Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/rgalindo/g16/l1.exe "/home/rgalindo/tmp/Gau-1061741.inp" -scrdir="/home/rgalindo/tmp/" Entering Link 1 = /home/rgalindo/g16/l1.exe PID= 1061743. Copyright (c) 1988-2021, 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 C.02, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.02 7-Dec-2021 6-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 6.905 -4.978 1.996 C 7.224 -4.882 3.505 O 6.855 -6.35 1.626 O 2.352 -2.025 0.935 C 3.381 -2.67 1.163 N 4.66 -2.052 1.159 C 5.782 -2.882 1.443 O 6.925 -2.42 1.423 N 5.635 -4.254 1.733 C 4.286 -4.853 1.749 C 3.236 -4.078 1.471 H 7.719 -4.481 1.454 H 7.298 -3.824 3.796 H 8.179 -5.386 3.708 C 4.807 -0.603 0.851 C 3.982 -6.344 2.058 H 2.264 -4.492 1.473 H 6.425 -5.364 4.082 H 7.722 -6.777 1.833 F 4.634 -6.767 3.195 F 4.449 -7.114 1.011 F 2.627 -6.566 2.192 C 3.941 -0.009 0.019 C 4.045 1.414 -0.339 C 5.039 2.152 0.19 C 5.983 1.534 1.109 C 5.896 0.249 1.433 H 3.165 -0.574 -0.417 C 2.996 1.915 -1.297 Cl 5.271 3.83 -0.142 H 6.751 2.125 1.538 F 6.782 -0.226 2.315 N 2.921 3.221 -1.816 O 2.127 1.114 -1.657 H 3.572 3.892 -1.589 S 1.654 3.616 -2.89 N 1.375 5.345 -2.977 O 0.377 2.92 -2.459 O 2.041 3.122 -4.271 C 2.652 5.993 -3.402 C 0.767 5.878 -1.677 H 2.514 7.074 -3.529 H 2.968 5.559 -4.361 H 3.433 5.809 -2.652 C 0.424 7.382 -1.808 C 1.702 5.718 -0.455 H -0.163 5.325 -1.485 H -0.051 7.725 -0.877 H -0.27 7.527 -2.648 H 1.337 7.967 -1.981 H 1.192 6.101 0.44 H 2.63 6.284 -0.612 H 1.941 4.658 -0.308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5453 estimate D2E/DX2 ! ! R2 R(1,3) 1.4219 estimate D2E/DX2 ! ! R3 R(1,9) 1.4853 estimate D2E/DX2 ! ! R4 R(1,12) 1.097 estimate D2E/DX2 ! ! R5 R(2,13) 1.0998 estimate D2E/DX2 ! ! R6 R(2,14) 1.0987 estimate D2E/DX2 ! ! R7 R(2,18) 1.0971 estimate D2E/DX2 ! ! R8 R(3,19) 0.9884 estimate D2E/DX2 ! ! R9 R(4,5) 1.2357 estimate D2E/DX2 ! ! R10 R(5,6) 1.4205 estimate D2E/DX2 ! ! R11 R(5,11) 1.4486 estimate D2E/DX2 ! ! R12 R(6,7) 1.4242 estimate D2E/DX2 ! ! R13 R(6,15) 1.4886 estimate D2E/DX2 ! ! R14 R(7,8) 1.233 estimate D2E/DX2 ! ! R15 R(7,9) 1.41 estimate D2E/DX2 ! ! R16 R(9,10) 1.4761 estimate D2E/DX2 ! ! R17 R(10,11) 1.3343 estimate D2E/DX2 ! ! R18 R(10,16) 1.5527 estimate D2E/DX2 ! ! R19 R(11,17) 1.0565 estimate D2E/DX2 ! ! R20 R(15,23) 1.3398 estimate D2E/DX2 ! ! R21 R(15,27) 1.5002 estimate D2E/DX2 ! ! R22 R(16,20) 1.3772 estimate D2E/DX2 ! ! R23 R(16,21) 1.381 estimate D2E/DX2 ! ! R24 R(16,22) 1.3796 estimate D2E/DX2 ! ! R25 R(23,24) 1.471 estimate D2E/DX2 ! ! R26 R(23,28) 1.0543 estimate D2E/DX2 ! ! R27 R(24,25) 1.3463 estimate D2E/DX2 ! ! R28 R(24,29) 1.5064 estimate D2E/DX2 ! ! R29 R(25,26) 1.4552 estimate D2E/DX2 ! ! R30 R(25,30) 1.7262 estimate D2E/DX2 ! ! R31 R(26,27) 1.3281 estimate D2E/DX2 ! ! R32 R(26,31) 1.0598 estimate D2E/DX2 ! ! R33 R(27,32) 1.3374 estimate D2E/DX2 ! ! R34 R(29,33) 1.4073 estimate D2E/DX2 ! ! R35 R(29,34) 1.2355 estimate D2E/DX2 ! ! R36 R(33,35) 0.9621 estimate D2E/DX2 ! ! R37 R(33,36) 1.7073 estimate D2E/DX2 ! ! R38 R(36,37) 1.7535 estimate D2E/DX2 ! ! R39 R(36,38) 1.5169 estimate D2E/DX2 ! ! R40 R(36,39) 1.5169 estimate D2E/DX2 ! ! R41 R(37,40) 1.4937 estimate D2E/DX2 ! ! R42 R(37,41) 1.5309 estimate D2E/DX2 ! ! R43 R(40,42) 1.0971 estimate D2E/DX2 ! ! R44 R(40,43) 1.099 estimate D2E/DX2 ! ! R45 R(40,44) 1.0983 estimate D2E/DX2 ! ! R46 R(41,45) 1.5482 estimate D2E/DX2 ! ! R47 R(41,46) 1.547 estimate D2E/DX2 ! ! R48 R(41,47) 1.0989 estimate D2E/DX2 ! ! R49 R(45,48) 1.1 estimate D2E/DX2 ! ! R50 R(45,49) 1.0992 estimate D2E/DX2 ! ! R51 R(45,50) 1.0981 estimate D2E/DX2 ! ! R52 R(46,51) 1.099 estimate D2E/DX2 ! ! R53 R(46,52) 1.0983 estimate D2E/DX2 ! ! R54 R(46,53) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7415 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.6097 estimate D2E/DX2 ! ! A3 A(2,1,12) 107.5263 estimate D2E/DX2 ! ! A4 A(3,1,9) 113.2151 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.5536 estimate D2E/DX2 ! ! A6 A(9,1,12) 109.0345 estimate D2E/DX2 ! ! A7 A(1,2,13) 109.392 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.3499 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.6292 estimate D2E/DX2 ! ! A10 A(13,2,14) 109.5061 estimate D2E/DX2 ! ! A11 A(13,2,18) 109.4199 estimate D2E/DX2 ! ! A12 A(14,2,18) 109.5302 estimate D2E/DX2 ! ! A13 A(1,3,19) 109.3611 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.4794 estimate D2E/DX2 ! ! A15 A(4,5,11) 117.5967 estimate D2E/DX2 ! ! A16 A(6,5,11) 120.9043 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.0792 estimate D2E/DX2 ! ! A18 A(5,6,15) 120.8618 estimate D2E/DX2 ! ! A19 A(7,6,15) 122.0536 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.5768 estimate D2E/DX2 ! ! A21 A(6,7,9) 121.7319 estimate D2E/DX2 ! ! A22 A(8,7,9) 117.683 estimate D2E/DX2 ! ! A23 A(1,9,7) 114.9338 estimate D2E/DX2 ! ! A24 A(1,9,10) 125.569 estimate D2E/DX2 ! ! A25 A(7,9,10) 119.4967 estimate D2E/DX2 ! ! A26 A(9,10,11) 118.7643 estimate D2E/DX2 ! ! A27 A(9,10,16) 124.8026 estimate D2E/DX2 ! ! A28 A(11,10,16) 116.4313 estimate D2E/DX2 ! ! A29 A(5,11,10) 122.0111 estimate D2E/DX2 ! ! A30 A(5,11,17) 118.2541 estimate D2E/DX2 ! ! A31 A(10,11,17) 119.7348 estimate D2E/DX2 ! ! A32 A(6,15,23) 119.7491 estimate D2E/DX2 ! ! A33 A(6,15,27) 122.9713 estimate D2E/DX2 ! ! A34 A(23,15,27) 117.2795 estimate D2E/DX2 ! ! A35 A(10,16,20) 111.5017 estimate D2E/DX2 ! ! A36 A(10,16,21) 108.5611 estimate D2E/DX2 ! ! A37 A(10,16,22) 111.478 estimate D2E/DX2 ! ! A38 A(20,16,21) 107.131 estimate D2E/DX2 ! ! A39 A(20,16,22) 109.5945 estimate D2E/DX2 ! ! A40 A(21,16,22) 108.4241 estimate D2E/DX2 ! ! A41 A(15,23,24) 122.2974 estimate D2E/DX2 ! ! A42 A(15,23,28) 119.6684 estimate D2E/DX2 ! ! A43 A(24,23,28) 118.022 estimate D2E/DX2 ! ! A44 A(23,24,25) 119.1335 estimate D2E/DX2 ! ! A45 A(23,24,29) 115.2944 estimate D2E/DX2 ! ! A46 A(25,24,29) 125.5717 estimate D2E/DX2 ! ! A47 A(24,25,26) 119.6236 estimate D2E/DX2 ! ! A48 A(24,25,30) 123.8158 estimate D2E/DX2 ! ! A49 A(26,25,30) 116.5579 estimate D2E/DX2 ! ! A50 A(25,26,27) 121.499 estimate D2E/DX2 ! ! A51 A(25,26,31) 119.2692 estimate D2E/DX2 ! ! A52 A(27,26,31) 119.2283 estimate D2E/DX2 ! ! A53 A(15,27,26) 120.1602 estimate D2E/DX2 ! ! A54 A(15,27,32) 122.3477 estimate D2E/DX2 ! ! A55 A(26,27,32) 117.4616 estimate D2E/DX2 ! ! A56 A(24,29,33) 125.4701 estimate D2E/DX2 ! ! A57 A(24,29,34) 117.3548 estimate D2E/DX2 ! ! A58 A(33,29,34) 117.175 estimate D2E/DX2 ! ! A59 A(29,33,35) 121.6115 estimate D2E/DX2 ! ! A60 A(29,33,36) 119.0937 estimate D2E/DX2 ! ! A61 A(35,33,36) 119.2901 estimate D2E/DX2 ! ! A62 A(33,36,37) 112.1736 estimate D2E/DX2 ! ! A63 A(33,36,38) 109.8684 estimate D2E/DX2 ! ! A64 A(33,36,39) 107.9408 estimate D2E/DX2 ! ! A65 A(37,36,38) 109.4249 estimate D2E/DX2 ! ! A66 A(37,36,39) 108.4534 estimate D2E/DX2 ! ! A67 A(38,36,39) 108.9072 estimate D2E/DX2 ! ! A68 A(36,37,40) 107.8086 estimate D2E/DX2 ! ! A69 A(36,37,41) 111.3672 estimate D2E/DX2 ! ! A70 A(40,37,41) 115.4732 estimate D2E/DX2 ! ! A71 A(37,40,42) 110.6605 estimate D2E/DX2 ! ! A72 A(37,40,43) 108.8301 estimate D2E/DX2 ! ! A73 A(37,40,44) 109.9343 estimate D2E/DX2 ! ! A74 A(42,40,43) 108.9194 estimate D2E/DX2 ! ! A75 A(42,40,44) 109.4842 estimate D2E/DX2 ! ! A76 A(43,40,44) 108.9801 estimate D2E/DX2 ! ! A77 A(37,41,45) 110.754 estimate D2E/DX2 ! ! A78 A(37,41,46) 113.2491 estimate D2E/DX2 ! ! A79 A(37,41,47) 108.0151 estimate D2E/DX2 ! ! A80 A(45,41,46) 107.5313 estimate D2E/DX2 ! ! A81 A(45,41,47) 108.4308 estimate D2E/DX2 ! ! A82 A(46,41,47) 108.7505 estimate D2E/DX2 ! ! A83 A(41,45,48) 109.0851 estimate D2E/DX2 ! ! A84 A(41,45,49) 109.4322 estimate D2E/DX2 ! ! A85 A(41,45,50) 110.2843 estimate D2E/DX2 ! ! A86 A(48,45,49) 109.4514 estimate D2E/DX2 ! ! A87 A(48,45,50) 109.042 estimate D2E/DX2 ! ! A88 A(49,45,50) 109.529 estimate D2E/DX2 ! ! A89 A(41,46,51) 109.0732 estimate D2E/DX2 ! ! A90 A(41,46,52) 110.1501 estimate D2E/DX2 ! ! A91 A(41,46,53) 109.7322 estimate D2E/DX2 ! ! A92 A(51,46,52) 109.2037 estimate D2E/DX2 ! ! A93 A(51,46,53) 109.1999 estimate D2E/DX2 ! ! A94 A(52,46,53) 109.4625 estimate D2E/DX2 ! ! D1 D(3,1,2,13) 178.1506 estimate D2E/DX2 ! ! D2 D(3,1,2,14) 58.2303 estimate D2E/DX2 ! ! D3 D(3,1,2,18) -61.8642 estimate D2E/DX2 ! ! D4 D(9,1,2,13) -58.2441 estimate D2E/DX2 ! ! D5 D(9,1,2,14) -178.1644 estimate D2E/DX2 ! ! D6 D(9,1,2,18) 61.741 estimate D2E/DX2 ! ! D7 D(12,1,2,13) 59.61 estimate D2E/DX2 ! ! D8 D(12,1,2,14) -60.3103 estimate D2E/DX2 ! ! D9 D(12,1,2,18) 179.5952 estimate D2E/DX2 ! ! D10 D(2,1,3,19) -58.6159 estimate D2E/DX2 ! ! D11 D(9,1,3,19) -179.4266 estimate D2E/DX2 ! ! D12 D(12,1,3,19) 58.6405 estimate D2E/DX2 ! ! D13 D(2,1,9,7) 88.9557 estimate D2E/DX2 ! ! D14 D(2,1,9,10) -91.3121 estimate D2E/DX2 ! ! D15 D(3,1,9,7) -150.1591 estimate D2E/DX2 ! ! D16 D(3,1,9,10) 29.5732 estimate D2E/DX2 ! ! D17 D(12,1,9,7) -27.9362 estimate D2E/DX2 ! ! D18 D(12,1,9,10) 151.7961 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 179.5703 estimate D2E/DX2 ! ! D20 D(4,5,6,15) -1.2514 estimate D2E/DX2 ! ! D21 D(11,5,6,7) 1.2219 estimate D2E/DX2 ! ! D22 D(11,5,6,15) -179.5998 estimate D2E/DX2 ! ! D23 D(4,5,11,10) -179.0726 estimate D2E/DX2 ! ! D24 D(4,5,11,17) 0.8878 estimate D2E/DX2 ! ! D25 D(6,5,11,10) -0.6619 estimate D2E/DX2 ! ! D26 D(6,5,11,17) 179.2985 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 178.1412 estimate D2E/DX2 ! ! D28 D(5,6,7,9) -0.7887 estimate D2E/DX2 ! ! D29 D(15,6,7,8) -1.0266 estimate D2E/DX2 ! ! D30 D(15,6,7,9) -179.9565 estimate D2E/DX2 ! ! D31 D(5,6,15,23) -30.5389 estimate D2E/DX2 ! ! D32 D(5,6,15,27) 149.4885 estimate D2E/DX2 ! ! D33 D(7,6,15,23) 148.5979 estimate D2E/DX2 ! ! D34 D(7,6,15,27) -31.3747 estimate D2E/DX2 ! ! D35 D(6,7,9,1) 179.5512 estimate D2E/DX2 ! ! D36 D(6,7,9,10) -0.1985 estimate D2E/DX2 ! ! D37 D(8,7,9,1) 0.5917 estimate D2E/DX2 ! ! D38 D(8,7,9,10) -179.1581 estimate D2E/DX2 ! ! D39 D(1,9,10,11) -178.9276 estimate D2E/DX2 ! ! D40 D(1,9,10,16) 0.5529 estimate D2E/DX2 ! ! D41 D(7,9,10,11) 0.7934 estimate D2E/DX2 ! ! D42 D(7,9,10,16) -179.726 estimate D2E/DX2 ! ! D43 D(9,10,11,5) -0.3678 estimate D2E/DX2 ! ! D44 D(9,10,11,17) 179.6723 estimate D2E/DX2 ! ! D45 D(16,10,11,5) -179.8915 estimate D2E/DX2 ! ! D46 D(16,10,11,17) 0.1486 estimate D2E/DX2 ! ! D47 D(9,10,16,20) 48.2962 estimate D2E/DX2 ! ! D48 D(9,10,16,21) -69.4942 estimate D2E/DX2 ! ! D49 D(9,10,16,22) 171.1398 estimate D2E/DX2 ! ! D50 D(11,10,16,20) -132.2122 estimate D2E/DX2 ! ! D51 D(11,10,16,21) 109.9973 estimate D2E/DX2 ! ! D52 D(11,10,16,22) -9.3687 estimate D2E/DX2 ! ! D53 D(6,15,23,24) -179.1152 estimate D2E/DX2 ! ! D54 D(6,15,23,28) -0.4129 estimate D2E/DX2 ! ! D55 D(27,15,23,24) 0.859 estimate D2E/DX2 ! ! D56 D(27,15,23,28) 179.5613 estimate D2E/DX2 ! ! D57 D(6,15,27,26) 179.3092 estimate D2E/DX2 ! ! D58 D(6,15,27,32) -2.7526 estimate D2E/DX2 ! ! D59 D(23,15,27,26) -0.6641 estimate D2E/DX2 ! ! D60 D(23,15,27,32) 177.2741 estimate D2E/DX2 ! ! D61 D(15,23,24,25) -0.3445 estimate D2E/DX2 ! ! D62 D(15,23,24,29) 179.4396 estimate D2E/DX2 ! ! D63 D(28,23,24,25) -179.0671 estimate D2E/DX2 ! ! D64 D(28,23,24,29) 0.717 estimate D2E/DX2 ! ! D65 D(23,24,25,26) -0.4037 estimate D2E/DX2 ! ! D66 D(23,24,25,30) -179.7834 estimate D2E/DX2 ! ! D67 D(29,24,25,26) 179.8363 estimate D2E/DX2 ! ! D68 D(29,24,25,30) 0.4566 estimate D2E/DX2 ! ! D69 D(23,24,29,33) -177.6939 estimate D2E/DX2 ! ! D70 D(23,24,29,34) 2.3993 estimate D2E/DX2 ! ! D71 D(25,24,29,33) 2.0742 estimate D2E/DX2 ! ! D72 D(25,24,29,34) -177.8325 estimate D2E/DX2 ! ! D73 D(24,25,26,27) 0.5922 estimate D2E/DX2 ! ! D74 D(24,25,26,31) -178.7192 estimate D2E/DX2 ! ! D75 D(30,25,26,27) -179.984 estimate D2E/DX2 ! ! D76 D(30,25,26,31) 0.7046 estimate D2E/DX2 ! ! D77 D(25,26,27,15) -0.0529 estimate D2E/DX2 ! ! D78 D(25,26,27,32) -178.0899 estimate D2E/DX2 ! ! D79 D(31,26,27,15) 179.2588 estimate D2E/DX2 ! ! D80 D(31,26,27,32) 1.2218 estimate D2E/DX2 ! ! D81 D(24,29,33,35) 1.0395 estimate D2E/DX2 ! ! D82 D(24,29,33,36) -179.7462 estimate D2E/DX2 ! ! D83 D(34,29,33,35) -179.0536 estimate D2E/DX2 ! ! D84 D(34,29,33,36) 0.1608 estimate D2E/DX2 ! ! D85 D(29,33,36,37) 159.5637 estimate D2E/DX2 ! ! D86 D(29,33,36,38) 37.6163 estimate D2E/DX2 ! ! D87 D(29,33,36,39) -81.0141 estimate D2E/DX2 ! ! D88 D(35,33,36,37) -21.2035 estimate D2E/DX2 ! ! D89 D(35,33,36,38) -143.1508 estimate D2E/DX2 ! ! D90 D(35,33,36,39) 98.2187 estimate D2E/DX2 ! ! D91 D(33,36,37,40) 57.7469 estimate D2E/DX2 ! ! D92 D(33,36,37,41) -69.897 estimate D2E/DX2 ! ! D93 D(38,36,37,40) 179.9469 estimate D2E/DX2 ! ! D94 D(38,36,37,41) 52.303 estimate D2E/DX2 ! ! D95 D(39,36,37,40) -61.3747 estimate D2E/DX2 ! ! D96 D(39,36,37,41) 170.9814 estimate D2E/DX2 ! ! D97 D(36,37,40,42) 176.6698 estimate D2E/DX2 ! ! D98 D(36,37,40,43) 57.0193 estimate D2E/DX2 ! ! D99 D(36,37,40,44) -62.2693 estimate D2E/DX2 ! ! D100 D(41,37,40,42) -58.0959 estimate D2E/DX2 ! ! D101 D(41,37,40,43) -177.7464 estimate D2E/DX2 ! ! D102 D(41,37,40,44) 62.965 estimate D2E/DX2 ! ! D103 D(36,37,41,45) -175.5623 estimate D2E/DX2 ! ! D104 D(36,37,41,46) 63.5471 estimate D2E/DX2 ! ! D105 D(36,37,41,47) -56.9575 estimate D2E/DX2 ! ! D106 D(40,37,41,45) 61.0597 estimate D2E/DX2 ! ! D107 D(40,37,41,46) -59.8309 estimate D2E/DX2 ! ! D108 D(40,37,41,47) 179.6645 estimate D2E/DX2 ! ! D109 D(37,41,45,48) 177.5002 estimate D2E/DX2 ! ! D110 D(37,41,45,49) 57.7828 estimate D2E/DX2 ! ! D111 D(37,41,45,50) -62.768 estimate D2E/DX2 ! ! D112 D(46,41,45,48) -58.2784 estimate D2E/DX2 ! ! D113 D(46,41,45,49) -177.9958 estimate D2E/DX2 ! ! D114 D(46,41,45,50) 61.4533 estimate D2E/DX2 ! ! D115 D(47,41,45,48) 59.1477 estimate D2E/DX2 ! ! D116 D(47,41,45,49) -60.5697 estimate D2E/DX2 ! ! D117 D(47,41,45,50) 178.8795 estimate D2E/DX2 ! ! D118 D(37,41,46,51) -178.8053 estimate D2E/DX2 ! ! D119 D(37,41,46,52) 61.3535 estimate D2E/DX2 ! ! D120 D(37,41,46,53) -59.2218 estimate D2E/DX2 ! ! D121 D(45,41,46,51) 58.499 estimate D2E/DX2 ! ! D122 D(45,41,46,52) -61.3422 estimate D2E/DX2 ! ! D123 D(45,41,46,53) 178.0826 estimate D2E/DX2 ! ! D124 D(47,41,46,51) -58.719 estimate D2E/DX2 ! ! D125 D(47,41,46,52) -178.5602 estimate D2E/DX2 ! ! D126 D(47,41,46,53) 60.8646 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= 284 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.860754 1.180654 0.777630 2 6 0 -6.423019 2.008899 -0.399624 3 8 0 -6.924126 0.442319 1.365750 4 8 0 -1.560172 -1.795675 -1.017419 5 6 0 -2.507963 -1.117789 -0.606308 6 7 0 -2.323815 0.214362 -0.148875 7 6 0 -3.482432 0.913179 0.295760 8 8 0 -3.391700 2.060591 0.737919 9 7 0 -4.761534 0.320463 0.269661 10 6 0 -4.913363 -1.058640 -0.234204 11 6 0 -3.826126 -1.717544 -0.639382 12 1 0 -5.452908 1.885659 1.512476 13 1 0 -5.615199 2.610067 -0.841828 14 1 0 -7.215756 2.674296 -0.030755 15 6 0 -0.969942 0.832799 -0.123598 16 6 0 -6.260066 -1.826389 -0.323267 17 1 0 -3.916437 -2.707220 -0.997947 18 1 0 -6.834767 1.334802 -1.161011 19 1 0 -7.625147 1.066891 1.674532 20 9 0 -7.239230 -1.060937 -0.916666 21 9 0 -6.688341 -2.112857 0.958028 22 9 0 -6.120101 -3.013613 -1.011869 23 6 0 0.109010 0.063032 0.072201 24 6 0 1.470555 0.617248 0.126494 25 6 0 1.645513 1.942667 -0.032177 26 6 0 0.491038 2.798151 -0.262295 27 6 0 -0.740701 2.303753 -0.308779 28 1 0 -0.009229 -0.975009 0.213578 29 6 0 2.565778 -0.388616 0.367096 30 17 0 3.186666 2.719369 0.004056 31 1 0 0.637141 3.837821 -0.406815 32 9 0 -1.738484 3.156921 -0.563882 33 7 0 3.934123 -0.089132 0.503340 34 8 0 2.237170 -1.576653 0.450447 35 1 0 4.258808 0.815576 0.462680 36 16 0 5.040392 -1.362521 0.766856 37 7 0 6.681837 -0.910716 0.346877 38 8 0 4.629216 -2.578250 -0.041749 39 8 0 5.002267 -1.716995 2.241257 40 6 0 7.048327 0.287182 1.160501 41 6 0 6.847263 -0.754125 -1.167015 42 1 0 8.090983 0.575340 0.977283 43 1 0 6.927914 0.043126 2.225316 44 1 0 6.386605 1.127079 0.909475 45 6 0 8.324060 -0.464661 -1.530480 46 6 0 5.988899 0.388010 -1.760180 47 1 0 6.551942 -1.700606 -1.640863 48 1 0 8.419547 -0.401903 -2.624545 49 1 0 8.959685 -1.278442 -1.153649 50 1 0 8.645532 0.487311 -1.087616 51 1 0 6.143019 0.425470 -2.847681 52 1 0 6.283387 1.350251 -1.320228 53 1 0 4.928693 0.200521 -1.552472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2575070 0.0399957 0.0365504 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4130.0579426392 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.55D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.18318406 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0025 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -104.88129 -92.23148 -26.37652 -26.36460 -26.35047 Alpha occ. eigenvalues -- -26.33884 -20.59536 -20.57003 -20.56485 -20.55621 Alpha occ. eigenvalues -- -20.53863 -20.53835 -15.68214 -15.67185 -15.64736 Alpha occ. eigenvalues -- -15.64334 -11.56211 -11.44553 -11.40751 -11.40417 Alpha occ. eigenvalues -- -11.38557 -11.37554 -11.36276 -11.35958 -11.34515 Alpha occ. eigenvalues -- -11.30546 -11.30067 -11.29442 -11.28546 -11.28426 Alpha occ. eigenvalues -- -11.27973 -11.24649 -11.24484 -11.23971 -10.61572 Alpha occ. eigenvalues -- -9.19858 -8.08501 -8.08183 -8.08157 -6.88452 Alpha occ. eigenvalues -- -6.88377 -6.88308 -1.72263 -1.65230 -1.64680 Alpha occ. eigenvalues -- -1.63065 -1.44376 -1.43016 -1.41155 -1.39242 Alpha occ. eigenvalues -- -1.39204 -1.30018 -1.28044 -1.27517 -1.26148 Alpha occ. eigenvalues -- -1.24784 -1.23292 -1.16309 -1.13506 -1.08100 Alpha occ. eigenvalues -- -1.07167 -1.05823 -1.02394 -1.00783 -0.97160 Alpha occ. eigenvalues -- -0.95643 -0.92924 -0.91722 -0.91116 -0.88854 Alpha occ. eigenvalues -- -0.87449 -0.85956 -0.83888 -0.82779 -0.81928 Alpha occ. eigenvalues -- -0.81635 -0.80967 -0.79062 -0.77613 -0.76338 Alpha occ. eigenvalues -- -0.75234 -0.73524 -0.72536 -0.71912 -0.71649 Alpha occ. eigenvalues -- -0.70457 -0.70220 -0.68369 -0.67913 -0.67673 Alpha occ. eigenvalues -- -0.67226 -0.67077 -0.66926 -0.66721 -0.65958 Alpha occ. eigenvalues -- -0.65607 -0.65317 -0.64973 -0.64488 -0.63876 Alpha occ. eigenvalues -- -0.62695 -0.62330 -0.62029 -0.61280 -0.60406 Alpha occ. eigenvalues -- -0.59627 -0.59580 -0.58839 -0.58533 -0.58305 Alpha occ. eigenvalues -- -0.56653 -0.56529 -0.56408 -0.55809 -0.55683 Alpha occ. eigenvalues -- -0.54664 -0.53233 -0.52632 -0.51579 -0.51477 Alpha occ. eigenvalues -- -0.50909 -0.50216 -0.48647 -0.48332 -0.47655 Alpha occ. eigenvalues -- -0.46594 -0.46135 -0.45487 -0.45299 -0.44333 Alpha occ. eigenvalues -- -0.43403 -0.42382 -0.41614 -0.38304 -0.37922 Alpha occ. eigenvalues -- -0.36808 Alpha virt. eigenvalues -- 0.05221 0.06688 0.10357 0.14788 0.15179 Alpha virt. eigenvalues -- 0.15887 0.18649 0.19164 0.19968 0.22202 Alpha virt. eigenvalues -- 0.23096 0.23961 0.25029 0.25130 0.26085 Alpha virt. eigenvalues -- 0.26687 0.27040 0.27207 0.27497 0.28347 Alpha virt. eigenvalues -- 0.28734 0.29279 0.29818 0.30060 0.30389 Alpha virt. eigenvalues -- 0.30779 0.31562 0.32178 0.32501 0.32868 Alpha virt. eigenvalues -- 0.33021 0.33718 0.34694 0.35011 0.35466 Alpha virt. eigenvalues -- 0.36426 0.37223 0.37282 0.37531 0.38124 Alpha virt. eigenvalues -- 0.39183 0.39521 0.39897 0.40798 0.41579 Alpha virt. eigenvalues -- 0.42248 0.43536 0.44852 0.45655 0.46573 Alpha virt. eigenvalues -- 0.46791 0.48523 0.49596 0.52367 0.53080 Alpha virt. eigenvalues -- 0.55264 0.57363 0.57766 0.58080 0.58880 Alpha virt. eigenvalues -- 0.59219 0.61142 0.61872 0.62482 0.63897 Alpha virt. eigenvalues -- 0.64930 0.66215 0.66487 0.66795 0.67034 Alpha virt. eigenvalues -- 0.68778 0.68963 0.69378 0.69768 0.70372 Alpha virt. eigenvalues -- 0.70518 0.72422 0.73136 0.73611 0.73721 Alpha virt. eigenvalues -- 0.74638 0.75189 0.76322 0.76883 0.77011 Alpha virt. eigenvalues -- 0.77492 0.78874 0.79329 0.79729 0.81611 Alpha virt. eigenvalues -- 0.82010 0.82250 0.83263 0.83937 0.84237 Alpha virt. eigenvalues -- 0.84556 0.84738 0.85044 0.87333 0.87684 Alpha virt. eigenvalues -- 0.88529 0.88788 0.89378 0.90362 0.91823 Alpha virt. eigenvalues -- 0.92304 0.92921 0.93963 0.94548 0.95344 Alpha virt. eigenvalues -- 0.96964 0.97680 0.98122 0.98425 1.00825 Alpha virt. eigenvalues -- 1.01448 1.01898 1.02205 1.02850 1.03504 Alpha virt. eigenvalues -- 1.04651 1.05124 1.06291 1.07505 1.08161 Alpha virt. eigenvalues -- 1.08289 1.09101 1.09569 1.10248 1.10312 Alpha virt. eigenvalues -- 1.10847 1.11642 1.12119 1.12369 1.12584 Alpha virt. eigenvalues -- 1.12879 1.13463 1.13945 1.14474 1.14860 Alpha virt. eigenvalues -- 1.15321 1.15595 1.15894 1.16631 1.17134 Alpha virt. eigenvalues -- 1.17642 1.18234 1.18942 1.19211 1.20178 Alpha virt. eigenvalues -- 1.20824 1.21047 1.22107 1.22579 1.22724 Alpha virt. eigenvalues -- 1.24057 1.24836 1.25282 1.25806 1.26471 Alpha virt. eigenvalues -- 1.27330 1.28231 1.28928 1.30465 1.31084 Alpha virt. eigenvalues -- 1.32150 1.32942 1.33401 1.34075 1.35436 Alpha virt. eigenvalues -- 1.35568 1.35810 1.37125 1.37761 1.38467 Alpha virt. eigenvalues -- 1.38604 1.39107 1.39895 1.41087 1.41482 Alpha virt. eigenvalues -- 1.42518 1.43246 1.43673 1.44147 1.45459 Alpha virt. eigenvalues -- 1.47939 1.48341 1.48776 1.50058 1.50998 Alpha virt. eigenvalues -- 1.51574 1.52512 1.53118 1.54573 1.55291 Alpha virt. eigenvalues -- 1.56254 1.56691 1.57376 1.58892 1.59194 Alpha virt. eigenvalues -- 1.60770 1.61804 1.62353 1.63167 1.63363 Alpha virt. eigenvalues -- 1.64109 1.65025 1.65096 1.65709 1.66136 Alpha virt. eigenvalues -- 1.66484 1.66852 1.67461 1.68489 1.70000 Alpha virt. eigenvalues -- 1.71378 1.72518 1.73064 1.74392 1.75085 Alpha virt. eigenvalues -- 1.75972 1.78127 1.78705 1.79539 1.80147 Alpha virt. eigenvalues -- 1.81592 1.82296 1.84593 1.84916 1.86535 Alpha virt. eigenvalues -- 1.86791 1.87591 1.88921 1.90883 1.92784 Alpha virt. eigenvalues -- 1.93022 1.94789 1.95332 1.95496 1.96431 Alpha virt. eigenvalues -- 1.97420 1.98891 1.99471 2.00002 2.00228 Alpha virt. eigenvalues -- 2.01746 2.02585 2.04414 2.05236 2.06020 Alpha virt. eigenvalues -- 2.06964 2.07351 2.07785 2.08788 2.09221 Alpha virt. eigenvalues -- 2.10114 2.10568 2.11088 2.12140 2.13366 Alpha virt. eigenvalues -- 2.13718 2.14329 2.14699 2.15052 2.15492 Alpha virt. eigenvalues -- 2.16178 2.16932 2.17411 2.17797 2.18388 Alpha virt. eigenvalues -- 2.19074 2.19416 2.20540 2.21239 2.21856 Alpha virt. eigenvalues -- 2.21977 2.23020 2.24042 2.24722 2.25065 Alpha virt. eigenvalues -- 2.26104 2.26539 2.27013 2.27830 2.28410 Alpha virt. eigenvalues -- 2.28757 2.29261 2.30219 2.30614 2.31500 Alpha virt. eigenvalues -- 2.32126 2.32783 2.34019 2.34831 2.35346 Alpha virt. eigenvalues -- 2.35459 2.38140 2.38413 2.38802 2.40753 Alpha virt. eigenvalues -- 2.41817 2.42668 2.43672 2.44180 2.44935 Alpha virt. eigenvalues -- 2.45398 2.46273 2.47037 2.47699 2.48431 Alpha virt. eigenvalues -- 2.50064 2.50959 2.51752 2.52750 2.53174 Alpha virt. eigenvalues -- 2.53680 2.54129 2.55383 2.55936 2.57038 Alpha virt. eigenvalues -- 2.58978 2.61034 2.62410 2.62873 2.63374 Alpha virt. eigenvalues -- 2.64145 2.65385 2.66349 2.67756 2.68543 Alpha virt. eigenvalues -- 2.68933 2.70462 2.71065 2.71899 2.72940 Alpha virt. eigenvalues -- 2.74918 2.75859 2.78596 2.78671 2.79439 Alpha virt. eigenvalues -- 2.80240 2.81229 2.84640 2.87091 2.87275 Alpha virt. eigenvalues -- 2.88638 2.89039 2.89616 2.90114 2.92000 Alpha virt. eigenvalues -- 2.93709 2.95145 2.95870 2.98112 2.98621 Alpha virt. eigenvalues -- 2.99140 3.01333 3.01591 3.03566 3.04159 Alpha virt. eigenvalues -- 3.05152 3.06707 3.08336 3.10769 3.13024 Alpha virt. eigenvalues -- 3.15659 3.16096 3.19157 3.19881 3.21042 Alpha virt. eigenvalues -- 3.25045 3.27844 3.29585 3.31030 3.34977 Alpha virt. eigenvalues -- 3.36508 3.38022 3.40340 3.40958 3.41758 Alpha virt. eigenvalues -- 3.47079 3.50293 3.52684 3.65525 3.68528 Alpha virt. eigenvalues -- 3.78196 4.25158 4.28926 4.35194 4.36759 Alpha virt. eigenvalues -- 4.39982 4.41696 4.44325 4.44753 4.45215 Alpha virt. eigenvalues -- 4.49424 4.52261 4.56666 4.57816 4.58703 Alpha virt. eigenvalues -- 4.61772 4.62877 4.64903 4.67836 4.69745 Alpha virt. eigenvalues -- 4.70163 4.70809 4.74155 4.75651 4.78792 Alpha virt. eigenvalues -- 4.87835 4.91244 4.94729 4.95172 5.01961 Alpha virt. eigenvalues -- 5.10085 5.13434 5.27153 5.91170 6.07177 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.381984 2 C -0.500245 3 O -0.759144 4 O -0.596674 5 C 0.862155 6 N -0.963457 7 C 1.129732 8 O -0.622710 9 N -0.883538 10 C 0.251772 11 C -0.358050 12 H 0.236226 13 H 0.189802 14 H 0.155908 15 C 0.247129 16 C 1.248608 17 H 0.296752 18 H 0.187087 19 H 0.461906 20 F -0.374273 21 F -0.365116 22 F -0.373058 23 C -0.147669 24 C -0.108550 25 C -0.136596 26 C -0.281076 27 C 0.547290 28 H 0.337854 29 C 0.828851 30 Cl 0.040574 31 H 0.256698 32 F -0.353662 33 N -1.050255 34 O -0.536279 35 H 0.452942 36 S 1.797754 37 N -0.681026 38 O -0.678747 39 O -0.691003 40 C -0.364892 41 C -0.013243 42 H 0.216116 43 H 0.253715 44 H 0.144577 45 C -0.484879 46 C -0.527200 47 H 0.246403 48 H 0.182514 49 H 0.195618 50 H 0.159280 51 H 0.187391 52 H 0.156728 53 H 0.197975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.618210 2 C 0.032552 3 O -0.297238 4 O -0.596674 5 C 0.862155 6 N -0.963457 7 C 1.129732 8 O -0.622710 9 N -0.883538 10 C 0.251772 11 C -0.061298 15 C 0.247129 16 C 1.248608 20 F -0.374273 21 F -0.365116 22 F -0.373058 23 C 0.190185 24 C -0.108550 25 C -0.136596 26 C -0.024378 27 C 0.547290 29 C 0.828851 30 Cl 0.040574 32 F -0.353662 33 N -0.597313 34 O -0.536279 36 S 1.797754 37 N -0.681026 38 O -0.678747 39 O -0.691003 40 C 0.249516 41 C 0.233159 45 C 0.052532 46 C 0.014894 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2146696750 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 42.88 SMaxX= 31.34 Shift= 14.409440 5.694904 5.381337 Box 1 Number 0 centers from 1 to 176: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 4.29D+01 RnKept= 2.33D+01 NSMCal= 15576 NSMKep= 8478 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 8478 NTPThr= 100 NPartT= 1 Incr= 84 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 84. PRISM was handed 2145824348 working-precision words and 8478 shell-pairs IPart= 0 NShTot= 8478 NBatch= 90 AvBLen= 94.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 85. Electronic moments (au): -272.00000000 -0.37119470 3.83891227 -1.23876621 -23111.72651744 -3024.85318478 -914.37620393 18.45124108 -14.34965443 5.98366901 -4627.14664499 -2433.64207623 -112.17020965 4176.03027463 20070.93183702 2043.15754074 -2922.21980582 839.72239169 633.14262555 3027.45317361 -3305976.81008183 -70926.00884640 -10195.38500878 -11128.07932103 86865.05571477 -15614.56679367 559.91040670 3438.17705312 1331.30741560 -203212.79274238 -112911.33997403 -7693.96365773 -9646.63114255 -10274.27567660 3509.19650061 Electronic spatial extent (au): = 27050.9559 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 272.00000000 -0.00000000 0.00000000 0.00000000 22997.21150993 2853.96020898 754.46928995 -0.00000000 -0.00000000 0.00000000 4693.74192853 2463.18368896 86.72552217 -4333.19764845 -19709.88950002 -2132.91823805 2839.92162587 -826.31381568 -646.16850051 -2991.75139357 3239623.96935971 61183.36663729 7185.56592828 10816.26168991 -89116.54428913 16582.90243882 -527.70088766 -3746.02795419 -1187.80272750 188101.85126590 99748.44319231 5508.92881353 10870.68928086 10082.29886471 -3353.07310032 Total moments (au): 0.00000000 -0.37119470 3.83891227 -1.23876621 -114.51500751 -170.89297580 -159.90691398 18.45124108 -14.34965443 5.98366901 66.59528354 29.54161273 -25.44468748 -157.16737382 361.04233700 -89.76069731 -82.29817995 13.40857601 -13.02587496 35.70178004 -66352.84072212 -9742.64220912 -3009.81908050 -311.81763112 -2251.48857437 968.33564515 32.20951904 -307.85090107 143.50468810 -15110.94147648 -13162.89678172 -2185.03484420 1224.05813831 -191.97681188 156.12340029 Traceless Quadrup. (au): 33.92329159 -22.45467670 -11.46861489 18.45124108 -14.34965443 5.98366901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9435 Y= 9.7575 Z= -3.1486 Tot= 10.2963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.0266 YY= -229.8569 ZZ= -215.0803 XY= 24.8176 XZ= -19.3008 YZ= 8.0482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.6280 YY= -30.2023 ZZ= -15.4257 XY= 24.8176 XZ= -19.3008 YZ= 8.0482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.4000 YYY= 21.0266 ZZZ= -18.1105 XYY= -111.8657 XXY= 256.9760 XXZ= -63.8882 XZZ= -58.5767 YZZ= 9.5437 YYZ= -9.2713 XYZ= 25.4112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24991.6615 YYYY= -3669.5462 ZZZZ= -1133.6422 XXXY= -117.4455 XXXZ= -848.0186 YYYX= 364.7216 YYYZ= 12.1316 ZZZX= -115.9514 ZZZY= 54.0507 XXYY= -5691.5052 XXZZ= -4957.7781 YYZZ= -822.9889 XXYZ= 461.0390 YYXZ= -72.3077 ZZXY= 58.8036 N-N= 4.130057942639D+03 E-N=-1.443140814123D+04 KE= 2.607537439955D+03 Entering OneElI... OneElI was handed 2146849662 working-precision words. Calculate electrostatic properties NBasis = 556 MinDer = 0 MaxDer = 0 NGrid = 53 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.73 SMaxX= 31.34 Shift= 14.409440 5.694904 5.381337 Box 1 Number 0 centers from 1 to 176: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.57D+01 RnKept= 1.89D+01 NSMCal= 15576 NSMKep= 7194 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 381282 NTPThr= 100 NPartT= 12 Incr= 317 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 317. PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs PRISM was handed 178638801 working-precision words and 7194 shell-pairs IPart= 0 NShTot= 33337 NBatch= 629 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 31747 NBatch= 599 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 31535 NBatch= 595 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 5 NShTot= 31747 NBatch= 599 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 30581 NBatch= 577 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 30846 NBatch= 582 AvBLen= 53.0 IPart= 10 NShTot= 30687 NBatch= 579 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 31111 NBatch= 587 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 2 NShTot= 32542 NBatch= 614 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 32224 NBatch= 608 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 4 NShTot= 31906 NBatch= 602 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 33019 NBatch= 623 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 3805. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.194312 -0.046764 0.241076 2 Atom 0.003482 0.016424 -0.019905 3 Atom -1.158004 -0.067100 1.225104 4 Atom 0.310819 0.569403 -0.880222 5 Atom 0.397388 0.011416 -0.408805 6 Atom -0.551139 -0.263794 0.814933 7 Atom 0.061122 0.249373 -0.310495 8 Atom 1.595047 -1.008614 -0.586432 9 Atom -0.474686 -0.418017 0.892703 10 Atom 0.283727 -0.089924 -0.193803 11 Atom 0.036489 0.117583 -0.154072 12 Atom 0.073539 -0.025502 -0.048037 13 Atom -0.087128 0.013820 0.073308 14 Atom -0.077482 -0.010500 0.087981 15 Atom -0.102676 0.106601 -0.003926 16 Atom 0.217332 -0.050661 -0.166671 17 Atom 0.157953 -0.286292 0.128339 18 Atom 0.085434 -0.021433 -0.064001 19 Atom -0.099102 -0.060003 0.159105 20 Atom -0.811227 0.065559 0.745667 21 Atom 1.107873 1.406814 -2.514687 22 Atom 1.497442 -1.936739 0.439298 23 Atom 0.081041 0.324406 -0.405448 24 Atom 0.029597 0.103594 -0.133191 25 Atom -0.160909 0.308351 -0.147442 26 Atom 0.061936 0.099185 -0.161121 27 Atom 0.100675 0.061029 -0.161705 28 Atom 0.153349 -0.324218 0.170869 29 Atom 0.059475 0.380577 -0.440052 30 Atom -2.528269 0.769831 1.758438 31 Atom 0.149330 -0.332862 0.183532 32 Atom -0.800286 -0.404631 1.204917 33 Atom -0.681647 -0.460574 1.142220 34 Atom 1.672979 -0.688381 -0.984598 35 Atom 0.119903 -0.435880 0.315977 36 Atom -0.504628 -0.217346 0.721975 37 Atom -0.616078 0.723035 -0.106958 38 Atom 0.825434 -1.395749 0.570316 39 Atom 0.950508 0.705738 -1.656246 40 Atom 0.097277 -0.156630 0.059353 41 Atom 0.137619 0.207707 -0.345326 42 Atom -0.240925 0.111694 0.129231 43 Atom 0.136987 0.114896 -0.251883 44 Atom -0.017452 -0.109934 0.127386 45 Atom -0.049947 0.030166 0.019780 46 Atom 0.027724 -0.028588 0.000864 47 Atom 0.112365 -0.163841 0.051476 48 Atom 0.134073 0.147330 -0.281403 49 Atom -0.006211 -0.089847 0.096058 50 Atom 0.105429 -0.179216 0.073787 51 Atom 0.135484 0.143142 -0.278626 52 Atom 0.115788 -0.188774 0.072986 53 Atom -0.256150 0.132630 0.123520 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.077241 0.317520 0.039538 2 Atom 0.042651 -0.016649 0.025162 3 Atom 0.144413 1.580120 0.040427 4 Atom 1.361903 0.365569 0.370866 5 Atom 0.002795 -0.140555 0.180140 6 Atom -0.088367 0.217695 -0.444281 7 Atom 0.054809 -0.061080 0.246677 8 Atom -0.030866 -0.360584 -0.229145 9 Atom -0.191413 0.219379 -0.605525 10 Atom -0.106346 -0.114804 0.070259 11 Atom -0.028737 -0.047326 0.132677 12 Atom -0.085263 -0.095774 -0.176653 13 Atom -0.167391 0.125286 0.099130 14 Atom 0.193081 0.108347 -0.084338 15 Atom -0.255007 0.023053 -0.023921 16 Atom 0.241292 0.012439 -0.001226 17 Atom -0.039517 -0.009495 -0.174703 18 Atom -0.095137 -0.116074 -0.183326 19 Atom 0.252394 0.145228 -0.106688 20 Atom 1.863692 -1.380427 1.086487 21 Atom -0.274782 1.364818 0.891272 22 Atom 0.370193 0.182746 -1.982812 23 Atom -0.025597 0.029153 -0.087356 24 Atom 0.061800 0.003528 -0.028839 25 Atom -0.214705 0.029925 -0.086953 26 Atom 0.067025 0.016726 -0.031371 27 Atom 0.352310 -0.020213 0.014684 28 Atom -0.057728 0.011166 0.076949 29 Atom -0.044204 0.066276 -0.092790 30 Atom -2.267985 -0.094222 -0.061465 31 Atom -0.071550 0.006637 0.073553 32 Atom 2.306584 -0.719515 0.504422 33 Atom 0.208885 -0.219988 0.120080 34 Atom -0.761657 0.429875 -0.120747 35 Atom -0.243710 -0.000793 0.037921 36 Atom 0.602554 0.030077 0.334634 37 Atom -0.669845 0.362395 -0.422972 38 Atom -0.746876 -0.350671 -1.155718 39 Atom -0.127941 0.209245 1.042835 40 Atom -0.065976 -0.083376 -0.208395 41 Atom 0.028137 0.077748 0.066579 42 Atom -0.108740 0.072910 0.009996 43 Atom -0.014031 0.038094 0.080206 44 Atom 0.192736 -0.070293 0.068700 45 Atom -0.029713 0.031679 -0.003766 46 Atom 0.017804 -0.019230 0.007352 47 Atom -0.092781 -0.043806 -0.150439 48 Atom -0.003646 0.035283 0.024646 49 Atom 0.184452 -0.084765 0.108749 50 Atom -0.110762 -0.046870 -0.155441 51 Atom 0.003093 0.061244 0.015584 52 Atom -0.100014 -0.048840 -0.153666 53 Atom -0.065224 0.077161 0.018042 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5870 2.819 1.006 0.940 0.9872 0.1049 -0.1201 6 N(14) Bbb -0.4227 2.030 0.724 0.677 -0.0574 0.9364 0.3462 Bcc 1.0097 -4.849 -1.730 -1.617 0.1487 -0.3349 0.9304 Baa -0.7058 3.390 1.209 1.131 0.4582 0.8502 0.2592 9 N(14) Bbb -0.4695 2.255 0.805 0.752 0.8735 -0.3768 -0.3082 Bcc 1.1753 -5.644 -2.014 -1.883 0.1644 -0.3676 0.9153 Baa -3.6856 -70.709 -25.231 -23.586 0.8909 0.4538 0.0205 30 Cl(35) Bbb 1.7599 33.763 12.047 11.262 -0.0512 0.0554 0.9972 Bcc 1.9258 36.946 13.183 12.324 -0.4513 0.8894 -0.0726 Baa -0.8391 4.030 1.438 1.344 0.8513 -0.5095 0.1254 33 N(14) Bbb -0.3349 1.608 0.574 0.536 0.5129 0.8584 0.0066 Bcc 1.1739 -5.638 -2.012 -1.881 -0.1110 0.0587 0.9921 Baa -0.9372 4.501 1.606 1.501 0.9193 0.3088 -0.2440 37 N(14) Bbb -0.2777 1.334 0.476 0.445 0.0901 0.4383 0.8943 Bcc 1.2150 -5.835 -2.082 -1.946 -0.3831 0.8441 -0.3751 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 6 09:36:57 2024, MaxMem= 2147483648 cpu: 1.8 elap: 0.3 FitSet: NAtFit= 53 NAtPot= 53 NAtFrz= 0 MDM= 57 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 8 1.40 5 6 1.50 6 7 1.50 7 6 1.50 8 8 1.40 9 7 1.50 10 6 1.50 11 6 1.50 12 1 1.20 13 1 1.20 14 1 1.20 15 6 1.50 16 6 1.50 17 1 1.20 18 1 1.20 19 1 1.20 20 9 1.35 21 9 1.35 22 9 1.35 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 6 1.50 28 1 1.20 29 6 1.50 30 17 1.70 31 1 1.20 32 9 1.35 33 7 1.50 34 8 1.40 35 1 1.20 36 16 1.75 37 7 1.50 38 8 1.40 39 8 1.40 40 6 1.50 41 6 1.50 42 1 1.20 43 1 1.20 44 1 1.20 45 6 1.50 46 6 1.50 47 1 1.20 48 1 1.20 49 1 1.20 50 1 1.20 51 1 1.20 52 1 1.20 53 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at -5.860754 1.180654 0.777630 Atomic Center 2 is at -6.423019 2.008899 -0.399624 Atomic Center 3 is at -6.924126 0.442319 1.365750 Atomic Center 4 is at -1.560172 -1.795675 -1.017419 Atomic Center 5 is at -2.507963 -1.117789 -0.606308 Atomic Center 6 is at -2.323815 0.214362 -0.148875 Atomic Center 7 is at -3.482432 0.913179 0.295760 Atomic Center 8 is at -3.391700 2.060591 0.737919 Atomic Center 9 is at -4.761534 0.320463 0.269661 Atomic Center 10 is at -4.913363 -1.058640 -0.234204 Atomic Center 11 is at -3.826126 -1.717544 -0.639382 Atomic Center 12 is at -5.452908 1.885659 1.512476 Atomic Center 13 is at -5.615199 2.610067 -0.841828 Atomic Center 14 is at -7.215756 2.674296 -0.030755 Atomic Center 15 is at -0.969942 0.832799 -0.123598 Atomic Center 16 is at -6.260066 -1.826389 -0.323267 Atomic Center 17 is at -3.916437 -2.707220 -0.997947 Atomic Center 18 is at -6.834767 1.334802 -1.161011 Atomic Center 19 is at -7.625147 1.066891 1.674532 Atomic Center 20 is at -7.239230 -1.060937 -0.916666 Atomic Center 21 is at -6.688341 -2.112857 0.958028 Atomic Center 22 is at -6.120101 -3.013613 -1.011869 Atomic Center 23 is at 0.109010 0.063032 0.072201 Atomic Center 24 is at 1.470555 0.617248 0.126494 Atomic Center 25 is at 1.645513 1.942667 -0.032177 Atomic Center 26 is at 0.491038 2.798151 -0.262295 Atomic Center 27 is at -0.740701 2.303753 -0.308779 Atomic Center 28 is at -0.009229 -0.975009 0.213578 Atomic Center 29 is at 2.565778 -0.388616 0.367096 Atomic Center 30 is at 3.186666 2.719369 0.004056 Atomic Center 31 is at 0.637141 3.837821 -0.406815 Atomic Center 32 is at -1.738484 3.156921 -0.563882 Atomic Center 33 is at 3.934123 -0.089132 0.503340 Atomic Center 34 is at 2.237170 -1.576653 0.450447 Atomic Center 35 is at 4.258808 0.815576 0.462680 Atomic Center 36 is at 5.040392 -1.362521 0.766856 Atomic Center 37 is at 6.681837 -0.910716 0.346877 Atomic Center 38 is at 4.629216 -2.578250 -0.041749 Atomic Center 39 is at 5.002267 -1.716995 2.241257 Atomic Center 40 is at 7.048327 0.287182 1.160501 Atomic Center 41 is at 6.847263 -0.754125 -1.167015 Atomic Center 42 is at 8.090983 0.575340 0.977283 Atomic Center 43 is at 6.927914 0.043126 2.225316 Atomic Center 44 is at 6.386605 1.127079 0.909475 Atomic Center 45 is at 8.324060 -0.464661 -1.530480 Atomic Center 46 is at 5.988899 0.388010 -1.760180 Atomic Center 47 is at 6.551942 -1.700606 -1.640863 Atomic Center 48 is at 8.419547 -0.401903 -2.624545 Atomic Center 49 is at 8.959685 -1.278442 -1.153649 Atomic Center 50 is at 8.645532 0.487311 -1.087616 Atomic Center 51 is at 6.143019 0.425470 -2.847681 Atomic Center 52 is at 6.283387 1.350251 -1.320228 Atomic Center 53 is at 4.928693 0.200521 -1.552472 ESP Fit Center 54 is at -5.655909 0.825852 2.837279 ESP Fit Center 55 is at -5.458936 0.484685 2.717777 ESP Fit Center 56 is at -5.340712 0.136269 2.523716 ESP Fit Center 57 is at -4.998554 0.394655 2.523716 ESP Fit Center 58 is at -5.243894 -0.170081 2.262554 ESP Fit Center 59 is at -6.211692 3.478709 1.085301 ESP Fit Center 60 is at -5.431129 3.445900 0.767074 ESP Fit Center 61 is at -5.803848 3.641518 0.767074 ESP Fit Center 62 is at -5.903974 3.878328 0.404012 ESP Fit Center 63 is at -6.111130 4.044797 0.010066 ESP Fit Center 64 is at -8.388211 1.392316 0.010066 ESP Fit Center 65 is at -8.223866 1.009347 0.010066 ESP Fit Center 66 is at -6.423019 4.108899 -0.399624 ESP Fit Center 67 is at -8.482668 1.599210 -0.399624 ESP Fit Center 68 is at -8.363166 1.205264 -0.399624 ESP Fit Center 69 is at -6.527338 4.065905 -0.809313 ESP Fit Center 70 is at -8.472100 1.800528 -0.809313 ESP Fit Center 71 is at -6.736899 3.923488 -1.203259 ESP Fit Center 72 is at -8.351792 2.218666 -1.203259 ESP Fit Center 73 is at -6.633486 3.742254 -1.566321 ESP Fit Center 74 is at -7.042189 3.641518 -1.566321 ESP Fit Center 75 is at -7.414909 3.445900 -1.566321 ESP Fit Center 76 is at -7.729983 3.166769 -1.566321 ESP Fit Center 77 is at -7.969101 2.820346 -1.566321 ESP Fit Center 78 is at -8.118367 2.426765 -1.566321 ESP Fit Center 79 is at -6.634345 3.478709 -1.884548 ESP Fit Center 80 is at -7.039878 3.359634 -1.884548 ESP Fit Center 81 is at -7.395437 3.131130 -1.884548 ESP Fit Center 82 is at -7.672216 2.811710 -1.884548 ESP Fit Center 83 is at -5.173821 1.206089 -1.884548 ESP Fit Center 84 is at -6.742300 3.131059 -2.145710 ESP Fit Center 85 is at -7.126111 2.939944 -2.145710 ESP Fit Center 86 is at -7.414965 2.623086 -2.145710 ESP Fit Center 87 is at -5.335106 1.587439 -2.145710 ESP Fit Center 88 is at -6.423019 2.812534 -2.339771 ESP Fit Center 89 is at -6.824836 2.704868 -2.339771 ESP Fit Center 90 is at -6.218174 2.363701 -2.459273 ESP Fit Center 91 is at -6.924126 0.442319 3.325750 ESP Fit Center 92 is at -6.516619 0.442319 3.282920 ESP Fit Center 93 is at -6.720372 0.795231 3.282920 ESP Fit Center 94 is at -7.127879 0.795231 3.282920 ESP Fit Center 95 is at -7.331633 0.442319 3.282920 ESP Fit Center 96 is at -7.127879 0.089408 3.282920 ESP Fit Center 97 is at -6.720372 0.089408 3.282920 ESP Fit Center 98 is at -6.126922 0.442319 3.156299 ESP Fit Center 99 is at -6.233727 0.840921 3.156299 ESP Fit Center 100 is at -6.525524 1.132718 3.156299 ESP Fit Center 101 is at -7.614525 0.043717 3.156299 ESP Fit Center 102 is at -7.322728 -0.248080 3.156299 ESP Fit Center 103 is at -6.924126 -0.354885 3.156299 ESP Fit Center 104 is at -6.525524 -0.248080 3.156299 ESP Fit Center 105 is at -6.233727 0.043717 3.156299 ESP Fit Center 106 is at -5.772067 0.442319 2.951424 ESP Fit Center 107 is at -5.849863 0.858491 2.951424 ESP Fit Center 108 is at -6.072744 1.218456 2.951424 ESP Fit Center 109 is at -6.410609 1.473600 2.951424 ESP Fit Center 110 is at -7.903626 -0.164162 2.951424 ESP Fit Center 111 is at -7.618397 -0.477044 2.951424 ESP Fit Center 112 is at -7.239402 -0.665761 2.951424 ESP Fit Center 113 is at -6.817827 -0.704825 2.951424 ESP Fit Center 114 is at -6.410609 -0.588962 2.951424 ESP Fit Center 115 is at -6.072744 -0.333818 2.951424 ESP Fit Center 116 is at -5.849863 0.026147 2.951424 ESP Fit Center 117 is at -8.149465 -0.345159 2.677246 ESP Fit Center 118 is at -7.877972 -0.658478 2.677246 ESP Fit Center 119 is at -7.529204 -0.882618 2.677246 ESP Fit Center 120 is at -7.131417 -0.999419 2.677246 ESP Fit Center 121 is at -6.716835 -0.999419 2.677246 ESP Fit Center 122 is at -6.319047 -0.882618 2.677246 ESP Fit Center 123 is at -5.970279 -0.658478 2.677246 ESP Fit Center 124 is at -5.698786 -0.345159 2.677246 ESP Fit Center 125 is at -5.526563 0.031958 2.677246 ESP Fit Center 126 is at -8.297359 -0.555393 2.345750 ESP Fit Center 127 is at -8.006096 -0.865558 2.345750 ESP Fit Center 128 is at -7.646848 -1.093543 2.345750 ESP Fit Center 129 is at -6.014608 -0.990851 2.345750 ESP Fit Center 130 is at -5.686767 -0.719638 2.345750 ESP Fit Center 131 is at -5.436674 -0.375414 2.345750 ESP Fit Center 132 is at -8.603596 -0.366471 1.971424 ESP Fit Center 133 is at -8.381515 -0.719910 1.971424 ESP Fit Center 134 is at -8.086355 -1.015070 1.971424 ESP Fit Center 135 is at -5.466737 -0.719910 1.971424 ESP Fit Center 136 is at -8.771351 -0.180083 1.570626 ESP Fit Center 137 is at -8.594366 -0.562631 1.570626 ESP Fit Center 138 is at -8.339282 -0.898188 1.570626 ESP Fit Center 139 is at -8.771351 -0.180083 1.160874 ESP Fit Center 140 is at -8.594366 -0.562631 1.160874 ESP Fit Center 141 is at -8.339282 -0.898188 1.160874 ESP Fit Center 142 is at -8.741461 0.027524 0.760077 ESP Fit Center 143 is at -8.603596 -0.366471 0.760077 ESP Fit Center 144 is at -8.381515 -0.719910 0.760077 ESP Fit Center 145 is at -8.608151 0.229577 0.385750 ESP Fit Center 146 is at -8.502338 -0.182539 0.385750 ESP Fit Center 147 is at -8.321689 0.852681 0.054254 ESP Fit Center 148 is at -8.380690 0.442319 0.054254 ESP Fit Center 149 is at -8.056569 0.654010 -0.219923 ESP Fit Center 150 is at -1.356419 -2.148587 0.899750 ESP Fit Center 151 is at -1.560172 -2.592879 0.773130 ESP Fit Center 152 is at -1.161570 -2.486074 0.773130 ESP Fit Center 153 is at -1.875448 -2.903755 0.568254 ESP Fit Center 154 is at -1.453874 -2.942820 0.568254 ESP Fit Center 155 is at -1.046655 -2.826956 0.568254 ESP Fit Center 156 is at -0.708790 -2.571813 0.568254 ESP Fit Center 157 is at -2.165251 -3.120612 0.294077 ESP Fit Center 158 is at -1.767463 -3.237413 0.294077 ESP Fit Center 159 is at -1.352882 -3.237413 0.294077 ESP Fit Center 160 is at -0.955094 -3.120612 0.294077 ESP Fit Center 161 is at -0.606326 -2.896473 0.294077 ESP Fit Center 162 is at -2.282894 -3.331538 -0.037419 ESP Fit Center 163 is at -1.878235 -3.463019 -0.037419 ESP Fit Center 164 is at -1.453591 -3.489736 -0.037419 ESP Fit Center 165 is at -1.035644 -3.410008 -0.037419 ESP Fit Center 166 is at -0.650655 -3.228846 -0.037419 ESP Fit Center 167 is at -0.322814 -2.957632 -0.037419 ESP Fit Center 168 is at -2.368962 -3.475145 -0.411746 ESP Fit Center 169 is at -1.974967 -3.613010 -0.411746 ESP Fit Center 170 is at -1.560172 -3.659746 -0.411746 ESP Fit Center 171 is at -1.145377 -3.613010 -0.411746 ESP Fit Center 172 is at -0.751382 -3.475145 -0.411746 ESP Fit Center 173 is at -0.397943 -3.253065 -0.411746 ESP Fit Center 174 is at -0.102783 -2.957904 -0.411746 ESP Fit Center 175 is at 0.119297 -2.604465 -0.411746 ESP Fit Center 176 is at -2.281669 -3.606495 -0.812543 ESP Fit Center 177 is at -1.875528 -3.719260 -0.812543 ESP Fit Center 178 is at -1.454641 -3.742080 -0.812543 ESP Fit Center 179 is at -1.038689 -3.673888 -0.812543 ESP Fit Center 180 is at -0.647121 -3.517873 -0.812543 ESP Fit Center 181 is at -0.298246 -3.281330 -0.812543 ESP Fit Center 182 is at -0.008378 -2.975319 -0.812543 ESP Fit Center 183 is at 0.208931 -2.614150 -0.812543 ESP Fit Center 184 is at 0.389091 -1.795675 -1.222295 ESP Fit Center 185 is at -2.281669 -3.606495 -1.222295 ESP Fit Center 186 is at -1.875528 -3.719260 -1.222295 ESP Fit Center 187 is at -1.454641 -3.742080 -1.222295 ESP Fit Center 188 is at -1.038689 -3.673888 -1.222295 ESP Fit Center 189 is at -0.647121 -3.517873 -1.222295 ESP Fit Center 190 is at -0.298246 -3.281330 -1.222295 ESP Fit Center 191 is at -0.008378 -2.975319 -1.222295 ESP Fit Center 192 is at 0.208931 -2.614150 -1.222295 ESP Fit Center 193 is at 0.343518 -2.214709 -1.222295 ESP Fit Center 194 is at 0.303899 -1.795675 -1.623093 ESP Fit Center 195 is at 0.257162 -1.380881 -1.623093 ESP Fit Center 196 is at -2.368962 -3.475145 -1.623093 ESP Fit Center 197 is at -1.974967 -3.613010 -1.623093 ESP Fit Center 198 is at -1.560172 -3.659746 -1.623093 ESP Fit Center 199 is at -1.145377 -3.613010 -1.623093 ESP Fit Center 200 is at -0.751382 -3.475145 -1.623093 ESP Fit Center 201 is at -0.397943 -3.253065 -1.623093 ESP Fit Center 202 is at -0.102783 -2.957904 -1.623093 ESP Fit Center 203 is at 0.119297 -2.604465 -1.623093 ESP Fit Center 204 is at 0.257162 -2.210470 -1.623093 ESP Fit Center 205 is at 0.137238 -1.795675 -1.997419 ESP Fit Center 206 is at 0.083910 -1.373547 -1.997419 ESP Fit Center 207 is at -0.072721 -0.977942 -1.997419 ESP Fit Center 208 is at -0.322814 -0.633718 -1.997419 ESP Fit Center 209 is at -0.650655 -0.362505 -1.997419 ESP Fit Center 210 is at -1.035644 -0.181343 -1.997419 ESP Fit Center 211 is at -2.282894 -3.331538 -1.997419 ESP Fit Center 212 is at -1.878235 -3.463019 -1.997419 ESP Fit Center 213 is at -1.453591 -3.489736 -1.997419 ESP Fit Center 214 is at -1.035644 -3.410008 -1.997419 ESP Fit Center 215 is at -0.650655 -3.228846 -1.997419 ESP Fit Center 216 is at -0.322814 -2.957632 -1.997419 ESP Fit Center 217 is at -0.072721 -2.613409 -1.997419 ESP Fit Center 218 is at 0.083910 -2.217804 -1.997419 ESP Fit Center 219 is at -0.103608 -1.795675 -2.328915 ESP Fit Center 220 is at -0.162609 -1.385314 -2.328915 ESP Fit Center 221 is at -0.334833 -1.008197 -2.328915 ESP Fit Center 222 is at -0.606326 -0.694878 -2.328915 ESP Fit Center 223 is at -0.955094 -0.470738 -2.328915 ESP Fit Center 224 is at -1.352882 -0.353937 -2.328915 ESP Fit Center 225 is at -2.785512 -2.583153 -2.328915 ESP Fit Center 226 is at -2.514019 -2.896473 -2.328915 ESP Fit Center 227 is at -2.165251 -3.120612 -2.328915 ESP Fit Center 228 is at -1.767463 -3.237413 -2.328915 ESP Fit Center 229 is at -1.352882 -3.237413 -2.328915 ESP Fit Center 230 is at -0.955094 -3.120612 -2.328915 ESP Fit Center 231 is at -0.606326 -2.896473 -2.328915 ESP Fit Center 232 is at -0.334833 -2.583153 -2.328915 ESP Fit Center 233 is at -0.162609 -2.206037 -2.328915 ESP Fit Center 234 is at -0.408113 -1.795675 -2.603093 ESP Fit Center 235 is at -0.485909 -1.379504 -2.603093 ESP Fit Center 236 is at -0.708790 -1.019538 -2.603093 ESP Fit Center 237 is at -1.046655 -0.764394 -2.603093 ESP Fit Center 238 is at -1.453874 -0.648531 -2.603093 ESP Fit Center 239 is at -1.875448 -0.687595 -2.603093 ESP Fit Center 240 is at -2.692615 -2.007366 -2.603093 ESP Fit Center 241 is at -2.539673 -2.402156 -2.603093 ESP Fit Center 242 is at -2.254443 -2.715038 -2.603093 ESP Fit Center 243 is at -1.875448 -2.903755 -2.603093 ESP Fit Center 244 is at -1.453874 -2.942820 -2.603093 ESP Fit Center 245 is at -1.046655 -2.826956 -2.603093 ESP Fit Center 246 is at -0.708790 -2.571813 -2.603093 ESP Fit Center 247 is at -0.485909 -2.211847 -2.603093 ESP Fit Center 248 is at -0.762968 -1.795675 -2.807968 ESP Fit Center 249 is at -0.869773 -1.397073 -2.807968 ESP Fit Center 250 is at -1.161570 -1.105277 -2.807968 ESP Fit Center 251 is at -1.560172 -0.998472 -2.807968 ESP Fit Center 252 is at -1.958774 -1.105277 -2.807968 ESP Fit Center 253 is at -2.250571 -1.397073 -2.807968 ESP Fit Center 254 is at -2.357376 -1.795675 -2.807968 ESP Fit Center 255 is at -2.250571 -2.194277 -2.807968 ESP Fit Center 256 is at -1.958774 -2.486074 -2.807968 ESP Fit Center 257 is at -1.560172 -2.592879 -2.807968 ESP Fit Center 258 is at -1.161570 -2.486074 -2.807968 ESP Fit Center 259 is at -0.869773 -2.194277 -2.807968 ESP Fit Center 260 is at -1.152665 -1.795675 -2.934588 ESP Fit Center 261 is at -1.356419 -1.442764 -2.934588 ESP Fit Center 262 is at -1.763926 -1.442764 -2.934588 ESP Fit Center 263 is at -1.967679 -1.795675 -2.934588 ESP Fit Center 264 is at -1.763926 -2.148587 -2.934588 ESP Fit Center 265 is at -1.356419 -2.148587 -2.934588 ESP Fit Center 266 is at -1.560172 -1.795675 -2.977419 ESP Fit Center 267 is at -2.507963 -1.117789 1.493692 ESP Fit Center 268 is at -2.917653 -1.117789 1.453342 ESP Fit Center 269 is at -2.712808 -1.472590 1.453342 ESP Fit Center 270 is at -2.303118 -1.472590 1.453342 ESP Fit Center 271 is at -3.311598 -1.117789 1.333839 ESP Fit Center 272 is at -2.909780 -1.813757 1.333839 ESP Fit Center 273 is at -2.507963 -1.921424 1.333839 ESP Fit Center 274 is at -2.106145 -1.813757 1.333839 ESP Fit Center 275 is at -1.811994 -1.519606 1.333839 ESP Fit Center 276 is at -2.827245 -2.239948 1.139779 ESP Fit Center 277 is at -2.400314 -2.279509 1.139779 ESP Fit Center 278 is at -1.987921 -2.162174 1.139779 ESP Fit Center 279 is at -1.645763 -1.903788 1.139779 ESP Fit Center 280 is at -1.420050 -1.539249 1.139779 ESP Fit Center 281 is at -2.296636 -2.587599 0.878617 ESP Fit Center 282 is at -1.891103 -2.468523 0.878617 ESP Fit Center 283 is at -2.297495 -2.851144 0.560390 ESP Fit Center 284 is at -1.535544 0.004442 -2.091232 ESP Fit Center 285 is at -3.124823 0.232946 -2.091232 ESP Fit Center 286 is at -3.480381 0.004442 -2.091232 ESP Fit Center 287 is at -1.645763 -0.331790 -2.352394 ESP Fit Center 288 is at -1.987921 -0.073404 -2.352394 ESP Fit Center 289 is at -2.400314 0.043932 -2.352394 ESP Fit Center 290 is at -2.827245 0.004371 -2.352394 ESP Fit Center 291 is at -3.211055 -0.186744 -2.352394 ESP Fit Center 292 is at -3.499909 -0.503602 -2.352394 ESP Fit Center 293 is at -2.106145 -0.421820 -2.546455 ESP Fit Center 294 is at -2.507963 -0.314154 -2.546455 ESP Fit Center 295 is at -2.909780 -0.421820 -2.546455 ESP Fit Center 296 is at -3.203931 -0.715971 -2.546455 ESP Fit Center 297 is at -2.909780 -1.813757 -2.546455 ESP Fit Center 298 is at -2.303118 -0.762987 -2.665957 ESP Fit Center 299 is at -2.712808 -0.762987 -2.665957 ESP Fit Center 300 is at -2.917653 -1.117789 -2.665957 ESP Fit Center 301 is at -2.712808 -1.472590 -2.665957 ESP Fit Center 302 is at -2.507963 -1.117789 -2.706308 ESP Fit Center 303 is at -2.323815 0.214362 1.951125 ESP Fit Center 304 is at -1.914125 0.214362 1.910774 ESP Fit Center 305 is at -2.118970 0.569164 1.910774 ESP Fit Center 306 is at -2.528659 -0.140440 1.910774 ESP Fit Center 307 is at -2.118970 -0.140440 1.910774 ESP Fit Center 308 is at -1.921997 0.910330 1.791272 ESP Fit Center 309 is at -2.725632 -0.481607 1.791272 ESP Fit Center 310 is at -2.323815 -0.589273 1.791272 ESP Fit Center 311 is at -1.921997 -0.481607 1.791272 ESP Fit Center 312 is at -1.627846 -0.187456 1.791272 ESP Fit Center 313 is at -3.026907 -0.716683 1.597211 ESP Fit Center 314 is at -2.643096 -0.907798 1.597211 ESP Fit Center 315 is at -2.216165 -0.947359 1.597211 ESP Fit Center 316 is at -1.803773 -0.830023 1.597211 ESP Fit Center 317 is at -1.461615 -0.571637 1.597211 ESP Fit Center 318 is at -3.296233 -0.907869 1.336049 ESP Fit Center 319 is at -1.706955 -1.136373 1.336049 ESP Fit Center 320 is at -1.351396 -0.907869 1.336049 ESP Fit Center 321 is at -2.535141 1.684172 -1.633799 ESP Fit Center 322 is at -2.940674 1.565097 -1.633799 ESP Fit Center 323 is at -2.216165 1.376083 -1.894961 ESP Fit Center 324 is at -2.643096 1.336522 -1.894961 ESP Fit Center 325 is at -3.026907 1.145407 -1.894961 ESP Fit Center 326 is at -3.315761 0.828549 -1.894961 ESP Fit Center 327 is at -3.470647 0.428742 -1.894961 ESP Fit Center 328 is at -1.520179 0.214362 -2.089022 ESP Fit Center 329 is at -1.921997 0.910330 -2.089022 ESP Fit Center 330 is at -2.323815 1.017997 -2.089022 ESP Fit Center 331 is at -2.725632 0.910330 -2.089022 ESP Fit Center 332 is at -3.019783 0.616180 -2.089022 ESP Fit Center 333 is at -1.914125 0.214362 -2.208524 ESP Fit Center 334 is at -2.118970 0.569164 -2.208524 ESP Fit Center 335 is at -2.528659 0.569164 -2.208524 ESP Fit Center 336 is at -2.323815 0.214362 -2.248875 ESP Fit Center 337 is at -3.482432 0.913179 2.395760 ESP Fit Center 338 is at -3.072743 0.913179 2.355409 ESP Fit Center 339 is at 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1295 is at -6.120101 -3.013613 -2.901869 ESP Fit Center 1296 is at 0.109010 0.063032 2.172201 ESP Fit Center 1297 is at 0.518700 0.063032 2.131850 ESP Fit Center 1298 is at 0.313855 0.417833 2.131850 ESP Fit Center 1299 is at -0.095835 0.417833 2.131850 ESP Fit Center 1300 is at -0.300680 0.063032 2.131850 ESP Fit Center 1301 is at -0.095835 -0.291770 2.131850 ESP Fit Center 1302 is at 0.313855 -0.291770 2.131850 ESP Fit Center 1303 is at 0.510827 0.759000 2.012348 ESP Fit Center 1304 is at 0.109010 0.866667 2.012348 ESP Fit Center 1305 is at -0.292808 0.759000 2.012348 ESP Fit Center 1306 is at -0.586959 0.464849 2.012348 ESP Fit Center 1307 is at -0.694625 0.063032 2.012348 ESP Fit Center 1308 is at -0.586959 -0.338786 2.012348 ESP Fit Center 1309 is at -0.292808 -0.632937 2.012348 ESP Fit Center 1310 is at 0.109010 -0.740604 2.012348 ESP Fit Center 1311 is at 0.510827 -0.632937 2.012348 ESP Fit Center 1312 is at 0.804978 -0.338786 2.012348 ESP Fit Center 1313 is at 0.216659 1.224752 1.818287 ESP Fit Center 1314 is at -0.210272 1.185191 1.818287 ESP Fit Center 1315 is at -1.037822 -0.151349 1.818287 ESP Fit Center 1316 is at -0.882936 -0.551156 1.818287 ESP Fit Center 1317 is at -0.594082 -0.868013 1.818287 ESP Fit Center 1318 is at 0.629052 -0.981353 1.818287 ESP Fit Center 1319 is at 0.971210 -0.722967 1.818287 ESP Fit Center 1320 is at -1.140188 -0.739779 1.557126 ESP Fit Center 1321 is at 0.320337 -1.406778 -1.412723 ESP Fit Center 1322 is at 0.725870 -1.287703 -1.412723 ESP Fit Center 1323 is at 1.081428 -1.059199 -1.412723 ESP Fit Center 1324 is at 0.216659 -1.098689 -1.673885 ESP Fit Center 1325 is at 0.629052 -0.981353 -1.673885 ESP Fit Center 1326 is at 0.971210 -0.722967 -1.673885 ESP Fit Center 1327 is at 0.912645 0.063032 -1.867946 ESP Fit Center 1328 is at 0.804978 0.464849 -1.867946 ESP Fit Center 1329 is at 0.510827 0.759000 -1.867946 ESP Fit Center 1330 is at 0.109010 -0.740604 -1.867946 ESP Fit Center 1331 is at 0.510827 -0.632937 -1.867946 ESP Fit Center 1332 is at 0.804978 -0.338786 -1.867946 ESP Fit Center 1333 is at 0.518700 0.063032 -1.987448 ESP Fit Center 1334 is at 0.313855 0.417833 -1.987448 ESP Fit Center 1335 is at -0.095835 0.417833 -1.987448 ESP Fit Center 1336 is at -0.300680 0.063032 -1.987448 ESP Fit Center 1337 is at -0.095835 -0.291770 -1.987448 ESP Fit Center 1338 is at 0.313855 -0.291770 -1.987448 ESP Fit Center 1339 is at 0.109010 0.063032 -2.027799 ESP Fit Center 1340 is at 1.470555 0.617248 2.226494 ESP Fit Center 1341 is at 1.880245 0.617248 2.186143 ESP Fit Center 1342 is at 1.675400 0.972050 2.186143 ESP Fit Center 1343 is at 1.265710 0.972050 2.186143 ESP Fit Center 1344 is at 1.060865 0.617248 2.186143 ESP Fit Center 1345 is at 1.265710 0.262447 2.186143 ESP Fit Center 1346 is at 1.675400 0.262447 2.186143 ESP Fit Center 1347 is at 2.166523 1.019066 2.066641 ESP Fit Center 1348 is at 1.872372 1.313217 2.066641 ESP Fit Center 1349 is at 1.470555 1.420884 2.066641 ESP Fit Center 1350 is at 1.068737 1.313217 2.066641 ESP Fit Center 1351 is at 0.774586 1.019066 2.066641 ESP Fit Center 1352 is at 0.666920 0.617248 2.066641 ESP Fit Center 1353 is at 0.774586 0.215431 2.066641 ESP Fit Center 1354 is at 1.068737 -0.078720 2.066641 ESP Fit Center 1355 is at 0.767463 1.548293 1.872580 ESP Fit Center 1356 is at 0.478609 1.231436 1.872580 ESP Fit Center 1357 is at 2.637252 0.617248 -1.619592 ESP Fit Center 1358 is at 1.578204 -0.544472 -1.619592 ESP Fit Center 1359 is at 2.274190 0.617248 -1.813653 ESP Fit Center 1360 is at 0.774586 1.019066 -1.813653 ESP Fit Center 1361 is at 1.068737 -0.078720 -1.813653 ESP Fit Center 1362 is at 1.470555 -0.186387 -1.813653 ESP Fit Center 1363 is at 1.872372 -0.078720 -1.813653 ESP Fit Center 1364 is at 2.166523 0.215431 -1.813653 ESP Fit Center 1365 is at 1.880245 0.617248 -1.933155 ESP