Center 8837 is at -9.054374 -3.855165 0.222387 ESP Fit Center 8838 is at -8.775584 -4.174265 0.222387 ESP Fit Center 8839 is at -8.444297 -4.438458 0.222387 ESP Fit Center 8840 is at -8.071161 -4.639251 0.222387 ESP Fit Center 8841 is at -7.668168 -4.770191 0.222387 ESP Fit Center 8842 is at -7.248270 -4.827070 0.222387 ESP Fit Center 8843 is at -9.387281 -2.251535 -0.181706 ESP Fit Center 8844 is at -9.387281 -2.680288 -0.181706 ESP Fit Center 8845 is at -9.306139 -3.101292 -0.181706 ESP Fit Center 8846 is at -9.146788 -3.499333 -0.181706 ESP Fit Center 8847 is at -8.914987 -3.860022 -0.181706 ESP Fit Center 8848 is at -8.619113 -4.170325 -0.181706 ESP Fit Center 8849 is at -8.269862 -4.419026 -0.181706 ESP Fit Center 8850 is at -7.879855 -4.597136 -0.181706 ESP Fit Center 8851 is at -7.463188 -4.698219 -0.181706 ESP Fit Center 8852 is at -7.034921 -4.718619 -0.181706 ESP Fit Center 8853 is at -9.125372 -1.843697 -0.560857 ESP Fit Center 8854 is at -9.210028 -2.255637 -0.560857 ESP Fit Center 8855 is at -9.210028 -2.676186 -0.560857 ESP Fit Center 8856 is at -9.125372 -3.088126 -0.560857 ESP Fit Center 8857 is at -8.959526 -3.474593 -0.560857 ESP Fit Center 8858 is at -8.719280 -3.819764 -0.560857 ESP Fit Center 8859 is at -8.414469 -4.109508 -0.560857 ESP Fit Center 8860 is at -8.057573 -4.331963 -0.560857 ESP Fit Center 8861 is at -7.663202 -4.478022 -0.560857 ESP Fit Center 8862 is at -7.247503 -4.541705 -0.560857 ESP Fit Center 8863 is at -8.869862 -1.837105 -0.903548 ESP Fit Center 8864 is at -8.968306 -2.252474 -0.903548 ESP Fit Center 8865 is at -8.968306 -2.679349 -0.903548 ESP Fit Center 8866 is at -8.869862 -3.094718 -0.903548 ESP Fit Center 8867 is at -8.678281 -3.476187 -0.903548 ESP Fit Center 8868 is at -8.403891 -3.803193 -0.903548 ESP Fit Center 8869 is at -8.061484 -4.058105 -0.903548 ESP Fit Center 8870 is at -7.669520 -4.227182 -0.903548 ESP Fit Center 8871 is at -7.249130 -4.301308 -0.903548 ESP Fit Center 8872 is at -8.557204 -1.851302 -1.199364 ESP Fit Center 8873 is at -8.670552 -2.255849 -1.199364 ESP Fit Center 8874 is at -8.670552 -2.675974 -1.199364 ESP Fit Center 8875 is at -8.557204 -3.080521 -1.199364 ESP Fit Center 8876 is at -8.338913 -3.439485 -1.199364 ESP Fit Center 8877 is at -8.031870 -3.726243 -1.199364 ESP Fit Center 8878 is at -7.658846 -3.919528 -1.199364 ESP Fit Center 8879 is at -7.247508 -4.005005 -1.199364 ESP Fit Center 8880 is at -8.269862 -2.055487 -1.439318 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3.717847 ESP Fit Center 9262 is at -7.422727 -2.542841 3.717847 ESP Fit Center 9263 is at -7.204437 -2.901805 3.717847 ESP Fit Center 9264 is at -6.897394 -3.188563 3.717847 ESP Fit Center 9265 is at -6.524370 -3.381848 3.717847 ESP Fit Center 9266 is at -6.113031 -3.467325 3.717847 ESP Fit Center 9267 is at -5.693885 -3.438655 3.717847 ESP Fit Center 9268 is at -5.298017 -3.297963 3.717847 ESP Fit Center 9269 is at -4.954786 -3.055685 3.717847 ESP Fit Center 9270 is at -4.689650 -2.729788 3.717847 ESP Fit Center 9271 is at -4.522271 -2.344444 3.717847 ESP Fit Center 9272 is at -4.169248 -1.928231 3.422031 ESP Fit Center 9273 is at -4.218805 -1.504243 3.422031 ESP Fit Center 9274 is at -7.269414 -0.590950 3.422031 ESP Fit Center 9275 is at -7.543804 -0.917955 3.422031 ESP Fit Center 9276 is at -7.735386 -1.299425 3.422031 ESP Fit Center 9277 is at -7.833830 -1.714794 3.422031 ESP Fit Center 9278 is at -7.833830 -2.141669 3.422031 ESP Fit Center 9279 is at -7.735386 -2.557038 3.422031 ESP Fit Center 9280 is at -7.543804 -2.938507 3.422031 ESP Fit Center 9281 is at -7.269414 -3.265513 3.422031 ESP Fit Center 9282 is at -6.927008 -3.520425 3.422031 ESP Fit Center 9283 is at -6.535044 -3.689501 3.422031 ESP Fit Center 9284 is at -6.114654 -3.763628 3.422031 ESP Fit Center 9285 is at -5.688501 -3.738807 3.422031 ESP Fit Center 9286 is at -5.279559 -3.616378 3.422031 ESP Fit Center 9287 is at -4.909874 -3.402940 3.422031 ESP Fit Center 9288 is at -4.599377 -3.110001 3.422031 ESP Fit Center 9289 is at -4.364805 -2.753352 3.422031 ESP Fit Center 9290 is at -4.218805 -2.352220 3.422031 ESP Fit Center 9291 is at -3.929293 -1.928231 3.079341 ESP Fit Center 9292 is at -6.113027 -4.004025 3.079341 ESP Fit Center 9293 is at -5.693018 -3.982724 3.079341 ESP Fit Center 9294 is at -5.285894 -3.877313 3.079341 ESP Fit Center 9295 is at -4.908323 -3.692105 3.079341 ESP Fit Center 9296 is at -4.575764 -3.434685 3.079341 ESP Fit Center 9297 is at -4.301830 -3.115590 3.079341 ESP Fit Center 9298 is at -4.097736 -2.747885 3.079341 ESP Fit Center 9299 is at -3.971840 -2.346622 3.079341 ESP Fit Center 9300 is at -3.752492 -1.928231 2.700189 ESP Fit Center 9301 is at -4.110507 -3.147518 2.700189 ESP Fit Center 9302 is at -3.914041 -2.766428 2.700189 ESP Fit Center 9303 is at -3.793248 -2.355043 2.700189 ESP Fit Center 9304 is at -8.697214 -0.135774 2.930984 ESP Fit Center 9305 is at -8.587241 -0.546199 2.930984 ESP Fit Center 9306 is at -9.003997 0.274650 2.754182 ESP Fit Center 9307 is at -9.076366 -0.135774 2.754182 ESP Fit Center 9308 is at -9.003997 -0.546199 2.754182 ESP Fit Center 9309 is at -8.795619 -0.907119 2.754182 ESP Fit Center 9310 is at -8.476366 -1.175005 2.754182 ESP Fit Center 9311 is at -9.073048 0.837799 2.514228 ESP Fit Center 9312 is at -9.291338 0.478835 2.514228 ESP Fit Center 9313 is at -9.404687 0.074289 2.514228 ESP Fit Center 9314 is at -9.404687 -0.345837 2.514228 ESP Fit Center 9315 is at -9.291338 -0.750384 2.514228 ESP Fit Center 9316 is 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1.568639 1.496570 ESP Fit Center 9335 is at -9.649121 1.258336 1.496570 ESP Fit Center 9336 is at -9.880923 0.897647 1.496570 ESP Fit Center 9337 is at -10.040274 0.499606 1.496570 ESP Fit Center 9338 is at -10.121416 0.078602 1.496570 ESP Fit Center 9339 is at -10.121416 -0.350151 1.496570 ESP Fit Center 9340 is at -10.040274 -0.771155 1.496570 ESP Fit Center 9341 is at -9.880923 -1.169195 1.496570 ESP Fit Center 9342 is at -9.649121 -1.529885 1.496570 ESP Fit Center 9343 is at -9.353248 -1.840188 1.496570 ESP Fit Center 9344 is at -9.509719 1.572579 1.092477 ESP Fit Center 9345 is at -9.788508 1.253479 1.092477 ESP Fit Center 9346 is at -10.005840 0.889727 1.092477 ESP Fit Center 9347 is at -10.154729 0.493014 1.092477 ESP Fit Center 9348 is at -10.230389 0.076092 1.092477 ESP Fit Center 9349 is at -10.230389 -0.347640 1.092477 ESP Fit Center 9350 is at -10.154729 -0.764563 1.092477 ESP Fit Center 9351 is at -10.005840 -1.161275 1.092477 ESP Fit Center 9352 is at -9.788508 -1.525027 1.092477 ESP Fit Center 9353 is at -9.509719 -1.844128 1.092477 ESP Fit Center 9354 is at -9.419056 1.702732 0.675721 ESP Fit Center 9355 is at -9.714872 1.406916 0.675721 ESP Fit Center 9356 is at -9.954826 1.064226 0.675721 ESP Fit Center 9357 is at -10.131628 0.685074 0.675721 ESP Fit Center 9358 is at -10.239904 0.280981 0.675721 ESP Fit Center 9359 is at -10.276366 -0.135774 0.675721 ESP Fit Center 9360 is at -10.239904 -0.552530 0.675721 ESP Fit Center 9361 is at -10.131628 -0.956623 0.675721 ESP Fit Center 9362 is at -9.954826 -1.335774 0.675721 ESP Fit Center 9363 is at -9.714872 -1.678465 0.675721 ESP Fit Center 9364 is at -9.509719 1.572579 0.258966 ESP Fit Center 9365 is at -9.788508 1.253479 0.258966 ESP Fit Center 9366 is at -10.005840 0.889727 0.258966 ESP Fit Center 9367 is at -10.154729 0.493014 0.258966 ESP Fit Center 9368 is at -10.230389 0.076092 0.258966 ESP Fit Center 9369 is at -10.230389 -0.347640 0.258966 ESP Fit Center 9370 is at -10.154729 -0.764563 0.258966 ESP Fit Center 9371 is at -10.005840 -1.161275 0.258966 ESP Fit Center 9372 is at -9.788508 -1.525027 0.258966 ESP Fit Center 9373 is at -9.509719 -1.844128 0.258966 ESP Fit Center 9374 is at -9.353248 1.568639 -0.145127 ESP Fit Center 9375 is at -9.649121 1.258336 -0.145127 ESP Fit Center 9376 is at -9.880923 0.897647 -0.145127 ESP Fit Center 9377 is at -10.040274 0.499606 -0.145127 ESP Fit Center 9378 is at -10.121416 0.078602 -0.145127 ESP Fit Center 9379 is at -10.121416 -0.350151 -0.145127 ESP Fit Center 9380 is at -10.040274 -0.771155 -0.145127 ESP Fit Center 9381 is at -9.880923 -1.169195 -0.145127 ESP Fit Center 9382 is at -9.649121 -1.529885 -0.145127 ESP Fit Center 9383 is at -9.353248 -1.840188 -0.145127 ESP Fit Center 9384 is at -9.453415 1.218078 -0.524279 ESP Fit Center 9385 is at -9.693661 0.872907 -0.524279 ESP Fit Center 9386 is at -9.859507 0.486440 -0.524279 ESP Fit Center 9387 is at -9.944163 0.074500 -0.524279 ESP Fit Center 9388 is at -9.944163 -0.346049 -0.524279 ESP Fit Center 9389 is at -9.859507 -0.757989 -0.524279 ESP Fit Center 9390 is at -9.693661 -1.144456 -0.524279 ESP Fit Center 9391 is at -9.453415 -1.489627 -0.524279 ESP Fit Center 9392 is at -9.148604 -1.779371 -0.524279 ESP Fit Center 9393 is at -9.138025 1.201507 -0.866969 ESP Fit Center 9394 is at -9.412415 0.874502 -0.866969 ESP Fit Center 9395 is at -9.603997 0.493032 -0.866969 ESP Fit Center 9396 is at -9.702441 0.077663 -0.866969 ESP Fit Center 9397 is at -9.702441 -0.349212 -0.866969 ESP Fit Center 9398 is at -9.603997 -0.764581 -0.866969 ESP Fit Center 9399 is at -9.412415 -1.146050 -0.866969 ESP Fit Center 9400 is at -9.138025 -1.473056 -0.866969 ESP Fit Center 9401 is at -9.073048 0.837799 -1.162785 ESP Fit Center 9402 is at -9.291338 0.478835 -1.162785 ESP Fit Center 9403 is at -9.404687 0.074289 -1.162785 ESP Fit Center 9404 is at -9.404687 -0.345837 -1.162785 ESP Fit Center 9405 is at -9.291338 -0.750384 -1.162785 ESP Fit Center 9406 is at -9.073048 -1.109348 -1.162785 ESP Fit Center 9407 is at -8.766005 -1.396106 -1.162785 ESP Fit Center 9408 is at -9.003997 0.274650 -1.402740 ESP Fit Center 9409 is at -9.076366 -0.135774 -1.402740 ESP Fit Center 9410 is at -9.003997 -0.546199 -1.402740 ESP Fit Center 9411 is at -8.795619 -0.907119 -1.402740 ESP Fit Center 9412 is at -8.697214 -0.135774 -1.579541 ESP Fit Center 9413 is at -8.587241 -0.546199 -1.579541 ESP Fit Center 9414 is at 3.037972 4.399012 1.536964 ESP Fit Center 9415 is at 0.295550 4.282516 1.536964 ESP Fit Center 9416 is at -0.016507 4.007871 1.536964 ESP Fit Center 9417 is at 2.576057 4.845278 1.187118 ESP Fit Center 9418 is at 2.169629 4.942853 1.187118 ESP Fit Center 9419 is at 1.752942 4.975647 1.187118 ESP Fit Center 9420 is at 1.336254 4.942853 1.187118 ESP Fit Center 9421 is at 0.929827 4.845278 1.187118 ESP Fit Center 9422 is at 0.543667 4.685326 1.187118 ESP Fit Center 9423 is at 0.187284 4.466934 1.187118 ESP Fit Center 9424 is at -0.130547 4.195480 1.187118 ESP Fit Center 9425 is at 2.467930 5.046857 0.811562 ESP Fit Center 9426 is at 2.062110 5.121816 0.811562 ESP Fit Center 9427 is at 1.649702 5.136888 0.811562 ESP Fit Center 9428 is at 1.239494 5.091752 0.811562 ESP Fit Center 9429 is at 2.262990 5.204620 0.417291 ESP Fit Center 9430 is at 1.855450 5.247454 0.417291 ESP Fit Center 9431 is at 2.272672 5.259527 0.011651 ESP Fit Center 9432 is at 1.348247 3.012944 -3.081829 ESP Fit Center 9433 is at 3.919561 3.649435 1.865059 ESP Fit Center 9434 is at 3.519571 3.791591 1.865059 ESP Fit Center 9435 is at 5.909362 3.079836 -1.702838 ESP Fit Center 9436 is at 5.761939 3.465289 -1.702838 ESP Fit Center 9437 is at 5.833295 2.682130 -2.078395 ESP Fit Center 9438 is at 5.735721 3.088557 -2.078395 ESP Fit Center 9439 is at 5.575768 3.474716 -2.078395 ESP Fit Center 9440 is at 2.785746 4.896304 -2.078395 ESP Fit Center 9441 is at 2.379319 4.798729 -2.078395 ESP Fit Center 9442 is at 5.618089 2.679648 -2.428241 ESP Fit Center 9443 is at 5.513341 3.081938 -2.428241 ESP Fit Center 9444 is at 5.342112 3.460738 -2.428241 ESP Fit Center 9445 is at 5.109329 3.805152 -2.428241 ESP Fit Center 9446 is at 3.306453 4.714143 -2.428241 ESP Fit Center 9447 is at 2.891124 4.696500 -2.428241 ESP Fit Center 9448 is at 2.484751 4.608920 -2.428241 ESP Fit Center 9449 is at 5.355320 2.680377 -2.745859 ESP Fit Center 9450 is at 5.237887 3.080315 -2.745859 ESP Fit Center 9451 is at 5.046888 3.450801 -2.745859 ESP Fit Center 9452 is at 4.789226 3.778446 -2.745859 ESP Fit Center 9453 is at 4.474213 4.051406 -2.745859 ESP Fit Center 9454 is at 4.113234 4.259817 -2.745859 ESP Fit Center 9455 is at 3.719337 4.396147 -2.745859 ESP Fit Center 9456 is at 3.306757 4.455467 -2.745859 ESP Fit Center 9457 is at 2.890407 4.435633 -2.745859 ESP Fit Center 9458 is at 2.485334 4.337364 -2.745859 ESP Fit Center 9459 is at 2.106180 4.164210 -2.745859 ESP Fit Center 9460 is at 4.089254 3.938163 -3.025333 ESP Fit Center 9461 is at 3.708935 4.089696 -3.025333 ESP Fit Center 9462 is at 3.304933 4.155929 -3.025333 ESP Fit Center 9463 is at 2.896137 4.133765 -3.025333 ESP Fit Center 9464 is at 2.501664 4.024240 -3.025333 ESP Fit Center 9465 is at 2.139958 3.832476 -3.025333 ESP Fit Center 9466 is at 2.617838 -0.401730 2.068510 ESP Fit Center 9467 is at 6.193304 2.450553 1.750892 ESP Fit Center 9468 is at 5.960521 2.794967 1.750892 ESP Fit Center 9469 is at 5.672880 3.095086 1.750892 ESP Fit Center 9470 is at 5.338655 3.342277 1.750892 ESP Fit Center 9471 is at 4.967463 3.529429 1.750892 ESP Fit Center 9472 is at 4.569982 3.651156 1.750892 ESP Fit Center 9473 is at 6.208568 2.820914 1.401046 ESP Fit Center 9474 is at 5.937115 3.138745 1.401046 ESP Fit Center 9475 is at 5.619283 3.410199 1.401046 ESP Fit Center 9476 is at 5.262900 3.628591 1.401046 ESP Fit Center 9477 is at 6.411156 2.814984 1.025490 ESP Fit Center 9478 is at 6.158935 3.141622 1.025490 ESP Fit Center 9479 is at 5.861842 3.428055 1.025490 ESP Fit Center 9480 is at 5.526211 3.668179 1.025490 ESP Fit Center 9481 is at 6.544557 2.811763 0.631219 ESP Fit Center 9482 is at 6.303691 3.143286 0.631219 ESP Fit Center 9483 is at 6.019031 3.438060 0.631219 ESP Fit Center 9484 is at 5.696116 3.690349 0.631219 ESP Fit Center 9485 is at 6.591839 2.841308 0.225578 ESP Fit Center 9486 is at 6.346401 3.179124 0.225578 ESP Fit Center 9487 is at 6.056338 3.479494 0.225578 ESP Fit Center 9488 is at 6.591839 2.841308 -0.183876 ESP Fit Center 9489 is at 6.346401 3.179124 -0.183876 ESP Fit Center 9490 is at 6.056338 3.479494 -0.183876 ESP Fit Center 9491 is at 6.544557 2.811763 -0.589517 ESP Fit Center 9492 is at 6.303691 3.143286 -0.589517 ESP Fit Center 9493 is at 6.411156 2.814984 -0.983788 ESP Fit Center 9494 is at 6.158935 3.141622 -0.983788 ESP Fit Center 9495 is at 6.208568 2.820914 -1.359344 ESP Fit Center 9496 is at 6.734042 2.503108 -0.765399 ESP Fit Center 9497 is at 6.696735 2.461675 -1.171040 ESP Fit Center 9498 is at 6.836639 2.165236 -1.565311 ESP Fit Center 9499 is at 6.539547 2.451669 -1.565311 ESP Fit Center 9500 is at 6.203915 2.691793 -1.565311 ESP Fit Center 9501 is at 2.493941 -1.448785 -1.565311 ESP Fit Center 9502 is at 2.769333 -1.756140 -1.565311 ESP Fit Center 9503 is at 6.886273 1.844528 -1.940867 ESP Fit Center 9504 is at 6.614819 2.162360 -1.940867 ESP Fit Center 9505 is at 6.296987 2.433813 -1.940867 ESP Fit Center 9506 is at 5.940604 2.652205 -1.940867 ESP Fit Center 9507 is at 2.576387 -1.286787 -1.940867 ESP Fit Center 9508 is at 2.847841 -1.604618 -1.940867 ESP Fit Center 9509 is at 6.871009 1.474167 -2.290713 ESP Fit Center 9510 is at 6.638225 1.818581 -2.290713 ESP Fit Center 9511 is at 6.350584 2.118701 -2.290713 ESP Fit Center 9512 is at 6.016360 2.365892 -2.290713 ESP Fit Center 9513 is at 2.700728 -1.093577 -2.290713 ESP Fit Center 9514 is at 2.961881 -1.417009 -2.290713 ESP Fit Center 9515 is at 3.273938 -1.691654 -2.290713 ESP Fit Center 9516 is at 6.766784 1.093744 -2.608332 ESP Fit Center 9517 is at 6.575785 1.464230 -2.608332 ESP Fit Center 9518 is at 6.318122 1.791874 -2.608332 ESP Fit Center 9519 is at 6.003109 2.064835 -2.608332 ESP Fit Center 9520 is at 5.642131 2.273246 -2.608332 ESP Fit Center 9521 is at 5.264207 -3.121514 3.066681 ESP Fit Center 9522 is at 5.675309 -3.177202 3.066681 ESP Fit Center 9523 is at 6.089749 -3.158589 3.066681 ESP Fit Center 9524 is at 6.494205 -3.066275 3.066681 ESP Fit Center 9525 is at 6.875677 -2.903226 3.066681 ESP Fit Center 9526 is at 7.221906 -2.674682 3.066681 ESP Fit Center 9527 is at 4.239986 -2.983944 2.779391 ESP Fit Center 9528 is at 4.590334 -3.198637 2.779391 ESP Fit Center 9529 is at 4.969953 -3.355881 2.779391 ESP Fit Center 9530 is at 5.369498 -3.451803 2.779391 ESP Fit Center 9531 is at 5.779128 -3.484042 2.779391 ESP Fit Center 9532 is at 6.188759 -3.451803 2.779391 ESP Fit Center 9533 is at 6.588303 -3.355881 2.779391 ESP Fit Center 9534 is at 6.967923 -3.198637 2.779391 ESP Fit Center 9535 is at 7.318270 -2.983944 2.779391 ESP Fit Center 9536 is at 7.630719 -2.717088 2.779391 ESP Fit Center 9537 is at 7.897576 -2.404639 2.779391 ESP Fit Center 9538 is at 8.112269 -2.054291 2.779391 ESP Fit Center 9539 is at 8.666772 -0.865497 2.458692 ESP Fit Center 9540 is at 3.152435 -2.065067 2.458692 ESP Fit Center 9541 is at 3.349888 -2.426675 2.458692 ESP Fit Center 9542 is at 3.596793 -2.756501 2.458692 ESP Fit Center 9543 is at 3.888124 -3.047832 2.458692 ESP Fit Center 9544 is at 4.217950 -3.294737 2.458692 ESP Fit Center 9545 is at 4.965585 -3.636170 2.458692 ESP Fit Center 9546 is at 5.368174 -3.723748 2.458692 ESP Fit Center 9547 is at 5.779128 -3.753140 2.458692 ESP Fit Center 9548 is at 6.190083 -3.723748 2.458692 ESP Fit Center 9549 is at 6.592671 -3.636170 2.458692 ESP Fit Center 9550 is at 6.978699 -3.492189 2.458692 ESP Fit Center 9551 is at 7.340306 -3.294737 2.458692 ESP Fit Center 9552 is at 7.670133 -3.047832 2.458692 ESP Fit Center 9553 is at 7.961464 -2.756501 2.458692 ESP Fit Center 9554 is at 8.208369 -2.426675 2.458692 ESP Fit Center 9555 is at 8.405821 -2.065067 2.458692 ESP Fit Center 9556 is at 8.549802 -1.679040 2.458692 ESP Fit Center 9557 is at 8.637380 -1.276451 2.458692 ESP Fit Center 9558 is at 8.649431 0.351617 2.108921 ESP Fit Center 9559 is at 8.461595 0.723331 2.108921 ESP Fit Center 9560 is at 8.225891 1.066692 2.108921 ESP Fit Center 9561 is at 7.946524 1.375574 2.108921 ESP Fit Center 9562 is at 7.628480 1.644463 2.108921 ESP Fit Center 9563 is at 7.277434 1.868563 2.108921 ESP Fit Center 9564 is at 6.899651 2.043873 2.108921 ESP Fit Center 9565 is at 6.501872 2.167265 2.108921 ESP Fit Center 9566 is at 6.091196 2.236537 2.108921 ESP Fit Center 9567 is at 2.668399 -0.657258 2.108921 ESP Fit Center 9568 is at 2.668399 -1.073735 2.108921 ESP Fit Center 9569 is at 2.723910 -1.486497 2.108921 ESP Fit Center 9570 is at 2.833942 -1.888177 2.108921 ESP Fit Center 9571 is at 2.996530 -2.271607 2.108921 ESP Fit Center 9572 is at 3.208774 -2.629945 2.108921 ESP Fit Center 9573 is at 6.501872 -3.898258 2.108921 ESP Fit Center 9574 is at 6.899651 -3.774866 2.108921 ESP Fit Center 9575 is at 7.277434 -3.599556 2.108921 ESP Fit Center 9576 is at 7.628480 -3.375457 2.108921 ESP Fit Center 9577 is at 7.946524 -3.106567 2.108921 ESP Fit Center 9578 is at 8.225891 -2.797685 2.108921 ESP Fit Center 9579 is at 8.461595 -2.454324 2.108921 ESP Fit Center 9580 is at 8.649431 -2.082610 2.108921 ESP Fit Center 9581 is at 8.453397 1.077473 1.734808 ESP Fit Center 9582 is at 8.188791 1.397327 1.734808 ESP Fit Center 9583 is at 7.886183 1.681495 1.734808 ESP Fit Center 9584 is at 7.550346 1.925495 1.734808 ESP Fit Center 9585 is at 7.186575 2.125480 1.734808 ESP Fit Center 9586 is at 6.800608 2.278295 1.734808 ESP Fit Center 9587 is at 6.398532 2.381531 1.734808 ESP Fit Center 9588 is at 2.499616 -1.279795 1.734808 ESP Fit Center 9589 is at 2.577401 -1.687560 1.734808 ESP Fit Center 9590 is at 2.705680 -2.082361 1.734808 ESP Fit Center 9591 is at 2.882428 -2.457971 1.734808 ESP Fit Center 9592 is at 7.186575 -3.856473 1.734808 ESP Fit Center 9593 is at 7.550346 -3.656488 1.734808 ESP Fit Center 9594 is at 7.886183 -3.412488 1.734808 ESP Fit Center 9595 is at 8.188791 -3.128320 1.734808 ESP Fit Center 9596 is at 8.453397 -2.808467 1.734808 ESP Fit Center 9597 is at 8.360564 1.421456 1.341413 ESP Fit Center 9598 is at 8.066081 1.715939 1.341413 ESP Fit Center 9599 is at 7.738249 1.972779 1.341413 ESP Fit Center 9600 is at 7.381848 2.188231 1.341413 ESP Fit Center 9601 is at 7.002076 2.359152 1.341413 ESP Fit Center 9602 is at 6.604471 2.483051 1.341413 ESP Fit Center 9603 is at 2.430581 -1.690839 1.341413 ESP Fit Center 9604 is at 2.554480 -2.088445 1.341413 ESP Fit Center 9605 is at 7.738249 -3.703772 1.341413 ESP Fit Center 9606 is at 8.066081 -3.446932 1.341413 ESP Fit Center 9607 is at 8.360564 -3.152449 1.341413 ESP Fit Center 9608 is at 8.212066 1.713267 0.934055 ESP Fit Center 9609 is at 7.896239 1.978277 0.934055 ESP Fit Center 9610 is at 7.551782 2.204830 0.934055 ESP Fit Center 9611 is at 7.183353 2.389862 0.934055 ESP Fit Center 9612 is at 6.795934 2.530871 0.934055 ESP Fit Center 9613 is at 2.447629 -2.078063 0.934055 ESP Fit Center 9614 is at 7.896239 -3.709270 0.934055 ESP Fit Center 9615 is at 8.212066 -3.444260 0.934055 ESP Fit Center 9616 is at 8.245419 1.748618 0.518243 ESP Fit Center 9617 is at 7.925262 2.017261 0.518243 ESP Fit Center 9618 is at 7.576083 2.246920 0.518243 ESP Fit Center 9619 is at 7.202603 2.434489 0.518243 ESP Fit Center 9620 is at 6.809873 2.577431 0.518243 ESP Fit Center 9621 is at 7.925262 -3.748255 0.518243 ESP Fit Center 9622 is at 8.245419 -3.479612 0.518243 ESP Fit Center 9623 is at 8.245419 1.748618 0.099600 ESP Fit Center 9624 is at 7.925262 2.017261 0.099600 ESP Fit Center 9625 is at 7.576083 2.246920 0.099600 ESP Fit Center 9626 is at 7.202603 2.434489 0.099600 ESP Fit Center 9627 is at 6.809873 2.577431 0.099600 ESP Fit Center 9628 is at 8.245419 -3.479612 0.099600 ESP Fit Center 9629 is at 7.896239 1.978277 -0.316212 ESP Fit Center 9630 is at 7.551782 2.204830 -0.316212 ESP Fit Center 9631 is at 7.183353 2.389862 -0.316212 ESP Fit Center 9632 is at 6.795934 2.530871 -0.316212 ESP Fit Center 9633 is at 8.066081 1.715939 -0.723571 ESP Fit Center 9634 is at 7.738249 1.972779 -0.723571 ESP Fit Center 9635 is at 7.381848 2.188231 -0.723571 ESP Fit Center 9636 is