Fit Center 1366 is at 1.675400 0.972050 -1.933155 ESP Fit Center 1367 is at 1.265710 0.972050 -1.933155 ESP Fit Center 1368 is at 1.060865 0.617248 -1.933155 ESP Fit Center 1369 is at 1.265710 0.262447 -1.933155 ESP Fit Center 1370 is at 1.675400 0.262447 -1.933155 ESP Fit Center 1371 is at 1.470555 0.617248 -1.973506 ESP Fit Center 1372 is at 1.645513 1.942667 2.067823 ESP Fit Center 1373 is at 2.055203 1.942667 2.027472 ESP Fit Center 1374 is at 1.850358 2.297469 2.027472 ESP Fit Center 1375 is at 1.440668 2.297469 2.027472 ESP Fit Center 1376 is at 1.235823 1.942667 2.027472 ESP Fit Center 1377 is at 1.440668 1.587865 2.027472 ESP Fit Center 1378 is at 1.850358 1.587865 2.027472 ESP Fit Center 1379 is at 1.645513 2.746302 1.907970 ESP Fit Center 1380 is at 1.243695 2.638635 1.907970 ESP Fit Center 1381 is at 0.949545 2.344484 1.907970 ESP Fit Center 1382 is at 0.841878 1.942667 1.907970 ESP Fit Center 1383 is at 2.341482 1.540849 1.907970 ESP Fit Center 1384 is at 1.326231 3.064826 1.713909 ESP Fit Center 1385 is at 0.498681 1.728287 1.713909 ESP Fit Center 1386 is at 0.653567 1.328480 -1.778263 ESP Fit Center 1387 is at 2.507713 1.156668 -1.778263 ESP Fit Center 1388 is at 0.949545 1.540849 -1.972324 ESP Fit Center 1389 is at 1.243695 1.246698 -1.972324 ESP Fit Center 1390 is at 1.645513 1.139032 -1.972324 ESP Fit Center 1391 is at 2.047331 1.246698 -1.972324 ESP Fit Center 1392 is at 2.341482 1.540849 -1.972324 ESP Fit Center 1393 is at 2.055203 1.942667 -2.091826 ESP Fit Center 1394 is at 1.850358 2.297469 -2.091826 ESP Fit Center 1395 is at 1.440668 2.297469 -2.091826 ESP Fit Center 1396 is at 1.235823 1.942667 -2.091826 ESP Fit Center 1397 is at 1.440668 1.587865 -2.091826 ESP Fit Center 1398 is at 1.850358 1.587865 -2.091826 ESP Fit Center 1399 is at 1.645513 1.942667 -2.132177 ESP Fit Center 1400 is at 0.491038 2.798151 1.837705 ESP Fit Center 1401 is at 0.900727 2.798151 1.797354 ESP Fit Center 1402 is at 0.695883 3.152953 1.797354 ESP Fit Center 1403 is at 0.286193 3.152953 1.797354 ESP Fit Center 1404 is at 0.081348 2.798151 1.797354 ESP Fit Center 1405 is at 0.286193 2.443350 1.797354 ESP Fit Center 1406 is at 0.695883 2.443350 1.797354 ESP Fit Center 1407 is at 1.187006 3.199969 1.677852 ESP Fit Center 1408 is at 0.892855 3.494120 1.677852 ESP Fit Center 1409 is at 0.491038 3.601786 1.677852 ESP Fit Center 1410 is at 0.089220 3.494120 1.677852 ESP Fit Center 1411 is at -0.204931 3.199969 1.677852 ESP Fit Center 1412 is at 0.089220 2.102183 1.677852 ESP Fit Center 1413 is at 1.353238 3.584150 1.483791 ESP Fit Center 1414 is at 1.011080 3.842536 1.483791 ESP Fit Center 1415 is at 0.598687 3.959872 1.483791 ESP Fit Center 1416 is at 0.171756 3.920311 1.483791 ESP Fit Center 1417 is at -0.212055 3.729196 1.483791 ESP Fit Center 1418 is at -0.500908 3.412338 1.483791 ESP Fit Center 1419 is at 0.171756 1.675992 1.483791 ESP Fit Center 1420 is at 1.463456 3.920382 1.222629 ESP Fit Center 1421 is at 1.107898 4.148886 1.222629 ESP Fit Center 1422 is at 0.702365 4.267961 1.222629 ESP Fit Center 1423 is at 0.279711 4.267961 1.222629 ESP Fit Center 1424 is at -0.125822 4.148886 1.222629 ESP Fit Center 1425 is at -0.481381 3.920382 1.222629 ESP Fit Center 1426 is at -0.500852 4.235152 0.904402 ESP Fit Center 1427 is at 1.740236 3.600962 -1.747219 ESP Fit Center 1428 is at 1.657735 2.798151 -2.008381 ESP Fit Center 1429 is at 1.578951 3.219611 -2.008381 ESP Fit Center 1430 is at 1.353238 3.584150 -2.008381 ESP Fit Center 1431 is at -0.212055 3.729196 -2.008381 ESP Fit Center 1432 is at 0.598687 1.636431 -2.008381 ESP Fit Center 1433 is at 1.294673 2.798151 -2.202442 ESP Fit Center 1434 is at 1.187006 3.199969 -2.202442 ESP Fit Center 1435 is at 0.892855 3.494120 -2.202442 ESP Fit Center 1436 is at 0.491038 3.601786 -2.202442 ESP Fit Center 1437 is at 0.089220 3.494120 -2.202442 ESP Fit Center 1438 is at -0.204931 3.199969 -2.202442 ESP Fit Center 1439 is at 0.491038 1.994516 -2.202442 ESP Fit Center 1440 is at 0.892855 2.102183 -2.202442 ESP Fit Center 1441 is at 1.187006 2.396334 -2.202442 ESP Fit Center 1442 is at 0.900727 2.798151 -2.321944 ESP Fit Center 1443 is at 0.695883 3.152953 -2.321944 ESP Fit Center 1444 is at 0.286193 3.152953 -2.321944 ESP Fit Center 1445 is at 0.081348 2.798151 -2.321944 ESP Fit Center 1446 is at 0.286193 2.443350 -2.321944 ESP Fit Center 1447 is at 0.695883 2.443350 -2.321944 ESP Fit Center 1448 is at 0.491038 2.798151 -2.362295 ESP Fit Center 1449 is at -0.740701 2.303753 1.791221 ESP Fit Center 1450 is at -0.331011 2.303753 1.750870 ESP Fit Center 1451 is at -0.535856 2.658554 1.750870 ESP Fit Center 1452 is at -0.945545 2.658554 1.750870 ESP Fit Center 1453 is at -1.150390 2.303753 1.750870 ESP Fit Center 1454 is at -0.945545 1.948951 1.750870 ESP Fit Center 1455 is at -0.535856 1.948951 1.750870 ESP Fit Center 1456 is at -0.740701 3.107388 1.631368 ESP Fit Center 1457 is at -1.142518 2.999721 1.631368 ESP Fit Center 1458 is at -1.436669 2.705570 1.631368 ESP Fit Center 1459 is at -1.544336 2.303753 1.631368 ESP Fit Center 1460 is at -1.436669 1.901935 1.631368 ESP Fit Center 1461 is at -0.044732 1.901935 1.631368 ESP Fit Center 1462 is at -0.633051 3.465473 1.437307 ESP Fit Center 1463 is at -1.059982 3.425912 1.437307 ESP Fit Center 1464 is at -1.443793 3.234797 1.437307 ESP Fit Center 1465 is at -1.732647 2.917940 1.437307 ESP Fit Center 1466 is at -0.952027 3.773563 1.176145 ESP Fit Center 1467 is at -1.732647 1.689566 -2.054865 ESP Fit Center 1468 is at -0.220659 1.259368 -2.054865 ESP Fit Center 1469 is at 0.121499 1.517754 -2.054865 ESP Fit Center 1470 is at -0.338883 2.999721 -2.248926 ESP Fit Center 1471 is at -0.740701 3.107388 -2.248926 ESP Fit Center 1472 is at -1.544336 2.303753 -2.248926 ESP Fit Center 1473 is at -1.436669 1.901935 -2.248926 ESP Fit Center 1474 is at -1.142518 1.607784 -2.248926 ESP Fit Center 1475 is at -0.740701 1.500118 -2.248926 ESP Fit Center 1476 is at -0.338883 1.607784 -2.248926 ESP Fit Center 1477 is at -0.044732 1.901935 -2.248926 ESP Fit Center 1478 is at -0.331011 2.303753 -2.368428 ESP Fit Center 1479 is at -0.535856 2.658554 -2.368428 ESP Fit Center 1480 is at -0.945545 2.658554 -2.368428 ESP Fit Center 1481 is at -1.150390 2.303753 -2.368428 ESP Fit Center 1482 is at -0.945545 1.948951 -2.368428 ESP Fit Center 1483 is at -0.535856 1.948951 -2.368428 ESP Fit Center 1484 is at -0.740701 2.303753 -2.408779 ESP Fit Center 1485 is at -0.444045 -0.975009 1.836334 ESP Fit Center 1486 is at -0.226637 -1.351571 1.836334 ESP Fit Center 1487 is at 0.208179 -1.351571 1.836334 ESP Fit Center 1488 is at -0.849229 -0.975009 1.668501 ESP Fit Center 1489 is at -0.736690 -1.395009 1.668501 ESP Fit Center 1490 is at -0.429229 -1.702471 1.668501 ESP Fit Center 1491 is at -0.009229 -1.815009 1.668501 ESP Fit Center 1492 is at 0.410771 -1.702471 1.668501 ESP Fit Center 1493 is at -1.176941 -1.193293 1.401518 ESP Fit Center 1494 is at -1.019235 -1.600379 1.401518 ESP Fit Center 1495 is at -0.725122 -1.923006 1.401518 ESP Fit Center 1496 is at -0.334324 -2.117600 1.401518 ESP Fit Center 1497 is at 0.100381 -2.157881 1.401518 ESP Fit Center 1498 is at 0.520282 -2.038409 1.401518 ESP Fit Center 1499 is at -1.075762 -1.964608 1.053578 ESP Fit Center 1500 is at -0.736690 -2.235009 1.053578 ESP Fit Center 1501 is at -0.332979 -2.393454 1.053578 ESP Fit Center 1502 is at 0.099498 -2.425864 1.053578 ESP Fit Center 1503 is at 0.522314 -2.329359 1.053578 ESP Fit Center 1504 is at -0.429229 -2.542471 0.648394 ESP Fit Center 1505 is at -0.009229 -2.597765 0.648394 ESP Fit Center 1506 is at 0.410771 -2.542471 0.648394 ESP Fit Center 1507 is at 0.096259 -2.651694 0.213578 ESP Fit Center 1508 is at 0.509920 -2.572784 0.213578 ESP Fit Center 1509 is at 0.410771 -2.542471 -0.221238 ESP Fit Center 1510 is at 0.522314 -2.329359 -0.626422 ESP Fit Center 1511 is at 0.520282 -2.038409 -0.974361 ESP Fit Center 1512 is at 0.868669 -1.775319 -0.974361 ESP Fit Center 1513 is at 0.410771 -1.702471 -1.241344 ESP Fit Center 1514 is at 2.565778 -0.388616 2.467096 ESP Fit Center 1515 is at 2.975467 -0.388616 2.426745 ESP Fit Center 1516 is at 2.770623 -0.033815 2.426745 ESP Fit Center 1517 is at 2.360933 -0.033815 2.426745 ESP Fit Center 1518 is at 2.156088 -0.388616 2.426745 ESP Fit Center 1519 is at 2.360933 -0.743418 2.426745 ESP Fit Center 1520 is at 2.770623 -0.743418 2.426745 ESP Fit Center 1521 is at 2.565778 0.415019 2.307243 ESP Fit Center 1522 is at 2.163960 0.307352 2.307243 ESP Fit Center 1523 is at 1.869809 0.013201 2.307243 ESP Fit Center 1524 is at 1.762143 -0.388616 2.307243 ESP Fit Center 1525 is at 1.869809 -0.790434 2.307243 ESP Fit Center 1526 is at 2.967595 -1.084585 2.307243 ESP Fit Center 1527 is at 2.673427 0.773104 2.113182 ESP Fit Center 1528 is at 2.246496 0.733543 2.113182 ESP Fit Center 1529 is at 1.418945 -0.174236 2.113182 ESP Fit Center 1530 is at 1.418945 -0.602996 2.113182 ESP Fit Center 1531 is at 2.777104 1.081194 1.852020 ESP Fit Center 1532 is at 3.085820 0.655768 -1.378990 ESP Fit Center 1533 is at 1.573832 -1.002803 -1.378990 ESP Fit Center 1534 is at 3.085820 -1.433001 -1.378990 ESP Fit Center 1535 is at 3.427978 -1.174615 -1.378990 ESP Fit Center 1536 is at 2.967595 0.307352 -1.573051 ESP Fit Center 1537 is at 1.869809 -0.790434 -1.573051 ESP Fit Center 1538 is at 2.163960 -1.084585 -1.573051 ESP Fit Center 1539 is at 2.565778 -1.192251 -1.573051 ESP Fit Center 1540 is at 2.967595 -1.084585 -1.573051 ESP Fit Center 1541 is at 3.261746 -0.790434 -1.573051 ESP Fit Center 1542 is at 2.975467 -0.388616 -1.692553 ESP Fit Center 1543 is at 2.770623 -0.033815 -1.692553 ESP Fit Center 1544 is at 2.360933 -0.033815 -1.692553 ESP Fit Center 1545 is at 2.156088 -0.388616 -1.692553 ESP Fit Center 1546 is at 2.360933 -0.743418 -1.692553 ESP Fit Center 1547 is at 2.770623 -0.743418 -1.692553 ESP Fit Center 1548 is at 2.565778 -0.388616 -1.732904 ESP Fit Center 1549 is at 3.186666 2.719369 2.384056 ESP Fit Center 1550 is at 3.599949 2.719369 2.347899 ESP Fit Center 1551 is at 3.393307 3.077283 2.347899 ESP Fit Center 1552 is at 2.980025 3.077283 2.347899 ESP Fit Center 1553 is at 2.773383 2.719369 2.347899 ESP Fit Center 1554 is at 2.980025 2.361456 2.347899 ESP Fit Center 1555 is at 3.393307 2.361456 2.347899 ESP Fit Center 1556 is at 4.000674 2.719369 2.240525 ESP Fit Center 1557 is at 3.891618 3.126373 2.240525 ESP Fit Center 1558 is at 3.593670 3.424321 2.240525 ESP Fit Center 1559 is at 3.186666 3.533377 2.240525 ESP Fit Center 1560 is at 2.779662 3.424321 2.240525 ESP Fit Center 1561 is at 2.481714 3.126373 2.240525 ESP Fit Center 1562 is at 2.372658 2.719369 2.240525 ESP Fit Center 1563 is at 2.481714 2.312365 2.240525 ESP Fit Center 1564 is at 2.779662 2.014418 2.240525 ESP Fit Center 1565 is at 3.186666 1.905362 2.240525 ESP Fit Center 1566 is at 3.593670 2.014418 2.240525 ESP Fit Center 1567 is at 3.891618 2.312365 2.240525 ESP Fit Center 1568 is at 4.376666 2.719369 2.065197 ESP Fit Center 1569 is at 4.304900 3.126373 2.065197 ESP Fit Center 1570 is at 4.098259 3.484287 2.065197 ESP Fit Center 1571 is at 3.781666 3.749940 2.065197 ESP Fit Center 1572 is at 3.393307 3.891291 2.065197 ESP Fit Center 1573 is at 2.980025 3.891291 2.065197 ESP Fit Center 1574 is at 2.591666 3.749940 2.065197 ESP Fit Center 1575 is at 2.275073 3.484287 2.065197 ESP Fit Center 1576 is at 2.068432 3.126373 2.065197 ESP Fit Center 1577 is at 1.996666 2.719369 2.065197 ESP Fit Center 1578 is at 2.068432 2.312365 2.065197 ESP Fit Center 1579 is at 2.275073 1.954452 2.065197 ESP Fit Center 1580 is at 2.591666 1.688799 2.065197 ESP Fit Center 1581 is at 2.980025 1.547448 2.065197 ESP Fit Center 1582 is at 3.393307 1.547448 2.065197 ESP Fit Center 1583 is at 3.781666 1.688799 2.065197 ESP Fit Center 1584 is at 4.098259 1.954452 2.065197 ESP Fit Center 1585 is at 4.304900 2.312365 2.065197 ESP Fit Center 1586 is at 4.716500 2.719369 1.827242 ESP Fit Center 1587 is at 4.659770 3.132114 1.827242 ESP Fit Center 1588 is at 4.493786 3.514247 1.827242 ESP Fit Center 1589 is at 4.230859 3.837428 1.827242 ESP Fit Center 1590 is at 3.890489 4.077687 1.827242 ESP Fit Center 1591 is at 3.497920 4.217206 1.827242 ESP Fit Center 1592 is at 3.082266 4.245638 1.827242 ESP Fit Center 1593 is at 2.674356 4.160873 1.827242 ESP Fit Center 1594 is at 2.304441 3.969198 1.827242 ESP Fit Center 1595 is at 1.999956 3.684830 1.827242 ESP Fit Center 1596 is at 1.783484 3.328857 1.827242 ESP Fit Center 1597 is at 1.671080 2.927682 1.827242 ESP Fit Center 1598 is at 2.674356 1.277866 1.827242 ESP Fit Center 1599 is at 4.493786 1.924492 1.827242 ESP Fit Center 1600 is at 4.659770 2.306625 1.827242 ESP Fit Center 1601 is at 5.009852 2.719369 1.533891 ESP Fit Center 1602 is at 4.960708 3.139825 1.533891 ESP Fit Center 1603 is at 4.815924 3.537614 1.533891 ESP Fit Center 1604 is at 4.583307 3.891291 1.533891 ESP Fit Center 1605 is at 4.275397 4.181789 1.533891 ESP Fit Center 1606 is at 3.908793 4.393448 1.533891 ESP Fit Center 1607 is at 3.503259 4.514857 1.533891 ESP Fit Center 1608 is at 3.080657 4.539471 1.533891 ESP Fit Center 1609 is at 2.663770 4.465962 1.533891 ESP Fit Center 1610 is at 2.275073 4.298295 1.533891 ESP Fit Center 1611 is at 1.935520 4.045507 1.533891 ESP Fit Center 1612 is at 1.663416 3.721226 1.533891 ESP Fit Center 1613 is at 1.473432 3.342936 1.533891 ESP Fit Center 1614 is at 4.960708 2.298914 1.533891 ESP Fit Center 1615 is at 5.247806 2.719369 1.194056 ESP Fit Center 1616 is at 5.205615 3.134274 1.194056 ESP Fit Center 1617 is at 5.080767 3.532192 1.194056 ESP Fit Center 1618 is at 4.878375 3.896833 1.194056 ESP Fit Center 1619 is at 4.606724 4.213269 1.194056 ESP Fit Center 1620 is at 4.276935 4.468544 1.194056 ESP Fit Center 1621 is at 3.902511 4.652208 1.194056 ESP Fit Center 1622 is at 3.498780 4.756742 1.194056 ESP Fit Center 1623 is at 3.082271 4.777864 1.194056 ESP Fit Center 1624 is at 2.670036 4.714712 1.194056 ESP Fit Center 1625 is at 2.278952 4.569871 1.194056 ESP Fit Center 1626 is at 1.925030 4.349269 1.194056 ESP Fit Center 1627 is at 1.622759 4.061940 1.194056 ESP Fit Center 1628 is at 5.205615 2.304465 1.194056 ESP Fit Center 1629 is at 5.423134 2.719369 0.818064 ESP Fit Center 1630 is at 5.382719 3.142624 0.818064 ESP Fit Center 1631 is at 5.262932 3.550581 0.818064 ESP Fit Center 1632 is at 5.068103 3.928496 0.818064 ESP Fit Center 1633 is at 4.805274 4.262709 0.818064 ESP Fit Center 1634 is at 4.483945 4.541143 0.818064 ESP Fit Center 1635 is at 4.115729 4.753733 0.818064 ESP Fit Center 1636 is at 3.713933 4.892795 0.818064 ESP Fit Center 1637 is at 3.293081 4.953305 0.818064 ESP Fit Center 1638 is at 2.868383 4.933074 0.818064 ESP Fit Center 1639 is at 2.455189 4.832834 0.818064 ESP Fit Center 1640 is at 2.068432 4.656208 0.818064 ESP Fit Center 1641 is at 1.722091 4.409580 0.818064 ESP Fit Center 1642 is at 5.530508 2.719369 0.417339 ESP Fit Center 1643 is at 5.492842 3.137879 0.417339 ESP Fit Center 1644 is at 5.381053 3.542937 0.417339 ESP Fit Center 1645 is at 5.198735 3.921525 0.417339 ESP Fit Center 1646 is at 4.951747 4.261474 0.417339 ESP Fit Center 1647 is at 4.648028 4.551859 0.417339 ESP Fit Center 1648 is at 4.297339 4.783347 0.417339 ESP Fit Center 1649 is at 3.910953 4.948496 0.417339 ESP Fit Center 1650 is at 3.501288 5.042000 0.417339 ESP Fit Center 1651 is at 3.081510 5.060852 0.417339 ESP Fit Center 1652 is at 2.665112 5.004447 0.417339 ESP Fit Center 1653 is at 2.265477 4.874598 0.417339 ESP Fit Center 1654 is at 1.895450 4.675478 0.417339 ESP Fit Center 1655 is at 5.566666 2.719369 0.004056 ESP Fit Center 1656 is at 5.530508 3.132652 0.004056 ESP Fit Center 1657 is at 5.423134 3.533377 0.004056 ESP Fit Center 1658 is at 5.247806 3.909369 0.004056 ESP Fit Center 1659 is at 5.009852 4.249204 0.004056 ESP Fit Center 1660 is at 4.716500 4.542555 0.004056 ESP Fit Center 1661 is at 4.376666 4.780510 0.004056 ESP Fit Center 1662 is at 4.000674 4.955838 0.004056 ESP Fit Center 1663 is at 3.599949 5.063212 0.004056 ESP Fit Center 1664 is at 3.186666 5.099369 0.004056 ESP Fit Center 1665 is at 2.773383 5.063212 0.004056 ESP Fit Center 1666 is at 2.372658 4.955838 0.004056 ESP Fit Center 1667 is at 1.996666 4.780510 0.004056 ESP Fit Center 1668 is at 5.530508 2.306087 0.004056 ESP Fit Center 1669 is at 5.530508 2.719369 -0.409226 ESP Fit Center 1670 is at 5.492842 3.137879 -0.409226 ESP Fit Center 1671 is at 5.381053 3.542937 -0.409226 ESP Fit Center 1672 is at 5.198735 3.921525 -0.409226 ESP Fit Center 1673 is at 4.951747 4.261474 -0.409226 ESP Fit Center 1674 is at 4.648028 4.551859 -0.409226 ESP Fit Center 1675 is at 4.297339 4.783347 -0.409226 ESP Fit Center 1676 is at 3.910953 4.948496 -0.409226 ESP Fit Center 1677 is at 3.501288 5.042000 -0.409226 ESP Fit Center 1678 is at 3.081510 5.060852 -0.409226 ESP Fit Center 1679 is at 2.665112 5.004447 -0.409226 ESP Fit Center 1680 is at 2.265477 4.874598 -0.409226 ESP Fit Center 1681 is at 5.423134 2.719369 -0.809952 ESP Fit Center 1682 is at 5.382719 3.142624 -0.809952 ESP Fit Center 1683 is at 5.262932 3.550581 -0.809952 ESP Fit Center 1684 is at 5.068103 3.928496 -0.809952 ESP Fit Center 1685 is at 4.805274 4.262709 -0.809952 ESP Fit Center 1686 is at 4.483945 4.541143 -0.809952 ESP Fit Center 1687 is at 4.115729 4.753733 -0.809952 ESP Fit Center 1688 is at 3.713933 4.892795 -0.809952 ESP Fit Center 1689 is at 3.293081 4.953305 -0.809952 ESP Fit Center 1690 is at 2.868383 4.933074 -0.809952 ESP Fit Center 1691 is at 2.455189 4.832834 -0.809952 ESP Fit Center 1692 is at 2.068432 4.656208 -0.809952 ESP Fit Center 1693 is at 5.247806 2.719369 -1.185944 ESP Fit Center 1694 is at 5.205615 3.134274 -1.185944 ESP Fit Center 1695 is at 5.080767 3.532192 -1.185944 ESP Fit Center 1696 is at 4.878375 3.896833 -1.185944 ESP Fit Center 1697 is at 4.606724 4.213269 -1.185944 ESP Fit Center 1698 is at 4.276935 4.468544 -1.185944 ESP Fit Center 1699 is at 3.902511 4.652208 -1.185944 ESP Fit Center 1700 is at 3.498780 4.756742 -1.185944 ESP Fit Center 1701 is at 3.082271 4.777864 -1.185944 ESP Fit Center 1702 is at 2.670036 4.714712 -1.185944 ESP Fit Center 1703 is at 2.278952 4.569871 -1.185944 ESP Fit Center 1704 is at 5.009852 2.719369 -1.525778 ESP Fit Center 1705 is at 4.960708 3.139825 -1.525778 ESP Fit Center 1706 is at 4.815924 3.537614 -1.525778 ESP Fit Center 1707 is at 4.583307 3.891291 -1.525778 ESP Fit Center 1708 is at 4.275397 4.181789 -1.525778 ESP Fit Center 1709 is at 3.908793 4.393448 -1.525778 ESP Fit Center 1710 is at 3.503259 4.514857 -1.525778 ESP Fit Center 1711 is at 3.080657 4.539471 -1.525778 ESP Fit Center 1712 is at 2.663770 4.465962 -1.525778 ESP Fit Center 1713 is at 2.275073 4.298295 -1.525778 ESP Fit Center 1714 is at 1.935520 4.045507 -1.525778 ESP Fit Center 1715 is at 3.080657 0.899268 -1.525778 ESP Fit Center 1716 is at 4.716500 2.719369 -1.819129 ESP Fit Center 1717 is at 4.659770 3.132114 -1.819129 ESP Fit Center 1718 is at 4.493786 3.514247 -1.819129 ESP Fit Center 1719 is at 4.230859 3.837428 -1.819129 ESP Fit Center 1720 is at 3.890489 4.077687 -1.819129 ESP Fit Center 1721 is at 3.497920 4.217206 -1.819129 ESP Fit Center 1722 is at 3.082266 4.245638 -1.819129 ESP Fit Center 1723 is at 2.674356 4.160873 -1.819129 ESP Fit Center 1724 is at 2.304441 3.969198 -1.819129 ESP Fit Center 1725 is at 1.999956 3.684830 -1.819129 ESP Fit Center 1726 is at 2.674356 1.277866 -1.819129 ESP Fit Center 1727 is at 3.082266 1.193101 -1.819129 ESP Fit Center 1728 is at 3.497920 1.221533 -1.819129 ESP Fit Center 1729 is at 4.493786 1.924492 -1.819129 ESP Fit Center 1730 is at 4.659770 2.306625 -1.819129 ESP Fit Center 1731 is at 4.376666 2.719369 -2.057084 ESP Fit Center 1732 is at 4.304900 3.126373 -2.057084 ESP Fit Center 1733 is at 4.098259 3.484287 -2.057084 ESP Fit Center 1734 is at 3.781666 3.749940 -2.057084 ESP Fit Center 1735 is at 3.393307 3.891291 -2.057084 ESP Fit Center 1736 is at 2.980025 3.891291 -2.057084 ESP Fit Center 1737 is at 2.591666 3.749940 -2.057084 ESP Fit Center 1738 is at 2.275073 3.484287 -2.057084 ESP Fit Center 1739 is at 2.068432 3.126373 -2.057084 ESP Fit Center 1740 is at 1.996666 2.719369 -2.057084 ESP Fit Center 1741 is at 2.068432 2.312365 -2.057084 ESP Fit Center 1742 is at 2.275073 1.954452 -2.057084 ESP Fit Center 1743 is at 2.591666 1.688799 -2.057084 ESP Fit Center 1744 is at 2.980025 1.547448 -2.057084 ESP Fit Center 1745 is at 3.393307 1.547448 -2.057084 ESP Fit Center 1746 is at 3.781666 1.688799 -2.057084 ESP Fit Center 1747 is at 4.098259 1.954452 -2.057084 ESP Fit Center 1748 is at 4.304900 2.312365 -2.057084 ESP Fit Center 1749 is at 4.000674 2.719369 -2.232412 ESP Fit Center 1750 is at 3.891618 3.126373 -2.232412 ESP Fit Center 1751 is at 3.593670 3.424321 -2.232412 ESP Fit Center 1752 is at 3.186666 3.533377 -2.232412 ESP Fit Center 1753 is at 2.779662 3.424321 -2.232412 ESP Fit Center 1754 is at 2.481714 3.126373 -2.232412 ESP Fit Center 1755 is at 2.372658 2.719369 -2.232412 ESP Fit Center 1756 is at 2.481714 2.312365 -2.232412 ESP Fit Center 1757 is at 2.779662 2.014418 -2.232412 ESP Fit Center 1758 is at 3.186666 1.905362 -2.232412 ESP Fit Center 1759 is at 3.593670 2.014418 -2.232412 ESP Fit Center 1760 is at 3.891618 2.312365 -2.232412 ESP Fit Center 1761 is at 3.599949 2.719369 -2.339786 ESP Fit Center 1762 is at 3.393307 3.077283 -2.339786 ESP Fit Center 1763 is at 2.980025 3.077283 -2.339786 ESP Fit Center 1764 is at 2.773383 2.719369 -2.339786 ESP Fit Center 1765 is at 2.980025 2.361456 -2.339786 ESP Fit Center 1766 is at 3.393307 2.361456 -2.339786 ESP Fit Center 1767 is at 3.186666 2.719369 -2.375944 ESP Fit Center 1768 is at 1.364603 4.257821 1.048108 ESP Fit Center 1769 is at 1.057141 4.565283 1.048108 ESP Fit Center 1770 is at 0.637141 4.677821 1.048108 ESP Fit Center 1771 is at 0.217141 4.565283 1.048108 ESP Fit Center 1772 is at 1.515039 4.638131 0.781125 ESP Fit Center 1773 is at 1.166652 4.901221 0.781125 ESP Fit Center 1774 is at 0.746751 5.020693 0.781125 ESP Fit Center 1775 is at 0.312046 4.980412 0.781125 ESP Fit Center 1776 is at -0.078752 4.785817 0.781125 ESP Fit Center 1777 is at -0.372865 4.463191 0.781125 ESP Fit Center 1778 is at 1.839255 4.657408 0.433185 ESP Fit Center 1779 is at 1.544271 4.975326 0.433185 ESP Fit Center 1780 is at 1.168684 5.192171 0.433185 ESP Fit Center 1781 is at 0.745868 5.288676 0.433185 ESP Fit Center 1782 is at 0.313391 5.256266 0.433185 ESP Fit Center 1783 is at -0.090320 5.097821 0.433185 ESP Fit Center 1784 is at -0.429392 4.827420 0.433185 ESP Fit Center 1785 is at -0.673699 4.469089 0.433185 ESP Fit Center 1786 is at 1.784603 4.985283 0.028001 ESP Fit Center 1787 is at 1.448519 5.243169 0.028001 ESP Fit Center 1788 is at 1.057141 5.405283 0.028001 ESP Fit Center 1789 is at 0.637141 5.460577 0.028001 ESP Fit Center 1790 is at 0.217141 5.405283 0.028001 ESP Fit Center 1791 is at -0.174236 5.243169 0.028001 ESP Fit Center 1792 is at -0.510320 4.985283 0.028001 ESP Fit Center 1793 is at 1.861809 4.987860 -0.406815 ESP Fit Center 1794 is at 1.537330 5.256292 -0.406815 ESP Fit Center 1795 is at 1.156290 5.435596 -0.406815 ESP Fit Center 1796 is at 0.742630 5.514506 -0.406815 ESP Fit Center 1797 is at 0.322341 5.488064 -0.406815 ESP Fit Center 1798 is at -0.078168 5.357931 -0.406815 ESP Fit Center 1799 is at -0.433731 5.132284 -0.406815 ESP Fit Center 1800 is at -0.722007 4.825301 -0.406815 ESP Fit Center 1801 is at 2.042489 4.649199 -0.841631 ESP Fit Center 1802 is at 1.784603 4.985283 -0.841631 ESP Fit Center 1803 is at 1.448519 5.243169 -0.841631 ESP Fit Center 1804 is at 1.057141 5.405283 -0.841631 ESP Fit Center 1805 is at 0.637141 5.460577 -0.841631 ESP Fit Center 1806 is at 0.217141 5.405283 -0.841631 ESP Fit Center 1807 is at -0.174236 5.243169 -0.841631 ESP Fit Center 1808 is at -0.510320 4.985283 -0.841631 ESP Fit Center 1809 is at 1.839255 4.657408 -1.246815 ESP Fit Center 1810 is at 1.544271 4.975326 -1.246815 ESP Fit Center 1811 is at 1.168684 5.192171 -1.246815 ESP Fit Center 1812 is at 0.745868 5.288676 -1.246815 ESP Fit Center 1813 is at 0.313391 5.256266 -1.246815 ESP Fit Center 1814 is at -0.090320 5.097821 -1.246815 ESP Fit Center 1815 is at -0.429392 4.827420 -1.246815 ESP Fit Center 1816 is at 1.744862 4.266955 -1.594754 ESP Fit Center 1817 is at 1.515039 4.638131 -1.594754 ESP Fit Center 1818 is at 1.166652 4.901221 -1.594754 ESP Fit Center 1819 is at 0.746751 5.020693 -1.594754 ESP Fit Center 1820 is at 0.312046 4.980412 -1.594754 ESP Fit Center 1821 is at -0.078752 4.785817 -1.594754 ESP Fit Center 1822 is at -0.372865 4.463191 -1.594754 ESP Fit Center 1823 is at 1.477141 3.837821 -1.861737 ESP Fit Center 1824 is at 1.364603 4.257821 -1.861737 ESP Fit Center 1825 is at 1.057141 4.565283 -1.861737 ESP Fit Center 1826 is at 0.637141 4.677821 -1.861737 ESP Fit Center 1827 is at 0.217141 4.565283 -1.861737 ESP Fit Center 1828 is at -0.090320 4.257821 -1.861737 ESP Fit Center 1829 is at 1.071957 3.837821 -2.029570 ESP Fit Center 1830 is at 0.854549 4.214383 -2.029570 ESP Fit Center 1831 is at 0.419733 4.214383 -2.029570 ESP Fit Center 1832 is at 0.637141 3.837821 -2.086815 ESP Fit Center 1833 is at -1.528202 3.521141 1.278732 ESP Fit Center 1834 is at -1.948766 3.521141 1.278732 ESP Fit Center 1835 is at -1.328464 3.867097 1.138949 ESP Fit Center 1836 is at -1.738484 3.976961 1.138949 ESP Fit Center 1837 is at -2.148504 3.867097 1.138949 ESP Fit Center 1838 is at -1.149286 4.177442 0.913780 ESP Fit Center 1839 is at -1.533858 4.317414 0.913780 ESP Fit Center 1840 is at -1.943110 4.317414 0.913780 ESP Fit Center 1841 is at -2.327682 4.177442 0.913780 ESP Fit Center 1842 is at -2.641187 3.914379 0.913780 ESP Fit Center 1843 is at -0.770821 4.273663 0.614514 ESP Fit Center 1844 is at -1.124641 4.501049 0.614514 ESP Fit Center 1845 is at -1.528191 4.619542 0.614514 ESP Fit Center 1846 is at -1.948777 4.619542 0.614514 ESP Fit Center 1847 is at -2.352327 4.501049 0.614514 ESP Fit Center 1848 is at -2.706146 4.273663 0.614514 ESP Fit Center 1849 is at -0.771165 4.558323 0.256158 ESP Fit Center 1850 is at -1.134652 4.749096 0.256158 ESP Fit Center 1851 is at -1.533230 4.847337 0.256158 ESP Fit Center 1852 is at -1.943737 4.847337 0.256158 ESP Fit Center 1853 is at -2.342316 4.749096 0.256158 ESP Fit Center 1854 is at -2.705802 4.558323 0.256158 ESP Fit Center 1855 is at -3.013071 4.286107 0.256158 ESP Fit Center 1856 is at -0.939004 4.817059 -0.143317 ESP Fit Center 1857 is at -1.328464 4.953337 -0.143317 ESP Fit Center 1858 is at -1.738484 4.999535 -0.143317 ESP Fit Center 1859 is at -2.148504 4.953337 -0.143317 ESP Fit Center 1860 is at -2.537964 4.817059 -0.143317 ESP Fit Center 1861 is at -2.887335 4.597534 -0.143317 ESP Fit Center 1862 is at -3.179097 4.305772 -0.143317 ESP Fit Center 1863 is at -3.398621 3.956401 -0.143317 ESP Fit Center 1864 is at -0.853192 4.826759 -0.563882 ESP Fit Center 1865 is at -1.232855 4.978030 -0.563882 ESP Fit Center 1866 is at -1.636161 5.044149 -0.563882 ESP Fit Center 1867 is at -2.044252 5.022023 -0.563882 ESP Fit Center 1868 is at -2.438045 4.912687 -0.563882 ESP Fit Center 1869 is at -2.799127 4.721253 -0.563882 ESP Fit Center 1870 is at -3.110615 4.456673 -0.563882 ESP Fit Center 1871 is at -3.357944 4.131318 -0.563882 ESP Fit Center 1872 is at -3.529548 3.760401 -0.563882 ESP Fit Center 1873 is at -0.939004 4.817059 -0.984446 ESP Fit Center 1874 is at -1.328464 4.953337 -0.984446 ESP Fit Center 1875 is at -1.738484 4.999535 -0.984446 ESP Fit Center 1876 is at -2.148504 4.953337 -0.984446 ESP Fit Center 1877 is at -2.537964 4.817059 -0.984446 ESP Fit Center 1878 is at -2.887335 4.597534 -0.984446 ESP Fit Center 1879 is at -3.179097 4.305772 -0.984446 ESP Fit Center 1880 is at -3.398621 3.956401 -0.984446 ESP Fit Center 1881 is at -3.534899 3.566941 -0.984446 ESP Fit Center 1882 is at -3.581098 3.156921 -0.984446 ESP Fit Center 1883 is at -0.771165 4.558323 -1.383922 ESP Fit Center 1884 is at -1.134652 4.749096 -1.383922 ESP Fit Center 1885 is at -1.533230 4.847337 -1.383922 ESP Fit Center 1886 is at -1.943737 4.847337 -1.383922 ESP Fit Center 1887 is at -2.342316 4.749096 -1.383922 ESP Fit Center 1888 is at -2.705802 4.558323 -1.383922 ESP Fit Center 1889 is at -3.013071 4.286107 -1.383922 ESP Fit Center 1890 is at -3.246266 3.948266 -1.383922 ESP Fit Center 1891 is at -3.391834 3.564435 -1.383922 ESP Fit Center 1892 is at -3.441315 3.156921 -1.383922 ESP Fit Center 1893 is at -3.391834 2.749407 -1.383922 ESP Fit Center 1894 is at -3.246266 2.365576 -1.383922 ESP Fit Center 1895 is at -0.495396 3.955805 -1.742278 ESP Fit Center 1896 is at -0.770821 4.273663 -1.742278 ESP Fit Center 1897 is at -1.124641 4.501049 -1.742278 ESP Fit Center 1898 is at -1.528191 4.619542 -1.742278 ESP Fit Center 1899 is at -1.948777 4.619542 -1.742278 ESP Fit Center 1900 is at -2.352327 4.501049 -1.742278 ESP Fit Center 1901 is at -2.706146 4.273663 -1.742278 ESP Fit Center 1902 is at -2.981572 3.955805 -1.742278 ESP Fit Center 1903 is at -3.156290 3.573226 -1.742278 ESP Fit Center 1904 is at -3.216145 3.156921 -1.742278 ESP Fit Center 1905 is at -3.156290 2.740616 -1.742278 ESP Fit Center 1906 is at -2.981572 2.358037 -1.742278 ESP Fit Center 1907 is at -2.706146 2.040179 -1.742278 ESP Fit Center 1908 is at -2.352327 1.812793 -1.742278 ESP Fit Center 1909 is at -0.631154 3.559956 -2.041543 ESP Fit Center 1910 is at -0.835780 3.914379 -2.041543 ESP Fit Center 1911 is at -1.149286 4.177442 -2.041543 ESP Fit Center 1912 is at -1.533858 4.317414 -2.041543 ESP Fit Center 1913 is at -1.943110 4.317414 -2.041543 ESP Fit Center 1914 is at -2.327682 4.177442 -2.041543 ESP Fit Center 1915 is at -2.641187 3.914379 -2.041543 ESP Fit Center 1916 is at -2.845814 3.559956 -2.041543 ESP Fit Center 1917 is at -2.916880 3.156921 -2.041543 ESP Fit Center 1918 is at -2.845814 2.753886 -2.041543 ESP Fit Center 1919 is at -2.641187 2.399463 -2.041543 ESP Fit Center 1920 is at -2.327682 2.136400 -2.041543 ESP Fit Center 1921 is at -1.943110 1.996428 -2.041543 ESP Fit Center 1922 is at -0.918444 3.156921 -2.266713 ESP Fit Center 1923 is at -1.028308 3.566941 -2.266713 ESP Fit Center 1924 is at -1.328464 3.867097 -2.266713 ESP Fit Center 1925 is at -1.738484 3.976961 -2.266713 ESP Fit Center 1926 is at -2.148504 3.867097 -2.266713 ESP Fit Center 1927 is at -2.448660 3.566941 -2.266713 ESP Fit Center 1928 is at -2.558524 3.156921 -2.266713 ESP Fit Center 1929 is at -2.448660 2.746901 -2.266713 ESP Fit Center 1930 is at -2.148504 2.446745 -2.266713 ESP Fit Center 1931 is at -1.738484 2.336881 -2.266713 ESP Fit Center 1932 is at -1.317919 3.156921 -2.406496 ESP Fit Center 1933 is at -1.528202 3.521141 -2.406496 ESP Fit Center 1934 is at -1.948766 3.521141 -2.406496 ESP Fit Center 1935 is at -2.159048 3.156921 -2.406496 ESP Fit Center 1936 is at -1.948766 2.792701 -2.406496 ESP Fit Center 1937 is at -1.528202 2.792701 -2.406496 ESP Fit Center 1938 is at -1.738484 3.156921 -2.453882 ESP Fit Center 1939 is at 3.934123 -0.089132 2.603340 ESP Fit Center 1940 is at 4.138968 0.265670 2.562989 ESP Fit Center 1941 is at 3.729278 0.265670 2.562989 ESP Fit Center 1942 is at 3.524433 -0.089132 2.562989 ESP Fit Center 1943 is at 4.335941 0.606836 2.443487 ESP Fit Center 1944 is at 3.934123 0.714503 2.443487 ESP Fit Center 1945 is at 3.532305 0.606836 2.443487 ESP Fit Center 1946 is at 3.238154 0.312685 2.443487 ESP Fit Center 1947 is at 3.130488 -0.089132 2.443487 ESP Fit Center 1948 is at 3.238154 -0.490950 2.443487 ESP Fit Center 1949 is at 4.796323 0.696867 2.249426 ESP Fit Center 1950 is at 4.454165 0.955253 2.249426 ESP Fit Center 1951 is at 4.041772 1.072588 2.249426 ESP Fit Center 1952 is at 3.614841 1.033027 2.249426 ESP Fit Center 1953 is at 3.231031 0.841913 2.249426 ESP Fit Center 1954 is at 2.942177 0.525055 2.249426 ESP Fit Center 1955 is at 3.722796 1.380678 1.988264 ESP Fit Center 1956 is at 3.317263 1.261602 1.988264 ESP Fit Center 1957 is at 2.961704 1.033099 1.988264 ESP Fit Center 1958 is at 2.237170 -1.576653 2.410447 ESP Fit Center 1959 is at 2.644677 -1.576653 2.367617 ESP Fit Center 1960 is at 2.440923 -1.223742 2.367617 ESP Fit Center 1961 is at 2.033416 -1.223742 2.367617 ESP Fit Center 1962 is at 1.829663 -1.576653 2.367617 ESP Fit Center 1963 is at 2.033416 -1.929564 2.367617 ESP Fit Center 1964 is at 2.440923 -1.929564 2.367617 ESP Fit Center 1965 is at 3.034374 -1.576653 2.240996 ESP Fit Center 1966 is at 1.546771 -1.178051 2.240996 ESP Fit Center 1967 is at 1.439966 -1.576653 2.240996 ESP Fit Center 1968 is at 1.546771 -1.975255 2.240996 ESP Fit Center 1969 is at 1.838568 -2.267052 2.240996 ESP Fit Center 1970 is at 2.237170 -2.373857 2.240996 ESP Fit Center 1971 is at 2.635772 -2.267052 2.240996 ESP Fit Center 1972 is at 2.927569 -1.975255 2.240996 ESP Fit Center 1973 is at 1.257670 -0.970172 2.036121 ESP Fit Center 1974 is at 1.104727 -1.364963 2.036121 ESP Fit Center 1975 is at 1.104727 -1.788343 2.036121 ESP Fit Center 1976 is at 1.257670 -2.183134 2.036121 ESP Fit Center 1977 is at 1.542899 -2.496016 2.036121 ESP Fit Center 1978 is at 1.921894 -2.684733 2.036121 ESP Fit Center 1979 is at 2.343468 -2.723798 2.036121 ESP Fit Center 1980 is at 2.750687 -2.607934 2.036121 ESP Fit Center 1981 is at 3.088552 -2.352790 2.036121 ESP Fit Center 1982 is at 0.839607 -1.166292 1.761943 ESP Fit Center 1983 is at 0.780606 -1.576653 1.761943 ESP Fit Center 1984 is at 0.839607 -1.987015 1.761943 ESP Fit Center 1985 is at 1.011830 -2.364131 1.761943 ESP Fit Center 1986 is at 1.283323 -2.677451 1.761943 ESP Fit Center 1987 is at 1.632091 -2.901590 1.761943 ESP Fit Center 1988 is at 2.029879 -3.018391 1.761943 ESP Fit Center 1989 is at 2.444461 -3.018391 1.761943 ESP Fit Center 1990 is at 2.842248 -2.901590 1.761943 ESP Fit Center 1991 is at 3.191016 -2.677451 1.761943 ESP Fit Center 1992 is at 0.658958 -2.201511 1.430447 ESP Fit Center 1993 is at 0.863937 -2.574366 1.430447 ESP Fit Center 1994 is at 1.155200 -2.884530 1.430447 ESP Fit Center 1995 is at 1.514448 -3.112515 1.430447 ESP Fit Center 1996 is at 1.919107 -3.243997 1.430447 ESP Fit Center 1997 is at 2.343751 -3.270713 1.430447 ESP Fit Center 1998 is at 2.761698 -3.190986 1.430447 ESP Fit Center 1999 is at 3.146688 -3.009824 1.430447 ESP Fit Center 2000 is at 0.557700 -2.385443 1.056121 ESP Fit Center 2001 is at 0.779781 -2.738882 1.056121 ESP Fit Center 2002 is at 1.074941 -3.034042 1.056121 ESP Fit Center 2003 is at 1.428380 -3.256123 1.056121 ESP Fit Center 2004 is at 1.822375 -3.393988 1.056121 ESP Fit Center 2005 is at 2.237170 -3.440724 1.056121 ESP Fit Center 2006 is at 2.651965 -3.393988 1.056121 ESP Fit Center 2007 is at 3.045960 -3.256123 1.056121 ESP Fit Center 2008 is at 0.566930 -2.581603 0.655323 ESP Fit Center 2009 is at 0.822014 -2.917160 0.655323 ESP Fit Center 2010 is at 1.143269 -3.190037 0.655323 ESP Fit Center 2011 is at 1.515673 -3.387473 0.655323 ESP Fit Center 2012 is at 1.921814 -3.500237 0.655323 ESP Fit Center 2013 is at 2.342701 -3.523057 0.655323 ESP Fit Center 2014 is at 2.758653 -3.454865 0.655323 ESP Fit Center 2015 is at 0.566930 -2.581603 0.245571 ESP Fit Center 2016 is at 0.822014 -2.917160 0.245571 ESP Fit Center 2017 is at 1.143269 -3.190037 0.245571 ESP Fit Center 2018 is at 1.515673 -3.387473 0.245571 ESP Fit Center 2019 is at 1.921814 -3.500237 0.245571 ESP Fit Center 2020 is at 2.342701 -3.523057 0.245571 ESP Fit Center 2021 is at 2.758653 -3.454865 0.245571 ESP Fit Center 2022 is at 0.779781 -2.738882 -0.155226 ESP Fit Center 2023 is at 1.074941 -3.034042 -0.155226 ESP Fit Center 2024 is at 1.428380 -3.256123 -0.155226 ESP Fit Center 2025 is at 1.822375 -3.393988 -0.155226 ESP Fit Center 2026 is at 2.237170 -3.440724 -0.155226 ESP Fit Center 2027 is at 2.651965 -3.393988 -0.155226 ESP Fit Center 2028 is at 0.863937 -2.574366 -0.529553 ESP Fit Center 2029 is at 1.155200 -2.884530 -0.529553 ESP Fit Center 2030 is at 1.514448 -3.112515 -0.529553 ESP Fit Center 2031 is at 1.919107 -3.243997 -0.529553 ESP Fit Center 2032 is at 2.343751 -3.270713 -0.529553 ESP Fit Center 2033 is at 2.761698 -3.190986 -0.529553 ESP Fit Center 2034 is at 0.839607 -1.987015 -0.861049 ESP Fit Center 2035 is at 1.011830 -2.364131 -0.861049 ESP Fit Center 2036 is at 1.283323 -2.677451 -0.861049 ESP Fit Center 2037 is at 1.632091 -2.901590 -0.861049 ESP Fit Center 2038 is at 2.029879 -3.018391 -0.861049 ESP Fit Center 2039 is at 2.444461 -3.018391 -0.861049 ESP Fit Center 2040 is at 2.842248 -2.901590 -0.861049 ESP Fit Center 2041 is at 1.104727 -1.364963 -1.135226 ESP Fit Center 2042 is at 1.104727 -1.788343 -1.135226 ESP Fit Center 2043 is at 1.257670 -2.183134 -1.135226 ESP Fit Center 2044 is at 1.542899 -2.496016 -1.135226 ESP Fit Center 2045 is at 1.921894 -2.684733 -1.135226 ESP Fit Center 2046 is at 2.343468 -2.723798 -1.135226 ESP Fit Center 2047 is at 2.750687 -2.607934 -1.135226 ESP Fit Center 2048 is at 3.034374 -1.576653 -1.340102 ESP Fit Center 2049 is at 1.546771 -1.178051 -1.340102 ESP Fit Center 2050 is at 1.439966 -1.576653 -1.340102 ESP Fit Center 2051 is at 1.546771 -1.975255 -1.340102 ESP Fit Center 2052 is at 1.838568 -2.267052 -1.340102 ESP Fit Center 2053 is at 2.237170 -2.373857 -1.340102 ESP Fit Center 2054 is at 2.635772 -2.267052 -1.340102 ESP Fit Center 2055 is at 2.927569 -1.975255 -1.340102 ESP Fit Center 2056 is at 2.644677 -1.576653 -1.466722 ESP Fit Center 2057 is at 1.829663 -1.576653 -1.466722 ESP Fit Center 2058 is at 2.033416 -1.929564 -1.466722 ESP Fit Center 2059 is at 2.440923 -1.929564 -1.466722 ESP Fit Center 2060 is at 2.237170 -1.576653 -1.509553 ESP Fit Center 2061 is at 4.476216 1.192138 2.085435 ESP Fit Center 2062 is at 4.986270 1.235576 1.917603 ESP Fit Center 2063 is at 4.678808 1.543038 1.917603 ESP Fit Center 2064 is at 4.258808 1.655576 1.917603 ESP Fit Center 2065 is at 4.788319 1.878976 1.650619 ESP Fit Center 2066 is at 4.932922 0.208638 2.643665 ESP Fit Center 2067 is at 5.040392 0.514288 2.341685 ESP Fit Center 2068 is at 6.804573 -2.541308 1.991856 ESP Fit Center 2069 is at 3.339011 -2.913534 1.604805 ESP Fit Center 2070 is at 3.652978 -3.199753 1.604805 ESP Fit Center 2071 is at 4.827968 -3.654946 1.604805 ESP Fit Center 2072 is at 5.252817 -3.654946 1.604805 ESP Fit Center 2073 is at 5.670432 -3.576881 1.604805 ESP Fit Center 2074 is at 6.066592 -3.423407 1.604805 ESP Fit Center 2075 is at 6.427806 -3.199753 1.604805 ESP Fit Center 2076 is at 6.741773 -2.913534 1.604805 ESP Fit Center 2077 is at 6.997802 -2.574497 1.604805 ESP Fit Center 2078 is at 5.865611 -3.629791 1.192294 ESP Fit Center 2079 is at 6.246782 -3.452048 1.192294 ESP Fit Center 2080 is at 6.591297 -3.210816 1.192294 ESP Fit Center 2081 is at 6.888688 -2.913425 1.192294 ESP Fit Center 2082 is at 6.324945 -3.448767 0.766856 ESP Fit Center 2083 is at 6.659045 -3.201668 0.766856 ESP Fit Center 2084 is at 6.591297 -3.210816 0.341418 ESP Fit Center 2085 is at 3.815392 -1.362521 -1.354907 ESP Fit Center 2086 is at 4.202443 -1.362521 -1.535391 ESP Fit Center 2087 is at 7.201879 -1.955101 2.092963 ESP Fit Center 2088 is at 7.544037 -1.696715 2.092963 ESP Fit Center 2089 is at 7.298697 -2.261451 1.831801 ESP Fit Center 2090 is at 7.654256 -2.032947 1.831801 ESP Fit Center 2091 is at 7.931035 -1.713527 1.831801 ESP Fit Center 2092 is at 7.301008 -2.543335 1.513574 ESP Fit Center 2093 is at 7.673727 -2.347717 1.513574 ESP Fit Center 2094 is at 7.988801 -2.068585 1.513574 ESP Fit Center 2095 is at 8.227920 -1.722163 1.513574 ESP Fit Center 2096 is at 8.377185 -1.328582 1.513574 ESP Fit Center 2097 is at 7.200881 -2.780145 1.150512 ESP Fit Center 2098 is at 7.590618 -2.624859 1.150512 ESP Fit Center 2099 is at 7.937862 -2.389422 1.150512 ESP Fit Center 2100 is at 8.226375 -2.084843 1.150512 ESP Fit Center 2101 is at 8.442667 -1.725362 1.150512 ESP Fit Center 2102 is at 8.576624 -1.327790 1.150512 ESP Fit Center 2103 is at 6.993725 -2.946614 0.756566 ESP Fit Center 2104 is at 7.397164 -2.842156 0.756566 ESP Fit Center 2105 is at 7.771317 -2.658625 0.756566 ESP Fit Center 2106 is at 8.100867 -2.403535 0.756566 ESP Fit Center 2107 is at 8.372322 -2.087328 0.756566 ESP Fit Center 2108 is at 8.574568 -1.722951 0.756566 ESP Fit Center 2109 is at 8.699325 -1.325320 0.756566 ESP Fit Center 2110 is at 7.091527 -2.970365 0.346877 ESP Fit Center 2111 is at 7.485472 -2.850863 0.346877 ESP Fit Center 2112 is at 7.848535 -2.656802 0.346877 ESP Fit Center 2113 is at 8.166761 -2.395640 0.346877 ESP Fit Center 2114 is at 8.427923 -2.077413 0.346877 ESP Fit Center 2115 is at 6.993725 -2.946614 -0.062813 ESP Fit Center 2116 is at 7.397164 -2.842156 -0.062813 ESP Fit Center 2117 is at 7.771317 -2.658625 -0.062813 ESP Fit Center 2118 is at 8.100867 -2.403535 -0.062813 ESP Fit Center 2119 is at 7.200881 -2.780145 -0.456759 ESP Fit Center 2120 is at 7.590618 -2.624859 -0.456759 ESP Fit Center 2121 is at 3.934946 -3.497613 1.543924 ESP Fit Center 2122 is at 4.313940 -3.686330 1.543924 ESP Fit Center 2123 is at 4.735515 -3.725395 1.543924 ESP Fit Center 2124 is at 3.403877 -3.365728 1.269747 ESP Fit Center 2125 is at 3.675370 -3.679048 1.269747 ESP Fit Center 2126 is at 4.024138 -3.903187 1.269747 ESP Fit Center 2127 is at 4.421926 -4.019988 1.269747 ESP Fit Center 2128 is at 4.836507 -4.019988 1.269747 ESP Fit Center 2129 is at 5.234295 -3.903187 1.269747 ESP Fit Center 2130 is at 3.255983 -3.575963 0.938251 ESP Fit Center 2131 is at 3.547247 -3.886127 0.938251 ESP Fit Center 2132 is at 3.906494 -4.114113 0.938251 ESP Fit Center 2133 is at 4.311153 -4.245594 0.938251 ESP Fit Center 2134 is at 4.735797 -4.272311 0.938251 ESP Fit Center 2135 is at 5.153745 -4.192583 0.938251 ESP Fit Center 2136 is at 5.538734 -4.011421 0.938251 ESP Fit Center 2137 is at 5.866575 -3.740207 0.938251 ESP Fit Center 2138 is at 3.171827 -3.740479 0.563924 ESP Fit Center 2139 is at 3.466987 -4.035640 0.563924 ESP Fit Center 2140 is at 3.820426 -4.257720 0.563924 ESP Fit Center 2141 is at 4.214421 -4.395585 0.563924 ESP Fit Center 2142 is at 4.629216 -4.442321 0.563924 ESP Fit Center 2143 is at 5.044011 -4.395585 0.563924 ESP Fit Center 2144 is at 5.438006 -4.257720 0.563924 ESP Fit Center 2145 is at 5.791445 -4.035640 0.563924 ESP Fit Center 2146 is at 6.086605 -3.740479 0.563924 ESP Fit Center 2147 is at 2.958976 -3.583200 0.163127 ESP Fit Center 2148 is at 3.214060 -3.918757 0.163127 ESP Fit Center 2149 is at 3.535315 -4.191634 0.163127 ESP Fit Center 2150 is at 3.907720 -4.389070 0.163127 ESP Fit Center 2151 is at 4.313861 -4.501835 0.163127 ESP Fit Center 2152 is at 4.734747 -4.524655 0.163127 ESP Fit Center 2153 is at 5.150699 -4.456463 0.163127 ESP Fit Center 2154 is at 5.542267 -4.300448 0.163127 ESP Fit Center 2155 is at 5.891142 -4.063905 0.163127 ESP Fit Center 2156 is at 6.181011 -3.757894 0.163127 ESP Fit Center 2157 is at 6.398319 -3.396725 0.163127 ESP Fit Center 2158 is at 2.958976 -3.583200 -0.246625 ESP Fit Center 2159 is at 3.214060 -3.918757 -0.246625 ESP Fit Center 2160 is at 3.535315 -4.191634 -0.246625 ESP Fit Center 2161 is at 3.907720 -4.389070 -0.246625 ESP Fit Center 2162 is at 4.313861 -4.501835 -0.246625 ESP Fit Center 2163 is at 4.734747 -4.524655 -0.246625 ESP Fit Center 2164 is at 5.150699 -4.456463 -0.246625 ESP Fit Center 2165 is at 5.542267 -4.300448 -0.246625 ESP Fit Center 2166 is at 5.891142 -4.063905 -0.246625 ESP Fit Center 2167 is at 6.181011 -3.757894 -0.246625 ESP Fit Center 2168 is at 6.398319 -3.396725 -0.246625 ESP Fit Center 2169 is at 2.949747 -3.387040 -0.647422 ESP Fit Center 2170 is at 3.171827 -3.740479 -0.647422 ESP Fit Center 2171 is at 3.466987 -4.035640 -0.647422 ESP Fit Center 2172 is at 3.820426 -4.257720 -0.647422 ESP Fit Center 2173 is at 4.214421 -4.395585 -0.647422 ESP Fit Center 2174 is at 4.629216 -4.442321 -0.647422 ESP Fit Center 2175 is at 5.044011 -4.395585 -0.647422 ESP Fit Center 2176 is at 5.438006 -4.257720 -0.647422 ESP Fit Center 2177 is at 5.791445 -4.035640 -0.647422 ESP Fit Center 2178 is at 6.086605 -3.740479 -0.647422 ESP Fit Center 2179 is at 6.308686 -3.387040 -0.647422 ESP Fit Center 2180 is at 2.945191 -2.790992 -1.021749 ESP Fit Center 2181 is at 3.051005 -3.203109 -1.021749 ESP Fit Center 2182 is at 3.255983 -3.575963 -1.021749 ESP Fit Center 2183 is at 3.547247 -3.886127 -1.021749 ESP Fit Center 2184 is at 3.906494 -4.114113 -1.021749 ESP Fit Center 2185 is at 4.311153 -4.245594 -1.021749 ESP Fit Center 2186 is at 4.735797 -4.272311 -1.021749 ESP Fit Center 2187 is at 5.153745 -4.192583 -1.021749 ESP Fit Center 2188 is at 5.538734 -4.011421 -1.021749 ESP Fit Center 2189 is at 5.866575 -3.740207 -1.021749 ESP Fit Center 2190 is at 6.116668 -3.395984 -1.021749 ESP Fit Center 2191 is at 3.675370 -1.477453 -1.353245 ESP Fit Center 2192 is at 3.403877 -1.790772 -1.353245 ESP Fit Center 2193 is at 3.231653 -2.167889 -1.353245 ESP Fit Center 2194 is at 3.172652 -2.578250 -1.353245 ESP Fit Center 2195 is at 3.231653 -2.988612 -1.353245 ESP Fit Center 2196 is at 3.403877 -3.365728 -1.353245 ESP Fit Center 2197 is at 3.675370 -3.679048 -1.353245 ESP Fit Center 2198 is at 4.024138 -3.903187 -1.353245 ESP Fit Center 2199 is at 4.421926 -4.019988 -1.353245 ESP Fit Center 2200 is at 4.836507 -4.019988 -1.353245 ESP Fit Center 2201 is at 5.234295 -3.903187 -1.353245 ESP Fit Center 2202 is at 5.583063 -3.679048 -1.353245 ESP Fit Center 2203 is at 5.854556 -3.365728 -1.353245 ESP Fit Center 2204 is at 4.313940 -1.470170 -1.627422 ESP Fit Center 2205 is at 3.934946 -1.658887 -1.627422 ESP Fit Center 2206 is at 3.649716 -1.971769 -1.627422 ESP Fit Center 2207 is at 3.496773 -2.366560 -1.627422 ESP Fit Center 2208 is at 3.496773 -2.789941 -1.627422 ESP Fit Center 2209 is at 3.649716 -3.184731 -1.627422 ESP Fit Center 2210 is at 3.934946 -3.497613 -1.627422 ESP Fit Center 2211 is at 4.313940 -3.686330 -1.627422 ESP Fit Center 2212 is at 4.735515 -3.725395 -1.627422 ESP Fit Center 2213 is at 5.142733 -3.609531 -1.627422 ESP Fit Center 2214 is at 5.480598 -3.354388 -1.627422 ESP Fit Center 2215 is at 4.629216 -1.781047 -1.832298 ESP Fit Center 2216 is at 4.230614 -1.887852 -1.832298 ESP Fit Center 2217 is at 3.938817 -2.179648 -1.832298 ESP Fit Center 2218 is at 3.832012 -2.578250 -1.832298 ESP Fit Center 2219 is at 3.938817 -2.976852 -1.832298 ESP Fit Center 2220 is at 4.230614 -3.268649 -1.832298 ESP Fit Center 2221 is at 4.629216 -3.375454 -1.832298 ESP Fit Center 2222 is at 5.027818 -3.268649 -1.832298 ESP Fit Center 2223 is at 5.319615 -2.976852 -1.832298 ESP Fit Center 2224 is at 5.036723 -2.578250 -1.958918 ESP Fit Center 2225 is at 4.832970 -2.225339 -1.958918 ESP Fit Center 2226 is at 4.425463 -2.225339 -1.958918 ESP Fit Center 2227 is at 4.221709 -2.578250 -1.958918 ESP Fit Center 2228 is at 4.425463 -2.931162 -1.958918 ESP Fit Center 2229 is at 4.832970 -2.931162 -1.958918 ESP Fit Center 2230 is at 4.629216 -2.578250 -2.001749 ESP Fit Center 2231 is at 5.002267 -1.716995 4.201257 ESP Fit Center 2232 is at 5.409774 -1.716995 4.158427 ESP Fit Center 2233 is at 5.206020 -1.364084 4.158427 ESP Fit Center 2234 is at 4.798513 -1.364084 4.158427 ESP Fit Center 2235 is at 4.594760 -1.716995 4.158427 ESP Fit Center 2236 is at 4.798513 -2.069907 4.158427 ESP Fit Center 2237 is at 5.206020 -2.069907 4.158427 ESP Fit Center 2238 is at 5.799470 -1.716995 4.031806 ESP Fit Center 2239 is at 5.692665 -1.318393 4.031806 ESP Fit Center 2240 is at 5.400868 -1.026597 4.031806 ESP Fit Center 2241 is at 5.002267 -0.919791 4.031806 ESP Fit Center 2242 is at 4.603665 -1.026597 4.031806 ESP Fit Center 2243 is at 4.311868 -1.318393 4.031806 ESP Fit Center 2244 is at 4.205063 -1.716995 4.031806 ESP Fit Center 2245 is at 4.311868 -2.115597 4.031806 ESP Fit Center 2246 is at 4.603665 -2.407394 4.031806 ESP Fit Center 2247 is at 5.002267 -2.514199 4.031806 ESP Fit Center 2248 is at 5.400868 -2.407394 4.031806 ESP Fit Center 2249 is at 5.692665 -2.115597 4.031806 ESP Fit Center 2250 is at 6.154326 -1.716995 3.826931 ESP Fit Center 2251 is at 6.076530 -1.300824 3.826931 ESP Fit Center 2252 is at 5.853649 -0.940858 3.826931 ESP Fit Center 2253 is at 5.515784 -0.685714 3.826931 ESP Fit Center 2254 is at 5.108565 -0.569851 3.826931 ESP Fit Center 2255 is at 4.686991 -0.608915 3.826931 ESP Fit Center 2256 is at 4.307996 -0.797632 3.826931 ESP Fit Center 2257 is at 4.022766 -1.110514 3.826931 ESP Fit Center 2258 is at 3.869823 -1.505305 3.826931 ESP Fit Center 2259 is at 3.869823 -1.928686 3.826931 ESP Fit Center 2260 is at 4.022766 -2.323476 3.826931 ESP Fit Center 2261 is at 4.307996 -2.636358 3.826931 ESP Fit Center 2262 is at 4.686991 -2.825075 3.826931 ESP Fit Center 2263 is at 5.108565 -2.864140 3.826931 ESP Fit Center 2264 is at 5.515784 -2.748276 3.826931 ESP Fit Center 2265 is at 5.853649 -2.493132 3.826931 ESP Fit Center 2266 is at 6.076530 -2.133167 3.826931 ESP Fit Center 2267 is at 6.458830 -1.716995 3.552753 ESP Fit Center 2268 is at 6.399829 -1.306634 3.552753 ESP Fit Center 2269 is at 6.227606 -0.929517 3.552753 ESP Fit Center 2270 is at 5.956113 -0.616198 3.552753 ESP Fit Center 2271 is at 5.607345 -0.392058 3.552753 ESP Fit Center 2272 is at 5.209557 -0.275257 3.552753 ESP Fit Center 2273 is at 4.794976 -0.275257 3.552753 ESP Fit Center 2274 is at 4.397188 -0.392058 3.552753 ESP Fit Center 2275 is at 4.048420 -0.616198 3.552753 ESP Fit Center 2276 is at 3.776927 -0.929517 3.552753 ESP Fit Center 2277 is at 3.604704 -1.306634 3.552753 ESP Fit Center 2278 is at 3.545703 -1.716995 3.552753 ESP Fit Center 2279 is at 3.604704 -2.127357 3.552753 ESP Fit Center 2280 is at 3.776927 -2.504473 3.552753 ESP Fit Center 2281 is at 4.048420 -2.817793 3.552753 ESP Fit Center 2282 is at 4.397188 -3.041932 3.552753 ESP Fit Center 2283 is at 4.794976 -3.158733 3.552753 ESP Fit Center 2284 is at 5.209557 -3.158733 3.552753 ESP Fit Center 2285 is at 5.607345 -3.041932 3.552753 ESP Fit Center 2286 is at 5.956113 -2.817793 3.552753 ESP Fit Center 2287 is at 6.227606 -2.504473 3.552753 ESP Fit Center 2288 is at 6.399829 -2.127357 3.552753 ESP Fit Center 2289 is at 6.699676 -1.716995 3.221257 ESP Fit Center 2290 is at 6.646349 -1.294867 3.221257 ESP Fit Center 2291 is at 5.526795 -0.102663 3.221257 ESP Fit Center 2292 is at 5.108848 -0.022935 3.221257 ESP Fit Center 2293 is at 4.684204 -0.049651 3.221257 ESP Fit Center 2294 is at 4.279545 -0.181133 3.221257 ESP Fit Center 2295 is at 3.920297 -0.409119 3.221257 ESP Fit Center 2296 is at 3.629033 -0.719283 3.221257 ESP Fit Center 2297 is at 3.424055 -1.092137 3.221257 ESP Fit Center 2298 is at 3.318241 -1.504253 3.221257 ESP Fit Center 2299 is at 3.318241 -1.929737 3.221257 ESP Fit Center 2300 is at 3.424055 -2.341853 3.221257 ESP Fit Center 2301 is at 3.629033 -2.714708 3.221257 ESP Fit Center 2302 is at 3.920297 -3.024872 3.221257 ESP Fit Center 2303 is at 4.279545 -3.252858 3.221257 ESP Fit Center 2304 is at 4.684204 -3.384339 3.221257 ESP Fit Center 2305 is at 5.108848 -3.411056 3.221257 ESP Fit Center 2306 is at 5.526795 -3.331328 3.221257 ESP Fit Center 2307 is at 5.911784 -3.150166 3.221257 ESP Fit Center 2308 is at 6.239625 -2.878952 3.221257 ESP Fit Center 2309 is at 6.489718 -2.534729 3.221257 ESP Fit Center 2310 is at 6.646349 -2.139124 3.221257 ESP Fit Center 2311 is at 6.866337 -1.716995 2.846931 ESP Fit Center 2312 is at 5.002267 0.147075 2.846931 ESP Fit Center 2313 is at 4.587472 0.100339 2.846931 ESP Fit Center 2314 is at 4.193477 -0.037526 2.846931 ESP Fit Center 2315 is at 3.840037 -0.259606 2.846931 ESP Fit Center 2316 is at 3.544877 -0.554766 2.846931 ESP Fit Center 2317 is at 3.322797 -0.908205 2.846931 ESP Fit Center 2318 is at 3.184932 -1.302201 2.846931 ESP Fit Center 2319 is at 3.138196 -1.716995 2.846931 ESP Fit Center 2320 is at 3.184932 -2.131790 2.846931 ESP Fit Center 2321 is at 3.322797 -2.525785 2.846931 ESP Fit Center 2322 is at 3.544877 -2.879224 2.846931 ESP Fit Center 2323 is at 3.840037 -3.174384 2.846931 ESP Fit Center 2324 is at 4.193477 -3.396465 2.846931 ESP Fit Center 2325 is at 4.587472 -3.534330 2.846931 ESP Fit Center 2326 is at 5.002267 -3.581066 2.846931 ESP Fit Center 2327 is at 5.417061 -3.534330 2.846931 ESP Fit Center 2328 is at 5.811057 -3.396465 2.846931 ESP Fit Center 2329 is at 6.164496 -3.174384 2.846931 ESP Fit Center 2330 is at 6.459656 -2.879224 2.846931 ESP Fit Center 2331 is at 6.681736 -2.525785 2.846931 ESP Fit Center 2332 is at 6.819601 -2.131790 2.846931 ESP Fit Center 2333 is at 6.951530 -1.716995 2.446133 ESP Fit Center 2334 is at 3.332027 -0.712045 2.446133 ESP Fit Center 2335 is at 3.155041 -1.094593 2.446133 ESP Fit Center 2336 is at 3.064430 -1.506243 2.446133 ESP Fit Center 2337 is at 3.064430 -1.927748 2.446133 ESP Fit Center 2338 is at 3.155041 -2.339398 2.446133 ESP Fit Center 2339 is at 3.332027 -2.721945 2.446133 ESP Fit Center 2340 is at 3.587110 -3.057502 2.446133 ESP Fit Center 2341 is at 3.908365 -3.330379 2.446133 ESP Fit Center 2342 is at 4.280770 -3.527815 2.446133 ESP Fit Center 2343 is at 4.686911 -3.640580 2.446133 ESP Fit Center 2344 is at 5.107798 -3.663399 2.446133 ESP Fit Center 2345 is at 5.523750 -3.595208 2.446133 ESP Fit Center 2346 is at 5.915318 -3.439193 2.446133 ESP Fit Center 2347 is at 6.264193 -3.202650 2.446133 ESP Fit Center 2348 is at 6.554061 -2.896639 2.446133 ESP Fit Center 2349 is at 6.771370 -2.535470 2.446133 ESP Fit Center 2350 is at 6.905957 -2.136029 2.446133 ESP Fit Center 2351 is at 3.155041 -2.339398 2.036381 ESP Fit Center 2352 is at 3.332027 -2.721945 2.036381 ESP Fit Center 2353 is at 3.587110 -3.057502 2.036381 ESP Fit Center 2354 is at 3.908365 -3.330379 2.036381 ESP Fit Center 2355 is at 4.280770 -3.527815 2.036381 ESP Fit Center 2356 is at 4.686911 -3.640580 2.036381 ESP Fit Center 2357 is at 5.107798 -3.663399 2.036381 ESP Fit Center 2358 is at 5.523750 -3.595208 2.036381 ESP Fit Center 2359 is at 5.915318 -3.439193 2.036381 ESP Fit Center 2360 is at 6.264193 -3.202650 2.036381 ESP Fit Center 2361 is at 6.554061 -2.896639 2.036381 ESP Fit Center 2362 is at 8.473102 0.705533 2.645425 ESP Fit Center 2363 is at 8.297525 1.089992 2.645425 ESP Fit Center 2364 is at 8.020746 1.409412 2.645425 ESP Fit Center 2365 is at 7.665187 1.637916 2.645425 ESP Fit Center 2366 is at 7.259654 1.756991 2.645425 ESP Fit Center 2367 is at 6.837001 1.756991 2.645425 ESP Fit Center 2368 is at 6.431467 1.637916 2.645425 ESP Fit Center 2369 is at 8.040217 1.724182 2.327198 ESP Fit Center 2370 is at 7.667498 1.919800 2.327198 ESP Fit Center 2371 is at 7.258795 2.020537 2.327198 ESP Fit Center 2372 is at 6.837860 2.020537 2.327198 ESP Fit Center 2373 is at 5.352979 0.705047 2.327198 ESP Fit Center 2374 is at 8.355292 -0.870688 2.327198 ESP Fit Center 2375 is at 8.594410 -0.524265 2.327198 ESP Fit Center 2376 is at 7.957109 2.001325 1.964136 ESP Fit Center 2377 is at 7.567372 2.156610 1.964136 ESP Fit Center 2378 is at 7.153365 2.224483 1.964136 ESP Fit Center 2379 is at 7.957109 -1.426962 1.964136 ESP Fit Center 2380 is at 8.304352 -1.191525 1.964136 ESP Fit Center 2381 is at 8.592865 -0.886945 1.964136 ESP Fit Center 2382 is at 7.763654 2.218622 1.570191 ESP Fit Center 2383 is at 8.467357 -1.205637 1.570191 ESP Fit Center 2384 is at 8.738812 -0.889431 1.570191 ESP Fit Center 2385 is at 7.763654 2.218622 0.750811 ESP Fit Center 2386 is at 7.667498 1.919800 -0.006196 ESP Fit Center 2387 is at 7.665187 1.637916 -0.324423 ESP Fit Center 2388 is at 8.930983 0.575340 2.432206 ESP Fit Center 2389 is at 8.818444 0.995340 2.432206 ESP Fit Center 2390 is at 8.510983 1.302801 2.432206 ESP Fit Center 2391 is at 8.818444 0.155340 2.432206 ESP Fit Center 2392 is at 9.278922 0.575340 2.165223 ESP Fit Center 2393 is at 9.198703 1.004473 2.165223 ESP Fit Center 2394 is at 8.968880 1.375650 2.165223 ESP Fit Center 2395 is at 8.620493 1.638740 2.165223 ESP Fit Center 2396 is at 8.200592 1.758212 2.165223 ESP Fit Center 2397 is at 8.968880 -0.224970 2.165223 ESP Fit Center 2398 is at 9.198703 0.146207 2.165223 ESP Fit Center 2399 is at 9.545905 0.575340 1.817283 ESP Fit Center 2400 is at 9.481267 1.004186 1.817283 ESP Fit Center 2401 is at 9.293096 1.394927 1.817283 ESP Fit Center 2402 is at 8.998112 1.712844 1.817283 ESP Fit Center 2403 is at 8.622525 1.929689 1.817283 ESP Fit Center 2404 is at 8.199709 2.026194 1.817283 ESP Fit Center 2405 is at 8.998112 -0.562164 1.817283 ESP Fit Center 2406 is at 9.293096 -0.244247 1.817283 ESP Fit Center 2407 is at 9.481267 0.146494 1.817283 ESP Fit Center 2408 is at 9.713738 0.575340 1.412099 ESP Fit Center 2409 is at 9.658444 0.995340 1.412099 ESP Fit Center 2410 is at 9.496330 1.386718 1.412099 ESP Fit Center 2411 is at 9.238444 1.722801 1.412099 ESP Fit Center 2412 is at 8.902360 1.980687 1.412099 ESP Fit Center 2413 is at 8.510983 2.142801 1.412099 ESP Fit Center 2414 is at 8.090983 2.198095 1.412099 ESP Fit Center 2415 is at 8.902360 -0.830007 1.412099 ESP Fit Center 2416 is at 9.238444 -0.572121 1.412099 ESP Fit Center 2417 is at 9.496330 -0.236038 1.412099 ESP Fit Center 2418 is at 9.658444 0.155340 1.412099 ESP Fit Center 2419 is at 9.770983 0.575340 0.977283 ESP Fit Center 2420 is at 9.718202 0.993139 0.977283 ESP Fit Center 2421 is at 9.563178 1.384686 0.977283 ESP Fit Center 2422 is at 9.315650 1.725379 0.977283 ESP Fit Center 2423 is at 8.991172 1.993811 0.977283 ESP Fit Center 2424 is at 8.610131 2.173115 0.977283 ESP Fit Center 2425 is at 8.196471 2.252025 0.977283 ESP Fit Center 2426 is at 8.991172 -0.843131 0.977283 ESP Fit Center 2427 is at 9.315650 -0.574699 0.977283 ESP Fit Center 2428 is at 9.563178 -0.234006 0.977283 ESP Fit Center 2429 is at 9.718202 0.157541 0.977283 ESP Fit Center 2430 is at 9.713738 0.575340 0.542467 ESP Fit Center 2431 is at 9.658444 0.995340 0.542467 ESP Fit Center 2432 is at 9.496330 1.386718 0.542467 ESP Fit Center 2433 is at 9.238444 1.722801 0.542467 ESP Fit Center 2434 is at 8.902360 1.980687 0.542467 ESP Fit Center 2435 is at 8.510983 2.142801 0.542467 ESP Fit Center 2436 is at 8.090983 2.198095 0.542467 ESP Fit Center 2437 is at 8.902360 -0.830007 0.542467 ESP Fit Center 2438 is at 9.238444 -0.572121 0.542467 ESP Fit Center 2439 is at 9.496330 -0.236038 0.542467 ESP Fit Center 2440 is at 9.658444 0.155340 0.542467 ESP Fit Center 2441 is at 8.998112 1.712844 0.137283 ESP Fit Center 2442 is at 8.622525 1.929689 0.137283 ESP Fit Center 2443 is at 8.199709 2.026194 0.137283 ESP Fit Center 2444 is at 7.767232 1.993785 0.137283 ESP Fit Center 2445 is at 7.765887 1.717931 -0.210656 ESP Fit Center 2446 is at 6.927914 0.043126 3.905316 ESP Fit Center 2447 is at 7.362730 0.043126 3.848071 ESP Fit Center 2448 is at 7.145322 0.419687 3.848071 ESP Fit Center 2449 is at 6.710506 0.419687 3.848071 ESP Fit Center 2450 is at 6.493098 0.043126 3.848071 ESP Fit Center 2451 is at 6.710506 -0.333436 3.848071 ESP Fit Center 2452 is at 7.145322 -0.333436 3.848071 ESP Fit Center 2453 is at 7.767914 0.043126 3.680238 ESP Fit Center 2454 is at 7.655375 0.463126 3.680238 ESP Fit Center 2455 is at 7.347914 0.770587 3.680238 ESP Fit Center 2456 is at 6.927914 0.883126 3.680238 ESP Fit Center 2457 is at 6.507914 0.770587 3.680238 ESP Fit Center 2458 is at 6.200453 0.463126 3.680238 ESP Fit Center 2459 is at 6.087914 0.043126 3.680238 ESP Fit Center 2460 is at 6.200453 -0.376874 3.680238 ESP Fit Center 2461 is at 6.507914 -0.684336 3.680238 ESP Fit Center 2462 is at 6.927914 -0.796874 3.680238 ESP Fit Center 2463 is at 7.347914 -0.684336 3.680238 ESP Fit Center 2464 is at 7.655375 -0.376874 3.680238 ESP Fit Center 2465 is at 8.115853 0.043126 3.413255 ESP Fit Center 2466 is at 8.035635 0.472259 3.413255 ESP Fit Center 2467 is at 7.805812 0.843435 3.413255 ESP Fit Center 2468 is at 7.457424 1.106525 3.413255 ESP Fit Center 2469 is at 7.037523 1.225998 3.413255 ESP Fit Center 2470 is at 6.602819 1.185716 3.413255 ESP Fit Center 2471 is at 6.212021 0.991122 3.413255 ESP Fit Center 2472 is at 5.917908 0.668495 3.413255 ESP Fit Center 2473 is at 5.760202 0.261409 3.413255 ESP Fit Center 2474 is at 5.760202 -0.175158 3.413255 ESP Fit Center 2475 is at 6.602819 -1.099465 3.413255 ESP Fit Center 2476 is at 7.037523 -1.139746 3.413255 ESP Fit Center 2477 is at 7.457424 -1.020274 3.413255 ESP Fit Center 2478 is at 7.805812 -0.757184 3.413255 ESP Fit Center 2479 is at 8.035635 -0.386008 3.413255 ESP Fit Center 2480 is at 8.382837 0.043126 3.065316 ESP Fit Center 2481 is at 8.318199 0.471972 3.065316 ESP Fit Center 2482 is at 8.130028 0.862713 3.065316 ESP Fit Center 2483 is at 7.835044 1.180630 3.065316 ESP Fit Center 2484 is at 7.459457 1.397475 3.065316 ESP Fit Center 2485 is at 7.036641 1.493980 3.065316 ESP Fit Center 2486 is at 6.604163 1.461570 3.065316 ESP Fit Center 2487 is at 6.200453 1.303126 3.065316 ESP Fit Center 2488 is at 5.861380 1.032724 3.065316 ESP Fit Center 2489 is at 5.617074 0.674393 3.065316 ESP Fit Center 2490 is at 5.489242 0.259971 3.065316 ESP Fit Center 2491 is at 7.036641 -1.407729 3.065316 ESP Fit Center 2492 is at 7.459457 -1.311224 3.065316 ESP Fit Center 2493 is at 7.835044 -1.094379 3.065316 ESP Fit Center 2494 is at 8.130028 -0.776461 3.065316 ESP Fit Center 2495 is at 8.318199 -0.385720 3.065316 ESP Fit Center 2496 is at 8.550669 0.043126 2.660132 ESP Fit Center 2497 is at 6.116536 1.448473 2.660132 ESP Fit Center 2498 is at 5.780453 1.190587 2.660132 ESP Fit Center 2499 is at 5.522567 0.854503 2.660132 ESP Fit Center 2500 is at 5.360453 0.463126 2.660132 ESP Fit Center 2501 is at 6.927914 -1.579630 2.660132 ESP Fit Center 2502 is at 7.347914 -1.524336 2.660132 ESP Fit Center 2503 is at 7.739292 -1.362222 2.660132 ESP Fit Center 2504 is at 8.075375 -1.104336 2.660132 ESP Fit Center 2505 is at 8.333261 -0.768252 2.660132 ESP Fit Center 2506 is at 8.495375 -0.376874 2.660132 ESP Fit Center 2507 is at 7.447063 -1.554649 2.225316 ESP Fit Center 2508 is at 7.828103 -1.375345 2.225316 ESP Fit Center 2509 is at 6.386605 1.967079 2.364398 ESP Fit Center 2510 is at 5.966605 1.854540 2.364398 ESP Fit Center 2511 is at 5.659144 1.547079 2.364398 ESP Fit Center 2512 is at 6.916116 2.190478 2.097414 ESP Fit Center 2513 is at 6.496215 2.309950 2.097414 ESP Fit Center 2514 is at 6.061510 2.269669 2.097414 ESP Fit Center 2515 is at 5.670712 2.075075 2.097414 ESP Fit Center 2516 is at 5.376599 1.752448 2.097414 ESP Fit Center 2517 is at 5.218893 1.345362 2.097414 ESP Fit Center 2518 is at 5.218893 0.908795 2.097414 ESP Fit Center 2519 is at 6.918148 2.481428 1.749475 ESP Fit Center 2520 is at 6.495332 2.577933 1.749475 ESP Fit Center 2521 is at 6.062855 2.545523 1.749475 ESP Fit Center 2522 is at 5.659144 2.387079 1.749475 ESP Fit Center 2523 is at 5.320072 2.116677 1.749475 ESP Fit Center 2524 is at 5.075765 1.758346 1.749475 ESP Fit Center 2525 is at 7.197983 2.532426 1.344291 ESP Fit Center 2526 is at 6.806605 2.694540 1.344291 ESP Fit Center 2527 is at 6.386605 2.749834 1.344291 ESP Fit Center 2528 is at 5.966605 2.694540 1.344291 ESP Fit Center 2529 is at 5.575228 2.532426 1.344291 ESP Fit Center 2530 is at 5.239144 2.274540 1.344291 ESP Fit Center 2531 is at 7.286794 2.545550 0.909475 ESP Fit Center 2532 is at 6.905754 2.724854 0.909475 ESP Fit Center 2533 is at 6.492093 2.803763 0.909475 ESP Fit Center 2534 is at 6.071805 2.777321 0.909475 ESP Fit Center 2535 is at 5.671296 2.647188 0.909475 ESP Fit Center 2536 is at 7.534067 2.274540 0.474659 ESP Fit Center 2537 is at 7.197983 2.532426 0.474659 ESP Fit Center 2538 is at 6.806605 2.694540 0.474659 ESP Fit Center 2539 is at 6.386605 2.749834 0.474659 ESP Fit Center 2540 is at 5.966605 2.694540 0.474659 ESP Fit Center 2541 is at 5.575228 2.532426 0.474659 ESP Fit Center 2542 is at 7.293735 2.264583 0.069475 ESP Fit Center 2543 is at 6.918148 2.481428 0.069475 ESP Fit Center 2544 is at 6.495332 2.577933 0.069475 ESP Fit Center 2545 is at 6.062855 2.545523 0.069475 ESP Fit Center 2546 is at 5.659144 2.387079 0.069475 ESP Fit Center 2547 is at 10.218848 -0.047586 -0.726845 ESP Fit Center 2548 is at 10.341548 -0.050056 -1.120791 ESP Fit Center 2549 is at 10.424060 -0.464661 -1.530480 ESP Fit Center 2550 is at 10.383709 -0.054971 -1.530480 ESP Fit Center 2551 is at 10.264207 0.338975 -1.530480 ESP Fit Center 2552 is at 10.383709 -0.464661 -1.940170 ESP Fit Center 2553 is at 10.341548 -0.050056 -1.940170 ESP Fit Center 2554 is at 10.216791 0.347574 -1.940170 ESP Fit Center 2555 is at 10.264207 -0.464661 -2.334115 ESP Fit Center 2556 is at 10.218848 -0.047586 -2.334115 ESP Fit Center 2557 is at 10.084890 0.349986 -2.334115 ESP Fit Center 2558 is at 9.868598 0.709466 -2.334115 ESP Fit Center 2559 is at 8.010179 1.449928 -2.334115 ESP Fit Center 2560 is at 8.010179 -2.379249 -2.334115 ESP Fit Center 2561 is at 8.429098 -2.401962 -2.334115 ESP Fit Center 2562 is at 10.218848 -0.881735 -2.334115 ESP Fit Center 2563 is at 8.113593 1.268695 -2.697178 ESP Fit Center 2564 is at 7.704889 1.167958 -2.697178 ESP Fit Center 2565 is at 8.113593 -2.198016 -2.697178 ESP Fit Center 2566 is at 8.534528 -2.198016 -2.697178 ESP Fit Center 2567 is at 8.943231 -2.097280 -2.697178 ESP Fit Center 2568 is at 9.315950 -1.901661 -2.697178 ESP Fit Center 2569 is at 9.631024 -1.622530 -2.697178 ESP Fit Center 2570 is at 9.870143 -1.276107 -2.697178 ESP Fit Center 2571 is at 4.822201 2.134097 -1.760180 ESP Fit Center 2572 is at 5.081841 2.237173 -2.169870 ESP Fit Center 2573 is at 4.728175 2.016731 -2.169870 ESP Fit Center 2574 is at 4.426123 1.729609 -2.169870 ESP Fit Center 2575 is at 7.533436 1.562137 -2.563815 ESP Fit Center 2576 is at 5.675018 2.302599 -2.563815 ESP Fit Center 2577 is at 5.270776 2.190362 -2.563815 ESP Fit Center 2578 is at 4.900113 1.993849 -2.563815 ESP Fit Center 2579 is at 4.580361 1.722248 -2.563815 ESP Fit Center 2580 is at 4.900113 -1.217828 -2.563815 ESP Fit Center 2581 is at 6.199366 2.121366 -2.926878 ESP Fit Center 2582 is at 5.778431 2.121366 -2.926878 ESP Fit Center 2583 is at 5.369728 2.020629 -2.926878 ESP Fit Center 2584 is at 4.997009 1.825011 -2.926878 ESP Fit Center 2585 is at 4.681934 1.545880 -2.926878 ESP Fit Center 2586 is at 4.442816 1.199457 -2.926878 ESP Fit Center 2587 is at 4.681934 -0.769859 -2.926878 ESP Fit Center 2588 is at 4.997009 -1.048990 -2.926878 ESP Fit Center 2589 is at 5.369728 -1.244609 -2.926878 ESP Fit Center 2590 is at 4.503974 0.388010 -3.245104 ESP Fit Center 2591 is at 4.564124 -0.030341 -3.245104 ESP Fit Center 2592 is at 4.739701 -0.414800 -3.245104 ESP Fit Center 2593 is at 6.661552 -2.883478 -0.452924 ESP Fit Center 2594 is at 6.660669 -3.151461 -0.800863 ESP Fit Center 2595 is at 7.083485 -3.054956 -0.800863 ESP Fit Center 2596 is at 7.459072 -2.838111 -0.800863 ESP Fit Center 2597 is at 6.131942 -3.268068 -1.206047 ESP Fit Center 2598 is at 6.551942 -3.323362 -1.206047 ESP Fit Center 2599 is at 6.971942 -3.268068 -1.206047 ESP Fit Center 2600 is at 7.363320 -3.105954 -1.206047 ESP Fit Center 2601 is at 7.699404 -2.848068 -1.206047 ESP Fit Center 2602 is at 5.836633 -3.220716 -1.640863 ESP Fit Center 2603 is at 6.237142 -3.350849 -1.640863 ESP Fit Center 2604 is at 6.657431 -3.377291 -1.640863 ESP Fit Center 2605 is at 7.071091 -3.298381 -1.640863 ESP Fit Center 2606 is at 7.452131 -3.119077 -1.640863 ESP Fit Center 2607 is at 7.776610 -2.850645 -1.640863 ESP Fit Center 2608 is at 4.929187 -1.700606 -2.075679 ESP Fit Center 2609 is at 4.984481 -2.120606 -2.075679 ESP Fit Center 2610 is at 5.146595 -2.511984 -2.075679 ESP Fit Center 2611 is at 5.404481 -2.848068 -2.075679 ESP Fit Center 2612 is at 5.740565 -3.105954 -2.075679 ESP Fit Center 2613 is at 6.131942 -3.268068 -2.075679 ESP Fit Center 2614 is at 6.551942 -3.323362 -2.075679 ESP Fit Center 2615 is at 6.971942 -3.268068 -2.075679 ESP Fit Center 2616 is at 7.363320 -3.105954 -2.075679 ESP Fit Center 2617 is at 7.699404 -2.848068 -2.075679 ESP Fit Center 2618 is at 7.957290 -2.511984 -2.075679 ESP Fit Center 2619 is at 5.113270 -1.483761 -2.480863 ESP Fit Center 2620 is at 5.113270 -1.917451 -2.480863 ESP Fit Center 2621 is at 5.241102 -2.331873 -2.480863 ESP Fit Center 2622 is at 5.485409 -2.690205 -2.480863 ESP Fit Center 2623 is at 5.824481 -2.960606 -2.480863 ESP Fit Center 2624 is at 6.228192 -3.119051 -2.480863 ESP Fit Center 2625 is at 6.660669 -3.151461 -2.480863 ESP Fit Center 2626 is at 7.083485 -3.054956 -2.480863 ESP Fit Center 2627 is at 7.459072 -2.838111 -2.480863 ESP Fit Center 2628 is at 7.754056 -2.520193 -2.480863 ESP Fit Center 2629 is at 5.384230 -1.482323 -2.828802 ESP Fit Center 2630 is at 5.384230 -1.918889 -2.828802 ESP Fit Center 2631 is at 5.541936 -2.325976 -2.828802 ESP Fit Center 2632 is at 5.836049 -2.648602 -2.828802 ESP Fit Center 2633 is at 6.226847 -2.843197 -2.828802 ESP Fit Center 2634 is at 6.661552 -2.883478 -2.828802 ESP Fit Center 2635 is at 7.081453 -2.764006 -2.828802 ESP Fit Center 2636 is at 7.429840 -2.500916 -2.828802 ESP Fit Center 2637 is at 7.659663 -2.129739 -2.828802 ESP Fit Center 2638 is at 7.391942 -1.700606 -3.095786 ESP Fit Center 2639 is at 5.824481 -1.280606 -3.095786 ESP Fit Center 2640 is at 5.711942 -1.700606 -3.095786 ESP Fit Center 2641 is at 5.824481 -2.120606 -3.095786 ESP Fit Center 2642 is at 6.131942 -2.428068 -3.095786 ESP Fit Center 2643 is at 6.551942 -2.540606 -3.095786 ESP Fit Center 2644 is at 6.971942 -2.428068 -3.095786 ESP Fit Center 2645 is at 7.279404 -2.120606 -3.095786 ESP Fit Center 2646 is at 6.986758 -1.700606 -3.263618 ESP Fit Center 2647 is at 6.769350 -1.324044 -3.263618 ESP Fit Center 2648 is at 6.334534 -1.324044 -3.263618 ESP Fit Center 2649 is at 6.117126 -1.700606 -3.263618 ESP Fit Center 2650 is at 6.334534 -2.077168 -3.263618 ESP Fit Center 2651 is at 6.769350 -2.077168 -3.263618 ESP Fit Center 2652 is at 6.551942 -1.700606 -3.320863 ESP Fit Center 2653 is at 9.891742 0.407443 -2.624545 ESP Fit Center 2654 is at 9.644214 0.748136 -2.624545 ESP Fit Center 2655 is at 10.042302 -0.401903 -3.059361 ESP Fit Center 2656 is at 9.987008 0.018097 -3.059361 ESP Fit Center 2657 is at 9.824894 0.409475 -3.059361 ESP Fit Center 2658 is at 9.567008 0.745558 -3.059361 ESP Fit Center 2659 is at 9.230925 1.003444 -3.059361 ESP Fit Center 2660 is at 8.839547 1.165558 -3.059361 ESP Fit Center 2661 is at 8.419547 1.220852 -3.059361 ESP Fit Center 2662 is at 7.999547 1.165558 -3.059361 ESP Fit Center 2663 is at 7.608169 -1.807250 -3.059361 ESP Fit Center 2664 is at 7.999547 -1.969364 -3.059361 ESP Fit Center 2665 is at 8.419547 -2.024658 -3.059361 ESP Fit Center 2666 is at 8.839547 -1.969364 -3.059361 ESP Fit Center 2667 is at 9.230925 -1.807250 -3.059361 ESP Fit Center 2668 is at 9.567008 -1.549364 -3.059361 ESP Fit Center 2669 is at 9.824894 -1.213281 -3.059361 ESP Fit Center 2670 is at 9.987008 -0.821903 -3.059361 ESP Fit Center 2671 is at 9.874470 -0.401903 -3.464545 ESP Fit Center 2672 is at 9.809832 0.026943 -3.464545 ESP Fit Center 2673 is at 9.621661 0.417684 -3.464545 ESP Fit Center 2674 is at 9.326676 0.735601 -3.464545 ESP Fit Center 2675 is at 8.951090 0.952446 -3.464545 ESP Fit Center 2676 is at 8.528274 1.048951 -3.464545 ESP Fit Center 2677 is at 8.095796 1.016542 -3.464545 ESP Fit Center 2678 is at 7.692086 0.858097 -3.464545 ESP Fit Center 2679 is at 7.108707 -1.033170 -3.464545 ESP Fit Center 2680 is at 7.353013 -1.391502 -3.464545 ESP Fit Center 2681 is at 7.692086 -1.661903 -3.464545 ESP Fit Center 2682 is at 8.095796 -1.820348 -3.464545 ESP Fit Center 2683 is at 8.528274 -1.852757 -3.464545 ESP Fit Center 2684 is at 8.951090 -1.756252 -3.464545 ESP Fit Center 2685 is at 9.326676 -1.539407 -3.464545 ESP Fit Center 2686 is at 9.621661 -1.221490 -3.464545 ESP Fit Center 2687 is at 9.809832 -0.830749 -3.464545 ESP Fit Center 2688 is at 9.607486 -0.401903 -3.812485 ESP Fit Center 2689 is at 9.527268 0.027230 -3.812485 ESP Fit Center 2690 is at 9.297445 0.398407 -3.812485 ESP Fit Center 2691 is at 8.949057 0.661497 -3.812485 ESP Fit Center 2692 is at 8.529156 0.780969 -3.812485 ESP Fit Center 2693 is at 8.094452 0.740688 -3.812485 ESP Fit Center 2694 is at 7.703654 0.546093 -3.812485 ESP Fit Center 2695 is at 7.251835 -0.620186 -3.812485 ESP Fit Center 2696 is at 7.409541 -1.027273 -3.812485 ESP Fit Center 2697 is at 7.703654 -1.349899 -3.812485 ESP Fit Center 2698 is at 8.094452 -1.544494 -3.812485 ESP Fit Center 2699 is at 8.529156 -1.584775 -3.812485 ESP Fit Center 2700 is at 8.949057 -1.465303 -3.812485 ESP Fit Center 2701 is at 9.297445 -1.202213 -3.812485 ESP Fit Center 2702 is at 9.527268 -0.831036 -3.812485 ESP Fit Center 2703 is at 9.259547 -0.401903 -4.079468 ESP Fit Center 2704 is at 9.147008 0.018097 -4.079468 ESP Fit Center 2705 is at 8.839547 0.325558 -4.079468 ESP Fit Center 2706 is at 8.419547 0.438097 -4.079468 ESP Fit Center 2707 is at 7.999547 0.325558 -4.079468 ESP Fit Center 2708 is at 7.692086 0.018097 -4.079468 ESP Fit Center 2709 is at 7.579547 -0.401903 -4.079468 ESP Fit Center 2710 is at 7.692086 -0.821903 -4.079468 ESP Fit Center 2711 is at 7.999547 -1.129364 -4.079468 ESP Fit Center 2712 is at 8.419547 -1.241903 -4.079468 ESP Fit Center 2713 is at 8.839547 -1.129364 -4.079468 ESP Fit Center 2714 is at 9.147008 -0.821903 -4.079468 ESP Fit Center 2715 is at 8.854363 -0.401903 -4.247301 ESP Fit Center 2716 is at 8.636955 -0.025341 -4.247301 ESP Fit Center 2717 is at 8.202139 -0.025341 -4.247301 ESP Fit Center 2718 is at 7.984731 -0.401903 -4.247301 ESP Fit Center 2719 is at 8.202139 -0.778465 -4.247301 ESP Fit Center 2720 is at 8.636955 -0.778465 -4.247301 ESP Fit Center 2721 is at 8.419547 -0.401903 -4.304545 ESP Fit Center 2722 is at 8.959685 -1.278442 0.526351 ESP Fit Center 2723 is at 9.394501 -1.278442 0.469106 ESP Fit Center 2724 is at 9.177093 -0.901881 0.469106 ESP Fit Center 2725 is at 8.742277 -1.655004 0.469106 ESP Fit Center 2726 is at 9.177093 -1.655004 0.469106 ESP Fit Center 2727 is at 9.799685 -1.278442 0.301274 ESP Fit Center 2728 is at 9.687146 -0.858442 0.301274 ESP Fit Center 2729 is at 9.379685 -0.550981 0.301274 ESP Fit Center 2730 is at 8.539685 -2.005904 0.301274 ESP Fit Center 2731 is at 8.959685 -2.118442 0.301274 ESP Fit Center 2732 is at 9.379685 -2.005904 0.301274 ESP Fit Center 2733 is at 9.687146 -1.698442 0.301274 ESP Fit Center 2734 is at 10.147624 -1.278442 0.034290 ESP Fit Center 2735 is at 10.067405 -0.849309 0.034290 ESP Fit Center 2736 is at 9.837582 -0.478133 0.034290 ESP Fit Center 2737 is at 8.634590 -2.421033 0.034290 ESP Fit Center 2738 is at 9.069294 -2.461314 0.034290 ESP Fit Center 2739 is at 9.489195 -2.341842 0.034290 ESP Fit Center 2740 is at 9.837582 -2.078752 0.034290 ESP Fit Center 2741 is at 10.067405 -1.707576 0.034290 ESP Fit Center 2742 is at 10.414607 -1.278442 -0.313649 ESP Fit Center 2743 is at 10.349969 -0.849596 -0.313649 ESP Fit Center 2744 is at 10.161798 -0.458855 -0.313649 ESP Fit Center 2745 is at 8.232223 -2.538442 -0.313649 ESP Fit Center 2746 is at 8.635934 -2.696887 -0.313649 ESP Fit Center 2747 is at 9.068411 -2.729297 -0.313649 ESP Fit Center 2748 is at 9.491228 -2.632792 -0.313649 ESP Fit Center 2749 is at 9.866814 -2.415947 -0.313649 ESP Fit Center 2750 is at 10.161798 -2.098030 -0.313649 ESP Fit Center 2751 is at 10.349969 -1.707288 -0.313649 ESP Fit Center 2752 is at 10.582440 -1.278442 -0.718833 ESP Fit Center 2753 is at 10.527146 -0.858442 -0.718833 ESP Fit Center 2754 is at 10.365032 -0.467065 -0.718833 ESP Fit Center 2755 is at 8.148307 -2.683790 -0.718833 ESP Fit Center 2756 is at 8.539685 -2.845904 -0.718833 ESP Fit Center 2757 is at 8.959685 -2.901198 -0.718833 ESP Fit Center 2758 is at 9.379685 -2.845904 -0.718833 ESP Fit Center 2759 is at 9.771062 -2.683790 -0.718833 ESP Fit Center 2760 is at 10.107146 -2.425904 -0.718833 ESP Fit Center 2761 is at 10.365032 -2.089820 -0.718833 ESP Fit Center 2762 is at 10.527146 -1.698442 -0.718833 ESP Fit Center 2763 is at 10.639685 -1.278442 -1.153649 ESP Fit Center 2764 is at 10.586904 -0.860643 -1.153649 ESP Fit Center 2765 is at 10.431880 -0.469096 -1.153649 ESP Fit Center 2766 is at 8.244375 -2.798552 -1.153649 ESP Fit Center 2767 is at 8.644884 -2.928685 -1.153649 ESP Fit Center 2768 is at 9.065173 -2.955127 -1.153649 ESP Fit Center 2769 is at 9.478833 -2.876217 -1.153649 ESP Fit Center 2770 is at 9.859874 -2.696913 -1.153649 ESP Fit Center 2771 is at 10.184352 -2.428482 -1.153649 ESP Fit Center 2772 is at 10.431880 -2.087789 -1.153649 ESP Fit Center 2773 is at 10.586904 -1.696241 -1.153649 ESP Fit Center 2774 is at 10.582440 -1.278442 -1.588465 ESP Fit Center 2775 is at 10.527146 -0.858442 -1.588465 ESP Fit Center 2776 is at 8.148307 -2.683790 -1.588465 ESP Fit Center 2777 is at 8.539685 -2.845904 -1.588465 ESP Fit Center 2778 is at 8.959685 -2.901198 -1.588465 ESP Fit Center 2779 is at 9.379685 -2.845904 -1.588465 ESP Fit Center 2780 is at 9.771062 -2.683790 -1.588465 ESP Fit Center 2781 is at 10.107146 -2.425904 -1.588465 ESP Fit Center 2782 is at 10.365032 -2.089820 -1.588465 ESP Fit Center 2783 is at 10.527146 -1.698442 -1.588465 ESP Fit Center 2784 is at 10.414607 -1.278442 -1.993649 ESP Fit Center 2785 is at 10.349969 -0.849596 -1.993649 ESP Fit Center 2786 is at 8.232223 -2.538442 -1.993649 ESP Fit Center 2787 is at 8.635934 -2.696887 -1.993649 ESP Fit Center 2788 is at 9.068411 -2.729297 -1.993649 ESP Fit Center 2789 is at 9.491228 -2.632792 -1.993649 ESP Fit Center 2790 is at 9.866814 -2.415947 -1.993649 ESP Fit Center 2791 is at 10.161798 -2.098030 -1.993649 ESP Fit Center 2792 is at 10.349969 -1.707288 -1.993649 ESP Fit Center 2793 is at 10.147624 -1.278442 -2.341588 ESP Fit Center 2794 is at 8.634590 -2.421033 -2.341588 ESP Fit Center 2795 is at 9.069294 -2.461314 -2.341588 ESP Fit Center 2796 is at 9.489195 -2.341842 -2.341588 ESP Fit Center 2797 is at 9.837582 -2.078752 -2.341588 ESP Fit Center 2798 is at 10.067405 -1.707576 -2.341588 ESP Fit Center 2799 is at 9.379685 -2.005904 -2.608572 ESP Fit Center 2800 is at 9.687146 -1.698442 -2.608572 ESP Fit Center 2801 is at 9.833471 0.487311 0.100324 ESP Fit Center 2802 is at 9.753252 0.916444 0.100324 ESP Fit Center 2803 is at 9.523429 1.287621 0.100324 ESP Fit Center 2804 is at 9.175042 1.550711 0.100324 ESP Fit Center 2805 is at 9.753252 0.058178 0.100324 ESP Fit Center 2806 is at 10.100454 0.487311 -0.247616 ESP Fit Center 2807 is at 10.035816 0.916157 -0.247616 ESP Fit Center 2808 is at 9.847645 1.306898 -0.247616 ESP Fit Center 2809 is at 9.552661 1.624815 -0.247616 ESP Fit Center 2810 is at 9.177075 1.841660 -0.247616 ESP Fit Center 2811 is at 8.754258 1.938166 -0.247616 ESP Fit Center 2812 is at 8.321781 1.905756 -0.247616 ESP Fit Center 2813 is at 7.918070 1.747311 -0.247616 ESP Fit Center 2814 is at 10.035816 0.058465 -0.247616 ESP Fit Center 2815 is at 10.268287 0.487311 -0.652800 ESP Fit Center 2816 is at 10.212993 0.907311 -0.652800 ESP Fit Center 2817 is at 10.050879 1.298689 -0.652800 ESP Fit Center 2818 is at 9.792993 1.634772 -0.652800 ESP Fit Center 2819 is at 9.456909 1.892658 -0.652800 ESP Fit Center 2820 is at 9.065532 2.054772 -0.652800 ESP Fit Center 2821 is at 8.645532 2.110066 -0.652800 ESP Fit Center 2822 is at 8.225532 2.054772 -0.652800 ESP Fit Center 2823 is at 7.834154 1.892658 -0.652800 ESP Fit Center 2824 is at 10.212993 0.067311 -0.652800 ESP Fit Center 2825 is at 10.325532 0.487311 -1.087616 ESP Fit Center 2826 is at 10.272751 0.905110 -1.087616 ESP Fit Center 2827 is at 10.117727 1.296657 -1.087616 ESP Fit Center 2828 is at 9.870199 1.637350 -1.087616 ESP Fit Center 2829 is at 9.545721 1.905782 -1.087616 ESP Fit Center 2830 is at 9.164680 2.085086 -1.087616 ESP Fit Center 2831 is at 8.751020 2.163996 -1.087616 ESP Fit Center 2832 is at 8.330731 2.137554 -1.087616 ESP Fit Center 2833 is at 7.930222 2.007421 -1.087616 ESP Fit Center 2834 is at 10.268287 0.487311 -1.522432 ESP Fit Center 2835 is at 10.212993 0.907311 -1.522432 ESP Fit Center 2836 is at 10.050879 1.298689 -1.522432 ESP Fit Center 2837 is at 9.792993 1.634772 -1.522432 ESP Fit Center 2838 is at 9.456909 1.892658 -1.522432 ESP Fit Center 2839 is at 9.065532 2.054772 -1.522432 ESP Fit Center 2840 is at 8.645532 2.110066 -1.522432 ESP Fit Center 2841 is at 8.225532 2.054772 -1.522432 ESP Fit Center 2842 is at 10.035816 0.916157 -1.927616 ESP Fit Center 2843 is at 9.847645 1.306898 -1.927616 ESP Fit Center 2844 is at 9.552661 1.624815 -1.927616 ESP Fit Center 2845 is at 9.177075 1.841660 -1.927616 ESP Fit Center 2846 is at 8.754258 1.938166 -1.927616 ESP Fit Center 2847 is at 8.321781 1.905756 -1.927616 ESP Fit Center 2848 is at 7.918070 1.747311 -1.927616 ESP Fit Center 2849 is at 9.753252 0.916444 -2.275555 ESP Fit Center 2850 is at 9.523429 1.287621 -2.275555 ESP Fit Center 2851 is at 9.175042 1.550711 -2.275555 ESP Fit Center 2852 is at 8.755141 1.670183 -2.275555 ESP Fit Center 2853 is at 8.320437 1.629902 -2.275555 ESP Fit Center 2854 is at 7.615214 1.234816 -2.847681 ESP Fit Center 2855 is at 7.367686 1.575509 -2.847681 ESP Fit Center 2856 is at 7.043208 1.843941 -2.847681 ESP Fit Center 2857 is at 7.548367 1.236847 -3.282497 ESP Fit Center 2858 is at 7.290481 1.572931 -3.282497 ESP Fit Center 2859 is at 6.954397 1.830817 -3.282497 ESP Fit Center 2860 is at 6.563019 1.992931 -3.282497 ESP Fit Center 2861 is at 6.143019 2.048225 -3.282497 ESP Fit Center 2862 is at 5.723019 1.992931 -3.282497 ESP Fit Center 2863 is at 5.331641 1.830817 -3.282497 ESP Fit Center 2864 is at 4.995558 1.572931 -3.282497 ESP Fit Center 2865 is at 4.737672 1.236847 -3.282497 ESP Fit Center 2866 is at 4.575558 0.845470 -3.282497 ESP Fit Center 2867 is at 4.520264 0.425470 -3.282497 ESP Fit Center 2868 is at 4.575558 0.005470 -3.282497 ESP Fit Center 2869 is at 4.737672 -0.385908 -3.282497 ESP Fit Center 2870 is at 4.995558 -0.721992 -3.282497 ESP Fit Center 2871 is at 5.331641 -0.979878 -3.282497 ESP Fit Center 2872 is at 5.723019 -1.141992 -3.282497 ESP Fit Center 2873 is at 6.143019 -1.197286 -3.282497 ESP Fit Center 2874 is at 6.563019 -1.141992 -3.282497 ESP Fit Center 2875 is at 6.954397 -0.979878 -3.282497 ESP Fit Center 2876 is at 7.533304 0.854316 -3.687681 ESP Fit Center 2877 is at 7.345133 1.245057 -3.687681 ESP Fit Center 2878 is at 7.050149 1.562974 -3.687681 ESP Fit Center 2879 is at 6.674562 1.779819 -3.687681 ESP Fit Center 2880 is at 6.251746 1.876324 -3.687681 ESP Fit Center 2881 is at 5.819268 1.843914 -3.687681 ESP Fit Center 2882 is at 5.415558 1.685470 -3.687681 ESP Fit Center 2883 is at 5.076485 1.415068 -3.687681 ESP Fit Center 2884 is at 4.832179 1.056737 -3.687681 ESP Fit Center 2885 is at 4.704347 0.642315 -3.687681 ESP Fit Center 2886 is at 4.704347 0.208625 -3.687681 ESP Fit Center 2887 is at 4.832179 -0.205798 -3.687681 ESP Fit Center 2888 is at 5.076485 -0.564129 -3.687681 ESP Fit Center 2889 is at 5.415558 -0.834530 -3.687681 ESP Fit Center 2890 is at 5.819268 -0.992975 -3.687681 ESP Fit Center 2891 is at 6.251746 -1.025385 -3.687681 ESP Fit Center 2892 is at 6.674562 -0.928880 -3.687681 ESP Fit Center 2893 is at 7.050149 -0.712035 -3.687681 ESP Fit Center 2894 is at 7.330959 0.425470 -4.035620 ESP Fit Center 2895 is at 7.250740 0.854603 -4.035620 ESP Fit Center 2896 is at 7.020917 1.225779 -4.035620 ESP Fit Center 2897 is at 6.672529 1.488869 -4.035620 ESP Fit Center 2898 is at 6.252628 1.608341 -4.035620 ESP Fit Center 2899 is at 5.817924 1.568060 -4.035620 ESP Fit Center 2900 is at 5.427126 1.373466 -4.035620 ESP Fit Center 2901 is at 5.133013 1.050839 -4.035620 ESP Fit Center 2902 is at 4.975307 0.643753 -4.035620 ESP Fit Center 2903 is at 4.975307 0.207186 -4.035620 ESP Fit Center 2904 is at 5.133013 -0.199900 -4.035620 ESP Fit Center 2905 is at 5.427126 -0.522526 -4.035620 ESP Fit Center 2906 is at 5.817924 -0.717121 -4.035620 ESP Fit Center 2907 is at 6.252628 -0.757402 -4.035620 ESP Fit Center 2908 is at 6.672529 -0.637930 -4.035620 ESP Fit Center 2909 is at 7.020917 -0.374840 -4.035620 ESP Fit Center 2910 is at 7.250740 -0.003664 -4.035620 ESP Fit Center 2911 is at 6.983019 0.425470 -4.302604 ESP Fit Center 2912 is at 6.870481 0.845470 -4.302604 ESP Fit Center 2913 is at 6.563019 1.152931 -4.302604 ESP Fit Center 2914 is at 6.143019 1.265470 -4.302604 ESP Fit Center 2915 is at 5.723019 1.152931 -4.302604 ESP Fit Center 2916 is at 5.415558 0.845470 -4.302604 ESP Fit Center 2917 is at 5.303019 0.425470 -4.302604 ESP Fit Center 2918 is at 5.415558 0.005470 -4.302604 ESP Fit Center 2919 is at 5.723019 -0.301992 -4.302604 ESP Fit Center 2920 is at 6.143019 -0.414530 -4.302604 ESP Fit Center 2921 is at 6.563019 -0.301992 -4.302604 ESP Fit Center 2922 is at 6.870481 0.005470 -4.302604 ESP Fit Center 2923 is at 6.577835 0.425470 -4.470436 ESP Fit Center 2924 is at 6.360427 0.802031 -4.470436 ESP Fit Center 2925 is at 5.925611 0.802031 -4.470436 ESP Fit Center 2926 is at 5.708203 0.425470 -4.470436 ESP Fit Center 2927 is at 5.925611 0.048908 -4.470436 ESP Fit Center 2928 is at 6.360427 0.048908 -4.470436 ESP Fit Center 2929 is at 6.143019 0.425470 -4.527681 ESP Fit Center 2930 is at 6.812898 2.413651 -0.132288 ESP Fit Center 2931 is at 6.392997 2.533123 -0.132288 ESP Fit Center 2932 is at 5.958292 2.492842 -0.132288 ESP Fit Center 2933 is at 5.567494 2.298247 -0.132288 ESP Fit Center 2934 is at 7.673672 1.779097 -0.480228 ESP Fit Center 2935 is at 7.485501 2.169838 -0.480228 ESP Fit Center 2936 is at 7.190517 2.487755 -0.480228 ESP Fit Center 2937 is at 6.814930 2.704600 -0.480228 ESP Fit Center 2938 is at 6.392114 2.801106 -0.480228 ESP Fit Center 2939 is at 5.959637 2.768696 -0.480228 ESP Fit Center 2940 is at 5.555926 2.610251 -0.480228 ESP Fit Center 2941 is at 7.688735 2.161629 -0.885412 ESP Fit Center 2942 is at 7.430849 2.497712 -0.885412 ESP Fit Center 2943 is at 7.094765 2.755599 -0.885412 ESP Fit Center 2944 is at 6.703387 2.917712 -0.885412 ESP Fit Center 2945 is at 6.283387 2.973006 -0.885412 ESP Fit Center 2946 is at 5.863387 2.917712 -0.885412 ESP Fit Center 2947 is at 5.472010 2.755599 -0.885412 ESP Fit Center 2948 is at 7.755583 2.159597 -1.320228 ESP Fit Center 2949 is at 7.508055 2.500290 -1.320228 ESP Fit Center 2950 is at 7.183576 2.768722 -1.320228 ESP Fit Center 2951 is at 6.802536 2.948026 -1.320228 ESP Fit Center 2952 is at 6.388875 3.026936 -1.320228 ESP Fit Center 2953 is at 5.968587 3.000494 -1.320228 ESP Fit Center 2954 is at 5.568078 2.870361 -1.320228 ESP Fit Center 2955 is at 5.212515 2.644713 -1.320228 ESP Fit Center 2956 is at 7.688735 2.161629 -1.755044 ESP Fit Center 2957 is at 7.430849 2.497712 -1.755044 ESP Fit Center 2958 is at 7.094765 2.755599 -1.755044 ESP Fit Center 2959 is at 6.703387 2.917712 -1.755044 ESP Fit Center 2960 is at 6.283387 2.973006 -1.755044 ESP Fit Center 2961 is at 5.863387 2.917712 -1.755044 ESP Fit Center 2962 is at 5.472010 2.755599 -1.755044 ESP Fit Center 2963 is at 5.135926 2.497712 -1.755044 ESP Fit Center 2964 is at 7.673672 1.779097 -2.160228 ESP Fit Center 2965 is at 7.485501 2.169838 -2.160228 ESP Fit Center 2966 is at 7.190517 2.487755 -2.160228 ESP Fit Center 2967 is at 6.814930 2.704600 -2.160228 ESP Fit Center 2968 is at 6.392114 2.801106 -2.160228 ESP Fit Center 2969 is at 5.959637 2.768696 -2.160228 ESP Fit Center 2970 is at 5.555926 2.610251 -2.160228 ESP Fit Center 2971 is at 5.216854 2.339850 -2.160228 ESP Fit Center 2972 is at 7.391108 1.779384 -2.508167 ESP Fit Center 2973 is at 7.161285 2.150561 -2.508167 ESP Fit Center 2974 is at 6.812898 2.413651 -2.508167 ESP Fit Center 2975 is at 6.392997 2.533123 -2.508167 ESP Fit Center 2976 is at 5.958292 2.492842 -2.508167 ESP Fit Center 2977 is at 3.366669 0.818970 -1.552472 ESP Fit Center 2978 is at 3.261941 0.411081 -1.552472 ESP Fit Center 2979 is at 3.569545 -0.786958 -1.552472 ESP Fit Center 2980 is at 3.857821 -1.093941 -1.552472 ESP Fit Center 2981 is at 4.213384 -1.319589 -1.552472 ESP Fit Center 2982 is at 4.117316 1.605868 -1.987288 ESP Fit Center 2983 is at 3.781232 1.347982 -1.987288 ESP Fit Center 2984 is at 3.523346 1.011898 -1.987288 ESP Fit Center 2985 is at 3.361232 0.620521 -1.987288 ESP Fit Center 2986 is at 3.305938 0.200521 -1.987288 ESP Fit Center 2987 is at 3.361232 -0.219479 -1.987288 ESP Fit Center 2988 is at 3.523346 -0.610857 -1.987288 ESP Fit Center 2989 is at 3.781232 -0.946941 -1.987288 ESP Fit Center 2990 is at 4.117316 -1.204827 -1.987288 ESP Fit Center 2991 is at 4.508693 -1.366941 -1.987288 ESP Fit Center 2992 is at 4.928693 -1.422235 -1.987288 ESP Fit Center 2993 is at 4.201232 1.460521 -2.392472 ESP Fit Center 2994 is at 3.862160 1.190120 -2.392472 ESP Fit Center 2995 is at 3.617853 0.831788 -2.392472 ESP Fit Center 2996 is at 3.490021 0.417366 -2.392472 ESP Fit Center 2997 is at 3.490021 -0.016324 -2.392472 ESP Fit Center 2998 is at 3.617853 -0.430746 -2.392472 ESP Fit Center 2999 is at 3.862160 -0.789078 -2.392472 ESP Fit Center 3000 is at 4.201232 -1.059479 -2.392472 ESP Fit Center 3001 is at 4.604943 -1.217924 -2.392472 ESP Fit Center 3002 is at 4.212800 1.148517 -2.740412 ESP Fit Center 3003 is at 3.918687 0.825890 -2.740412 ESP Fit Center 3004 is at 3.760981 0.418804 -2.740412 ESP Fit Center 3005 is at 3.760981 -0.017762 -2.740412 ESP Fit Center 3006 is at 3.918687 -0.424849 -2.740412 ESP Fit Center 3007 is at 4.212800 -0.747475 -2.740412 ESP Fit Center 3008 is at 4.603598 -0.942070 -2.740412 ESP Fit Center 3009 is at 4.201232 0.620521 -3.007395 ESP Fit Center 3010 is at 4.088693 0.200521 -3.007395 ESP Fit Center 3011 is at 4.201232 -0.219479 -3.007395 ESP Fit Center 3012 is at 4.508693 -0.526941 -3.007395 ESP Fit Center 3013 is at -5.260754 0.141424 2.856091 ESP Fit Center 3014 is at -4.941500 0.409309 2.856091 ESP Fit Center 3015 is at -5.151016 -0.189078 2.616137 ESP Fit Center 3016 is at -6.103765 3.819475 1.143067 ESP Fit Center 3017 is at -5.323587 3.772773 0.800376 ESP Fit Center 3018 is at -5.701158 3.957980 0.800376 ESP Fit Center 3019 is at -6.108282 4.063392 0.800376 ESP Fit Center 3020 is at -5.486149 4.060358 0.421225 ESP Fit Center 3021 is at -5.891320 4.200589 0.421225 ESP Fit Center 3022 is at -6.105753 4.351047 0.017132 ESP Fit Center 3023 is at -8.701382 1.380111 0.017132 ESP Fit Center 3024 is at -6.423019 4.408899 -0.399624 ESP Fit Center 3025 is at -8.786557 1.592144 -0.399624 ESP Fit Center 3026 is at -8.678281 1.188051 -0.399624 ESP Fit Center 3027 is at -6.529058 4.370058 -0.816379 ESP Fit Center 3028 is at -8.777042 1.797033 -0.816379 ESP Fit Center 3029 is at -6.743976 4.241206 -1.220472 ESP Fit Center 3030 is at -8.668069 2.223275 -1.220472 ESP Fit Center 3031 is at -6.943990 4.021010 -1.599624 ESP Fit Center 3032 is at -7.338361 3.874951 -1.599624 ESP Fit Center 3033 is at -8.406160 2.631114 -1.599624 ESP Fit Center 3034 is at -8.490816 2.219174 -1.599624 ESP Fit Center 3035 is at -6.950308 3.770169 -1.942314 ESP Fit Center 3036 is at -7.342272 3.601093 -1.942314 ESP Fit Center 3037 is at -7.684678 3.346180 -1.942314 ESP Fit Center 3038 is at -7.959068 3.019175 -1.942314 ESP Fit Center 3039 is at -8.150650 2.637706 -1.942314 ESP Fit Center 3040 is at -6.939634 3.462516 -2.238130 ESP Fit Center 3041 is at -7.312658 3.269231 -2.238130 ESP Fit Center 3042 is at -7.619701 2.982472 -2.238130 ESP Fit Center 3043 is at -7.837991 2.623509 -2.238130 ESP Fit Center 3044 is at -5.104914 1.207342 -2.238130 ESP Fit Center 3045 is at -6.631396 3.190668 -2.478085 ESP Fit Center 3046 is at -7.023019 3.048130 -2.478085 ESP Fit Center 3047 is at -7.342272 2.780244 -2.478085 ESP Fit Center 3048 is at -5.295387 1.598475 -2.478085 ESP Fit Center 3049 is at -6.423019 2.829748 -2.654886 ESP Fit Center 3050 is at -6.833443 2.719775 -2.654886 ESP Fit Center 3051 is at -6.006263 2.008899 -2.763162 ESP Fit Center 3052 is at -6.214641 2.369820 -2.763162 ESP Fit Center 3053 is at -6.924126 0.442319 3.605750 ESP Fit Center 3054 is at -6.512527 0.442319 3.567610 ESP Fit Center 3055 is at -6.718326 0.798774 3.567610 ESP Fit Center 3056 is at -7.129925 0.798774 3.567610 ESP Fit Center 3057 is at -7.335725 0.442319 3.567610 ESP Fit Center 3058 is at -7.129925 0.085864 3.567610 ESP Fit Center 3059 is at -6.718326 0.085864 3.567610 ESP Fit Center 3060 is at -6.114945 0.442319 3.454488 ESP Fit Center 3061 is at -6.223354 0.846910 3.454488 ESP Fit Center 3062 is at -6.519535 1.143091 3.454488 ESP Fit Center 3063 is at -6.924126 1.251501 3.454488 ESP Fit Center 3064 is at -7.624897 0.037729 3.454488 ESP Fit Center 3065 is at -7.328717 -0.258452 3.454488 ESP Fit Center 3066 is at -6.924126 -0.366862 3.454488 ESP Fit Center 3067 is at -6.519535 -0.258452 3.454488 ESP Fit Center 3068 is at -6.223354 0.037729 3.454488 ESP Fit Center 3069 is at -5.744918 0.442319 3.270237 ESP Fit Center 3070 is at -5.824547 0.868298 3.270237 ESP Fit Center 3071 is at -6.052681 1.236747 3.270237 ESP Fit Center 3072 is at -6.398508 1.497903 3.270237 ESP Fit Center 3073 is at -7.926709 -0.178454 3.270237 ESP Fit Center 3074 is at -7.634757 -0.498709 3.270237 ESP Fit Center 3075 is at -7.246831 -0.691873 3.270237 ESP Fit Center 3076 is at -6.815322 -0.731859 3.270237 ESP Fit Center 3077 is at -6.398508 -0.613265 3.270237 ESP Fit Center 3078 is at -6.052681 -0.352108 3.270237 ESP Fit Center 3079 is at -5.824547 0.016340 3.270237 ESP Fit Center 3080 is at -5.415048 0.442319 3.021130 ESP Fit Center 3081 is at -8.193643 -0.373550 3.021130 ESP Fit Center 3082 is at -7.912362 -0.698166 3.021130 ESP Fit Center 3083 is at -7.551020 -0.930387 3.021130 ESP Fit Center 3084 is at -7.138890 -1.051399 3.021130 ESP Fit Center 3085 is at -6.709362 -1.051399 3.021130 ESP Fit Center 3086 is at -6.297232 -0.930387 3.021130 ESP Fit Center 3087 is at -5.935890 -0.698166 3.021130 ESP Fit Center 3088 is at -5.654608 -0.373550 3.021130 ESP Fit Center 3089 is at -5.476176 0.017163 3.021130 ESP Fit Center 3090 is at -8.417609 -0.539960 2.715652 ESP Fit Center 3091 is at -8.150823 -0.857904 2.715652 ESP Fit Center 3092 is at -7.817905 -1.105752 2.715652 ESP Fit Center 3093 is at -5.856670 -0.991523 2.715652 ESP Fit Center 3094 is at -5.554777 -0.706701 2.715652 ESP Fit Center 3095 is at -5.326705 -0.359936 2.715652 ESP Fit Center 3096 is at -8.755936 -0.373255 2.364204 ESP Fit Center 3097 is at -8.546339 -0.736288 2.364204 ESP Fit Center 3098 is at -8.265844 -1.047809 2.364204 ESP Fit Center 3099 is at -5.301913 -0.736288 2.364204 ESP Fit Center 3100 is at -8.914615 -0.382168 1.978755 ESP Fit Center 3101 is at -8.715518 -0.754651 1.978755 ESP Fit Center 3102 is at -8.447580 -1.081135 1.978755 ESP Fit Center 3103 is at -8.906624 -0.579730 1.572431 ESP Fit Center 3104 is at -8.677374 -0.936450 1.572431 ESP Fit Center 3105 is at -9.064222 -0.186070 1.159069 ESP Fit Center 3106 is at -8.906624 -0.579730 1.159069 ESP Fit Center 3107 is at -8.677374 -0.936450 1.159069 ESP Fit Center 3108 is at -9.037217 0.021999 0.752745 ESP Fit Center 3109 is at -8.914615 -0.382168 0.752745 ESP Fit Center 3110 is at -8.715518 -0.754651 0.752745 ESP Fit Center 3111 is at -8.929292 0.442319 0.367296 ESP Fit Center 3112 is at -8.885474 0.025422 0.367296 ESP Fit Center 3113 is at -8.603882 1.053700 0.015849 ESP Fit Center 3114 is at -8.699598 0.649842 0.015849 ESP Fit Center 3115 is at -8.699598 0.234796 0.015849 ESP Fit Center 3116 is at -1.560172 -2.604857 1.071319 ESP Fit Center 3117 is at -1.155582 -2.496447 1.071319 ESP Fit Center 3118 is at -1.882878 -2.929868 0.887067 ESP Fit Center 3119 is at -1.451369 -2.969853 0.887067 ESP Fit Center 3120 is at -1.034554 -2.851259 0.887067 ESP Fit Center 3121 is at -2.187066 -3.168381 0.637961 ESP Fit Center 3122 is at -1.774936 -3.289393 0.637961 ESP Fit Center 3123 is at -1.345408 -3.289393 0.637961 ESP Fit Center 3124 is at -0.933278 -3.168381 0.637961 ESP Fit Center 3125 is at -0.571936 -2.936161 0.637961 ESP Fit Center 3126 is at -2.072850 -3.508138 0.332482 ESP Fit Center 3127 is at -1.664110 -3.580210 0.332482 ESP Fit Center 3128 is at -1.249766 -3.556077 0.332482 ESP Fit Center 3129 is at -0.852156 -3.437040 0.332482 ESP Fit Center 3130 is at -0.492716 -3.229518 0.332482 ESP Fit Center 3131 is at -0.190823 -2.944696 0.332482 ESP Fit Center 3132 is at -2.179803 -3.702701 -0.018965 ESP Fit Center 3133 is at -1.769769 -3.789857 -0.018965 ESP Fit Center 3134 is at -1.350575 -3.789857 -0.018965 ESP Fit Center 3135 is at -0.940542 -3.702701 -0.018965 ESP Fit Center 3136 is at -0.557589 -3.532200 -0.018965 ESP Fit Center 3137 is at -0.218454 -3.285804 -0.018965 ESP Fit Center 3138 is at 0.062041 -2.974282 -0.018965 ESP Fit Center 3139 is at -2.384660 -3.786164 -0.404414 ESP Fit Center 3140 is at -1.980492 -3.908767 -0.404414 ESP Fit Center 3141 is at -1.560172 -3.950165 -0.404414 ESP Fit Center 3142 is at -1.139852 -3.908767 -0.404414 ESP Fit Center 3143 is at -0.735685 -3.786164 -0.404414 ESP Fit Center 3144 is at -0.363202 -3.587068 -0.404414 ESP Fit Center 3145 is at -0.036718 -3.319129 -0.404414 ESP Fit Center 3146 is at 0.231220 -2.992646 -0.404414 ESP Fit Center 3147 is at -2.289679 -3.903447 -0.810738 ESP Fit Center 3148 is at -1.877598 -4.003417 -0.810738 ESP Fit Center 3149 is at -1.454043 -4.023594 -0.810738 ESP Fit Center 3150 is at -1.034325 -3.963247 -0.810738 ESP Fit Center 3151 is at -0.633612 -3.824559 -0.810738 ESP Fit Center 3152 is at -0.266387 -3.612542 -0.810738 ESP Fit Center 3153 is at 0.054076 -3.334858 -0.810738 ESP Fit Center 3154 is at 0.316197 -3.001545 -0.810738 ESP Fit Center 3155 is at 0.510501 -2.624648 -0.810738 ESP Fit Center 3156 is at -2.289679 -3.903447 -1.224100 ESP Fit Center 3157 is at -1.877598 -4.003417 -1.224100 ESP Fit Center 3158 is at -1.454043 -4.023594 -1.224100 ESP Fit Center 3159 is at -1.034325 -3.963247 -1.224100 ESP Fit Center 3160 is at -0.633612 -3.824559 -1.224100 ESP Fit Center 3161 is at -0.266387 -3.612542 -1.224100 ESP Fit Center 3162 is at 0.054076 -3.334858 -1.224100 ESP Fit Center 3163 is at 0.316197 -3.001545 -1.224100 ESP Fit Center 3164 is at 0.510501 -2.624648 -1.224100 ESP Fit Center 3165 is at 0.629965 -2.217790 -1.224100 ESP Fit Center 3166 is at 0.594317 -1.795675 -1.630424 ESP Fit Center 3167 is at -2.384660 -3.786164 -1.630424 ESP Fit Center 3168 is at -1.980492 -3.908767 -1.630424 ESP Fit Center 3169 is at -1.560172 -3.950165 -1.630424 ESP Fit Center 3170 is at -1.139852 -3.908767 -1.630424 ESP Fit Center 3171 is at -0.735685 -3.786164 -1.630424 ESP Fit Center 3172 is at -0.363202 -3.587068 -1.630424 ESP Fit Center 3173 is at -0.036718 -3.319129 -1.630424 ESP Fit Center 3174 is at 0.231220 -2.992646 -1.630424 ESP Fit Center 3175 is at 0.430316 -2.620163 -1.630424 ESP Fit Center 3176 is at 0.552919 -2.215995 -1.630424 ESP Fit Center 3177 is at 0.444994 -1.795675 -2.015873 ESP Fit Center 3178 is at 0.401176 -1.378778 -2.015873 ESP Fit Center 3179 is at -2.179803 -3.702701 -2.015873 ESP Fit Center 3180 is at -1.769769 -3.789857 -2.015873 ESP Fit Center 3181 is at -1.350575 -3.789857 -2.015873 ESP Fit Center 3182 is at -0.940542 -3.702701 -2.015873 ESP Fit Center 3183 is at -0.557589 -3.532200 -2.015873 ESP Fit Center 3184 is at -0.218454 -3.285804 -2.015873 ESP Fit Center 3185 is at 0.062041 -2.974282 -2.015873 ESP Fit Center 3186 is at 0.271638 -2.611250 -2.015873 ESP Fit Center 3187 is at 0.401176 -2.212573 -2.015873 ESP Fit Center 3188 is at 0.227386 -1.795675 -2.367321 ESP Fit Center 3189 is at 0.179202 -1.383436 -2.367321 ESP Fit Center 3190 is at 0.037248 -0.993421 -2.367321 ESP Fit Center 3191 is at -0.190823 -0.646655 -2.367321 ESP Fit Center 3192 is at -0.492716 -0.361833 -2.367321 ESP Fit Center 3193 is at -0.852156 -0.154310 -2.367321 ESP Fit Center 3194 is at -1.249766 -0.035274 -2.367321 ESP Fit Center 3195 is at -2.453952 -3.343746 -2.367321 ESP Fit Center 3196 is at -2.072850 -3.508138 -2.367321 ESP Fit Center 3197 is at -1.664110 -3.580210 -2.367321 ESP Fit Center 3198 is at -1.249766 -3.556077 -2.367321 ESP Fit Center 3199 is at -0.852156 -3.437040 -2.367321 ESP Fit Center 3200 is at -0.492716 -3.229518 -2.367321 ESP Fit Center 3201 is at -0.190823 -2.944696 -2.367321 ESP Fit Center 3202 is at 0.037248 -2.597930 -2.367321 ESP Fit Center 3203 is at 0.179202 -2.207915 -2.367321 ESP Fit Center 3204 is at -0.051094 -1.795675 -2.672799 ESP Fit Center 3205 is at -0.112222 -1.370519 -2.672799 ESP Fit Center 3206 is at -0.290655 -0.979806 -2.672799 ESP Fit Center 3207 is at -0.571936 -0.655190 -2.672799 ESP Fit Center 3208 is at -0.933278 -0.422969 -2.672799 ESP Fit Center 3209 is at -1.345408 -0.301957 -2.672799 ESP Fit Center 3210 is at -2.829690 -2.611545 -2.672799 ESP Fit Center 3211 is at -2.548408 -2.936161 -2.672799 ESP Fit Center 3212 is at -2.187066 -3.168381 -2.672799 ESP Fit Center 3213 is at -1.774936 -3.289393 -2.672799 ESP Fit Center 3214 is at -1.345408 -3.289393 -2.672799 ESP Fit Center 3215 is at -0.933278 -3.168381 -2.672799 ESP Fit Center 3216 is at -0.571936 -2.936161 -2.672799 ESP Fit Center 3217 is at -0.290655 -2.611545 -2.672799 ESP Fit Center 3218 is at -0.112222 -2.220832 -2.672799 ESP Fit Center 3219 is at -0.380964 -1.795675 -2.921906 ESP Fit Center 3220 is at -0.460593 -1.369696 -2.921906 ESP Fit Center 3221 is at -0.688727 -1.001248 -2.921906 ESP Fit Center 3222 is at -1.034554 -0.740092 -2.921906 ESP Fit Center 3223 is at -1.451369 -0.621498 -2.921906 ESP Fit Center 3224 is at -1.882878 -0.661483 -2.921906 ESP Fit Center 3225 is at -2.719302 -2.012354 -2.921906 ESP Fit Center 3226 is at -2.562755 -2.416448 -2.921906 ESP Fit Center 3227 is at -2.270804 -2.736704 -2.921906 ESP Fit Center 3228 is at -1.882878 -2.929868 -2.921906 ESP Fit Center 3229 is at -1.451369 -2.969853 -2.921906 ESP Fit Center 3230 is at -1.034554 -2.851259 -2.921906 ESP Fit Center 3231 is at -0.688727 -2.590103 -2.921906 ESP Fit Center 3232 is at -0.460593 -2.221654 -2.921906 ESP Fit Center 3233 is at -0.750991 -1.795675 -3.106157 ESP Fit Center 3234 is at -0.859401 -1.391085 -3.106157 ESP Fit Center 3235 is at -1.155582 -1.094904 -3.106157 ESP Fit Center 3236 is at -1.560172 -0.986494 -3.106157 ESP Fit Center 3237 is at -1.964763 -1.094904 -3.106157 ESP Fit Center 3238 is at -2.260944 -1.391085 -3.106157 ESP Fit Center 3239 is at -2.369354 -1.795675 -3.106157 ESP Fit Center 3240 is at -2.260944 -2.200266 -3.106157 ESP Fit Center 3241 is at -1.964763 -2.496447 -3.106157 ESP Fit Center 3242 is at -1.560172 -2.604857 -3.106157 ESP Fit Center 3243 is at -1.155582 -2.496447 -3.106157 ESP Fit Center 3244 is at 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ESP Fit Center 3536 is at -4.328002 2.295092 3.013592 ESP Fit Center 3537 is at -4.535876 2.655141 3.013592 ESP Fit Center 3538 is at -4.854358 2.922379 3.013592 ESP Fit Center 3539 is at -5.245034 3.064573 3.013592 ESP Fit Center 3540 is at -5.660782 3.064573 3.013592 ESP Fit Center 3541 is at -6.051458 2.922379 3.013592 ESP Fit Center 3542 is at -6.369940 2.655141 3.013592 ESP Fit Center 3543 is at -6.577814 2.295092 3.013592 ESP Fit Center 3544 is at -4.854358 0.848940 3.013592 ESP Fit Center 3545 is at -4.535876 1.116178 3.013592 ESP Fit Center 3546 is at -4.328002 1.476227 3.013592 ESP Fit Center 3547 is at -4.469886 3.020127 2.709576 ESP Fit Center 3548 is at -4.829322 3.251123 2.709576 ESP Fit Center 3549 is at -5.239277 3.371497 2.709576 ESP Fit Center 3550 is at -5.666539 3.371497 2.709576 ESP Fit Center 3551 is at -6.076494 3.251123 2.709576 ESP Fit Center 3552 is at -6.435930 3.020127 2.709576 ESP Fit Center 3553 is at -6.715728 2.697224 2.709576 ESP Fit Center 3554 is at 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3809 is at -4.124311 -3.886134 -2.499063 ESP Fit Center 3810 is at -3.708563 -3.886134 -2.499063 ESP Fit Center 3811 is at -3.317887 -3.743940 -2.499063 ESP Fit Center 3812 is at -2.999405 -3.476702 -2.499063 ESP Fit Center 3813 is at -2.791531 -3.116653 -2.499063 ESP Fit Center 3814 is at -3.083380 -2.707220 -2.727807 ESP Fit Center 3815 is at -4.749494 -2.707220 -2.727807 ESP Fit Center 3816 is at -4.637885 -3.123749 -2.727807 ESP Fit Center 3817 is at -4.332965 -3.428669 -2.727807 ESP Fit Center 3818 is at -3.916437 -3.540277 -2.727807 ESP Fit Center 3819 is at -3.499909 -3.428669 -2.727807 ESP Fit Center 3820 is at -3.194989 -3.123749 -2.727807 ESP Fit Center 3821 is at -3.489197 -2.707220 -2.869808 ESP Fit Center 3822 is at -4.343677 -2.707220 -2.869808 ESP Fit Center 3823 is at -4.130057 -3.077221 -2.869808 ESP Fit Center 3824 is at -3.702817 -3.077221 -2.869808 ESP Fit Center 3825 is at -3.916437 -2.707220 -2.917947 ESP Fit Center 3826 is at -8.706629 1.334802 -0.733771 ESP Fit 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3845 is at -8.097587 0.523237 -2.358111 ESP Fit Center 3846 is at -5.851745 0.200334 -2.358111 ESP Fit Center 3847 is at -5.571948 0.523237 -2.358111 ESP Fit Center 3848 is at -5.394456 0.911889 -2.358111 ESP Fit Center 3849 is at -5.637667 1.334802 -2.662127 ESP Fit Center 3850 is at -7.433317 2.371522 -2.662127 ESP Fit Center 3851 is at -7.751799 2.104284 -2.662127 ESP Fit Center 3852 is at -7.959673 1.744235 -2.662127 ESP Fit Center 3853 is at -8.031867 1.334802 -2.662127 ESP Fit Center 3854 is at -7.959673 0.925370 -2.662127 ESP Fit Center 3855 is at -7.751799 0.565321 -2.662127 ESP Fit Center 3856 is at -7.433317 0.298083 -2.662127 ESP Fit Center 3857 is at -6.626893 0.155888 -2.662127 ESP Fit Center 3858 is at -6.236217 0.298083 -2.662127 ESP Fit Center 3859 is at -5.917735 0.565321 -2.662127 ESP Fit Center 3860 is at -5.709861 0.925370 -2.662127 ESP Fit Center 3861 is at -6.001710 1.334802 -2.890871 ESP Fit Center 3862 is at -6.113319 1.751331 -2.890871 ESP Fit Center 3863 is at 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Center 3900 is at -8.542179 1.836372 3.175648 ESP Fit Center 3901 is at -8.750054 1.476324 3.175648 ESP Fit Center 3902 is at -8.822248 1.066891 3.175648 ESP Fit Center 3903 is at -8.750054 0.657459 3.175648 ESP Fit Center 3904 is at -8.542179 0.297410 3.175648 ESP Fit Center 3905 is at -8.223697 0.030172 3.175648 ESP Fit Center 3906 is at -7.001561 2.432355 2.871632 ESP Fit Center 3907 is at -7.411516 2.552728 2.871632 ESP Fit Center 3908 is at -7.838778 2.552728 2.871632 ESP Fit Center 3909 is at -8.248733 2.432355 2.871632 ESP Fit Center 3910 is at -8.608169 2.201359 2.871632 ESP Fit Center 3911 is at -8.887967 1.878456 2.871632 ESP Fit Center 3912 is at -9.065458 1.489805 2.871632 ESP Fit Center 3913 is at -9.126264 1.066891 2.871632 ESP Fit Center 3914 is at -9.065458 0.643978 2.871632 ESP Fit Center 3915 is at -8.887967 0.255326 2.871632 ESP Fit Center 3916 is at -8.608169 -0.067577 2.871632 ESP Fit Center 3917 is at -7.011730 2.684339 2.507589 ESP Fit Center 3918 is at -7.416635 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Center 3937 is at -9.497009 1.066891 2.101772 ESP Fit Center 3938 is at -9.450077 0.650363 2.101772 ESP Fit Center 3939 is at -9.311636 0.254721 2.101772 ESP Fit Center 3940 is at -9.088627 -0.100195 2.101772 ESP Fit Center 3941 is at -8.335812 2.850526 1.674532 ESP Fit Center 3942 is at -8.702626 2.656054 1.674532 ESP Fit Center 3943 is at -9.019058 2.387274 1.674532 ESP Fit Center 3944 is at -9.270313 2.056755 1.674532 ESP Fit Center 3945 is at -9.444641 1.679950 1.674532 ESP Fit Center 3946 is at -9.533892 1.274480 1.674532 ESP Fit Center 3947 is at -9.533892 0.859303 1.674532 ESP Fit Center 3948 is at -9.444641 0.453832 1.674532 ESP Fit Center 3949 is at -9.270313 0.077028 1.674532 ESP Fit Center 3950 is at -8.792234 2.530372 1.247292 ESP Fit Center 3951 is at -9.088627 2.233978 1.247292 ESP Fit Center 3952 is at -9.311636 1.879061 1.247292 ESP Fit Center 3953 is at -9.450077 1.483420 1.247292 ESP Fit Center 3954 is at -9.497009 1.066891 1.247292 ESP Fit Center 3955 is at -9.450077 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Fit Center 3974 is at -8.926894 -1.675196 0.283366 ESP Fit Center 3975 is at -8.739745 -2.047841 0.283366 ESP Fit Center 3976 is at -8.853688 0.112036 -0.090069 ESP Fit Center 3977 is at -9.062283 -0.249261 -0.090069 ESP Fit Center 3978 is at -9.191201 -0.646032 -0.090069 ESP Fit Center 3979 is at -9.234810 -1.060937 -0.090069 ESP Fit Center 3980 is at -9.191201 -1.475841 -0.090069 ESP Fit Center 3981 is at -9.062283 -1.872612 -0.090069 ESP Fit Center 3982 is at -8.853688 -2.233909 -0.090069 ESP Fit Center 3983 is at -8.574533 -2.543941 -0.090069 ESP Fit Center 3984 is at -8.737233 0.437066 -0.495271 ESP Fit Center 3985 is at -9.000695 0.116037 -0.495271 ESP Fit Center 3986 is at -9.196465 -0.250223 -0.495271 ESP Fit Center 3987 is at -9.317020 -0.647638 -0.495271 ESP Fit Center 3988 is at -9.357726 -1.060937 -0.495271 ESP Fit Center 3989 is at -9.317020 -1.474235 -0.495271 ESP Fit Center 3990 is at -9.196465 -1.871650 -0.495271 ESP Fit Center 3991 is at -9.000695 -2.237910 -0.495271 ESP Fit Center 3992 is at -8.737233 -2.558940 -0.495271 ESP Fit Center 3993 is at -8.653729 0.571483 -0.916666 ESP Fit Center 3994 is at -8.937105 0.274287 -0.916666 ESP Fit Center 3995 is at -9.159114 -0.071167 -0.916666 ESP Fit Center 3996 is at -9.311735 -0.452394 -0.916666 ESP Fit Center 3997 is at -9.389449 -0.855615 -0.916666 ESP Fit Center 3998 is at -9.389449 -1.266258 -0.916666 ESP Fit Center 3999 is at -9.311735 -1.669479 -0.916666 ESP Fit Center 4000 is at -9.159114 -2.050706 -0.916666 ESP Fit Center 4001 is at -8.937105 -2.396160 -0.916666 ESP Fit Center 4002 is at -8.653729 -2.693356 -0.916666 ESP Fit Center 4003 is at -8.319230 -2.931551 -0.916666 ESP Fit Center 4004 is at -8.737233 0.437066 -1.338061 ESP Fit Center 4005 is at -9.000695 0.116037 -1.338061 ESP Fit Center 4006 is at -9.196465 -0.250223 -1.338061 ESP Fit Center 4007 is at -9.317020 -0.647638 -1.338061 ESP Fit Center 4008 is at -9.357726 -1.060937 -1.338061 ESP Fit Center 4009 is at -9.317020 -1.474235 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is at -7.239230 -0.234340 -2.912245 ESP Fit Center 4064 is at -7.652528 -0.345083 -2.912245 ESP Fit Center 4065 is at -7.955083 -0.647638 -2.912245 ESP Fit Center 4066 is at -8.065826 -1.060937 -2.912245 ESP Fit Center 4067 is at -7.955083 -1.474235 -2.912245 ESP Fit Center 4068 is at -7.652528 -1.776790 -2.912245 ESP Fit Center 4069 is at -7.239230 -1.887533 -2.912245 ESP Fit Center 4070 is at -6.825932 -1.776790 -2.912245 ESP Fit Center 4071 is at -6.523377 -1.474235 -2.912245 ESP Fit Center 4072 is at -6.817835 -1.060937 -3.035162 ESP Fit Center 4073 is at -7.028532 -0.695998 -3.035162 ESP Fit Center 4074 is at -7.449927 -0.695998 -3.035162 ESP Fit Center 4075 is at -7.660625 -1.060937 -3.035162 ESP Fit Center 4076 is at -7.449927 -1.425875 -3.035162 ESP Fit Center 4077 is at -7.028532 -1.425875 -3.035162 ESP Fit Center 4078 is at -7.239230 -1.060937 -3.076666 ESP Fit Center 4079 is at -6.688341 -2.112857 3.118028 ESP Fit Center 4080 is at -6.266946 -2.112857 3.076524 ESP Fit Center 4081 is at -6.477643 -1.747918 3.076524 ESP Fit Center 4082 is at -6.899038 -1.747918 3.076524 ESP Fit Center 4083 is at -7.109736 -2.112857 3.076524 ESP Fit Center 4084 is at -6.899038 -2.477796 3.076524 ESP Fit Center 4085 is at -6.477643 -2.477796 3.076524 ESP Fit Center 4086 is at -5.861745 -2.112857 2.953607 ESP Fit Center 4087 is at -5.972487 -1.699559 2.953607 ESP Fit Center 4088 is at -6.275043 -1.397004 2.953607 ESP Fit Center 4089 is at -6.688341 -1.286261 2.953607 ESP Fit Center 4090 is at -7.101639 -1.397004 2.953607 ESP Fit Center 4091 is at -7.404194 -1.699559 2.953607 ESP Fit Center 4092 is at -7.514937 -2.112857 2.953607 ESP Fit Center 4093 is at -7.404194 -2.526155 2.953607 ESP Fit Center 4094 is at -7.101639 -2.828710 2.953607 ESP Fit Center 4095 is at -6.688341 -2.939453 2.953607 ESP Fit Center 4096 is at -6.275043 -2.828710 2.953607 ESP Fit Center 4097 is at -5.972487 -2.526155 2.953607 ESP Fit Center 4098 is at -5.488309 -2.112857 2.754002 ESP Fit Center 4099 is at 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2.158059 ESP Fit Center 4136 is at -7.920813 -3.419201 2.158059 ESP Fit Center 4137 is at -7.586328 -3.668216 2.158059 ESP Fit Center 4138 is at -7.203432 -3.833381 2.158059 ESP Fit Center 4139 is at -6.792767 -3.905793 2.158059 ESP Fit Center 4140 is at -6.376473 -3.881546 2.158059 ESP Fit Center 4141 is at -5.976992 -3.761949 2.158059 ESP Fit Center 4142 is at -5.615859 -3.553450 2.158059 ESP Fit Center 4143 is at -5.312545 -3.267287 2.158059 ESP Fit Center 4144 is at -5.083399 -2.918889 2.158059 ESP Fit Center 4145 is at -4.940777 -2.527037 2.158059 ESP Fit Center 4146 is at -8.511394 -1.301181 1.784624 ESP Fit Center 4147 is at -8.640312 -1.697952 1.784624 ESP Fit Center 4148 is at -8.683921 -2.112857 1.784624 ESP Fit Center 4149 is at -8.640312 -2.527761 1.784624 ESP Fit Center 4150 is at -8.511394 -2.924532 1.784624 ESP Fit Center 4151 is at -8.302799 -3.285829 1.784624 ESP Fit Center 4152 is at -8.023644 -3.595862 1.784624 ESP Fit Center 4153 is at -7.686131 -3.841080 1.784624 ESP Fit Center 4154 is at -7.305009 -4.010766 1.784624 ESP Fit Center 4155 is at -6.896936 -4.097505 1.784624 ESP Fit Center 4156 is at -6.479746 -4.097505 1.784624 ESP Fit Center 4157 is at -6.071673 -4.010766 1.784624 ESP Fit Center 4158 is at -5.690551 -3.841080 1.784624 ESP Fit Center 4159 is at -5.353037 -3.595862 1.784624 ESP Fit Center 4160 is at -5.073883 -3.285829 1.784624 ESP Fit Center 4161 is at -4.865288 -2.924532 1.784624 ESP Fit Center 4162 is at -4.736369 -2.527761 1.784624 ESP Fit Center 4163 is at -8.645576 -1.302143 1.379423 ESP Fit Center 4164 is at -8.766131 -1.699559 1.379423 ESP Fit Center 4165 is at -8.806837 -2.112857 1.379423 ESP Fit Center 4166 is at -8.766131 -2.526155 1.379423 ESP Fit Center 4167 is at -8.645576 -2.923570 1.379423 ESP Fit Center 4168 is at -8.449806 -3.289830 1.379423 ESP Fit Center 4169 is at -8.186344 -3.610860 1.379423 ESP Fit Center 4170 is at -7.865314 -3.874322 1.379423 ESP Fit Center 4171 is at -7.499054 -4.070092 1.379423 ESP Fit Center 4172 is at -7.101639 -4.190647 1.379423 ESP Fit Center 4173 is at -6.688341 -4.231353 1.379423 ESP Fit Center 4174 is at -6.275043 -4.190647 1.379423 ESP Fit Center 4175 is at -5.877627 -4.070092 1.379423 ESP Fit Center 4176 is at -5.511367 -3.874322 1.379423 ESP Fit Center 4177 is at -5.190338 -3.610860 1.379423 ESP Fit Center 4178 is at -4.926876 -3.289830 1.379423 ESP Fit Center 4179 is at -4.731105 -2.923570 1.379423 ESP Fit Center 4180 is at -8.608225 -1.123088 0.958028 ESP Fit Center 4181 is at -8.760846 -1.504314 0.958028 ESP Fit Center 4182 is at -8.838560 -1.907536 0.958028 ESP Fit Center 4183 is at -8.838560 -2.318178 0.958028 ESP Fit Center 4184 is at -8.760846 -2.721399 0.958028 ESP Fit Center 4185 is at -8.608225 -3.102626 0.958028 ESP Fit Center 4186 is at -8.386215 -3.448080 0.958028 ESP Fit Center 4187 is at -8.102840 -3.745276 0.958028 ESP Fit Center 4188 is at -7.768341 -3.983472 0.958028 ESP Fit Center 4189 is at -7.394808 -4.154059 0.958028 ESP Fit Center 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Center 4280 is at -7.455405 -4.496618 -1.838465 ESP Fit Center 4281 is at -7.117891 -4.741836 -1.838465 ESP Fit Center 4282 is at -6.736769 -4.911522 -1.838465 ESP Fit Center 4283 is at -6.328696 -4.998261 -1.838465 ESP Fit Center 4284 is at -5.911506 -4.998261 -1.838465 ESP Fit Center 4285 is at -5.503433 -4.911522 -1.838465 ESP Fit Center 4286 is at -5.122311 -4.741836 -1.838465 ESP Fit Center 4287 is at -4.784798 -4.496618 -1.838465 ESP Fit Center 4288 is at -7.903932 -2.805113 -2.211900 ESP Fit Center 4289 is at -7.903932 -3.222113 -2.211900 ESP Fit Center 4290 is at -7.807765 -3.627873 -2.211900 ESP Fit Center 4291 is at -7.620616 -4.000517 -2.211900 ESP Fit Center 4292 is at -7.352574 -4.319958 -2.211900 ESP Fit Center 4293 is at -7.018088 -4.568973 -2.211900 ESP Fit Center 4294 is at -6.635192 -4.734138 -2.211900 ESP Fit Center 4295 is at -6.224528 -4.806549 -2.211900 ESP Fit Center 4296 is at -5.808233 -4.782303 -2.211900 ESP Fit Center 4297 is at -5.408752 -4.662706 -2.211900 ESP Fit Center 4298 is at -5.047620 -4.454206 -2.211900 ESP Fit Center 4299 is at -4.744305 -4.168043 -2.211900 ESP Fit Center 4300 is at -7.633226 -2.805639 -2.539219 ESP Fit Center 4301 is at -7.633226 -3.221587 -2.539219 ESP Fit Center 4302 is at -7.521004 -3.622111 -2.539219 ESP Fit Center 4303 is at -7.304884 -3.977506 -2.539219 ESP Fit Center 4304 is at -7.000894 -4.261413 -2.539219 ESP Fit Center 4305 is at -6.631580 -4.452776 -2.539219 ESP Fit Center 4306 is at -6.224331 -4.537403 -2.539219 ESP Fit Center 4307 is at -5.809352 -4.509018 -2.539219 ESP Fit Center 4308 is at -5.417421 -4.369725 -2.539219 ESP Fit Center 4309 is at -5.077603 -4.129856 -2.539219 ESP Fit Center 4310 is at -4.815103 -3.807200 -2.539219 ESP Fit Center 4311 is at -4.920069 -3.013613 -2.807843 ESP Fit Center 4312 is at -4.992440 -2.603178 -2.807843 ESP Fit Center 4313 is at -5.200824 -2.242248 -2.807843 ESP Fit Center 4314 is at -5.520085 -1.974355 -2.807843 ESP Fit Center 4315 is at -5.911718 -1.831813 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0.423953 2.435740 ESP Fit Center 4352 is at -0.307746 0.063032 2.435740 ESP Fit Center 4353 is at -0.099368 -0.297889 2.435740 ESP Fit Center 4354 is at 0.317388 -0.297889 2.435740 ESP Fit Center 4355 is at 0.519434 0.773907 2.327464 ESP Fit Center 4356 is at 0.109010 0.883880 2.327464 ESP Fit Center 4357 is at -0.301414 0.773907 2.327464 ESP Fit Center 4358 is at -0.601866 0.473456 2.327464 ESP Fit Center 4359 is at -0.711839 0.063032 2.327464 ESP Fit Center 4360 is at -0.601866 -0.347393 2.327464 ESP Fit Center 4361 is at -0.301414 -0.647844 2.327464 ESP Fit Center 4362 is at 0.109010 -0.757817 2.327464 ESP Fit Center 4363 is at 0.519434 -0.647844 2.327464 ESP Fit Center 4364 is at 0.819885 -0.347393 2.327464 ESP Fit Center 4365 is at 0.317388 1.244801 2.150662 ESP Fit Center 4366 is at -0.099368 1.244801 2.150662 ESP Fit Center 4367 is at -1.090990 0.063032 2.150662 ESP Fit Center 4368 is at -1.018621 -0.347393 2.150662 ESP Fit Center 4369 is at -0.810244 -0.708314 2.150662 ESP Fit Center 4370 is at -0.490990 -0.976199 2.150662 ESP Fit Center 4371 is at -0.099368 -1.118738 2.150662 ESP Fit Center 4372 is at 0.317388 -1.118738 2.150662 ESP Fit Center 4373 is at 0.709010 -0.976199 2.150662 ESP Fit Center 4374 is at -1.305963 -0.551578 1.910708 ESP Fit Center 4375 is at -1.087672 -0.910542 1.910708 ESP Fit Center 4376 is at 0.837205 -1.625115 -1.470489 ESP Fit Center 4377 is at 0.818748 -1.306700 -1.766305 ESP Fit Center 4378 is at 1.161978 -1.064422 -1.766305 ESP Fit Center 4379 is at 0.709010 -0.976199 -2.006260 ESP Fit Center 4380 is at 1.028263 -0.708314 -2.006260 ESP Fit Center 4381 is at 0.929858 0.063032 -2.183061 ESP Fit Center 4382 is at 0.819885 0.473456 -2.183061 ESP Fit Center 4383 is at 0.519434 0.773907 -2.183061 ESP Fit Center 4384 is at 0.109010 -0.757817 -2.183061 ESP Fit Center 4385 is at 0.519434 -0.647844 -2.183061 ESP Fit Center 4386 is at 0.819885 -0.347393 -2.183061 ESP Fit Center 4387 is at 0.525765 0.063032 -2.291337 ESP Fit Center 4388 is 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Center 4407 is at 0.273873 1.590822 1.965001 ESP Fit Center 4408 is at 2.670555 0.617248 -1.951967 ESP Fit Center 4409 is at 1.262177 -0.564521 -1.951967 ESP Fit Center 4410 is at 1.678933 -0.564521 -1.951967 ESP Fit Center 4411 is at 2.291403 0.617248 -2.128768 ESP Fit Center 4412 is at 0.759679 1.027673 -2.128768 ESP Fit Center 4413 is at 1.060131 -0.093627 -2.128768 ESP Fit Center 4414 is at 1.470555 -0.203600 -2.128768 ESP Fit Center 4415 is at 1.880979 -0.093627 -2.128768 ESP Fit Center 4416 is at 2.181430 0.206824 -2.128768 ESP Fit Center 4417 is at 1.887311 0.617248 -2.237044 ESP Fit Center 4418 is at 1.678933 0.978169 -2.237044 ESP Fit Center 4419 is at 1.262177 0.978169 -2.237044 ESP Fit Center 4420 is at 1.053799 0.617248 -2.237044 ESP Fit Center 4421 is at 1.262177 0.256327 -2.237044 ESP Fit Center 4422 is at 1.678933 0.256327 -2.237044 ESP Fit Center 4423 is at 1.470555 0.617248 -2.273506 ESP Fit Center 4424 is at 1.645513 1.942667 2.367823 ESP Fit Center 4425 is at 1.437135 2.303588 2.331361 ESP Fit Center 4426 is at 1.228757 1.942667 2.331361 ESP Fit Center 4427 is at 1.437135 1.581746 2.331361 ESP Fit Center 4428 is at 1.853891 1.581746 2.331361 ESP Fit Center 4429 is at 1.235089 2.653542 2.223085 ESP Fit Center 4430 is at 0.934638 2.353091 2.223085 ESP Fit Center 4431 is at 0.824665 1.942667 2.223085 ESP Fit Center 4432 is at 0.445513 1.942667 2.046284 ESP Fit Center 4433 is at 0.726260 1.171322 -2.110638 ESP Fit Center 4434 is at 0.934638 1.532243 -2.287439 ESP Fit Center 4435 is at 1.235089 1.231791 -2.287439 ESP Fit Center 4436 is at 1.645513 1.121819 -2.287439 ESP Fit Center 4437 is at 2.055937 1.231791 -2.287439 ESP Fit Center 4438 is at 2.062269 1.942667 -2.395716 ESP Fit Center 4439 is at 1.853891 2.303588 -2.395716 ESP Fit Center 4440 is at 1.228757 1.942667 -2.395716 ESP Fit Center 4441 is at 1.437135 1.581746 -2.395716 ESP Fit Center 4442 is at 1.853891 1.581746 -2.395716 ESP Fit Center 4443 is at 1.645513 1.942667 -2.432177 ESP Fit Center 4444 is at 0.491038 2.798151 2.137705 ESP Fit Center 4445 is at 0.907793 2.798151 2.101243 ESP Fit Center 4446 is at 0.699416 3.159072 2.101243 ESP Fit Center 4447 is at 0.282660 3.159072 2.101243 ESP Fit Center 4448 is at 0.074282 2.798151 2.101243 ESP Fit Center 4449 is at 0.282660 2.437230 2.101243 ESP Fit Center 4450 is at 1.201913 3.208575 1.992967 ESP Fit Center 4451 is at 0.901462 3.509027 1.992967 ESP Fit Center 4452 is at 0.491038 3.619000 1.992967 ESP Fit Center 4453 is at 0.080614 3.509027 1.992967 ESP Fit Center 4454 is at -0.219838 3.208575 1.992967 ESP Fit Center 4455 is at 0.080614 2.087276 1.992967 ESP Fit Center 4456 is at 1.091038 3.837382 1.816166 ESP Fit Center 4457 is at 0.699416 3.979921 1.816166 ESP Fit Center 4458 is at 0.282660 3.979921 1.816166 ESP Fit Center 4459 is at -0.108962 3.837382 1.816166 ESP Fit Center 4460 is at -0.428216 3.569496 1.816166 ESP Fit Center 4461 is at 1.200776 4.167883 1.576212 ESP Fit Center 4462 is at 0.804907 4.308575 1.576212 ESP Fit Center 4463 is at 0.385761 4.337245 1.576212 ESP Fit Center 4464 is at -0.025578 4.251768 1.576212 ESP Fit Center 4465 is at -0.398601 4.058483 1.576212 ESP Fit Center 4466 is at -0.036252 4.559421 1.280395 ESP Fit Center 4467 is at -0.428216 4.390345 1.280395 ESP Fit Center 4468 is at -0.770622 4.135433 1.280395 ESP Fit Center 4469 is at -0.781201 4.441748 0.937705 ESP Fit Center 4470 is at 1.544006 3.925605 -2.100802 ESP Fit Center 4471 is at -0.398601 4.058483 -2.100802 ESP Fit Center 4472 is at 1.691038 2.798151 -2.340756 ESP Fit Center 4473 is at 1.618669 3.208575 -2.340756 ESP Fit Center 4474 is at 1.410291 3.569496 -2.340756 ESP Fit Center 4475 is at 1.091038 3.837382 -2.340756 ESP Fit Center 4476 is at 0.699416 3.979921 -2.340756 ESP Fit Center 4477 is at 0.282660 3.979921 -2.340756 ESP Fit Center 4478 is at -0.108962 3.837382 -2.340756 ESP Fit Center 4479 is at -0.428216 3.569496 -2.340756 ESP Fit Center 4480 is at 0.699416 1.616382 -2.340756 ESP Fit Center 4481 is at 1.311886 2.798151 -2.517557 ESP Fit Center 4482 is at 1.201913 3.208575 -2.517557 ESP Fit Center 4483 is at 0.901462 3.509027 -2.517557 ESP Fit Center 4484 is at 0.491038 3.619000 -2.517557 ESP Fit Center 4485 is at 0.080614 3.509027 -2.517557 ESP Fit Center 4486 is at -0.219838 3.208575 -2.517557 ESP Fit Center 4487 is at 0.491038 1.977303 -2.517557 ESP Fit Center 4488 is at 0.901462 2.087276 -2.517557 ESP Fit Center 4489 is at 1.201913 2.387727 -2.517557 ESP Fit Center 4490 is at 0.907793 2.798151 -2.625834 ESP Fit Center 4491 is at 0.699416 3.159072 -2.625834 ESP Fit Center 4492 is at 0.282660 3.159072 -2.625834 ESP Fit Center 4493 is at 0.074282 2.798151 -2.625834 ESP Fit Center 4494 is at 0.282660 2.437230 -2.625834 ESP Fit Center 4495 is at 0.699416 2.437230 -2.625834 ESP Fit Center 4496 is at 0.491038 2.798151 -2.662295 ESP Fit Center 4497 is at -0.740701 2.303753 2.091221 ESP Fit Center 4498 is at -0.323945 2.303753 2.054760 ESP Fit Center 4499 is at -0.532323 2.664674 2.054760 ESP Fit Center 4500 is at -0.949078 2.664674 2.054760 ESP Fit Center 4501 is at -1.157456 2.303753 2.054760 ESP Fit Center 4502 is at -0.949078 1.942832 2.054760 ESP Fit Center 4503 is at -0.532323 1.942832 2.054760 ESP Fit Center 4504 is at -0.740701 3.124601 1.946484 ESP Fit Center 4505 is at -1.151125 3.014628 1.946484 ESP Fit Center 4506 is at -1.451576 2.714177 1.946484 ESP Fit Center 4507 is at -0.029825 1.893329 1.946484 ESP Fit Center 4508 is at -0.949078 3.485522 1.769682 ESP Fit Center 4509 is at -1.340701 3.342983 1.769682 ESP Fit Center 4510 is at -1.659954 3.075098 1.769682 ESP Fit Center 4511 is at -0.845977 3.842847 1.529728 ESP Fit Center 4512 is at -1.257316 3.757370 1.529728 ESP Fit Center 4513 is at -0.847600 4.139149 1.233912 ESP Fit Center 4514 is at -2.155674 1.689143 -2.147285 ESP Fit Center 4515 is at 0.312268 1.176299 -2.147285 ESP Fit Center 4516 is at -0.532323 3.485522 -2.387240 ESP Fit Center 4517 is at -1.868332 1.893329 -2.387240 ESP Fit Center 4518 is at -1.659954 1.532408 -2.387240 ESP Fit Center 4519 is at -0.140701 1.264522 -2.387240 ESP Fit Center 4520 is at 0.178553 1.532408 -2.387240 ESP Fit Center 4521 is at -0.330276 3.014628 -2.564041 ESP Fit Center 4522 is at -0.740701 3.124601 -2.564041 ESP Fit Center 4523 is at -1.561549 2.303753 -2.564041 ESP Fit Center 4524 is at -1.451576 1.893329 -2.564041 ESP Fit Center 4525 is at -1.151125 1.592877 -2.564041 ESP Fit Center 4526 is at -0.740701 1.482904 -2.564041 ESP Fit Center 4527 is at -0.330276 1.592877 -2.564041 ESP Fit Center 4528 is at -0.029825 1.893329 -2.564041 ESP Fit Center 4529 is at -0.323945 2.303753 -2.672317 ESP Fit Center 4530 is at -0.532323 2.664674 -2.672317 ESP Fit Center 4531 is at -0.949078 2.664674 -2.672317 ESP Fit Center 4532 is at -1.157456 2.303753 -2.672317 ESP Fit Center 4533 is at -0.949078 1.942832 -2.672317 ESP Fit Center 4534 is at -0.532323 1.942832 -2.672317 ESP Fit Center 4535 is at -0.740701 2.303753 -2.708779 ESP Fit Center 4536 is at -0.222849 -1.345010 2.085440 ESP Fit Center 4537 is at 0.204392 -1.345010 2.085440 ESP Fit Center 4538 is at -0.730677 -1.391538 1.943439 ESP Fit Center 4539 is at -0.425757 -1.696458 1.943439 ESP Fit Center 4540 is at -0.009229 -1.808066 1.943439 ESP Fit Center 4541 is at 0.407300 -1.696458 1.943439 ESP Fit Center 4542 is at -1.134135 -1.384442 1.714695 ESP Fit Center 4543 is at -0.926261 -1.744491 1.714695 ESP Fit Center 4544 is at -0.607779 -2.011729 1.714695 ESP Fit Center 4545 is at -0.217103 -2.153923 1.714695 ESP Fit Center 4546 is at 0.198646 -2.153923 1.714695 ESP Fit Center 4547 is at -1.272048 -1.786574 1.410679 ESP Fit Center 4548 is at -0.992251 -2.109478 1.410679 ESP Fit Center 4549 is at -0.632815 -2.340473 1.410679 ESP Fit Center 4550 is at -0.222860 -2.460847 1.410679 ESP Fit Center 4551 is at 0.204403 -2.460847 1.410679 ESP Fit Center 4552 is at -0.622645 -2.592457 1.046635 ESP Fit Center 4553 is at -0.217740 -2.692257 1.046635 ESP Fit Center 4554 is at 0.199283 -2.692257 1.046635 ESP Fit Center 4555 is at -0.425757 -2.799940 0.640819 ESP Fit Center 4556 is at -0.009229 -2.846871 0.640819 ESP Fit Center 4557 is at 0.094718 -2.892194 0.213578 ESP Fit Center 4558 is at 0.407300 -2.799940 -0.213662 ESP Fit Center 4559 is at 0.614358 -2.340473 -0.983522 ESP Fit Center 4560 is at 2.565778 -0.388616 2.767096 ESP Fit Center 4561 is at 2.982533 -0.388616 2.730634 ESP Fit Center 4562 is at 2.774156 -0.027695 2.730634 ESP Fit Center 4563 is at 2.357400 -0.027695 2.730634 ESP Fit Center 4564 is at 2.149022 -0.388616 2.730634 ESP Fit Center 4565 is at 2.357400 -0.749537 2.730634 ESP Fit Center 4566 is at 2.774156 -0.749537 2.730634 ESP Fit Center 4567 is at 2.565778 0.432232 2.622358 ESP Fit Center 4568 is at 2.155354 0.322259 2.622358 ESP Fit Center 4569 is at 1.854902 0.021808 2.622358 ESP Fit Center 4570 is at 1.744929 -0.388616 2.622358 ESP Fit Center 4571 is at 1.854902 -0.799040 2.622358 ESP Fit Center 4572 is at 2.774156 0.793153 2.445557 ESP Fit Center 4573 is at 2.357400 0.793153 2.445557 ESP Fit Center 4574 is at 1.365778 -0.388616 2.445557 ESP Fit Center 4575 is at 1.438147 -0.799040 2.445557 ESP Fit Center 4576 is at 1.037456 -0.598679 2.205602 ESP Fit Center 4577 is at 1.646524 -1.159961 -1.711365 ESP Fit Center 4578 is at 3.165778 -1.427847 -1.711365 ESP Fit Center 4579 is at 3.485031 -1.159961 -1.711365 ESP Fit Center 4580 is at 2.976202 0.322259 -1.888167 ESP Fit Center 4581 is at 1.854902 -0.799040 -1.888167 ESP Fit Center 4582 is at 2.155354 -1.099492 -1.888167 ESP Fit Center 4583 is at 2.565778 -1.209465 -1.888167 ESP Fit Center 4584 is at 2.976202 -1.099492 -1.888167 ESP Fit Center 4585 is at 3.276653 -0.799040 -1.888167 ESP Fit Center 4586 is at 2.982533 -0.388616 -1.996443 ESP Fit Center 4587 is at 2.774156 -0.027695 -1.996443 ESP Fit Center 4588 is at 2.149022 -0.388616 -1.996443 ESP Fit Center 4589 is at 2.357400 -0.749537 -1.996443 ESP Fit Center 4590 is at 2.774156 -0.749537 -1.996443 ESP Fit Center 4591 is at 2.565778 -0.388616 -2.032904 ESP Fit Center 4592 is at 3.186666 2.719369 2.724056 ESP Fit Center 4593 is at 3.612168 2.719369 2.690569 ESP Fit Center 4594 is at 3.399417 3.087865 2.690569 ESP Fit Center 4595 is at 2.973915 3.087865 2.690569 ESP Fit Center 4596 is at 2.761164 2.719369 2.690569 ESP Fit Center 4597 is at 2.973915 2.350874 2.690569 ESP Fit Center 4598 is at 3.399417 2.350874 2.690569 ESP Fit Center 4599 is at 4.027192 2.719369 2.590930 ESP Fit Center 4600 is at 3.914583 3.139633 2.590930 ESP Fit Center 4601 is at 3.606929 3.447287 2.590930 ESP Fit Center 4602 is at 3.186666 3.559896 2.590930 ESP Fit Center 4603 is at 2.766403 3.447287 2.590930 ESP Fit Center 4604 is at 2.458749 3.139633 2.590930 ESP Fit Center 4605 is at 2.346140 2.719369 2.590930 ESP Fit Center 4606 is at 2.458749 2.299106 2.590930 ESP Fit Center 4607 is at 2.766403 1.991452 2.590930 ESP Fit Center 4608 is at 3.186666 1.878843 2.590930 ESP Fit Center 4609 is at 3.606929 1.991452 2.590930 ESP Fit Center 4610 is at 3.914583 2.299106 2.590930 ESP Fit Center 4611 is at 4.421520 2.719369 2.427594 ESP Fit Center 4612 is at 4.347049 3.141714 2.427594 ESP Fit Center 4613 is at 4.132619 3.513118 2.427594 ESP Fit Center 4614 is at 3.804093 3.788785 2.427594 ESP Fit Center 4615 is at 3.401096 3.935463 2.427594 ESP Fit Center 4616 is at 2.972236 3.935463 2.427594 ESP Fit Center 4617 is at 2.569239 3.788785 2.427594 ESP Fit Center 4618 is at 2.240713 3.513118 2.427594 ESP Fit Center 4619 is at 2.026283 3.141714 2.427594 ESP Fit Center 4620 is at 1.951812 2.719369 2.427594 ESP Fit Center 4621 is at 2.026283 2.297024 2.427594 ESP Fit Center 4622 is at 2.240713 1.925620 2.427594 ESP Fit Center 4623 is at 2.569239 1.649954 2.427594 ESP Fit Center 4624 is at 2.972236 1.503275 2.427594 ESP Fit Center 4625 is at 3.401096 1.503275 2.427594 ESP Fit Center 4626 is at 3.804093 1.649954 2.427594 ESP Fit Center 4627 is at 4.132619 1.925620 2.427594 ESP Fit Center 4628 is at 4.347049 2.297024 2.427594 ESP Fit Center 4629 is at 4.785442 2.719369 2.204583 ESP Fit Center 4630 is at 4.730965 3.133163 2.204583 ESP Fit Center 4631 is at 4.571247 3.518757 2.204583 ESP Fit Center 4632 is at 4.317171 3.849875 2.204583 ESP Fit Center 4633 is at 3.986054 4.103950 2.204583 ESP Fit Center 4634 is at 3.600460 4.263668 2.204583 ESP Fit Center 4635 is at 3.186666 4.318145 2.204583 ESP Fit Center 4636 is at 2.772872 4.263668 2.204583 ESP Fit Center 4637 is at 2.387278 4.103950 2.204583 ESP Fit Center 4638 is at 2.056161 3.849875 2.204583 ESP Fit Center 4639 is at 1.802085 3.518757 2.204583 ESP Fit Center 4640 is at 1.642367 3.133163 2.204583 ESP Fit Center 4641 is at 2.772872 1.175071 2.204583 ESP Fit Center 4642 is at 4.571247 1.919982 2.204583 ESP Fit Center 4643 is at 4.730965 2.305576 2.204583 ESP Fit Center 4644 is at 5.109996 2.719369 1.927387 ESP Fit Center 4645 is at 5.061775 3.147351 1.927387 ESP Fit Center 4646 is at 4.919527 3.553871 1.927387 ESP Fit Center 4647 is at 4.690386 3.918546 1.927387 ESP Fit Center 4648 is at 4.385843 4.223090 1.927387 ESP Fit Center 4649 is at 4.021168 4.452230 1.927387 ESP Fit Center 4650 is at 3.614647 4.594478 1.927387 ESP Fit Center 4651 is at 3.186666 4.642700 1.927387 ESP Fit Center 4652 is at 2.758685 4.594478 1.927387 ESP Fit Center 4653 is at 2.352164 4.452230 1.927387 ESP Fit Center 4654 is at 1.987489 4.223090 1.927387 ESP Fit Center 4655 is at 1.682946 3.918546 1.927387 ESP Fit Center 4656 is at 1.453805 3.553871 1.927387 ESP Fit Center 4657 is at 4.919527 1.884868 1.927387 ESP Fit Center 4658 is at 5.061775 2.291388 1.927387 ESP Fit Center 4659 is at 5.387192 2.719369 1.602832 ESP Fit Center 4660 is at 5.347426 3.135822 1.602832 ESP Fit Center 4661 is at 5.229564 3.537222 1.602832 ESP Fit Center 4662 is at 5.037866 3.909064 1.602832 ESP Fit Center 4663 is at 4.779262 4.237906 1.602832 ESP Fit Center 4664 is at 4.463096 4.511865 1.602832 ESP Fit Center 4665 is at 4.100798 4.721039 1.602832 ESP Fit Center 4666 is at 3.705460 4.857866 1.602832 ESP Fit Center 4667 is at 3.291371 4.917403 1.602832 ESP Fit Center 4668 is at 2.873498 4.897497 1.602832 ESP Fit Center 4669 is at 2.466944 4.798869 1.602832 ESP Fit Center 4670 is at 2.086403 4.625081 1.602832 ESP Fit Center 4671 is at 1.745628 4.382416 1.602832 ESP Fit Center 4672 is at 1.456936 4.079645 1.602832 ESP Fit Center 4673 is at 5.573385 3.140212 1.238911 ESP Fit Center 4674 is at 5.464047 3.548268 1.238911 ESP Fit Center 4675 is at 5.285511 3.931138 1.238911 ESP Fit Center 4676 is at 5.043204 4.277189 1.238911 ESP Fit Center 4677 is at 4.744486 4.575907 1.238911 ESP Fit Center 4678 is at 4.398435 4.818215 1.238911 ESP Fit Center 4679 is at 4.015565 4.996750 1.238911 ESP Fit Center 4680 is at 3.607509 5.106088 1.238911 ESP Fit Center 4681 is at 3.186666 5.142907 1.238911 ESP Fit Center 4682 is at 2.765823 5.106088 1.238911 ESP Fit Center 4683 is at 2.357767 4.996750 1.238911 ESP Fit Center 4684 is at 1.974897 4.818215 1.238911 ESP Fit Center 4685 is at 1.628846 4.575907 1.238911 ESP Fit Center 4686 is at 5.738258 3.145155 0.844583 ESP Fit Center 4687 is at 5.633376 3.559326 0.844583 ESP Fit Center 4688 is at 5.461754 3.950585 0.844583 ESP Fit Center 4689 is at 5.228073 4.308260 0.844583 ESP Fit Center 4690 is at 4.938708 4.622594 0.844583 ESP Fit Center 4691 is at 4.601552 4.885013 0.844583 ESP Fit Center 4692 is at 4.225801 5.088359 0.844583 ESP Fit Center 4693 is at 3.821706 5.227086 0.844583 ESP Fit Center 4694 is at 3.400288 5.297408 0.844583 ESP Fit Center 4695 is at 2.973044 5.297408 0.844583 ESP Fit Center 4696 is at 2.551626 5.227086 0.844583 ESP Fit Center 4697 is at 2.147531 5.088359 0.844583 ESP Fit Center 4698 is at 1.771780 4.885013 0.844583 ESP Fit Center 4699 is at 5.840103 3.139633 0.429558 ESP Fit Center 4700 is at 5.741691 3.549547 0.429558 ESP Fit Center 4701 is at 5.580366 3.939020 0.429558 ESP Fit Center 4702 is at 5.360100 4.298462 0.429558 ESP Fit Center 4703 is at 5.086317 4.619020 0.429558 ESP Fit Center 4704 is at 4.765758 4.892804 0.429558 ESP Fit Center 4705 is at 4.406317 5.113069 0.429558 ESP Fit Center 4706 is at 4.016844 5.274394 0.429558 ESP Fit Center 4707 is at 3.606929 5.372806 0.429558 ESP Fit Center 4708 is at 3.186666 5.405882 0.429558 ESP Fit Center 4709 is at 2.766403 5.372806 0.429558 ESP Fit Center 4710 is at 2.356488 5.274394 0.429558 ESP Fit Center 4711 is at 1.967015 5.113069 0.429558 ESP Fit Center 4712 is at 5.874789 3.134575 0.004056 ESP Fit Center 4713 is at 5.779904 3.540049 0.004056 ESP Fit Center 4714 is at 5.624236 3.926287 0.004056 ESP Fit Center 4715 is at 5.411434 4.284236 0.004056 ESP Fit Center 4716 is at 5.146485 4.605506 0.004056 ESP Fit Center 4717 is at 4.835599 4.882566 0.004056 ESP Fit Center 4718 is at 4.486064 5.108923 0.004056 ESP Fit Center 4719 is at 4.106072 5.279270 0.004056 ESP Fit Center 4720 is at 3.704530 5.389616 0.004056 ESP Fit Center 4721 is at 3.290849 5.437373 0.004056 ESP Fit Center 4722 is at 2.874727 5.421423 0.004056 ESP Fit Center 4723 is at 2.465916 5.342139 0.004056 ESP Fit Center 4724 is at 2.073999 5.201379 0.004056 ESP Fit Center 4725 is at 5.840103 3.139633 -0.421445 ESP Fit Center 4726 is at 5.741691 3.549547 -0.421445 ESP Fit Center 4727 is at 5.580366 3.939020 -0.421445 ESP Fit Center 4728 is at 5.360100 4.298462 -0.421445 ESP Fit Center 4729 is at 5.086317 4.619020 -0.421445 ESP Fit Center 4730 is at 4.765758 4.892804 -0.421445 ESP Fit Center 4731 is at 4.406317 5.113069 -0.421445 ESP Fit Center 4732 is at 4.016844 5.274394 -0.421445 ESP Fit Center 4733 is at 3.606929 5.372806 -0.421445 ESP Fit Center 4734 is at 3.186666 5.405882 -0.421445 ESP Fit Center 4735 is at 2.766403 5.372806 -0.421445 ESP Fit Center 4736 is at 2.356488 5.274394 -0.421445 ESP Fit Center 4737 is at 5.738258 3.145155 -0.836470 ESP Fit Center 4738 is at 5.633376 3.559326 -0.836470 ESP Fit Center 4739 is at 5.461754 3.950585 -0.836470 ESP Fit Center 4740 is at 5.228073 4.308260 -0.836470 ESP Fit Center 4741 is at 4.938708 4.622594 -0.836470 ESP Fit Center 4742 is at 4.601552 4.885013 -0.836470 ESP Fit Center 4743 is at 4.225801 5.088359 -0.836470 ESP Fit Center 4744 is at 3.821706 5.227086 -0.836470 ESP Fit Center 4745 is at 3.400288 5.297408 -0.836470 ESP Fit Center 4746 is at 2.973044 5.297408 -0.836470 ESP Fit Center 4747 is at 2.551626 5.227086 -0.836470 ESP Fit Center 4748 is at 2.147531 5.088359 -0.836470 ESP Fit Center 4749 is at 5.573385 3.140212 -1.230798 ESP Fit Center 4750 is at 5.464047 3.548268 -1.230798 ESP Fit Center 4751 is at 5.285511 3.931138 -1.230798 ESP Fit Center 4752 is at 5.043204 4.277189 -1.230798 ESP Fit Center 4753 is at 4.744486 4.575907 -1.230798 ESP Fit Center 4754 is at 4.398435 4.818215 -1.230798 ESP Fit Center 4755 is at 4.015565 4.996750 -1.230798 ESP Fit Center 4756 is at 3.607509 5.106088 -1.230798 ESP Fit Center 4757 is at 3.186666 5.142907 -1.230798 ESP Fit Center 4758 is at 2.765823 5.106088 -1.230798 ESP Fit Center 4759 is at 2.357767 4.996750 -1.230798 ESP Fit Center 4760 is at 5.347426 3.135822 -1.594719 ESP Fit Center 4761 is at 5.229564 3.537222 -1.594719 ESP Fit Center 4762 is at 5.037866 3.909064 -1.594719 ESP Fit Center 4763 is at 4.779262 4.237906 -1.594719 ESP Fit Center 4764 is at 4.463096 4.511865 -1.594719 ESP Fit Center 4765 is at 4.100798 4.721039 -1.594719 ESP Fit Center 4766 is at 3.705460 4.857866 -1.594719 ESP Fit Center 4767 is at 3.291371 4.917403 -1.594719 ESP Fit Center 4768 is at 2.873498 4.897497 -1.594719 ESP Fit Center 4769 is at 2.466944 4.798869 -1.594719 ESP Fit Center 4770 is at 2.086403 4.625081 -1.594719 ESP Fit Center 4771 is at 5.061775 3.147351 -1.919274 ESP Fit Center 4772 is at 4.919527 3.553871 -1.919274 ESP Fit Center 4773 is at 4.690386 3.918546 -1.919274 ESP Fit Center 4774 is at 4.385843 4.223090 -1.919274 ESP Fit Center 4775 is at 4.021168 4.452230 -1.919274 ESP Fit Center 4776 is at 3.614647 4.594478 -1.919274 ESP Fit Center 4777 is at 3.186666 4.642700 -1.919274 ESP Fit Center 4778 is at 2.758685 4.594478 -1.919274 ESP Fit Center 4779 is at 2.352164 4.452230 -1.919274 ESP Fit Center 4780 is at 1.987489 4.223090 -1.919274 ESP Fit Center 4781 is at 2.758685 0.844261 -1.919274 ESP Fit Center 4782 is at 4.785442 2.719369 -2.196470 ESP Fit Center 4783 is at 4.730965 3.133163 -2.196470 ESP Fit Center 4784 is at 4.571247 3.518757 -2.196470 ESP Fit Center 4785 is at 4.317171 3.849875 -2.196470 ESP Fit Center 4786 is at 3.986054 4.103950 -2.196470 ESP Fit Center 4787 is at 3.600460 4.263668 -2.196470 ESP Fit Center 4788 is at 3.186666 4.318145 -2.196470 ESP Fit Center 4789 is at 2.772872 4.263668 -2.196470 ESP Fit Center 4790 is at 2.387278 4.103950 -2.196470 ESP Fit Center 4791 is at 2.056161 3.849875 -2.196470 ESP Fit Center 4792 is at 1.802085 3.518757 -2.196470 ESP Fit Center 4793 is at 2.772872 1.175071 -2.196470 ESP Fit Center 4794 is at 3.186666 1.120594 -2.196470 ESP Fit Center 4795 is at 4.421520 2.719369 -2.419481 ESP Fit Center 4796 is at 4.347049 3.141714 -2.419481 ESP Fit Center 4797 is at 4.132619 3.513118 -2.419481 ESP Fit Center 4798 is at 3.804093 3.788785 -2.419481 ESP Fit Center 4799 is at 3.401096 3.935463 -2.419481 ESP Fit Center 4800 is at 2.972236 3.935463 -2.419481 ESP Fit Center 4801 is at 2.569239 3.788785 -2.419481 ESP Fit Center 4802 is at 2.240713 3.513118 -2.419481 ESP Fit Center 4803 is at 2.026283 3.141714 -2.419481 ESP Fit Center 4804 is at 1.951812 2.719369 -2.419481 ESP Fit Center 4805 is at 2.026283 2.297024 -2.419481 ESP Fit Center 4806 is at 2.240713 1.925620 -2.419481 ESP Fit Center 4807 is at 2.569239 1.649954 -2.419481 ESP Fit Center 4808 is at 2.972236 1.503275 -2.419481 ESP Fit Center 4809 is at 3.401096 1.503275 -2.419481 ESP Fit Center 4810 is at 3.804093 1.649954 -2.419481 ESP Fit Center 4811 is at 4.132619 1.925620 -2.419481 ESP Fit Center 4812 is at 4.347049 2.297024 -2.419481 ESP Fit Center 4813 is at 4.027192 2.719369 -2.582817 ESP Fit Center 4814 is at 3.914583 3.139633 -2.582817 ESP Fit Center 4815 is at 3.606929 3.447287 -2.582817 ESP Fit Center 4816 is at 3.186666 3.559896 -2.582817 ESP Fit Center 4817 is at 2.766403 3.447287 -2.582817 ESP Fit Center 4818 is at 2.458749 3.139633 -2.582817 ESP Fit Center 4819 is at 2.346140 2.719369 -2.582817 ESP Fit Center 4820 is at 2.458749 2.299106 -2.582817 ESP Fit Center 4821 is at 2.766403 1.991452 -2.582817 ESP Fit Center 4822 is at 3.186666 1.878843 -2.582817 ESP Fit Center 4823 is at 3.606929 1.991452 -2.582817 ESP Fit Center 4824 is at 3.914583 2.299106 -2.582817 ESP Fit Center 4825 is at 3.612168 2.719369 -2.682456 ESP Fit Center 4826 is at 3.399417 3.087865 -2.682456 ESP Fit Center 4827 is at 2.973915 3.087865 -2.682456 ESP Fit Center 4828 is at 2.761164 2.719369 -2.682456 ESP Fit Center 4829 is at 2.973915 2.350874 -2.682456 ESP Fit Center 4830 is at 3.399417 2.350874 -2.682456 ESP Fit Center 4831 is at 3.186666 2.719369 -2.715944 ESP Fit Center 4832 is at 1.053670 4.559270 1.323045 ESP Fit Center 4833 is at 0.637141 4.670878 1.323045 ESP Fit Center 4834 is at 1.554174 4.607303 1.094302 ESP Fit Center 4835 is at 1.235692 4.874541 1.094302 ESP Fit Center 4836 is at 0.845016 5.016735 1.094302 ESP Fit Center 4837 is at 0.429267 5.016735 1.094302 ESP Fit Center 4838 is at 0.038591 4.874541 1.094302 ESP Fit Center 4839 is at 1.620164 4.972289 0.790286 ESP Fit Center 4840 is at 1.260728 5.203285 0.790286 ESP Fit Center 4841 is at 0.850773 5.323659 0.790286 ESP Fit Center 4842 is at 0.423510 5.323659 0.790286 ESP Fit Center 4843 is at 0.013555 5.203285 0.790286 ESP Fit Center 4844 is at -0.345881 4.972289 0.790286 ESP Fit Center 4845 is at -0.625678 4.649386 0.790286 ESP Fit Center 4846 is at 1.619814 5.261468 0.426242 ESP Fit Center 4847 is at 1.250558 5.455269 0.426242 ESP Fit Center 4848 is at 0.845653 5.555069 0.426242 ESP Fit Center 4849 is at 0.428630 5.555069 0.426242 ESP Fit Center 4850 is at 0.023725 5.455269 0.426242 ESP Fit Center 4851 is at -0.345531 5.261468 0.426242 ESP Fit Center 4852 is at -0.657678 4.984931 0.426242 ESP Fit Center 4853 is at 1.804228 5.301302 0.020425 ESP Fit Center 4854 is at 1.449312 5.524310 0.020425 ESP Fit Center 4855 is at 1.053670 5.662751 0.020425 ESP Fit Center 4856 is at 0.637141 5.709683 0.020425 ESP Fit Center 4857 is at 0.220613 5.662751 0.020425 ESP Fit Center 4858 is at -0.175029 5.524310 0.020425 ESP Fit Center 4859 is at -0.529945 5.301302 0.020425 ESP Fit Center 4860 is at 1.880123 5.301172 -0.406815 ESP Fit Center 4861 is at 1.536486 5.534164 -0.406815 ESP Fit Center 4862 is at 1.150796 5.687837 -0.406815 ESP Fit Center 4863 is at 0.741088 5.755005 -0.406815 ESP Fit Center 4864 is at 0.326520 5.732528 -0.406815 ESP Fit Center 4865 is at -0.073524 5.621457 -0.406815 ESP Fit Center 4866 is at -0.440338 5.426984 -0.406815 ESP Fit Center 4867 is at -0.756770 5.158204 -0.406815 ESP Fit Center 4868 is at 1.804228 5.301302 -0.834055 ESP Fit Center 4869 is at 1.449312 5.524310 -0.834055 ESP Fit Center 4870 is at 1.053670 5.662751 -0.834055 ESP Fit Center 4871 is at 0.637141 5.709683 -0.834055 ESP Fit Center 4872 is at 0.220613 5.662751 -0.834055 ESP Fit Center 4873 is at -0.175029 5.524310 -0.834055 ESP Fit Center 4874 is at -0.529945 5.301302 -0.834055 ESP Fit Center 4875 is at 1.931960 4.984931 -1.239872 ESP Fit Center 4876 is at 1.619814 5.261468 -1.239872 ESP Fit Center 4877 is at 1.250558 5.455269 -1.239872 ESP Fit Center 4878 is at 0.845653 5.555069 -1.239872 ESP Fit Center 4879 is at 0.428630 5.555069 -1.239872 ESP Fit Center 4880 is at 0.023725 5.455269 -1.239872 ESP Fit Center 4881 is at -0.345531 5.261468 -1.239872 ESP Fit Center 4882 is at -0.657678 4.984931 -1.239872 ESP Fit Center 4883 is at 1.899961 4.649386 -1.603915 ESP Fit Center 4884 is at 1.620164 4.972289 -1.603915 ESP Fit Center 4885 is at 1.260728 5.203285 -1.603915 ESP Fit Center 4886 is at 0.850773 5.323659 -1.603915 ESP Fit Center 4887 is at 0.423510 5.323659 -1.603915 ESP Fit Center 4888 is at 0.013555 5.203285 -1.603915 ESP Fit Center 4889 is at -0.345881 4.972289 -1.603915 ESP Fit Center 4890 is at 1.762048 4.247254 -1.907931 ESP Fit Center 4891 is at 1.554174 4.607303 -1.907931 ESP Fit Center 4892 is at 1.235692 4.874541 -1.907931 ESP Fit Center 4893 is at 0.845016 5.016735 -1.907931 ESP Fit Center 4894 is at 0.429267 5.016735 -1.907931 ESP Fit Center 4895 is at 0.038591 4.874541 -1.907931 ESP Fit Center 4896 is at -0.279891 4.607303 -1.907931 ESP Fit Center 4897 is at 1.358590 4.254350 -2.136675 ESP Fit Center 4898 is at 1.053670 4.559270 -2.136675 ESP Fit Center 4899 is at 0.637141 4.670878 -2.136675 ESP Fit Center 4900 is at 0.220613 4.559270 -2.136675 ESP Fit Center 4901 is at -0.084307 4.254350 -2.136675 ESP Fit Center 4902 is at 0.850762 4.207822 -2.278676 ESP Fit Center 4903 is at 0.423521 4.207822 -2.278676 ESP Fit Center 4904 is at -1.325186 3.872774 1.431698 ESP Fit Center 4905 is at -1.738484 3.983517 1.431698 ESP Fit Center 4906 is at -2.151782 3.872774 1.431698 ESP Fit Center 4907 is at -1.138468 4.196179 1.232092 ESP Fit Center 4908 is at -1.530101 4.338721 1.232092 ESP Fit Center 4909 is at -1.946867 4.338721 1.232092 ESP Fit Center 4910 is at -2.338500 4.196179 1.232092 ESP Fit Center 4911 is at -1.035803 4.513033 0.963469 ESP Fit Center 4912 is at -1.427735 4.652326 0.963469 ESP Fit Center 4913 is at -1.842714 4.680711 0.963469 ESP Fit Center 4914 is at -2.249962 4.596084 0.963469 ESP Fit Center 4915 is at -2.619277 4.404720 0.963469 ESP Fit Center 4916 is at -1.027135 4.806014 0.636150 ESP Fit Center 4917 is at -1.426616 4.925610 0.636150 ESP Fit Center 4918 is at -1.842910 4.949857 0.636150 ESP Fit Center 4919 is at -2.253575 4.877446 0.636150 ESP Fit Center 4920 is at -2.636471 4.712280 0.636150 ESP Fit Center 4921 is at -2.970956 4.463265 0.636150 ESP Fit Center 4922 is at -1.121816 5.054830 0.262714 ESP Fit Center 4923 is at -1.529889 5.141569 0.262714 ESP Fit Center 4924 is at -1.947079 5.141569 0.262714 ESP Fit Center 4925 is at -2.355152 5.054830 0.262714 ESP Fit Center 4926 is at -2.736274 4.885144 0.262714 ESP Fit Center 4927 is at -3.073787 4.639926 0.262714 ESP Fit Center 4928 is at -3.352942 4.329893 0.262714 ESP Fit Center 4929 is at -0.927770 5.114156 -0.142487 ESP Fit Center 4930 is at -1.325186 5.234711 -0.142487 ESP Fit Center 4931 is at -1.738484 5.275417 -0.142487 ESP Fit Center 4932 is at -2.151782 5.234711 -0.142487 ESP Fit Center 4933 is at -2.549197 5.114156 -0.142487 ESP Fit Center 4934 is at -2.915457 4.918386 -0.142487 ESP Fit Center 4935 is at -3.236487 4.654924 -0.142487 ESP Fit Center 4936 is at -3.499949 4.333894 -0.142487 ESP Fit Center 4937 is at -0.841187 5.121726 -0.563882 ESP Fit Center 4938 is at -1.229245 5.256034 -0.563882 ESP Fit Center 4939 is at -1.635707 5.314474 -0.563882 ESP Fit Center 4940 is at -2.045884 5.294935 -0.563882 ESP Fit Center 4941 is at -2.444951 5.198123 -0.563882 ESP Fit Center 4942 is at -2.818484 5.027536 -0.563882 ESP Fit Center 4943 is at -3.152983 4.789340 -0.563882 ESP Fit Center 4944 is at -3.436359 4.492144 -0.563882 ESP Fit Center 4945 is at -3.658368 4.146690 -0.563882 ESP Fit Center 4946 is at -0.927770 5.114156 -0.985277 ESP Fit Center 4947 is at -1.325186 5.234711 -0.985277 ESP Fit Center 4948 is at -1.738484 5.275417 -0.985277 ESP Fit Center 4949 is at -2.151782 5.234711 -0.985277 ESP Fit Center 4950 is at -2.549197 5.114156 -0.985277 ESP Fit Center 4951 is at -2.915457 4.918386 -0.985277 ESP Fit Center 4952 is at -3.236487 4.654924 -0.985277 ESP Fit Center 4953 is at -3.499949 4.333894 -0.985277 ESP Fit Center 4954 is at -3.695719 3.967634 -0.985277 ESP Fit Center 4955 is at -3.816274 3.570219 -0.985277 ESP Fit Center 4956 is at -0.740694 4.885144 -1.390478 ESP Fit Center 4957 is at -1.121816 5.054830 -1.390478 ESP Fit Center 4958 is at -1.529889 5.141569 -1.390478 ESP Fit Center 4959 is at -1.947079 5.141569 -1.390478 ESP Fit Center 4960 is at -2.355152 5.054830 -1.390478 ESP Fit Center 4961 is at -2.736274 4.885144 -1.390478 ESP Fit Center 4962 is at -3.073787 4.639926 -1.390478 ESP Fit Center 4963 is at -3.352942 4.329893 -1.390478 ESP Fit Center 4964 is at -3.561537 3.968596 -1.390478 ESP Fit Center 4965 is at -3.690455 3.571825 -1.390478 ESP Fit Center 4966 is at -3.734064 3.156921 -1.390478 ESP Fit Center 4967 is at -3.690455 2.742017 -1.390478 ESP Fit Center 4968 is at -0.666002 4.597514 -1.763914 ESP Fit Center 4969 is at -1.027135 4.806014 -1.763914 ESP Fit Center 4970 is at -1.426616 4.925610 -1.763914 ESP Fit Center 4971 is at -1.842910 4.949857 -1.763914 ESP Fit Center 4972 is at -2.253575 4.877446 -1.763914 ESP Fit Center 4973 is at -2.636471 4.712280 -1.763914 ESP Fit Center 4974 is at -2.970956 4.463265 -1.763914 ESP Fit Center 4975 is at -3.238999 4.143825 -1.763914 ESP Fit Center 4976 is at -3.426148 3.771180 -1.763914 ESP Fit Center 4977 is at -3.522314 3.365421 -1.763914 ESP Fit Center 4978 is at -3.522314 2.948421 -1.763914 ESP Fit Center 4979 is at -3.426148 2.542662 -1.763914 ESP Fit Center 4980 is at -3.238999 2.170017 -1.763914 ESP Fit Center 4981 is at -0.695986 4.273164 -2.091233 ESP Fit Center 4982 is at -1.035803 4.513033 -2.091233 ESP Fit Center 4983 is at -1.427735 4.652326 -2.091233 ESP Fit Center 4984 is at -1.842714 4.680711 -2.091233 ESP Fit Center 4985 is at -2.249962 4.596084 -2.091233 ESP Fit Center 4986 is at -2.619277 4.404720 -2.091233 ESP Fit Center 4987 is at -2.923267 4.120814 -2.091233 ESP Fit Center 4988 is at -3.139387 3.765419 -2.091233 ESP Fit Center 4989 is at -3.251609 3.364895 -2.091233 ESP Fit Center 4990 is at -3.251609 2.948947 -2.091233 ESP Fit Center 4991 is at -3.139387 2.548423 -2.091233 ESP Fit Center 4992 is at -2.923267 2.193028 -2.091233 ESP Fit Center 4993 is at -2.619277 1.909121 -2.091233 ESP Fit Center 4994 is at -2.249962 1.717758 -2.091233 ESP Fit Center 4995 is at -0.610823 3.567356 -2.359856 ESP Fit Center 4996 is at -0.819206 3.928286 -2.359856 ESP Fit Center 4997 is at -1.138468 4.196179 -2.359856 ESP Fit Center 4998 is at -1.530101 4.338721 -2.359856 ESP Fit Center 4999 is at -1.946867 4.338721 -2.359856 ESP Fit Center 5000 is at -2.338500 4.196179 -2.359856 ESP Fit Center 5001 is at -2.657761 3.928286 -2.359856 ESP Fit Center 5002 is at -2.866145 3.567356 -2.359856 ESP Fit Center 5003 is at -2.938516 3.156921 -2.359856 ESP Fit Center 5004 is at -2.866145 2.746486 -2.359856 ESP Fit Center 5005 is at -2.657761 2.385555 -2.359856 ESP Fit Center 5006 is at -2.338500 2.117663 -2.359856 ESP Fit Center 5007 is at -1.946867 1.975120 -2.359856 ESP Fit Center 5008 is at -0.911888 3.156921 -2.559462 ESP Fit Center 5009 is at -1.022631 3.570219 -2.559462 ESP Fit Center 5010 is at -1.325186 3.872774 -2.559462 ESP Fit Center 5011 is at -1.738484 3.983517 -2.559462 ESP Fit Center 5012 is at -2.151782 3.872774 -2.559462 ESP Fit Center 5013 is at -2.454337 3.570219 -2.559462 ESP Fit Center 5014 is at -2.565080 3.156921 -2.559462 ESP Fit Center 5015 is at -2.454337 2.743623 -2.559462 ESP Fit Center 5016 is at -2.151782 2.441068 -2.559462 ESP Fit Center 5017 is at -1.738484 2.330325 -2.559462 ESP Fit Center 5018 is at -1.317089 3.156921 -2.682378 ESP Fit Center 5019 is at -1.527786 3.521860 -2.682378 ESP Fit Center 5020 is at -1.949181 3.521860 -2.682378 ESP Fit Center 5021 is at -2.159879 3.156921 -2.682378 ESP Fit Center 5022 is at -1.949181 2.791982 -2.682378 ESP Fit Center 5023 is at -1.527786 2.791982 -2.682378 ESP Fit Center 5024 is at -1.738484 3.156921 -2.723882 ESP Fit Center 5025 is at 4.142501 0.271789 2.866878 ESP Fit Center 5026 is at 3.725745 0.271789 2.866878 ESP Fit Center 5027 is at 3.517367 -0.089132 2.866878 ESP Fit Center 5028 is at 4.344547 0.621743 2.758602 ESP Fit Center 5029 is at 3.934123 0.731716 2.758602 ESP Fit Center 5030 is at 3.523699 0.621743 2.758602 ESP Fit Center 5031 is at 3.223247 0.321292 2.758602 ESP Fit Center 5032 is at 3.113275 -0.089132 2.758602 ESP Fit Center 5033 is at 4.534123 0.950098 2.581801 ESP Fit Center 5034 is at 4.142501 1.092637 2.581801 ESP Fit Center 5035 is at 3.725745 1.092637 2.581801 ESP Fit Center 5036 is at 3.334123 0.950098 2.581801 ESP Fit Center 5037 is at 3.014870 0.682213 2.581801 ESP Fit Center 5038 is at 4.987091 1.038321 2.341847 ESP Fit Center 5039 is at 4.643861 1.280600 2.341847 ESP Fit Center 5040 is at 4.247993 1.421291 2.341847 ESP Fit Center 5041 is at 3.828846 1.449962 2.341847 ESP Fit Center 5042 is at 3.044484 1.171199 2.341847 ESP Fit Center 5043 is at 2.237170 -1.576653 2.690447 ESP Fit Center 5044 is at 2.648769 -1.576653 2.652307 ESP Fit Center 5045 is at 2.442969 -1.220198 2.652307 ESP Fit Center 5046 is at 2.031370 -1.220198 2.652307 ESP Fit Center 5047 is at 1.825571 -1.576653 2.652307 ESP Fit Center 5048 is at 2.031370 -1.933108 2.652307 ESP Fit Center 5049 is at 2.442969 -1.933108 2.652307 ESP Fit Center 5050 is at 1.536398 -1.172062 2.539185 ESP Fit Center 5051 is at 1.427989 -1.576653 2.539185 ESP Fit Center 5052 is at 1.536398 -1.981244 2.539185 ESP Fit Center 5053 is at 1.832579 -2.277425 2.539185 ESP Fit Center 5054 is at 2.237170 -2.385834 2.539185 ESP Fit Center 5055 is at 2.641761 -2.277425 2.539185 ESP Fit Center 5056 is at 1.234587 -0.955880 2.354934 ESP Fit Center 5057 is at 1.078040 -1.359974 2.354934 ESP Fit Center 5058 is at 1.078040 -1.793332 2.354934 ESP Fit Center 5059 is at 1.234587 -2.197426 2.354934 ESP Fit Center 5060 is at 1.526538 -2.517681 2.354934 ESP Fit Center 5061 is at 1.914464 -2.710846 2.354934 ESP Fit Center 5062 is at 2.345973 -2.750831 2.354934 ESP Fit Center 5063 is at 2.762788 -2.632237 2.354934 ESP Fit Center 5064 is at 0.789220 -1.151497 2.105827 ESP Fit Center 5065 is at 0.728092 -1.576653 2.105827 ESP Fit Center 5066 is at 0.789220 -2.001810 2.105827 ESP Fit Center 5067 is at 0.967652 -2.392522 2.105827 ESP Fit Center 5068 is at 1.248934 -2.717138 2.105827 ESP Fit Center 5069 is at 1.610276 -2.949359 2.105827 ESP Fit Center 5070 is at 2.022406 -3.070371 2.105827 ESP Fit Center 5071 is at 2.451934 -3.070371 2.105827 ESP Fit Center 5072 is at 2.864064 -2.949359 2.105827 ESP Fit Center 5073 is at 0.557414 -2.188034 1.800349 ESP Fit Center 5074 is at 0.743686 -2.558933 1.800349 ESP Fit Center 5075 is at 1.010473 -2.876876 1.800349 ESP Fit Center 5076 is at 1.343391 -3.124724 1.800349 ESP Fit Center 5077 is at 1.724492 -3.289115 1.800349 ESP Fit Center 5078 is at 2.133233 -3.361187 1.800349 ESP Fit Center 5079 is at 2.547576 -3.337055 1.800349 ESP Fit Center 5080 is at 2.945186 -3.218018 1.800349 ESP Fit Center 5081 is at 0.405360 -2.392227 1.448901 ESP Fit Center 5082 is at 0.614957 -2.755260 1.448901 ESP Fit Center 5083 is at 0.895452 -3.066782 1.448901 ESP Fit Center 5084 is at 1.234587 -3.313178 1.448901 ESP Fit Center 5085 is at 1.617540 -3.483679 1.448901 ESP Fit Center 5086 is at 2.027573 -3.570834 1.448901 ESP Fit Center 5087 is at 2.446767 -3.570834 1.448901 ESP Fit Center 5088 is at 2.856800 -3.483679 1.448901 ESP Fit Center 5089 is at 0.445777 -2.773623 1.063452 ESP Fit Center 5090 is at 0.713716 -3.100107 1.063452 ESP Fit Center 5091 is at 1.040200 -3.368046 1.063452 ESP Fit Center 5092 is at 1.412682 -3.567142 1.063452 ESP Fit Center 5093 is at 1.816850 -3.689745 1.063452 ESP Fit Center 5094 is at 2.237170 -3.731143 1.063452 ESP Fit Center 5095 is at 2.657490 -3.689745 1.063452 ESP Fit Center 5096 is at 0.483922 -2.955422 0.657128 ESP Fit Center 5097 is at 0.776539 -3.262311 0.657128 ESP Fit Center 5098 is at 1.121948 -3.508275 0.657128 ESP Fit Center 5099 is at 1.507663 -3.684425 0.657128 ESP Fit Center 5100 is at 1.919745 -3.784395 0.657128 ESP Fit Center 5101 is at 2.343299 -3.804571 0.657128 ESP Fit Center 5102 is at 2.763017 -3.744225 0.657128 ESP Fit Center 5103 is at 0.483922 -2.955422 0.243766 ESP Fit Center 5104 is at 0.776539 -3.262311 0.243766 ESP Fit Center 5105 is at 1.121948 -3.508275 0.243766 ESP Fit Center 5106 is at 1.507663 -3.684425 0.243766 ESP Fit Center 5107 is at 1.919745 -3.784395 0.243766 ESP Fit Center 5108 is at 2.343299 -3.804571 0.243766 ESP Fit Center 5109 is at 0.713716 -3.100107 -0.162558 ESP Fit Center 5110 is at 1.040200 -3.368046 -0.162558 ESP Fit Center 5111 is at 1.412682 -3.567142 -0.162558 ESP Fit Center 5112 is at 1.816850 -3.689745 -0.162558 ESP Fit Center 5113 is at 2.237170 -3.731143 -0.162558 ESP Fit Center 5114 is at 2.657490 -3.689745 -0.162558 ESP Fit Center 5115 is at 0.614957 -2.755260 -0.548007 ESP Fit Center 5116 is at 0.895452 -3.066782 -0.548007 ESP Fit Center 5117 is at 1.234587 -3.313178 -0.548007 ESP Fit Center 5118 is at 1.617540 -3.483679 -0.548007 ESP Fit Center 5119 is at 2.027573 -3.570834 -0.548007 ESP Fit Center 5120 is at 2.446767 -3.570834 -0.548007 ESP Fit Center 5121 is at 0.743686 -2.558933 -0.899454 ESP Fit Center 5122 is at 1.010473 -2.876876 -0.899454 ESP Fit Center 5123 is at 1.343391 -3.124724 -0.899454 ESP Fit Center 5124 is at 1.724492 -3.289115 -0.899454 ESP Fit Center 5125 is at 2.133233 -3.361187 -0.899454 ESP Fit Center 5126 is at 2.547576 -3.337055 -0.899454 ESP Fit Center 5127 is at 0.789220 -2.001810 -1.204933 ESP Fit Center 5128 is at 0.967652 -2.392522 -1.204933 ESP Fit Center 5129 is at 1.248934 -2.717138 -1.204933 ESP Fit Center 5130 is at 1.610276 -2.949359 -1.204933 ESP Fit Center 5131 is at 2.022406 -3.070371 -1.204933 ESP Fit Center 5132 is at 2.451934 -3.070371 -1.204933 ESP Fit Center 5133 is at 1.078040 -1.793332 -1.454039 ESP Fit Center 5134 is at 1.234587 -2.197426 -1.454039 ESP Fit Center 5135 is at 1.526538 -2.517681 -1.454039 ESP Fit Center 5136 is at 1.914464 -2.710846 -1.454039 ESP Fit Center 5137 is at 2.345973 -2.750831 -1.454039 ESP Fit Center 5138 is at 2.762788 -2.632237 -1.454039 ESP Fit Center 5139 is at 1.427989 -1.576653 -1.638291 ESP Fit Center 5140 is at 1.536398 -1.981244 -1.638291 ESP Fit Center 5141 is at 1.832579 -2.277425 -1.638291 ESP Fit Center 5142 is at 2.237170 -2.385834 -1.638291 ESP Fit Center 5143 is at 2.641761 -2.277425 -1.638291 ESP Fit Center 5144 is at 2.937941 -1.981244 -1.638291 ESP Fit Center 5145 is at 2.648769 -1.576653 -1.751412 ESP Fit Center 5146 is at 1.825571 -1.576653 -1.751412 ESP Fit Center 5147 is at 2.031370 -1.933108 -1.751412 ESP Fit Center 5148 is at 2.442969 -1.933108 -1.751412 ESP Fit Center 5149 is at 2.237170 -1.576653 -1.789553 ESP Fit Center 5150 is at 4.675337 1.537025 2.192540 ESP Fit Center 5151 is at 5.143499 0.539170 2.819401 ESP Fit Center 5152 is at 4.732281 0.516874 2.819401 ESP Fit Center 5153 is at 4.335470 0.406700 2.819401 ESP Fit Center 5154 is at 6.927029 -2.885873 2.166856 ESP Fit Center 5155 is at 7.157339 -2.545118 2.166856 ESP Fit Center 5156 is at 3.197356 -3.205557 1.789810 ESP Fit Center 5157 is at 3.508361 -3.471180 1.789810 ESP Fit Center 5158 is at 3.857090 -3.684881 1.789810 ESP Fit Center 5159 is at 4.234956 -3.841398 1.789810 ESP Fit Center 5160 is at 4.632654 -3.936877 1.789810 ESP Fit Center 5161 is at 5.040392 -3.968967 1.789810 ESP Fit Center 5162 is at 5.448130 -3.936877 1.789810 ESP Fit Center 5163 is at 5.845828 -3.841398 1.789810 ESP Fit Center 5164 is at 6.223694 -3.684881 1.789810 ESP Fit Center 5165 is at 6.572423 -3.471180 1.789810 ESP Fit Center 5166 is at 6.883428 -3.205557 1.789810 ESP Fit Center 5167 is at 7.149052 -2.894551 1.789810 ESP Fit Center 5168 is at 5.560121 -4.042386 1.389914 ESP Fit Center 5169 is at 5.963110 -3.931643 1.389914 ESP Fit Center 5170 is at 6.344471 -3.760682 1.389914 ESP Fit Center 5171 is at 6.695265 -3.533510 1.389914 ESP Fit Center 5172 is at 7.007271 -3.255451 1.389914 ESP Fit Center 5173 is at 6.436477 -3.780611 0.976100 ESP Fit Center 5174 is at 6.781282 -3.545527 0.976100 ESP Fit Center 5175 is at 7.087198 -3.261679 0.976100 ESP Fit Center 5176 is at 6.436477 -3.780611 0.557611 ESP Fit Center 5177 is at 6.781282 -3.545527 0.557611 ESP Fit Center 5178 is at 6.695265 -3.533510 0.143797 ESP Fit Center 5179 is at 3.825518 -1.362521 -1.755857 ESP Fit Center 5180 is at 7.281837 -1.949946 2.425338 ESP Fit Center 5181 is at 7.391575 -2.280448 2.185383 ESP Fit Center 5182 is at 7.734805 -2.038169 2.185383 ESP Fit Center 5183 is at 7.999942 -1.712273 2.185383 ESP Fit Center 5184 is at 7.410032 -2.598862 1.889567 ESP Fit Center 5185 is at 7.779717 -2.385425 1.889567 ESP Fit Center 5186 is at 8.090215 -2.092485 1.889567 ESP Fit Center 5187 is at 8.324787 -1.735836 1.889567 ESP Fit Center 5188 is at 7.403697 -2.859797 1.546877 ESP Fit Center 5189 is at 7.781268 -2.674590 1.546877 ESP Fit Center 5190 is at 8.113828 -2.417169 1.546877 ESP Fit Center 5191 is at 8.387762 -2.098075 1.546877 ESP Fit Center 5192 is at 8.591855 -1.730369 1.546877 ESP Fit Center 5193 is at 7.213535 -3.102406 1.167725 ESP Fit Center 5194 is at 7.618707 -2.962175 1.167725 ESP Fit Center 5195 is at 7.990017 -2.747798 1.167725 ESP Fit Center 5196 is at 8.314047 -2.467025 1.167725 ESP Fit Center 5197 is at 8.579084 -2.130003 1.167725 ESP Fit Center 5198 is at 8.775550 -1.748912 1.167725 ESP Fit Center 5199 is at 8.896344 -1.337527 1.167725 ESP Fit Center 5200 is at 7.412211 -3.158575 0.763632 ESP Fit Center 5201 is at 7.801844 -2.992037 0.763632 ESP Fit Center 5202 is at 8.155479 -2.758605 0.763632 ESP Fit Center 5203 is at 8.461750 -2.465779 0.763632 ESP Fit Center 5204 is at 8.710814 -2.122973 0.763632 ESP Fit Center 5205 is at 8.894664 -1.741204 0.763632 ESP Fit Center 5206 is at 7.098593 -3.274255 0.346877 ESP Fit Center 5207 is at 7.502685 -3.165978 0.346877 ESP Fit Center 5208 is at 7.881837 -2.989177 0.346877 ESP Fit Center 5209 is at 8.224527 -2.749223 0.346877 ESP Fit Center 5210 is at 8.520344 -2.453406 0.346877 ESP Fit Center 5211 is at 6.999103 -3.252864 -0.069879 ESP Fit Center 5212 is at 7.412211 -3.158575 -0.069879 ESP Fit Center 5213 is at 7.801844 -2.992037 -0.069879 ESP Fit Center 5214 is at 8.155479 -2.758605 -0.069879 ESP Fit Center 5215 is at 7.213535 -3.102406 -0.473972 ESP Fit Center 5216 is at 7.618707 -2.962175 -0.473972 ESP Fit Center 5217 is at 3.640980 -3.718736 1.613631 ESP Fit Center 5218 is at 4.002322 -3.950956 1.613631 ESP Fit Center 5219 is at 4.414452 -4.071968 1.613631 ESP Fit Center 5220 is at 4.843980 -4.071968 1.613631 ESP Fit Center 5221 is at 3.135733 -3.560530 1.308153 ESP Fit Center 5222 is at 3.402519 -3.878473 1.308153 ESP Fit Center 5223 is at 3.735437 -4.126322 1.308153 ESP Fit Center 5224 is at 4.116539 -4.290713 1.308153 ESP Fit Center 5225 is at 4.525279 -4.362785 1.308153 ESP Fit Center 5226 is at 4.939623 -4.338652 1.308153 ESP Fit Center 5227 is at 5.337232 -4.219615 1.308153 ESP Fit Center 5228 is at 3.007003 -3.756857 0.956705 ESP Fit Center 5229 is at 3.287498 -4.068379 0.956705 ESP Fit Center 5230 is at 3.626633 -4.314775 0.956705 ESP Fit Center 5231 is at 4.009586 -4.485276 0.956705 ESP Fit Center 5232 is at 4.419619 -4.572432 0.956705 ESP Fit Center 5233 is at 4.838813 -4.572432 0.956705 ESP Fit Center 5234 is at 5.248847 -4.485276 0.956705 ESP Fit Center 5235 is at 5.631799 -4.314775 0.956705 ESP Fit Center 5236 is at 5.970934 -4.068379 0.956705 ESP Fit Center 5237 is at 2.837824 -3.775221 0.571256 ESP Fit Center 5238 is at 3.105762 -4.101704 0.571256 ESP Fit Center 5239 is at 3.432246 -4.369643 0.571256 ESP Fit Center 5240 is at 3.804729 -4.568739 0.571256 ESP Fit Center 5241 is at 4.208896 -4.691342 0.571256 ESP Fit Center 5242 is at 4.629216 -4.732740 0.571256 ESP Fit Center 5243 is at 5.049536 -4.691342 0.571256 ESP Fit Center 5244 is at 5.453704 -4.568739 0.571256 ESP Fit Center 5245 is at 5.826186 -4.369643 0.571256 ESP Fit Center 5246 is at 6.152670 -4.101704 0.571256 ESP Fit Center 5247 is at 2.875968 -3.957020 0.164932 ESP Fit Center 5248 is at 3.168586 -4.263908 0.164932 ESP Fit Center 5249 is at 3.513994 -4.509872 0.164932 ESP Fit Center 5250 is at 3.899709 -4.686022 0.164932 ESP Fit Center 5251 is at 4.311791 -4.785992 0.164932 ESP Fit Center 5252 is at 4.735345 -4.806169 0.164932 ESP Fit Center 5253 is at 5.155063 -4.745822 0.164932 ESP Fit Center 5254 is at 5.555776 -4.607134 0.164932 ESP Fit Center 5255 is at 5.923001 -4.395117 0.164932 ESP Fit Center 5256 is at 6.243465 -4.117433 0.164932 ESP Fit Center 5257 is at 6.505586 -3.784120 0.164932 ESP Fit Center 5258 is at 2.875968 -3.957020 -0.248430 ESP Fit Center 5259 is at 3.168586 -4.263908 -0.248430 ESP Fit Center 5260 is at 3.513994 -4.509872 -0.248430 ESP Fit Center 5261 is at 3.899709 -4.686022 -0.248430 ESP Fit Center 5262 is at 4.311791 -4.785992 -0.248430 ESP Fit Center 5263 is at 4.735345 -4.806169 -0.248430 ESP Fit Center 5264 is at 5.155063 -4.745822 -0.248430 ESP Fit Center 5265 is at 5.555776 -4.607134 -0.248430 ESP Fit Center 5266 is at 5.923001 -4.395117 -0.248430 ESP Fit Center 5267 is at 6.243465 -4.117433 -0.248430 ESP Fit Center 5268 is at 6.505586 -3.784120 -0.248430 ESP Fit Center 5269 is at 6.699889 -3.407223 -0.248430 ESP Fit Center 5270 is at 2.837824 -3.775221 -0.654754 ESP Fit Center 5271 is at 3.105762 -4.101704 -0.654754 ESP Fit Center 5272 is at 3.432246 -4.369643 -0.654754 ESP Fit Center 5273 is at 3.804729 -4.568739 -0.654754 ESP Fit Center 5274 is at 4.208896 -4.691342 -0.654754 ESP Fit Center 5275 is at 4.629216 -4.732740 -0.654754 ESP Fit Center 5276 is at 5.049536 -4.691342 -0.654754 ESP Fit Center 5277 is at 5.453704 -4.568739 -0.654754 ESP Fit Center 5278 is at 5.826186 -4.369643 -0.654754 ESP Fit Center 5279 is at 6.152670 -4.101704 -0.654754 ESP Fit Center 5280 is at 6.420609 -3.775221 -0.654754 ESP Fit Center 5281 is at 6.619705 -3.402738 -0.654754 ESP Fit Center 5282 is at 2.797406 -3.393825 -1.040203 ESP Fit Center 5283 is at 3.007003 -3.756857 -1.040203 ESP Fit Center 5284 is at 3.287498 -4.068379 -1.040203 ESP Fit Center 5285 is at 3.626633 -4.314775 -1.040203 ESP Fit Center 5286 is at 4.009586 -4.485276 -1.040203 ESP Fit Center 5287 is at 4.419619 -4.572432 -1.040203 ESP Fit Center 5288 is at 4.838813 -4.572432 -1.040203 ESP Fit Center 5289 is at 5.248847 -4.485276 -1.040203 ESP Fit Center 5290 is at 5.631799 -4.314775 -1.040203 ESP Fit Center 5291 is at 5.970934 -4.068379 -1.040203 ESP Fit Center 5292 is at 6.251429 -3.756857 -1.040203 ESP Fit Center 5293 is at 2.853744 -2.785773 -1.391651 ESP Fit Center 5294 is at 2.949461 -3.189631 -1.391651 ESP Fit Center 5295 is at 3.135733 -3.560530 -1.391651 ESP Fit Center 5296 is at 3.402519 -3.878473 -1.391651 ESP Fit Center 5297 is at 3.735437 -4.126322 -1.391651 ESP Fit Center 5298 is at 4.116539 -4.290713 -1.391651 ESP Fit Center 5299 is at 4.525279 -4.362785 -1.391651 ESP Fit Center 5300 is at 4.939623 -4.338652 -1.391651 ESP Fit Center 5301 is at 5.337232 -4.219615 -1.391651 ESP Fit Center 5302 is at 5.696672 -4.012093 -1.391651 ESP Fit Center 5303 is at 5.998566 -3.727271 -1.391651 ESP Fit Center 5304 is at 3.640980 -1.437765 -1.697129 ESP Fit Center 5305 is at 3.359699 -1.762381 -1.697129 ESP Fit Center 5306 is at 3.181266 -2.153094 -1.697129 ESP Fit Center 5307 is at 3.120138 -2.578250 -1.697129 ESP Fit Center 5308 is at 3.181266 -3.003407 -1.697129 ESP Fit Center 5309 is at 3.359699 -3.394120 -1.697129 ESP Fit Center 5310 is at 3.640980 -3.718736 -1.697129 ESP Fit Center 5311 is at 4.002322 -3.950956 -1.697129 ESP Fit Center 5312 is at 4.414452 -4.071968 -1.697129 ESP Fit Center 5313 is at 4.843980 -4.071968 -1.697129 ESP Fit Center 5314 is at 5.256110 -3.950956 -1.697129 ESP Fit Center 5315 is at 5.617452 -3.718736 -1.697129 ESP Fit Center 5316 is at 3.918585 -1.637222 -1.946235 ESP Fit Center 5317 is at 3.626633 -1.957477 -1.946235 ESP Fit Center 5318 is at 3.470086 -2.361571 -1.946235 ESP Fit Center 5319 is at 3.470086 -2.794929 -1.946235 ESP Fit Center 5320 is at 3.626633 -3.199023 -1.946235 ESP Fit Center 5321 is at 3.918585 -3.519279 -1.946235 ESP Fit Center 5322 is at 4.306511 -3.712443 -1.946235 ESP Fit Center 5323 is at 4.738020 -3.752428 -1.946235 ESP Fit Center 5324 is at 5.154835 -3.633834 -1.946235 ESP Fit Center 5325 is at 5.500662 -3.372678 -1.946235 ESP Fit Center 5326 is at 4.629216 -1.769069 -2.130487 ESP Fit Center 5327 is at 4.224626 -1.877479 -2.130487 ESP Fit Center 5328 is at 3.928445 -2.173660 -2.130487 ESP Fit Center 5329 is at 3.820035 -2.578250 -2.130487 ESP Fit Center 5330 is at 3.928445 -2.982841 -2.130487 ESP Fit Center 5331 is at 4.224626 -3.279022 -2.130487 ESP Fit Center 5332 is at 4.629216 -3.387432 -2.130487 ESP Fit Center 5333 is at 5.033807 -3.279022 -2.130487 ESP Fit Center 5334 is at 4.423417 -2.221795 -2.243609 ESP Fit Center 5335 is at 4.217617 -2.578250 -2.243609 ESP Fit Center 5336 is at 4.423417 -2.934705 -2.243609 ESP Fit Center 5337 is at 4.835016 -2.934705 -2.243609 ESP Fit Center 5338 is at 4.629216 -2.578250 -2.281749 ESP Fit Center 5339 is at 5.002267 -1.716995 4.481257 ESP Fit Center 5340 is at 5.413866 -1.716995 4.443117 ESP Fit Center 5341 is at 5.208066 -1.360540 4.443117 ESP Fit Center 5342 is at 4.796467 -1.360540 4.443117 ESP Fit Center 5343 is at 4.590668 -1.716995 4.443117 ESP Fit Center 5344 is at 4.796467 -2.073450 4.443117 ESP Fit Center 5345 is at 5.208066 -2.073450 4.443117 ESP Fit Center 5346 is at 5.811448 -1.716995 4.329995 ESP Fit Center 5347 is at 5.703038 -1.312405 4.329995 ESP Fit Center 5348 is at 5.406857 -1.016224 4.329995 ESP Fit Center 5349 is at 5.002267 -0.907814 4.329995 ESP Fit Center 5350 is at 4.597676 -1.016224 4.329995 ESP Fit Center 5351 is at 4.301495 -1.312405 4.329995 ESP Fit Center 5352 is at 4.193085 -1.716995 4.329995 ESP Fit Center 5353 is at 4.301495 -2.121586 4.329995 ESP Fit Center 5354 is at 4.597676 -2.417767 4.329995 ESP Fit Center 5355 is at 5.002267 -2.526177 4.329995 ESP Fit Center 5356 is at 5.406857 -2.417767 4.329995 ESP Fit Center 5357 is at 5.703038 -2.121586 4.329995 ESP Fit Center 5358 is at 6.181475 -1.716995 4.145744 ESP Fit Center 5359 is at 6.101845 -1.291016 4.145744 ESP Fit Center 5360 is at 5.873712 -0.922568 4.145744 ESP Fit Center 5361 is at 5.527885 -0.661412 4.145744 ESP Fit Center 5362 is at 5.111070 -0.542818 4.145744 ESP Fit Center 5363 is at 4.679561 -0.582803 4.145744 ESP Fit Center 5364 is at 4.291635 -0.775967 4.145744 ESP Fit Center 5365 is at 3.999684 -1.096222 4.145744 ESP Fit Center 5366 is at 3.843137 -1.500316 4.145744 ESP Fit Center 5367 is at 3.843137 -1.933674 4.145744 ESP Fit Center 5368 is at 3.999684 -2.337768 4.145744 ESP Fit Center 5369 is at 4.291635 -2.658024 4.145744 ESP Fit Center 5370 is at 4.679561 -2.851188 4.145744 ESP Fit Center 5371 is at 5.111070 -2.891173 4.145744 ESP Fit Center 5372 is at 5.527885 -2.772579 4.145744 ESP Fit Center 5373 is at 5.873712 -2.511423 4.145744 ESP Fit Center 5374 is at 6.101845 -2.142974 4.145744 ESP Fit Center 5375 is at 6.511345 -1.716995 3.896637 ESP Fit Center 5376 is at 6.450217 -1.291839 3.896637 ESP Fit Center 5377 is at 6.271784 -0.901126 3.896637 ESP Fit Center 5378 is at 5.990503 -0.576510 3.896637 ESP Fit Center 5379 is at 5.629160 -0.344289 3.896637 ESP Fit Center 5380 is at 5.217031 -0.223277 3.896637 ESP Fit Center 5381 is at 4.787502 -0.223277 3.896637 ESP Fit Center 5382 is at 4.375373 -0.344289 3.896637 ESP Fit Center 5383 is at 4.014031 -0.576510 3.896637 ESP Fit Center 5384 is at 3.732749 -0.901126 3.896637 ESP Fit Center 5385 is at 3.554317 -1.291839 3.896637 ESP Fit Center 5386 is at 3.493188 -1.716995 3.896637 ESP Fit Center 5387 is at 3.554317 -2.142152 3.896637 ESP Fit Center 5388 is at 3.732749 -2.532865 3.896637 ESP Fit Center 5389 is at 4.014031 -2.857481 3.896637 ESP Fit Center 5390 is at 4.375373 -3.089701 3.896637 ESP Fit Center 5391 is at 4.787502 -3.210713 3.896637 ESP Fit Center 5392 is at 5.217031 -3.210713 3.896637 ESP Fit Center 5393 is at 5.629160 -3.089701 3.896637 ESP Fit Center 5394 is at 5.990503 -2.857481 3.896637 ESP Fit Center 5395 is at 6.271784 -2.532865 3.896637 ESP Fit Center 5396 is at 6.450217 -2.142152 3.896637 ESP Fit Center 5397 is at 6.789825 -1.716995 3.591159 ESP Fit Center 5398 is at 6.741641 -1.304756 3.591159 ESP Fit Center 5399 is at 5.312673 0.043406 3.591159 ESP Fit Center 5400 is at 4.898329 0.067539 3.591159 ESP Fit Center 5401 is at 4.489589 -0.004533 3.591159 ESP Fit Center 5402 is at 4.108487 -0.168924 3.591159 ESP Fit Center 5403 is at 3.775569 -0.416772 3.591159 ESP Fit Center 5404 is at 3.508783 -0.734716 3.591159 ESP Fit Center 5405 is at 3.322511 -1.105614 3.591159 ESP Fit Center 5406 is at 3.226795 -1.509472 3.591159 ESP Fit Center 5407 is at 3.226795 -1.924518 3.591159 ESP Fit Center 5408 is at 3.322511 -2.328376 3.591159 ESP Fit Center 5409 is at 3.508783 -2.699275 3.591159 ESP Fit Center 5410 is at 3.775569 -3.017218 3.591159 ESP Fit Center 5411 is at 4.108487 -3.265066 3.591159 ESP Fit Center 5412 is at 4.489589 -3.429458 3.591159 ESP Fit Center 5413 is at 4.898329 -3.501530 3.591159 ESP Fit Center 5414 is at 5.312673 -3.477397 3.591159 ESP Fit Center 5415 is at 5.710282 -3.358360 3.591159 ESP Fit Center 5416 is at 6.069723 -3.150837 3.591159 ESP Fit Center 5417 is at 6.371616 -2.866016 3.591159 ESP Fit Center 5418 is at 6.599687 -2.519250 3.591159 ESP Fit Center 5419 is at 6.741641 -2.129235 3.591159 ESP Fit Center 5420 is at 7.007432 -1.716995 3.239711 