at 7.002076 2.359152 -0.723571 ESP Fit Center 9637 is at 8.066081 -3.446932 -0.723571 ESP Fit Center 9638 is at 7.886183 1.681495 -1.116966 ESP Fit Center 9639 is at 7.550346 1.925495 -1.116966 ESP Fit Center 9640 is at 7.186575 2.125480 -1.116966 ESP Fit Center 9641 is at 7.886183 -3.412488 -1.116966 ESP Fit Center 9642 is at 7.628480 1.644463 -1.491079 ESP Fit Center 9643 is at 7.277434 1.868563 -1.491079 ESP Fit Center 9644 is at 7.628480 -3.375457 -1.491079 ESP Fit Center 9645 is at 7.946524 -3.106567 -1.491079 ESP Fit Center 9646 is at 7.670133 1.316839 -1.840850 ESP Fit Center 9647 is at 7.340306 1.563744 -1.840850 ESP Fit Center 9648 is at 7.340306 -3.294737 -1.840850 ESP Fit Center 9649 is at 7.670133 -3.047832 -1.840850 ESP Fit Center 9650 is at 7.630719 0.986094 -2.161549 ESP Fit Center 9651 is at 7.318270 1.252951 -2.161549 ESP Fit Center 9652 is at 6.967923 -3.198637 -2.161549 ESP Fit Center 9653 is at 7.318270 -2.983944 -2.161549 ESP Fit Center 9654 is at 7.630719 -2.717088 -2.161549 ESP Fit Center 9655 is at 7.521762 0.656997 -2.448839 ESP Fit Center 9656 is at 7.221906 0.943689 -2.448839 ESP Fit Center 9657 is at 6.494205 -3.066275 -2.448839 ESP Fit Center 9658 is at 6.875677 -2.903226 -2.448839 ESP Fit Center 9659 is at 7.221906 -2.674682 -2.448839 ESP Fit Center 9660 is at 7.521762 -2.387990 -2.448839 ESP Fit Center 9661 is at 7.586333 -0.060877 -2.698835 ESP Fit Center 9662 is at 7.379552 0.297279 -2.698835 ESP Fit Center 9663 is at 7.102824 0.604617 -2.698835 ESP Fit Center 9664 is at 6.768244 0.847703 -2.698835 ESP Fit Center 9665 is at 4.178705 -2.028272 -2.698835 ESP Fit Center 9666 is at 5.985910 -2.832892 -2.698835 ESP Fit Center 9667 is at 6.390436 -2.746907 -2.698835 ESP Fit Center 9668 is at 6.768244 -2.578696 -2.698835 ESP Fit Center 9669 is at 7.102824 -2.335610 -2.698835 ESP Fit Center 9670 is at 7.379552 -2.028272 -2.698835 ESP Fit Center 9671 is at 7.586333 -1.670116 -2.698835 ESP Fit Center 9672 is at 7.394805 -0.865497 -2.908156 ESP Fit Center 9673 is at 7.339752 -0.447329 -2.908156 ESP Fit Center 9674 is at 7.178346 -0.057658 -2.908156 ESP Fit Center 9675 is at 6.921584 0.276960 -2.908156 ESP Fit Center 9676 is at 4.636672 -2.007953 -2.908156 ESP Fit Center 9677 is at 4.971290 -2.264714 -2.908156 ESP Fit Center 9678 is at 5.360960 -2.426121 -2.908156 ESP Fit Center 9679 is at 5.779128 -2.481174 -2.908156 ESP Fit Center 9680 is at 6.197296 -2.426121 -2.908156 ESP Fit Center 9681 is at 6.586967 -2.264714 -2.908156 ESP Fit Center 9682 is at 6.921584 -2.007953 -2.908156 ESP Fit Center 9683 is at 7.178346 -1.673335 -2.908156 ESP Fit Center 9684 is at 7.339752 -1.283665 -2.908156 ESP Fit Center 9685 is at 7.010401 -0.865497 -3.073972 ESP Fit Center 9686 is at 6.936146 -0.444377 -3.073972 ESP Fit Center 9687 is at 6.722338 -0.074050 -3.073972 ESP Fit Center 9688 is at 5.163492 -1.931810 -3.073972 ESP Fit Center 9689 is at 5.565320 -2.078063 -3.073972 ESP Fit Center 9690 is at 5.992937 -2.078063 -3.073972 ESP Fit Center 9691 is at 6.394765 -1.931810 -3.073972 ESP Fit Center 9692 is at 6.722338 -1.656943 -3.073972 ESP Fit Center 9693 is at 6.936146 -1.286617 -3.073972 ESP Fit Center 9694 is at 6.609345 -0.865497 -3.194040 ESP Fit Center 9695 is at 6.498117 -0.450388 -3.194040 ESP Fit Center 9696 is at 5.364020 -1.584486 -3.194040 ESP Fit Center 9697 is at 5.779128 -1.695714 -3.194040 ESP Fit Center 9698 is at 6.194237 -1.584486 -3.194040 ESP Fit Center 9699 is at 6.498117 -1.280605 -3.194040 ESP Fit Center 9700 is at 6.197063 -0.865497 -3.266737 ESP Fit Center 9701 is at 5.988096 -1.227438 -3.266737 ESP Fit Center 9702 is at 1.855620 0.172861 2.255738 ESP Fit Center 9703 is at 1.230486 -0.188060 2.255738 ESP Fit Center 9704 is at 1.647242 -0.188060 2.255738 ESP Fit Center 9705 is at 1.028440 -0.538014 2.147461 ESP Fit Center 9706 is at 1.438864 -0.647987 2.147461 ESP Fit Center 9707 is at 1.849288 -0.538014 2.147461 ESP Fit Center 9708 is at 2.149740 -0.237563 2.147461 ESP Fit Center 9709 is at 0.838864 -0.866369 1.970660 ESP Fit Center 9710 is at 1.230486 -1.008908 1.970660 ESP Fit Center 9711 is at 1.647242 -1.008908 1.970660 ESP Fit Center 9712 is at 2.038864 -0.866369 1.970660 ESP Fit Center 9713 is at 2.358118 -0.598484 1.970660 ESP Fit Center 9714 is at 0.549225 -1.087470 1.730706 ESP Fit Center 9715 is at 0.922249 -1.280756 1.730706 ESP Fit Center 9716 is at 1.333587 -1.366233 1.730706 ESP Fit Center 9717 is at 1.752734 -1.337562 1.730706 ESP Fit Center 9718 is at 2.148602 -1.196871 1.730706 ESP Fit Center 9719 is at 0.519611 -1.419332 1.434889 ESP Fit Center 9720 is at 0.911575 -1.588409 1.434889 ESP Fit Center 9721 is at 1.331965 -1.662535 1.434889 ESP Fit Center 9722 is at 1.758118 -1.637715 1.434889 ESP Fit Center 9723 is at 2.167059 -1.515285 1.434889 ESP Fit Center 9724 is at 0.523522 -1.693191 1.092199 ESP Fit Center 9725 is at 0.917893 -1.839249 1.092199 ESP Fit Center 9726 is at 1.333592 -1.902932 1.092199 ESP Fit Center 9727 is at 1.753601 -1.881632 1.092199 ESP Fit Center 9728 is at 2.160725 -1.776220 1.092199 ESP Fit Center 9729 is at 0.311233 -1.780253 0.713047 ESP Fit Center 9730 is at 0.701240 -1.958364 0.713047 ESP Fit Center 9731 is at 1.117907 -2.059446 0.713047 ESP Fit Center 9732 is at 1.546174 -2.079847 0.713047 ESP Fit Center 9733 is at 1.970562 -2.018829 0.713047 ESP Fit Center 9734 is at 0.509934 -2.000478 0.308955 ESP Fit Center 9735 is at 0.912927 -2.131419 0.308955 ESP Fit Center 9736 is at 1.332824 -2.188298 0.308955 ESP Fit Center 9737 is at 1.756130 -2.169287 0.308955 ESP Fit Center 9738 is at 2.169238 -2.074998 0.308955 ESP Fit Center 9739 is at 0.618016 -2.082401 -0.107801 ESP Fit Center 9740 is at 1.022109 -2.190678 -0.107801 ESP Fit Center 9741 is at 1.438864 -2.227139 -0.107801 ESP Fit Center 9742 is at 1.855620 -2.190678 -0.107801 ESP Fit Center 9743 is at 2.259713 -2.082401 -0.107801 ESP Fit Center 9744 is at 0.912927 -2.131419 -0.524557 ESP Fit Center 9745 is at 1.332824 -2.188298 -0.524557 ESP Fit Center 9746 is at 1.756130 -2.169287 -0.524557 ESP Fit Center 9747 is at 2.169238 -2.074998 -0.524557 ESP Fit Center 9748 is at 1.117907 -2.059446 -0.928649 ESP Fit Center 9749 is at 1.546174 -2.079847 -0.928649 ESP Fit Center 9750 is at 1.970562 -2.018829 -0.928649 ESP Fit Center 9751 is at 2.375734 -1.878598 -0.928649 ESP Fit Center 9752 is at 1.333592 -1.902932 -1.307801 ESP Fit Center 9753 is at 1.753601 -1.881632 -1.307801 ESP Fit Center 9754 is at 2.160725 -1.776220 -1.307801 ESP Fit Center 9755 is at 1.758118 -1.637715 -1.650491 ESP Fit Center 9756 is at 2.167059 -1.515285 -1.650491 ESP Fit Center 9757 is at 1.447082 -1.280545 -2.418339 ESP Fit Center 9758 is at 1.852254 -1.140314 -2.418339 ESP Fit Center 9759 is at 2.223565 -0.925938 -2.418339 ESP Fit Center 9760 is at 0.000042 2.777196 -2.797490 ESP Fit Center 9761 is at -0.356854 2.554741 -2.797490 ESP Fit Center 9762 is at 1.637245 -1.037937 -2.797490 ESP Fit Center 9763 is at 2.014815 -0.852729 -2.797490 ESP Fit Center 9764 is at 2.347375 -0.595309 -2.797490 ESP Fit Center 9765 is at 2.621309 -0.276214 -2.797490 ESP Fit Center 9766 is at 1.234637 2.721720 -3.140180 ESP Fit Center 9767 is at 0.808484 2.746541 -3.140180 ESP Fit Center 9768 is at 0.388094 2.672415 -3.140180 ESP Fit Center 9769 is at -0.003869 2.503338 -3.140180 ESP Fit Center 9770 is at -0.346276 2.248426 -3.140180 ESP Fit Center 9771 is at 1.234637 -0.899431 -3.140180 ESP Fit Center 9772 is at 1.643579 -0.777002 -3.140180 ESP Fit Center 9773 is at 2.013264 -0.563564 -3.140180 ESP Fit Center 9774 is at 2.323762 -0.270625 -3.140180 ESP Fit Center 9775 is at 2.558334 0.086024 -3.140180 ESP Fit Center 9776 is at 1.229254 2.421568 -3.435997 ESP Fit Center 9777 is at 0.810107 2.450239 -3.435997 ESP Fit Center 9778 is at 0.398769 2.364761 -3.435997 ESP Fit Center 9779 is at 0.025745 2.171476 -3.435997 ESP Fit Center 9780 is at -0.281298 1.884718 -3.435997 ESP Fit Center 9781 is at 1.229254 -0.599279 -3.435997 ESP Fit Center 9782 is at 1.625122 -0.458587 -3.435997 ESP Fit Center 9783 is at 1.968352 -0.216309 -3.435997 ESP Fit Center 9784 is at 2.233489 0.109588 -3.435997 ESP Fit Center 9785 is at 2.400867 0.494932 -3.435997 ESP Fit Center 9786 is at 2.115384 0.911145 -3.675951 ESP Fit Center 9787 is at 1.515384 1.950375 -3.675951 ESP Fit Center 9788 is at 1.123762 2.092914 -3.675951 ESP Fit Center 9789 is at 0.707006 2.092914 -3.675951 ESP Fit Center 9790 is at 0.315384 1.950375 -3.675951 ESP Fit Center 9791 is at -0.003869 1.682490 -3.675951 ESP Fit Center 9792 is at 1.123762 -0.270625 -3.675951 ESP Fit Center 9793 is at 1.515384 -0.128086 -3.675951 ESP Fit Center 9794 is at 1.834637 0.139800 -3.675951 ESP Fit Center 9795 is at 2.043015 0.500720 -3.675951 ESP Fit Center 9796 is at 1.736232 0.911145 -3.852752 ESP Fit Center 9797 is at 1.626260 1.321569 -3.852752 ESP Fit Center 9798 is at 1.325808 1.622020 -3.852752 ESP Fit Center 9799 is at 0.915384 1.731993 -3.852752 ESP Fit Center 9800 is at 0.504960 1.622020 -3.852752 ESP Fit Center 9801 is at 0.204509 1.321569 -3.852752 ESP Fit Center 9802 is at 0.915384 0.090296 -3.852752 ESP Fit Center 9803 is at 1.325808 0.200269 -3.852752 ESP Fit Center 9804 is at 1.626260 0.500720 -3.852752 ESP Fit Center 9805 is at 1.332140 0.911145 -3.961029 ESP Fit Center 9806 is at 1.123762 1.272066 -3.961029 ESP Fit Center 9807 is at 0.707006 1.272066 -3.961029 ESP Fit Center 9808 is at 0.498628 0.911145 -3.961029 ESP Fit Center 9809 is at 0.707006 0.550224 -3.961029 ESP Fit Center 9810 is at 1.123762 0.550224 -3.961029 ESP Fit Center 9811 is at 0.915384 0.911145 -3.997490 ESP Fit Center 9812 is at 0.725438 4.928735 0.906948 ESP Fit Center 9813 is at 0.333475 4.759658 0.906948 ESP Fit Center 9814 is at -0.008932 4.504746 0.906948 ESP Fit Center 9815 is at 1.567465 5.221958 0.564257 ESP Fit Center 9816 is at 1.147456 5.243258 0.564257 ESP Fit Center 9817 is at 0.731756 5.179575 0.564257 ESP Fit Center 9818 is at 0.337386 5.033517 0.564257 ESP Fit Center 9819 is at -0.019510 4.811061 0.564257 ESP Fit Center 9820 is at -0.324321 4.521317 0.564257 ESP Fit Center 9821 is at -0.564567 4.176146 0.564257 ESP Fit Center 9822 is at 1.784426 5.359155 0.185106 ESP Fit Center 9823 is at 1.360038 5.420173 0.185106 ESP Fit Center 9824 is at 0.931771 5.399772 0.185106 ESP Fit Center 9825 is at 0.515104 5.298690 0.185106 ESP Fit Center 9826 is at 0.125097 5.120579 0.185106 ESP Fit Center 9827 is at -0.224155 4.871878 0.185106 ESP Fit Center 9828 is at -0.520028 4.561576 0.185106 ESP Fit Center 9829 is at -0.751829 4.200886 0.185106 ESP Fit Center 9830 is at 1.983102 5.415324 -0.218987 ESP Fit Center 9831 is at 1.569993 5.509613 -0.218987 ESP Fit Center 9832 is at 1.146688 5.528624 -0.218987 ESP Fit Center 9833 is at 0.726791 5.471745 -0.218987 ESP Fit Center 9834 is at 0.323798 5.340804 -0.218987 ESP Fit Center 9835 is at -0.049338 5.140011 -0.218987 ESP Fit Center 9836 is at -0.380625 4.875819 -0.218987 ESP Fit Center 9837 is at -0.659415 