ESP Fit Center 5421 is at 5.211863 0.277186 3.239711 ESP Fit Center 5422 is at 4.792670 0.277186 3.239711 ESP Fit Center 5423 is at 4.382636 0.190031 3.239711 ESP Fit Center 5424 is at 3.999684 0.019529 3.239711 ESP Fit Center 5425 is at 3.660549 -0.226867 3.239711 ESP Fit Center 5426 is at 3.380053 -0.538388 3.239711 ESP Fit Center 5427 is at 3.170457 -0.901421 3.239711 ESP Fit Center 5428 is at 3.040918 -1.300098 3.239711 ESP Fit Center 5429 is at 2.997101 -1.716995 3.239711 ESP Fit Center 5430 is at 3.040918 -2.133893 3.239711 ESP Fit Center 5431 is at 3.170457 -2.532570 3.239711 ESP Fit Center 5432 is at 3.380053 -2.895602 3.239711 ESP Fit Center 5433 is at 3.660549 -3.207124 3.239711 ESP Fit Center 5434 is at 3.999684 -3.453520 3.239711 ESP Fit Center 5435 is at 4.382636 -3.624021 3.239711 ESP Fit Center 5436 is at 4.792670 -3.711177 3.239711 ESP Fit Center 5437 is at 5.211863 -3.711177 3.239711 ESP Fit Center 5438 is at 5.621897 -3.624021 3.239711 ESP Fit Center 5439 is at 6.004849 -3.453520 3.239711 ESP Fit Center 5440 is at 6.343984 -3.207124 3.239711 ESP Fit Center 5441 is at 6.624480 -2.895602 3.239711 ESP Fit Center 5442 is at 6.834077 -2.532570 3.239711 ESP Fit Center 5443 is at 6.963615 -2.133893 3.239711 ESP Fit Center 5444 is at 3.210874 -0.520025 2.854262 ESP Fit Center 5445 is at 3.011778 -0.892508 2.854262 ESP Fit Center 5446 is at 2.889175 -1.296675 2.854262 ESP Fit Center 5447 is at 2.847777 -1.716995 2.854262 ESP Fit Center 5448 is at 2.889175 -2.137315 2.854262 ESP Fit Center 5449 is at 3.011778 -2.541483 2.854262 ESP Fit Center 5450 is at 3.210874 -2.913965 2.854262 ESP Fit Center 5451 is at 3.478812 -3.240449 2.854262 ESP Fit Center 5452 is at 3.805296 -3.508388 2.854262 ESP Fit Center 5453 is at 4.177779 -3.707484 2.854262 ESP Fit Center 5454 is at 4.581947 -3.830087 2.854262 ESP Fit Center 5455 is at 5.002267 -3.871485 2.854262 ESP Fit Center 5456 is at 5.422587 -3.830087 2.854262 ESP Fit Center 5457 is at 5.826754 -3.707484 2.854262 ESP Fit Center 5458 is at 6.199237 -3.508388 2.854262 ESP Fit Center 5459 is at 6.525721 -3.240449 2.854262 ESP Fit Center 5460 is at 6.793659 -2.913965 2.854262 ESP Fit Center 5461 is at 6.992755 -2.541483 2.854262 ESP Fit Center 5462 is at 7.115358 -2.137315 2.854262 ESP Fit Center 5463 is at 3.019768 -2.739044 2.447938 ESP Fit Center 5464 is at 3.249019 -3.095765 2.447938 ESP Fit Center 5465 is at 3.541636 -3.402653 2.447938 ESP Fit Center 5466 is at 3.887044 -3.648617 2.447938 ESP Fit Center 5467 is at 4.272760 -3.824767 2.447938 ESP Fit Center 5468 is at 4.684841 -3.924737 2.447938 ESP Fit Center 5469 is at 5.108395 -3.944913 2.447938 ESP Fit Center 5470 is at 5.528114 -3.884567 2.447938 ESP Fit Center 5471 is at 5.928827 -3.745879 2.447938 ESP Fit Center 5472 is at 6.296051 -3.533862 2.447938 ESP Fit Center 5473 is at 6.616515 -3.256178 2.447938 ESP Fit Center 5474 is at 6.878636 -2.922865 2.447938 ESP Fit Center 5475 is at 7.072940 -2.545968 2.447938 ESP Fit Center 5476 is at 7.192404 -2.139110 2.447938 ESP Fit Center 5477 is at 3.541636 -3.402653 2.034576 ESP Fit Center 5478 is at 3.887044 -3.648617 2.034576 ESP Fit Center 5479 is at 4.272760 -3.824767 2.034576 ESP Fit Center 5480 is at 4.684841 -3.924737 2.034576 ESP Fit Center 5481 is at 5.108395 -3.944913 2.034576 ESP Fit Center 5482 is at 5.528114 -3.884567 2.034576 ESP Fit Center 5483 is at 5.928827 -3.745879 2.034576 ESP Fit Center 5484 is at 6.296051 -3.533862 2.034576 ESP Fit Center 5485 is at 8.366432 1.088739 2.999008 ESP Fit Center 5486 is at 8.101295 1.414635 2.999008 ESP Fit Center 5487 is at 7.758065 1.656913 2.999008 ESP Fit Center 5488 is at 7.362197 1.797605 2.999008 ESP Fit Center 5489 is at 6.943050 1.826275 2.999008 ESP Fit Center 5490 is at 8.886834 0.287182 2.703191 ESP Fit Center 5491 is at 8.456705 1.468951 2.703191 ESP Fit Center 5492 is at 8.146207 1.761890 2.703191 ESP Fit Center 5493 is at 7.776523 1.975328 2.703191 ESP Fit Center 5494 is at 7.367581 2.097757 2.703191 ESP Fit Center 5495 is at 6.941428 2.122578 2.703191 ESP Fit Center 5496 is at 6.521038 2.048452 2.703191 ESP Fit Center 5497 is at 6.129074 1.879375 2.703191 ESP Fit Center 5498 is at 5.786667 1.624463 2.703191 ESP Fit Center 5499 is at 5.512277 1.297457 2.703191 ESP Fit Center 5500 is at 8.837277 -0.136807 2.703191 ESP Fit Center 5501 is at 8.147758 2.051056 2.360501 ESP Fit Center 5502 is at 7.770188 2.236263 2.360501 ESP Fit Center 5503 is at 7.363064 2.341674 2.360501 ESP Fit Center 5504 is at 6.943055 2.362975 2.360501 ESP Fit Center 5505 is at 8.147758 -1.476692 2.360501 ESP Fit Center 5506 is at 8.480318 -1.219272 2.360501 ESP Fit Center 5507 is at 8.754252 -0.900177 2.360501 ESP Fit Center 5508 is at 8.958345 -0.532472 2.360501 ESP Fit Center 5509 is at 7.985197 2.338640 1.981349 ESP Fit Center 5510 is at 7.580025 2.478872 1.981349 ESP Fit Center 5511 is at 7.155637 2.539889 1.981349 ESP Fit Center 5512 is at 8.356508 -1.549901 1.981349 ESP Fit Center 5513 is at 8.680537 -1.269128 1.981349 ESP Fit Center 5514 is at 8.945575 -0.932105 1.981349 ESP Fit Center 5515 is at 7.778701 2.535040 1.577257 ESP Fit Center 5516 is at 8.828241 -1.267882 1.577257 ESP Fit Center 5517 is at 7.869176 2.542444 1.160501 ESP Fit Center 5518 is at 7.778701 2.535040 0.743745 ESP Fit Center 5519 is at 7.770188 2.236263 -0.039499 ESP Fit Center 5520 is at 8.924039 0.575340 2.707144 ESP Fit Center 5521 is at 8.812431 0.991868 2.707144 ESP Fit Center 5522 is at 9.288083 0.575340 2.478400 ESP Fit Center 5523 is at 9.215889 0.984772 2.478400 ESP Fit Center 5524 is at 9.008015 1.344821 2.478400 ESP Fit Center 5525 is at 8.689533 1.612059 2.478400 ESP Fit Center 5526 is at 9.008015 -0.194141 2.478400 ESP Fit Center 5527 is at 9.215889 0.165908 2.478400 ESP Fit Center 5528 is at 9.592099 0.575340 2.174384 ESP Fit Center 5529 is at 9.531293 0.998253 2.174384 ESP Fit Center 5530 is at 9.353802 1.386905 2.174384 ESP Fit Center 5531 is at 9.074005 1.709808 2.174384 ESP Fit Center 5532 is at 8.714569 1.940804 2.174384 ESP Fit Center 5533 is at 9.074005 -0.559128 2.174384 ESP Fit Center 5534 is at 9.353802 -0.236225 2.174384 ESP Fit Center 5535 is at 9.531293 0.152427 2.174384 ESP Fit Center 5536 is at 9.820843 0.575340 1.810340 ESP Fit Center 5537 is at 9.770576 0.989323 1.810340 ESP Fit Center 5538 is at 9.622698 1.379246 1.810340 ESP Fit Center 5539 is at 9.385802 1.722450 1.810340 ESP Fit Center 5540 is at 9.073655 1.998987 1.810340 ESP Fit Center 5541 is at 8.704399 2.192787 1.810340 ESP Fit Center 5542 is at 8.299494 2.292588 1.810340 ESP Fit Center 5543 is at 9.073655 -0.848307 1.810340 ESP Fit Center 5544 is at 9.385802 -0.571770 1.810340 ESP Fit Center 5545 is at 9.622698 -0.228566 1.810340 ESP Fit Center 5546 is at 9.770576 0.161357 1.810340 ESP Fit Center 5547 is at 9.962844 0.575340 1.404524 ESP Fit Center 5548 is at 9.915913 0.991868 1.404524 ESP Fit Center 5549 is at 9.777472 1.387510 1.404524 ESP Fit Center 5550 is at 9.554463 1.742427 1.404524 ESP Fit Center 5551 is at 9.258069 2.038820 1.404524 ESP Fit Center 5552 is at 8.903153 2.261829 1.404524 ESP Fit Center 5553 is at 8.507511 2.400270 1.404524 ESP Fit Center 5554 is at 8.090983 2.447202 1.404524 ESP Fit Center 5555 is at 9.258069 -0.888140 1.404524 ESP Fit Center 5556 is at 9.554463 -0.591747 1.404524 ESP Fit Center 5557 is at 9.777472 -0.236830 1.404524 ESP Fit Center 5558 is at 9.915913 0.158812 1.404524 ESP Fit Center 5559 is at 10.010983 0.575340 0.977283 ESP Fit Center 5560 is at 9.966094 0.988083 0.977283 ESP Fit Center 5561 is at 9.833527 1.381527 0.977283 ESP Fit Center 5562 is at 9.619481 1.737274 0.977283 ESP Fit Center 5563 is at 9.333964 2.038691 0.977283 ESP Fit Center 5564 is at 8.990327 2.271683 0.977283 ESP Fit Center 5565 is at 8.604637 2.425356 0.977283 ESP Fit Center 5566 is at 8.194929 2.492524 0.977283 ESP Fit Center 5567 is at 8.990327 -1.121003 0.977283 ESP Fit Center 5568 is at 9.333964 -0.888011 0.977283 ESP Fit Center 5569 is at 9.619481 -0.586594 0.977283 ESP Fit Center 5570 is at 9.833527 -0.230847 0.977283 ESP Fit Center 5571 is at 9.966094 0.162597 0.977283 ESP Fit Center 5572 is at 9.962844 0.575340 0.550043 ESP Fit Center 5573 is at 9.915913 0.991868 0.550043 ESP Fit Center 5574 is at 9.777472 1.387510 0.550043 ESP Fit Center 5575 is at 9.554463 1.742427 0.550043 ESP Fit Center 5576 is at 9.258069 2.038820 0.550043 ESP Fit Center 5577 is at 8.903153 2.261829 0.550043 ESP Fit Center 5578 is at 8.507511 2.400270 0.550043 ESP Fit Center 5579 is at 8.090983 2.447202 0.550043 ESP Fit Center 5580 is at 9.554463 -0.591747 0.550043 ESP Fit Center 5581 is at 9.777472 -0.236830 0.550043 ESP Fit Center 5582 is at 9.915913 0.158812 0.550043 ESP Fit Center 5583 is at 9.073655 1.998987 0.144227 ESP Fit Center 5584 is at 8.704399 2.192787 0.144227 ESP Fit Center 5585 is at 8.299494 2.292588 0.144227 ESP Fit Center 5586 is at 6.927914 0.043126 4.145316 ESP Fit Center 5587 is at 7.355154 0.043126 4.097177 ESP Fit Center 5588 is at 7.141534 0.413127 4.097177 ESP Fit Center 5589 is at 6.714294 0.413127 4.097177 ESP Fit Center 5590 is at 6.500674 0.043126 4.097177 ESP Fit Center 5591 is at 6.714294 -0.326875 4.097177 ESP Fit Center 5592 is at 7.141534 -0.326875 4.097177 ESP Fit Center 5593 is at 7.760971 0.043126 3.955176 ESP Fit Center 5594 is at 7.649362 0.459654 3.955176 ESP Fit Center 5595 is at 7.344442 0.764574 3.955176 ESP Fit Center 5596 is at 6.927914 0.876182 3.955176 ESP Fit Center 5597 is at 6.511386 0.764574 3.955176 ESP Fit Center 5598 is at 6.206466 0.459654 3.955176 ESP Fit Center 5599 is at 6.094857 0.043126 3.955176 ESP Fit Center 5600 is at 6.206466 -0.373403 3.955176 ESP Fit Center 5601 is at 6.511386 -0.678323 3.955176 ESP Fit Center 5602 is at 6.927914 -0.789931 3.955176 ESP Fit Center 5603 is at 7.344442 -0.678323 3.955176 ESP Fit Center 5604 is at 7.649362 -0.373403 3.955176 ESP Fit Center 5605 is at 8.125014 0.043126 3.726432 ESP Fit Center 5606 is at 8.052820 0.452558 3.726432 ESP Fit Center 5607 is at 7.844946 0.812607 3.726432 ESP Fit Center 5608 is at 7.526464 1.079845 3.726432 ESP Fit Center 5609 is at 7.135788 1.222039 3.726432 ESP Fit Center 5610 is at 6.720040 1.222039 3.726432 ESP Fit Center 5611 is at 6.329364 1.079845 3.726432 ESP Fit Center 5612 is at 6.010882 0.812607 3.726432 ESP Fit Center 5613 is at 5.803008 0.452558 3.726432 ESP Fit Center 5614 is at 5.730814 0.043126 3.726432 ESP Fit Center 5615 is at 6.720040 -1.135788 3.726432 ESP Fit Center 5616 is at 7.135788 -1.135788 3.726432 ESP Fit Center 5617 is at 7.526464 -0.993594 3.726432 ESP Fit Center 5618 is at 7.844946 -0.726356 3.726432 ESP Fit Center 5619 is at 8.052820 -0.366307 3.726432 ESP Fit Center 5620 is at 8.429031 0.043126 3.422416 ESP Fit Center 5621 is at 8.368225 0.466039 3.422416 ESP Fit Center 5622 is at 8.190734 0.854690 3.422416 ESP Fit Center 5623 is at 7.910936 1.177594 3.422416 ESP Fit Center 5624 is at 7.551500 1.408589 3.422416 ESP Fit Center 5625 is at 7.141545 1.528963 3.422416 ESP Fit Center 5626 is at 6.714283 1.528963 3.422416 ESP Fit Center 5627 is at 6.304328 1.408589 3.422416 ESP Fit Center 5628 is at 5.944892 1.177594 3.422416 ESP Fit Center 5629 is at 5.665095 0.854690 3.422416 ESP Fit Center 5630 is at 5.487603 0.466039 3.422416 ESP Fit Center 5631 is at 7.141545 -1.442712 3.422416 ESP Fit Center 5632 is at 7.551500 -1.322338 3.422416 ESP Fit Center 5633 is at 7.910936 -1.091342 3.422416 ESP Fit Center 5634 is at 8.190734 -0.768439 3.422416 ESP Fit Center 5635 is at 8.368225 -0.379788 3.422416 ESP Fit Center 5636 is at 8.657774 0.043126 3.058373 ESP Fit Center 5637 is at 8.607508 0.457108 3.058373 ESP Fit Center 5638 is at 8.459629 0.847032 3.058373 ESP Fit Center 5639 is at 8.222733 1.190235 3.058373 ESP Fit Center 5640 is at 7.136426 1.760373 3.058373 ESP Fit Center 5641 is at 6.719402 1.760373 3.058373 ESP Fit Center 5642 is at 6.314497 1.660573 3.058373 ESP Fit Center 5643 is at 5.945241 1.466773 3.058373 ESP Fit Center 5644 is at 5.633095 1.190235 3.058373 ESP Fit Center 5645 is at 5.396199 0.847032 3.058373 ESP Fit Center 5646 is at 5.248320 0.457108 3.058373 ESP Fit Center 5647 is at 7.136426 -1.674122 3.058373 ESP Fit Center 5648 is at 7.541331 -1.574322 3.058373 ESP Fit Center 5649 is at 7.910587 -1.380521 3.058373 ESP Fit Center 5650 is at 8.222733 -1.103984 3.058373 ESP Fit Center 5651 is at 8.459629 -0.760780 3.058373 ESP Fit Center 5652 is at 8.607508 -0.370857 3.058373 ESP Fit Center 5653 is at 5.241425 0.855296 2.652556 ESP Fit Center 5654 is at 7.344442 -1.781804 2.652556 ESP Fit Center 5655 is at 7.740084 -1.643363 2.652556 ESP Fit Center 5656 is at 8.095001 -1.420355 2.652556 ESP Fit Center 5657 is at 8.391394 -1.123961 2.652556 ESP Fit Center 5658 is at 8.614403 -0.769045 2.652556 ESP Fit Center 5659 is at 5.970077 1.848527 2.639335 ESP Fit Center 5660 is at 6.594480 2.305992 2.410591 ESP Fit Center 5661 is at 6.178731 2.305992 2.410591 ESP Fit Center 5662 is at 5.788055 2.163798 2.410591 ESP Fit Center 5663 is at 5.469573 1.896560 2.410591 ESP Fit Center 5664 is at 5.261699 1.536511 2.410591 ESP Fit Center 5665 is at 7.010192 2.492542 2.106575 ESP Fit Center 5666 is at 6.600237 2.612916 2.106575 ESP Fit Center 5667 is at 6.172974 2.612916 2.106575 ESP Fit Center 5668 is at 5.763019 2.492542 2.106575 ESP Fit Center 5669 is at 5.403583 2.261547 2.106575 ESP Fit Center 5670 is at 5.123786 1.938643 2.106575 ESP Fit Center 5671 is at 4.946295 1.549992 2.106575 ESP Fit Center 5672 is at 7.000022 2.744526 1.742532 ESP Fit Center 5673 is at 6.595117 2.844326 1.742532 ESP Fit Center 5674 is at 6.178094 2.844326 1.742532 ESP Fit Center 5675 is at 5.773188 2.744526 1.742532 ESP Fit Center 5676 is at 5.403933 2.550726 1.742532 ESP Fit Center 5677 is at 7.198776 2.813568 1.336715 ESP Fit Center 5678 is at 6.803134 2.952009 1.336715 ESP Fit Center 5679 is at 6.386605 2.998940 1.336715 ESP Fit Center 5680 is at 5.970077 2.952009 1.336715 ESP Fit Center 5681 is at 5.574435 2.813568 1.336715 ESP Fit Center 5682 is at 7.285950 2.823422 0.909475 ESP Fit Center 5683 is at 6.900260 2.977095 0.909475 ESP Fit Center 5684 is at 6.490552 3.044263 0.909475 ESP Fit Center 5685 is at 6.075984 3.021786 0.909475 ESP Fit Center 5686 is at 7.553692 2.590559 0.482235 ESP Fit Center 5687 is at 7.198776 2.813568 0.482235 ESP Fit Center 5688 is at 6.803134 2.952009 0.482235 ESP Fit Center 5689 is at 6.386605 2.998940 0.482235 ESP Fit Center 5690 is at 5.970077 2.952009 0.482235 ESP Fit Center 5691 is at 7.369278 2.550726 0.076418 ESP Fit Center 5692 is at 7.000022 2.744526 0.076418 ESP Fit Center 5693 is at 6.595117 2.844326 0.076418 ESP Fit Center 5694 is at 6.178094 2.844326 0.076418 ESP Fit Center 5695 is at 10.359975 -0.046269 -0.330480 ESP Fit Center 5696 is at 10.538567 -0.037849 -0.709632 ESP Fit Center 5697 is at 10.649616 -0.042634 -1.113725 ESP Fit Center 5698 is at 10.724060 -0.464661 -1.530480 ESP Fit Center 5699 is at 10.687599 -0.047905 -1.530480 ESP Fit Center 5700 is at 10.579322 0.356188 -1.530480 ESP Fit Center 5701 is at 10.687599 -0.464661 -1.947236 ESP Fit Center 5702 is at 10.649616 -0.042634 -1.947236 ESP Fit Center 5703 is at 10.536887 0.365827 -1.947236 ESP Fit Center 5704 is at 10.353037 0.747597 -1.947236 ESP Fit Center 5705 is at 10.579322 -0.464661 -2.351329 ESP Fit Center 5706 is at 10.538567 -0.037849 -2.351329 ESP Fit Center 5707 is at 10.417773 0.373536 -2.351329 ESP Fit Center 5708 is at 10.221308 0.754626 -2.351329 ESP Fit Center 5709 is at 8.431370 -2.717368 -2.351329 ESP Fit Center 5710 is at 10.538567 -0.891472 -2.351329 ESP Fit Center 5711 is at 10.402521 -0.464661 -2.730480 ESP Fit Center 5712 is at 10.359975 -0.046269 -2.730480 ESP Fit Center 5713 is at 10.234078 0.354993 -2.730480 ESP Fit Center 5714 is at 10.029985 0.722698 -2.730480 ESP Fit Center 5715 is at 9.756051 1.041793 -2.730480 ESP Fit Center 5716 is at 9.423491 1.299213 -2.730480 ESP Fit Center 5717 is at 9.045921 1.484421 -2.730480 ESP Fit Center 5718 is at 8.638797 1.589832 -2.730480 ESP Fit Center 5719 is at 8.218788 1.611133 -2.730480 ESP Fit Center 5720 is at 8.218788 -2.540454 -2.730480 ESP Fit Center 5721 is at 8.638797 -2.519153 -2.730480 ESP Fit Center 5722 is at 9.045921 -2.413742 -2.730480 ESP Fit Center 5723 is at 10.029985 -1.652019 -2.730480 ESP Fit Center 5724 is at 10.234078 -1.284314 -2.730480 ESP Fit Center 5725 is at 10.359975 -0.883052 -2.730480 ESP Fit Center 5726 is at 7.796771 -2.225931 -3.073170 ESP Fit Center 5727 is at 8.217161 -2.300057 -3.073170 ESP Fit Center 5728 is at 8.643313 -2.275236 -3.073170 ESP Fit Center 5729 is at 5.059969 2.561350 -2.176936 ESP Fit Center 5730 is at 7.621109 1.944320 -2.581029 ESP Fit Center 5731 is at 5.251275 2.519235 -2.581029 ESP Fit Center 5732 is at 4.861268 2.341125 -2.581029 ESP Fit Center 5733 is at 4.512016 2.092424 -2.581029 ESP Fit Center 5734 is at 4.216143 1.782121 -2.581029 ESP Fit Center 5735 is at 4.861268 -1.565104 -2.581029 ESP Fit Center 5736 is at 7.694823 1.575369 -2.960180 ESP Fit Center 5737 is at 7.420890 1.894464 -2.960180 ESP Fit Center 5738 is at 7.088330 2.151884 -2.960180 ESP Fit Center 5739 is at 6.710759 2.337092 -2.960180 ESP Fit Center 5740 is at 6.303635 2.442503 -2.960180 ESP Fit Center 5741 is at 5.883626 2.463804 -2.960180 ESP Fit Center 5742 is at 5.467927 2.400121 -2.960180 ESP Fit Center 5743 is at 5.073557 2.254062 -2.960180 ESP Fit Center 5744 is at 4.716660 2.031607 -2.960180 ESP Fit Center 5745 is at 4.411850 1.741863 -2.960180 ESP Fit Center 5746 is at 4.171603 1.396692 -2.960180 ESP Fit Center 5747 is at 4.716660 -1.255586 -2.960180 ESP Fit Center 5748 is at 5.073557 -1.478041 -2.960180 ESP Fit Center 5749 is at 5.069645 1.980204 -3.302870 ESP Fit Center 5750 is at 4.727239 1.725292 -3.302870 ESP Fit Center 5751 is at 4.452849 1.398286 -3.302870 ESP Fit Center 5752 is at 4.261268 1.016817 -3.302870 ESP Fit Center 5753 is at 4.162823 0.601448 -3.302870 ESP Fit Center 5754 is at 4.261268 -0.240796 -3.302870 ESP Fit Center 5755 is at 4.452849 -0.622266 -3.302870 ESP Fit Center 5756 is at 4.727239 -0.949271 -3.302870 ESP Fit Center 5757 is at 5.069645 -1.204183 -3.302870 ESP Fit Center 5758 is at 5.461609 -1.373260 -3.302870 ESP Fit Center 5759 is at 6.760454 -3.417854 -0.807806 ESP Fit Center 5760 is at 7.165359 -3.318054 -0.807806 ESP Fit Center 5761 is at 7.534615 -3.124253 -0.807806 ESP Fit Center 5762 is at 6.551942 -3.572468 -1.213623 ESP Fit Center 5763 is at 6.968471 -3.525536 -1.213623 ESP Fit Center 5764 is at 7.364113 -3.387095 -1.213623 ESP Fit Center 5765 is at 7.719029 -3.164087 -1.213623 ESP Fit Center 5766 is at 6.241321 -3.595313 -1.640863 ESP Fit Center 5767 is at 6.655889 -3.617790 -1.640863 ESP Fit Center 5768 is at 7.065597 -3.550622 -1.640863 ESP Fit Center 5769 is at 7.451287 -3.396949 -1.640863 ESP Fit Center 5770 is at 7.794924 -3.163957 -1.640863 ESP Fit Center 5771 is at 5.384856 -3.164087 -2.068103 ESP Fit Center 5772 is at 5.739772 -3.387095 -2.068103 ESP Fit Center 5773 is at 6.135414 -3.525536 -2.068103 ESP Fit Center 5774 is at 6.551942 -3.572468 -2.068103 ESP Fit Center 5775 is at 6.968471 -3.525536 -2.068103 ESP Fit Center 5776 is at 7.364113 -3.387095 -2.068103 ESP Fit Center 5777 is at 7.719029 -3.164087 -2.068103 ESP Fit Center 5778 is at 8.015423 -2.867693 -2.068103 ESP Fit Center 5779 is at 4.822082 -1.700606 -2.473920 ESP Fit Center 5780 is at 4.872349 -2.114589 -2.473920 ESP Fit Center 5781 is at 5.020227 -2.504512 -2.473920 ESP Fit Center 5782 is at 5.257123 -2.847716 -2.473920 ESP Fit Center 5783 is at 5.569270 -3.124253 -2.473920 ESP Fit Center 5784 is at 5.938526 -3.318054 -2.473920 ESP Fit Center 5785 is at 6.343431 -3.417854 -2.473920 ESP Fit Center 5786 is at 6.760454 -3.417854 -2.473920 ESP Fit Center 5787 is at 7.165359 -3.318054 -2.473920 ESP Fit Center 5788 is at 7.534615 -3.124253 -2.473920 ESP Fit Center 5789 is at 7.846761 -2.847716 -2.473920 ESP Fit Center 5790 is at 5.050826 -1.700606 -2.837963 ESP Fit Center 5791 is at 5.111632 -2.123520 -2.837963 ESP Fit Center 5792 is at 5.289123 -2.512171 -2.837963 ESP Fit Center 5793 is at 5.568920 -2.835074 -2.837963 ESP Fit Center 5794 is at 5.928356 -3.066070 -2.837963 ESP Fit Center 5795 is at 6.338311 -3.186443 -2.837963 ESP Fit Center 5796 is at 6.765574 -3.186443 -2.837963 ESP Fit Center 5797 is at 7.175529 -3.066070 -2.837963 ESP Fit Center 5798 is at 7.534965 -2.835074 -2.837963 ESP Fit Center 5799 is at 7.814762 -2.512171 -2.837963 ESP Fit Center 5800 is at 5.354842 -1.700606 -3.141979 ESP Fit Center 5801 is at 5.427036 -2.110039 -3.141979 ESP Fit Center 5802 is at 5.634910 -2.470088 -3.141979 ESP Fit Center 5803 is at 5.953392 -2.737326 -3.141979 ESP Fit Center 5804 is at 6.344068 -2.879520 -3.141979 ESP Fit Center 5805 is at 6.759817 -2.879520 -3.141979 ESP Fit Center 5806 is at 7.150493 -2.737326 -3.141979 ESP Fit Center 5807 is at 7.468975 -2.470088 -3.141979 ESP Fit Center 5808 is at 5.718886 -1.700606 -3.370723 ESP Fit Center 5809 is at 5.830494 -2.117135 -3.370723 ESP Fit Center 5810 is at 6.135414 -2.422055 -3.370723 ESP Fit Center 5811 is at 6.551942 -2.533663 -3.370723 ESP Fit Center 5812 is at 6.968471 -2.422055 -3.370723 ESP Fit Center 5813 is at 7.273391 -2.117135 -3.370723 ESP Fit Center 5814 is at 6.979183 -1.700606 -3.512725 ESP Fit Center 5815 is at 6.765563 -1.330605 -3.512725 ESP Fit Center 5816 is at 6.124702 -1.700606 -3.512725 ESP Fit Center 5817 is at 6.338322 -2.070607 -3.512725 ESP Fit Center 5818 is at 6.765563 -2.070607 -3.512725 ESP Fit Center 5819 is at 6.551942 -1.700606 -3.560863 ESP Fit Center 5820 is at 10.291409 -0.401903 -3.051786 ESP Fit Center 5821 is at 10.244477 0.014625 -3.051786 ESP Fit Center 5822 is at 10.106036 0.410267 -3.051786 ESP Fit Center 5823 is at 9.883027 0.765184 -3.051786 ESP Fit Center 5824 is at 9.586634 1.061577 -3.051786 ESP Fit Center 5825 is at 9.231717 1.284586 -3.051786 ESP Fit Center 5826 is at 8.836075 1.423027 -3.051786 ESP Fit Center 5827 is at 8.419547 1.469959 -3.051786 ESP Fit Center 5828 is at 8.003019 1.423027 -3.051786 ESP Fit Center 5829 is at 9.231717 -2.088392 -3.051786 ESP Fit Center 5830 is at 9.586634 -1.865383 -3.051786 ESP Fit Center 5831 is at 9.883027 -1.568990 -3.051786 ESP Fit Center 5832 is at 10.106036 -1.214073 -3.051786 ESP Fit Center 5833 is at 10.244477 -0.818431 -3.051786 ESP Fit Center 5834 is at 10.149407 -0.401903 -3.457602 ESP Fit Center 5835 is at 10.099141 0.012080 -3.457602 ESP Fit Center 5836 is at 9.951262 0.402003 -3.457602 ESP Fit Center 5837 is at 9.714366 0.745206 -3.457602 ESP Fit Center 5838 is at 9.402220 1.021744 -3.457602 ESP Fit Center 5839 is at 9.032964 1.215544 -3.457602 ESP Fit Center 5840 is at 8.628059 1.315345 -3.457602 ESP Fit Center 5841 is at 8.211035 1.315345 -3.457602 ESP Fit Center 5842 is at 7.806130 1.215544 -3.457602 ESP Fit Center 5843 is at 7.436874 -1.825550 -3.457602 ESP Fit Center 5844 is at 7.806130 -2.019350 -3.457602 ESP Fit Center 5845 is at 8.211035 -2.119151 -3.457602 ESP Fit Center 5846 is at 8.628059 -2.119151 -3.457602 ESP Fit Center 5847 is at 9.032964 -2.019350 -3.457602 ESP Fit Center 5848 is at 9.402220 -1.825550 -3.457602 ESP Fit Center 5849 is at 9.714366 -1.549013 -3.457602 ESP Fit Center 5850 is at 9.951262 -1.205809 -3.457602 ESP Fit Center 5851 is at 10.099141 -0.815886 -3.457602 ESP Fit Center 5852 is at 9.920663 -0.401903 -3.821646 ESP Fit Center 5853 is at 9.859858 0.021010 -3.821646 ESP Fit Center 5854 is at 9.682367 0.409662 -3.821646 ESP Fit Center 5855 is at 9.402569 0.732565 -3.821646 ESP Fit Center 5856 is at 9.043133 0.963560 -3.821646 ESP Fit Center 5857 is at 8.633178 1.083934 -3.821646 ESP Fit Center 5858 is at 8.205916 1.083934 -3.821646 ESP Fit Center 5859 is at 7.795961 0.963560 -3.821646 ESP Fit Center 5860 is at 7.156728 -1.213468 -3.821646 ESP Fit Center 5861 is at 7.436525 -1.536371 -3.821646 ESP Fit Center 5862 is at 7.795961 -1.767367 -3.821646 ESP Fit Center 5863 is at 8.205916 -1.887740 -3.821646 ESP Fit Center 5864 is at 8.633178 -1.887740 -3.821646 ESP Fit Center 5865 is at 9.043133 -1.767367 -3.821646 ESP Fit Center 5866 is at 9.402569 -1.536371 -3.821646 ESP Fit Center 5867 is at 9.682367 -1.213468 -3.821646 ESP Fit Center 5868 is at 9.859858 -0.824816 -3.821646 ESP Fit Center 5869 is at 9.616647 -0.401903 -4.125662 ESP Fit Center 5870 is at 9.544453 0.007529 -4.125662 ESP Fit Center 5871 is at 9.336579 0.367578 -4.125662 ESP Fit Center 5872 is at 9.018097 0.634816 -4.125662 ESP Fit Center 5873 is at 8.627421 0.777011 -4.125662 ESP Fit Center 5874 is at 8.211673 0.777011 -4.125662 ESP Fit Center 5875 is at 7.820997 0.634816 -4.125662 ESP Fit Center 5876 is at 7.294641 -0.811336 -4.125662 ESP Fit Center 5877 is at 7.502515 -1.171384 -4.125662 ESP Fit Center 5878 is at 7.820997 -1.438622 -4.125662 ESP Fit Center 5879 is at 8.211673 -1.580817 -4.125662 ESP Fit Center 5880 is at 8.627421 -1.580817 -4.125662 ESP Fit Center 5881 is at 9.018097 -1.438622 -4.125662 ESP Fit Center 5882 is at 9.336579 -1.171384 -4.125662 ESP Fit Center 5883 is at 9.544453 -0.811336 -4.125662 ESP Fit Center 5884 is at 9.252604 -0.401903 -4.354406 ESP Fit Center 5885 is at 9.140995 0.014625 -4.354406 ESP Fit Center 5886 is at 8.836075 0.319545 -4.354406 ESP Fit Center 5887 is at 8.419547 0.431154 -4.354406 ESP Fit Center 5888 is at 8.003019 0.319545 -4.354406 ESP Fit Center 5889 is at 7.698099 0.014625 -4.354406 ESP Fit Center 5890 is at 7.586490 -0.401903 -4.354406 ESP Fit Center 5891 is at 7.698099 -0.818431 -4.354406 ESP Fit Center 5892 is at 8.003019 -1.123351 -4.354406 ESP Fit Center 5893 is at 8.419547 -1.234960 -4.354406 ESP Fit Center 5894 is at 8.836075 -1.123351 -4.354406 ESP Fit Center 5895 is at 9.140995 -0.818431 -4.354406 ESP Fit Center 5896 is at 8.846787 -0.401903 -4.496407 ESP Fit Center 5897 is at 8.633167 -0.031902 -4.496407 ESP Fit Center 5898 is at 8.205927 -0.031902 -4.496407 ESP Fit Center 5899 is at 7.992307 -0.401903 -4.496407 ESP Fit Center 5900 is at 8.205927 -0.771904 -4.496407 ESP Fit Center 5901 is at 8.633167 -0.771904 -4.496407 ESP Fit Center 5902 is at 8.419547 -0.401903 -4.544545 ESP Fit Center 5903 is at 9.386925 -1.278442 0.718212 ESP Fit Center 5904 is at 9.173305 -1.648443 0.718212 ESP Fit Center 5905 is at 9.792741 -1.278442 0.576211 ESP Fit Center 5906 is at 9.681133 -0.861914 0.576211 ESP Fit Center 5907 is at 8.959685 -2.111499 0.576211 ESP Fit Center 5908 is at 9.376213 -1.999891 0.576211 ESP Fit Center 5909 is at 9.681133 -1.694971 0.576211 ESP Fit Center 5910 is at 10.156785 -1.278442 0.347467 ESP Fit Center 5911 is at 10.084591 -0.869010 0.347467 ESP Fit Center 5912 is at 9.876717 -0.508961 0.347467 ESP Fit Center 5913 is at 8.751810 -2.457356 0.347467 ESP Fit Center 5914 is at 9.167559 -2.457356 0.347467 ESP Fit Center 5915 is at 9.558235 -2.315162 0.347467 ESP Fit Center 5916 is at 9.876717 -2.047924 0.347467 ESP Fit Center 5917 is at 10.084591 -1.687875 0.347467 ESP Fit Center 5918 is at 10.460801 -1.278442 0.043451 ESP Fit Center 5919 is at 10.399995 -0.855529 0.043451 ESP Fit Center 5920 is at 10.222504 -0.466878 0.043451 ESP Fit Center 5921 is at 8.336098 -2.643906 0.043451 ESP Fit Center 5922 is at 8.746053 -2.764280 0.043451 ESP Fit Center 5923 is at 9.173316 -2.764280 0.043451 ESP Fit Center 5924 is at 9.583271 -2.643906 0.043451 ESP Fit Center 5925 is at 9.942707 -2.412911 0.043451 ESP Fit Center 5926 is at 10.222504 -2.090007 0.043451 ESP Fit Center 5927 is at 10.399995 -1.701356 0.043451 ESP Fit Center 5928 is at 10.689545 -1.278442 -0.320592 ESP Fit Center 5929 is at 10.639278 -0.864460 -0.320592 ESP Fit Center 5930 is at 10.491400 -0.474536 -0.320592 ESP Fit Center 5931 is at 8.346268 -2.895890 -0.320592 ESP Fit Center 5932 is at 8.751173 -2.995690 -0.320592 ESP Fit Center 5933 is at 9.168196 -2.995690 -0.320592 ESP Fit Center 5934 is at 9.573102 -2.895890 -0.320592 ESP Fit Center 5935 is at 9.942357 -2.702089 -0.320592 ESP Fit Center 5936 is at 10.254504 -2.425552 -0.320592 ESP Fit Center 5937 is at 10.491400 -2.082349 -0.320592 ESP Fit Center 5938 is at 10.639278 -1.692425 -0.320592 ESP Fit Center 5939 is at 10.831546 -1.278442 -0.726409 ESP Fit Center 5940 is at 10.784615 -0.861914 -0.726409 ESP Fit Center 5941 is at 10.646174 -0.466272 -0.726409 ESP Fit Center 5942 is at 8.147514 -2.964931 -0.726409 ESP Fit Center 5943 is at 8.543156 -3.103373 -0.726409 ESP Fit Center 5944 is at 8.959685 -3.150304 -0.726409 ESP Fit Center 5945 is at 9.376213 -3.103373 -0.726409 ESP Fit Center 5946 is at 9.771855 -2.964931 -0.726409 ESP Fit Center 5947 is at 10.126771 -2.741923 -0.726409 ESP Fit Center 5948 is at 10.423165 -2.445529 -0.726409 ESP Fit Center 5949 is at 10.646174 -2.090613 -0.726409 ESP Fit Center 5950 is at 10.784615 -1.694971 -0.726409 ESP Fit Center 5951 is at 10.879685 -1.278442 -1.153649 ESP Fit Center 5952 is at 10.834796 -0.865699 -1.153649 ESP Fit Center 5953 is at 10.702229 -0.472255 -1.153649 ESP Fit Center 5954 is at 8.249019 -3.062078 -1.153649 ESP Fit Center 5955 is at 8.649063 -3.173149 -1.153649 ESP Fit Center 5956 is at 9.063631 -3.195627 -1.153649 ESP Fit Center 5957 is at 9.473339 -3.128458 -1.153649 ESP Fit Center 5958 is at 9.859029 -2.974786 -1.153649 ESP Fit Center 5959 is at 10.202666 -2.741794 -1.153649 ESP Fit Center 5960 is at 10.488183 -2.440377 -1.153649 ESP Fit Center 5961 is at 10.702229 -2.084629 -1.153649 ESP Fit Center 5962 is at 10.834796 -1.691186 -1.153649 ESP Fit Center 5963 is at 10.831546 -1.278442 -1.580889 ESP Fit Center 5964 is at 10.784615 -0.861914 -1.580889 ESP Fit Center 5965 is at 8.147514 -2.964931 -1.580889 ESP Fit Center 5966 is at 8.543156 -3.103373 -1.580889 ESP Fit Center 5967 is at 8.959685 -3.150304 -1.580889 ESP Fit Center 5968 is at 9.376213 -3.103373 -1.580889 ESP Fit Center 5969 is at 9.771855 -2.964931 -1.580889 ESP Fit Center 5970 is at 10.126771 -2.741923 -1.580889 ESP Fit Center 5971 is at 10.423165 -2.445529 -1.580889 ESP Fit Center 5972 is at 10.646174 -2.090613 -1.580889 ESP Fit Center 5973 is at 10.784615 -1.694971 -1.580889 ESP Fit Center 5974 is at 10.689545 -1.278442 -1.986706 ESP Fit Center 5975 is at 8.346268 -2.895890 -1.986706 ESP Fit Center 5976 is at 8.751173 -2.995690 -1.986706 ESP Fit Center 5977 is at 9.168196 -2.995690 -1.986706 ESP Fit Center 5978 is at 9.573102 -2.895890 -1.986706 ESP Fit Center 5979 is at 9.942357 -2.702089 -1.986706 ESP Fit Center 5980 is at 10.254504 -2.425552 -1.986706 ESP Fit Center 5981 is at 10.491400 -2.082349 -1.986706 ESP Fit Center 5982 is at 10.639278 -1.692425 -1.986706 ESP Fit Center 5983 is at 10.460801 -1.278442 -2.350750 ESP Fit Center 5984 is at 8.746053 -2.764280 -2.350750 ESP Fit Center 5985 is at 9.173316 -2.764280 -2.350750 ESP Fit Center 5986 is at 9.583271 -2.643906 -2.350750 ESP Fit Center 5987 is at 9.942707 -2.412911 -2.350750 ESP Fit Center 5988 is at 10.222504 -2.090007 -2.350750 ESP Fit Center 5989 is at 10.399995 -1.701356 -2.350750 ESP Fit Center 5990 is at 9.167559 -2.457356 -2.654766 ESP Fit Center 5991 is at 9.558235 -2.315162 -2.654766 ESP Fit Center 5992 is at 9.876717 -2.047924 -2.654766 ESP Fit Center 5993 is at 10.084591 -1.687875 -2.654766 ESP Fit Center 5994 is at 10.146648 0.487311 0.109485 ESP Fit Center 5995 is at 10.085842 0.910224 0.109485 ESP Fit Center 5996 is at 9.908351 1.298876 0.109485 ESP Fit Center 5997 is at 9.628554 1.621779 0.109485 ESP Fit Center 5998 is at 9.269118 1.852775 0.109485 ESP Fit Center 5999 is at 10.085842 0.064398 0.109485 ESP Fit Center 6000 is at 10.375392 0.487311 -0.254559 ESP Fit Center 6001 is at 10.325125 0.901294 -0.254559 ESP Fit Center 6002 is at 10.177247 1.291217 -0.254559 ESP Fit Center 6003 is at 9.940351 1.634421 -0.254559 ESP Fit Center 6004 is at 9.628204 1.910958 -0.254559 ESP Fit Center 6005 is at 9.258948 2.104758 -0.254559 ESP Fit Center 6006 is at 8.854043 2.204559 -0.254559 ESP Fit Center 6007 is at 8.437020 2.204559 -0.254559 ESP Fit Center 6008 is at 8.032115 2.104758 -0.254559 ESP Fit Center 6009 is at 10.325125 0.073328 -0.254559 ESP Fit Center 6010 is at 10.517393 0.487311 -0.660375 ESP Fit Center 6011 is at 10.470462 0.903839 -0.660375 ESP Fit Center 6012 is at 10.332021 1.299481 -0.660375 ESP Fit Center 6013 is at 10.109012 1.654398 -0.660375 ESP Fit Center 6014 is at 9.812618 1.950791 -0.660375 ESP Fit Center 6015 is at 9.457702 2.173800 -0.660375 ESP Fit Center 6016 is at 9.062060 2.312241 -0.660375 ESP Fit Center 6017 is at 8.645532 2.359173 -0.660375 ESP Fit Center 6018 is at 8.229003 2.312241 -0.660375 ESP Fit Center 6019 is at 10.565532 0.487311 -1.087616 ESP Fit Center 6020 is at 10.520643 0.900054 -1.087616 ESP Fit Center 6021 is at 10.388076 1.293498 -1.087616 ESP Fit Center 6022 is at 10.174030 1.649246 -1.087616 ESP Fit Center 6023 is at 9.888513 1.950662 -1.087616 ESP Fit Center 6024 is at 9.544876 2.183654 -1.087616 ESP Fit Center 6025 is at 9.159186 2.337327 -1.087616 ESP Fit Center 6026 is at 8.749478 2.404495 -1.087616 ESP Fit Center 6027 is at 8.334910 2.382018 -1.087616 ESP Fit Center 6028 is at 10.470462 0.903839 -1.514856 ESP Fit Center 6029 is at 10.332021 1.299481 -1.514856 ESP Fit Center 6030 is at 10.109012 1.654398 -1.514856 ESP Fit Center 6031 is at 9.812618 1.950791 -1.514856 ESP Fit Center 6032 is at 9.457702 2.173800 -1.514856 ESP Fit Center 6033 is at 9.062060 2.312241 -1.514856 ESP Fit Center 6034 is at 8.645532 2.359173 -1.514856 ESP Fit Center 6035 is at 8.229003 2.312241 -1.514856 ESP Fit Center 6036 is at 10.325125 0.901294 -1.920672 ESP Fit Center 6037 is at 10.177247 1.291217 -1.920672 ESP Fit Center 6038 is at 9.940351 1.634421 -1.920672 ESP Fit Center 6039 is at 9.628204 1.910958 -1.920672 ESP Fit Center 6040 is at 9.258948 2.104758 -1.920672 ESP Fit Center 6041 is at 8.854043 2.204559 -1.920672 ESP Fit Center 6042 is at 8.437020 2.204559 -1.920672 ESP Fit Center 6043 is at 8.032115 2.104758 -1.920672 ESP Fit Center 6044 is at 9.908351 1.298876 -2.284716 ESP Fit Center 6045 is at 9.628554 1.621779 -2.284716 ESP Fit Center 6046 is at 9.269118 1.852775 -2.284716 ESP Fit Center 6047 is at 8.859163 1.973148 -2.284716 ESP Fit Center 6048 is at 8.431900 1.973148 -2.284716 ESP Fit Center 6049 is at 8.021945 1.852775 -2.284716 ESP Fit Center 6050 is at 9.244082 1.524030 -2.588732 ESP Fit Center 6051 is at 8.853406 1.666225 -2.588732 ESP Fit Center 6052 is at 7.606500 1.592556 -3.274921 ESP Fit Center 6053 is at 7.310106 1.888950 -3.274921 ESP Fit Center 6054 is at 6.955189 2.111959 -3.274921 ESP Fit Center 6055 is at 6.559548 2.250400 -3.274921 ESP Fit Center 6056 is at 6.143019 2.297331 -3.274921 ESP Fit Center 6057 is at 5.726491 2.250400 -3.274921 ESP Fit Center 6058 is at 7.674734 1.229376 -3.680738 ESP Fit Center 6059 is at 7.437838 1.572579 -3.680738 ESP Fit Center 6060 is at 7.125692 1.849117 -3.680738 ESP Fit Center 6061 is at 6.756436 2.042917 -3.680738 ESP Fit Center 6062 is at 6.351531 2.142717 -3.680738 ESP Fit Center 6063 is at 5.934508 2.142717 -3.680738 ESP Fit Center 6064 is at 5.529602 2.042917 -3.680738 ESP Fit Center 6065 is at 5.160347 1.849117 -3.680738 ESP Fit Center 6066 is at 4.848200 1.572579 -3.680738 ESP Fit Center 6067 is at 4.611304 1.229376 -3.680738 ESP Fit Center 6068 is at 4.463426 0.839452 -3.680738 ESP Fit Center 6069 is at 4.413159 0.425470 -3.680738 ESP Fit Center 6070 is at 4.463426 0.011487 -3.680738 ESP Fit Center 6071 is at 4.611304 -0.378436 -3.680738 ESP Fit Center 6072 is at 4.848200 -0.721640 -3.680738 ESP Fit Center 6073 is at 5.160347 -0.998177 -3.680738 ESP Fit Center 6074 is at 5.529602 -1.191978 -3.680738 ESP Fit Center 6075 is at 5.934508 -1.291778 -3.680738 ESP Fit Center 6076 is at 6.351531 -1.291778 -3.680738 ESP Fit Center 6077 is at 6.756436 -1.191978 -3.680738 ESP Fit Center 6078 is at 7.583330 0.848383 -4.044781 ESP Fit Center 6079 is at 7.405839 1.237034 -4.044781 ESP Fit Center 6080 is at 7.126041 1.559938 -4.044781 ESP Fit Center 6081 is at 6.766605 1.790933 -4.044781 ESP Fit Center 6082 is at 6.356650 1.911307 -4.044781 ESP Fit Center 6083 is at 5.929388 1.911307 -4.044781 ESP Fit Center 6084 is at 5.519433 1.790933 -4.044781 ESP Fit Center 6085 is at 5.159997 1.559938 -4.044781 ESP Fit Center 6086 is at 4.880200 1.237034 -4.044781 ESP Fit Center 6087 is at 4.702709 0.848383 -4.044781 ESP Fit Center 6088 is at 4.641903 0.425470 -4.044781 ESP Fit Center 6089 is at 4.702709 0.002556 -4.044781 ESP Fit Center 6090 is at 4.880200 -0.386095 -4.044781 ESP Fit Center 6091 is at 5.159997 -0.708998 -4.044781 ESP Fit Center 6092 is at 5.519433 -0.939994 -4.044781 ESP Fit Center 6093 is at 5.929388 -1.060368 -4.044781 ESP Fit Center 6094 is at 6.356650 -1.060368 -4.044781 ESP Fit Center 6095 is at 6.766605 -0.939994 -4.044781 ESP Fit Center 6096 is at 7.126041 -0.708998 -4.044781 ESP Fit Center 6097 is at 7.340120 0.425470 -4.348797 ESP Fit Center 6098 is at 7.267926 0.834902 -4.348797 ESP Fit Center 6099 is at 7.060051 1.194951 -4.348797 ESP Fit Center 6100 is at 6.741569 1.462189 -4.348797 ESP Fit Center 6101 is at 6.350893 1.604383 -4.348797 ESP Fit Center 6102 is at 5.935145 1.604383 -4.348797 ESP Fit Center 6103 is at 5.544469 1.462189 -4.348797 ESP Fit Center 6104 is at 5.225987 1.194951 -4.348797 ESP Fit Center 6105 is at 5.018113 0.834902 -4.348797 ESP Fit Center 6106 is at 4.945919 0.425470 -4.348797 ESP Fit Center 6107 is at 5.018113 0.016037 -4.348797 ESP Fit Center 6108 is at 5.225987 -0.344012 -4.348797 ESP Fit Center 6109 is at 5.544469 -0.611250 -4.348797 ESP Fit Center 6110 is at 5.935145 -0.753444 -4.348797 ESP Fit Center 6111 is at 6.350893 -0.753444 -4.348797 ESP Fit Center 6112 is at 6.741569 -0.611250 -4.348797 ESP Fit Center 6113 is at 7.060051 -0.344012 -4.348797 ESP Fit Center 6114 is at 7.267926 0.016037 -4.348797 ESP Fit Center 6115 is at 6.976076 0.425470 -4.577541 ESP Fit Center 6116 is at 6.864468 0.841998 -4.577541 ESP Fit Center 6117 is at 6.559548 1.146918 -4.577541 ESP Fit Center 6118 is at 6.143019 1.258526 -4.577541 ESP Fit Center 6119 is at 5.726491 1.146918 -4.577541 ESP Fit Center 6120 is at 5.421571 0.841998 -4.577541 ESP Fit Center 6121 is at 5.309962 0.425470 -4.577541 ESP Fit Center 6122 is at 5.421571 0.008941 -4.577541 ESP Fit Center 6123 is at 5.726491 -0.295979 -4.577541 ESP Fit Center 6124 is at 6.143019 -0.407587 -4.577541 ESP Fit Center 6125 is at 6.559548 -0.295979 -4.577541 ESP Fit Center 6126 is at 6.864468 0.008941 -4.577541 ESP Fit Center 6127 is at 6.570259 0.425470 -4.719542 ESP Fit Center 6128 is at 6.356639 0.795470 -4.719542 ESP Fit Center 6129 is at 5.929399 0.795470 -4.719542 ESP Fit Center 6130 is at 5.715779 0.425470 -4.719542 ESP Fit Center 6131 is at 5.929399 0.055469 -4.719542 ESP Fit Center 6132 is at 6.356639 0.055469 -4.719542 ESP Fit Center 6133 is at 6.143019 0.425470 -4.767681 ESP Fit Center 6134 is at 6.906974 2.715715 -0.123127 ESP Fit Center 6135 is at 6.497019 2.836088 -0.123127 ESP Fit Center 6136 is at 6.069756 2.836088 -0.123127 ESP Fit Center 6137 is at 7.815103 2.154157 -0.487171 ESP Fit Center 6138 is at 7.578206 2.497361 -0.487171 ESP Fit Center 6139 is at 7.266060 2.773898 -0.487171 ESP Fit Center 6140 is at 6.896804 2.967699 -0.487171 ESP Fit Center 6141 is at 6.491899 3.067499 -0.487171 ESP Fit Center 6142 is at 6.074876 3.067499 -0.487171 ESP Fit Center 6143 is at 7.746868 2.517338 -0.892988 ESP Fit Center 6144 is at 7.450474 2.813731 -0.892988 ESP Fit Center 6145 is at 7.095558 3.036740 -0.892988 ESP Fit Center 6146 is at 6.699916 3.175181 -0.892988 ESP Fit Center 6147 is at 6.283387 3.222113 -0.892988 ESP Fit Center 6148 is at 5.866859 3.175181 -0.892988 ESP Fit Center 6149 is at 7.811886 2.512186 -1.320228 ESP Fit Center 6150 is at 7.526369 2.813602 -1.320228 ESP Fit Center 6151 is at 7.182732 3.046594 -1.320228 ESP Fit Center 6152 is at 6.797042 3.200267 -1.320228 ESP Fit Center 6153 is at 6.387334 3.267435 -1.320228 ESP Fit Center 6154 is at 5.972766 3.244958 -1.320228 ESP Fit Center 6155 is at 5.572722 3.133886 -1.320228 ESP Fit Center 6156 is at 7.969876 2.162421 -1.747468 ESP Fit Center 6157 is at 7.746868 2.517338 -1.747468 ESP Fit Center 6158 is at 7.450474 2.813731 -1.747468 ESP Fit Center 6159 is at 7.095558 3.036740 -1.747468 ESP Fit Center 6160 is at 6.699916 3.175181 -1.747468 ESP Fit Center 6161 is at 6.283387 3.222113 -1.747468 ESP Fit Center 6162 is at 5.866859 3.175181 -1.747468 ESP Fit Center 6163 is at 5.471217 3.036740 -1.747468 ESP Fit Center 6164 is at 7.815103 2.154157 -2.153285 ESP Fit Center 6165 is at 7.578206 2.497361 -2.153285 ESP Fit Center 6166 is at 7.266060 2.773898 -2.153285 ESP Fit Center 6167 is at 6.896804 2.967699 -2.153285 ESP Fit Center 6168 is at 6.491899 3.067499 -2.153285 ESP Fit Center 6169 is at 6.074876 3.067499 -2.153285 ESP Fit Center 6170 is at 5.669970 2.967699 -2.153285 ESP Fit Center 6171 is at 5.300715 2.773898 -2.153285 ESP Fit Center 6172 is at 7.546207 2.161816 -2.517328 ESP Fit Center 6173 is at 7.266410 2.484719 -2.517328 ESP Fit Center 6174 is at 6.906974 2.715715 -2.517328 ESP Fit Center 6175 is at 6.497019 2.836088 -2.517328 ESP Fit Center 6176 is at 6.069756 2.836088 -2.517328 ESP Fit Center 6177 is at 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Center 6214 is at -4.921756 0.392741 3.183348 ESP Fit Center 6215 is at -5.067244 -0.193746 2.961976 ESP Fit Center 6216 is at -4.738561 0.058461 2.961976 ESP Fit Center 6217 is at -4.486354 0.387144 2.961976 ESP Fit Center 6218 is at -5.908039 4.131672 1.187397 ESP Fit Center 6219 is at -5.220160 4.092312 0.826151 ESP Fit Center 6220 is at -5.600215 4.269534 0.826151 ESP Fit Center 6221 is at -6.005270 4.378069 0.826151 ESP Fit Center 6222 is at -5.391524 4.360470 0.434722 ESP Fit Center 6223 is at -5.792648 4.498176 0.434722 ESP Fit Center 6224 is at -6.210967 4.567981 0.434722 ESP Fit Center 6225 is at -6.005846 4.642825 0.022750 ESP Fit Center 6226 is at -6.319601 4.706918 -0.399624 ESP Fit Center 6227 is at -9.051996 1.393695 -0.399624 ESP Fit Center 6228 is at -8.927275 0.999593 -0.399624 ESP Fit Center 6229 is at -6.423019 4.675658 -0.821997 ESP Fit Center 6230 is at -9.056945 1.591726 -0.821997 ESP Fit Center 6231 is at -6.635070 4.567981 -1.233969 ESP Fit Center 6232 is at 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2.837265 -2.308812 ESP Fit Center 6251 is at -4.702899 1.180533 -2.308812 ESP Fit Center 6252 is at -6.833770 3.541843 -2.583969 ESP Fit Center 6253 is at -7.216529 3.383299 -2.583969 ESP Fit Center 6254 is at -7.545211 3.131092 -2.583969 ESP Fit Center 6255 is at -7.797418 2.802409 -2.583969 ESP Fit Center 6256 is at -5.048619 1.215389 -2.583969 ESP Fit Center 6257 is at -6.635872 3.216051 -2.805341 ESP Fit Center 6258 is at -7.035906 3.070451 -2.805341 ESP Fit Center 6259 is at -7.362016 2.796812 -2.805341 ESP Fit Center 6260 is at -5.271167 1.589660 -2.805341 ESP Fit Center 6261 is at -5.588673 2.008899 -2.967476 ESP Fit Center 6262 is at -6.005846 2.731464 -2.967476 ESP Fit Center 6263 is at -6.423019 2.843245 -2.967476 ESP Fit Center 6264 is at -6.840191 2.731464 -2.967476 ESP Fit Center 6265 is at -6.000645 2.008899 -3.066382 ESP Fit Center 6266 is at -6.211832 2.374685 -3.066382 ESP Fit Center 6267 is at -6.634205 2.374685 -3.066382 ESP Fit Center 6268 is at -6.924126 0.442319 3.885750 ESP Fit Center 6269 is at -6.509348 0.442319 3.851381 ESP Fit Center 6270 is at -6.716737 0.801528 3.851381 ESP Fit Center 6271 is at -7.131515 0.801528 3.851381 ESP Fit Center 6272 is at -7.338904 0.442319 3.851381 ESP Fit Center 6273 is at -7.131515 0.083111 3.851381 ESP Fit Center 6274 is at -6.716737 0.083111 3.851381 ESP Fit Center 6275 is at -6.105883 0.442319 3.749210 ESP Fit Center 6276 is at -6.215507 0.851441 3.749210 ESP Fit Center 6277 is at -6.515005 1.150938 3.749210 ESP Fit Center 6278 is at -6.924126 1.260562 3.749210 ESP Fit Center 6279 is at -7.742369 0.442319 3.749210 ESP Fit Center 6280 is at -7.632745 0.033198 3.749210 ESP Fit Center 6281 is at -7.333247 -0.266300 3.749210 ESP Fit Center 6282 is at -6.924126 -0.375923 3.749210 ESP Fit Center 6283 is at -6.515005 -0.266300 3.749210 ESP Fit Center 6284 is at -6.215507 0.033198 3.749210 ESP Fit Center 6285 is at -5.724738 0.442319 3.582024 ESP Fit Center 6286 is at -5.797070 0.852534 3.582024 ESP Fit Center 6287 is at -6.005342 1.213271 3.582024 ESP Fit Center 6288 is at -6.324432 1.481019 3.582024 ESP Fit Center 6289 is at -6.715854 1.623485 3.582024 ESP Fit Center 6290 is at -8.051181 0.032105 3.582024 ESP Fit Center 6291 is at -7.842910 -0.328632 3.582024 ESP Fit Center 6292 is at -7.523820 -0.596381 3.582024 ESP Fit Center 6293 is at -7.132397 -0.738847 3.582024 ESP Fit Center 6294 is at -6.715854 -0.738847 3.582024 ESP Fit Center 6295 is at -6.324432 -0.596381 3.582024 ESP Fit Center 6296 is at -6.005342 -0.328632 3.582024 ESP Fit Center 6297 is at -5.797070 0.032105 3.582024 ESP Fit Center 6298 is at -5.376310 0.442319 3.354384 ESP Fit Center 6299 is at -8.343800 -0.174332 3.354384 ESP Fit Center 6300 is at -8.124784 -0.534489 3.354384 ESP Fit Center 6301 is at -7.816721 -0.822200 3.354384 ESP Fit Center 6302 is at -7.442458 -1.016127 3.354384 ESP Fit Center 6303 is at -7.029753 -1.101889 3.354384 ESP Fit Center 6304 is at -6.609213 -1.073123 3.354384 ESP Fit Center 6305 is at 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-0.779125 1.984374 ESP Fit Center 6324 is at -8.795487 -1.127939 1.984374 ESP Fit Center 6325 is at -9.212579 -0.592127 1.573850 ESP Fit Center 6326 is at -9.004839 -0.963997 1.573850 ESP Fit Center 6327 is at -9.354484 -0.190497 1.157650 ESP Fit Center 6328 is at -9.212579 -0.592127 1.157650 ESP Fit Center 6329 is at -9.004839 -0.963997 1.157650 ESP Fit Center 6330 is at -9.329902 0.018116 0.747127 ESP Fit Center 6331 is at -9.219690 -0.393198 0.747127 ESP Fit Center 6332 is at -9.039730 -0.779125 0.747127 ESP Fit Center 6333 is at -9.231875 0.442319 0.353478 ESP Fit Center 6334 is at -9.192581 0.018271 0.353478 ESP Fit Center 6335 is at -9.022961 0.655750 -0.012559 ESP Fit Center 6336 is at -1.151051 -2.504294 1.366040 ESP Fit Center 6337 is at -1.351901 -2.976841 1.198855 ESP Fit Center 6338 is at -0.960479 -2.834375 1.198855 ESP Fit Center 6339 is at -1.665799 -3.339883 0.971215 ESP Fit Center 6340 is at -1.245260 -3.311117 0.971215 ESP Fit Center 6341 is at -0.848076 -3.169958 0.971215 ESP Fit Center 6342 is at -2.091912 -3.571811 0.689330 ESP Fit Center 6343 is at -1.667974 -3.646563 0.689330 ESP Fit Center 6344 is at -1.238224 -3.621533 0.689330 ESP Fit Center 6345 is at -0.825831 -3.498070 0.689330 ESP Fit Center 6346 is at -0.453026 -3.282831 0.689330 ESP Fit Center 6347 is at -2.088964 -3.837988 0.360890 ESP Fit Center 6348 is at -1.667025 -3.902627 0.360890 ESP Fit Center 6349 is at -1.240711 -3.881007 0.360890 ESP Fit Center 6350 is at -0.827476 -3.774013 0.360890 ESP Fit Center 6351 is at -0.444238 -3.586026 0.360890 ESP Fit Center 6352 is at -0.106687 -3.324741 0.360890 ESP Fit Center 6353 is at -2.191718 -4.015327 -0.005147 ESP Fit Center 6354 is at -1.773104 -4.093580 -0.005147 ESP Fit Center 6355 is at -1.347240 -4.093580 -0.005147 ESP Fit Center 6356 is at -0.928627 -4.015327 -0.005147 ESP Fit Center 6357 is at -0.531520 -3.861487 -0.005147 ESP Fit Center 6358 is at -0.169443 -3.637299 -0.005147 ESP Fit Center 6359 is at 0.145275 -3.350396 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-4.304805 -1.225519 ESP Fit Center 6378 is at -1.031074 -4.250701 -1.225519 ESP Fit Center 6379 is at -0.623783 -4.125969 -1.225519 ESP Fit Center 6380 is at -0.243431 -3.934200 -1.225519 ESP Fit Center 6381 is at 0.099042 -3.680908 -1.225519 ESP Fit Center 6382 is at 0.393781 -3.373383 -1.225519 ESP Fit Center 6383 is at 0.632309 -3.020469 -1.225519 ESP Fit Center 6384 is at -1.984375 -4.201451 -1.636043 ESP Fit Center 6385 is at -1.560172 -4.238564 -1.636043 ESP Fit Center 6386 is at -1.135969 -4.201451 -1.636043 ESP Fit Center 6387 is at -0.724655 -4.091240 -1.636043 ESP Fit Center 6388 is at -0.338728 -3.911279 -1.636043 ESP Fit Center 6389 is at 0.010086 -3.667037 -1.636043 ESP Fit Center 6390 is at 0.311189 -3.365934 -1.636043 ESP Fit Center 6391 is at 0.555431 -3.017120 -1.636043 ESP Fit Center 6392 is at 0.735392 -2.631192 -1.636043 ESP Fit Center 6393 is at 0.845603 -2.219879 -1.636043 ESP Fit Center 6394 is at 0.747577 -1.795675 -2.029692 ESP Fit Center 6395 is at -2.191718 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Center 6650 is at -4.227217 4.356156 0.119296 ESP Fit Center 6651 is at -4.023245 4.280243 -0.274353 ESP Fit Center 6652 is at -4.339161 0.320463 2.936419 ESP Fit Center 6653 is at -4.550347 -0.045323 2.936419 ESP Fit Center 6654 is at -4.761534 -0.513883 2.837514 ESP Fit Center 6655 is at -4.344361 -0.402101 2.837514 ESP Fit Center 6656 is at -4.038969 -0.096710 2.837514 ESP Fit Center 6657 is at -4.974387 -0.886689 2.675379 ESP Fit Center 6658 is at -4.548680 -0.886689 2.675379 ESP Fit Center 6659 is at -4.148647 -0.741088 2.675379 ESP Fit Center 6660 is at -3.822536 -0.467449 2.675379 ESP Fit Center 6661 is at -4.761534 -1.266557 2.454007 ESP Fit Center 6662 is at -4.350783 -1.212481 2.454007 ESP Fit Center 6663 is at -3.968024 -1.053937 2.454007 ESP Fit Center 6664 is at -3.639341 -0.801729 2.454007 ESP Fit Center 6665 is at -3.571174 -1.172200 2.178849 ESP Fit Center 6666 is at -4.344361 1.043028 -2.298192 ESP Fit Center 6667 is at -4.550347 0.686249 -2.397098 ESP Fit Center 6668 is at -4.972720 0.686249 -2.397098 ESP Fit Center 6669 is at -4.702177 -1.424426 2.432555 ESP Fit Center 6670 is at -4.496190 -1.781205 2.333649 ESP Fit Center 6671 is at -4.190798 -1.475813 2.333649 ESP Fit Center 6672 is at -4.300476 -2.120192 2.171514 ESP Fit Center 6673 is at -3.974365 -1.846553 2.171514 ESP Fit Center 6674 is at -3.761512 -1.477880 2.171514 ESP Fit Center 6675 is at -4.502612 -2.591584 1.950142 ESP Fit Center 6676 is at -4.119853 -2.433040 1.950142 ESP Fit Center 6677 is at -4.119853 0.315760 -2.418550 ESP Fit Center 6678 is at -4.502612 0.474304 -2.418550 ESP Fit Center 6679 is at -4.913363 0.528380 -2.418550 ESP Fit Center 6680 is at -4.700510 0.148512 -2.639921 ESP Fit Center 6681 is at -5.126217 0.148512 -2.639921 ESP Fit Center 6682 is at -5.526250 0.002912 -2.639921 ESP Fit Center 6683 is at -4.913363 -0.224294 -2.802056 ESP Fit Center 6684 is at -5.330536 -0.336075 -2.802056 ESP Fit Center 6685 is at -5.635928 -0.641467 -2.802056 ESP Fit Center 6686 is at 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is at -9.487992 -1.879419 -1.338631 ESP Fit Center 7270 is at -9.311700 -2.257478 -1.338631 ESP Fit Center 7271 is at -9.072438 -2.599181 -1.338631 ESP Fit Center 7272 is at -8.777474 -2.894144 -1.338631 ESP Fit Center 7273 is at -8.926722 0.477416 -1.747775 ESP Fit Center 7274 is at -9.180661 0.141147 -1.747775 ESP Fit Center 7275 is at -9.368486 -0.236058 -1.747775 ESP Fit Center 7276 is at -9.483803 -0.641353 -1.747775 ESP Fit Center 7277 is at -9.522683 -1.060937 -1.747775 ESP Fit Center 7278 is at -9.483803 -1.480520 -1.747775 ESP Fit Center 7279 is at -9.368486 -1.885815 -1.747775 ESP Fit Center 7280 is at -9.180661 -2.263020 -1.747775 ESP Fit Center 7281 is at -8.926722 -2.599289 -1.747775 ESP Fit Center 7282 is at -8.615318 -2.883171 -1.747775 ESP Fit Center 7283 is at -8.727295 0.427128 -2.131666 ESP Fit Center 7284 is at -8.989009 0.108229 -2.131666 ESP Fit Center 7285 is at -9.183481 -0.255602 -2.131666 ESP Fit Center 7286 is at -9.303235 -0.650380 -2.131666 ESP Fit Center 7287 is at -9.343672 -1.060937 -2.131666 ESP Fit Center 7288 is at -9.303235 -1.471493 -2.131666 ESP Fit Center 7289 is at -9.183481 -1.866272 -2.131666 ESP Fit Center 7290 is at -8.989009 -2.230102 -2.131666 ESP Fit Center 7291 is at -8.727295 -2.549002 -2.131666 ESP Fit Center 7292 is at -8.408395 -2.810716 -2.131666 ESP Fit Center 7293 is at -8.399849 0.394433 -2.478640 ESP Fit Center 7294 is at -8.694600 0.099682 -2.478640 ESP Fit Center 7295 is at -8.916373 -0.253267 -2.478640 ESP Fit Center 7296 is at -9.054046 -0.646717 -2.478640 ESP Fit Center 7297 is at -9.100718 -1.060937 -2.478640 ESP Fit Center 7298 is at -9.054046 -1.475157 -2.478640 ESP Fit Center 7299 is at -8.916373 -1.868606 -2.478640 ESP Fit Center 7300 is at -8.694600 -2.221555 -2.478640 ESP Fit Center 7301 is at -8.399849 -2.516306 -2.478640 ESP Fit Center 7302 is at -8.046899 -2.738079 -2.478640 ESP Fit Center 7303 is at -5.735178 -0.639521 -2.778154 ESP Fit Center 7304 is at -5.904649 -0.249360 -2.778154 ESP Fit Center 7305 is at -8.139989 0.215149 -2.778154 ESP Fit Center 7306 is at -8.450871 -0.075194 -2.778154 ESP Fit Center 7307 is at -8.671890 -0.438644 -2.778154 ESP Fit Center 7308 is at -8.786655 -0.848248 -2.778154 ESP Fit Center 7309 is at -8.786655 -1.273625 -2.778154 ESP Fit Center 7310 is at -8.671890 -1.683229 -2.778154 ESP Fit Center 7311 is at -8.450871 -2.046679 -2.778154 ESP Fit Center 7312 is at -8.139989 -2.337022 -2.778154 ESP Fit Center 7313 is at -7.762303 -2.532724 -2.778154 ESP Fit Center 7314 is at -6.024230 -1.060937 -3.021107 ESP Fit Center 7315 is at -6.097503 -0.645382 -3.021107 ESP Fit Center 7316 is at -6.308486 -0.279950 -3.021107 ESP Fit Center 7317 is at -6.631730 -0.008716 -3.021107 ESP Fit Center 7318 is at -7.028247 0.135605 -3.021107 ESP Fit Center 7319 is at -7.450212 0.135605 -3.021107 ESP Fit Center 7320 is at -7.846730 -0.008716 -3.021107 ESP Fit Center 7321 is at -8.169974 -0.279950 -3.021107 ESP Fit Center 7322 is at -8.380956 -0.645382 -3.021107 ESP Fit Center 7323 is at -8.454230 -1.060937 -3.021107 ESP Fit Center 7324 is at -8.380956 -1.476491 -3.021107 ESP Fit Center 7325 is at -8.169974 -1.841923 -3.021107 ESP Fit Center 7326 is at -7.846730 -2.113157 -3.021107 ESP Fit Center 7327 is at -7.450212 -2.257478 -3.021107 ESP Fit Center 7328 is at -6.097503 -1.476491 -3.021107 ESP Fit Center 7329 is at -6.408121 -1.060937 -3.200119 ESP Fit Center 7330 is at -6.519468 -0.645382 -3.200119 ESP Fit Center 7331 is at -6.823675 -0.341175 -3.200119 ESP Fit Center 7332 is at -7.239230 -0.229828 -3.200119 ESP Fit Center 7333 is at -7.654784 -0.341175 -3.200119 ESP Fit Center 7334 is at -7.958991 -0.645382 -3.200119 ESP Fit Center 7335 is at -8.070339 -1.060937 -3.200119 ESP Fit Center 7336 is at -7.958991 -1.476491 -3.200119 ESP Fit Center 7337 is at -7.654784 -1.780698 -3.200119 ESP Fit Center 7338 is at -7.239230 -1.892045 -3.200119 ESP Fit Center 7339 is at -6.823675 -1.780698 -3.200119 ESP Fit Center 7340 is at -6.519468 -1.476491 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ESP Fit Center 7486 is at -8.760811 -3.309398 0.536063 ESP Fit Center 7487 is at -8.521549 -3.651101 0.536063 ESP Fit Center 7488 is at -8.226585 -3.946065 0.536063 ESP Fit Center 7489 is at -7.884882 -4.185327 0.536063 ESP Fit Center 7490 is at -7.506823 -4.361619 0.536063 ESP Fit Center 7491 is at -8.932914 -2.532440 0.126919 ESP Fit Center 7492 is at -8.817597 -2.937735 0.126919 ESP Fit Center 7493 is at -8.629772 -3.314940 0.126919 ESP Fit Center 7494 is at -8.375833 -3.651209 0.126919 ESP Fit Center 7495 is at -8.064429 -3.935092 0.126919 ESP Fit Center 7496 is at -6.226694 -4.571946 0.849619 ESP Fit Center 7497 is at -5.802308 -4.542917 0.849619 ESP Fit Center 7498 is at -5.401492 -4.400467 0.849619 ESP Fit Center 7499 is at -5.053971 -4.155160 0.849619 ESP Fit Center 7500 is at -4.785520 -3.825190 0.849619 ESP Fit Center 7501 is at -7.280720 -4.468983 0.550105 ESP Fit Center 7502 is at -6.927771 -4.690756 0.550105 ESP Fit Center 7503 is at -6.534321 -4.828430 0.550105 ESP Fit Center 7504 is at -6.120101 -4.875101 0.550105 ESP Fit Center 7505 is at -5.705881 -4.828430 0.550105 ESP Fit Center 7506 is at -5.312432 -4.690756 0.550105 ESP Fit Center 7507 is at -4.959482 -4.468983 0.550105 ESP Fit Center 7508 is at -4.664731 -4.174232 0.550105 ESP Fit Center 7509 is at -7.869880 -4.182778 0.203131 ESP Fit Center 7510 is at -7.608166 -4.501678 0.203131 ESP Fit Center 7511 is at -7.289266 -4.763393 0.203131 ESP Fit Center 7512 is at -6.925436 -4.957864 0.203131 ESP Fit Center 7513 is at -6.530657 -5.077619 0.203131 ESP Fit Center 7514 is at -6.120101 -5.118055 0.203131 ESP Fit Center 7515 is at -5.709545 -5.077619 0.203131 ESP Fit Center 7516 is at -5.314766 -4.957864 0.203131 ESP Fit Center 7517 is at -4.950936 -4.763393 0.203131 ESP Fit Center 7518 is at -4.632036 -4.501678 0.203131 ESP Fit Center 7519 is at -8.249358 -3.838492 -0.180760 ESP Fit Center 7520 is at -8.061532 -4.215696 -0.180760 ESP Fit Center 7521 is at -7.807593 -4.551966 -0.180760 ESP Fit Center 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Center 7540 is at -5.301619 -5.262376 -0.589903 ESP Fit Center 7541 is at -4.923560 -5.086084 -0.589903 ESP Fit Center 7542 is at -4.581857 -4.846821 -0.589903 ESP Fit Center 7543 is at -8.541347 -3.219692 -1.011869 ESP Fit Center 7544 is at -8.471692 -3.625920 -1.011869 ESP Fit Center 7545 is at -8.334386 -4.014533 -1.011869 ESP Fit Center 7546 is at -8.133380 -4.374352 -1.011869 ESP Fit Center 7547 is at -7.874454 -4.695025 -1.011869 ESP Fit Center 7548 is at -7.565060 -4.967326 -1.011869 ESP Fit Center 7549 is at -7.214096 -5.183423 -1.011869 ESP Fit Center 7550 is at -6.831660 -5.337098 -1.011869 ESP Fit Center 7551 is at -6.428754 -5.423931 -1.011869 ESP Fit Center 7552 is at -6.016969 -5.441424 -1.011869 ESP Fit Center 7553 is at -5.608151 -5.389072 -1.011869 ESP Fit Center 7554 is at -5.214060 -5.268384 -1.011869 ESP Fit Center 7555 is at -4.846034 -5.082829 -1.011869 ESP Fit Center 7556 is at -4.514662 -4.837747 -1.011869 ESP Fit Center 7557 is at -8.476828 -3.429168 -1.433834 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7629 is at -7.261828 -3.429168 -3.116310 ESP Fit Center 7630 is at -7.050845 -3.794600 -3.116310 ESP Fit Center 7631 is at -6.727601 -4.065834 -3.116310 ESP Fit Center 7632 is at -6.331084 -4.210155 -3.116310 ESP Fit Center 7633 is at -5.909119 -4.210155 -3.116310 ESP Fit Center 7634 is at -5.512601 -4.065834 -3.116310 ESP Fit Center 7635 is at -5.189357 -3.794600 -3.116310 ESP Fit Center 7636 is at -4.978375 -3.429168 -3.116310 ESP Fit Center 7637 is at -5.288992 -3.013613 -3.295322 ESP Fit Center 7638 is at -5.400340 -2.598059 -3.295322 ESP Fit Center 7639 is at -5.704547 -2.293852 -3.295322 ESP Fit Center 7640 is at -6.120101 -2.182504 -3.295322 ESP Fit Center 7641 is at -6.535656 -2.293852 -3.295322 ESP Fit Center 7642 is at -6.839863 -2.598059 -3.295322 ESP Fit Center 7643 is at -6.951210 -3.013613 -3.295322 ESP Fit Center 7644 is at -6.839863 -3.429168 -3.295322 ESP Fit Center 7645 is at -6.535656 -3.733375 -3.295322 ESP Fit Center 7646 is at -6.120101 -3.844722 -3.295322 ESP Fit Center 7647 is at -5.704547 -3.733375 -3.295322 ESP Fit Center 7648 is at -5.400340 -3.429168 -3.295322 ESP Fit Center 7649 is at -5.698136 -3.013613 -3.404951 ESP Fit Center 7650 is at -5.909119 -2.648181 -3.404951 ESP Fit Center 7651 is at -6.331084 -2.648181 -3.404951 ESP Fit Center 7652 is at -6.542066 -3.013613 -3.404951 ESP Fit Center 7653 is at -6.331084 -3.379046 -3.404951 ESP Fit Center 7654 is at -5.909119 -3.379046 -3.404951 ESP Fit Center 7655 is at -6.120101 -3.013613 -3.441869 ESP Fit Center 7656 is at 0.109010 0.063032 2.772201 ESP Fit Center 7657 is at 0.531383 0.063032 2.738960 ESP Fit Center 7658 is at 0.320196 0.428817 2.738960 ESP Fit Center 7659 is at -0.102177 0.428817 2.738960 ESP Fit Center 7660 is at -0.313363 0.063032 2.738960 ESP Fit Center 7661 is at -0.102177 -0.302754 2.738960 ESP Fit Center 7662 is at 0.320196 -0.302754 2.738960 ESP Fit Center 7663 is at 0.109010 0.897377 2.640054 ESP Fit Center 7664 is at -0.308163 0.785596 2.640054 ESP Fit Center 7665 is at -0.613555 0.480205 2.640054 ESP Fit Center 7666 is at -0.725336 0.063032 2.640054 ESP Fit Center 7667 is at -0.613555 -0.354141 2.640054 ESP Fit Center 7668 is at -0.308163 -0.659533 2.640054 ESP Fit Center 7669 is at 0.109010 -0.771314 2.640054 ESP Fit Center 7670 is at 0.526183 -0.659533 2.640054 ESP Fit Center 7671 is at 0.831575 -0.354141 2.640054 ESP Fit Center 7672 is at -0.103844 1.270184 2.477919 ESP Fit Center 7673 is at -1.116765 0.063032 2.477919 ESP Fit Center 7674 is at -1.042841 -0.356208 2.477919 ESP Fit Center 7675 is at -0.829988 -0.724881 2.477919 ESP Fit Center 7676 is at -0.503877 -0.998520 2.477919 ESP Fit Center 7677 is at -0.103844 -1.144121 2.477919 ESP Fit Center 7678 is at 0.321863 -1.144121 2.477919 ESP Fit Center 7679 is at 0.721897 -0.998520 2.477919 ESP Fit Center 7680 is at 0.109010 1.650052 2.256547 ESP Fit Center 7681 is at -1.265390 -0.730479 2.256547 ESP Fit Center 7682 is at -1.013183 -1.059161 2.256547 ESP Fit Center 7683 is at -0.684500 -1.311368 2.256547 ESP Fit Center 7684 is at 0.937376 -1.657088 -1.836987 ESP Fit Center 7685 is at 0.902520 -1.311368 -2.112145 ESP Fit Center 7686 is at 1.231203 -1.059161 -2.112145 ESP Fit Center 7687 is at 0.721897 -0.998520 -2.333516 ESP Fit Center 7688 is at 1.048007 -0.724881 -2.333516 ESP Fit Center 7689 is at 0.943356 0.063032 -2.495651 ESP Fit Center 7690 is at 0.831575 0.480205 -2.495651 ESP Fit Center 7691 is at 0.526183 0.785596 -2.495651 ESP Fit Center 7692 is at 0.526183 -0.659533 -2.495651 ESP Fit Center 7693 is at 0.831575 -0.354141 -2.495651 ESP Fit Center 7694 is at 0.531383 0.063032 -2.594557 ESP Fit Center 7695 is at 0.320196 0.428817 -2.594557 ESP Fit Center 7696 is at -0.102177 -0.302754 -2.594557 ESP Fit Center 7697 is at 0.320196 -0.302754 -2.594557 ESP Fit Center 7698 is at 0.109010 0.063032 -2.627799 ESP Fit Center 7699 is at 1.470555 0.617248 2.826494 ESP Fit Center 7700 is at 1.892928 0.617248 2.793253 ESP Fit Center 7701 is at 1.681741 0.983034 2.793253 ESP Fit Center 7702 is at 1.259368 0.983034 2.793253 ESP Fit Center 7703 is at 1.048182 0.617248 2.793253 ESP Fit Center 7704 is at 1.259368 0.251463 2.793253 ESP Fit Center 7705 is at 2.193120 1.034421 2.694347 ESP Fit Center 7706 is at 1.887728 1.339813 2.694347 ESP Fit Center 7707 is at 1.470555 1.451594 2.694347 ESP Fit Center 7708 is at 1.053382 1.339813 2.694347 ESP Fit Center 7709 is at 0.747990 1.034421 2.694347 ESP Fit Center 7710 is at 0.636209 0.617248 2.694347 ESP Fit Center 7711 is at 0.747990 0.200076 2.694347 ESP Fit Center 7712 is at 1.053382 -0.105316 2.694347 ESP Fit Center 7713 is at 0.531557 1.405161 2.532212 ESP Fit Center 7714 is at 1.470555 -0.969772 -2.057852 ESP Fit Center 7715 is at 2.696329 0.617248 -2.279223 ESP Fit Center 7716 is at 1.683408 -0.589904 -2.279223 ESP Fit Center 7717 is at 2.622406 0.198009 -2.279223 ESP Fit Center 7718 is at 2.304901 0.617248 -2.441358 ESP Fit Center 7719 is at 0.747990 1.034421 -2.441358 ESP Fit Center 7720 is at 1.470555 -0.217097 -2.441358 ESP Fit Center 7721 is at 1.887728 -0.105316 -2.441358 ESP Fit Center 7722 is at 2.193120 0.200076 -2.441358 ESP Fit Center 7723 is at 1.892928 0.617248 -2.540264 ESP Fit Center 7724 is at 1.259368 0.983034 -2.540264 ESP Fit Center 7725 is at 1.048182 0.617248 -2.540264 ESP Fit Center 7726 is at 1.259368 0.251463 -2.540264 ESP Fit Center 7727 is at 1.681741 0.251463 -2.540264 ESP Fit Center 7728 is at 1.470555 0.617248 -2.573506 ESP Fit Center 7729 is at 1.645513 1.942667 2.667823 ESP Fit Center 7730 is at 1.434327 2.308453 2.634581 ESP Fit Center 7731 is at 1.223140 1.942667 2.634581 ESP Fit Center 7732 is at 1.856700 1.576881 2.634581 ESP Fit Center 7733 is at 1.228340 2.665232 2.535675 ESP Fit Center 7734 is at 0.922948 2.359840 2.535675 ESP Fit Center 7735 is at 0.811167 1.942667 2.535675 ESP Fit Center 7736 is at 0.419739 1.942667 2.373540 ESP Fit Center 7737 is at 0.706515 1.154754 -2.437895 ESP Fit Center 7738 is at 1.228340 1.220102 -2.600030 ESP Fit Center 7739 is at 1.645513 1.108321 -2.600030 ESP Fit Center 7740 is at 2.062686 1.220102 -2.600030 ESP Fit Center 7741 is at 1.434327 1.576881 -2.698936 ESP Fit Center 7742 is at 1.856700 1.576881 -2.698936 ESP Fit Center 7743 is at 1.645513 1.942667 -2.732177 ESP Fit Center 7744 is at 0.491038 2.798151 2.437705 ESP Fit Center 7745 is at 0.702224 3.163937 2.404463 ESP Fit Center 7746 is at 0.279851 3.163937 2.404463 ESP Fit Center 7747 is at 0.068665 2.798151 2.404463 ESP Fit Center 7748 is at 0.279851 2.432365 2.404463 ESP Fit Center 7749 is at 0.908211 3.520716 2.305557 ESP Fit Center 7750 is at 0.491038 3.632497 2.305557 ESP Fit Center 7751 is at 0.073865 3.520716 2.305557 ESP Fit Center 7752 is at -0.231527 3.215324 2.305557 ESP Fit Center 7753 is at 0.073865 2.075587 2.305557 ESP Fit Center 7754 is at 1.103925 3.859703 2.143422 ESP Fit Center 7755 is at 0.703891 4.005303 2.143422 ESP Fit Center 7756 is at 0.278184 4.005303 2.143422 ESP Fit Center 7757 is at -0.121849 3.859703 2.143422 ESP Fit Center 7758 is at -0.447960 3.586064 2.143422 ESP Fit Center 7759 is at 1.284548 4.172551 1.922051 ESP Fit Center 7760 is at 0.901789 4.331095 1.922051 ESP Fit Center 7761 is at 0.491038 4.385171 1.922051 ESP Fit Center 7762 is at 0.080287 4.331095 1.922051 ESP Fit Center 7763 is at -0.302472 4.172551 1.922051 ESP Fit Center 7764 is at -0.631155 3.920344 1.922051 ESP Fit Center 7765 is at 1.319404 4.518271 1.646893 ESP Fit Center 7766 is at 0.915872 4.659472 1.646893 ESP Fit Center 7767 is at 0.491038 4.707340 1.646893 ESP Fit Center 7768 is at 0.066203 4.659472 1.646893 ESP Fit Center 7769 is at -0.337328 4.518271 1.646893 ESP Fit Center 7770 is at -0.699322 4.290815 1.646893 ESP Fit Center 7771 is at -0.223392 4.862360 1.324725 ESP Fit Center 7772 is at -0.601135 4.689850 1.324725 ESP Fit Center 7773 is at -0.711821 4.881564 0.963479 ESP Fit Center 7774 is at 1.613231 3.920344 -2.446641 ESP Fit Center 7775 is at 1.284548 4.172551 -2.446641 ESP Fit Center 7776 is at 0.080287 4.331095 -2.446641 ESP Fit Center 7777 is at -0.302472 4.172551 -2.446641 ESP Fit Center 7778 is at 1.642889 3.217391 -2.668013 ESP Fit Center 7779 is at 1.430035 3.586064 -2.668013 ESP Fit Center 7780 is at 1.103925 3.859703 -2.668013 ESP Fit Center 7781 is at 0.703891 4.005303 -2.668013 ESP Fit Center 7782 is at 0.278184 4.005303 -2.668013 ESP Fit Center 7783 is at -0.121849 3.859703 -2.668013 ESP Fit Center 7784 is at -0.447960 3.586064 -2.668013 ESP Fit Center 7785 is at 0.703891 1.590999 -2.668013 ESP Fit Center 7786 is at 1.325384 2.798151 -2.830148 ESP Fit Center 7787 is at 1.213603 3.215324 -2.830148 ESP Fit Center 7788 is at 0.908211 3.520716 -2.830148 ESP Fit Center 7789 is at 0.491038 3.632497 -2.830148 ESP Fit Center 7790 is at 0.073865 3.520716 -2.830148 ESP Fit Center 7791 is at -0.231527 3.215324 -2.830148 ESP Fit Center 7792 is at 0.491038 1.963805 -2.830148 ESP Fit Center 7793 is at 0.908211 2.075587 -2.830148 ESP Fit Center 7794 is at 1.213603 2.380978 -2.830148 ESP Fit Center 7795 is at 0.913411 2.798151 -2.929054 ESP Fit Center 7796 is at 0.702224 3.163937 -2.929054 ESP Fit Center 7797 is at 0.279851 3.163937 -2.929054 ESP Fit Center 7798 is at 0.068665 2.798151 -2.929054 ESP Fit Center 7799 is at 0.279851 2.432365 -2.929054 ESP Fit Center 7800 is at 0.702224 2.432365 -2.929054 ESP Fit Center 7801 is at 0.491038 2.798151 -2.962295 ESP Fit Center 7802 is at -0.740701 2.303753 2.391221 ESP Fit Center 7803 is at -0.318328 2.303753 2.357980 ESP Fit Center 7804 is at -0.529514 2.669539 2.357980 ESP Fit Center 7805 is at -0.951887 2.669539 2.357980 ESP Fit Center 7806 is at -1.163074 2.303753 2.357980 ESP Fit Center 7807 is at -0.951887 1.937967 2.357980 ESP Fit Center 7808 is at -0.529514 1.937967 2.357980 ESP Fit Center 7809 is at -0.740701 3.138099 2.259074 ESP Fit Center 7810 is at -1.157874 3.026317 2.259074 ESP Fit Center 7811 is at -1.463265 2.720926 2.259074 ESP Fit Center 7812 is at -0.018136 1.886580 2.259074 ESP Fit Center 7813 is at -0.953554 3.510905 2.096939 ESP Fit Center 7814 is at -1.353588 3.365304 2.096939 ESP Fit Center 7815 is at -1.151452 3.836697 1.875567 ESP Fit Center 7816 is at -1.534211 3.678153 1.875567 ESP Fit Center 7817 is at -1.165535 4.165074 1.600410 ESP Fit Center 7818 is at 0.381492 1.181560 -2.493125 ESP Fit Center 7819 is at -0.527847 3.510905 -2.714496 ESP Fit Center 7820 is at -1.892552 1.884513 -2.714496 ESP Fit Center 7821 is at -1.679698 1.515840 -2.714496 ESP Fit Center 7822 is at -0.127813 1.242201 -2.714496 ESP Fit Center 7823 is at 0.198297 1.515840 -2.714496 ESP Fit Center 7824 is at -0.323528 3.026317 -2.876631 ESP Fit Center 7825 is at -0.740701 3.138099 -2.876631 ESP Fit Center 7826 is at -1.575046 2.303753 -2.876631 ESP Fit Center 7827 is at -1.463265 1.886580 -2.876631 ESP Fit Center 7828 is at -1.157874 1.581188 -2.876631 ESP Fit Center 7829 is at -0.740701 1.469407 -2.876631 ESP Fit Center 7830 is at -0.323528 1.581188 -2.876631 ESP Fit Center 7831 is at -0.018136 1.886580 -2.876631 ESP Fit Center 7832 is at -0.318328 2.303753 -2.975537 ESP Fit Center 7833 is at -0.529514 2.669539 -2.975537 ESP Fit Center 7834 is at -0.951887 2.669539 -2.975537 ESP Fit Center 7835 is at -1.163074 2.303753 -2.975537 ESP Fit Center 7836 is at -0.951887 1.937967 -2.975537 ESP Fit Center 7837 is at -0.529514 1.937967 -2.975537 ESP Fit Center 7838 is at -0.740701 2.303753 -3.008779 ESP Fit Center 7839 is at -0.725082 -1.388308 2.209158 ESP Fit Center 7840 is at -0.422527 -1.690863 2.209158 ESP Fit Center 7841 is at -0.009229 -1.801606 2.209158 ESP Fit Center 7842 is at 0.404070 -1.690863 2.209158 ESP Fit Center 7843 is at -1.136890 -1.385444 2.009553 ESP Fit Center 7844 is at -0.928506 -1.746375 2.009553 ESP Fit Center 7845 is at -0.609244 -2.014267 2.009553 ESP Fit Center 7846 is at -0.217612 -2.156810 2.009553 ESP Fit Center 7847 is at 0.199155 -2.156810 2.009553 ESP Fit Center 7848 is at -1.194012 -1.938902 1.740929 ESP Fit Center 7849 is at -0.890022 -2.222809 1.740929 ESP Fit Center 7850 is at -0.520707 -2.414172 1.740929 ESP Fit Center 7851 is at -0.113459 -2.498799 1.740929 ESP Fit Center 7852 is at -0.907216 -2.530369 1.413610 ESP Fit Center 7853 is at -0.524320 -2.695534 1.413610 ESP Fit Center 7854 is at -0.113655 -2.767945 1.413610 ESP Fit Center 7855 is at -0.217823 -2.959657 1.040175 ESP Fit Center 7856 is at 0.199366 -2.959657 1.040175 ESP Fit Center 7857 is at -0.009229 -3.093506 0.634974 ESP Fit Center 7858 is at 2.565778 -0.388616 3.067096 ESP Fit Center 7859 is at 2.988151 -0.388616 3.033854 ESP Fit Center 7860 is at 2.776964 -0.022830 3.033854 ESP Fit Center 7861 is at 2.354591 -0.022830 3.033854 ESP Fit Center 7862 is at 2.143405 -0.388616 3.033854 ESP Fit Center 7863 is at 2.354591 -0.754402 3.033854 ESP Fit Center 7864 is at 2.776964 -0.754402 3.033854 ESP Fit Center 7865 is at 2.565778 0.445730 2.934948 ESP Fit Center 7866 is at 2.148605 0.333948 2.934948 ESP Fit Center 7867 is at 1.843213 0.028557 2.934948 ESP Fit Center 7868 is at 1.731432 -0.388616 2.934948 ESP Fit Center 7869 is at 1.843213 -0.805789 2.934948 ESP Fit Center 7870 is at 2.148605 -1.111181 2.934948 ESP Fit Center 7871 is at 2.565778 -1.222962 2.934948 ESP Fit Center 7872 is at 2.778631 0.818536 2.772813 ESP Fit Center 7873 is at 2.352924 0.818536 2.772813 ESP Fit Center 7874 is at 1.413927 0.030623 2.772813 ESP Fit Center 7875 is at 1.340003 -0.388616 2.772813 ESP Fit Center 7876 is at 1.413927 -0.807856 2.772813 ESP Fit Center 7877 is at 1.032834 -0.799367 2.551442 ESP Fit Center 7878 is at 1.626780 -1.176529 -2.038622 ESP Fit Center 7879 is at 2.778631 -1.595768 -2.038622 ESP Fit Center 7880 is at 3.178665 -1.450168 -2.038622 ESP Fit Center 7881 is at 1.843213 -0.805789 -2.200757 ESP Fit Center 7882 is at 2.148605 -1.111181 -2.200757 ESP Fit Center 7883 is at 2.565778 -1.222962 -2.200757 ESP Fit Center 7884 is at 2.982951 -1.111181 -2.200757 ESP Fit Center 7885 is at 2.988151 -0.388616 -2.299663 ESP Fit Center 7886 is at 2.776964 -0.022830 -2.299663 ESP Fit Center 7887 is at 2.143405 -0.388616 -2.299663 ESP Fit Center 7888 is at 2.354591 -0.754402 -2.299663 ESP Fit Center 7889 is at 2.776964 -0.754402 -2.299663 ESP Fit Center 7890 is at 2.565778 -0.388616 -2.332904 ESP Fit Center 7891 is at 3.186666 2.719369 3.064056 ESP Fit Center 7892 is at 3.603336 2.719369 3.035555 ESP Fit Center 7893 is at 3.395001 3.080216 3.035555 ESP Fit Center 7894 is at 2.978331 3.080216 3.035555 ESP Fit Center 7895 is at 2.769996 2.719369 3.035555 ESP Fit Center 7896 is at 2.978331 2.358523 3.035555 ESP Fit Center 7897 is at 3.395001 2.358523 3.035555 ESP Fit Center 7898 is at 4.012244 2.719369 2.950583 ESP Fit Center 7899 is at 3.901638 3.132159 2.950583 ESP Fit Center 7900 is at 3.599455 3.434341 2.950583 ESP Fit Center 7901 is at 3.186666 3.544948 2.950583 ESP Fit Center 7902 is at 2.773877 3.434341 2.950583 ESP Fit Center 7903 is at 2.471694 3.132159 2.950583 ESP Fit Center 7904 is at 2.361088 2.719369 2.950583 ESP Fit Center 7905 is at 2.471694 2.306580 2.950583 ESP Fit Center 7906 is at 2.773877 2.004398 2.950583 ESP Fit Center 7907 is at 3.186666 1.893791 2.950583 ESP Fit Center 7908 is at 3.599455 2.004398 2.950583 ESP Fit Center 7909 is at 3.901638 2.306580 2.950583 ESP Fit Center 7910 is at 4.405773 2.719369 2.810723 ESP Fit Center 7911 is at 4.332252 3.136329 2.810723 ESP Fit Center 7912 is at 4.120556 3.502997 2.810723 ESP Fit Center 7913 is at 3.796220 3.775147 2.810723 ESP Fit Center 7914 is at 3.398362 3.919956 2.810723 ESP Fit Center 7915 is at 2.974970 3.919956 2.810723 ESP Fit Center 7916 is at 2.577112 3.775147 2.810723 ESP Fit Center 7917 is at 2.252776 3.502997 2.810723 ESP Fit Center 7918 is at 2.041080 3.136329 2.810723 ESP Fit Center 7919 is at 1.967559 2.719369 2.810723 ESP Fit Center 7920 is at 2.041080 2.302410 2.810723 ESP Fit Center 7921 is at 2.252776 1.935742 2.810723 ESP Fit Center 7922 is at 2.577112 1.663592 2.810723 ESP Fit Center 7923 is at 2.974970 1.518783 2.810723 ESP Fit Center 7924 is at 3.398362 1.518783 2.810723 ESP Fit Center 7925 is at 3.796220 1.663592 2.810723 ESP Fit Center 7926 is at 4.120556 1.935742 2.810723 ESP Fit Center 7927 is at 4.332252 2.302410 2.810723 ESP Fit Center 7928 is at 4.776593 2.719369 2.618580 ESP Fit Center 7929 is at 4.722417 3.130873 2.618580 ESP Fit Center 7930 is at 4.563583 3.514333 2.618580 ESP Fit Center 7931 is at 4.310914 3.843618 2.618580 ESP Fit Center 7932 is at 3.981629 4.096287 2.618580 ESP Fit Center 7933 is at 3.598169 4.255121 2.618580 ESP Fit Center 7934 is at 3.186666 4.309296 2.618580 ESP Fit Center 7935 is at 2.775163 4.255121 2.618580 ESP Fit Center 7936 is at 2.391703 4.096287 2.618580 ESP Fit Center 7937 is at 2.062418 3.843618 2.618580 ESP Fit Center 7938 is at 1.809749 3.514333 2.618580 ESP Fit Center 7939 is at 1.650915 3.130873 2.618580 ESP Fit Center 7940 is at 1.596739 2.719369 2.618580 ESP Fit Center 7941 is at 2.062418 1.595121 2.618580 ESP Fit Center 7942 is at 2.391703 1.342452 2.618580 ESP Fit Center 7943 is at 2.775163 1.183618 2.618580 ESP Fit Center 7944 is at 4.310914 1.595121 2.618580 ESP Fit Center 7945 is at 4.563583 1.924406 2.618580 ESP Fit Center 7946 is at 4.722417 2.307866 2.618580 ESP Fit Center 7947 is at 5.117795 2.719369 2.377733 ESP Fit Center 7948 is at 5.072646 3.134505 2.377733 ESP Fit Center 7949 is at 4.939311 3.530230 2.377733 ESP Fit Center 7950 is at 4.724024 3.888039 2.377733 ESP Fit Center 7951 is at 4.436852 4.191203 2.377733 ESP Fit Center 7952 is at 4.091223 4.425545 2.377733 ESP Fit Center 7953 is at 3.703298 4.580109 2.377733 ESP Fit Center 7954 is at 3.291215 4.647666 2.377733 ESP Fit Center 7955 is at 2.874244 4.625059 2.377733 ESP Fit Center 7956 is at 2.471881 4.513343 2.377733 ESP Fit Center 7957 is at 2.102941 4.317744 2.377733 ESP Fit Center 7958 is at 1.784675 4.047406 2.377733 ESP Fit Center 7959 is at 1.531964 3.714971 2.377733 ESP Fit Center 7960 is at 1.356625 3.335982 2.377733 ESP Fit Center 7961 is at 4.939311 1.908509 2.377733 ESP Fit Center 7962 is at 5.072646 2.304234 2.377733 ESP Fit Center 7963 is at 5.423024 2.719369 2.092669 ESP Fit Center 7964 is at 5.384946 3.130299 2.092669 ESP Fit Center 7965 is at 5.272008 3.527235 2.092669 ESP Fit Center 7966 is at 5.088056 3.896660 2.092669 ESP Fit Center 7967 is at 4.839355 4.225994 2.092669 ESP Fit Center 7968 is at 4.534373 4.504022 2.092669 ESP Fit Center 7969 is at 4.183497 4.721275 2.092669 ESP Fit Center 7970 is at 3.798674 4.870356 2.092669 ESP Fit Center 7971 is at 3.393011 4.946188 2.092669 ESP Fit Center 7972 is at 2.980321 4.946188 2.092669 ESP Fit Center 7973 is at 2.574658 4.870356 2.092669 ESP Fit Center 7974 is at 2.189835 4.721275 2.092669 ESP Fit Center 7975 is at 1.838959 4.504022 2.092669 ESP Fit Center 7976 is at 1.533977 4.225994 2.092669 ESP Fit Center 7977 is at 1.285276 3.896660 2.092669 ESP Fit Center 7978 is at 5.652498 3.130844 1.768698 ESP Fit Center 7979 is at 5.551141 3.531095 1.768698 ESP Fit Center 7980 is at 5.385287 3.909204 1.768698 ESP Fit Center 7981 is at 5.159460 4.254857 1.768698 ESP Fit Center 7982 is at 4.879821 4.558626 1.768698 ESP Fit Center 7983 is at 4.553997 4.812225 1.768698 ESP Fit Center 7984 is at 4.190876 5.008737 1.768698 ESP Fit Center 7985 is at 3.800362 5.142800 1.768698 ESP Fit Center 7986 is at 3.393108 5.210759 1.768698 ESP Fit Center 7987 is at 2.980224 5.210759 1.768698 ESP Fit Center 7988 is at 2.572970 5.142800 1.768698 ESP Fit Center 7989 is at 2.182456 5.008737 1.768698 ESP Fit Center 7990 is at 1.819335 4.812225 1.768698 ESP Fit Center 7991 is at 1.493511 4.558626 1.768698 ESP Fit Center 7992 is at 5.776976 3.539123 1.411855 ESP Fit Center 7993 is at 5.621484 3.924925 1.411855 ESP Fit Center 7994 is at 5.408922 4.282469 1.411855 ESP Fit Center 7995 is at 5.144272 4.603376 1.411855 ESP Fit Center 7996 is at 4.833737 4.880124 1.411855 ESP Fit Center 7997 is at 4.484597 5.106225 1.411855 ESP Fit Center 7998 is at 4.105034 5.276380 1.411855 ESP Fit Center 7999 is at 3.703945 5.386601 1.411855 ESP Fit Center 8000 is at 3.290732 5.434304 1.411855 ESP Fit Center 8001 is at 2.875079 5.418372 1.411855 ESP Fit Center 8002 is at 2.466730 5.339178 1.411855 ESP Fit Center 8003 is at 2.075256 5.198577 1.411855 ESP Fit Center 8004 is at 1.709832 4.999866 1.411855 ESP Fit Center 8005 is at 1.379023 4.747701 1.411855 ESP Fit Center 8006 is at 5.953190 3.531694 1.028788 ESP Fit Center 8007 is at 5.809425 3.917143 1.028788 ESP Fit Center 8008 is at 5.612268 4.278209 1.028788 ESP Fit Center 8009 is at 5.365733 4.607541 1.028788 ESP Fit Center 8010 is at 5.074838 4.898436 1.028788 ESP Fit Center 8011 is at 4.745506 5.144971 1.028788 ESP Fit Center 8012 is at 4.384440 5.342128 1.028788 ESP Fit Center 8013 is at 3.998991 5.485893 1.028788 ESP Fit Center 8014 is at 3.597005 5.573340 1.028788 ESP Fit Center 8015 is at 3.186666 5.602688 1.028788 ESP Fit Center 8016 is at 2.776327 5.573340 1.028788 ESP Fit Center 8017 is at 2.374341 5.485893 1.028788 ESP Fit Center 8018 is at 1.988892 5.342128 1.028788 ESP Fit Center 8019 is at 1.627826 5.144971 1.028788 ESP Fit Center 8020 is at 6.071564 3.527680 0.626632 ESP Fit Center 8021 is at 5.934629 3.912978 0.626632 ESP Fit Center 8022 is at 5.746504 4.276042 0.626632 ESP Fit Center 8023 is at 5.510695 4.610107 0.626632 ESP Fit Center 8024 is at 5.231593 4.908952 0.626632 ESP Fit Center 8025 is at 4.914399 5.167009 0.626632 ESP Fit Center 8026 is at 4.565020 5.379471 0.626632 ESP Fit Center 8027 is at 4.189964 5.542381 0.626632 ESP Fit Center 8028 is at 3.796220 5.652703 0.626632 ESP Fit Center 8029 is at 3.391120 5.708382 0.626632 ESP Fit Center 8030 is at 2.982212 5.708382 0.626632 ESP Fit Center 8031 is at 2.577112 5.652703 0.626632 ESP Fit Center 8032 is at 2.183368 5.542381 0.626632 ESP Fit Center 8033 is at 1.808312 5.379471 0.626632 ESP Fit Center 8034 is at 6.126324 3.543023 0.212878 ESP Fit Center 8035 is at 5.986790 3.935635 0.212878 ESP Fit Center 8036 is at 5.795094 4.305590 0.212878 ESP Fit Center 8037 is at 5.554809 4.645997 0.212878 ESP Fit Center 8038 is at 5.270410 4.950514 0.212878 ESP Fit Center 8039 is at 4.947194 5.213469 0.212878 ESP Fit Center 8040 is at 4.591183 5.429964 0.212878 ESP Fit Center 8041 is at 4.209009 5.595966 0.212878 ESP Fit Center 8042 is at 3.807790 5.708382 0.212878 ESP Fit Center 8043 is at 3.395001 5.765119 0.212878 ESP Fit Center 8044 is at 2.978331 5.765119 0.212878 ESP Fit Center 8045 is at 2.565542 5.708382 0.212878 ESP Fit Center 8046 is at 2.164323 5.595966 0.212878 ESP Fit Center 8047 is at 6.126324 3.543023 -0.204765 ESP Fit Center 8048 is at 5.986790 3.935635 -0.204765 ESP Fit Center 8049 is at 5.795094 4.305590 -0.204765 ESP Fit Center 8050 is at 5.554809 4.645997 -0.204765 ESP Fit Center 8051 is at 5.270410 4.950514 -0.204765 ESP Fit Center 8052 is at 4.947194 5.213469 -0.204765 ESP Fit Center 8053 is at 4.591183 5.429964 -0.204765 ESP Fit Center 8054 is at 4.209009 5.595966 -0.204765 ESP Fit Center 8055 is at 3.807790 5.708382 -0.204765 ESP Fit Center 8056 is at 3.395001 5.765119 -0.204765 ESP Fit Center 8057 is at 2.978331 5.765119 -0.204765 ESP Fit Center 8058 is at 2.565542 5.708382 -0.204765 ESP Fit Center 8059 is at 2.164323 5.595966 -0.204765 ESP Fit Center 8060 is at 6.071564 3.527680 -0.618519 ESP Fit Center 8061 is at 5.934629 3.912978 -0.618519 ESP Fit Center 8062 is at 5.746504 4.276042 -0.618519 ESP Fit Center 8063 is at 5.510695 4.610107 -0.618519 ESP Fit Center 8064 is at 5.231593 4.908952 -0.618519 ESP Fit Center 8065 is at 4.914399 5.167009 -0.618519 ESP Fit Center 8066 is at 4.565020 5.379471 -0.618519 ESP Fit Center 8067 is at 4.189964 5.542381 -0.618519 ESP Fit Center 8068 is at 3.796220 5.652703 -0.618519 ESP Fit Center 8069 is at 3.391120 5.708382 -0.618519 ESP Fit Center 8070 is at 2.982212 5.708382 -0.618519 ESP Fit Center 8071 is at 2.577112 5.652703 -0.618519 ESP Fit Center 8072 is at 2.183368 5.542381 -0.618519 ESP Fit Center 8073 is at 5.953190 3.531694 -1.020675 ESP Fit Center 8074 is at 5.809425 3.917143 -1.020675 ESP Fit Center 8075 is at 5.612268 4.278209 -1.020675 ESP Fit Center 8076 is at 5.365733 4.607541 -1.020675 ESP Fit Center 8077 is at 5.074838 4.898436 -1.020675 ESP Fit Center 8078 is at 4.745506 5.144971 -1.020675 ESP Fit Center 8079 is at 4.384440 5.342128 -1.020675 ESP Fit Center 8080 is at 3.998991 5.485893 -1.020675 ESP Fit Center 8081 is at 3.597005 5.573340 -1.020675 ESP Fit Center 8082 is at 3.186666 5.602688 -1.020675 ESP Fit Center 8083 is at 2.776327 5.573340 -1.020675 ESP Fit Center 8084 is at 2.374341 5.485893 -1.020675 ESP Fit Center 8085 is at 5.776976 3.539123 -1.403743 ESP Fit Center 8086 is at 5.621484 3.924925 -1.403743 ESP Fit Center 8087 is at 5.408922 4.282469 -1.403743 ESP Fit Center 8088 is at 5.144272 4.603376 -1.403743 ESP Fit Center 8089 is at 4.833737 4.880124 -1.403743 ESP Fit Center 8090 is at 4.484597 5.106225 -1.403743 ESP Fit Center 8091 is at 4.105034 5.276380 -1.403743 ESP Fit Center 8092 is at 3.703945 5.386601 -1.403743 ESP Fit Center 8093 is at 3.290732 5.434304 -1.403743 ESP Fit Center 8094 is at 2.875079 5.418372 -1.403743 ESP Fit Center 8095 is at 2.466730 5.339178 -1.403743 ESP Fit Center 8096 is at 2.075256 5.198577 -1.403743 ESP Fit Center 8097 is at 5.551141 3.531095 -1.760585 ESP Fit Center 8098 is at 5.385287 3.909204 -1.760585 ESP Fit Center 8099 is at 5.159460 4.254857 -1.760585 ESP Fit Center 8100 is at 4.879821 4.558626 -1.760585 ESP Fit Center 8101 is at 4.553997 4.812225 -1.760585 ESP Fit Center 8102 is at 4.190876 5.008737 -1.760585 ESP Fit Center 8103 is at 3.800362 5.142800 -1.760585 ESP Fit Center 8104 is at 3.393108 5.210759 -1.760585 ESP Fit Center 8105 is at 2.980224 5.210759 -1.760585 ESP Fit Center 8106 is at 2.572970 5.142800 -1.760585 ESP Fit Center 8107 is at 2.182456 5.008737 -1.760585 ESP Fit Center 8108 is at 5.272008 3.527235 -2.084556 ESP Fit Center 8109 is at 5.088056 3.896660 -2.084556 ESP Fit Center 8110 is at 4.839355 4.225994 -2.084556 ESP Fit Center 8111 is at 4.534373 4.504022 -2.084556 ESP Fit Center 8112 is at 4.183497 4.721275 -2.084556 ESP Fit Center 8113 is at 3.798674 4.870356 -2.084556 ESP Fit Center 8114 is at 3.393011 4.946188 -2.084556 ESP Fit Center 8115 is at 2.980321 4.946188 -2.084556 ESP Fit Center 8116 is at 2.574658 4.870356 -2.084556 ESP Fit Center 8117 is at 2.189835 4.721275 -2.084556 ESP Fit Center 8118 is at 1.838959 4.504022 -2.084556 ESP Fit Center 8119 is at 5.072646 3.134505 -2.369620 ESP Fit Center 8120 is at 4.939311 3.530230 -2.369620 ESP Fit Center 8121 is at 4.724024 3.888039 -2.369620 ESP Fit Center 8122 is at 4.436852 4.191203 -2.369620 ESP Fit Center 8123 is at 4.091223 4.425545 -2.369620 ESP Fit Center 8124 is at 3.703298 4.580109 -2.369620 ESP Fit Center 8125 is at 3.291215 4.647666 -2.369620 ESP Fit Center 8126 is at 2.874244 4.625059 -2.369620 ESP Fit Center 8127 is at 2.471881 4.513343 -2.369620 ESP Fit Center 8128 is at 2.102941 4.317744 -2.369620 ESP Fit Center 8129 is at 1.784675 4.047406 -2.369620 ESP Fit Center 8130 is at 2.874244 0.813680 -2.369620 ESP Fit Center 8131 is at 4.776593 2.719369 -2.610467 ESP Fit Center 8132 is at 4.722417 3.130873 -2.610467 ESP Fit Center 8133 is at 4.563583 3.514333 -2.610467 ESP Fit Center 8134 is at 4.310914 3.843618 -2.610467 ESP Fit Center 8135 is at 3.981629 4.096287 -2.610467 ESP Fit Center 8136 is at 3.598169 4.255121 -2.610467 ESP Fit Center 8137 is at 3.186666 4.309296 -2.610467 ESP Fit Center 8138 is at 2.775163 4.255121 -2.610467 ESP Fit Center 8139 is at 2.391703 4.096287 -2.610467 ESP Fit Center 8140 is at 2.062418 3.843618 -2.610467 ESP Fit Center 8141 is at 1.809749 3.514333 -2.610467 ESP Fit Center 8142 is at 2.391703 1.342452 -2.610467 ESP Fit Center 8143 is at 2.775163 1.183618 -2.610467 ESP Fit Center 8144 is at 3.186666 1.129443 -2.610467 ESP Fit Center 8145 is at 4.405773 2.719369 -2.802610 ESP Fit Center 8146 is at 4.332252 3.136329 -2.802610 ESP Fit Center 8147 is at 4.120556 3.502997 -2.802610 ESP Fit Center 8148 is at 3.796220 3.775147 -2.802610 ESP Fit Center 8149 is at 3.398362 3.919956 -2.802610 ESP Fit Center 8150 is at 2.974970 3.919956 -2.802610 ESP Fit Center 8151 is at 2.577112 3.775147 -2.802610 ESP Fit Center 8152 is at 2.252776 3.502997 -2.802610 ESP Fit Center 8153 is at 2.041080 3.136329 -2.802610 ESP Fit Center 8154 is at 1.967559 2.719369 -2.802610 ESP Fit Center 8155 is at 2.041080 2.302410 -2.802610 ESP Fit Center 8156 is at 2.252776 1.935742 -2.802610 ESP Fit Center 8157 is at 2.577112 1.663592 -2.802610 ESP Fit Center 8158 is at 2.974970 1.518783 -2.802610 ESP Fit Center 8159 is at 3.398362 1.518783 -2.802610 ESP Fit Center 8160 is at 3.796220 1.663592 -2.802610 ESP Fit Center 8161 is at 4.332252 2.302410 -2.802610 ESP Fit Center 8162 is at 4.012244 2.719369 -2.942470 ESP Fit Center 8163 is at 3.901638 3.132159 -2.942470 ESP Fit Center 8164 is at 3.599455 3.434341 -2.942470 ESP Fit Center 8165 is at 3.186666 3.544948 -2.942470 ESP Fit Center 8166 is at 2.773877 3.434341 -2.942470 ESP Fit Center 8167 is at 2.471694 3.132159 -2.942470 ESP Fit Center 8168 is at 2.361088 2.719369 -2.942470 ESP Fit Center 8169 is at 2.471694 2.306580 -2.942470 ESP Fit Center 8170 is at 2.773877 2.004398 -2.942470 ESP Fit Center 8171 is at 3.186666 1.893791 -2.942470 ESP Fit Center 8172 is at 3.599455 2.004398 -2.942470 ESP Fit Center 8173 is at 3.901638 2.306580 -2.942470 ESP Fit Center 8174 is at 3.603336 2.719369 -3.027443 ESP Fit Center 8175 is at 3.395001 3.080216 -3.027443 ESP Fit Center 8176 is at 2.978331 3.080216 -3.027443 ESP Fit Center 8177 is at 2.769996 2.719369 -3.027443 ESP Fit Center 8178 is at 2.978331 2.358523 -3.027443 ESP Fit Center 8179 is at 3.395001 2.358523 -3.027443 ESP Fit Center 8180 is at 3.186666 2.719369 -3.055944 ESP Fit Center 8181 is at 1.237157 4.877079 1.389160 ESP Fit Center 8182 is at 0.845525 5.019622 1.389160 ESP Fit Center 8183 is at 0.428758 5.019622 1.389160 ESP Fit Center 8184 is at 1.339822 5.193933 1.120536 ESP Fit Center 8185 is at 0.947890 5.333226 1.120536 ESP Fit Center 8186 is at 0.532911 5.361611 1.120536 ESP Fit Center 8187 is at 0.125663 5.276984 1.120536 ESP Fit Center 8188 is at -0.243652 5.085621 1.120536 ESP Fit Center 8189 is at 1.348491 5.486914 0.793217 ESP Fit Center 8190 is at 0.949009 5.606511 0.793217 ESP Fit Center 8191 is at 0.532715 5.630757 0.793217 ESP Fit Center 8192 is at 0.122050 5.558346 0.793217 ESP Fit Center 8193 is at -0.260846 5.393181 0.793217 ESP Fit Center 8194 is at -0.595331 5.144166 0.793217 ESP Fit Center 8195 is at 1.634931 5.566044 0.419781 ESP Fit Center 8196 is at 1.253810 5.735730 0.419781 ESP Fit Center 8197 is at 0.845736 5.822469 0.419781 ESP Fit Center 8198 is at 0.428547 5.822469 0.419781 ESP Fit Center 8199 is at 0.020473 5.735730 0.419781 ESP Fit Center 8200 is at -0.360648 5.566044 0.419781 ESP Fit Center 8201 is at -0.698162 5.320826 0.419781 ESP Fit Center 8202 is at 1.814115 5.599287 0.014580 ESP Fit Center 8203 is at 1.447855 5.795057 0.014580 ESP Fit Center 8204 is at 1.050440 5.915611 0.014580 ESP Fit Center 8205 is at 0.637141 5.956318 0.014580 ESP Fit Center 8206 is at 0.223843 5.915611 0.014580 ESP Fit Center 8207 is at -0.173572 5.795057 0.014580 ESP Fit Center 8208 is at -0.539832 5.599287 0.014580 ESP Fit Center 8209 is at 1.890064 5.597305 -0.406815 ESP Fit Center 8210 is at 1.534438 5.802626 -0.406815 ESP Fit Center 8211 is at 1.146381 5.936934 -0.406815 ESP Fit Center 8212 is at 0.739918 5.995375 -0.406815 ESP Fit Center 8213 is at 0.329741 5.975836 -0.406815 ESP Fit Center 8214 is at -0.069325 5.879023 -0.406815 ESP Fit Center 8215 is at -0.442859 5.708436 -0.406815 ESP Fit Center 8216 is at -0.777358 5.470240 -0.406815 ESP Fit Center 8217 is at 1.814115 5.599287 -0.828210 ESP Fit Center 8218 is at 1.447855 5.795057 -0.828210 ESP Fit Center 8219 is at 1.050440 5.915611 -0.828210 ESP Fit Center 8220 is at 0.637141 5.956318 -0.828210 ESP Fit Center 8221 is at 0.223843 5.915611 -0.828210 ESP Fit Center 8222 is at -0.173572 5.795057 -0.828210 ESP Fit Center 8223 is at -0.539832 5.599287 -0.828210 ESP Fit Center 8224 is at 1.972445 5.320826 -1.233411 ESP Fit Center 8225 is at 1.634931 5.566044 -1.233411 ESP Fit Center 8226 is at 1.253810 5.735730 -1.233411 ESP Fit Center 8227 is at 0.845736 5.822469 -1.233411 ESP Fit Center 8228 is at 0.428547 5.822469 -1.233411 ESP Fit Center 8229 is at 0.020473 5.735730 -1.233411 ESP Fit Center 8230 is at -0.360648 5.566044 -1.233411 ESP Fit Center 8231 is at -0.698162 5.320826 -1.233411 ESP Fit Center 8232 is at 1.709623 5.278414 -1.606846 ESP Fit Center 8233 is at 1.348491 5.486914 -1.606846 ESP Fit Center 8234 is at 0.949009 5.606511 -1.606846 ESP Fit Center 8235 is at 0.532715 5.630757 -1.606846 ESP Fit Center 8236 is at 0.122050 5.558346 -1.606846 ESP Fit Center 8237 is at -0.260846 5.393181 -1.606846 ESP Fit Center 8238 is at -0.595331 5.144166 -1.606846 ESP Fit Center 8239 is at 1.679639 4.954064 -1.934165 ESP Fit Center 8240 is at 1.339822 5.193933 -1.934165 ESP Fit Center 8241 is at 0.947890 5.333226 -1.934165 ESP Fit Center 8242 is at 0.532911 5.361611 -1.934165 ESP Fit Center 8243 is at 0.125663 5.276984 -1.934165 ESP Fit Center 8244 is at -0.243652 5.085621 -1.934165 ESP Fit Center 8245 is at -0.547642 4.801714 -1.934165 ESP Fit Center 8246 is at 1.556419 4.609187 -2.202789 ESP Fit Center 8247 is at 1.237157 4.877079 -2.202789 ESP Fit Center 8248 is at 0.845525 5.019622 -2.202789 ESP Fit Center 8249 is at 0.428758 5.019622 -2.202789 ESP Fit Center 8250 is at 0.037126 4.877079 -2.202789 ESP Fit Center 8251 is at -0.282136 4.609187 -2.202789 ESP Fit Center 8252 is at 1.352995 4.251119 -2.402395 ESP Fit Center 8253 is at 1.050440 4.553675 -2.402395 ESP Fit Center 8254 is at 0.637141 4.664418 -2.402395 ESP Fit Center 8255 is at 0.223843 4.553675 -2.402395 ESP Fit Center 8256 is at -1.738484 3.988030 1.719571 ESP Fit Center 8257 is at -1.527501 4.353462 1.540560 ESP Fit Center 8258 is at -1.949466 4.353462 1.540560 ESP Fit Center 8259 is at -2.345984 4.209142 1.540560 ESP Fit Center 8260 is at -1.019874 4.543774 1.297606 ESP Fit Center 8261 is at -1.420691 4.686225 1.297606 ESP Fit Center 8262 is at -1.845077 4.715253 1.297606 ESP Fit Center 8263 is at -2.261557 4.628708 1.297606 ESP Fit Center 8264 is at -2.639243 4.433007 1.297606 ESP Fit Center 8265 is at -0.930814 4.834064 0.998092 ESP Fit Center 8266 is at -1.324264 4.971738 0.998092 ESP Fit Center 8267 is at -1.738484 5.018409 0.998092 ESP Fit Center 8268 is at -2.152704 4.971738 0.998092 ESP Fit Center 8269 is at -2.546153 4.834064 0.998092 ESP Fit Center 8270 is at -2.899103 4.612291 0.998092 ESP Fit Center 8271 is at -0.933149 5.101172 0.651118 ESP Fit Center 8272 is at -1.327928 5.220926 0.651118 ESP Fit Center 8273 is at -1.738484 5.261363 0.651118 ESP Fit Center 8274 is at -2.149040 5.220926 0.651118 ESP Fit Center 8275 is at -2.543819 5.101172 0.651118 ESP Fit Center 8276 is at -2.907649 4.906700 0.651118 ESP Fit Center 8277 is at -3.226549 4.644986 0.651118 ESP Fit Center 8278 is at -1.113587 5.353205 0.267227 ESP Fit Center 8279 is at -1.527793 5.430633 0.267227 ESP Fit Center 8280 is at -1.949174 5.430633 0.267227 ESP Fit Center 8281 is at -2.363380 5.353205 0.267227 ESP Fit Center 8282 is at -2.756306 5.200984 0.267227 ESP Fit Center 8283 is at -3.114572 4.979156 0.267227 ESP Fit Center 8284 is at -3.425976 4.695273 0.267227 ESP Fit Center 8285 is at -0.920001 5.405683 -0.141917 ESP Fit Center 8286 is at -1.322929 5.513647 -0.141917 ESP Fit Center 8287 is at -1.738484 5.550004 -0.141917 ESP Fit Center 8288 is at -2.154038 5.513647 -0.141917 ESP Fit Center 8289 is at -2.556966 5.405683 -0.141917 ESP Fit Center 8290 is at -2.935025 5.229391 -0.141917 ESP Fit Center 8291 is at -3.276728 4.990129 -0.141917 ESP Fit Center 8292 is at -3.571692 4.695165 -0.141917 ESP Fit Center 8293 is at -1.226533 5.532380 -0.563882 ESP Fit Center 8294 is at -1.635352 5.584731 -0.563882 ESP Fit Center 8295 is at -2.047137 5.567239 -0.563882 ESP Fit Center 8296 is at -2.450043 5.480406 -0.563882 ESP Fit Center 8297 is at -2.832479 5.326731 -0.563882 ESP Fit Center 8298 is at -3.183442 5.110634 -0.563882 ESP Fit Center 8299 is at -3.492837 4.838332 -0.563882 ESP Fit Center 8300 is at -3.751762 4.517660 -0.563882 ESP Fit Center 8301 is at -3.952769 4.157841 -0.563882 ESP Fit Center 8302 is at -0.920001 5.405683 -0.985847 ESP Fit Center 8303 is at -1.322929 5.513647 -0.985847 ESP Fit Center 8304 is at -1.738484 5.550004 -0.985847 ESP Fit Center 8305 is at -2.154038 5.513647 -0.985847 ESP Fit Center 8306 is at -2.556966 5.405683 -0.985847 ESP Fit Center 8307 is at -2.935025 5.229391 -0.985847 ESP Fit Center 8308 is at -3.276728 4.990129 -0.985847 ESP Fit Center 8309 is at -3.571692 4.695165 -0.985847 ESP Fit Center 8310 is at -3.810954 4.353462 -0.985847 ESP Fit Center 8311 is at -0.720661 5.200984 -1.394991 ESP Fit Center 8312 is at -1.113587 5.353205 -1.394991 ESP Fit Center 8313 is at -1.527793 5.430633 -1.394991 ESP Fit Center 8314 is at -1.949174 5.430633 -1.394991 ESP Fit Center 8315 is at -2.363380 5.353205 -1.394991 ESP Fit Center 8316 is at -2.756306 5.200984 -1.394991 ESP Fit Center 8317 is at -3.114572 4.979156 -1.394991 ESP Fit Center 8318 is at -3.425976 4.695273 -1.394991 ESP Fit Center 8319 is at -3.679915 4.359004 -1.394991 ESP Fit Center 8320 is at -3.867740 3.981799 -1.394991 ESP Fit Center 8321 is at -0.933149 5.101172 -1.778882 ESP Fit Center 8322 is at -1.327928 5.220926 -1.778882 ESP Fit Center 8323 is at -1.738484 5.261363 -1.778882 ESP Fit Center 8324 is at -2.149040 5.220926 -1.778882 ESP Fit Center 8325 is at -2.543819 5.101172 -1.778882 ESP Fit Center 8326 is at -2.907649 4.906700 -1.778882 ESP Fit Center 8327 is at -3.226549 4.644986 -1.778882 ESP Fit Center 8328 is at -3.488263 4.326086 -1.778882 ESP Fit Center 8329 is at -3.682734 3.962256 -1.778882 ESP Fit Center 8330 is at -3.802489 3.567477 -1.778882 ESP Fit Center 8331 is at -0.577865 4.612291 -2.125856 ESP Fit Center 8332 is at -0.930814 4.834064 -2.125856 ESP Fit Center 8333 is at -1.324264 4.971738 -2.125856 ESP Fit Center 8334 is at -1.738484 5.018409 -2.125856 ESP Fit Center 8335 is at -2.152704 4.971738 -2.125856 ESP Fit Center 8336 is at -2.546153 4.834064 -2.125856 ESP Fit Center 8337 is at -2.899103 4.612291 -2.125856 ESP Fit Center 8338 is at -3.193854 4.317540 -2.125856 ESP Fit Center 8339 is at -3.415627 3.964590 -2.125856 ESP Fit Center 8340 is at -3.553300 3.571141 -2.125856 ESP Fit Center 8341 is at -3.599972 3.156921 -2.125856 ESP Fit Center 8342 is at -3.553300 2.742701 -2.125856 ESP Fit Center 8343 is at -3.415627 2.349252 -2.125856 ESP Fit Center 8344 is at -0.672354 4.298468 -2.425370 ESP Fit Center 8345 is at -1.019874 4.543774 -2.425370 ESP Fit Center 8346 is at -1.420691 4.686225 -2.425370 ESP Fit Center 8347 is at -1.845077 4.715253 -2.425370 ESP Fit Center 8348 is at -2.261557 4.628708 -2.425370 ESP Fit Center 8349 is at -2.639243 4.433007 -2.425370 ESP Fit Center 8350 is at -2.950125 4.142664 -2.425370 ESP Fit Center 8351 is at -3.171144 3.779213 -2.425370 ESP Fit Center 8352 is at -3.285909 3.369610 -2.425370 ESP Fit Center 8353 is at -3.285909 2.944232 -2.425370 ESP Fit Center 8354 is at -3.171144 2.534629 -2.425370 ESP Fit Center 8355 is at -2.950125 2.171178 -2.425370 ESP Fit Center 8356 is at -2.639243 1.880835 -2.425370 ESP Fit Center 8357 is at -0.807740 3.937908 -2.668324 ESP Fit Center 8358 is at -1.130984 4.209142 -2.668324 ESP Fit Center 8359 is at -1.527501 4.353462 -2.668324 ESP Fit Center 8360 is at -1.949466 4.353462 -2.668324 ESP Fit Center 8361 is at -2.345984 4.209142 -2.668324 ESP Fit Center 8362 is at -2.669228 3.937908 -2.668324 ESP Fit Center 8363 is at -2.880210 3.572475 -2.668324 ESP Fit Center 8364 is at -2.953484 3.156921 -2.668324 ESP Fit Center 8365 is at -2.880210 2.741366 -2.668324 ESP Fit Center 8366 is at -2.669228 2.375934 -2.668324 ESP Fit Center 8367 is at -2.345984 2.104700 -2.668324 ESP Fit Center 8368 is at -1.018722 3.572475 -2.847335 ESP Fit Center 8369 is at -1.322929 3.876682 -2.847335 ESP Fit Center 8370 is at -1.738484 3.988030 -2.847335 ESP Fit Center 8371 is at -2.154038 3.876682 -2.847335 ESP Fit Center 8372 is at -2.458245 3.572475 -2.847335 ESP Fit Center 8373 is at -2.569593 3.156921 -2.847335 ESP Fit Center 8374 is at -2.458245 2.741366 -2.847335 ESP Fit Center 8375 is at -2.154038 2.437159 -2.847335 ESP Fit Center 8376 is at -1.738484 2.325812 -2.847335 ESP Fit Center 8377 is at -1.316519 3.156921 -2.956965 ESP Fit Center 8378 is at -1.527501 3.522353 -2.956965 ESP Fit Center 8379 is at -1.949466 3.522353 -2.956965 ESP Fit Center 8380 is at -2.160449 3.156921 -2.956965 ESP Fit Center 8381 is at -1.949466 2.791488 -2.956965 ESP Fit Center 8382 is at -1.527501 2.791488 -2.956965 ESP Fit Center 8383 is at -1.738484 3.156921 -2.993882 ESP Fit Center 8384 is at 3.722936 0.276654 3.170098 ESP Fit Center 8385 is at 3.934123 0.745214 3.071192 ESP Fit Center 8386 is at 3.516950 0.633433 3.071192 ESP Fit Center 8387 is at 3.211558 0.328041 3.071192 ESP Fit Center 8388 is at 3.099777 -0.089132 3.071192 ESP Fit Center 8389 is at 4.547010 0.972420 2.909057 ESP Fit Center 8390 is at 4.146976 1.118020 2.909057 ESP Fit Center 8391 is at 3.721270 1.118020 2.909057 ESP Fit Center 8392 is at 3.321236 0.972420 2.909057 ESP Fit Center 8393 is at 2.995125 0.698780 2.909057 ESP Fit Center 8394 is at 4.727633 1.285268 2.687686 ESP Fit Center 8395 is at 4.344874 1.443812 2.687686 ESP Fit Center 8396 is at 2.811930 1.033061 2.687686 ESP Fit Center 8397 is at 4.762489 1.630987 2.412528 ESP Fit Center 8398 is at 2.237170 -1.576653 2.970447 ESP Fit Center 8399 is at 2.444559 -1.217444 2.936078 ESP Fit Center 8400 is at 2.029781 -1.217444 2.936078 ESP Fit Center 8401 is at 1.822392 -1.576653 2.936078 ESP Fit Center 8402 is at 2.029781 -1.935862 2.936078 ESP Fit Center 8403 is at 2.444559 -1.935862 2.936078 ESP Fit Center 8404 is at 1.528551 -1.167532 2.833907 ESP Fit Center 8405 is at 1.418927 -1.576653 2.833907 ESP Fit Center 8406 is at 1.528551 -1.985774 2.833907 ESP Fit Center 8407 is at 1.828049 -2.285272 2.833907 ESP Fit Center 8408 is at 2.237170 -2.394896 2.833907 ESP Fit Center 8409 is at 1.110114 -1.166438 2.666721 ESP Fit Center 8410 is at 1.037782 -1.576653 2.666721 ESP Fit Center 8411 is at 1.110114 -1.986868 2.666721 ESP Fit Center 8412 is at 1.318386 -2.347604 2.666721 ESP Fit Center 8413 is at 1.637476 -2.615353 2.666721 ESP Fit Center 8414 is at 2.028898 -2.757819 2.666721 ESP Fit Center 8415 is at 2.445441 -2.757819 2.666721 ESP Fit Center 8416 is at 0.703770 -1.365892 2.439081 ESP Fit Center 8417 is at 0.703770 -1.787414 2.439081 ESP Fit Center 8418 is at 0.817496 -2.193305 2.439081 ESP Fit Center 8419 is at 1.036512 -2.553461 2.439081 ESP Fit Center 8420 is at 1.344575 -2.841172 2.439081 ESP Fit Center 8421 is at 1.718838 -3.035100 2.439081 ESP Fit Center 8422 is at 2.131543 -3.120861 2.439081 ESP Fit Center 8423 is at 2.552082 -3.092095 2.439081 ESP Fit Center 8424 is at 0.494957 -2.210767 2.157197 ESP Fit Center 8425 is at 0.688155 -2.595456 2.157197 ESP Fit Center 8426 is at 0.964861 -2.925221 2.157197 ESP Fit Center 8427 is at 1.310158 -3.182285 2.157197 ESP Fit Center 8428 is at 1.705430 -3.352789 2.157197 ESP Fit Center 8429 is at 2.129368 -3.427541 2.157197 ESP Fit Center 8430 is at 2.559118 -3.402511 2.157197 ESP Fit Center 8431 is at 0.392596 -2.600475 1.828757 ESP Fit Center 8432 is at 0.636449 -2.950827 1.828757 ESP Fit Center 8433 is at 0.945835 -3.244921 1.828757 ESP Fit Center 8434 is at 1.308088 -3.470715 1.828757 ESP Fit Center 8435 is at 1.708378 -3.618966 1.828757 ESP Fit Center 8436 is at 2.130317 -3.683605 1.828757 ESP Fit Center 8437 is at 2.556631 -3.661985 1.828757 ESP Fit Center 8438 is at 2.969866 -3.554991 1.828757 ESP Fit Center 8439 is at 0.275082 -2.791526 1.462720 ESP Fit Center 8440 is at 0.531723 -3.131373 1.462720 ESP Fit Center 8441 is at 0.846441 -3.418276 1.462720 ESP Fit Center 8442 is at 1.208518 -3.642465 1.462720 ESP Fit Center 8443 is at 1.605624 -3.796305 1.462720 ESP Fit Center 8444 is at 2.024238 -3.874557 1.462720 ESP Fit Center 8445 is at 2.450102 -3.874557 1.462720 ESP Fit Center 8446 is at 2.868715 -3.796305 1.462720 ESP Fit Center 8447 is at 0.365809 -3.146912 1.069071 ESP Fit Center 8448 is at 0.666911 -3.448014 1.069071 ESP Fit Center 8449 is at 1.015726 -3.692257 1.069071 ESP Fit Center 8450 is at 1.401653 -3.872218 1.069071 ESP Fit Center 8451 is at 1.812967 -3.982429 1.069071 ESP Fit Center 8452 is at 2.237170 -4.019542 1.069071 ESP Fit Center 8453 is at 2.661373 -3.982429 1.069071 ESP Fit Center 8454 is at 0.424054 -3.314383 0.658547 ESP Fit Center 8455 is at 0.743812 -3.595806 0.658547 ESP Fit Center 8456 is at 1.106531 -3.819141 0.658547 ESP Fit Center 8457 is at 1.501777 -3.977963 0.658547 ESP Fit Center 8458 is at 1.918178 -4.067705 0.658547 ESP Fit Center 8459 is at 2.343756 -4.085783 0.658547 ESP Fit Center 8460 is at 0.424054 -3.314383 0.242347 ESP Fit Center 8461 is at 0.743812 -3.595806 0.242347 ESP Fit Center 8462 is at 1.106531 -3.819141 0.242347 ESP Fit Center 8463 is at 1.501777 -3.977963 0.242347 ESP Fit Center 8464 is at 1.918178 -4.067705 0.242347 ESP Fit Center 8465 is at 2.343756 -4.085783 0.242347 ESP Fit Center 8466 is at 0.666911 -3.448014 -0.168176 ESP Fit Center 8467 is at 1.015726 -3.692257 -0.168176 ESP Fit Center 8468 is at 1.401653 -3.872218 -0.168176 ESP Fit Center 8469 is at 1.812967 -3.982429 -0.168176 ESP Fit Center 8470 is at 2.237170 -4.019542 -0.168176 ESP Fit Center 8471 is at 0.531723 -3.131373 -0.561825 ESP Fit Center 8472 is at 0.846441 -3.418276 -0.561825 ESP Fit Center 8473 is at 1.208518 -3.642465 -0.561825 ESP Fit Center 8474 is at 1.605624 -3.796305 -0.561825 ESP Fit Center 8475 is at 2.024238 -3.874557 -0.561825 ESP Fit Center 8476 is at 2.450102 -3.874557 -0.561825 ESP Fit Center 8477 is at 0.945835 -3.244921 -0.927862 ESP Fit Center 8478 is at 1.308088 -3.470715 -0.927862 ESP Fit Center 8479 is at 1.708378 -3.618966 -0.927862 ESP Fit Center 8480 is at 2.130317 -3.683605 -0.927862 ESP Fit Center 8481 is at 0.964861 -2.925221 -1.256302 ESP Fit Center 8482 is at 1.310158 -3.182285 -1.256302 ESP Fit Center 8483 is at 1.705430 -3.352789 -1.256302 ESP Fit Center 8484 is at 2.129368 -3.427541 -1.256302 ESP Fit Center 8485 is at 2.559118 -3.402511 -1.256302 ESP Fit Center 8486 is at 1.036512 -2.553461 -1.538187 ESP Fit Center 8487 is at 1.344575 -2.841172 -1.538187 ESP Fit Center 8488 is at 1.718838 -3.035100 -1.538187 ESP Fit Center 8489 is at 2.131543 -3.120861 -1.538187 ESP Fit Center 8490 is at 2.552082 -3.092095 -1.538187 ESP Fit Center 8491 is at 1.110114 -1.986868 -1.765827 ESP Fit Center 8492 is at 1.318386 -2.347604 -1.765827 ESP Fit Center 8493 is at 1.637476 -2.615353 -1.765827 ESP Fit Center 8494 is at 2.028898 -2.757819 -1.765827 ESP Fit Center 8495 is at 2.445441 -2.757819 -1.765827 ESP Fit Center 8496 is at 1.418927 -1.576653 -1.933012 ESP Fit Center 8497 is at 1.528551 -1.985774 -1.933012 ESP Fit Center 8498 is at 1.828049 -2.285272 -1.933012 ESP Fit Center 8499 is at 2.237170 -2.394896 -1.933012 ESP Fit Center 8500 is at 2.646291 -2.285272 -1.933012 ESP Fit Center 8501 is at 2.945789 -1.985774 -1.933012 ESP Fit Center 8502 is at 1.822392 -1.576653 -2.035183 ESP Fit Center 8503 is at 2.029781 -1.935862 -2.035183 ESP Fit Center 8504 is at 2.444559 -1.935862 -2.035183 ESP Fit Center 8505 is at 2.237170 -1.576653 -2.069553 ESP Fit Center 8506 is at 4.723402 0.842194 2.994242 ESP Fit Center 8507 is at 7.005961 -3.254191 2.341856 ESP Fit Center 8508 is at 7.271687 -2.931978 2.341856 ESP Fit Center 8509 is at 7.485114 -2.572979 2.341856 ESP Fit Center 8510 is at 3.134603 -3.561918 1.972308 ESP Fit Center 8511 is at 3.467008 -3.810754 1.972308 ESP Fit Center 8512 is at 3.831443 -4.009750 1.972308 ESP Fit Center 8513 is at 4.220488 -4.154857 1.972308 ESP Fit Center 8514 is at 4.626225 -4.243119 1.972308 ESP Fit Center 8515 is at 5.040392 -4.272741 1.972308 ESP Fit Center 8516 is at 5.454560 -4.243119 1.972308 ESP Fit Center 8517 is at 5.860296 -4.154857 1.972308 ESP Fit Center 8518 is at 6.249341 -4.009750 1.972308 ESP Fit Center 8519 is at 6.613776 -3.810754 1.972308 ESP Fit Center 8520 is at 6.946181 -3.561918 1.972308 ESP Fit Center 8521 is at 7.239790 -3.268310 1.972308 ESP Fit Center 8522 is at 7.488625 -2.935905 1.972308 ESP Fit Center 8523 is at 5.659441 -4.341547 1.582136 ESP Fit Center 8524 is at 6.059319 -4.229506 1.582136 ESP Fit Center 8525 is at 6.440217 -4.064059 1.582136 ESP Fit Center 8526 is at 6.795038 -3.848287 1.582136 ESP Fit Center 8527 is at 7.117174 -3.586211 1.582136 ESP Fit Center 8528 is at 7.400623 -3.282711 1.582136 ESP Fit Center 8529 is at 6.162841 -4.276891 1.178013 ESP Fit Center 8530 is at 6.541274 -4.101280 1.178013 ESP Fit Center 8531 is at 6.892923 -3.876796 1.178013 ESP Fit Center 8532 is at 7.211514 -3.607444 1.178013 ESP Fit Center 8533 is at 6.615392 -4.090501 0.766856 ESP Fit Center 8534 is at 6.957991 -3.861584 0.766856 ESP Fit Center 8535 is at 7.267779 -3.589907 0.766856 ESP Fit Center 8536 is at 6.892923 -3.876796 0.355698 ESP Fit Center 8537 is at 7.211514 -3.607444 0.355698 ESP Fit Center 8538 is at 7.117174 -3.586211 -0.048424 ESP Fit Center 8539 is at 6.946181 -3.561918 -0.438597 ESP Fit Center 8540 is at 7.804030 -2.032909 2.531223 ESP Fit Center 8541 is at 7.510203 -2.630835 2.256065 ESP Fit Center 8542 is at 7.872196 -2.403379 2.256065 ESP Fit Center 8543 is at 8.174501 -2.101075 2.256065 ESP Fit Center 8544 is at 7.589247 -2.897667 1.933897 ESP Fit Center 8545 is at 7.948882 -2.690032 1.933897 ESP Fit Center 8546 is at 8.262722 -2.418087 1.933897 ESP Fit Center 8547 is at 8.519426 -2.091662 1.933897 ESP Fit Center 8548 is at 8.709714 -1.722555 1.933897 ESP Fit Center 8549 is at 7.504641 -3.171351 1.572651 ESP Fit Center 8550 is at 7.884696 -2.994128 1.572651 ESP Fit Center 8551 is at 8.228202 -2.753603 1.572651 ESP Fit Center 8552 is at 8.524724 -2.457081 1.572651 ESP Fit Center 8553 is at 8.765250 -2.113575 1.572651 ESP Fit Center 8554 is at 8.942472 -1.733520 1.572651 ESP Fit Center 8555 is at 7.713332 -3.262287 1.181223 ESP Fit Center 8556 is at 8.086319 -3.060436 1.181223 ESP Fit Center 8557 is at 8.420996 -2.799946 1.181223 ESP Fit Center 8558 is at 8.708234 -2.487924 1.181223 ESP Fit Center 8559 is at 8.940196 -2.132879 1.181223 ESP Fit Center 8560 is at 9.110556 -1.744496 1.181223 ESP Fit Center 8561 is at 9.214667 -1.333371 1.181223 ESP Fit Center 8562 is at 7.505911 -3.446954 0.769250 ESP Fit Center 8563 is at 7.892520 -3.286815 0.769250 ESP Fit Center 8564 is at 8.249318 -3.068169 0.769250 ESP Fit Center 8565 is at 8.567520 -2.796399 0.769250 ESP Fit Center 8566 is at 8.839290 -2.478197 0.769250 ESP Fit Center 8567 is at 7.594483 -3.451794 0.346877 ESP Fit Center 8568 is at 7.971681 -3.282699 0.346877 ESP Fit Center 8569 is at 8.318646 -3.058007 0.346877 ESP Fit Center 8570 is at 7.505911 -3.446954 -0.075496 ESP Fit Center 8571 is at 7.892520 -3.286815 -0.075496 ESP Fit Center 8572 is at 8.249318 -3.068169 -0.075496 ESP Fit Center 8573 is at 7.312208 -3.399993 -0.487469 ESP Fit Center 8574 is at 7.713332 -3.262287 -0.487469 ESP Fit Center 8575 is at 3.356908 -3.926819 1.665001 ESP Fit Center 8576 is at 3.702204 -4.183882 1.665001 ESP Fit Center 8577 is at 4.097476 -4.354386 1.665001 ESP Fit Center 8578 is at 4.521414 -4.429138 1.665001 ESP Fit Center 8579 is at 4.951164 -4.404108 1.665001 ESP Fit Center 8580 is at 3.028495 -3.952425 1.336560 ESP Fit Center 8581 is at 3.337881 -4.246518 1.336560 ESP Fit Center 8582 is at 3.700135 -4.472312 1.336560 ESP Fit Center 8583 is at 4.100425 -4.620563 1.336560 ESP Fit Center 8584 is at 4.522364 -4.685202 1.336560 ESP Fit Center 8585 is at 4.948677 -4.663582 1.336560 ESP Fit Center 8586 is at 5.361912 -4.556588 1.336560 ESP Fit Center 8587 is at 2.923769 -4.132971 0.970524 ESP Fit Center 8588 is at 3.238487 -4.419874 0.970524 ESP Fit Center 8589 is at 3.600564 -4.644062 0.970524 ESP Fit Center 8590 is at 3.997671 -4.797902 0.970524 ESP Fit Center 8591 is at 4.416284 -4.876155 0.970524 ESP Fit Center 8592 is at 4.842148 -4.876155 0.970524 ESP Fit Center 8593 is at 5.260762 -4.797902 0.970524 ESP Fit Center 8594 is at 5.657868 -4.644062 0.970524 ESP Fit Center 8595 is at 6.019946 -4.419874 0.970524 ESP Fit Center 8596 is at 2.757855 -4.148509 0.576874 ESP Fit Center 8597 is at 3.058958 -4.449612 0.576874 ESP Fit Center 8598 is at 3.407772 -4.693854 0.576874 ESP Fit Center 8599 is at 3.793699 -4.873815 0.576874 ESP Fit Center 8600 is at 4.205013 -4.984026 0.576874 ESP Fit Center 8601 is at 4.629216 -5.021139 0.576874 ESP Fit Center 8602 is at 5.053419 -4.984026 0.576874 ESP Fit Center 8603 is at 5.464733 -4.873815 0.576874 ESP Fit Center 8604 is at 5.850661 -4.693854 0.576874 ESP Fit Center 8605 is at 6.199475 -4.449612 0.576874 ESP Fit Center 8606 is at 6.500578 -4.148509 0.576874 ESP Fit Center 8607 is at 2.816101 -4.315981 0.166351 ESP Fit Center 8608 is at 3.135859 -4.597403 0.166351 ESP Fit Center 8609 is at 3.498578 -4.820738 0.166351 ESP Fit Center 8610 is at 3.893823 -4.979561 0.166351 ESP Fit Center 8611 is at 4.310225 -5.069302 0.166351 ESP Fit Center 8612 is at 4.735803 -5.087380 0.166351 ESP Fit Center 8613 is at 5.158315 -5.033276 0.166351 ESP Fit Center 8614 is at 5.565605 -4.908544 0.166351 ESP Fit Center 8615 is at 5.945958 -4.716775 0.166351 ESP Fit Center 8616 is at 6.288430 -4.463483 0.166351 ESP Fit Center 8617 is at 6.583170 -4.155958 0.166351 ESP Fit Center 8618 is at 2.548503 -3.984567 -0.249849 ESP Fit Center 8619 is at 2.816101 -4.315981 -0.249849 ESP Fit Center 8620 is at 3.135859 -4.597403 -0.249849 ESP Fit Center 8621 is at 3.498578 -4.820738 -0.249849 ESP Fit Center 8622 is at 3.893823 -4.979561 -0.249849 ESP Fit Center 8623 is at 4.310225 -5.069302 -0.249849 ESP Fit Center 8624 is at 4.735803 -5.087380 -0.249849 ESP Fit Center 8625 is at 5.158315 -5.033276 -0.249849 ESP Fit Center 8626 is at 5.565605 -4.908544 -0.249849 ESP Fit Center 8627 is at 5.945958 -4.716775 -0.249849 ESP Fit Center 8628 is at 6.288430 -4.463483 -0.249849 ESP Fit Center 8629 is at 6.583170 -4.155958 -0.249849 ESP Fit Center 8630 is at 6.821698 -3.803044 -0.249849 ESP Fit Center 8631 is at 2.757855 -4.148509 -0.660372 ESP Fit Center 8632 is at 3.058958 -4.449612 -0.660372 ESP Fit Center 8633 is at 3.407772 -4.693854 -0.660372 ESP Fit Center 8634 is at 3.793699 -4.873815 -0.660372 ESP Fit Center 8635 is at 4.205013 -4.984026 -0.660372 ESP Fit Center 8636 is at 4.629216 -5.021139 -0.660372 ESP Fit Center 8637 is at 5.053419 -4.984026 -0.660372 ESP Fit Center 8638 is at 5.464733 -4.873815 -0.660372 ESP Fit Center 8639 is at 5.850661 -4.693854 -0.660372 ESP Fit Center 8640 is at 6.199475 -4.449612 -0.660372 ESP Fit Center 8641 is at 6.500578 -4.148509 -0.660372 ESP Fit Center 8642 is at 6.744820 -3.799695 -0.660372 ESP Fit Center 8643 is at 2.667129 -3.793124 -1.054021 ESP Fit Center 8644 is at 2.923769 -4.132971 -1.054021 ESP Fit Center 8645 is at 3.238487 -4.419874 -1.054021 ESP Fit Center 8646 is at 3.600564 -4.644062 -1.054021 ESP Fit Center 8647 is at 3.997671 -4.797902 -1.054021 ESP Fit Center 8648 is at 4.416284 -4.876155 -1.054021 ESP Fit Center 8649 is at 4.842148 -4.876155 -1.054021 ESP Fit Center 8650 is at 5.260762 -4.797902 -1.054021 ESP Fit Center 8651 is at 5.657868 -4.644062 -1.054021 ESP Fit Center 8652 is at 6.019946 -4.419874 -1.054021 ESP Fit Center 8653 is at 6.334663 -4.132971 -1.054021 ESP Fit Center 8654 is at 6.591304 -3.793124 -1.054021 ESP Fit Center 8655 is at 2.784643 -3.602072 -1.420058 ESP Fit Center 8656 is at 3.028495 -3.952425 -1.420058 ESP Fit Center 8657 is at 3.337881 -4.246518 -1.420058 ESP Fit Center 8658 is at 3.700135 -4.472312 -1.420058 ESP Fit Center 8659 is at 4.100425 -4.620563 -1.420058 ESP Fit Center 8660 is at 4.522364 -4.685202 -1.420058 ESP Fit Center 8661 is at 4.948677 -4.663582 -1.420058 ESP Fit Center 8662 is at 5.361912 -4.556588 -1.420058 ESP Fit Center 8663 is at 5.745150 -4.368601 -1.420058 ESP Fit Center 8664 is at 6.082702 -4.107316 -1.420058 ESP Fit Center 8665 is at 2.787728 -2.793489 -1.748498 ESP Fit Center 8666 is at 2.887003 -3.212364 -1.748498 ESP Fit Center 8667 is at 3.080202 -3.597053 -1.748498 ESP Fit Center 8668 is at 3.356908 -3.926819 -1.748498 ESP Fit Center 8669 is at 3.702204 -4.183882 -1.748498 ESP Fit Center 8670 is at 4.097476 -4.354386 -1.748498 ESP Fit Center 8671 is at 4.521414 -4.429138 -1.748498 ESP Fit Center 8672 is at 4.951164 -4.404108 -1.748498 ESP Fit Center 8673 is at 5.363558 -4.280645 -1.748498 ESP Fit Center 8674 is at 5.736363 -4.065406 -1.748498 ESP Fit Center 8675 is at 3.428558 -1.601442 -2.030383 ESP Fit Center 8676 is at 3.209542 -1.961599 -2.030383 ESP Fit Center 8677 is at 3.095817 -2.367489 -2.030383 ESP Fit Center 8678 is at 3.095817 -2.789011 -2.030383 ESP Fit Center 8679 is at 3.209542 -3.194902 -2.030383 ESP Fit Center 8680 is at 3.428558 -3.555058 -2.030383 ESP Fit Center 8681 is at 3.736621 -3.842769 -2.030383 ESP Fit Center 8682 is at 4.110884 -4.036697 -2.030383 ESP Fit Center 8683 is at 4.523590 -4.122458 -2.030383 ESP Fit Center 8684 is at 4.944129 -4.093692 -2.030383 ESP Fit Center 8685 is at 5.341312 -3.952533 -2.030383 ESP Fit Center 8686 is at 5.685683 -3.709450 -2.030383 ESP Fit Center 8687 is at 3.710432 -1.807299 -2.258023 ESP Fit Center 8688 is at 3.502161 -2.168036 -2.258023 ESP Fit Center 8689 is at 3.429829 -2.578250 -2.258023 ESP Fit Center 8690 is at 3.502161 -2.988465 -2.258023 ESP Fit Center 8691 is at 3.710432 -3.349202 -2.258023 ESP Fit Center 8692 is at 4.029523 -3.616950 -2.258023 ESP Fit Center 8693 is at 4.420945 -3.759416 -2.258023 ESP Fit Center 8694 is at 4.837488 -3.759416 -2.258023 ESP Fit Center 8695 is at 5.228910 -3.616950 -2.258023 ESP Fit Center 8696 is at 4.220095 -1.869631 -2.425208 ESP Fit Center 8697 is at 3.920597 -2.169129 -2.425208 ESP Fit Center 8698 is at 3.810974 -2.578250 -2.425208 ESP Fit Center 8699 is at 3.920597 -2.987372 -2.425208 ESP Fit Center 8700 is at 4.220095 -3.286869 -2.425208 ESP Fit Center 8701 is at 4.629216 -3.396493 -2.425208 ESP Fit Center 8702 is at 5.038338 -3.286869 -2.425208 ESP Fit Center 8703 is at 4.421827 -2.219042 -2.527379 ESP Fit Center 8704 is at 4.214438 -2.578250 -2.527379 ESP Fit Center 8705 is at 4.421827 -2.937459 -2.527379 ESP Fit Center 8706 is at 4.836605 -2.937459 -2.527379 ESP Fit Center 8707 is at 4.629216 -2.578250 -2.561749 ESP Fit Center 8708 is at 5.002267 -1.716995 4.761257 ESP Fit Center 8709 is at 5.417045 -1.716995 4.726888 ESP Fit Center 8710 is at 5.209656 -1.357787 4.726888 ESP Fit Center 8711 is at 4.794877 -1.357787 4.726888 ESP Fit Center 8712 is at 4.587488 -1.716995 4.726888 ESP Fit Center 8713 is at 4.794877 -2.076204 4.726888 ESP Fit Center 8714 is at 5.209656 -2.076204 4.726888 ESP Fit Center 8715 is at 5.820509 -1.716995 4.624717 ESP Fit Center 8716 is at 5.710886 -1.307874 4.624717 ESP Fit Center 8717 is at 5.411388 -1.008376 4.624717 ESP Fit Center 8718 is at 5.002267 -0.898753 4.624717 ESP Fit Center 8719 is at 4.593145 -1.008376 4.624717 ESP Fit Center 8720 is at 4.293648 -1.307874 4.624717 ESP Fit Center 8721 is at 4.184024 -1.716995 4.624717 ESP Fit Center 8722 is at 4.293648 -2.126117 4.624717 ESP Fit Center 8723 is at 4.593145 -2.425614 4.624717 ESP Fit Center 8724 is at 5.002267 -2.535238 4.624717 ESP Fit Center 8725 is at 5.411388 -2.425614 4.624717 ESP Fit Center 8726 is at 5.710886 -2.126117 4.624717 ESP Fit Center 8727 is at 6.201654 -1.716995 4.457531 ESP Fit Center 8728 is at 6.129322 -1.306781 4.457531 ESP Fit Center 8729 is at 5.921051 -0.946044 4.457531 ESP Fit Center 8730 is at 5.601960 -0.678295 4.457531 ESP Fit Center 8731 is at 5.210538 -0.535829 4.457531 ESP Fit Center 8732 is at 4.793995 -0.535829 4.457531 ESP Fit Center 8733 is at 4.402573 -0.678295 4.457531 ESP Fit Center 8734 is at 4.083483 -0.946044 4.457531 ESP Fit Center 8735 is at 3.875211 -1.306781 4.457531 ESP Fit Center 8736 is at 3.802879 -1.716995 4.457531 ESP Fit Center 8737 is at 3.875211 -2.127210 4.457531 ESP Fit Center 8738 is at 4.083483 -2.487947 4.457531 ESP Fit Center 8739 is at 4.402573 -2.755695 4.457531 ESP Fit Center 8740 is at 4.793995 -2.898161 4.457531 ESP Fit Center 8741 is at 5.210538 -2.898161 4.457531 ESP Fit Center 8742 is at 5.601960 -2.755695 4.457531 ESP Fit Center 8743 is at 5.921051 -2.487947 4.457531 ESP Fit Center 8744 is at 6.129322 -2.127210 4.457531 ESP Fit Center 8745 is at 6.550083 -1.716995 4.229891 ESP Fit Center 8746 is at 6.492685 -1.299400 4.229891 ESP Fit Center 8747 is at 6.324751 -0.912775 4.229891 ESP Fit Center 8748 is at 6.058733 -0.585796 4.229891 ESP Fit Center 8749 is at 5.714363 -0.342712 4.229891 ESP Fit Center 8750 is at 5.317179 -0.201553 4.229891 ESP Fit Center 8751 is at 4.896640 -0.172788 4.229891 ESP Fit Center 8752 is at 4.483935 -0.258549 4.229891 ESP Fit Center 8753 is at 4.109672 -0.452476 4.229891 ESP Fit Center 8754 is at 3.801608 -0.740187 4.229891 ESP Fit Center 8755 is at 3.582592 -1.100344 4.229891 ESP Fit Center 8756 is at 3.468867 -1.506234 4.229891 ESP Fit Center 8757 is at 3.468867 -1.927756 4.229891 ESP Fit Center 8758 is at 3.582592 -2.333647 4.229891 ESP Fit Center 8759 is at 3.801608 -2.693803 4.229891 ESP Fit Center 8760 is at 4.109672 -2.981514 4.229891 ESP Fit Center 8761 is at 4.483935 -3.175442 4.229891 ESP Fit Center 8762 is at 4.896640 -3.261203 4.229891 ESP Fit Center 8763 is at 5.317179 -3.232437 4.229891 ESP Fit Center 8764 is at 5.714363 -3.091278 4.229891 ESP Fit Center 8765 is at 6.058733 -2.848195 4.229891 ESP Fit Center 8766 is at 6.324751 -2.521216 4.229891 ESP Fit Center 8767 is at 6.492685 -2.134591 4.229891 ESP Fit Center 8768 is at 6.856291 -1.716995 3.948007 ESP Fit Center 8769 is at 6.806315 -1.289428 3.948007 ESP Fit Center 8770 is at 5.324215 0.108862 3.948007 ESP Fit Center 8771 is at 4.894465 0.133892 3.948007 ESP Fit Center 8772 is at 4.470526 0.059141 3.948007 ESP Fit Center 8773 is at 4.075254 -0.111363 3.948007 ESP Fit Center 8774 is at 3.729958 -0.368427 3.948007 ESP Fit Center 8775 is at 3.453252 -0.698192 3.948007 ESP Fit Center 8776 is at 3.260054 -1.082882 3.948007 ESP Fit Center 8777 is at 3.160779 -1.501756 3.948007 ESP Fit Center 8778 is at 3.160779 -1.932234 3.948007 ESP Fit Center 8779 is at 3.260054 -2.351109 3.948007 ESP Fit Center 8780 is at 3.453252 -2.735798 3.948007 ESP Fit Center 8781 is at 3.729958 -3.065564 3.948007 ESP Fit Center 8782 is at 4.075254 -3.322627 3.948007 ESP Fit Center 8783 is at 4.470526 -3.493131 3.948007 ESP Fit Center 8784 is at 4.894465 -3.567883 3.948007 ESP Fit Center 8785 is at 5.324215 -3.542853 3.948007 ESP Fit Center 8786 is at 5.736608 -3.419390 3.948007 ESP Fit Center 8787 is at 6.109413 -3.204151 3.948007 ESP Fit Center 8788 is at 6.422532 -2.908739 3.948007 ESP Fit Center 8789 is at 6.659083 -2.549080 3.948007 ESP Fit Center 8790 is at 6.806315 -2.144563 3.948007 ESP Fit Center 8791 is at 7.111926 -1.716995 3.619567 ESP Fit Center 8792 is at 4.895414 0.389957 3.619567 ESP Fit Center 8793 is at 4.473475 0.325318 3.619567 ESP Fit Center 8794 is at 4.073185 0.177067 3.619567 ESP Fit Center 8795 is at 3.710931 -0.048728 3.619567 ESP Fit Center 8796 is at 3.401545 -0.342821 3.619567 ESP Fit Center 8797 is at 3.157693 -0.693173 3.619567 ESP Fit Center 8798 is at 2.989358 -1.085441 3.619567 ESP Fit Center 8799 is at 2.903431 -1.503565 3.619567 ESP Fit Center 8800 is at 2.903431 -1.930426 3.619567 ESP Fit Center 8801 is at 2.989358 -2.348550 3.619567 ESP Fit Center 8802 is at 3.157693 -2.740817 3.619567 ESP Fit Center 8803 is at 3.401545 -3.091169 3.619567 ESP Fit Center 8804 is at 3.710931 -3.385263 3.619567 ESP Fit Center 8805 is at 4.073185 -3.611057 3.619567 ESP Fit Center 8806 is at 4.473475 -3.759308 3.619567 ESP Fit Center 8807 is at 4.895414 -3.823947 3.619567 ESP Fit Center 8808 is at 5.321728 -3.802327 3.619567 ESP Fit Center 8809 is at 5.734962 -3.695333 3.619567 ESP Fit Center 8810 is at 6.118201 -3.507346 3.619567 ESP Fit Center 8811 is at 6.455752 -3.246061 3.619567 ESP Fit Center 8812 is at 6.733798 -2.922177 3.619567 ESP Fit Center 8813 is at 6.940955 -2.548952 3.619567 ESP Fit Center 8814 is at 7.068741 -2.141667 3.619567 ESP Fit Center 8815 is at 4.789334 0.580909 3.253530 ESP Fit Center 8816 is at 4.370721 0.502657 3.253530 ESP Fit Center 8817 is at 3.973614 0.348817 3.253530 ESP Fit Center 8818 is at 3.611537 0.124628 3.253530 ESP Fit Center 8819 is at 3.296820 -0.162275 3.253530 ESP Fit Center 8820 is at 3.040179 -0.502122 3.253530 ESP Fit Center 8821 is at 2.850355 -0.883340 3.253530 ESP Fit Center 8822 is at 2.733812 -1.292948 3.253530 ESP Fit Center 8823 is at 2.694518 -1.716995 3.253530 ESP Fit Center 8824 is at 2.733812 -2.141043 3.253530 ESP Fit Center 8825 is at 2.850355 -2.550650 3.253530 ESP Fit Center 8826 is at 3.040179 -2.931868 3.253530 ESP Fit Center 8827 is at 3.296820 -3.271716 3.253530 ESP Fit Center 8828 is at 3.611537 -3.558619 3.253530 ESP Fit Center 8829 is at 3.973614 -3.782807 3.253530 ESP Fit Center 8830 is at 4.370721 -3.936647 3.253530 ESP Fit Center 8831 is at 4.789334 -4.014900 3.253530 ESP Fit Center 8832 is at 5.215199 -4.014900 3.253530 ESP Fit Center 8833 is at 5.633812 -3.936647 3.253530 ESP Fit Center 8834 is at 6.030919 -3.782807 3.253530 ESP Fit Center 8835 is at 6.392996 -3.558619 3.253530 ESP Fit Center 8836 is at 6.707714 -3.271716 3.253530 ESP Fit Center 8837 is at 6.964354 -2.931868 3.253530 ESP Fit Center 8838 is at 7.154178 -2.550650 3.253530 ESP Fit Center 8839 is at 7.270722 -2.141043 3.253530 ESP Fit Center 8840 is at 2.706702 -2.552512 2.859881 ESP Fit Center 8841 is at 2.886663 -2.938440 2.859881 ESP Fit Center 8842 is at 3.130905 -3.287254 2.859881 ESP Fit Center 8843 is at 3.432008 -3.588357 2.859881 ESP Fit Center 8844 is at 3.780822 -3.832599 2.859881 ESP Fit Center 8845 is at 4.166749 -4.012560 2.859881 ESP Fit Center 8846 is at 4.578063 -4.122771 2.859881 ESP Fit Center 8847 is at 5.002267 -4.159884 2.859881 ESP Fit Center 8848 is at 5.426470 -4.122771 2.859881 ESP Fit Center 8849 is at 5.837784 -4.012560 2.859881 ESP Fit Center 8850 is at 6.223711 -3.832599 2.859881 ESP Fit Center 8851 is at 6.572525 -3.588357 2.859881 ESP Fit Center 8852 is at 6.873628 -3.287254 2.859881 ESP Fit Center 8853 is at 7.117870 -2.938440 2.859881 ESP Fit Center 8854 is at 7.297831 -2.552512 2.859881 ESP Fit Center 8855 is at 7.408042 -2.141198 2.859881 ESP Fit Center 8856 is at 2.921553 -3.123312 2.449357 ESP Fit Center 8857 is at 3.189151 -3.454726 2.449357 ESP Fit Center 8858 is at 3.508909 -3.736148 2.449357 ESP Fit Center 8859 is at 3.871628 -3.959483 2.449357 ESP Fit Center 8860 is at 4.266874 -4.118306 2.449357 ESP Fit Center 8861 is at 4.683275 -4.208047 2.449357 ESP Fit Center 8862 is at 5.108853 -4.226125 2.449357 ESP Fit Center 8863 is at 5.531365 -4.172021 2.449357 ESP Fit Center 8864 is at 5.938656 -4.047289 2.449357 ESP Fit Center 8865 is at 6.319008 -3.855520 2.449357 ESP Fit Center 8866 is at 6.661480 -3.602228 2.449357 ESP Fit Center 8867 is at 6.956220 -3.294703 2.449357 ESP Fit Center 8868 is at 7.194748 -2.941789 2.449357 ESP Fit Center 8869 is at 7.841837 1.661581 3.344847 ESP Fit Center 8870 is at 7.459078 1.820125 3.344847 ESP Fit Center 8871 is at 8.957516 0.287182 3.069689 ESP Fit Center 8872 is at 8.909648 0.712016 3.069689 ESP Fit Center 8873 is at 8.768446 1.115547 3.069689 ESP Fit Center 8874 is at 8.540991 1.477541 3.069689 ESP Fit Center 8875 is at 8.238687 1.779845 3.069689 ESP Fit Center 8876 is at 7.876693 2.007301 3.069689 ESP Fit Center 8877 is at 7.473162 2.148503 3.069689 ESP Fit Center 8878 is at 7.048327 2.196370 3.069689 ESP Fit Center 8879 is at 6.623493 2.148503 3.069689 ESP Fit Center 8880 is at 6.219962 2.007301 3.069689 ESP Fit Center 8881 is at 5.857968 1.779845 3.069689 ESP Fit Center 8882 is at 8.909648 -0.137653 3.069689 ESP Fit Center 8883 is at 8.629213 1.794553 2.747521 ESP Fit Center 8884 is at 8.315372 2.066497 2.747521 ESP Fit Center 8885 is at 7.955737 2.274132 2.747521 ESP Fit Center 8886 is at 7.563306 2.409954 2.747521 ESP Fit Center 8887 is at 7.152263 2.469053 2.747521 ESP Fit Center 8888 is at 6.737462 2.449294 2.747521 ESP Fit Center 8889 is at 6.333898 2.351390 2.747521 ESP Fit Center 8890 is at 5.956154 2.178881 2.747521 ESP Fit Center 8891 is at 5.331315 1.637455 2.747521 ESP Fit Center 8892 is at 5.106803 1.288107 2.747521 ESP Fit Center 8893 is at 8.629213 -1.220190 2.747521 ESP Fit Center 8894 is at 8.885916 -0.893765 2.747521 ESP Fit Center 8895 is at 9.076204 -0.524658 2.747521 ESP Fit Center 8896 is at 9.193199 -0.126209 2.747521 ESP Fit Center 8897 is at 8.251186 2.370594 2.386275 ESP Fit Center 8898 is at 7.871131 2.547817 2.386275 ESP Fit Center 8899 is at 7.466076 2.656351 2.386275 ESP Fit Center 8900 is at 7.048327 2.692899 2.386275 ESP Fit Center 8901 is at 8.251186 -1.796231 2.386275 ESP Fit Center 8902 is at 8.594693 -1.555705 2.386275 ESP Fit Center 8903 is at 8.891214 -1.259184 2.386275 ESP Fit Center 8904 is at 9.131740 -0.915677 2.386275 ESP Fit Center 8905 is at 9.308962 -0.535622 2.386275 ESP Fit Center 8906 is at 8.079822 2.638752 1.994847 ESP Fit Center 8907 is at 7.678698 2.776459 1.994847 ESP Fit Center 8908 is at 7.260379 2.846264 1.994847 ESP Fit Center 8909 is at 8.787487 -1.602049 1.994847 ESP Fit Center 8910 is at 9.074724 -1.290026 1.994847 ESP Fit Center 8911 is at 9.306686 -0.934981 1.994847 ESP Fit Center 8912 is at 8.259010 2.663281 1.582874 ESP Fit Center 8913 is at 7.872401 2.823420 1.582874 ESP Fit Center 8914 is at 7.465500 2.921108 1.582874 ESP Fit Center 8915 is at 9.205780 -1.280300 1.582874 ESP Fit Center 8916 is at 7.960973 2.828260 1.160501 ESP Fit Center 8917 is at 7.562383 2.937794 1.160501 ESP Fit Center 8918 is at 9.256737 -1.266179 1.160501 ESP Fit Center 8919 is at 7.872401 2.823420 0.738128 ESP Fit Center 8920 is at 8.079822 2.638752 0.326155 ESP Fit Center 8921 is at 7.678698 2.776459 0.326155 ESP Fit Center 8922 is at 7.871131 2.547817 -0.065273 ESP Fit Center 8923 is at 9.291014 0.575340 2.773258 ESP Fit Center 8924 is at 9.218643 0.985775 2.773258 ESP Fit Center 8925 is at 9.010260 1.346706 2.773258 ESP Fit Center 8926 is at 9.218643 0.164905 2.773258 ESP Fit Center 8927 is at 9.618333 0.575340 2.504634 ESP Fit Center 8928 is at 9.561695 0.987414 2.504634 ESP Fit Center 8929 is at 9.395981 1.368927 2.504634 ESP Fit Center 8930 is at 9.133481 1.691583 2.504634 ESP Fit Center 8931 is at 8.793663 1.931452 2.504634 ESP Fit Center 8932 is at 9.395981 -0.218247 2.504634 ESP Fit Center 8933 is at 9.561695 0.163266 2.504634 ESP Fit Center 8934 is at 9.886957 0.575340 2.177315 ESP Fit Center 8935 is at 9.838546 0.989520 2.177315 ESP Fit Center 8936 is at 9.695924 1.381372 2.177315 ESP Fit Center 8937 is at 9.466779 1.729770 2.177315 ESP Fit Center 8938 is at 9.163464 2.015933 2.177315 ESP Fit Center 8939 is at 8.802332 2.224433 2.177315 ESP Fit Center 8940 is at 9.466779 -0.579090 2.177315 ESP Fit Center 8941 is at 9.695924 -0.230692 2.177315 ESP Fit Center 8942 is at 9.838546 0.161160 2.177315 ESP Fit Center 8943 is at 10.086562 0.575340 1.803880 ESP Fit Center 8944 is at 10.042954 0.990244 1.803880 ESP Fit Center 8945 is at 9.914035 1.387015 1.803880 ESP Fit Center 8946 is at 9.705441 1.748312 1.803880 ESP Fit Center 8947 is at 9.426286 2.058345 1.803880 ESP Fit Center 8948 is at 9.088772 2.303563 1.803880 ESP Fit Center 8949 is at 8.707651 2.473249 1.803880 ESP Fit Center 8950 is at 9.426286 -0.907665 1.803880 ESP Fit Center 8951 is at 9.705441 -0.597632 1.803880 ESP Fit Center 8952 is at 9.914035 -0.236335 1.803880 ESP Fit Center 8953 is at 10.042954 0.160436 1.803880 ESP Fit Center 8954 is at 10.209479 0.575340 1.398679 ESP Fit Center 8955 is at 10.168772 0.988638 1.398679 ESP Fit Center 8956 is at 10.048218 1.386053 1.398679 ESP Fit Center 8957 is at 9.852448 1.752313 1.398679 ESP Fit Center 8958 is at 9.588986 2.073343 1.398679 ESP Fit Center 8959 is at 9.267956 2.336805 1.398679 ESP Fit Center 8960 is at 8.901696 2.532575 1.398679 ESP Fit Center 8961 is at 8.504281 2.653130 1.398679 ESP Fit Center 8962 is at 9.588986 -0.922663 1.398679 ESP Fit Center 8963 is at 9.852448 -0.601633 1.398679 ESP Fit Center 8964 is at 10.048218 -0.235373 1.398679 ESP Fit Center 8965 is at 10.168772 0.162042 1.398679 ESP Fit Center 8966 is at 10.250983 0.575340 0.977283 ESP Fit Center 8967 is at 10.211949 0.984123 0.977283 ESP Fit Center 8968 is at 10.096257 1.378131 0.977283 ESP Fit Center 8969 is at 9.908090 1.743124 0.977283 ESP Fit Center 8970 is at 9.654248 2.065911 0.977283 ESP Fit Center 8971 is at 9.343905 2.334824 0.977283 ESP Fit Center 8972 is at 8.988279 2.540145 0.977283 ESP Fit Center 8973 is at 8.600222 2.674453 0.977283 ESP Fit Center 8974 is at 8.193759 2.732893 0.977283 ESP Fit Center 8975 is at 9.343905 -1.184144 0.977283 ESP Fit Center 8976 is at 9.654248 -0.915231 0.977283 ESP Fit Center 8977 is at 9.908090 -0.592444 0.977283 ESP Fit Center 8978 is at 10.096257 -0.227451 0.977283 ESP Fit Center 8979 is at 10.211949 0.166557 0.977283 ESP Fit Center 8980 is at 10.209479 0.575340 0.555888 ESP Fit Center 8981 is at 10.168772 0.988638 0.555888 ESP Fit Center 8982 is at 10.048218 1.386053 0.555888 ESP Fit Center 8983 is at 9.852448 1.752313 0.555888 ESP Fit Center 8984 is at 9.588986 2.073343 0.555888 ESP Fit Center 8985 is at 9.267956 2.336805 0.555888 ESP Fit Center 8986 is at 8.901696 2.532575 0.555888 ESP Fit Center 8987 is at 8.504281 2.653130 0.555888 ESP Fit Center 8988 is at 10.048218 -0.235373 0.555888 ESP Fit Center 8989 is at 10.168772 0.162042 0.555888 ESP Fit Center 8990 is at 9.088772 2.303563 0.150687 ESP Fit Center 8991 is at 8.707651 2.473249 0.150687 ESP Fit Center 8992 is at 8.299577 2.559988 0.150687 ESP Fit Center 8993 is at 6.927914 0.043126 4.385316 ESP Fit Center 8994 is at 7.349309 0.043126 4.343812 ESP Fit Center 8995 is at 7.138612 0.408065 4.343812 ESP Fit Center 8996 is at 6.717217 0.408065 4.343812 ESP Fit Center 8997 is at 6.506519 0.043126 4.343812 ESP Fit Center 8998 is at 6.717217 -0.321813 4.343812 ESP Fit Center 8999 is at 7.138612 -0.321813 4.343812 ESP Fit Center 9000 is at 7.754510 0.043126 4.220896 ESP Fit Center 9001 is at 7.643767 0.456424 4.220896 ESP Fit Center 9002 is at 7.341212 0.758979 4.220896 ESP Fit Center 9003 is at 6.927914 0.869722 4.220896 ESP Fit Center 9004 is at 6.514616 0.758979 4.220896 ESP Fit Center 9005 is at 6.212061 0.456424 4.220896 ESP Fit Center 9006 is at 6.101318 0.043126 4.220896 ESP Fit Center 9007 is at 6.212061 -0.370172 4.220896 ESP Fit Center 9008 is at 6.514616 -0.672728 4.220896 ESP Fit Center 9009 is at 6.927914 -0.783471 4.220896 ESP Fit Center 9010 is at 7.341212 -0.672728 4.220896 ESP Fit Center 9011 is at 7.643767 -0.370172 4.220896 ESP Fit Center 9012 is at 8.127946 0.043126 4.021290 ESP Fit Center 9013 is at 8.055575 0.453561 4.021290 ESP Fit Center 9014 is at 7.847192 0.814491 4.021290 ESP Fit Center 9015 is at 7.527930 1.082384 4.021290 ESP Fit Center 9016 is at 7.136297 1.224926 4.021290 ESP Fit Center 9017 is at 6.719531 1.224926 4.021290 ESP Fit Center 9018 is at 6.327898 1.082384 4.021290 ESP Fit Center 9019 is at 6.008636 0.814491 4.021290 ESP Fit Center 9020 is at 5.800253 0.453561 4.021290 ESP Fit Center 9021 is at 5.727882 0.043126 4.021290 ESP Fit Center 9022 is at 6.719531 -1.138675 4.021290 ESP Fit Center 9023 is at 7.136297 -1.138675 4.021290 ESP Fit Center 9024 is at 7.527930 -0.996132 4.021290 ESP Fit Center 9025 is at 7.847192 -0.728240 4.021290 ESP Fit Center 9026 is at 8.055575 -0.367309 4.021290 ESP Fit Center 9027 is at 8.455265 0.043126 3.752666 ESP Fit Center 9028 is at 8.398626 0.455200 3.752666 ESP Fit Center 9029 is at 8.232912 0.836713 3.752666 ESP Fit Center 9030 is at 7.970412 1.159368 3.752666 ESP Fit Center 9031 is at 7.630595 1.399238 3.752666 ESP Fit Center 9032 is at 7.238663 1.538530 3.752666 ESP Fit Center 9033 is at 6.823684 1.566916 3.752666 ESP Fit Center 9034 is at 6.416435 1.482288 3.752666 ESP Fit Center 9035 is at 6.047121 1.290925 3.752666 ESP Fit Center 9036 is at 5.743131 1.007018 3.752666 ESP Fit Center 9037 is at 5.527011 0.651624 3.752666 ESP Fit Center 9038 is at 7.238663 -1.452279 3.752666 ESP Fit Center 9039 is at 7.630595 -1.312986 3.752666 ESP Fit Center 9040 is at 7.970412 -1.073117 3.752666 ESP Fit Center 9041 is at 8.232912 -0.750461 3.752666 ESP Fit Center 9042 is at 8.398626 -0.368949 3.752666 ESP Fit Center 9043 is at 8.723888 0.043126 3.425347 ESP Fit Center 9044 is at 8.675478 0.457306 3.425347 ESP Fit Center 9045 is at 8.532855 0.849157 3.425347 ESP Fit Center 9046 is at 8.303710 1.197556 3.425347 ESP Fit Center 9047 is at 8.000396 1.483718 3.425347 ESP Fit Center 9048 is at 7.639263 1.692218 3.425347 ESP Fit Center 9049 is at 7.239782 1.811815 3.425347 ESP Fit Center 9050 is at 6.823487 1.836062 3.425347 ESP Fit Center 9051 is at 6.412823 1.763650 3.425347 ESP Fit Center 9052 is at 6.029927 1.598485 3.425347 ESP Fit Center 9053 is at 5.695442 1.349470 3.425347 ESP Fit Center 9054 is at 5.427399 1.030030 3.425347 ESP Fit Center 9055 is at 5.240250 0.657385 3.425347 ESP Fit Center 9056 is at 7.239782 -1.725564 3.425347 ESP Fit Center 9057 is at 7.639263 -1.605967 3.425347 ESP Fit Center 9058 is at 8.000396 -1.397467 3.425347 ESP Fit Center 9059 is at 8.303710 -1.111304 3.425347 ESP Fit Center 9060 is at 8.532855 -0.762906 3.425347 ESP Fit Center 9061 is at 8.675478 -0.371055 3.425347 ESP Fit Center 9062 is at 5.313456 1.216098 3.051912 ESP Fit Center 9063 is at 5.104861 0.854801 3.051912 ESP Fit Center 9064 is at 7.544582 -1.854784 3.051912 ESP Fit Center 9065 is at 7.925704 -1.685097 3.051912 ESP Fit Center 9066 is at 8.263218 -1.439879 3.051912 ESP Fit Center 9067 is at 8.542372 -1.129847 3.051912 ESP Fit Center 9068 is at 8.750967 -0.768550 3.051912 ESP Fit Center 9069 is at 8.879886 -0.371779 3.051912 ESP Fit Center 9070 is at 7.738627 -1.914110 2.646711 ESP Fit Center 9071 is at 8.104887 -1.718340 2.646711 ESP Fit Center 9072 is at 5.786590 2.166337 2.705449 ESP Fit Center 9073 is at 5.467328 1.898444 2.705449 ESP Fit Center 9074 is at 6.282375 2.650869 2.436826 ESP Fit Center 9075 is at 5.875127 2.566241 2.436826 ESP Fit Center 9076 is at 5.505812 2.374878 2.436826 ESP Fit Center 9077 is at 5.201822 2.090971 2.436826 ESP Fit Center 9078 is at 4.985702 1.735577 2.436826 ESP Fit Center 9079 is at 6.698473 2.895768 2.109507 ESP Fit Center 9080 is at 6.282179 2.920014 2.109507 ESP Fit Center 9081 is at 5.871514 2.847603 2.109507 ESP Fit Center 9082 is at 5.488618 2.682438 2.109507 ESP Fit Center 9083 is at 7.003273 3.024988 1.736071 ESP Fit Center 9084 is at 6.595200 3.111726 1.736071 ESP Fit Center 9085 is at 6.178010 3.111726 1.736071 ESP Fit Center 9086 is at 5.769937 3.024988 1.736071 ESP Fit Center 9087 is at 7.197319 3.084314 1.330870 ESP Fit Center 9088 is at 6.799903 3.204868 1.330870 ESP Fit Center 9089 is at 6.386605 3.245575 1.330870 ESP Fit Center 9090 is at 5.973307 3.204868 1.330870 ESP Fit Center 9091 is at 7.283902 3.091884 0.909475 ESP Fit Center 9092 is at 6.895845 3.226192 0.909475 ESP Fit Center 9093 is at 6.489382 3.284632 0.909475 ESP Fit Center 9094 is at 6.079205 3.265093 0.909475 ESP Fit Center 9095 is at 7.563579 2.888544 0.488080 ESP Fit Center 9096 is at 7.197319 3.084314 0.488080 ESP Fit Center 9097 is at 6.799903 3.204868 0.488080 ESP Fit Center 9098 is at 6.386605 3.245575 0.488080 ESP Fit Center 9099 is at 7.384395 2.855301 0.082879 ESP Fit Center 9100 is at 7.003273 3.024988 0.082879 ESP Fit Center 9101 is at 6.595200 3.111726 0.082879 ESP Fit Center 9102 is at 10.185381 -0.039826 0.378708 ESP Fit Center 9103 is at 10.468932 -0.051270 0.056540 ESP Fit Center 9104 is at 10.693230 -0.046912 -0.304706 ESP Fit Center 9105 is at 10.856891 -0.042006 -0.696134 ESP Fit Center 9106 is at 10.990819 -0.464661 -1.108107 ESP Fit Center 9107 is at 10.957986 -0.047488 -1.108107 ESP Fit Center 9108 is at 10.860298 0.359413 -1.108107 ESP Fit Center 9109 is at 11.024060 -0.464661 -1.530480 ESP Fit Center 9110 is at 10.992417 -0.052508 -1.530480 ESP Fit Center 9111 is at 10.898230 0.349985 -1.530480 ESP Fit Center 9112 is at 10.990819 -0.464661 -1.952853 ESP Fit Center 9113 is at 10.957986 -0.047488 -1.952853 ESP Fit Center 9114 is at 10.860298 0.359413 -1.952853 ESP Fit Center 9115 is at 10.700159 0.746022 -1.952853 ESP Fit Center 9116 is at 10.957986 -0.881834 -1.952853 ESP Fit Center 9117 is at 10.891913 -0.464661 -2.364826 ESP Fit Center 9118 is at 10.856891 -0.042006 -2.364826 ESP Fit Center 9119 is at 10.752779 0.369120 -2.364826 ESP Fit Center 9120 is at 10.582419 0.757502 -2.364826 ESP Fit Center 9121 is at 10.350457 1.112547 -2.364826 ESP Fit Center 9122 is at 8.112009 -3.023743 -2.364826 ESP Fit Center 9123 is at 8.536112 -3.023743 -2.364826 ESP Fit Center 9124 is at 10.752779 -1.298441 -2.364826 ESP Fit Center 9125 is at 10.856891 -0.887315 -2.364826 ESP Fit Center 9126 is at 10.729778 -0.464661 -2.756255 ESP Fit Center 9127 is at 10.693230 -0.046912 -2.756255 ESP Fit Center 9128 is at 10.584695 0.358143 -2.756255 ESP Fit Center 9129 is at 10.407473 0.738198 -2.756255 ESP Fit Center 9130 is at 10.166947 1.081705 -2.756255 ESP Fit Center 9131 is at 9.870426 1.378226 -2.756255 ESP Fit Center 9132 is at 9.526919 1.618752 -2.756255 ESP Fit Center 9133 is at 9.146864 1.795974 -2.756255 ESP Fit Center 9134 is at 8.741809 1.904509 -2.756255 ESP Fit Center 9135 is at 8.324060 1.941057 -2.756255 ESP Fit Center 9136 is at 8.324060 -2.870378 -2.756255 ESP Fit Center 9137 is at 8.741809 -2.833830 -2.756255 ESP Fit Center 9138 is at 9.146864 -2.725296 -2.756255 ESP Fit Center 9139 is at 10.407473 -1.667519 -2.756255 ESP Fit Center 9140 is at 10.584695 -1.287464 -2.756255 ESP Fit Center 9141 is at 10.693230 -0.882409 -2.756255 ESP Fit Center 9142 is at 8.427996 1.717211 -3.117500 ESP Fit Center 9143 is at 8.013195 1.697452 -3.117500 ESP Fit Center 9144 is at 8.013195 -2.626773 -3.117500 ESP Fit Center 9145 is at 8.427996 -2.646532 -3.117500 ESP Fit Center 9146 is at 8.839039 -2.587433 -3.117500 ESP Fit Center 9147 is at 9.231470 -2.451612 -3.117500 ESP Fit Center 9148 is at 9.591105 -2.243976 -3.117500 ESP Fit Center 9149 is at 9.904946 -1.972032 -3.117500 ESP Fit Center 9150 is at 10.161649 -1.645607 -3.117500 ESP Fit Center 9151 is at 10.351937 -1.276500 -3.117500 ESP Fit Center 9152 is at 10.468932 -0.878051 -3.117500 ESP Fit Center 9153 is at 5.358528 2.877287 -2.594526 ESP Fit Center 9154 is at 4.957404 2.739581 -2.594526 ESP Fit Center 9155 is at 4.584416 -1.761710 -2.594526 ESP Fit Center 9156 is at 7.831785 1.934376 -2.985955 ESP Fit Center 9157 is at 7.535264 2.230897 -2.985955 ESP Fit Center 9158 is at 7.191757 2.471423 -2.985955 ESP Fit Center 9159 is at 6.811703 2.648645 -2.985955 ESP Fit Center 9160 is at 6.406647 2.757180 -2.985955 ESP Fit Center 9161 is at 5.988899 2.793728 -2.985955 ESP Fit Center 9162 is at 5.571150 2.757180 -2.985955 ESP Fit Center 9163 is at 5.166095 2.648645 -2.985955 ESP Fit Center 9164 is at 4.786040 2.471423 -2.985955 ESP Fit Center 9165 is at 4.442533 2.230897 -2.985955 ESP Fit Center 9166 is at 4.146012 1.934376 -2.985955 ESP Fit Center 9167 is at 3.905486 1.590869 -2.985955 ESP Fit Center 9168 is at 4.442533 -1.454876 -2.985955 ESP Fit Center 9169 is at 4.786040 -1.695402 -2.985955 ESP Fit Center 9170 is at 6.503878 2.510783 -3.347200 ESP Fit Center 9171 is at 6.092834 2.569882 -3.347200 ESP Fit Center 9172 is at 5.678034 2.550123 -3.347200 ESP Fit Center 9173 is at 5.274469 2.452219 -3.347200 ESP Fit Center 9174 is at 4.896726 2.279709 -3.347200 ESP Fit Center 9175 is at 4.558456 2.038829 -3.347200 ESP Fit Center 9176 is at 4.271887 1.738283 -3.347200 ESP Fit Center 9177 is at 4.047375 1.388936 -3.347200 ESP Fit Center 9178 is at 3.893034 1.003412 -3.347200 ESP Fit Center 9179 is at 4.271887 -0.962263 -3.347200 ESP Fit Center 9180 is at 4.558456 -1.262808 -3.347200 ESP Fit Center 9181 is at 4.896726 -1.503689 -3.347200 ESP Fit Center 9182 is at 4.496235 1.578370 -3.669368 ESP Fit Center 9183 is at 4.268779 1.216376 -3.669368 ESP Fit Center 9184 is at 4.127578 0.812845 -3.669368 ESP Fit Center 9185 is at 4.079710 0.388010 -3.669368 ESP Fit Center 9186 is at 4.127578 -0.036824 -3.669368 ESP Fit Center 9187 is at 4.268779 -0.440355 -3.669368 ESP Fit Center 9188 is at 4.496235 -0.802349 -3.669368 ESP Fit Center 9189 is at 4.798539 -1.104653 -3.669368 ESP Fit Center 9190 is at 5.160533 -1.332109 -3.669368 ESP Fit Center 9191 is at 6.760537 -3.685254 -0.814267 ESP Fit Center 9192 is at 7.168611 -3.598515 -0.814267 ESP Fit Center 9193 is at 7.549732 -3.428829 -0.814267 ESP Fit Center 9194 is at 6.551942 -3.819102 -1.219468 ESP Fit Center 9195 is at 6.965241 -3.778396 -1.219468 ESP Fit Center 9196 is at 7.362656 -3.657841 -1.219468 ESP Fit Center 9197 is at 7.728916 -3.462071 -1.219468 ESP Fit Center 9198 is at 6.244542 -3.838620 -1.640863 ESP Fit Center 9199 is at 6.654719 -3.858160 -1.640863 ESP Fit Center 9200 is at 7.061182 -3.799719 -1.640863 ESP Fit Center 9201 is at 7.449239 -3.665411 -1.640863 ESP Fit Center 9202 is at 7.804865 -3.460090 -1.640863 ESP Fit Center 9203 is at 5.741229 -3.657841 -2.062258 ESP Fit Center 9204 is at 6.138644 -3.778396 -2.062258 ESP Fit Center 9205 is at 6.551942 -3.819102 -2.062258 ESP Fit Center 9206 is at 6.965241 -3.778396 -2.062258 ESP Fit Center 9207 is at 7.362656 -3.657841 -2.062258 ESP Fit Center 9208 is at 7.728916 -3.462071 -2.062258 ESP Fit Center 9209 is at 8.049945 -3.198609 -2.062258 ESP Fit Center 9210 is at 5.216639 -3.183611 -2.467459 ESP Fit Center 9211 is at 5.554153 -3.428829 -2.467459 ESP Fit Center 9212 is at 5.935274 -3.598515 -2.467459 ESP Fit Center 9213 is at 6.343348 -3.685254 -2.467459 ESP Fit Center 9214 is at 6.760537 -3.685254 -2.467459 ESP Fit Center 9215 is at 7.168611 -3.598515 -2.467459 ESP Fit Center 9216 is at 7.549732 -3.428829 -2.467459 ESP Fit Center 9217 is at 7.887246 -3.183611 -2.467459 ESP Fit Center 9218 is at 4.768112 -1.909106 -2.840895 ESP Fit Center 9219 is at 4.864279 -2.314866 -2.840895 ESP Fit Center 9220 is at 5.051428 -2.687510 -2.840895 ESP Fit Center 9221 is at 5.319470 -3.006951 -2.840895 ESP Fit Center 9222 is at 5.653955 -3.255966 -2.840895 ESP Fit Center 9223 is at 6.036851 -3.421131 -2.840895 ESP Fit Center 9224 is at 6.447516 -3.493542 -2.840895 ESP Fit Center 9225 is at 6.863810 -3.469296 -2.840895 ESP Fit Center 9226 is at 7.263292 -3.349699 -2.840895 ESP Fit Center 9227 is at 7.624424 -3.141199 -2.840895 ESP Fit Center 9228 is at 7.927739 -2.855036 -2.840895 ESP Fit Center 9229 is at 5.038818 -1.908580 -3.168214 ESP Fit Center 9230 is at 5.151039 -2.309104 -3.168214 ESP Fit Center 9231 is at 5.367159 -2.664499 -3.168214 ESP Fit Center 9232 is at 5.671149 -2.948406 -3.168214 ESP Fit Center 9233 is at 6.040464 -3.139769 -3.168214 ESP Fit Center 9234 is at 6.447712 -3.224396 -3.168214 ESP Fit Center 9235 is at 6.862691 -3.196011 -3.168214 ESP Fit Center 9236 is at 7.254623 -3.056718 -3.168214 ESP Fit Center 9237 is at 7.594440 -2.816849 -3.168214 ESP Fit Center 9238 is at 5.351911 -1.700606 -3.436837 ESP Fit Center 9239 is at 5.424282 -2.111041 -3.436837 ESP Fit Center 9240 is at 5.632665 -2.471972 -3.436837 ESP Fit Center 9241 is at 5.951927 -2.739864 -3.436837 ESP Fit Center 9242 is at 6.343559 -2.882407 -3.436837 ESP Fit Center 9243 is at 6.760326 -2.882407 -3.436837 ESP Fit Center 9244 is at 7.151958 -2.739864 -3.436837 ESP Fit Center 9245 is at 7.471220 -2.471972 -3.436837 ESP Fit Center 9246 is at 5.725346 -1.700606 -3.636443 ESP Fit Center 9247 is at 5.836089 -2.113904 -3.636443 ESP Fit Center 9248 is at 6.138644 -2.416460 -3.636443 ESP Fit Center 9249 is at 6.551942 -2.527202 -3.636443 ESP Fit Center 9250 is at 6.965241 -2.416460 -3.636443 ESP Fit Center 9251 is at 7.267796 -2.113904 -3.636443 ESP Fit Center 9252 is at 6.973338 -1.700606 -3.759359 ESP Fit Center 9253 is at 6.130547 -1.700606 -3.759359 ESP Fit Center 9254 is at 6.341245 -2.065545 -3.759359 ESP Fit Center 9255 is at 6.762640 -2.065545 -3.759359 ESP Fit Center 9256 is at 6.551942 -1.700606 -3.800863 ESP Fit Center 9257 is at 10.415127 -0.401903 -3.451142 ESP Fit Center 9258 is at 10.371519 0.013001 -3.451142 ESP Fit Center 9259 is at 10.242600 0.409772 -3.451142 ESP Fit Center 9260 is at 10.034005 0.771069 -3.451142 ESP Fit Center 9261 is at 9.754851 1.081102 -3.451142 ESP Fit Center 9262 is at 9.417337 1.326320 -3.451142 ESP Fit Center 9263 is at 9.036215 1.496006 -3.451142 ESP Fit Center 9264 is at 8.628142 1.582745 -3.451142 ESP Fit Center 9265 is at 8.210952 1.582745 -3.451142 ESP Fit Center 9266 is at 7.802879 -2.299812 -3.451142 ESP Fit Center 9267 is at 8.210952 -2.386551 -3.451142 ESP Fit Center 9268 is at 8.628142 -2.386551 -3.451142 ESP Fit Center 9269 is at 9.036215 -2.299812 -3.451142 ESP Fit Center 9270 is at 9.417337 -2.130126 -3.451142 ESP Fit Center 9271 is at 9.754851 -1.884908 -3.451142 ESP Fit Center 9272 is at 10.034005 -1.574875 -3.451142 ESP Fit Center 9273 is at 10.242600 -1.213578 -3.451142 ESP Fit Center 9274 is at 10.371519 -0.816807 -3.451142 ESP Fit Center 9275 is at 10.215521 -0.401903 -3.824577 ESP Fit Center 9276 is at 10.167111 0.012277 -3.824577 ESP Fit Center 9277 is at 10.024488 0.404129 -3.824577 ESP Fit Center 9278 is at 9.795343 0.752527 -3.824577 ESP Fit Center 9279 is at 9.492029 1.038690 -3.824577 ESP Fit Center 9280 is at 9.130896 1.247190 -3.824577 ESP Fit Center 9281 is at 8.731415 1.366786 -3.824577 ESP Fit Center 9282 is at 8.315120 1.391033 -3.824577 ESP Fit Center 9283 is at 7.904456 1.318622 -3.824577 ESP Fit Center 9284 is at 6.919032 -1.388807 -3.824577 ESP Fit Center 9285 is at 7.187075 -1.708247 -3.824577 ESP Fit Center 9286 is at 7.521560 -1.957262 -3.824577 ESP Fit Center 9287 is at 7.904456 -2.122428 -3.824577 ESP Fit Center 9288 is at 8.315120 -2.194839 -3.824577 ESP Fit Center 9289 is at 8.731415 -2.170593 -3.824577 ESP Fit Center 9290 is at 9.130896 -2.050996 -3.824577 ESP Fit Center 9291 is at 9.492029 -1.842496 -3.824577 ESP Fit Center 9292 is at 9.795343 -1.556333 -3.824577 ESP Fit Center 9293 is at 10.024488 -1.207935 -3.824577 ESP Fit Center 9294 is at 10.167111 -0.816083 -3.824577 ESP Fit Center 9295 is at 9.946898 -0.401903 -4.151896 ESP Fit Center 9296 is at 9.890259 0.010171 -4.151896 ESP Fit Center 9297 is at 9.724545 0.391684 -4.151896 ESP Fit Center 9298 is at 9.462045 0.714340 -4.151896 ESP Fit Center 9299 is at 9.122228 0.954209 -4.151896 ESP Fit Center 9300 is at 8.730296 1.093502 -4.151896 ESP Fit Center 9301 is at 8.315317 1.121887 -4.151896 ESP Fit Center 9302 is at 7.908068 1.037260 -4.151896 ESP Fit Center 9303 is at 7.234764 -1.365796 -4.151896 ESP Fit Center 9304 is at 7.538754 -1.649703 -4.151896 ESP Fit Center 9305 is at 7.908068 -1.841066 -4.151896 ESP Fit Center 9306 is at 8.315317 -1.925693 -4.151896 ESP Fit Center 9307 is at 8.730296 -1.897308 -4.151896 ESP Fit Center 9308 is at 9.122228 -1.758015 -4.151896 ESP Fit Center 9309 is at 9.462045 -1.518146 -4.151896 ESP Fit Center 9310 is at 9.724545 -1.195490 -4.151896 ESP Fit Center 9311 is at 9.890259 -0.813977 -4.151896 ESP Fit Center 9312 is at 9.619579 -0.401903 -4.420520 ESP Fit Center 9313 is at 9.547208 0.008532 -4.420520 ESP Fit Center 9314 is at 9.338825 0.369462 -4.420520 ESP Fit Center 9315 is at 9.019563 0.637355 -4.420520 ESP Fit Center 9316 is at 8.627930 0.779897 -4.420520 ESP Fit Center 9317 is at 8.211164 0.779897 -4.420520 ESP Fit Center 9318 is at 7.819531 0.637355 -4.420520 ESP Fit Center 9319 is at 7.291886 -0.812338 -4.420520 ESP Fit Center 9320 is at 7.500269 -1.173269 -4.420520 ESP Fit Center 9321 is at 7.819531 -1.441161 -4.420520 ESP Fit Center 9322 is at 8.211164 -1.583704 -4.420520 ESP Fit Center 9323 is at 8.627930 -1.583704 -4.420520 ESP Fit Center 9324 is at 9.019563 -1.441161 -4.420520 ESP Fit Center 9325 is at 9.338825 -1.173269 -4.420520 ESP Fit Center 9326 is at 9.547208 -0.812338 -4.420520 ESP Fit Center 9327 is at 9.246143 -0.401903 -4.620125 ESP Fit Center 9328 is at 9.135400 0.011395 -4.620125 ESP Fit Center 9329 is at 8.832845 0.313950 -4.620125 ESP Fit Center 9330 is at 8.419547 0.424693 -4.620125 ESP Fit Center 9331 is at 8.006249 0.313950 -4.620125 ESP Fit Center 9332 is at 7.703694 0.011395 -4.620125 ESP Fit Center 9333 is at 7.592951 -0.401903 -4.620125 ESP Fit Center 9334 is at 7.703694 -0.815201 -4.620125 ESP Fit Center 9335 is at 8.006249 -1.117756 -4.620125 ESP Fit Center 9336 is at 8.419547 -1.228499 -4.620125 ESP Fit Center 9337 is at 8.832845 -1.117756 -4.620125 ESP Fit Center 9338 is at 9.135400 -0.815201 -4.620125 ESP Fit Center 9339 is at 8.840942 -0.401903 -4.743042 ESP Fit Center 9340 is at 8.630245 -0.036964 -4.743042 ESP Fit Center 9341 is at 8.208849 -0.036964 -4.743042 ESP Fit Center 9342 is at 7.998152 -0.401903 -4.743042 ESP Fit Center 9343 is at 8.208849 -0.766842 -4.743042 ESP Fit Center 9344 is at 8.630245 -0.766842 -4.743042 ESP Fit Center 9345 is at 8.419547 -0.401903 -4.784545 ESP Fit Center 9346 is at 9.381080 -1.278442 0.964847 ESP Fit Center 9347 is at 9.786281 -1.278442 0.841931 ESP Fit Center 9348 is at 9.372983 -1.994296 0.841931 ESP Fit Center 9349 is at 9.675538 -1.691741 0.841931 ESP Fit Center 9350 is at 10.159716 -1.278442 0.642325 ESP Fit Center 9351 is at 10.087346 -0.868007 0.642325 ESP Fit Center 9352 is at 9.168068 -2.460243 0.642325 ESP Fit Center 9353 is at 9.559700 -2.317700 0.642325 ESP Fit Center 9354 is at 9.878962 -2.049808 0.642325 ESP Fit Center 9355 is at 10.087346 -1.688877 0.642325 ESP Fit Center 9356 is at 10.487035 -1.278442 0.373702 ESP Fit Center 9357 is at 10.430397 -0.866368 0.373702 ESP Fit Center 9358 is at 10.264683 -0.484856 0.373702 ESP Fit Center 9359 is at 8.855455 -2.802232 0.373702 ESP Fit Center 9360 is at 9.270433 -2.773847 0.373702 ESP Fit Center 9361 is at 9.662365 -2.634554 0.373702 ESP Fit Center 9362 is at 10.002183 -2.394685 0.373702 ESP Fit Center 9363 is at 10.264683 -2.072029 0.373702 ESP Fit Center 9364 is at 10.430397 -1.690517 0.373702 ESP Fit Center 9365 is at 10.755659 -1.278442 0.046383 ESP Fit Center 9366 is at 10.707248 -0.864262 0.046383 ESP Fit Center 9367 is at 10.564626 -0.472411 0.046383 ESP Fit Center 9368 is at 8.444593 -2.998967 0.046383 ESP Fit Center 9369 is at 8.855258 -3.071378 0.046383 ESP Fit Center 9370 is at 9.271552 -3.047132 0.046383 ESP Fit Center 9371 is at 9.671034 -2.927535 0.046383 ESP Fit Center 9372 is at 10.032166 -2.719035 0.046383 ESP Fit Center 9373 is at 10.335481 -2.432872 0.046383 ESP Fit Center 9374 is at 10.564626 -2.084474 0.046383 ESP Fit Center 9375 is at 10.707248 -1.692623 0.046383 ESP Fit Center 9376 is at 10.955264 -1.278442 -0.327053 ESP Fit Center 9377 is at 10.911656 -0.863538 -0.327053 ESP Fit Center 9378 is at 10.782737 -0.466767 -0.327053 ESP Fit Center 9379 is at 8.343017 -3.176352 -0.327053 ESP Fit Center 9380 is at 8.751090 -3.263090 -0.327053 ESP Fit Center 9381 is at 9.168280 -3.263090 -0.327053 ESP Fit Center 9382 is at 9.576353 -3.176352 -0.327053 ESP Fit Center 9383 is at 9.957475 -3.006665 -0.327053 ESP Fit Center 9384 is at 10.294988 -2.761447 -0.327053 ESP Fit Center 9385 is at 10.574143 -2.451415 -0.327053 ESP Fit Center 9386 is at 10.782737 -2.090118 -0.327053 ESP Fit Center 9387 is at 10.911656 -1.693347 -0.327053 ESP Fit Center 9388 is at 11.078181 -1.278442 -0.732254 ESP Fit Center 9389 is at 11.037475 -0.865144 -0.732254 ESP Fit Center 9390 is at 10.916920 -0.467729 -0.732254 ESP Fit Center 9391 is at 8.148971 -3.235678 -0.732254 ESP Fit Center 9392 is at 8.546387 -3.356232 -0.732254 ESP Fit Center 9393 is at 8.959685 -3.396939 -0.732254 ESP Fit Center 9394 is at 9.372983 -3.356232 -0.732254 ESP Fit Center 9395 is at 9.770398 -3.235678 -0.732254 ESP Fit Center 9396 is at 10.136658 -3.039908 -0.732254 ESP Fit Center 9397 is at 10.457688 -2.776445 -0.732254 ESP Fit Center 9398 is at 10.721150 -2.455416 -0.732254 ESP Fit Center 9399 is at 10.916920 -2.089156 -0.732254 ESP Fit Center 9400 is at 11.037475 -1.691741 -0.732254 ESP Fit Center 9401 is at 11.119685 -1.278442 -1.153649 ESP Fit Center 9402 is at 11.080651 -0.869660 -1.153649 ESP Fit Center 9403 is at 8.253218 -3.319644 -1.153649 ESP Fit Center 9404 is at 8.652285 -3.416457 -1.153649 ESP Fit Center 9405 is at 9.062462 -3.435996 -1.153649 ESP Fit Center 9406 is at 9.468924 -3.377555 -1.153649 ESP Fit Center 9407 is at 9.856981 -3.243248 -1.153649 ESP Fit Center 9408 is at 10.212608 -3.037926 -1.153649 ESP Fit Center 9409 is at 10.522950 -2.769013 -1.153649 ESP Fit Center 9410 is at 10.776792 -2.446227 -1.153649 ESP Fit Center 9411 is at 10.964959 -2.081233 -1.153649 ESP Fit Center 9412 is at 11.080651 -1.687225 -1.153649 ESP Fit Center 9413 is at 11.078181 -1.278442 -1.575044 ESP Fit Center 9414 is at 11.037475 -0.865144 -1.575044 ESP Fit Center 9415 is at 8.148971 -3.235678 -1.575044 ESP Fit Center 9416 is at 8.546387 -3.356232 -1.575044 ESP Fit Center 9417 is at 8.959685 -3.396939 -1.575044 ESP Fit Center 9418 is at 9.372983 -3.356232 -1.575044 ESP Fit Center 9419 is at 9.770398 -3.235678 -1.575044 ESP Fit Center 9420 is at 10.136658 -3.039908 -1.575044 ESP Fit Center 9421 is at 10.457688 -2.776445 -1.575044 ESP Fit Center 9422 is at 10.721150 -2.455416 -1.575044 ESP Fit Center 9423 is at 10.916920 -2.089156 -1.575044 ESP Fit Center 9424 is at 11.037475 -1.691741 -1.575044 ESP Fit Center 9425 is at 10.955264 -1.278442 -1.980245 ESP Fit Center 9426 is at 8.343017 -3.176352 -1.980245 ESP Fit Center 9427 is at 8.751090 -3.263090 -1.980245 ESP Fit Center 9428 is at 9.168280 -3.263090 -1.980245 ESP Fit Center 9429 is at 9.576353 -3.176352 -1.980245 ESP Fit Center 9430 is at 9.957475 -3.006665 -1.980245 ESP Fit Center 9431 is at 10.294988 -2.761447 -1.980245 ESP Fit Center 9432 is at 10.574143 -2.451415 -1.980245 ESP Fit Center 9433 is at 10.782737 -2.090118 -1.980245 ESP Fit Center 9434 is at 10.911656 -1.693347 -1.980245 ESP Fit Center 9435 is at 8.855258 -3.071378 -2.353681 ESP Fit Center 9436 is at 9.271552 -3.047132 -2.353681 ESP Fit Center 9437 is at 9.671034 -2.927535 -2.353681 ESP Fit Center 9438 is at 10.032166 -2.719035 -2.353681 ESP Fit Center 9439 is at 10.335481 -2.432872 -2.353681 ESP Fit Center 9440 is at 10.564626 -2.084474 -2.353681 ESP Fit Center 9441 is at 10.707248 -1.692623 -2.353681 ESP Fit Center 9442 is at 9.270433 -2.773847 -2.681000 ESP Fit Center 9443 is at 9.662365 -2.634554 -2.681000 ESP Fit Center 9444 is at 10.002183 -2.394685 -2.681000 ESP Fit Center 9445 is at 10.264683 -2.072029 -2.681000 ESP Fit Center 9446 is at 10.441506 0.487311 0.112416 ESP Fit Center 9447 is at 10.393095 0.901491 0.112416 ESP Fit Center 9448 is at 10.250473 1.293343 0.112416 ESP Fit Center 9449 is at 10.021328 1.641741 0.112416 ESP Fit Center 9450 is at 9.718013 1.927904 0.112416 ESP Fit Center 9451 is at 9.356881 2.136404 0.112416 ESP Fit Center 9452 is at 10.641111 0.487311 -0.261019 ESP Fit Center 9453 is at 10.597503 0.902215 -0.261019 ESP Fit Center 9454 is at 10.468584 1.298987 -0.261019 ESP Fit Center 9455 is at 10.259990 1.660283 -0.261019 ESP Fit Center 9456 is at 9.980835 1.970316 -0.261019 ESP Fit Center 9457 is at 9.643321 2.215534 -0.261019 ESP Fit Center 9458 is at 9.262200 2.385220 -0.261019 ESP Fit Center 9459 is at 8.854126 2.471959 -0.261019 ESP Fit Center 9460 is at 8.436937 2.471959 -0.261019 ESP Fit Center 9461 is at 8.028864 2.385220 -0.261019 ESP Fit Center 9462 is at 10.764028 0.487311 -0.666221 ESP Fit Center 9463 is at 10.723321 0.900609 -0.666221 ESP Fit Center 9464 is at 10.602767 1.298024 -0.666221 ESP Fit Center 9465 is at 10.406997 1.664285 -0.666221 ESP Fit Center 9466 is at 10.143535 1.985314 -0.666221 ESP Fit Center 9467 is at 9.822505 2.248776 -0.666221 ESP Fit Center 9468 is at 9.456245 2.444546 -0.666221 ESP Fit Center 9469 is at 9.058830 2.565101 -0.666221 ESP Fit Center 9470 is at 8.645532 2.605807 -0.666221 ESP Fit Center 9471 is at 8.232233 2.565101 -0.666221 ESP Fit Center 9472 is at 10.766498 0.896094 -1.087616 ESP Fit Center 9473 is at 10.650806 1.290102 -1.087616 ESP Fit Center 9474 is at 10.462639 1.655095 -1.087616 ESP Fit Center 9475 is at 10.208797 1.977882 -1.087616 ESP Fit Center 9476 is at 9.898454 2.246795 -1.087616 ESP Fit Center 9477 is at 9.542828 2.452116 -1.087616 ESP Fit Center 9478 is at 9.154771 2.586424 -1.087616 ESP Fit Center 9479 is at 8.748309 2.644865 -1.087616 ESP Fit Center 9480 is at 8.338132 2.625325 -1.087616 ESP Fit Center 9481 is at 10.723321 0.900609 -1.509011 ESP Fit Center 9482 is at 10.602767 1.298024 -1.509011 ESP Fit Center 9483 is at 10.406997 1.664285 -1.509011 ESP Fit Center 9484 is at 10.143535 1.985314 -1.509011 ESP Fit Center 9485 is at 9.822505 2.248776 -1.509011 ESP Fit Center 9486 is at 9.456245 2.444546 -1.509011 ESP Fit Center 9487 is at 9.058830 2.565101 -1.509011 ESP Fit Center 9488 is at 8.645532 2.605807 -1.509011 ESP Fit Center 9489 is at 8.232233 2.565101 -1.509011 ESP Fit Center 9490 is at 10.468584 1.298987 -1.914212 ESP Fit Center 9491 is at 10.259990 1.660283 -1.914212 ESP Fit Center 9492 is at 9.980835 1.970316 -1.914212 ESP Fit Center 9493 is at 9.643321 2.215534 -1.914212 ESP Fit Center 9494 is at 9.262200 2.385220 -1.914212 ESP Fit Center 9495 is at 8.854126 2.471959 -1.914212 ESP Fit Center 9496 is at 8.436937 2.471959 -1.914212 ESP Fit Center 9497 is at 10.250473 1.293343 -2.287647 ESP Fit Center 9498 is at 10.021328 1.641741 -2.287647 ESP Fit Center 9499 is at 9.718013 1.927904 -2.287647 ESP Fit Center 9500 is at 9.356881 2.136404 -2.287647 ESP Fit Center 9501 is at 8.957399 2.256001 -2.287647 ESP Fit Center 9502 is at 8.541105 2.280247 -2.287647 ESP Fit Center 9503 is at 8.130440 2.207836 -2.287647 ESP Fit Center 9504 is at 9.688030 1.603554 -2.614966 ESP Fit Center 9505 is at 9.348212 1.843423 -2.614966 ESP Fit Center 9506 is at 8.956280 1.982716 -2.614966 ESP Fit Center 9507 is at 8.541301 2.011101 -2.614966 ESP Fit Center 9508 is at 7.904484 1.602443 -3.269076 ESP Fit Center 9509 is at 7.641022 1.923473 -3.269076 ESP Fit Center 9510 is at 7.757477 1.598442 -3.674277 ESP Fit Center 9511 is at 7.478323 1.908474 -3.674277 ESP Fit Center 9512 is at 7.140809 2.153692 -3.674277 ESP Fit Center 9513 is at 6.759687 2.323379 -3.674277 ESP Fit Center 9514 is at 6.351614 2.410117 -3.674277 ESP Fit Center 9515 is at 5.934424 2.410117 -3.674277 ESP Fit Center 9516 is at 5.526351 2.323379 -3.674277 ESP Fit Center 9517 is at 5.145229 2.153692 -3.674277 ESP Fit Center 9518 is at 4.807716 1.908474 -3.674277 ESP Fit Center 9519 is at 5.526351 -1.472440 -3.674277 ESP Fit Center 9520 is at 7.747961 1.231501 -4.047713 ESP Fit Center 9521 is at 7.518815 1.579900 -4.047713 ESP Fit Center 9522 is at 7.215501 1.866062 -4.047713 ESP Fit Center 9523 is at 6.854368 2.074562 -4.047713 ESP Fit Center 9524 is at 6.454887 2.194159 -4.047713 ESP Fit Center 9525 is at 6.038593 2.218405 -4.047713 ESP Fit Center 9526 is at 5.627928 2.145994 -4.047713 ESP Fit Center 9527 is at 5.245032 1.980829 -4.047713 ESP Fit Center 9528 is at 4.910547 1.731814 -4.047713 ESP Fit Center 9529 is at 4.642505 1.412374 -4.047713 ESP Fit Center 9530 is at 4.455355 1.039729 -4.047713 ESP Fit Center 9531 is at 4.359189 0.633970 -4.047713 ESP Fit Center 9532 is at 4.359189 0.216970 -4.047713 ESP Fit Center 9533 is at 4.455355 -0.188790 -4.047713 ESP Fit Center 9534 is at 4.642505 -0.561434 -4.047713 ESP Fit Center 9535 is at 4.910547 -0.880875 -4.047713 ESP Fit Center 9536 is at 5.245032 -1.129890 -4.047713 ESP Fit Center 9537 is at 5.627928 -1.295055 -4.047713 ESP Fit Center 9538 is at 6.038593 -1.367466 -4.047713 ESP Fit Center 9539 is at 6.454887 -1.343220 -4.047713 ESP Fit Center 9540 is at 6.854368 -1.223623 -4.047713 ESP Fit Center 9541 is at 7.613732 0.837544 -4.375031 ESP Fit Center 9542 is at 7.448017 1.219057 -4.375031 ESP Fit Center 9543 is at 7.185517 1.541712 -4.375031 ESP Fit Center 9544 is at 6.845700 1.781582 -4.375031 ESP Fit Center 9545 is at 6.453768 1.920874 -4.375031 ESP Fit Center 9546 is at 6.038789 1.949260 -4.375031 ESP Fit Center 9547 is at 5.631541 1.864632 -4.375031 ESP Fit Center 9548 is at 5.262226 1.673269 -4.375031 ESP Fit Center 9549 is at 4.958236 1.389362 -4.375031 ESP Fit Center 9550 is at 4.742116 1.033968 -4.375031 ESP Fit Center 9551 is at 4.629894 0.633444 -4.375031 ESP Fit Center 9552 is at 4.629894 0.217495 -4.375031 ESP Fit Center 9553 is at 4.742116 -0.183029 -4.375031 ESP Fit Center 9554 is at 4.958236 -0.538423 -4.375031 ESP Fit Center 9555 is at 5.262226 -0.822330 -4.375031 ESP Fit Center 9556 is at 5.631541 -1.013693 -4.375031 ESP Fit Center 9557 is at 6.038789 -1.098320 -4.375031 ESP Fit Center 9558 is at 6.453768 -1.069935 -4.375031 ESP Fit Center 9559 is at 6.845700 -0.930642 -4.375031 ESP Fit Center 9560 is at 7.185517 -0.690773 -4.375031 ESP Fit Center 9561 is at 7.343051 0.425470 -4.643655 ESP Fit Center 9562 is at 7.270680 0.835905 -4.643655 ESP Fit Center 9563 is at 7.062297 1.196835 -4.643655 ESP Fit Center 9564 is at 6.743035 1.464728 -4.643655 ESP Fit Center 9565 is at 6.351403 1.607270 -4.643655 ESP Fit Center 9566 is at 5.934636 1.607270 -4.643655 ESP Fit Center 9567 is at 5.543003 1.464728 -4.643655 ESP Fit Center 9568 is at 5.223742 1.196835 -4.643655 ESP Fit Center 9569 is at 5.015358 0.835905 -4.643655 ESP Fit Center 9570 is at 4.942987 0.425470 -4.643655 ESP Fit Center 9571 is at 5.015358 0.015035 -4.643655 ESP Fit Center 9572 is at 5.223742 -0.345896 -4.643655 ESP Fit Center 9573 is at 5.543003 -0.613788 -4.643655 ESP Fit Center 9574 is at 5.934636 -0.756331 -4.643655 ESP Fit Center 9575 is at 6.351403 -0.756331 -4.643655 ESP Fit Center 9576 is at 6.743035 -0.613788 -4.643655 ESP Fit Center 9577 is at 7.062297 -0.345896 -4.643655 ESP Fit Center 9578 is at 7.270680 0.015035 -4.643655 ESP Fit Center 9579 is at 6.969615 0.425470 -4.843261 ESP Fit Center 9580 is at 6.858873 0.838768 -4.843261 ESP Fit Center 9581 is at 6.556317 1.141323 -4.843261 ESP Fit Center 9582 is at 6.143019 1.252066 -4.843261 ESP Fit Center 9583 is at 5.729721 1.141323 -4.843261 ESP Fit Center 9584 is at 5.427166 0.838768 -4.843261 ESP Fit Center 9585 is at 5.316423 0.425470 -4.843261 ESP Fit Center 9586 is at 5.427166 0.012172 -4.843261 ESP Fit Center 9587 is at 5.729721 -0.290384 -4.843261 ESP Fit Center 9588 is at 6.143019 -0.401127 -4.843261 ESP Fit Center 9589 is at 6.556317 -0.290384 -4.843261 ESP Fit Center 9590 is at 6.858873 0.012172 -4.843261 ESP Fit Center 9591 is at 6.564414 0.425470 -4.966177 ESP Fit Center 9592 is at 6.353717 0.790408 -4.966177 ESP Fit Center 9593 is at 5.932322 0.790408 -4.966177 ESP Fit Center 9594 is at 5.721624 0.425470 -4.966177 ESP Fit Center 9595 is at 5.932322 0.060531 -4.966177 ESP Fit Center 9596 is at 6.353717 0.060531 -4.966177 ESP Fit Center 9597 is at 6.143019 0.425470 -5.007681 ESP Fit Center 9598 is at 7.355869 2.790844 -0.120196 ESP Fit Center 9599 is at 6.994736 2.999344 -0.120196 ESP Fit Center 9600 is at 6.595255 3.118941 -0.120196 ESP Fit Center 9601 is at 7.897845 2.523223 -0.493632 ESP Fit Center 9602 is at 7.618691 2.833256 -0.493632 ESP Fit Center 9603 is at 7.281177 3.078474 -0.493632 ESP Fit Center 9604 is at 6.900055 3.248160 -0.493632 ESP Fit Center 9605 is at 6.491982 3.334899 -0.493632 ESP Fit Center 9606 is at 7.781390 2.848254 -0.898833 ESP Fit Center 9607 is at 7.460361 3.111716 -0.898833 ESP Fit Center 9608 is at 7.094101 3.307486 -0.898833 ESP Fit Center 9609 is at 6.696685 3.428041 -0.898833 ESP Fit Center 9610 is at 6.283387 3.468747 -0.898833 ESP Fit Center 9611 is at 7.846653 2.840822 -1.320228 ESP Fit Center 9612 is at 7.536310 3.109735 -1.320228 ESP Fit Center 9613 is at 7.180684 3.315056 -1.320228 ESP Fit Center 9614 is at 6.792627 3.449364 -1.320228 ESP Fit Center 9615 is at 6.386164 3.507805 -1.320228 ESP Fit Center 9616 is at 5.975987 3.488265 -1.320228 ESP Fit Center 9617 is at 8.044853 2.527225 -1.741623 ESP Fit Center 9618 is at 7.781390 2.848254 -1.741623 ESP Fit Center 9619 is at 7.460361 3.111716 -1.741623 ESP Fit Center 9620 is at 7.094101 3.307486 -1.741623 ESP Fit Center 9621 is at 6.696685 3.428041 -1.741623 ESP Fit Center 9622 is at 6.283387 3.468747 -1.741623 ESP Fit Center 9623 is at 5.870089 3.428041 -1.741623 ESP Fit Center 9624 is at 7.897845 2.523223 -2.146824 ESP Fit Center 9625 is at 7.618691 2.833256 -2.146824 ESP Fit Center 9626 is at 7.281177 3.078474 -2.146824 ESP Fit Center 9627 is at 6.900055 3.248160 -2.146824 ESP Fit Center 9628 is at 6.491982 3.334899 -2.146824 ESP Fit Center 9629 is at 6.074792 3.334899 -2.146824 ESP Fit Center 9630 is at 5.666719 3.248160 -2.146824 ESP Fit Center 9631 is at 7.888329 2.156283 -2.520259 ESP Fit Center 9632 is at 7.659184 2.504681 -2.520259 ESP Fit Center 9633 is at 7.355869 2.790844 -2.520259 ESP Fit Center 9634 is at 6.994736 2.999344 -2.520259 ESP Fit Center 9635 is at 6.595255 3.118941 -2.520259 ESP Fit Center 9636 is at 6.178961 3.143187 -2.520259 ESP Fit Center 9637 is at 5.768296 3.070776 -2.520259 ESP Fit Center 9638 is at 7.325885 2.466494 -2.847578 ESP Fit Center 9639 is at 6.986068 2.706363 -2.847578 ESP Fit Center 9640 is at 6.594136 2.845656 -2.847578 ESP Fit Center 9641 is at 6.179157 2.874041 -2.847578 ESP Fit Center 9642 is at 2.976722 0.615425 -2.379069 ESP Fit Center 9643 is at 2.933114 0.200521 -2.379069 ESP Fit Center 9644 is at 2.976722 -0.214384 -2.379069 ESP Fit Center 9645 is at 3.105641 -0.611155 -2.379069 ESP Fit Center 9646 is at 3.314235 -0.972452 -2.379069 ESP Fit Center 9647 is at 3.593390 -1.282484 -2.379069 ESP Fit Center 9648 is at 3.930904 -1.527702 -2.379069 ESP Fit Center 9649 is at 3.428179 1.187425 -2.752504 ESP Fit Center 9650 is at 3.241030 0.814780 -2.752504 ESP Fit Center 9651 is at 3.144863 0.409021 -2.752504 ESP Fit Center 9652 is at 3.144863 -0.007979 -2.752504 ESP Fit Center 9653 is at 3.241030 -0.413739 -2.752504 ESP Fit Center 9654 is at 3.428179 -0.786383 -2.752504 ESP Fit Center 9655 is at 3.696221 -1.105824 -2.752504 ESP Fit Center 9656 is at 4.030706 -1.354839 -2.752504 ESP Fit Center 9657 is at 3.743910 1.164413 -3.079823 ESP Fit Center 9658 is at 3.527790 0.809019 -3.079823 ESP Fit Center 9659 is at 3.415569 0.408495 -3.079823 ESP Fit Center 9660 is at 3.415569 -0.007453 -3.079823 ESP Fit Center 9661 is at 3.527790 -0.407977 -3.079823 ESP Fit Center 9662 is at 3.743910 -0.763372 -3.079823 ESP Fit Center 9663 is at 4.047900 -1.047279 -3.079823 ESP Fit Center 9664 is at 3.801033 0.610956 -3.348447 ESP Fit Center 9665 is at 3.728662 0.200521 -3.348447 ESP Fit Center 9666 is at 3.801033 -0.209914 -3.348447 ESP Fit Center 9667 is at 4.009416 -0.570845 -3.348447 ESP Fit Center 9668 is at -5.159801 0.775959 3.666382 ESP Fit Center 9669 is at -4.945175 0.412392 3.529264 ESP Fit Center 9670 is at -4.737630 0.771870 3.529264 ESP Fit Center 9671 is at -4.796823 0.041462 3.340888 ESP Fit Center 9672 is at -4.528926 0.370752 3.340888 ESP Fit Center 9673 is at -4.359805 0.760108 3.340888 ESP Fit Center 9674 is at -6.318695 4.198924 1.648036 ESP Fit Center 9675 is at -5.509181 4.283071 1.330417 ESP Fit Center 9676 is at -5.906663 4.404799 1.330417 ESP Fit Center 9677 is at -6.318999 4.457601 1.330417 ESP Fit Center 9678 is at -5.213744 4.382234 0.980572 ESP Fit Center 9679 is at -5.599904 4.542186 0.980572 ESP Fit Center 9680 is at -6.006331 4.639761 0.980572 ESP Fit Center 9681 is at -4.950433 4.421821 0.605015 ESP Fit Center 9682 is at -5.317450 4.610518 0.605015 ESP Fit Center 9683 is at -5.708031 4.743765 0.605015 ESP Fit Center 9684 is at -6.113850 4.818724 0.605015 ESP Fit Center 9685 is at -5.515358 4.802392 0.210745 ESP Fit Center 9686 is at -5.912970 4.901528 0.210745 ESP Fit Center 9687 is at -6.320510 4.944362 0.210745 ESP Fit Center 9688 is at -5.903288 4.956435 -0.194896 ESP Fit Center 9689 is at -6.318564 5.000082 -0.194896 ESP Fit Center 9690 is at -9.350620 1.386618 -0.194896 ESP Fit Center 9691 is at -9.235524 0.985231 -0.194896 ESP Fit Center 9692 is at -6.318564 5.000082 -0.604351 ESP Fit Center 9693 is at -6.735873 4.985509 -0.604351 ESP Fit Center 9694 is at -9.408734 1.800118 -0.604351 ESP Fit Center 9695 is at -9.350620 1.386618 -0.604351 ESP Fit Center 9696 is at -9.235524 0.985231 -0.604351 ESP Fit Center 9697 is at -6.320510 4.944362 -1.009992 ESP Fit Center 9698 is at -6.730045 4.930061 -1.009992 ESP Fit Center 9699 is at -9.353116 1.804007 -1.009992 ESP Fit Center 9700 is at -9.296085 1.398210 -1.009992 ESP Fit Center 9701 is at -6.526258 4.833796 -1.404262 ESP Fit Center 9702 is at -6.936466 4.788660 -1.404262 ESP Fit Center 9703 is at -7.335731 4.684279 -1.404262 ESP Fit Center 9704 is at -9.242260 2.215241 -1.404262 ESP Fit Center 9705 is at -9.242260 1.802557 -1.404262 ESP Fit Center 9706 is at -6.423019 4.672555 -1.779819 ESP Fit Center 9707 is at -6.839706 4.639761 -1.779819 ESP Fit Center 9708 is at -7.246133 4.542186 -1.779819 ESP Fit Center 9709 is at -7.632293 4.382234 -1.779819 ESP Fit Center 9710 is at -7.988676 4.163842 -1.779819 ESP Fit Center 9711 is at -8.796353 3.218174 -1.779819 ESP Fit Center 9712 is at -8.956306 2.832014 -1.779819 ESP Fit Center 9713 is at -9.053880 2.425587 -1.779819 ESP Fit Center 9714 is at -9.086674 2.008899 -1.779819 ESP Fit Center 9715 is at -6.734328 4.439958 -2.129665 ESP Fit Center 9716 is at -7.140701 4.352377 -2.129665 ESP Fit Center 9717 is at -7.526427 4.197380 -2.129665 ESP Fit Center 9718 is at -7.880411 3.979424 -2.129665 ESP Fit Center 9719 is at -8.192468 3.704779 -2.129665 ESP Fit Center 9720 is at -8.453621 3.381347 -2.129665 ESP Fit Center 9721 is at -8.656357 3.018432 -2.129665 ESP Fit Center 9722 is at -8.794845 2.626475 -2.129665 ESP Fit Center 9723 is at -8.865099 2.216751 -2.129665 ESP Fit Center 9724 is at -6.735045 4.179091 -2.447283 ESP Fit Center 9725 is at -7.140118 4.080821 -2.447283 ESP Fit Center 9726 is at -7.519272 3.907667 -2.447283 ESP Fit Center 9727 is at -7.858806 3.665886 -2.447283 ESP Fit Center 9728 is at -8.146446 3.364218 -2.447283 ESP Fit Center 9729 is at -8.371797 3.013564 -2.447283 ESP Fit Center 9730 is at -8.526714 2.626600 -2.447283 ESP Fit Center 9731 is at -6.729315 3.877222 -2.726757 ESP Fit Center 9732 is at -7.123788 3.767697 -2.726757 ESP Fit Center 9733 is at -7.485494 3.575933 -2.726757 ESP Fit Center 9734 is at -7.797520 3.310896 -2.726757 ESP Fit Center 9735 is at -8.045275 2.984979 -2.726757 ESP Fit Center 9736 is at -8.217176 2.613421 -2.726757 ESP Fit Center 9737 is at -4.915804 0.863145 -2.726757 ESP Fit Center 9738 is at -4.704739 1.213938 -2.726757 ESP Fit Center 9739 is at -6.529392 3.564017 -2.962882 ESP Fit Center 9740 is at -6.945013 3.477650 -2.962882 ESP Fit Center 9741 is at -7.321920 3.282353 -2.962882 ESP Fit Center 9742 is at -7.632160 2.992609 -2.962882 ESP Fit Center 9743 is at -7.852723 2.629908 -2.962882 ESP Fit Center 9744 is at -5.091191 1.198997 -2.962882 ESP Fit Center 9745 is at -4.922069 1.588353 -2.962882 ESP Fit Center 9746 is at -5.227815 2.008899 -3.151257 ESP Fit Center 9747 is at -6.215474 3.185945 -3.151257 ESP Fit Center 9748 is at -6.630563 3.185945 -3.151257 ESP Fit Center 9749 is at -7.020620 3.043976 -3.151257 ESP Fit Center 9750 is at -7.338597 2.777161 -3.151257 ESP Fit Center 9751 is at -5.299895 1.600116 -3.151257 ESP Fit Center 9752 is at -5.613628 2.008899 -3.288375 ESP Fit Center 9753 is at -5.722066 2.413594 -3.288375 ESP Fit Center 9754 is at -6.018323 2.709852 -3.288375 ESP Fit Center 9755 is at -6.423019 2.818290 -3.288375 ESP Fit Center 9756 is at -6.827714 2.709852 -3.288375 ESP Fit Center 9757 is at -7.123971 2.413594 -3.288375 ESP Fit Center 9758 is at -5.722066 1.604204 -3.288375 ESP Fit Center 9759 is at -6.014519 2.008899 -3.371681 ESP Fit Center 9760 is at -6.218769 2.362671 -3.371681 ESP Fit Center 9761 is at -6.627269 2.362671 -3.371681 ESP Fit Center 9762 is at -6.924126 0.442319 4.165750 ESP Fit Center 9763 is at -6.506808 0.442319 4.134477 ESP Fit Center 9764 is at -6.715467 0.803728 4.134477 ESP Fit Center 9765 is at -7.132785 0.803728 4.134477 ESP Fit Center 9766 is at -7.341444 0.442319 4.134477 