4.556718 -0.218987 ESP Fit Center 9838 is at -0.876747 4.192966 -0.218987 ESP Fit Center 9839 is at 2.073576 5.422727 -0.635743 ESP Fit Center 9840 is at 1.669484 5.531004 -0.635743 ESP Fit Center 9841 is at 1.252728 5.567465 -0.635743 ESP Fit Center 9842 is at 0.835972 5.531004 -0.635743 ESP Fit Center 9843 is at 0.431880 5.422727 -0.635743 ESP Fit Center 9844 is at 0.052728 5.245926 -0.635743 ESP Fit Center 9845 is at -0.289962 5.005972 -0.635743 ESP Fit Center 9846 is at -0.585779 4.710155 -0.635743 ESP Fit Center 9847 is at -0.825733 4.367465 -0.635743 ESP Fit Center 9848 is at 2.372735 5.248787 -1.052498 ESP Fit Center 9849 is at 1.983102 5.415324 -1.052498 ESP Fit Center 9850 is at 1.569993 5.509613 -1.052498 ESP Fit Center 9851 is at 1.146688 5.528624 -1.052498 ESP Fit Center 9852 is at 0.726791 5.471745 -1.052498 ESP Fit Center 9853 is at 0.323798 5.340804 -1.052498 ESP Fit Center 9854 is at -0.049338 5.140011 -1.052498 ESP Fit Center 9855 is at -0.380625 4.875819 -1.052498 ESP Fit Center 9856 is at -0.659415 4.556718 -1.052498 ESP Fit Center 9857 is at -0.876747 4.192966 -1.052498 ESP Fit Center 9858 is at 2.189598 5.218924 -1.456591 ESP Fit Center 9859 is at 1.784426 5.359155 -1.456591 ESP Fit Center 9860 is at 1.360038 5.420173 -1.456591 ESP Fit Center 9861 is at 0.931771 5.399772 -1.456591 ESP Fit Center 9862 is at 0.515104 5.298690 -1.456591 ESP Fit Center 9863 is at 0.125097 5.120579 -1.456591 ESP Fit Center 9864 is at -0.224155 4.871878 -1.456591 ESP Fit Center 9865 is at -0.520028 4.561576 -1.456591 ESP Fit Center 9866 is at -0.751829 4.200886 -1.456591 ESP Fit Center 9867 is at -0.911180 3.802846 -1.456591 ESP Fit Center 9868 is at 2.352159 4.931339 -1.835743 ESP Fit Center 9869 is at 1.974588 5.116546 -1.835743 ESP Fit Center 9870 is at 1.567465 5.221958 -1.835743 ESP Fit Center 9871 is at 1.147456 5.243258 -1.835743 ESP Fit Center 9872 is at 0.731756 5.179575 -1.835743 ESP Fit Center 9873 is at 0.337386 5.033517 -1.835743 ESP Fit Center 9874 is at -0.019510 4.811061 -1.835743 ESP Fit Center 9875 is at -0.324321 4.521317 -1.835743 ESP Fit Center 9876 is at -0.564567 4.176146 -1.835743 ESP Fit Center 9877 is at -0.730413 3.789680 -1.835743 ESP Fit Center 9878 is at 1.980923 4.855611 -2.178433 ESP Fit Center 9879 is at 1.571981 4.978041 -2.178433 ESP Fit Center 9880 is at 1.145828 5.002861 -2.178433 ESP Fit Center 9881 is at 0.725438 4.928735 -2.178433 ESP Fit Center 9882 is at 0.333475 4.759658 -2.178433 ESP Fit Center 9883 is at -0.008932 4.504746 -2.178433 ESP Fit Center 9884 is at -0.283322 4.177741 -2.178433 ESP Fit Center 9885 is at -0.474903 3.796271 -2.178433 ESP Fit Center 9886 is at -0.573347 3.380903 -2.178433 ESP Fit Center 9887 is at 1.962466 4.537197 -2.474249 ESP Fit Center 9888 is at 1.566598 4.677888 -2.474249 ESP Fit Center 9889 is at 1.147451 4.706559 -2.474249 ESP Fit Center 9890 is at 0.736112 4.621082 -2.474249 ESP Fit Center 9891 is at 0.363089 4.427796 -2.474249 ESP Fit Center 9892 is at 0.056046 4.141038 -2.474249 ESP Fit Center 9893 is at -0.162245 3.782074 -2.474249 ESP Fit Center 9894 is at -0.275594 3.377528 -2.474249 ESP Fit Center 9895 is at 1.852728 4.206695 -2.714204 ESP Fit Center 9896 is at 1.461106 4.349234 -2.714204 ESP Fit Center 9897 is at 1.044350 4.349234 -2.714204 ESP Fit Center 9898 is at 0.652728 4.206695 -2.714204 ESP Fit Center 9899 is at 0.333475 3.938810 -2.714204 ESP Fit Center 9900 is at 0.125097 3.577889 -2.714204 ESP Fit Center 9901 is at 0.052728 3.167465 -2.714204 ESP Fit Center 9902 is at 1.663152 3.878340 -2.891005 ESP Fit Center 9903 is at 1.252728 3.988313 -2.891005 ESP Fit Center 9904 is at 0.842304 3.878340 -2.891005 ESP Fit Center 9905 is at 0.541852 3.577889 -2.891005 ESP Fit Center 9906 is at 0.431880 3.167465 -2.891005 ESP Fit Center 9907 is at 1.461106 3.528386 -2.999281 ESP Fit Center 9908 is at 1.044350 3.528386 -2.999281 ESP Fit Center 9909 is at 0.835972 3.167465 -2.999281 ESP Fit Center 9910 is at 1.252728 3.167465 -3.035743 ESP Fit Center 9911 is at 1.753508 2.473650 3.283786 ESP Fit Center 9912 is at 2.170264 2.473650 3.247325 ESP Fit Center 9913 is at 1.961886 2.834571 3.247325 ESP Fit Center 9914 is at 1.545131 2.834571 3.247325 ESP Fit Center 9915 is at 1.336753 2.473650 3.247325 ESP Fit Center 9916 is at 1.545131 2.112729 3.247325 ESP Fit Center 9917 is at 1.961886 2.112729 3.247325 ESP Fit Center 9918 is at 2.574357 2.473650 3.139048 ESP Fit Center 9919 is at 2.464384 2.884075 3.139048 ESP Fit Center 9920 is at 2.163933 3.184526 3.139048 ESP Fit Center 9921 is at 1.753508 3.294499 3.139048 ESP Fit Center 9922 is at 1.343084 3.184526 3.139048 ESP Fit Center 9923 is at 1.042633 2.884075 3.139048 ESP Fit Center 9924 is at 0.932660 2.473650 3.139048 ESP Fit Center 9925 is at 1.042633 2.063226 3.139048 ESP Fit Center 9926 is at 1.343084 1.762775 3.139048 ESP Fit Center 9927 is at 1.753508 1.652802 3.139048 ESP Fit Center 9928 is at 2.163933 1.762775 3.139048 ESP Fit Center 9929 is at 2.464384 2.063226 3.139048 ESP Fit Center 9930 is at 2.953508 2.473650 2.962247 ESP Fit Center 9931 is at 2.881140 2.884075 2.962247 ESP Fit Center 9932 is at 2.672762 3.244996 2.962247 ESP Fit Center 9933 is at 2.353508 3.512881 2.962247 ESP Fit Center 9934 is at 1.961886 3.655420 2.962247 ESP Fit Center 9935 is at 1.545131 3.655420 2.962247 ESP Fit Center 9936 is at 1.153508 3.512881 2.962247 ESP Fit Center 9937 is at 0.834255 3.244996 2.962247 ESP Fit Center 9938 is at 0.625877 2.884075 2.962247 ESP Fit Center 9939 is at 0.553508 2.473650 2.962247 ESP Fit Center 9940 is at 0.625877 2.063226 2.962247 ESP Fit Center 9941 is at 0.834255 1.702305 2.962247 ESP Fit Center 9942 is at 1.153508 1.434420 2.962247 ESP Fit Center 9943 is at 1.545131 1.291881 2.962247 ESP Fit Center 9944 is at 1.961886 1.291881 2.962247 ESP Fit Center 9945 is at 2.353508 1.434420 2.962247 ESP Fit Center 9946 is at 3.071613 3.275207 2.722293 ESP Fit Center 9947 is at 2.806477 3.601104 2.722293 ESP Fit Center 9948 is at 2.463246 3.843382 2.722293 ESP Fit Center 9949 is at 2.067378 3.984074 2.722293 ESP Fit Center 9950 is at 1.648232 4.012744 2.722293 ESP Fit Center 9951 is at 1.236893 3.927267 2.722293 ESP Fit Center 9952 is at 0.863869 3.733982 2.722293 ESP Fit Center 9953 is at 0.556826 3.447224 2.722293 ESP Fit Center 9954 is at 0.338536 3.088260 2.722293 ESP Fit Center 9955 is at 1.236893 1.020034 2.722293 ESP Fit Center 9956 is at 1.648232 0.934557 2.722293 ESP Fit Center 9957 is at 2.067378 0.963227 2.722293 ESP Fit Center 9958 is at 3.396458 3.298771 2.426476 ESP Fit Center 9959 is at 3.161886 3.655420 2.426476 ESP Fit Center 9960 is at 2.851389 3.948359 2.426476 ESP Fit Center 9961 is at 2.481704 4.161797 2.426476 ESP Fit Center 9962 is at 2.072762 4.284226 2.426476 ESP Fit Center 9963 is at 1.646609 4.309047 2.426476 ESP Fit Center 9964 is at 1.226219 4.234920 2.426476 ESP Fit Center 9965 is at 0.834255 4.065844 2.426476 ESP Fit Center 9966 is at 0.491849 3.810932 2.426476 ESP Fit Center 9967 is at 0.217459 3.483926 2.426476 ESP Fit Center 9968 is at 1.646609 0.638254 2.426476 ESP Fit Center 9969 is at 2.072762 0.663075 2.426476 ESP Fit Center 9970 is at 3.459433 3.661009 2.083786 ESP Fit Center 9971 is at 3.185499 3.980104 2.083786 ESP Fit Center 9972 is at 2.852940 4.237524 2.083786 ESP Fit Center 9973 is at 2.475369 4.422732 2.083786 ESP Fit Center 9974 is at 2.068245 4.528143 2.083786 ESP Fit Center 9975 is at 1.648236 4.549444 2.083786 ESP Fit Center 9976 is at 1.232537 4.485761 2.083786 ESP Fit Center 9977 is at 0.838166 4.339702 2.083786 ESP Fit Center 9978 is at 0.481270 4.117247 2.083786 ESP Fit Center 9979 is at 0.176459 3.827503 2.083786 ESP Fit Center 9980 is at 3.061689 4.310733 1.704635 ESP Fit Center 9981 is at 2.690378 4.525109 1.704635 ESP Fit Center 9982 is at 2.285207 4.665340 1.704635 ESP Fit Center 9983 is at 1.860818 4.726358 1.704635 ESP Fit Center 9984 is at 1.432551 4.705957 1.704635 ESP Fit Center 9985 is at 1.015884 4.604875 1.704635 ESP Fit Center 9986 is at 0.625877 4.426765 1.704635 ESP Fit Center 9987 is at 0.276626 4.178064 1.704635 ESP Fit Center 9988 is at -0.019247 3.867761 1.704635 ESP Fit Center 9989 is at 5.297683 2.073659 -2.966476 ESP Fit Center 9990 is at 5.255137 2.492050 -2.966476 ESP Fit Center 9991 is at 5.129240 2.893312 -2.966476 ESP Fit Center 9992 is at 4.925147 3.261017 -2.966476 ESP Fit Center 9993 is at 2.698251 0.061548 -2.966476 ESP Fit Center 9994 is at 5.057729 2.073659 -3.309167 ESP Fit Center 9995 is at 5.008172 2.497648 -3.309167 ESP Fit Center 9996 is at 4.862172 2.898779 -3.309167 ESP Fit Center 9997 is at 4.627600 3.255428 -3.309167 ESP Fit Center 9998 is at 4.317102 3.548368 -3.309167 ESP Fit Center 9999 is at 3.947417 3.761805 -3.309167 ESP Fit Center **** is at 3.538475 3.884234 -3.309167 ESP Fit Center **** is at 3.112323 3.909055 -3.309167 ESP Fit Center **** is at 2.691933 3.834929 -3.309167 ESP Fit Center **** is at 2.299969 3.665852 -3.309167 ESP Fit Center **** is at 1.957562 3.410940 -3.309167 ESP Fit Center **** is at 1.683172 3.083935 -3.309167 ESP Fit Center **** is at 1.491591 2.702465 -3.309167 ESP Fit Center **** is at 2.691933 0.312389 -3.309167 ESP Fit Center **** is at 4.761912 2.073659 -3.604983 ESP Fit Center **** is at 4.704705 2.489872 -3.604983 ESP Fit Center **** is at 4.537327 2.875216 -3.604983 ESP Fit Center **** is at 4.272190 3.201112 -3.604983 ESP Fit Center **** is at 3.928960 3.443391 -3.604983 ESP Fit Center **** is at 3.533092 3.584082 -3.604983 ESP Fit Center **** is at 3.113945 3.612753 -3.604983 ESP Fit Center **** is at 2.702607 3.527276 -3.604983 ESP Fit Center **** is at 2.329583 3.333990 -3.604983 ESP Fit Center **** is at 2.022540 3.047232 -3.604983 ESP Fit Center **** is at 1.804249 2.688268 -3.604983 ESP Fit Center **** is at 1.690901 2.283722 -3.604983 ESP Fit Center **** is at 2.329583 0.813327 -3.604983 ESP Fit Center **** is at 2.702607 0.620042 -3.604983 ESP Fit Center **** is at 3.113945 0.534565 -3.604983 ESP Fit Center **** is at 4.704705 1.657446 -3.604983 ESP Fit Center **** is at 4.419222 2.073659 -3.844937 ESP Fit Center **** is at 4.346853 2.484083 -3.844937 ESP Fit Center **** is at 4.138475 2.845004 -3.844937 ESP Fit Center **** is at 3.819222 3.112889 -3.844937 ESP Fit Center **** is at 3.427600 3.255428 -3.844937 ESP Fit Center **** is at 3.010844 3.255428 -3.844937 ESP Fit Center **** is at 2.619222 3.112889 -3.844937 ESP Fit Center **** is at 2.299969 2.845004 -3.844937 ESP Fit Center **** is at 2.091591 2.484083 -3.844937 ESP Fit Center **** is at 2.019222 2.073659 -3.844937 ESP Fit Center **** is at 2.091591 1.663235 -3.844937 ESP Fit Center **** is at 2.299969 1.302314 -3.844937 ESP Fit Center **** is at 2.619222 1.034428 -3.844937 ESP Fit Center **** is at 3.010844 0.891889 -3.844937 ESP Fit Center **** is at 3.427600 0.891889 -3.844937 ESP Fit Center **** is at 3.819222 1.034428 -3.844937 ESP Fit Center **** is at 4.138475 1.302314 -3.844937 ESP Fit Center **** is at 4.346853 1.663235 -3.844937 ESP Fit Center **** is at 4.040071 2.073659 -4.021739 ESP Fit Center **** is at 3.930098 2.484083 -4.021739 ESP Fit Center **** is at 3.629646 2.784534 -4.021739 ESP Fit Center **** is at 3.219222 2.894507 -4.021739 ESP Fit Center **** is at 2.808798 2.784534 -4.021739 ESP Fit Center **** is at 2.508347 2.484083 -4.021739 ESP Fit Center **** is at 2.398374 2.073659 -4.021739 ESP Fit Center **** is at 2.508347 1.663235 -4.021739 ESP Fit Center **** is at 2.808798 1.362783 -4.021739 ESP Fit Center **** is at 3.219222 1.252810 -4.021739 ESP Fit Center **** is at 3.629646 1.362783 -4.021739 ESP Fit Center **** is at 3.930098 1.663235 -4.021739 ESP Fit Center **** is at 3.635978 2.073659 -4.130015 ESP Fit Center **** is at 3.427600 2.434580 -4.130015 ESP Fit Center **** is at 3.010844 2.434580 -4.130015 ESP Fit Center **** is at 2.802467 2.073659 -4.130015 ESP Fit Center **** is at 3.010844 1.712738 -4.130015 ESP Fit Center **** is at 3.427600 1.712738 -4.130015 ESP Fit Center **** is at 3.219222 2.073659 -4.166476 ESP Fit Center **** is at 4.058380 3.957138 1.707818 ESP Fit Center **** is at 3.647956 4.067110 1.707818 ESP Fit Center **** is at 4.567210 4.017607 1.531016 ESP Fit Center **** is at 4.247956 4.285493 1.531016 ESP Fit Center **** is at 3.856334 4.428031 1.531016 ESP Fit Center **** is at 3.439578 4.428031 1.531016 ESP Fit Center **** is at 4.966061 4.047819 1.291062 ESP Fit Center **** is at 4.700924 4.373716 1.291062 ESP Fit Center **** is at 4.357694 4.615994 1.291062 ESP Fit Center **** is at 3.961826 4.756686 1.291062 ESP Fit Center **** is at 3.542679 4.785356 1.291062 ESP Fit Center **** is at 3.131341 4.699879 1.291062 ESP Fit Center **** is at 5.290906 4.071382 0.995246 ESP Fit Center **** is at 5.056334 4.428031 0.995246 ESP Fit Center **** is at 4.745836 4.720971 0.995246 ESP Fit Center **** is at 4.376151 4.934409 0.995246 ESP Fit Center **** is at 3.967210 5.056838 0.995246 ESP Fit Center **** is at 3.541057 5.081658 0.995246 ESP Fit Center **** is at 3.120667 5.007532 0.995246 ESP Fit Center **** is at 5.557974 4.065915 0.652555 ESP Fit Center **** is at 5.353881 4.433621 0.652555 ESP Fit Center **** is at 5.079947 4.752716 0.652555 ESP Fit Center **** is at 4.747387 5.010136 0.652555 ESP Fit Center **** is at 4.369817 5.195343 0.652555 ESP Fit Center **** is at 3.962693 5.300755 0.652555 ESP Fit Center **** is at 3.542684 5.322055 0.652555 ESP Fit Center **** is at 3.126985 5.258373 0.652555 ESP Fit Center **** is at 2.732614 5.112314 0.652555 ESP Fit Center **** is at 5.862463 3.673073 0.273404 ESP Fit Center **** is at 5.741669 4.084458 0.273404 ESP Fit Center **** is at 5.545204 4.465549 0.273404 ESP Fit Center **** is at 5.280166 4.802571 0.273404 ESP Fit Center **** is at 4.956137 5.083345 0.273404 ESP Fit Center **** is at 4.584826 5.297721 0.273404 ESP Fit Center **** is at 4.179654 5.437952 0.273404 ESP Fit Center **** is at 3.755266 5.498970 0.273404 ESP Fit Center **** is at 3.326999 5.478569 0.273404 ESP Fit Center **** is at 2.910332 5.377487 0.273404 ESP Fit Center **** is at 2.520325 5.199377 0.273404 ESP Fit Center **** is at 5.973512 3.668288 -0.130689 ESP Fit Center **** is at 5.860783 4.076750 -0.130689 ESP Fit Center **** is at 5.676933 4.458519 -0.130689 ESP Fit Center **** is at 5.427870 4.801326 -0.130689 ESP Fit Center **** is at 5.121598 5.094151 -0.130689 ESP Fit Center **** is at 4.767963 5.327584 -0.130689 ESP Fit Center **** is at 4.378330 5.494121 -0.130689 ESP Fit Center **** is at 3.965222 5.588410 -0.130689 ESP Fit Center **** is at 3.541916 5.607421 -0.130689 ESP Fit Center **** is at 3.122019 5.550542 -0.130689 ESP Fit Center **** is at 2.719026 5.419601 -0.130689 ESP Fit Center **** is at 6.011495 3.663018 -0.547445 ESP Fit Center **** is at 5.903218 4.067110 -0.547445 ESP Fit Center **** is at 5.726417 4.446262 -0.547445 ESP Fit Center **** is at 5.486463 4.788952 -0.547445 ESP Fit Center **** is at 5.190646 5.084769 -0.547445 ESP Fit Center **** is at 4.847956 5.324723 -0.547445 ESP Fit Center **** is at 4.468805 5.501524 -0.547445 ESP Fit Center **** is at 4.064712 5.609801 -0.547445 ESP Fit Center **** is at 3.647956 5.646262 -0.547445 ESP Fit Center **** is at 3.231201 5.609801 -0.547445 ESP Fit Center **** is at 2.827108 5.501524 -0.547445 ESP Fit Center **** is at 2.447956 5.324723 -0.547445 ESP Fit Center **** is at 5.973512 3.668288 -0.964200 ESP Fit Center **** is at 5.860783 4.076750 -0.964200 ESP Fit Center **** is at 5.676933 4.458519 -0.964200 ESP Fit Center **** is at 5.427870 4.801326 -0.964200 ESP Fit Center **** is at 5.121598 5.094151 -0.964200 ESP Fit Center **** is at 4.767963 5.327584 -0.964200 ESP Fit Center **** is at 4.378330 5.494121 -0.964200 ESP Fit Center **** is at 3.965222 5.588410 -0.964200 ESP Fit Center **** is at 3.541916 5.607421 -0.964200 ESP Fit Center **** is at 3.122019 5.550542 -0.964200 ESP Fit Center **** is at 2.719026 5.419601 -0.964200 ESP Fit Center **** is at 5.862463 3.673073 -1.368293 ESP Fit Center **** is at 5.741669 4.084458 -1.368293 ESP Fit Center **** is at 5.545204 4.465549 -1.368293 ESP Fit Center **** is at 5.280166 4.802571 -1.368293 ESP Fit Center **** is at 4.956137 5.083345 -1.368293 ESP Fit Center **** is at 4.584826 5.297721 -1.368293 ESP Fit Center **** is at 4.179654 5.437952 -1.368293 ESP Fit Center **** is at 3.755266 5.498970 -1.368293 ESP Fit Center **** is at 3.326999 5.478569 -1.368293 ESP Fit Center **** is at 2.910332 5.377487 -1.368293 ESP Fit Center **** is at 2.520325 5.199377 -1.368293 ESP Fit Center **** is at 5.683871 3.664653 -1.747445 ESP Fit Center **** is at 5.557974 4.065915 -1.747445 ESP Fit Center **** is at 5.353881 4.433621 -1.747445 ESP Fit Center **** is at 5.079947 4.752716 -1.747445 ESP Fit Center **** is at 4.747387 5.010136 -1.747445 ESP Fit Center **** is at 4.369817 5.195343 -1.747445 ESP Fit Center **** is at 3.962693 5.300755 -1.747445 ESP Fit Center **** is at 3.542684 5.322055 -1.747445 ESP Fit Center **** is at 3.126985 5.258373 -1.747445 ESP Fit Center **** is at 2.732614 5.112314 -1.747445 ESP Fit Center **** is at 5.290906 4.071382 -2.090135 ESP Fit Center **** is at 5.056334 4.428031 -2.090135 ESP Fit Center **** is at 4.745836 4.720971 -2.090135 ESP Fit Center **** is at 4.376151 4.934409 -2.090135 ESP Fit Center **** is at 3.967210 5.056838 -2.090135 ESP Fit Center **** is at 3.541057 5.081658 -2.090135 ESP Fit Center **** is at 3.120667 5.007532 -2.090135 ESP Fit Center **** is at 4.966061 4.047819 -2.385951 ESP Fit Center **** is at 4.700924 4.373716 -2.385951 ESP Fit Center **** is at 4.357694 4.615994 -2.385951 ESP Fit Center **** is at 3.961826 4.756686 -2.385951 ESP Fit Center 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**** is at 9.814037 -0.858317 1.037044 ESP Fit Center **** is at 9.781948 -0.450579 1.037044 ESP Fit Center **** is at 9.686469 -0.052880 1.037044 ESP Fit Center **** is at 9.529952 0.324985 1.037044 ESP Fit Center **** is at 9.316250 0.673714 1.037044 ESP Fit Center **** is at 9.050627 0.984719 1.037044 ESP Fit Center **** is at 8.739622 1.250343 1.037044 ESP Fit Center **** is at 8.739622 -2.966976 1.037044 ESP Fit Center **** is at 9.050627 -2.701353 1.037044 ESP Fit Center **** is at 9.316250 -2.390348 1.037044 ESP Fit Center **** is at 9.529952 -2.041619 1.037044 ESP Fit Center **** is at 9.686469 -1.663753 1.037044 ESP Fit Center **** is at 9.781948 -1.266055 1.037044 ESP Fit Center **** is at 9.937389 -0.858317 0.637148 ESP Fit Center **** is at 9.905397 -0.441615 0.637148 ESP Fit Center **** is at 9.810170 -0.034680 0.637148 ESP Fit Center **** is at 9.653942 0.352949 0.637148 ESP Fit Center **** is at 9.440373 0.712187 0.637148 ESP Fit Center **** is at 9.174469 1.034614 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is at 9.597582 -0.448512 -1.385910 ESP Fit Center **** is at 9.493947 -0.050496 -1.385910 ESP Fit Center **** is at 9.324537 0.324281 -1.385910 ESP Fit Center **** is at 9.094227 0.665036 -1.385910 ESP Fit Center **** is at 8.809642 0.961967 -1.385910 ESP Fit Center **** is at 8.478968 1.206532 -1.385910 ESP Fit Center **** is at 8.111720 1.391695 -1.385910 ESP Fit Center **** is at 8.111720 -3.108328 -1.385910 ESP Fit Center **** is at 8.478968 -2.923165 -1.385910 ESP Fit Center **** is at 8.809642 -2.678600 -1.385910 ESP Fit Center **** is at 9.094227 -2.381669 -1.385910 ESP Fit Center **** is at 9.324537 -2.040914 -1.385910 ESP Fit Center **** is at 9.493947 -1.666138 -1.385910 ESP Fit Center **** is at 9.597582 -1.268122 -1.385910 ESP Fit Center **** is at 9.396719 -0.858317 -1.731682 ESP Fit Center **** is at 9.357158 -0.444022 -1.731682 ESP Fit Center **** is at 9.239907 -0.044700 -1.731682 ESP Fit Center **** is at 9.049203 0.325215 -1.731682 ESP Fit Center **** is at 8.791937 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Fit Center **** is at 7.922334 -0.445659 -2.661514 ESP Fit Center **** is at 7.922334 -1.270974 -2.661514 ESP Fit Center **** is at 3.723133 -3.055851 2.308724 ESP Fit Center **** is at 3.973795 -3.382520 2.308724 ESP Fit Center **** is at 4.300463 -3.633181 2.308724 ESP Fit Center **** is at 4.680877 -3.790754 2.308724 ESP Fit Center **** is at 5.089111 -3.844499 2.308724 ESP Fit Center **** is at 3.284321 -2.875307 2.047801 ESP Fit Center **** is at 3.457241 -3.249067 2.047801 ESP Fit Center **** is at 3.706465 -3.576915 2.047801 ESP Fit Center **** is at 4.020340 -3.843523 2.047801 ESP Fit Center **** is at 4.384189 -4.036424 2.047801 ESP Fit Center **** is at 4.781000 -4.146598 2.047801 ESP Fit Center **** is at 5.192218 -4.168893 2.047801 ESP Fit Center **** is at 2.988658 -2.883951 1.741027 ESP Fit Center **** is at 3.143337 -3.270319 1.741027 ESP Fit Center **** is at 3.368340 -3.620432 1.741027 ESP Fit Center **** is at 3.655537 -3.921635 1.741027 ESP Fit Center **** is at 3.994547 -4.163043 1.741027 ESP Fit Center **** is at 4.373118 -4.335931 1.741027 ESP Fit Center **** is at 4.777566 -4.434049 1.741027 ESP Fit Center **** is at 2.672976 -2.472846 1.395256 ESP Fit Center **** is at 2.742484 -2.878217 1.395256 ESP Fit Center **** is at 2.879500 -3.266010 1.395256 ESP Fit Center **** is at 3.080082 -3.625069 1.395256 ESP Fit Center **** is at 3.338461 -3.945065 1.395256 ESP Fit Center **** is at 3.647203 -4.216792 1.395256 ESP Fit Center **** is at 3.997425 -4.432433 1.395256 ESP Fit Center **** is at 4.379054 -4.585784 1.395256 ESP Fit Center **** is at 4.781110 -4.672434 1.395256 ESP Fit Center **** is at 2.482665 -2.267203 1.018210 ESP Fit Center **** is at 2.514755 -2.674941 1.018210 ESP Fit Center **** is at 2.610233 -3.072639 1.018210 ESP Fit Center **** is at 2.766751 -3.450505 1.018210 ESP Fit Center **** is at 2.980452 -3.799234 1.018210 ESP Fit Center **** is at 3.246075 -4.110239 1.018210 ESP Fit Center **** is at 3.557081 -4.375862 1.018210 ESP Fit Center **** is at 3.905809 -4.589564 1.018210 ESP Fit Center **** is at 4.283675 -4.746081 1.018210 ESP Fit Center **** is at 2.367323 -2.058239 0.618314 ESP Fit Center **** is at 2.367323 -2.476167 0.618314 ESP Fit Center **** is at 2.431119 -2.889197 0.618314 ESP Fit Center **** is at 2.557217 -3.287648 0.618314 ESP Fit Center **** is at 2.742660 -3.662181 0.618314 ESP Fit Center **** is at 2.983102 -4.004016 0.618314 ESP Fit Center **** is at 3.272906 -4.305142 0.618314 ESP Fit Center **** is at 3.605282 -4.558501 0.618314 ESP Fit Center **** is at 3.972437 -4.758153 0.618314 ESP Fit Center **** is at 4.365765 -4.899420 0.618314 ESP Fit Center **** is at 2.296941 -2.267203 0.204500 ESP Fit Center **** is at 2.328127 -2.683354 0.204500 ESP Fit Center **** is at 2.420989 -3.090210 0.204500 ESP Fit Center **** is at 2.573453 -3.478680 0.204500 ESP Fit Center **** is at 2.782112 -3.840089 0.204500 ESP Fit Center **** is at 3.042305 -4.166361 0.204500 ESP Fit Center **** is at 3.348221 -4.450210 0.204500 ESP Fit Center **** is at 3.693026 -4.685293 0.204500 ESP Fit Center **** is at 4.069017 -4.866361 0.204500 ESP Fit Center **** is at 2.296941 -2.267203 -0.213989 ESP Fit Center **** is at 2.328127 -2.683354 -0.213989 ESP Fit Center **** is at 2.420989 -3.090210 -0.213989 ESP Fit Center **** is at 2.573453 -3.478680 -0.213989 ESP Fit Center **** is at 2.782112 -3.840089 -0.213989 ESP Fit Center **** is at 3.042305 -4.166361 -0.213989 ESP Fit Center **** is at 3.348221 -4.450210 -0.213989 ESP Fit Center **** is at 3.693026 -4.685293 -0.213989 ESP Fit Center **** is at 4.069017 -4.866361 -0.213989 ESP Fit Center **** is at 2.367323 -2.058239 -0.627803 ESP Fit Center **** is at 2.367323 -2.476167 -0.627803 ESP Fit Center **** is at 2.431119 -2.889197 -0.627803 ESP Fit Center **** is at 2.557217 -3.287648 -0.627803 ESP Fit Center **** is at 2.742660 -3.662181 -0.627803 ESP Fit Center **** is at 2.983102 -4.004016 -0.627803 ESP Fit Center **** is at 3.272906 -4.305142 -0.627803 ESP Fit Center **** is at 3.605282 -4.558501 -0.627803 ESP Fit Center **** is at 3.972437 -4.758153 -0.627803 ESP Fit Center **** is at 4.365765 -4.899420 -0.627803 ESP Fit Center **** is at 2.514755 -1.859465 -1.027699 ESP Fit Center **** is at 2.482665 -2.267203 -1.027699 ESP Fit Center **** is at 2.514755 -2.674941 -1.027699 ESP Fit Center **** is at 2.610233 -3.072639 -1.027699 ESP Fit Center **** is at 2.766751 -3.450505 -1.027699 ESP Fit Center **** is at 2.980452 -3.799234 -1.027699 ESP Fit Center **** is at 3.246075 -4.110239 -1.027699 ESP Fit Center **** is at 3.557081 -4.375862 -1.027699 ESP Fit Center **** is at 3.905809 -4.589564 -1.027699 ESP Fit Center **** is at 4.283675 -4.746081 -1.027699 ESP Fit Center **** is at 2.672976 -2.061559 -1.404744 ESP Fit Center **** is at 2.672976 -2.472846 -1.404744 ESP Fit Center **** is at 2.742484 -2.878217 -1.404744 ESP Fit Center **** is at 2.879500 -3.266010 -1.404744 ESP Fit Center **** is at 3.080082 -3.625069 -1.404744 ESP Fit Center **** is at 3.338461 -3.945065 -1.404744 ESP Fit Center **** is at 3.647203 -4.216792 -1.404744 ESP Fit Center **** is at 3.997425 -4.432433 -1.404744 ESP Fit Center **** is at 4.379054 -4.585784 -1.404744 ESP Fit Center **** is at 2.909896 -2.059113 -1.750516 ESP Fit Center **** is at 2.909896 -2.475293 -1.750516 ESP Fit Center **** is at 2.988658 -2.883951 -1.750516 ESP Fit Center **** is at 3.143337 -3.270319 -1.750516 ESP Fit Center **** is at 3.368340 -3.620432 -1.750516 ESP Fit Center **** is at 3.655537 -3.921635 -1.750516 ESP Fit Center **** is at 3.994547 -4.163043 -1.750516 ESP Fit Center **** is at 4.373118 -4.335931 -1.750516 ESP Fit Center **** is at 4.777566 -4.434049 -1.750516 ESP Fit Center **** is at 3.195792 -2.061292 -2.057290 ESP Fit Center **** is at 3.195792 -2.473114 -2.057290 ESP Fit Center **** is at 3.284321 -2.875307 -2.057290 ESP Fit Center **** is at 3.457241 -3.249067 -2.057290 ESP Fit Center **** is at 3.706465 -3.576915 -2.057290 ESP Fit Center **** is at 4.020340 -3.843523 -2.057290 ESP Fit Center **** is at 4.384189 -4.036424 -2.057290 ESP Fit Center **** is at 4.781000 -4.146598 -2.057290 ESP Fit Center **** is at 5.192218 -4.168893 -2.057290 ESP Fit Center **** is at 3.511815 -2.267203 -2.318213 ESP Fit Center **** is at 3.565560 -2.675437 -2.318213 ESP Fit Center **** is at 3.723133 -3.055851 -2.318213 ESP Fit Center **** is at 3.973795 -3.382520 -2.318213 ESP Fit Center **** is at 4.300463 -3.633181 -2.318213 ESP Fit Center **** is at 4.680877 -3.790754 -2.318213 ESP Fit Center **** is at 5.089111 -3.844499 -2.318213 ESP Fit Center **** is at 5.497346 -3.790754 -2.318213 ESP Fit Center **** is at 3.874237 -2.267203 -2.527457 ESP Fit Center **** is at 3.947503 -2.682714 -2.527457 ESP Fit Center **** is at 4.158464 -3.048109 -2.527457 ESP Fit Center **** is at 4.481674 -3.319315 -2.527457 ESP Fit Center **** is at 4.878151 -3.463621 -2.527457 ESP Fit Center **** is at 5.300072 -3.463621 -2.527457 ESP Fit Center **** is at 5.696549 -3.319315 -2.527457 ESP Fit Center **** is at 4.263797 -2.267203 -2.680348 ESP Fit Center **** is at 4.374368 -2.679860 -2.680348 ESP Fit Center **** is at 4.676454 -2.981946 -2.680348 ESP Fit Center **** is at 5.089111 -3.092517 -2.680348 ESP Fit Center **** is at 5.501769 -2.981946 -2.680348 ESP Fit Center **** is at 4.880452 -2.628611 -2.773471 ESP Fit Center **** is at 5.480397 -0.586959 4.653126 ESP Fit Center **** is at 5.271738 -0.225551 4.621853 ESP Fit Center **** is at 5.063079 -0.586959 4.621853 ESP Fit Center **** is at 5.271738 -0.948367 4.621853 ESP Fit Center **** is at 5.480397 0.238355 4.528730 ESP Fit Center **** is at 5.067740 0.127784 4.528730 ESP Fit Center **** is at 4.765654 -0.174302 4.528730 ESP Fit Center **** is at 4.655082 -0.586959 4.528730 ESP Fit Center **** is at 4.765654 -0.999616 4.528730 ESP Fit Center **** is at 5.067740 -1.301702 4.528730 ESP Fit Center **** is at 5.480397 -1.412274 4.528730 ESP Fit Center **** is at 5.269436 0.609459 4.375839 ESP Fit Center **** is at 4.872960 0.465153 4.375839 ESP Fit Center **** is at 4.549749 0.193947 4.375839 ESP Fit Center **** is at 4.338788 -0.171448 4.375839 ESP Fit Center **** is at 4.265522 -0.586959 4.375839 ESP Fit Center **** is at 4.338788 -1.002471 4.375839 ESP Fit Center **** is at 4.549749 -1.367865 4.375839 ESP Fit Center **** is at 4.872960 -1.639071 4.375839 ESP Fit Center **** is at 5.269436 -1.783377 4.375839 ESP Fit Center **** is at 5.691358 -1.783377 4.375839 ESP Fit Center **** is at 5.480397 0.990337 4.166595 ESP Fit Center **** is at 5.072163 0.936592 4.166595 ESP Fit Center **** is at 4.691749 0.779019 4.166595 ESP Fit Center **** is at 4.365080 0.528358 4.166595 ESP Fit Center **** is at 4.114418 0.201689 4.166595 ESP Fit Center **** is at 3.956846 -0.178725 4.166595 ESP Fit Center **** is at 3.903101 -0.586959 4.166595 ESP Fit Center **** is at 3.956846 -0.995193 4.166595 ESP Fit Center **** is at 4.114418 -1.375607 4.166595 ESP Fit Center **** is at 4.365080 -1.702276 4.166595 ESP Fit Center **** is at 4.691749 -1.952938 4.166595 ESP Fit Center **** is at 5.072163 -2.110510 4.166595 ESP Fit Center **** is at 5.480397 -2.164255 4.166595 ESP Fit Center **** is at 5.888631 -2.110510 4.166595 ESP Fit Center **** is at 5.583504 1.314731 3.905672 ESP Fit Center **** is at 5.172286 1.292436 3.905672 ESP Fit Center **** is at 4.775475 1.182262 3.905672 ESP Fit Center **** is at 4.411625 0.989361 3.905672 ESP Fit Center **** is at 4.097750 0.722753 3.905672 ESP Fit Center **** is at 3.848526 0.394905 3.905672 ESP Fit Center **** is at 3.675607 0.021145 3.905672 ESP Fit Center **** is at 3.587077 -0.381048 3.905672 ESP Fit Center **** is at 3.587077 -0.792870 3.905672 ESP Fit Center **** is at 3.675607 -1.195064 3.905672 ESP Fit Center **** is at 3.848526 -1.568823 3.905672 ESP Fit Center **** is at 4.097750 -1.896671 3.905672 ESP Fit Center **** is at 4.411625 -2.163279 3.905672 ESP Fit Center **** is at 4.775475 -2.356180 3.905672 ESP Fit Center **** is at 5.172286 -2.466354 3.905672 ESP Fit Center **** is at 5.583504 -2.488650 3.905672 ESP Fit Center **** is at 5.989900 -2.422024 3.905672 ESP Fit Center **** is at 5.996503 1.540461 3.598898 ESP Fit Center **** is at 5.584560 1.599690 3.598898 ESP Fit Center **** is at 5.168852 1.579887 3.598898 ESP Fit Center **** is at 4.764403 1.481769 3.598898 ESP Fit Center **** is at 4.385833 1.308882 3.598898 ESP Fit Center **** is at 4.046823 1.067474 3.598898 ESP Fit Center **** is at 3.759626 0.766270 3.598898 ESP Fit Center **** is at 3.534622 0.416157 3.598898 ESP Fit Center **** is at 3.379944 0.029790 3.598898 ESP Fit Center **** is at 3.301181 -0.378869 3.598898 ESP Fit Center **** is at 3.301181 -0.795049 3.598898 ESP Fit Center **** is at 3.379944 -1.203708 3.598898 ESP Fit Center **** is at 3.534622 -1.590076 3.598898 ESP Fit Center **** is at 3.759626 -1.940188 3.598898 ESP Fit Center **** is at 4.046823 -2.241392 3.598898 ESP Fit Center **** is at 4.385833 -2.482800 3.598898 ESP Fit Center **** is at 4.764403 -2.655687 3.598898 ESP Fit Center **** is at 5.168852 -2.753805 3.598898 ESP Fit Center **** is at 5.584560 -2.773608 3.598898 ESP Fit Center **** is at 5.996503 -2.714379 3.598898 ESP Fit Center **** is at 6.389794 -2.578260 3.598898 ESP Fit Center **** is at 5.991267 1.783486 3.253126 ESP Fit Center **** is at 5.583311 1.835727 3.253126 ESP Fit Center **** is at 5.172395 1.818272 3.253126 ESP Fit Center **** is at 3.270785 0.411848 3.253126 ESP Fit Center **** is at 3.133769 0.024055 3.253126 ESP Fit Center **** is at 3.064261 -0.381316 3.253126 ESP Fit Center **** is at 3.064261 -0.792603 3.253126 ESP Fit Center **** is at 3.133769 -1.197973 3.253126 ESP Fit Center **** is at 3.270785 -1.585767 3.253126 ESP Fit Center **** is at 3.471368 -1.944826 3.253126 ESP Fit Center **** is at 3.729746 -2.264822 3.253126 ESP Fit Center **** is at 4.038488 -2.536549 3.253126 ESP Fit Center **** is at 4.388711 -2.752189 3.253126 ESP Fit Center **** is at 4.770339 -2.905540 3.253126 ESP Fit Center **** is at 5.172395 -2.992190 3.253126 ESP Fit Center **** is at 5.583311 -3.009645 3.253126 ESP Fit Center **** is at 5.991267 -2.957405 3.253126 ESP Fit Center **** is at 6.285833 1.891919 2.876081 ESP Fit Center **** is at 5.888135 1.987398 2.876081 ESP Fit Center **** is at 2.906040 -0.179221 2.876081 ESP Fit Center **** is at 2.873950 -0.586959 2.876081 ESP Fit Center **** is at 2.906040 -0.994697 2.876081 ESP Fit Center **** is at 3.001519 -1.392395 2.876081 ESP Fit Center **** is at 3.158036 -1.770261 2.876081 ESP Fit Center **** is at 3.371737 -2.118990 2.876081 ESP Fit Center **** is at 3.637361 -2.429995 2.876081 ESP Fit Center **** is at 3.948366 -2.695619 2.876081 ESP Fit Center **** is at 4.297095 -2.909320 2.876081 ESP Fit Center **** is at 6.403115 1.982163 2.476185 ESP Fit Center **** is at 6.000126 2.092906 2.476185 ESP Fit Center **** is at 2.758609 -0.377995 2.476185 ESP Fit Center **** is at 2.758609 -0.795923 2.476185 ESP Fit Center **** is at 2.822405 -1.208953 2.476185 ESP Fit Center **** is at 2.948502 -1.607404 2.476185 ESP Fit Center **** is at 6.289673 -0.511505 4.746856 ESP Fit Center **** is at 6.706429 -0.511505 4.710395 ESP Fit Center **** is at 6.498051 -0.150584 4.710395 ESP Fit Center **** is at 6.081295 -0.150584 4.710395 ESP Fit Center **** is at 5.872918 -0.511505 4.710395 ESP Fit Center **** is at 6.081295 -0.872426 4.710395 ESP Fit Center **** is at 6.498051 -0.872426 4.710395 ESP Fit Center **** is at 7.110522 -0.511505 4.602118 ESP Fit Center **** is at 7.000549 -0.101081 4.602118 ESP Fit Center **** is at 6.700097 0.199370 4.602118 ESP Fit Center **** is at 6.289673 0.309343 4.602118 ESP Fit Center **** is at 5.879249 0.199370 4.602118 ESP Fit Center **** is at 5.879249 -1.222381 4.602118 ESP Fit Center **** is at 6.289673 -1.332354 4.602118 ESP Fit Center **** is at 6.700097 -1.222381 4.602118 ESP Fit Center **** is at 7.000549 -0.921929 4.602118 ESP Fit Center **** is at 7.489673 -0.511505 4.425317 ESP Fit Center **** is at 7.417304 -0.101081 4.425317 ESP Fit Center **** is at 7.208927 0.259840 4.425317 ESP Fit Center **** is at 6.889673 0.527725 4.425317 ESP Fit Center **** is at 6.498051 0.670264 4.425317 ESP Fit Center **** is at 6.081295 0.670264 4.425317 ESP Fit Center **** is at 5.689673 0.527725 4.425317 ESP Fit Center **** is at 6.081295 -1.693274 4.425317 ESP Fit Center **** is at 6.498051 -1.693274 4.425317 ESP Fit Center **** is at 6.889673 -1.550736 4.425317 ESP Fit Center **** is at 7.208927 -1.282850 4.425317 ESP Fit Center **** is at 7.417304 -0.921929 4.425317 ESP Fit Center **** is at 7.832364 -0.511505 4.185363 ESP Fit Center **** is at 7.775156 -0.095292 4.185363 ESP Fit Center **** is at 7.607778 0.290052 4.185363 ESP Fit Center **** is at 7.342641 0.615948 4.185363 ESP Fit Center **** is at 6.999411 0.858227 4.185363 ESP Fit Center **** is at 6.603543 0.998918 4.185363 ESP Fit Center **** is at 6.184396 1.027589 4.185363 ESP Fit Center **** is at 5.773058 0.942112 4.185363 ESP Fit Center **** is at 6.184396 -2.050599 4.185363 ESP Fit Center **** is at 6.603543 -2.021929 4.185363 ESP Fit Center **** is at 6.999411 -1.881237 4.185363 ESP Fit Center **** is at 7.342641 -1.638959 4.185363 ESP Fit Center **** is at 7.607778 -1.313062 4.185363 ESP Fit Center **** is at 7.775156 -0.927718 4.185363 ESP Fit Center **** is at 8.128180 -0.511505 3.889546 ESP Fit Center **** is at 8.078623 -0.087516 3.889546 ESP Fit Center **** is at 7.932623 0.313615 3.889546 ESP Fit Center **** is at 7.698051 0.670264 3.889546 ESP Fit Center **** is at 7.387553 0.963204 3.889546 ESP Fit Center **** is at 7.017869 1.176641 3.889546 ESP Fit Center **** is at 6.608927 1.299070 3.889546 ESP Fit Center **** is at 6.182774 1.323891 3.889546 ESP Fit Center **** is at 6.608927 -2.322081 3.889546 ESP Fit Center **** is at 7.017869 -2.199652 3.889546 ESP Fit Center **** is at 7.387553 -1.986214 3.889546 ESP Fit Center **** is at 7.698051 -1.693274 3.889546 ESP Fit Center **** is at 7.932623 -1.336625 3.889546 ESP Fit Center **** is at 8.078623 -0.935494 3.889546 ESP Fit Center **** is at 8.368134 -0.511505 3.546856 ESP Fit Center **** is at 8.325588 -0.093114 3.546856 ESP Fit Center **** is at 8.199691 0.308148 3.546856 ESP Fit Center **** is at 7.995598 0.675854 3.546856 ESP Fit Center **** is at 7.721664 0.994948 3.546856 ESP Fit Center **** is at 7.389104 1.252369 3.546856 ESP Fit Center **** is at 7.011534 1.437576 3.546856 ESP Fit Center **** is at 6.604410 1.542988 3.546856 ESP Fit Center **** is at 6.184401 1.564288 3.546856 ESP Fit Center **** is at 6.604410 -2.565998 3.546856 ESP Fit Center **** is at 7.011534 -2.460586 3.546856 ESP Fit Center **** is at 7.389104 -2.275379 3.546856 ESP Fit Center **** is at 7.721664 -2.017959 3.546856 ESP Fit Center **** is at 7.995598 -1.698864 3.546856 ESP Fit Center **** is at 8.199691 -1.331158 3.546856 ESP Fit Center **** is at 8.325588 -0.929896 3.546856 ESP Fit Center **** is at 8.544936 -0.511505 3.167704 ESP Fit Center **** is at 8.504180 -0.084694 3.167704 ESP Fit Center **** is at 8.383387 0.326691 3.167704 ESP Fit Center **** is at 8.186921 0.707782 3.167704 ESP Fit Center **** is at 7.921883 1.044804 3.167704 ESP Fit Center **** is at 7.597854 1.325577 3.167704 ESP Fit Center **** is at 7.226543 1.539954 3.167704 ESP Fit Center **** is at 6.821372 1.680185 3.167704 ESP Fit Center **** is at 6.396983 1.741203 3.167704 ESP Fit Center **** is at 7.226543 -2.562964 3.167704 ESP Fit Center **** is at 7.597854 -2.348588 3.167704 ESP Fit Center **** is at 7.921883 -2.067814 3.167704 ESP Fit Center **** is at 8.186921 -1.730792 3.167704 ESP Fit Center **** is at 8.383387 -1.349701 3.167704 ESP Fit Center **** is at 8.504180 -0.938316 3.167704 ESP Fit Center **** is at 8.653212 -0.511505 2.763612 ESP Fit Center **** is at 8.615229 -0.089479 2.763612 ESP Fit Center **** is at 8.502501 0.318983 2.763612 ESP Fit Center **** is at 8.318650 0.700752 2.763612 ESP Fit Center **** is at 8.069587 1.043558 2.763612 ESP Fit Center **** is at 7.763316 1.336384 2.763612 ESP Fit Center **** is at 7.409680 1.569816 2.763612 ESP Fit Center **** is at 7.020047 1.736354 2.763612 ESP Fit Center **** is at 6.606939 1.830643 2.763612 ESP Fit Center **** is at 8.318650 -1.723762 2.763612 ESP Fit Center **** is at 8.502501 -1.341993 2.763612 ESP Fit Center **** is at 8.615229 -0.933531 2.763612 ESP Fit Center **** is at 8.653212 -0.094750 2.346856 ESP Fit Center **** is at 8.544936 0.309343 2.346856 ESP Fit Center **** is at 8.368134 0.688495 2.346856 ESP Fit Center **** is at 8.128180 1.031185 2.346856 ESP Fit Center **** is at 7.832364 1.327002 2.346856 ESP Fit Center **** is at 7.489673 1.566956 2.346856 ESP Fit Center **** is at 5.514379 -4.157636 2.037680 ESP Fit Center **** is at 5.931135 -4.157636 2.037680 ESP Fit Center **** is at 6.322757 -4.015097 2.037680 ESP Fit Center **** is at 5.206142 -4.429483 1.797726 ESP Fit Center **** is at 5.617480 -4.514961 1.797726 ESP Fit Center **** is at 6.036627 -4.486290 1.797726 ESP Fit Center **** is at 6.432495 -4.345599 1.797726 ESP Fit Center **** is at 6.775725 -4.103320 1.797726 ESP Fit Center **** is at 5.195467 -4.737137 1.501909 ESP Fit Center **** is at 5.615857 -4.811263 1.501909 ESP Fit Center **** is at 6.042010 -4.786442 1.501909 ESP Fit Center **** is at 6.450952 -4.664013 1.501909 ESP Fit Center **** is at 6.820637 -4.450576 1.501909 ESP Fit Center **** is at 7.131135 -4.157636 1.501909 ESP Fit Center **** is at 4.807415 -4.841918 1.159219 ESP Fit Center **** is at 5.201786 -4.987977 1.159219 ESP Fit Center **** is at 5.617485 -5.051660 1.159219 ESP Fit Center **** is at 6.037494 -5.030360 1.159219 ESP Fit Center **** is at 6.444618 -4.924948 1.159219 ESP Fit Center **** is at 6.822188 -4.739741 1.159219 ESP Fit Center **** is at 7.154748 -4.482320 1.159219 ESP Fit Center **** is at 7.428682 -4.163225 1.159219 ESP Fit Center **** is at 4.595126 -4.928981 0.780067 ESP Fit Center **** is at 4.985133 -5.107091 0.780067 ESP Fit Center **** is at 5.401800 -5.208174 0.780067 ESP Fit Center **** is at 5.830067 -5.228575 0.780067 ESP Fit Center **** is at 6.254455 -5.167557 0.780067 ESP Fit Center **** is at 6.659627 -5.027325 0.780067 ESP Fit Center **** is at 7.030938 -4.812949 0.780067 ESP Fit Center **** is at 7.354967 -4.532176 0.780067 ESP Fit Center **** is at 7.620005 -4.195154 0.780067 ESP Fit Center **** is at 7.816470 -3.814063 0.780067 ESP Fit Center **** is at 4.793827 -5.149206 0.375975 ESP Fit Center **** is at 5.196820 -5.280146 0.375975 ESP Fit Center **** is at 5.616717 -5.337025 0.375975 ESP Fit Center **** is at 6.040023 -5.318015 0.375975 ESP Fit Center **** is at 6.453131 -5.223726 0.375975 ESP Fit Center **** is at 6.842764 -5.057188 0.375975 ESP Fit Center **** is at 7.196399 -4.823756 0.375975 ESP Fit Center **** is at 7.502671 -4.530930 0.375975 ESP Fit Center **** is at 7.751734 -4.188124 0.375975 ESP Fit Center **** is at 7.935584 -3.806355 0.375975 ESP Fit Center **** is at 4.522757 -5.054328 -0.040781 ESP Fit Center **** is at 4.901909 -5.231129 -0.040781 ESP Fit Center **** is at 5.306002 -5.339405 -0.040781 ESP Fit Center **** is at 5.722757 -5.375867 -0.040781 ESP Fit Center **** is at 6.139513 -5.339405 -0.040781 ESP Fit Center **** is at 6.543605 -5.231129 -0.040781 ESP Fit Center **** is at 6.922757 -5.054328 -0.040781 ESP Fit Center **** is at 7.265447 -4.814373 -0.040781 ESP Fit Center **** is at 7.561264 -4.518557 -0.040781 ESP Fit Center **** is at 7.801218 -4.175867 -0.040781 ESP Fit Center **** is at 7.978019 -3.796715 -0.040781 ESP Fit Center **** is at 4.420691 -4.948413 -0.457537 ESP Fit Center **** is at 4.793827 -5.149206 -0.457537 ESP Fit Center **** is at 5.196820 -5.280146 -0.457537 ESP Fit Center **** is at 5.616717 -5.337025 -0.457537 ESP Fit Center **** is at 6.040023 -5.318015 -0.457537 ESP Fit Center **** is at 6.453131 -5.223726 -0.457537 ESP Fit Center **** is at 6.842764 -5.057188 -0.457537 ESP Fit Center **** is at 7.196399 -4.823756 -0.457537 ESP Fit Center **** is at 7.502671 -4.530930 -0.457537 ESP Fit Center **** is at 7.751734 -4.188124 -0.457537 ESP Fit Center **** is at 7.935584 -3.806355 -0.457537 ESP Fit Center **** is at 4.595126 -4.928981 -0.861629 ESP Fit Center **** is at 4.985133 -5.107091 -0.861629 ESP Fit Center **** is at 5.401800 -5.208174 -0.861629 ESP Fit Center **** is at 5.830067 -5.228575 -0.861629 ESP Fit Center **** is at 6.254455 -5.167557 -0.861629 ESP Fit Center **** is at 6.659627 -5.027325 -0.861629 ESP Fit Center **** is at 7.030938 -4.812949 -0.861629 ESP Fit Center **** is at 7.354967 -4.532176 -0.861629 ESP Fit Center **** is at 7.620005 -4.195154 -0.861629 ESP Fit Center **** is at 7.816470 -3.814063 -0.861629 ESP Fit Center **** is at 4.807415 -4.841918 -1.240781 ESP Fit Center **** is at 5.201786 -4.987977 -1.240781 ESP Fit Center **** is at 5.617485 -5.051660 -1.240781 ESP Fit Center **** is at 6.037494 -5.030360 -1.240781 ESP Fit Center **** is at 6.444618 -4.924948 -1.240781 ESP Fit Center **** is at 6.822188 -4.739741 -1.240781 ESP Fit Center **** is at 7.154748 -4.482320 -1.240781 ESP Fit Center **** is at 7.428682 -4.163225 -1.240781 ESP Fit Center **** is at 7.632775 -3.795520 -1.240781 ESP Fit Center **** is at 4.803504 -4.568060 -1.583471 ESP Fit Center **** is at 5.195467 -4.737137 -1.583471 ESP Fit Center **** is at 5.615857 -4.811263 -1.583471 ESP Fit Center **** is at 6.042010 -4.786442 -1.583471 ESP Fit Center **** is at 6.450952 -4.664013 -1.583471 ESP Fit Center **** is at 6.820637 -4.450576 -1.583471 ESP Fit Center **** is at 7.131135 -4.157636 -1.583471 ESP Fit Center **** is at 7.365707 -3.800987 -1.583471 ESP Fit Center **** is at 7.511707 -3.399856 -1.583471 ESP Fit Center **** is at 5.206142 -4.429483 -1.879288 ESP Fit Center **** is at 5.617480 -4.514961 -1.879288 ESP Fit Center **** is at 6.036627 -4.486290 -1.879288 ESP Fit Center **** is at 6.432495 -4.345599 -1.879288 ESP Fit Center **** is at 6.775725 -4.103320 -1.879288 ESP Fit Center **** is at 7.040862 -3.777424 -1.879288 ESP Fit Center **** is at 7.208240 -3.392080 -1.879288 ESP Fit Center **** is at 5.514379 -4.157636 -2.119242 ESP Fit Center **** is at 5.931135 -4.157636 -2.119242 ESP Fit Center **** is at 6.322757 -4.015097 -2.119242 ESP Fit Center **** is at 6.642010 -3.747212 -2.119242 ESP Fit Center **** is at 6.850388 -3.386291 -2.119242 ESP Fit Center **** is at 5.722757 -3.796715 -2.296043 ESP Fit Center **** is at 6.133181 -3.686742 -2.296043 ESP Fit Center **** is at 6.433633 -3.386291 -2.296043 Entering OneElI... OneElI was handed 2147245601 working-precision words. Calculate electrostatic properties NBasis = 370 MinDer = 0 MaxDer = 0 NGrid = 10933 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 28.50 Shift= 14.884174 5.623573 5.466118 Box 1 Number 0 centers from 1 to 125: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.40D+01 NSMCal= 7875 NSMKep= 2800 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 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs PRISM was handed 178677199 working-precision words and 2800 shell-pairs IPart= 11 NShTot= 2328729 NBatch= 2261 AvBLen= 1030.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 10 NShTot= 2350595 NBatch= 2284 AvBLen= 1029.2 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 9 NShTot= 2394327 NBatch= 2369 AvBLen= 1010.7 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 8 NShTot= 2459925 NBatch= 2453 AvBLen= 1002.8 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 7 NShTot= 2492724 NBatch= 2494 AvBLen= 999.5 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 6 NShTot= 2525523 NBatch= 2534 AvBLen= 996.7 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 2569255 NBatch= 2576 AvBLen= 997.4 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 2602054 NBatch= 2626 AvBLen= 990.9 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 2645786 NBatch= 2678 AvBLen= 988.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 2711384 NBatch= 2761 AvBLen= 982.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 2722317 NBatch= 2775 AvBLen= 981.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 0 NShTot= 2809781 NBatch= 3019 AvBLen= 930.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 10893 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00159 RRMS= 0.08943: ESP charges: 1 1 C 0.437779 2 C -0.471354 3 O -0.737219 4 N -0.694000 5 C 0.822087 6 C -0.147807 7 N -0.624768 8 C 0.302682 9 N -0.191224 10 C 0.564620 11 N -0.834668 12 C 0.682244 13 N -0.867289 14 H 0.060559 15 H 0.119505 16 H 0.144502 17 C 0.193946 18 H 0.357974 19 H 0.146739 20 H 0.043727 21 H 0.131610 22 H 0.473892 23 C 0.045584 24 C -0.208136 25 C 0.057774 26 C -0.486458 27 P 1.226140 28 H 0.039735 29 H 0.057077 30 H 0.012923 31 H 0.015555 32 H 0.090537 33 H 0.084741 34 H 0.125874 35 H 0.212029 36 O -0.749703 37 O -0.676123 38 O -0.688261 39 H 0.463354 40 H 0.463820 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.498339 2 C -0.075737 3 O -0.263327 4 N -0.336026 5 C 0.822087 6 C -0.147807 7 N -0.624768 8 C 0.449421 9 N -0.191224 10 C 0.564620 11 N -0.834668 12 C 0.725971 13 N -0.867289 17 C 0.290758 23 C 0.074062 24 C -0.032858 25 C 0.183648 26 C -0.274429 27 P 1.226140 36 O -0.749703 37 O -0.212303 38 O -0.224908 Charge= 0.00000 Dipole= -4.0939 -0.4083 2.0824 Tot= 4.6112 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.605911 2 Atom -14.723325 3 Atom -22.282176 4 Atom -18.317011 5 Atom -14.632406 6 Atom -14.721125 7 Atom -18.357629 8 Atom -14.655911 9 Atom -18.279620 10 Atom -14.658649 11 Atom -18.361947 12 Atom -14.659025 13 Atom -18.369693 14 Atom -1.102310 15 Atom -1.095731 16 Atom -1.100563 17 Atom -14.693814 18 Atom -1.021713 19 Atom -1.074476 20 Atom -1.111677 21 Atom -1.101248 22 Atom -0.961520 23 Atom -14.717722 24 Atom -14.710703 25 Atom -14.698097 26 Atom -14.722561 27 Atom -53.994872 28 Atom -1.127778 29 Atom -1.121995 30 Atom -1.117034 31 Atom -1.112146 32 Atom -1.108921 33 Atom -1.103956 34 Atom -1.088965 35 Atom -1.083231 36 Atom -22.369439 37 Atom -22.271607 38 Atom -22.267650 39 Atom -0.934101 40 Atom -0.938290 41 Fit 0.052897 42 Fit -0.008702 43 Fit 0.021252 44 Fit 0.019223 45 Fit 0.017248 46 Fit 0.015483 47 Fit 0.014132 48 Fit 0.030472 49 Fit 0.029760 50 Fit 0.013523 51 Fit 0.012142 52 Fit 0.011138 53 Fit 0.010331 54 Fit 0.009626 55 Fit 0.008915 56 Fit 0.005818 57 Fit 0.014370 58 Fit 0.012366 59 Fit 0.011271 60 Fit 0.010763 61 Fit 0.006431 62 Fit 0.005716 63 Fit 0.013507 64 Fit 0.011933 65 Fit 0.013093 66 Fit 0.012531 67 Fit 0.012096 68 Fit 0.022226 69 Fit 0.015240 70 Fit 0.010171 71 Fit 0.009782 72 Fit -0.007462 73 Fit -0.003735 74 Fit -0.008490 75 Fit -0.010361 76 Fit -0.005212 77 Fit -0.002551 78 Fit -0.002838 79 Fit -0.013016 80 Fit -0.012143 81 Fit -0.005494 82 Fit 0.002121 83 Fit 0.006122 84 Fit 0.005643 85 Fit 0.004422 86 Fit 0.004649 87 Fit 0.005194 88 Fit -0.014524 89 Fit -0.016162 90 Fit -0.010913 91 Fit -0.001555 92 Fit 0.009107 93 Fit 0.017945 94 Fit 0.014291 95 Fit -0.016887 96 Fit -0.019846 97 Fit -0.016323 98 Fit -0.008235 99 Fit 0.003118 100 Fit -0.022875 101 Fit -0.022872 102 Fit -0.017642 103 Fit -0.008241 104 Fit 0.004682 105 Fit -0.024511 106 Fit -0.027367 107 Fit -0.025265 108 Fit -0.018995 109 Fit -0.009030 110 Fit 0.004426 111 Fit -0.019575 112 Fit -0.027780 113 Fit -0.030544 114 Fit -0.028912 115 Fit -0.023293 116 Fit -0.013965 117 Fit -0.001016 118 Fit -0.024451 119 Fit -0.030680 120 Fit -0.032654 121 Fit -0.030670 122 Fit -0.024860 123 Fit -0.015358 124 Fit -0.002169 125 Fit -0.027949 126 Fit -0.032247 127 Fit -0.032986 128 Fit -0.029939 129 Fit -0.023103 130 Fit -0.012550 131 Fit 0.001758 132 Fit -0.024560 133 Fit -0.029763 134 Fit -0.031667 135 Fit -0.029518 136 Fit -0.023143 137 Fit -0.012638 138 Fit 0.001850 139 Fit -0.017195 140 Fit -0.024129 141 Fit -0.027601 142 Fit -0.026782 143 Fit -0.021385 144 Fit -0.011592 145 Fit 0.002099 146 Fit -0.017126 147 Fit -0.021294 148 Fit -0.019435 149 Fit -0.011736 150 Fit 0.000791 151 Fit 0.016070 152 Fit -0.012253 153 Fit -0.008535 154 Fit 0.002106 155 Fit 0.015955 156 Fit 0.001262 157 Fit -0.002610 158 Fit -0.002475 159 Fit -0.001874 160 Fit 0.001361 161 Fit 0.007818 162 Fit 0.016751 163 Fit -0.005561 164 Fit -0.005651 165 Fit -0.003068 166 Fit 0.002420 167 Fit -0.007279 168 Fit -0.005580 169 Fit -0.006965 170 Fit -0.012669 171 Fit -0.002851 172 Fit -0.008966 173 Fit -0.013288 174 Fit -0.016195 175 Fit -0.017633 176 Fit -0.009880 177 Fit -0.015915 178 Fit -0.018958 179 Fit -0.019465 180 Fit -0.017387 181 Fit -0.016722 182 Fit -0.020661 183 Fit -0.021026 184 Fit -0.018035 185 Fit -0.016740 186 Fit -0.020894 187 Fit -0.020709 188 Fit -0.009038 189 Fit -0.016827 190 Fit -0.019886 191 Fit -0.017948 192 Fit -0.011005 193 Fit -0.016980 194 Fit -0.017625 195 Fit -0.012529 196 Fit -0.017392 197 Fit -0.004892 198 Fit -0.008285 199 Fit -0.005750 200 Fit -0.007641 201 Fit -0.006124 202 Fit -0.006383 203 Fit -0.009398 204 Fit -0.008367 205 Fit -0.007750 206 Fit -0.007354 207 Fit -0.008195 208 Fit -0.010311 209 Fit -0.011777 210 Fit -0.011856 211 Fit -0.010289 212 Fit -0.016441 213 Fit -0.015958 214 Fit -0.015872 215 Fit -0.013936 216 Fit -0.014622 217 Fit -0.014627 218 Fit -0.012926 219 Fit -0.012784 220 Fit -0.012390 221 Fit -0.017139 222 Fit -0.015283 223 Fit -0.013933 224 Fit -0.012802 225 Fit -0.009808 226 Fit -0.010018 227 Fit -0.014702 228 Fit -0.016173 229 Fit -0.014765 230 Fit -0.011105 231 Fit -0.005562 232 Fit -0.007697 233 Fit -0.012441 234 Fit -0.014005 235 Fit -0.012693 236 Fit -0.008913 237 Fit -0.010052 238 Fit -0.012260 239 Fit -0.011599 240 Fit -0.009761 241 Fit -0.021127 242 Fit -0.019806 243 Fit -0.022189 244 Fit -0.021806 245 Fit -0.018192 246 Fit -0.011881 247 Fit -0.016184 248 Fit -0.019065 249 Fit -0.019404 250 Fit -0.016999 251 Fit -0.016757 252 Fit -0.017169 253 Fit -0.014179 254 Fit -0.030036 255 Fit -0.036623 256 Fit -0.035985 257 Fit -0.027369 258 Fit -0.019567 259 Fit -0.023646 260 Fit -0.031632 261 Fit -0.039404 262 Fit -0.041574 263 Fit -0.040917 264 Fit -0.035212 265 Fit -0.024302 266 Fit -0.025590 267 Fit -0.031796 268 Fit -0.036154 269 Fit -0.038098 270 Fit -0.041101 271 Fit -0.043825 272 Fit -0.043995 273 Fit -0.039770 274 Fit -0.030547 275 Fit -0.016586 276 Fit -0.024656 277 Fit -0.029812 278 Fit -0.033261 279 Fit -0.035710 280 Fit -0.032098 281 Fit -0.035000 282 Fit -0.039739 283 Fit -0.044064 284 Fit -0.045608 285 Fit -0.043158 286 Fit -0.036398 287 Fit -0.025276 288 Fit -0.022670 289 Fit -0.026938 290 Fit -0.029482 291 Fit -0.030670 292 Fit -0.031140 293 Fit -0.020177 294 Fit -0.022004 295 Fit -0.028678 296 Fit -0.036993 297 Fit -0.043255 298 Fit -0.045779 299 Fit -0.044249 300 Fit -0.038813 301 Fit -0.029576 302 Fit -0.016060 303 Fit -0.018651 304 Fit -0.022981 305 Fit -0.025270 306 Fit -0.025634 307 Fit -0.024379 308 Fit -0.022027 309 Fit -0.023173 310 Fit -0.035268 311 Fit -0.042465 312 Fit -0.045042 313 Fit -0.043630 314 Fit -0.038728 315 Fit -0.030562 316 Fit -0.012727 317 Fit -0.018220 318 Fit -0.021229 319 Fit -0.021500 320 Fit -0.019319 321 Fit -0.014914 322 Fit -0.023889 323 Fit -0.036021 324 Fit -0.041988 325 Fit -0.043496 326 Fit -0.041516 327 Fit -0.036609 328 Fit -0.028966 329 Fit -0.029609 330 Fit -0.037685 331 Fit -0.040949 332 Fit -0.040767 333 Fit -0.037875 334 Fit -0.032652 335 Fit -0.027727 336 Fit -0.035038 337 Fit -0.038064 338 Fit -0.037984 339 Fit -0.035456 340 Fit -0.030800 341 Fit -0.018098 342 Fit -0.027904 343 Fit -0.033101 344 Fit -0.034975 345 Fit -0.034210 346 Fit -0.031238 347 Fit -0.026129 348 Fit -0.021629 349 Fit -0.028015 350 Fit -0.030977 351 Fit -0.031103 352 Fit -0.028791 353 Fit -0.024172 354 Fit -0.027213 355 Fit -0.027383 356 Fit -0.024572 357 Fit -0.018976 358 Fit -0.004056 359 Fit 0.001526 360 Fit 0.005655 361 Fit -0.003025 362 Fit -0.011917 363 Fit 0.011347 364 Fit 0.004199 365 Fit -0.004457 366 Fit -0.014738 367 Fit 0.016664 368 Fit 0.010780 369 Fit 0.003698 370 Fit -0.004516 371 Fit -0.014618 372 Fit -0.013365 373 Fit 0.012207 374 Fit 0.005049 375 Fit -0.002134 376 Fit -0.010882 377 Fit -0.016274 378 Fit 0.007034 379 Fit 0.001218 380 Fit -0.005043 381 Fit -0.015701 382 Fit -0.006020 383 Fit -0.004422 384 Fit -0.022685 385 Fit -0.013011 386 Fit -0.006771 387 Fit -0.021849 388 Fit -0.013938 389 Fit -0.009581 390 Fit -0.008978 391 Fit -0.013398 392 Fit -0.017784 393 Fit -0.012842 394 Fit -0.011614 395 Fit -0.014959 396 Fit -0.017786 397 Fit -0.013659 398 Fit -0.012979 399 Fit -0.016256 400 Fit -0.014903 401 Fit -0.013011 402 Fit -0.014069 403 Fit -0.012360 404 Fit -0.011790 405 Fit 0.004578 406 Fit 0.001241 407 Fit 0.004789 408 Fit 0.001141 409 Fit -0.000547 410 Fit 0.003014 411 Fit -0.017673 412 Fit -0.011564 413 Fit -0.013587 414 Fit -0.015814 415 Fit -0.018682 416 Fit -0.010799 417 Fit -0.012788 418 Fit -0.013710 419 Fit -0.013139 420 Fit -0.010904 421 Fit -0.010169 422 Fit 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