ESP Fit Center 9767 is at -7.132785 0.080911 4.134477 ESP Fit Center 9768 is at -6.715467 0.080911 4.134477 ESP Fit Center 9769 is at -6.098811 0.442319 4.041354 ESP Fit Center 9770 is at -6.209383 0.854976 4.041354 ESP Fit Center 9771 is at -6.511469 1.157063 4.041354 ESP Fit Center 9772 is at -6.924126 1.267634 4.041354 ESP Fit Center 9773 is at -7.749440 0.442319 4.041354 ESP Fit Center 9774 is at -7.638869 0.029662 4.041354 ESP Fit Center 9775 is at -7.336783 -0.272424 4.041354 ESP Fit Center 9776 is at -6.924126 -0.382995 4.041354 ESP Fit Center 9777 is at -6.511469 -0.272424 4.041354 ESP Fit Center 9778 is at -6.209383 0.029662 4.041354 ESP Fit Center 9779 is at -5.709251 0.442319 3.888463 ESP Fit Center 9780 is at -5.782517 0.857831 3.888463 ESP Fit Center 9781 is at -5.993478 1.223225 3.888463 ESP Fit Center 9782 is at -6.316689 1.494431 3.888463 ESP Fit Center 9783 is at -6.713165 1.638737 3.888463 ESP Fit Center 9784 is at -8.065734 0.026808 3.888463 ESP Fit Center 9785 is at -7.854774 -0.338587 3.888463 ESP Fit Center 9786 is at -7.531563 -0.609793 3.888463 ESP Fit Center 9787 is at -7.135087 -0.754099 3.888463 ESP Fit Center 9788 is at -6.713165 -0.754099 3.888463 ESP Fit Center 9789 is at -6.316689 -0.609793 3.888463 ESP Fit Center 9790 is at -5.993478 -0.338587 3.888463 ESP Fit Center 9791 is at -5.782517 0.026808 3.888463 ESP Fit Center 9792 is at -5.346830 0.442319 3.679219 ESP Fit Center 9793 is at -6.515892 1.965870 3.679219 ESP Fit Center 9794 is at -8.447677 0.034085 3.679219 ESP Fit Center 9795 is at -8.290104 -0.346329 3.679219 ESP Fit Center 9796 is at -8.039443 -0.672998 3.679219 ESP Fit Center 9797 is at -7.712774 -0.923659 3.679219 ESP Fit Center 9798 is at -7.332360 -1.081232 3.679219 ESP Fit Center 9799 is at -6.924126 -1.134977 3.679219 ESP Fit Center 9800 is at -6.515892 -1.081232 3.679219 ESP Fit Center 9801 is at -6.135478 -0.923659 3.679219 ESP Fit Center 9802 is at -5.808809 -0.672998 3.679219 ESP Fit Center 9803 is at -5.558147 -0.346329 3.679219 ESP Fit Center 9804 is at -5.400575 0.034085 3.679219 ESP Fit Center 9805 is at -8.728916 -0.165785 3.418295 ESP Fit Center 9806 is at -8.555996 -0.539545 3.418295 ESP Fit Center 9807 is at -8.306772 -0.867393 3.418295 ESP Fit Center 9808 is at -7.992897 -1.134001 3.418295 ESP Fit Center 9809 is at -7.629048 -1.326902 3.418295 ESP Fit Center 9810 is at -5.691189 -1.009206 3.418295 ESP Fit Center 9811 is at -5.407980 -0.710225 3.418295 ESP Fit Center 9812 is at -5.195663 -0.357353 3.418295 ESP Fit Center 9813 is at -8.869901 -0.560797 3.111522 ESP Fit Center 9814 is at -8.644897 -0.910910 3.111522 ESP Fit Center 9815 is at -8.357700 -1.212113 3.111522 ESP Fit Center 9816 is at -5.339779 -1.068352 3.111522 ESP Fit Center 9817 is at -5.082514 -0.741213 3.111522 ESP Fit Center 9818 is at -9.133738 -0.556488 2.765750 ESP Fit Center 9819 is at -8.933155 -0.915547 2.765750 ESP Fit Center 9820 is at -8.674776 -1.235543 2.765750 ESP Fit Center 9821 is at -9.246487 -0.740983 2.388705 ESP Fit Center 9822 is at -9.032785 -1.089712 2.388705 ESP Fit Center 9823 is at -9.456020 -0.578126 1.988809 ESP Fit Center 9824 is at -9.270577 -0.952659 1.988809 ESP Fit Center 9825 is at -9.592248 -0.380688 1.574995 ESP Fit Center 9826 is at -9.439785 -0.769158 1.574995 ESP Fit Center 9827 is at -9.231126 -1.130567 1.574995 ESP Fit Center 9828 is at -9.592248 -0.380688 1.156506 ESP Fit Center 9829 is at -9.439785 -0.769158 1.156506 ESP Fit Center 9830 is at -9.231126 -1.130567 1.156506 ESP Fit Center 9831 is at -9.582118 -0.179675 0.742692 ESP Fit Center 9832 is at -9.456020 -0.578126 0.742692 ESP Fit Center 9833 is at -9.530572 0.442319 0.342795 ESP Fit Center 9834 is at -9.498483 0.034581 0.342795 ESP Fit Center 9835 is at -9.340261 0.647963 -0.034250 ESP Fit Center 9836 is at -1.349212 -2.992093 1.505294 ESP Fit Center 9837 is at -0.952735 -2.847788 1.505294 ESP Fit Center 9838 is at -1.560172 -3.372972 1.296049 ESP Fit Center 9839 is at -1.151938 -3.319226 1.296049 ESP Fit Center 9840 is at -0.771524 -3.161654 1.296049 ESP Fit Center 9841 is at -1.868283 -3.675070 1.035126 ESP Fit Center 9842 is at -1.457066 -3.697366 1.035126 ESP Fit Center 9843 is at -1.050669 -3.630741 1.035126 ESP Fit Center 9844 is at -0.668096 -3.478310 1.035126 ESP Fit Center 9845 is at -0.327236 -3.247201 1.035126 ESP Fit Center 9846 is at -1.871718 -3.962521 0.728352 ESP Fit Center 9847 is at -1.456009 -3.982324 0.728352 ESP Fit Center 9848 is at -1.044066 -3.923095 0.728352 ESP Fit Center 9849 is at -0.650776 -3.786976 0.728352 ESP Fit Center 9850 is at -0.290353 -3.578886 0.728352 ESP Fit Center 9851 is at -2.270230 -4.114256 0.382581 ESP Fit Center 9852 is at -1.868174 -4.200906 0.382581 ESP Fit Center 9853 is at -1.457258 -4.218362 0.382581 ESP Fit Center 9854 is at -1.049302 -4.166121 0.382581 ESP Fit Center 9855 is at -0.656043 -4.045687 0.382581 ESP Fit Center 9856 is at -0.288795 -3.860524 0.382581 ESP Fit Center 9857 is at 0.041879 -3.615959 0.382581 ESP Fit Center 9858 is at -2.365609 -4.274553 0.005536 ESP Fit Center 9859 is at -1.967910 -4.370032 0.005536 ESP Fit Center 9860 is at -1.560172 -4.402122 0.005536 ESP Fit Center 9861 is at -1.152434 -4.370032 0.005536 ESP Fit Center 9862 is at -0.754736 -4.274553 0.005536 ESP Fit Center 9863 is at -0.376870 -4.118036 0.005536 ESP Fit Center 9864 is at -0.028141 -3.904335 0.005536 ESP Fit Center 9865 is at 0.282864 -3.638711 0.005536 ESP Fit Center 9866 is at -2.283518 -4.427893 -0.394361 ESP Fit Center 9867 is at -1.873235 -4.507463 -0.394361 ESP Fit Center 9868 is at -1.455614 -4.523470 -0.394361 ESP Fit Center 9869 is at -1.040443 -4.475541 -0.394361 ESP Fit Center 9870 is at -0.637454 -4.364798 -0.394361 ESP Fit Center 9871 is at -0.256094 -4.193836 -0.394361 ESP Fit Center 9872 is at 0.094701 -3.966664 -0.394361 ESP Fit Center 9873 is at 0.406706 -3.688606 -0.394361 ESP Fit Center 9874 is at -2.181489 -4.517840 -0.808175 ESP Fit Center 9875 is at -1.768831 -4.580039 -0.808175 ESP Fit Center 9876 is at -1.351513 -4.580039 -0.808175 ESP Fit Center 9877 is at -0.938856 -4.517840 -0.808175 ESP Fit Center 9878 is at -0.540078 -4.394834 -0.808175 ESP Fit Center 9879 is at -0.164087 -4.213766 -0.808175 ESP Fit Center 9880 is at 0.180718 -3.978682 -0.808175 ESP Fit Center 9881 is at 0.486634 -3.694834 -0.808175 ESP Fit Center 9882 is at -2.181489 -4.517840 -1.226663 ESP Fit Center 9883 is at -1.768831 -4.580039 -1.226663 ESP Fit Center 9884 is at -1.351513 -4.580039 -1.226663 ESP Fit Center 9885 is at -0.938856 -4.517840 -1.226663 ESP Fit Center 9886 is at -0.540078 -4.394834 -1.226663 ESP Fit Center 9887 is at -0.164087 -4.213766 -1.226663 ESP Fit Center 9888 is at 0.180718 -3.978682 -1.226663 ESP Fit Center 9889 is at 0.486634 -3.694834 -1.226663 ESP Fit Center 9890 is at 0.746827 -3.368561 -1.226663 ESP Fit Center 9891 is at -2.283518 -4.427893 -1.640478 ESP Fit Center 9892 is at -1.873235 -4.507463 -1.640478 ESP Fit Center 9893 is at -1.455614 -4.523470 -1.640478 ESP Fit Center 9894 is at -1.040443 -4.475541 -1.640478 ESP Fit Center 9895 is at -0.637454 -4.364798 -1.640478 ESP Fit Center 9896 is at -0.256094 -4.193836 -1.640478 ESP Fit Center 9897 is at 0.094701 -3.966664 -1.640478 ESP Fit Center 9898 is at 0.406706 -3.688606 -1.640478 ESP Fit Center 9899 is at 0.672610 -3.366179 -1.640478 ESP Fit Center 9900 is at 0.886179 -3.006941 -1.640478 ESP Fit Center 9901 is at -2.365609 -4.274553 -2.040374 ESP Fit Center 9902 is at -1.967910 -4.370032 -2.040374 ESP Fit Center 9903 is at -1.560172 -4.402122 -2.040374 ESP Fit Center 9904 is at -1.152434 -4.370032 -2.040374 ESP Fit Center 9905 is at -0.754736 -4.274553 -2.040374 ESP Fit Center 9906 is at -0.376870 -4.118036 -2.040374 ESP Fit Center 9907 is at -0.028141 -3.904335 -2.040374 ESP Fit Center 9908 is at 0.282864 -3.638711 -2.040374 ESP Fit Center 9909 is at 0.548487 -3.327706 -2.040374 ESP Fit Center 9910 is at 0.762189 -2.978977 -2.040374 ESP Fit Center 9911 is at 0.918706 -2.601112 -2.040374 ESP Fit Center 9912 is at 1.014185 -2.203413 -2.040374 ESP Fit Center 9913 is at 0.864699 -1.795675 -2.417419 ESP Fit Center 9914 is at -2.270230 -4.114256 -2.417419 ESP Fit Center 9915 is at -1.868174 -4.200906 -2.417419 ESP Fit Center 9916 is at -1.457258 -4.218362 -2.417419 ESP Fit Center 9917 is at -1.049302 -4.166121 -2.417419 ESP Fit Center 9918 is at -0.656043 -4.045687 -2.417419 ESP Fit Center 9919 is at -0.288795 -3.860524 -2.417419 ESP Fit Center 9920 is at 0.041879 -3.615959 -2.417419 ESP Fit Center 9921 is at 0.326464 -3.319028 -2.417419 ESP Fit Center 9922 is at 0.556774 -2.978273 -2.417419 ESP Fit Center 9923 is at 0.726184 -2.603496 -2.417419 ESP Fit Center 9924 is at 0.829819 -2.205481 -2.417419 ESP Fit Center 9925 is at 0.628956 -1.795675 -2.763191 ESP Fit Center 9926 is at 0.589396 -1.381380 -2.763191 ESP Fit Center 9927 is at 0.472144 -0.982059 -2.763191 ESP Fit Center 9928 is at -2.276166 -3.864403 -2.763191 ESP Fit Center 9929 is at -1.871718 -3.962521 -2.763191 ESP Fit Center 9930 is at -1.456009 -3.982324 -2.763191 ESP Fit Center 9931 is at -1.044066 -3.923095 -2.763191 ESP Fit Center 9932 is at -0.650776 -3.786976 -2.763191 ESP Fit Center 9933 is at -0.290353 -3.578886 -2.763191 ESP Fit Center 9934 is at 0.024174 -3.306347 -2.763191 ESP Fit Center 9935 is at 0.281440 -2.979207 -2.763191 ESP Fit Center 9936 is at 0.472144 -2.609292 -2.763191 ESP Fit Center 9937 is at 0.589396 -2.209971 -2.763191 ESP Fit Center 9938 is at 0.344311 -1.795675 -3.069964 ESP Fit Center 9939 is at 0.299786 -1.386268 -3.069964 ESP Fit Center 9940 is at 0.168290 -0.996003 -3.069964 ESP Fit Center 9941 is at -0.044026 -0.643131 -3.069964 ESP Fit Center 9942 is at -0.327236 -0.344150 -3.069964 ESP Fit Center 9943 is at -0.668096 -0.113041 -3.069964 ESP Fit Center 9944 is at -1.050669 0.039390 -3.069964 ESP Fit Center 9945 is at -2.628944 -3.371996 -3.069964 ESP Fit Center 9946 is at -2.265094 -3.564896 -3.069964 ESP Fit Center 9947 is at -1.868283 -3.675070 -3.069964 ESP Fit Center 9948 is at -1.457066 -3.697366 -3.069964 ESP Fit Center 9949 is at -1.050669 -3.630741 -3.069964 ESP Fit Center 9950 is at -0.668096 -3.478310 -3.069964 ESP Fit Center 9951 is at -0.327236 -3.247201 -3.069964 ESP Fit Center 9952 is at -0.044026 -2.948220 -3.069964 ESP Fit Center 9953 is at 0.168290 -2.595347 -3.069964 ESP Fit Center 9954 is at 0.299786 -2.205083 -3.069964 ESP Fit Center 9955 is at 0.017124 -1.795675 -3.330888 ESP Fit Center 9956 is at -0.036621 -1.387441 -3.330888 ESP Fit Center 9957 is at -0.194194 -1.007027 -3.330888 ESP Fit Center 9958 is at -0.444855 -0.680359 -3.330888 ESP Fit Center 9959 is at -0.771524 -0.429697 -3.330888 ESP Fit Center 9960 is at -1.151938 -0.272124 -3.330888 ESP Fit Center 9961 is at -1.560172 -0.218379 -3.330888 ESP Fit Center 9962 is at -2.675489 -2.910992 -3.330888 ESP Fit Center 9963 is at -2.348820 -3.161654 -3.330888 ESP Fit Center 9964 is at -1.968407 -3.319226 -3.330888 ESP Fit 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is at 2.053719 2.307011 3.183112 ESP Fit Center **** is at 2.263079 1.944388 3.183112 ESP Fit Center **** is at 2.583838 1.675240 3.183112 ESP Fit Center **** is at 2.977306 1.532029 3.183112 ESP Fit Center **** is at 3.396026 1.532029 3.183112 ESP Fit Center **** is at 3.789494 1.675240 3.183112 ESP Fit Center **** is at 4.110253 1.944388 3.183112 ESP Fit Center **** is at 4.319613 2.307011 3.183112 ESP Fit Center **** is at 4.766725 2.719369 3.014607 ESP Fit Center **** is at 4.712886 3.128319 3.014607 ESP Fit Center **** is at 4.555037 3.509399 3.014607 ESP Fit Center **** is at 4.303936 3.836640 3.014607 ESP Fit Center **** is at 3.976695 4.087740 3.014607 ESP Fit Center **** is at 3.595615 4.245589 3.014607 ESP Fit Center **** is at 3.186666 4.299428 3.014607 ESP Fit Center **** is at 2.777717 4.245589 3.014607 ESP Fit Center **** is at 2.396637 4.087740 3.014607 ESP Fit Center **** is at 2.069396 3.836640 3.014607 ESP Fit Center **** is at 1.818295 3.509399 3.014607 ESP Fit 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ESP Fit Center **** is at 2.471774 4.513614 2.802202 ESP Fit Center **** is at 2.102778 4.317985 2.802202 ESP Fit Center **** is at 1.784464 4.047606 2.802202 ESP Fit Center **** is at 1.531715 3.715121 2.802202 ESP Fit Center **** is at 1.356350 3.336075 2.802202 ESP Fit Center **** is at 1.266568 2.928193 2.802202 ESP Fit Center **** is at 4.939575 1.908387 2.802202 ESP Fit Center **** is at 5.072931 2.304171 2.802202 ESP Fit Center **** is at 5.441283 2.719369 2.548993 ESP Fit Center **** is at 5.402894 3.133654 2.548993 ESP Fit Center **** is at 5.289034 3.533831 2.548993 ESP Fit Center **** is at 5.103580 3.906272 2.548993 ESP Fit Center **** is at 4.852848 4.238295 2.548993 ESP Fit Center **** is at 4.545376 4.518593 2.548993 ESP Fit Center **** is at 4.191635 4.737620 2.548993 ESP Fit Center **** is at 3.803671 4.887918 2.548993 ESP Fit Center **** is at 3.394696 4.964369 2.548993 ESP Fit Center **** is at 2.978636 4.964369 2.548993 ESP Fit Center **** is at 2.569661 4.887918 2.548993 ESP Fit Center **** is at 2.181697 4.737620 2.548993 ESP Fit Center **** is at 1.827956 4.518593 2.548993 ESP Fit Center **** is at 1.520484 4.238295 2.548993 ESP Fit Center **** is at 1.269752 3.906272 2.548993 ESP Fit Center **** is at 5.696893 3.138252 2.258673 ESP Fit Center **** is at 5.593711 3.545709 2.258673 ESP Fit Center **** is at 5.424871 3.930625 2.258673 ESP Fit Center **** is at 5.194978 4.282502 2.258673 ESP Fit Center **** is at 4.910305 4.591740 2.258673 ESP Fit Center **** is at 4.578614 4.849905 2.258673 ESP Fit Center **** is at 4.208955 5.049954 2.258673 ESP Fit Center **** is at 3.811411 5.186432 2.258673 ESP Fit Center **** is at 3.396825 5.255614 2.258673 ESP Fit Center **** is at 2.976507 5.255614 2.258673 ESP Fit Center **** is at 2.561921 5.186432 2.258673 ESP Fit Center **** is at 2.164377 5.049954 2.258673 ESP Fit Center **** is at 1.794718 4.849905 2.258673 ESP Fit Center **** is at 1.463027 4.591740 2.258673 ESP Fit Center **** is at 1.178353 4.282502 2.258673 ESP Fit Center **** is at 5.860497 3.544137 1.935477 ESP Fit Center **** is at 5.707708 3.933439 1.935477 ESP Fit Center **** is at 5.498602 4.295621 1.935477 ESP Fit Center **** is at 5.237852 4.622591 1.935477 ESP Fit Center **** is at 4.931281 4.907047 1.935477 ESP Fit Center **** is at 4.585739 5.142634 1.935477 ESP Fit Center **** is at 4.208943 5.324089 1.935477 ESP Fit Center **** is at 3.809312 5.447359 1.935477 ESP Fit Center **** is at 3.395772 5.509690 1.935477 ESP Fit Center **** is at 2.977560 5.509690 1.935477 ESP Fit Center **** is at 2.564020 5.447359 1.935477 ESP Fit Center **** is at 2.164389 5.324089 1.935477 ESP Fit Center **** is at 1.787593 5.142634 1.935477 ESP Fit Center **** is at 1.442051 4.907047 1.935477 ESP Fit Center **** is at 6.085577 3.531606 1.584115 ESP Fit Center **** is at 5.947977 3.918776 1.584115 ESP Fit Center **** is at 5.758939 4.283603 1.584115 ESP Fit Center **** is at 5.521984 4.619292 1.584115 ESP Fit Center **** is at 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is at 4.009466 5.790101 1.209713 ESP Fit Center **** is at 3.601616 5.871227 1.209713 ESP Fit Center **** is at 3.186666 5.898425 1.209713 ESP Fit Center **** is at 2.771716 5.871227 1.209713 ESP Fit Center **** is at 2.363866 5.790101 1.209713 ESP Fit Center **** is at 1.970094 5.656433 1.209713 ESP Fit Center **** is at 1.597138 5.472512 1.209713 ESP Fit Center **** is at 6.384155 3.540345 0.817730 ESP Fit Center **** is at 6.256046 3.934623 0.817730 ESP Fit Center **** is at 6.079531 4.309736 0.817730 ESP Fit Center **** is at 5.857395 4.659767 0.817730 ESP Fit Center **** is at 5.593139 4.979198 0.817730 ESP Fit Center **** is at 5.290931 5.262989 0.817730 ESP Fit Center **** is at 4.955539 5.506667 0.817730 ESP Fit Center **** is at 4.592250 5.706386 0.817730 ESP Fit Center **** is at 4.206794 5.858999 0.817730 ESP Fit Center **** is at 3.805250 5.962098 0.817730 ESP Fit Center **** is at 3.393950 6.014057 0.817730 ESP Fit Center **** is at 2.979382 6.014057 0.817730 ESP Fit Center **** is at 2.568082 5.962098 0.817730 ESP Fit Center **** is at 2.166538 5.858999 0.817730 ESP Fit Center **** is at 1.781082 5.706386 0.817730 ESP Fit Center **** is at 6.459934 3.542630 0.413881 ESP Fit Center **** is at 6.333956 3.938636 0.413881 ESP Fit Center **** is at 6.160267 4.316160 0.413881 ESP Fit Center **** is at 5.941502 4.669478 0.413881 ESP Fit Center **** is at 5.680976 4.993234 0.413881 ESP Fit Center **** is at 5.382639 5.282521 0.413881 ESP Fit Center **** is at 5.051014 5.532953 0.413881 ESP Fit Center **** is at 4.691127 5.740734 0.413881 ESP Fit Center **** is at 4.308433 5.902714 0.413881 ESP Fit Center **** is at 3.908735 6.016438 0.413881 ESP Fit Center **** is at 3.498091 6.080182 0.413881 ESP Fit Center **** is at 3.082726 6.092979 0.413881 ESP Fit Center **** is at 2.668937 6.054636 0.413881 ESP Fit Center **** is at 2.262996 5.965733 0.413881 ESP Fit Center **** is at 1.871057 5.827619 0.413881 ESP Fit Center **** is at 6.487868 3.533043 0.004056 ESP Fit Center **** is at 6.365721 3.925026 0.004056 ESP Fit Center **** is at 6.197216 4.299428 0.004056 ESP Fit Center **** is at 5.984811 4.650790 0.004056 ESP Fit Center **** is at 5.731603 4.973986 0.004056 ESP Fit Center **** is at 5.441283 5.264306 0.004056 ESP Fit Center **** is at 5.118086 5.517515 0.004056 ESP Fit Center **** is at 4.766725 5.729920 0.004056 ESP Fit Center **** is at 4.392323 5.898425 0.004056 ESP Fit Center **** is at 4.000339 6.020572 0.004056 ESP Fit Center **** is at 3.596491 6.094580 0.004056 ESP Fit Center **** is at 3.186666 6.119369 0.004056 ESP Fit Center **** is at 2.776841 6.094580 0.004056 ESP Fit Center **** is at 2.372993 6.020572 0.004056 ESP Fit Center **** is at 1.981009 5.898425 0.004056 ESP Fit Center **** is at 6.333956 3.938636 -0.405768 ESP Fit Center **** is at 6.160267 4.316160 -0.405768 ESP Fit Center **** is at 5.941502 4.669478 -0.405768 ESP Fit Center **** is at 5.680976 4.993234 -0.405768 ESP Fit Center **** is at 5.382639 5.282521 -0.405768 ESP Fit Center **** is at 5.051014 5.532953 -0.405768 ESP Fit Center **** is at 4.691127 5.740734 -0.405768 ESP Fit Center **** is at 4.308433 5.902714 -0.405768 ESP Fit Center **** is at 3.908735 6.016438 -0.405768 ESP Fit Center **** is at 3.498091 6.080182 -0.405768 ESP Fit Center **** is at 3.082726 6.092979 -0.405768 ESP Fit Center **** is at 2.668937 6.054636 -0.405768 ESP Fit Center **** is at 2.262996 5.965733 -0.405768 ESP Fit Center **** is at 6.256046 3.934623 -0.809617 ESP Fit Center **** is at 6.079531 4.309736 -0.809617 ESP Fit Center **** is at 5.857395 4.659767 -0.809617 ESP Fit Center **** is at 5.593139 4.979198 -0.809617 ESP Fit Center **** is at 5.290931 5.262989 -0.809617 ESP Fit Center **** is at 4.955539 5.506667 -0.809617 ESP Fit Center **** is at 4.592250 5.706386 -0.809617 ESP Fit Center **** is at 4.206794 5.858999 -0.809617 ESP Fit Center **** is at 3.805250 5.962098 -0.809617 ESP Fit Center **** is at 3.393950 6.014057 -0.809617 ESP Fit Center **** is at 2.979382 6.014057 -0.809617 ESP Fit Center **** is at 2.568082 5.962098 -0.809617 ESP Fit Center **** is at 2.166538 5.858999 -0.809617 ESP Fit Center **** is at 6.123730 3.935941 -1.201600 ESP Fit Center **** is at 5.939809 4.308897 -1.201600 ESP Fit Center **** is at 5.708780 4.654656 -1.201600 ESP Fit Center **** is at 5.434597 4.967301 -1.201600 ESP Fit Center **** is at 5.121952 5.241484 -1.201600 ESP Fit Center **** is at 4.776194 5.472512 -1.201600 ESP Fit Center **** is at 4.403238 5.656433 -1.201600 ESP Fit Center **** is at 4.009466 5.790101 -1.201600 ESP Fit Center **** is at 3.601616 5.871227 -1.201600 ESP Fit Center **** is at 3.186666 5.898425 -1.201600 ESP Fit Center **** is at 2.771716 5.871227 -1.201600 ESP Fit Center **** is at 2.363866 5.790101 -1.201600 ESP Fit Center **** is at 5.947977 3.918776 -1.576002 ESP Fit Center **** is at 5.758939 4.283603 -1.576002 ESP Fit Center **** is at 5.521984 4.619292 -1.576002 ESP Fit Center **** is at 5.241527 4.919588 -1.576002 ESP Fit Center **** is at 4.922791 5.178899 -1.576002 ESP Fit Center **** is at 4.571715 5.392393 -1.576002 ESP Fit Center **** is at 4.194838 5.556094 -1.576002 ESP Fit Center **** is at 3.799181 5.666952 -1.576002 ESP Fit Center **** is at 3.392113 5.722902 -1.576002 ESP Fit Center **** is at 2.981219 5.722902 -1.576002 ESP Fit Center **** is at 2.574151 5.666952 -1.576002 ESP Fit Center **** is at 2.178494 5.556094 -1.576002 ESP Fit Center **** is at 5.707708 3.933439 -1.927364 ESP Fit Center **** is at 5.498602 4.295621 -1.927364 ESP Fit Center **** is at 5.237852 4.622591 -1.927364 ESP Fit Center **** is at 4.931281 4.907047 -1.927364 ESP Fit Center **** is at 4.585739 5.142634 -1.927364 ESP Fit Center **** is at 4.208943 5.324089 -1.927364 ESP Fit Center **** is at 3.809312 5.447359 -1.927364 ESP Fit Center **** is at 3.395772 5.509690 -1.927364 ESP Fit Center **** is at 2.977560 5.509690 -1.927364 ESP Fit Center **** is at 2.564020 5.447359 -1.927364 ESP Fit Center **** is at 2.164389 5.324089 -1.927364 ESP Fit Center **** is at 5.593711 3.545709 -2.250561 ESP Fit Center **** is at 5.424871 3.930625 -2.250561 ESP Fit Center **** is at 5.194978 4.282502 -2.250561 ESP Fit Center **** is at 4.910305 4.591740 -2.250561 ESP Fit Center **** is at 4.578614 4.849905 -2.250561 ESP Fit Center **** is at 4.208955 5.049954 -2.250561 ESP Fit Center **** is at 3.811411 5.186432 -2.250561 ESP Fit Center **** is at 3.396825 5.255614 -2.250561 ESP Fit Center **** is at 2.976507 5.255614 -2.250561 ESP Fit Center **** is at 2.561921 5.186432 -2.250561 ESP Fit Center **** is at 2.164377 5.049954 -2.250561 ESP Fit Center **** is at 1.794718 4.849905 -2.250561 ESP Fit Center **** is at 5.289034 3.533831 -2.540880 ESP Fit Center **** is at 5.103580 3.906272 -2.540880 ESP Fit Center **** is at 4.852848 4.238295 -2.540880 ESP Fit Center **** is at 4.545376 4.518593 -2.540880 ESP Fit Center **** is at 4.191635 4.737620 -2.540880 ESP Fit Center **** is at 3.803671 4.887918 -2.540880 ESP Fit Center **** is at 3.394696 4.964369 -2.540880 ESP Fit Center **** is at 2.978636 4.964369 -2.540880 ESP Fit Center **** is at 2.569661 4.887918 -2.540880 ESP Fit Center **** is at 2.181697 4.737620 -2.540880 ESP Fit Center **** is at 1.827956 4.518593 -2.540880 ESP Fit Center **** is at 5.072931 3.134568 -2.794089 ESP Fit Center **** is at 4.939575 3.530352 -2.794089 ESP Fit Center **** is at 4.724256 3.888215 -2.794089 ESP Fit Center **** is at 4.437041 4.191425 -2.794089 ESP Fit Center **** is at 4.091359 4.425802 -2.794089 ESP Fit Center **** is at 3.703376 4.580389 -2.794089 ESP Fit Center **** is at 3.291231 4.647957 -2.794089 ESP Fit Center **** is at 2.874197 4.625346 -2.794089 ESP Fit Center **** is at 2.471774 4.513614 -2.794089 ESP Fit Center **** is at 2.102778 4.317985 -2.794089 ESP Fit Center **** is at 1.784464 4.047606 -2.794089 ESP Fit Center **** is at 2.471774 0.925125 -2.794089 ESP Fit Center **** is at 2.874197 0.813393 -2.794089 ESP Fit Center **** is at 4.712886 3.128319 -3.006494 ESP Fit Center **** is at 4.555037 3.509399 -3.006494 ESP Fit Center **** is at 4.303936 3.836640 -3.006494 ESP Fit Center **** is at 3.976695 4.087740 -3.006494 ESP Fit Center **** is at 3.595615 4.245589 -3.006494 ESP Fit Center **** is at 3.186666 4.299428 -3.006494 ESP Fit Center **** is at 2.777717 4.245589 -3.006494 ESP Fit Center **** is at 2.396637 4.087740 -3.006494 ESP Fit Center **** is at 2.069396 3.836640 -3.006494 ESP Fit Center **** is at 1.818295 3.509399 -3.006494 ESP Fit Center **** is at 1.660446 3.128319 -3.006494 ESP Fit Center **** is at 2.069396 1.602099 -3.006494 ESP Fit Center **** is at 2.396637 1.350998 -3.006494 ESP Fit Center **** is at 2.777717 1.193150 -3.006494 ESP Fit Center **** is at 3.186666 1.139311 -3.006494 ESP Fit Center **** is at 4.392323 2.719369 -3.174999 ESP Fit Center **** is at 4.319613 3.131728 -3.174999 ESP Fit Center **** is at 4.110253 3.494351 -3.174999 ESP Fit Center **** is at 3.789494 3.763499 -3.174999 ESP Fit Center **** is at 3.396026 3.906709 -3.174999 ESP Fit Center **** is at 2.977306 3.906709 -3.174999 ESP Fit Center **** is at 2.583838 3.763499 -3.174999 ESP Fit Center **** is at 2.263079 3.494351 -3.174999 ESP Fit Center **** is at 2.053719 3.131728 -3.174999 ESP Fit Center **** is at 1.981009 2.719369 -3.174999 ESP Fit Center **** is at 2.053719 2.307011 -3.174999 ESP Fit Center **** is at 2.263079 1.944388 -3.174999 ESP Fit Center **** is at 2.583838 1.675240 -3.174999 ESP Fit Center **** is at 2.977306 1.532029 -3.174999 ESP Fit Center **** is at 3.396026 1.532029 -3.174999 ESP Fit Center **** is at 4.000339 2.719369 -3.297146 ESP Fit Center **** is at 3.891328 3.126206 -3.297146 ESP Fit Center **** is at 3.593503 3.424031 -3.297146 ESP Fit Center **** is at 3.186666 3.533043 -3.297146 ESP Fit Center **** is at 2.779829 3.424031 -3.297146 ESP Fit Center **** is at 2.482004 3.126206 -3.297146 ESP Fit Center **** is at 2.372993 2.719369 -3.297146 ESP Fit Center **** is at 2.482004 2.312533 -3.297146 ESP Fit Center **** is at 2.779829 2.014708 -3.297146 ESP Fit Center **** is at 3.186666 1.905696 -3.297146 ESP Fit Center **** is at 3.593503 2.014708 -3.297146 ESP Fit Center **** is at 3.891328 2.312533 -3.297146 ESP Fit Center **** is at 3.596491 2.719369 -3.371154 ESP Fit Center **** is at 3.391578 3.074288 -3.371154 ESP Fit Center **** is at 2.981754 3.074288 -3.371154 ESP Fit Center **** is at 2.776841 2.719369 -3.371154 ESP Fit Center **** is at 2.981754 2.364451 -3.371154 ESP Fit Center **** is at 3.391578 2.364451 -3.371154 ESP Fit Center **** is at 3.186666 2.719369 -3.395944 ESP Fit Center **** is at 1.346879 5.207553 1.431692 ESP Fit Center **** is at 0.951011 5.348245 1.431692 ESP Fit Center **** is at 0.531865 5.376915 1.431692 ESP Fit Center **** is at 0.120526 5.291438 1.431692 ESP Fit Center **** is at 1.365337 5.525968 1.135876 ESP Fit Center **** is at 0.956395 5.648397 1.135876 ESP Fit Center **** is at 0.530242 5.673218 1.135876 ESP Fit Center **** is at 0.109852 5.599091 1.135876 ESP Fit Center **** is at -0.282112 5.430015 1.135876 ESP Fit Center **** is at 1.359002 5.786903 0.793185 ESP Fit Center **** is at 0.951878 5.892314 0.793185 ESP Fit Center **** is at 0.531869 5.913615 0.793185 ESP Fit Center **** is at 0.116170 5.849932 0.793185 ESP Fit Center **** is at -0.278201 5.703873 0.793185 ESP Fit Center **** is at -0.635097 5.481418 0.793185 ESP Fit Center **** is at 1.574011 5.889280 0.414034 ESP Fit Center **** is at 1.168840 6.029511 0.414034 ESP Fit Center **** is at 0.744451 6.090529 0.414034 ESP Fit Center **** is at 0.316184 6.070128 0.414034 ESP Fit Center **** is at -0.100483 5.969046 0.414034 ESP Fit Center **** is at -0.490490 5.790936 0.414034 ESP Fit Center **** is at -0.839741 5.542235 0.414034 ESP Fit Center **** is at 1.757148 5.919143 0.009941 ESP Fit Center **** is at 1.367515 6.085680 0.009941 ESP Fit Center **** is at 0.954407 6.179969 0.009941 ESP Fit Center **** is 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**** is at -0.282112 5.430015 -1.949505 ESP Fit Center **** is at 1.690110 4.965275 -2.245321 ESP Fit Center **** is at 1.346879 5.207553 -2.245321 ESP Fit Center **** is at 0.951011 5.348245 -2.245321 ESP Fit Center **** is at 0.531865 5.376915 -2.245321 ESP Fit Center **** is at 0.120526 5.291438 -2.245321 ESP Fit Center **** is at -0.252498 5.098153 -2.245321 ESP Fit Center **** is at 1.556395 4.609166 -2.485276 ESP Fit Center **** is at 1.237141 4.877052 -2.485276 ESP Fit Center **** is at 0.845519 5.019591 -2.485276 ESP Fit Center **** is at 0.428764 5.019591 -2.485276 ESP Fit Center **** is at 0.037141 4.877052 -2.485276 ESP Fit Center **** is at 1.047566 4.548697 -2.662077 ESP Fit Center **** is at 0.637141 4.658670 -2.662077 ESP Fit Center **** is at -1.738484 3.991267 2.003971 ESP Fit Center **** is at -1.525630 4.364073 1.841836 ESP Fit Center **** is at -1.951337 4.364073 1.841836 ESP Fit Center **** is at -1.327733 4.689865 1.620464 ESP Fit Center **** is at -1.738484 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ESP Fit Center **** is at 2.237170 -2.401968 -2.225157 ESP Fit Center **** is at 2.649827 -2.291396 -2.225157 ESP Fit Center **** is at 2.951913 -1.989310 -2.225157 ESP Fit Center **** is at 1.819852 -1.576653 -2.318279 ESP Fit Center **** is at 2.028511 -1.938061 -2.318279 ESP Fit Center **** is at 2.445829 -1.938061 -2.318279 ESP Fit Center **** is at 4.936264 0.956072 3.386643 ESP Fit Center **** is at 4.523937 0.900218 3.386643 ESP Fit Center **** is at 4.128209 0.771638 3.386643 ESP Fit Center **** is at 4.934904 1.255142 3.087785 ESP Fit Center **** is at 7.648485 -2.585144 2.755082 ESP Fit Center **** is at 2.925094 -3.627451 2.393387 ESP Fit Center **** is at 6.466178 -4.114162 2.393387 ESP Fit Center **** is at 6.827580 -3.894389 2.393387 ESP Fit Center **** is at 7.155690 -3.627451 2.393387 ESP Fit Center **** is at 7.444396 -3.318323 2.393387 ESP Fit Center **** is at 7.688320 -2.972761 2.393387 ESP Fit Center **** is at 3.168108 -4.046581 2.007973 ESP Fit Center **** is at 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ESP Fit Center **** is at 6.272460 -4.611217 1.188734 ESP Fit Center **** is at 6.655064 -4.439021 1.188734 ESP Fit Center **** is at 7.014122 -4.221962 1.188734 ESP Fit Center **** is at 7.344399 -3.963207 1.188734 ESP Fit Center **** is at 7.641079 -3.666528 1.188734 ESP Fit Center **** is at 6.730165 -4.427593 0.766856 ESP Fit Center **** is at 7.080820 -4.206225 0.766856 ESP Fit Center **** is at 7.402833 -3.944937 0.766856 ESP Fit Center **** is at 7.014122 -4.221962 0.344977 ESP Fit Center **** is at 7.344399 -3.963207 0.344977 ESP Fit Center **** is at 6.917492 -4.195348 -0.070749 ESP Fit Center **** is at 7.251386 -3.943203 -0.070749 ESP Fit Center **** is at 7.080798 -3.921108 -0.474261 ESP Fit Center **** is at 7.907510 -2.353690 2.674011 ESP Fit Center **** is at 8.189051 -2.056470 2.674011 ESP Fit Center **** is at 7.953616 -2.696680 2.394536 ESP Fit Center **** is at 8.268630 -2.423720 2.394536 ESP Fit Center **** is at 8.526292 -2.096075 2.394536 ESP Fit Center **** is at 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ESP Fit Center **** is at 8.647242 -3.093520 0.957245 ESP Fit Center **** is at 8.931903 -2.798745 0.957245 ESP Fit Center **** is at 9.172768 -2.467222 0.957245 ESP Fit Center **** is at 7.606727 -3.757234 0.551604 ESP Fit Center **** is at 7.993885 -3.600812 0.551604 ESP Fit Center **** is at 8.355505 -3.392031 0.551604 ESP Fit Center **** is at 8.684549 -3.134953 0.551604 ESP Fit Center **** is at 7.606727 -3.757234 0.142149 ESP Fit Center **** is at 7.993885 -3.600812 0.142149 ESP Fit Center **** is at 8.355505 -3.392031 0.142149 ESP Fit Center **** is at 7.589498 -3.704209 -0.263491 ESP Fit Center **** is at 7.969444 -3.550701 -0.263491 ESP Fit Center **** is at 3.195642 -4.232683 1.704023 ESP Fit Center **** is at 3.534652 -4.474091 1.704023 ESP Fit Center **** is at 3.913223 -4.646978 1.704023 ESP Fit Center **** is at 4.317671 -4.745096 1.704023 ESP Fit Center **** is at 4.733379 -4.764899 1.704023 ESP Fit Center **** is at 2.878566 -4.256113 1.358251 ESP Fit Center **** is at 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ESP Fit Center **** is at 3.512541 -5.069201 0.581310 ESP Fit Center **** is at 3.905870 -5.210468 0.581310 ESP Fit Center **** is at 4.316154 -5.290038 0.581310 ESP Fit Center **** is at 4.733775 -5.306045 0.581310 ESP Fit Center **** is at 5.148946 -5.258116 0.581310 ESP Fit Center **** is at 5.551934 -5.147373 0.581310 ESP Fit Center **** is at 5.933295 -4.976411 0.581310 ESP Fit Center **** is at 6.284089 -4.749239 0.581310 ESP Fit Center **** is at 2.582410 -4.477409 0.167495 ESP Fit Center **** is at 2.888326 -4.761257 0.167495 ESP Fit Center **** is at 3.233131 -4.996341 0.167495 ESP Fit Center **** is at 3.609122 -5.177409 0.167495 ESP Fit Center **** is at 4.007900 -5.300415 0.167495 ESP Fit Center **** is at 4.420557 -5.362614 0.167495 ESP Fit Center **** is at 4.837875 -5.362614 0.167495 ESP Fit Center **** is at 5.250533 -5.300415 0.167495 ESP Fit Center **** is at 5.649311 -5.177409 0.167495 ESP Fit Center **** is at 6.025302 -4.996341 0.167495 ESP Fit Center **** is at 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ESP Fit Center **** is at 3.195642 -4.232683 -1.787520 ESP Fit Center **** is at 3.534652 -4.474091 -1.787520 ESP Fit Center **** is at 3.913223 -4.646978 -1.787520 ESP Fit Center **** is at 4.317671 -4.745096 -1.787520 ESP Fit Center **** is at 4.733379 -4.764899 -1.787520 ESP Fit Center **** is at 5.145323 -4.705670 -1.787520 ESP Fit Center **** is at 5.538613 -4.569551 -1.787520 ESP Fit Center **** is at 5.899035 -4.361462 -1.787520 ESP Fit Center **** is at 6.213563 -4.088922 -1.787520 ESP Fit Center **** is at 2.735897 -2.784161 -2.094294 ESP Fit Center **** is at 2.824426 -3.186355 -2.094294 ESP Fit Center **** is at 2.997346 -3.560114 -2.094294 ESP Fit Center **** is at 3.246570 -3.887963 -2.094294 ESP Fit Center **** is at 3.560445 -4.154571 -2.094294 ESP Fit Center **** is at 3.924294 -4.347471 -2.094294 ESP Fit Center **** is at 4.321105 -4.457645 -2.094294 ESP Fit Center **** is at 4.732323 -4.479941 -2.094294 ESP Fit Center **** is at 5.138720 -4.413316 -2.094294 ESP Fit Center **** is at 5.521292 -4.260885 -2.094294 ESP Fit Center **** is at 5.862153 -4.029776 -2.094294 ESP Fit Center **** is at 3.263238 -1.789602 -2.355218 ESP Fit Center **** is at 3.105665 -2.170016 -2.355218 ESP Fit Center **** is at 3.051920 -2.578250 -2.355218 ESP Fit Center **** is at 3.105665 -2.986485 -2.355218 ESP Fit Center **** is at 3.263238 -3.366898 -2.355218 ESP Fit Center **** is at 3.513899 -3.693567 -2.355218 ESP Fit Center **** is at 3.840568 -3.944229 -2.355218 ESP Fit Center **** is at 4.220982 -4.101801 -2.355218 ESP Fit Center **** is at 4.629216 -4.155547 -2.355218 ESP Fit Center **** is at 5.037451 -4.101801 -2.355218 ESP Fit Center **** is at 5.417864 -3.944229 -2.355218 ESP Fit Center **** is at 3.698568 -1.797344 -2.564462 ESP Fit Center **** is at 3.487608 -2.162739 -2.564462 ESP Fit Center **** is at 3.414342 -2.578250 -2.564462 ESP Fit Center **** is at 3.487608 -2.993762 -2.564462 ESP Fit Center **** is at 3.698568 -3.359157 -2.564462 ESP Fit Center **** is at 4.021779 -3.630363 -2.564462 ESP Fit Center **** is at 4.418256 -3.774668 -2.564462 ESP Fit Center **** is at 4.840177 -3.774668 -2.564462 ESP Fit Center **** is at 5.236653 -3.630363 -2.564462 ESP Fit Center **** is at 4.216559 -1.863507 -2.717353 ESP Fit Center **** is at 3.914473 -2.165593 -2.717353 ESP Fit Center **** is at 3.803902 -2.578250 -2.717353 ESP Fit Center **** is at 3.914473 -2.990908 -2.717353 ESP Fit Center **** is at 4.216559 -3.292994 -2.717353 ESP Fit Center **** is at 4.629216 -3.403565 -2.717353 ESP Fit Center **** is at 5.041873 -3.292994 -2.717353 ESP Fit Center **** is at 4.420557 -2.216842 -2.810475 ESP Fit Center **** is at 4.211898 -2.578250 -2.810475 ESP Fit Center **** is at 4.420557 -2.939659 -2.810475 ESP Fit Center **** is at 4.837875 -2.939659 -2.810475 ESP Fit Center **** is at 4.629216 -2.578250 -2.841749 ESP Fit Center **** is at 5.002267 -1.716995 5.041257 ESP Fit Center **** is at 5.419585 -1.716995 5.009984 ESP Fit Center **** is at 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ESP Fit Center **** is at 5.932914 -0.936089 4.763970 ESP Fit Center **** is at 5.609704 -0.664883 4.763970 ESP Fit Center **** is at 5.213227 -0.520577 4.763970 ESP Fit Center **** is at 4.791306 -0.520577 4.763970 ESP Fit Center **** is at 4.394829 -0.664883 4.763970 ESP Fit Center **** is at 4.071619 -0.936089 4.763970 ESP Fit Center **** is at 3.860658 -1.301484 4.763970 ESP Fit Center **** is at 3.787392 -1.716995 4.763970 ESP Fit Center **** is at 3.860658 -2.132507 4.763970 ESP Fit Center **** is at 4.071619 -2.497902 4.763970 ESP Fit Center **** is at 4.394829 -2.769107 4.763970 ESP Fit Center **** is at 4.791306 -2.913413 4.763970 ESP Fit Center **** is at 5.213227 -2.913413 4.763970 ESP Fit Center **** is at 5.609704 -2.769107 4.763970 ESP Fit Center **** is at 5.932914 -2.497902 4.763970 ESP Fit Center **** is at 6.143875 -2.132507 4.763970 ESP Fit Center **** is at 6.579563 -1.716995 4.554726 ESP Fit Center **** is at 6.525818 -1.308761 4.554726 ESP Fit Center **** is at 6.368245 -0.928347 4.554726 ESP Fit Center **** is at 6.117583 -0.601678 4.554726 ESP Fit Center **** is at 5.790915 -0.351017 4.554726 ESP Fit Center **** is at 5.410501 -0.193444 4.554726 ESP Fit Center **** is at 5.002267 -0.139699 4.554726 ESP Fit Center **** is at 4.594032 -0.193444 4.554726 ESP Fit Center **** is at 4.213619 -0.351017 4.554726 ESP Fit Center **** is at 3.886950 -0.601678 4.554726 ESP Fit Center **** is at 3.636288 -0.928347 4.554726 ESP Fit Center **** is at 3.478715 -1.308761 4.554726 ESP Fit Center **** is at 3.424970 -1.716995 4.554726 ESP Fit Center **** is at 3.478715 -2.125230 4.554726 ESP Fit Center **** is at 3.636288 -2.505643 4.554726 ESP Fit Center **** is at 3.886950 -2.832312 4.554726 ESP Fit Center **** is at 4.213619 -3.082974 4.554726 ESP Fit Center **** is at 4.594032 -3.240546 4.554726 ESP Fit Center **** is at 5.002267 -3.294291 4.554726 ESP Fit Center **** is at 5.410501 -3.240546 4.554726 ESP Fit Center **** is at 5.790915 -3.082974 4.554726 ESP Fit Center **** is at 6.117583 -2.832312 4.554726 ESP Fit Center **** is at 6.368245 -2.505643 4.554726 ESP Fit Center **** is at 6.525818 -2.125230 4.554726 ESP Fit Center **** is at 6.906750 -1.716995 4.293802 ESP Fit Center **** is at 6.862224 -1.307588 4.293802 ESP Fit Center **** is at 5.511770 0.118070 4.293802 ESP Fit Center **** is at 5.105373 0.184695 4.293802 ESP Fit Center **** is at 4.694155 0.162400 4.293802 ESP Fit Center **** is at 4.297345 0.052226 4.293802 ESP Fit Center **** is at 3.933495 -0.140675 4.293802 ESP Fit Center **** is at 3.619620 -0.407283 4.293802 ESP Fit Center **** is at 3.370396 -0.735131 4.293802 ESP Fit Center **** is at 3.197477 -1.108891 4.293802 ESP Fit Center **** is at 3.108947 -1.511084 4.293802 ESP Fit Center **** is at 3.108947 -1.922906 4.293802 ESP Fit Center **** is at 3.197477 -2.325100 4.293802 ESP Fit Center **** is at 3.370396 -2.698859 4.293802 ESP Fit Center **** is at 3.619620 -3.026708 4.293802 ESP Fit Center **** is at 3.933495 -3.293315 4.293802 ESP Fit Center **** is at 4.297345 -3.486216 4.293802 ESP Fit Center **** is at 4.694155 -3.596390 4.293802 ESP Fit Center **** is at 5.105373 -3.618686 4.293802 ESP Fit Center **** is at 5.511770 -3.552060 4.293802 ESP Fit Center **** is at 5.894343 -3.399630 4.293802 ESP Fit Center **** is at 6.235203 -3.168520 4.293802 ESP Fit Center **** is at 6.518413 -2.869540 4.293802 ESP Fit Center **** is at 6.730729 -2.516667 4.293802 ESP Fit Center **** is at 6.862224 -2.126403 4.293802 ESP Fit Center **** is at 7.191395 -1.716995 3.987029 ESP Fit Center **** is at 5.106429 0.469653 3.987029 ESP Fit Center **** is at 4.690721 0.449851 3.987029 ESP Fit Center **** is at 4.286273 0.351733 3.987029 ESP Fit Center **** is at 3.907703 0.178845 3.987029 ESP Fit Center **** is at 3.568693 -0.062563 3.987029 ESP Fit Center **** is at 3.281496 -0.363766 3.987029 ESP Fit Center **** is at 3.056492 -0.713879 3.987029 ESP Fit Center **** is at 2.901814 -1.100247 3.987029 ESP Fit Center **** is at 2.823051 -1.508905 3.987029 ESP Fit Center **** is at 2.823051 -1.925085 3.987029 ESP Fit Center **** is at 2.901814 -2.333744 3.987029 ESP Fit Center **** is at 3.056492 -2.720112 3.987029 ESP Fit Center **** is at 3.281496 -3.070225 3.987029 ESP Fit Center **** is at 3.568693 -3.371428 3.987029 ESP Fit Center **** is at 3.907703 -3.612836 3.987029 ESP Fit Center **** is at 4.286273 -3.785723 3.987029 ESP Fit Center **** is at 4.690721 -3.883841 3.987029 ESP Fit Center **** is at 5.106429 -3.903644 3.987029 ESP Fit Center **** is at 5.518373 -3.844415 3.987029 ESP Fit Center **** is at 5.911663 -3.708296 3.987029 ESP Fit Center **** is at 6.272085 -3.500206 3.987029 ESP Fit Center **** is at 6.586613 -3.227667 3.987029 ESP Fit Center **** is at 6.843878 -2.900527 3.987029 ESP Fit Center **** is at 7.034583 -2.530612 3.987029 ESP Fit Center **** is at 7.151834 -2.131291 3.987029 ESP Fit Center **** is at 5.105181 0.705691 3.641257 ESP Fit Center **** is at 4.694265 0.688235 3.641257 ESP Fit Center **** is at 4.292209 0.601586 3.641257 ESP Fit Center **** is at 3.910581 0.448235 3.641257 ESP Fit Center **** is at 3.560358 0.232594 3.641257 ESP Fit Center **** is at 3.251616 -0.039133 3.641257 ESP Fit Center **** is at 2.993237 -0.359129 3.641257 ESP Fit Center **** is at 2.792655 -0.718188 3.641257 ESP Fit Center **** is at 2.655639 -1.105981 3.641257 ESP Fit Center **** is at 2.586131 -1.511352 3.641257 ESP Fit Center **** is at 2.586131 -1.922639 3.641257 ESP Fit Center **** is at 2.655639 -2.328010 3.641257 ESP Fit Center **** is at 2.792655 -2.715803 3.641257 ESP Fit Center **** is at 2.993237 -3.074862 3.641257 ESP Fit Center **** is at 3.251616 -3.394858 3.641257 ESP Fit Center **** is at 3.560358 -3.666585 3.641257 ESP Fit Center **** is at 3.910581 -3.882225 3.641257 ESP Fit Center **** is at 4.292209 -4.035576 3.641257 ESP Fit Center **** is at 4.694265 -4.122226 3.641257 ESP Fit Center **** is at 5.105181 -4.139682 3.641257 ESP Fit Center **** is at 5.513137 -4.087441 3.641257 ESP Fit Center **** is at 5.906395 -3.967007 3.641257 ESP Fit Center **** is at 6.273644 -3.781844 3.641257 ESP Fit Center **** is at 6.604318 -3.537279 3.641257 ESP Fit Center **** is at 6.888903 -3.240348 3.641257 ESP Fit Center **** is at 7.119213 -2.899593 3.641257 ESP Fit Center **** is at 7.288623 -2.524816 3.641257 ESP Fit Center **** is at 7.392258 -2.126800 3.641257 ESP Fit Center **** is at 2.427910 -1.309257 3.264212 ESP Fit Center **** is at 2.395820 -1.716995 3.264212 ESP Fit Center **** is at 2.427910 -2.124733 3.264212 ESP Fit Center **** is at 2.523389 -2.522432 3.264212 ESP Fit Center **** is at 2.679906 -2.900297 3.264212 ESP Fit Center **** is at 2.893607 -3.249026 3.264212 ESP Fit Center **** is at 3.159231 -3.560031 3.264212 ESP Fit Center **** is at 3.470236 -3.825655 3.264212 ESP Fit Center **** is at 3.818965 -4.039356 3.264212 ESP Fit Center **** is at 4.196830 -4.195873 3.264212 ESP Fit Center **** is at 4.594529 -4.291352 3.264212 ESP Fit Center **** is at 5.002267 -4.323442 3.264212 ESP Fit Center **** is at 5.410005 -4.291352 3.264212 ESP Fit Center **** is at 5.807703 -4.195873 3.264212 ESP Fit Center **** is at 6.185569 -4.039356 3.264212 ESP Fit Center **** is at 6.534297 -3.825655 3.264212 ESP Fit Center **** is at 6.845303 -3.560031 3.264212 ESP Fit Center **** is at 7.110926 -3.249026 3.264212 ESP Fit Center **** is at 7.324627 -2.900297 3.264212 ESP Fit Center **** is at 7.481145 -2.522432 3.264212 ESP Fit Center **** is at 7.576623 -2.124733 3.264212 ESP Fit Center **** is at 2.655815 -3.111973 2.864316 ESP Fit Center **** is at 2.896257 -3.453809 2.864316 ESP Fit Center **** is at 3.186062 -3.754935 2.864316 ESP Fit Center **** is at 3.518437 -4.008293 2.864316 ESP Fit Center **** is at 3.885592 -4.207946 2.864316 ESP Fit Center **** is at 4.278921 -4.349213 2.864316 ESP Fit Center **** is at 4.689204 -4.428782 2.864316 ESP Fit Center **** is at 5.106825 -4.444790 2.864316 ESP Fit Center **** is at 5.521996 -4.396861 2.864316 ESP Fit Center **** is at 5.924984 -4.286118 2.864316 ESP Fit Center **** is at 6.306345 -4.115156 2.864316 ESP Fit Center **** is at 6.657140 -3.887984 2.864316 ESP Fit Center **** is at 6.969145 -3.609926 2.864316 ESP Fit Center **** is at 7.235049 -3.287499 2.864316 ESP Fit Center **** is at 7.448618 -2.928261 2.864316 ESP Fit Center **** is at 7.604846 -2.540632 2.864316 ESP Fit Center **** is at 2.955461 -3.616154 2.450501 ESP Fit Center **** is at 3.261377 -3.900002 2.450501 ESP Fit Center **** is at 3.606181 -4.135086 2.450501 ESP Fit Center **** is at 3.982172 -4.316154 2.450501 ESP Fit Center **** is at 4.380950 -4.439160 2.450501 ESP Fit Center **** is at 4.793607 -4.501358 2.450501 ESP Fit Center **** is at 5.210926 -4.501358 2.450501 ESP Fit Center **** is at 5.623583 -4.439160 2.450501 ESP Fit Center **** is at 6.022361 -4.316154 2.450501 ESP Fit Center **** is at 6.398352 -4.135086 2.450501 ESP Fit Center **** is at 8.897328 0.694177 3.487635 ESP Fit Center **** is at 8.766607 1.082142 3.487635 ESP Fit Center **** is at 8.555541 1.432936 3.487635 ESP Fit Center **** is at 8.274000 1.730155 3.487635 ESP Fit Center **** is at 7.935148 1.959903 3.487635 ESP Fit Center **** is at 7.554829 2.111436 3.487635 ESP Fit Center **** is at 7.150827 2.177669 3.487635 ESP Fit Center **** is at 6.742031 2.155505 3.487635 ESP Fit Center **** is at 6.347558 2.045980 3.487635 ESP Fit Center **** is at 5.985852 1.854215 3.487635 ESP Fit Center **** is at 9.240835 0.287182 3.208160 ESP Fit Center **** is at 9.201214 0.702116 3.208160 ESP Fit Center **** is at 9.083781 1.102054 3.208160 ESP Fit Center **** is at 8.892782 1.472541 3.208160 ESP Fit Center **** is at 8.635120 1.800185 3.208160 ESP Fit Center **** is at 8.320107 2.073146 3.208160 ESP Fit Center **** is at 7.959128 2.281557 3.208160 ESP Fit Center **** is at 7.565231 2.417886 3.208160 ESP Fit Center **** is at 7.152651 2.477206 3.208160 ESP Fit Center **** is at 6.736301 2.457373 3.208160 ESP Fit Center **** is at 6.331228 2.359103 3.208160 ESP Fit Center **** is at 5.952073 2.185949 3.208160 ESP Fit Center **** is at 5.612540 1.944168 3.208160 ESP Fit Center **** is at 5.324900 1.642500 3.208160 ESP Fit Center **** is at 5.099549 1.291847 3.208160 ESP Fit Center **** is at 9.083781 -0.527691 3.208160 ESP Fit Center **** is at 9.201214 -0.127753 3.208160 ESP Fit Center **** is at 8.955223 1.826892 2.890542 ESP Fit Center **** is at 8.667581 2.127012 2.890542 ESP Fit Center **** is at 8.333357 2.374203 2.890542 ESP Fit Center **** is at 7.962165 2.561354 2.890542 ESP Fit Center **** is at 7.564683 2.683081 2.890542 ESP Fit Center **** is at 7.152347 2.735883 2.890542 ESP Fit Center **** is at 6.737018 2.718240 2.890542 ESP Fit Center **** is at 6.330645 2.630660 2.890542 ESP Fit Center **** is at 5.944919 2.475662 2.890542 ESP Fit Center **** is at 5.590935 2.257706 2.890542 ESP Fit Center **** is at 5.278878 1.983061 2.890542 ESP Fit 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2.165140 ESP Fit Center **** is at 8.153895 2.888800 2.165140 ESP Fit Center **** is at 7.763315 3.022048 2.165140 ESP Fit Center **** is at 7.357496 3.097006 2.165140 ESP Fit Center **** is at 6.945087 3.112078 2.165140 ESP Fit Center **** is at 9.153636 -1.599184 2.165140 ESP Fit Center **** is at 9.405858 -1.272546 2.165140 ESP Fit Center **** is at 9.607833 -0.912665 2.165140 ESP Fit Center **** is at 8.335934 2.927166 1.770869 ESP Fit Center **** is at 7.955988 3.080674 1.770869 ESP Fit Center **** is at 7.558376 3.179810 1.770869 ESP Fit Center **** is at 9.298393 -1.600848 1.770869 ESP Fit Center **** is at 9.539258 -1.269325 1.770869 ESP Fit Center **** is at 8.360375 2.977278 1.365228 ESP Fit Center **** is at 7.973217 3.133700 1.365228 ESP Fit Center **** is at 7.568057 3.234717 1.365228 ESP Fit Center **** is at 9.586541 -1.298870 1.365228 ESP Fit Center **** is at 8.360375 2.977278 0.955774 ESP Fit Center **** is at 7.973217 3.133700 0.955774 ESP Fit Center **** is at 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**** is at 10.169444 0.575340 2.177283 ESP Fit Center **** is at 10.126897 0.993731 2.177283 ESP Fit Center **** is at 10.001000 1.394993 2.177283 ESP Fit Center **** is at 9.796907 1.762699 2.177283 ESP Fit Center **** is at 9.522973 2.081794 2.177283 ESP Fit Center **** is at 9.190414 2.339214 2.177283 ESP Fit Center **** is at 8.812843 2.524421 2.177283 ESP Fit Center **** is at 9.796907 -0.612019 2.177283 ESP Fit Center **** is at 10.001000 -0.244313 2.177283 ESP Fit Center **** is at 10.126897 0.156949 2.177283 ESP Fit Center **** is at 10.346245 0.575340 1.798132 ESP Fit Center **** is at 10.305489 1.002151 1.798132 ESP Fit Center **** is at 10.184696 1.413536 1.798132 ESP Fit Center **** is at 9.988230 1.794627 1.798132 ESP Fit Center **** is at 9.723193 2.131649 1.798132 ESP Fit Center **** is at 9.399163 2.412422 1.798132 ESP Fit Center **** is at 9.027852 2.626799 1.798132 ESP Fit Center **** is at 8.622681 2.767030 1.798132 ESP Fit Center **** is at 9.723193 -0.980969 1.798132 ESP Fit Center **** is at 9.988230 -0.643947 1.798132 ESP Fit Center **** is at 10.184696 -0.262856 1.798132 ESP Fit Center **** is at 10.305489 0.148529 1.798132 ESP Fit Center **** is at 10.454521 0.575340 1.394039 ESP Fit Center **** is at 10.416538 0.997366 1.394039 ESP Fit Center **** is at 10.303810 1.405828 1.394039 ESP Fit Center **** is at 10.119959 1.787597 1.394039 ESP Fit Center **** is at 9.870896 2.130404 1.394039 ESP Fit Center **** is at 9.564625 2.423229 1.394039 ESP Fit Center **** is at 9.210989 2.656662 1.394039 ESP Fit Center **** is at 8.821356 2.823199 1.394039 ESP Fit Center **** is at 9.870896 -0.979724 1.394039 ESP Fit Center **** is at 10.119959 -0.636917 1.394039 ESP Fit Center **** is at 10.303810 -0.255148 1.394039 ESP Fit Center **** is at 10.416538 0.153314 1.394039 ESP Fit Center **** is at 10.490983 0.575340 0.977283 ESP Fit Center **** is at 10.454521 0.992096 0.977283 ESP Fit Center **** is at 10.346245 1.396188 0.977283 ESP Fit Center **** is at 10.169444 1.775340 0.977283 ESP Fit Center **** is at 9.929489 2.118030 0.977283 ESP Fit Center **** is at 9.633673 2.413847 0.977283 ESP Fit Center **** is at 9.290983 2.653801 0.977283 ESP Fit Center **** is at 8.911831 2.830602 0.977283 ESP Fit Center **** is at 8.507738 2.938879 0.977283 ESP Fit Center **** is at 10.169444 -0.624660 0.977283 ESP Fit Center **** is at 10.346245 -0.245508 0.977283 ESP Fit Center **** is at 10.454521 0.158584 0.977283 ESP Fit Center **** is at 10.454521 0.575340 0.560528 ESP Fit Center **** is at 10.416538 0.997366 0.560528 ESP Fit Center **** is at 10.303810 1.405828 0.560528 ESP Fit Center **** is at 10.119959 1.787597 0.560528 ESP Fit Center **** is at 9.870896 2.130404 0.560528 ESP Fit Center **** is at 9.564625 2.423229 0.560528 ESP Fit Center **** is at 9.210989 2.656662 0.560528 ESP Fit Center **** is at 8.821356 2.823199 0.560528 ESP Fit Center **** is at 8.408248 2.917488 0.560528 ESP Fit Center **** is at 10.416538 0.153314 0.560528 ESP Fit Center **** is at 9.399163 2.412422 0.156435 ESP Fit Center **** is at 9.027852 2.626799 0.156435 ESP Fit Center **** is at 8.622681 2.767030 0.156435 ESP Fit Center **** is at 6.927914 0.043126 4.625316 ESP Fit Center **** is at 7.344670 0.043126 4.588854 ESP Fit Center **** is at 7.136292 0.404047 4.588854 ESP Fit Center **** is at 6.719536 0.404047 4.588854 ESP Fit Center **** is at 6.511158 0.043126 4.588854 ESP Fit Center **** is at 6.719536 -0.317795 4.588854 ESP Fit Center **** is at 7.136292 -0.317795 4.588854 ESP Fit Center **** is at 7.748762 0.043126 4.480578 ESP Fit Center **** is at 7.638790 0.453550 4.480578 ESP Fit Center **** is at 7.338338 0.754001 4.480578 ESP Fit Center **** is at 6.927914 0.863974 4.480578 ESP Fit Center **** is at 6.517490 0.754001 4.480578 ESP Fit Center **** is at 6.217039 0.453550 4.480578 ESP Fit Center **** is at 6.107066 0.043126 4.480578 ESP Fit Center **** is at 6.217039 -0.367299 4.480578 ESP Fit Center **** is at 6.517490 -0.667750 4.480578 ESP Fit Center **** is at 6.927914 -0.777723 4.480578 ESP Fit Center **** is at 7.338338 -0.667750 4.480578 ESP Fit Center **** is at 7.638790 -0.367299 4.480578 ESP Fit Center **** is at 8.127914 0.043126 4.303777 ESP Fit Center **** is at 8.055545 0.453550 4.303777 ESP Fit Center **** is at 7.847167 0.814471 4.303777 ESP Fit Center **** is at 7.527914 1.082356 4.303777 ESP Fit Center **** is at 7.136292 1.224895 4.303777 ESP Fit Center **** is at 6.719536 1.224895 4.303777 ESP Fit Center **** is at 6.327914 1.082356 4.303777 ESP Fit Center **** is at 6.008661 0.814471 4.303777 ESP Fit Center **** is at 5.800283 0.453550 4.303777 ESP Fit Center **** is at 5.727914 0.043126 4.303777 ESP Fit Center **** is at 7.136292 -1.138644 4.303777 ESP Fit Center **** is at 7.527914 -0.996105 4.303777 ESP Fit Center **** is at 7.847167 -0.728219 4.303777 ESP Fit Center **** is at 8.055545 -0.367299 4.303777 ESP Fit Center **** is at 8.470604 0.043126 4.063822 ESP Fit Center **** is at 8.413397 0.459339 4.063822 ESP Fit Center **** is at 8.246019 0.844683 4.063822 ESP Fit Center **** is at 7.980882 1.170579 4.063822 ESP Fit Center **** is at 7.637652 1.412858 4.063822 ESP Fit Center **** is at 7.241784 1.553549 4.063822 ESP Fit Center **** is at 6.822637 1.582220 4.063822 ESP Fit Center **** is at 6.411299 1.496742 4.063822 ESP Fit Center **** is at 6.038275 1.303457 4.063822 ESP Fit Center **** is at 5.731232 1.016699 4.063822 ESP Fit Center **** is at 5.512941 0.657735 4.063822 ESP Fit Center **** is at 7.241784 -1.467298 4.063822 ESP Fit Center **** is at 7.637652 -1.326606 4.063822 ESP Fit Center **** is at 7.980882 -1.084328 4.063822 ESP Fit Center **** is at 8.246019 -0.758431 4.063822 ESP Fit Center **** is at 8.413397 -0.373087 4.063822 ESP Fit Center **** is at 8.766421 0.043126 3.768006 ESP Fit Center **** is at 8.716864 0.467114 3.768006 ESP Fit Center **** is at 8.570864 0.868246 3.768006 ESP Fit Center **** is at 8.336292 1.224895 3.768006 ESP Fit Center **** is at 8.025794 1.517834 3.768006 ESP Fit Center **** is at 7.656109 1.731272 3.768006 ESP Fit Center **** is at 7.247167 1.853701 3.768006 ESP Fit Center **** is at 6.821014 1.878522 3.768006 ESP Fit Center **** is at 6.400624 1.804396 3.768006 ESP Fit Center **** is at 6.008661 1.635319 3.768006 ESP Fit Center **** is at 5.666254 1.380407 3.768006 ESP Fit Center **** is at 5.391864 1.053402 3.768006 ESP Fit Center **** is at 5.200283 0.671932 3.768006 ESP Fit Center **** is at 7.656109 -1.645021 3.768006 ESP Fit Center **** is at 8.025794 -1.431583 3.768006 ESP Fit Center **** is at 8.336292 -1.138644 3.768006 ESP Fit Center **** is at 8.570864 -0.781995 3.768006 ESP Fit Center **** is at 8.716864 -0.380863 3.768006 ESP Fit Center **** is at 9.006375 0.043126 3.425316 ESP Fit Center **** is at 5.655676 1.686722 3.425316 ESP Fit Center **** is at 5.350865 1.396978 3.425316 ESP Fit Center **** is at 5.110619 1.051807 3.425316 ESP Fit Center **** is at 7.649774 -1.905956 3.425316 ESP Fit Center **** is at 8.027345 -1.720748 3.425316 ESP Fit Center **** is at 8.359905 -1.463328 3.425316 ESP Fit Center **** is at 8.633839 -1.144233 3.425316 ESP Fit Center **** is at 8.837932 -0.776528 3.425316 ESP Fit Center **** is at 8.963829 -0.375265 3.425316 ESP Fit Center **** is at 7.864784 -2.008333 3.046164 ESP Fit Center **** is at 8.236095 -1.793957 3.046164 ESP Fit Center **** is at 8.560124 -1.513184 3.046164 ESP Fit Center **** is at 5.869990 2.580695 2.747982 ESP Fit Center **** is at 5.496966 2.387410 2.747982 ESP Fit Center **** is at 5.189923 2.100652 2.747982 ESP Fit Center **** is at 6.279706 2.962475 2.452165 ESP Fit Center **** is at 5.859316 2.888349 2.452165 ESP Fit Center **** is at 6.701342 3.181571 2.109475 ESP Fit Center **** is at 6.281333 3.202872 2.109475 ESP Fit Center **** is at 5.865634 3.139189 2.109475 ESP Fit Center **** is at 6.918304 3.318769 1.730323 ESP Fit Center **** is at 6.493915 3.379786 1.730323 ESP Fit Center **** is at 6.065648 3.359386 1.730323 ESP Fit Center **** is at 7.116979 3.374937 1.326231 ESP Fit Center **** is at 6.703871 3.469227 1.326231 ESP Fit Center **** is at 6.280566 3.488237 1.326231 ESP Fit Center **** is at 7.207454 3.382341 0.909475 ESP Fit Center **** is at 6.803361 3.490617 0.909475 ESP Fit Center **** is at 6.386605 3.527079 0.909475 ESP Fit Center **** is at 7.506612 3.208400 0.492719 ESP Fit Center **** is at 7.116979 3.374937 0.492719 ESP Fit Center **** is at 6.703871 3.469227 0.492719 ESP Fit Center **** is at 7.323475 3.178537 0.088627 ESP Fit Center **** is at 6.918304 3.318769 0.088627 ESP Fit Center **** is at 10.516568 -0.464661 0.517179 ESP Fit Center **** is at 10.476947 -0.049726 0.517179 ESP Fit Center **** is at 10.774970 -0.464661 0.199561 ESP Fit Center **** is at 10.739716 -0.050455 0.199561 ESP Fit Center **** is at 10.987716 -0.464661 -0.150285 ESP Fit Center **** is at 10.954922 -0.047973 -0.150285 ESP Fit Center **** is at 10.857347 0.358454 -0.150285 ESP Fit Center **** is at 11.150843 -0.464661 -0.525841 ESP Fit Center **** is at 11.120719 -0.053078 -0.525841 ESP Fit Center **** is at 11.030989 0.349733 -0.525841 ESP Fit Center **** is at 11.261312 -0.464661 -0.920112 ESP Fit Center **** is at 11.232727 -0.055874 -0.920112 ESP Fit Center **** is at 11.147528 0.344956 -0.920112 ESP Fit Center **** is at 11.317066 -0.464661 -1.325753 ESP Fit Center **** is at 11.287939 -0.048115 -1.325753 ESP Fit Center **** is at 11.201122 0.360324 -1.325753 ESP Fit Center **** is at 11.058307 0.752705 -1.325753 ESP Fit Center **** is at 11.317066 -0.464661 -1.735207 ESP Fit Center **** is at 11.287939 -0.048115 -1.735207 ESP Fit Center **** is at 11.201122 0.360324 -1.735207 ESP Fit Center **** is at 11.058307 0.752705 -1.735207 ESP Fit Center **** is at 11.287939 -0.881207 -1.735207 ESP Fit Center **** is at 11.261312 -0.464661 -2.140848 ESP Fit Center **** is at 11.232727 -0.055874 -2.140848 ESP Fit Center **** is at 11.147528 0.344956 -2.140848 ESP Fit Center **** is at 11.007374 0.730028 -2.140848 ESP Fit Center **** is at 10.814991 1.091846 -2.140848 ESP Fit Center **** is at 8.426569 -3.400124 -2.140848 ESP Fit Center **** is at 11.147528 -1.274277 -2.140848 ESP Fit Center **** is at 11.232727 -0.873447 -2.140848 ESP Fit Center **** is at 11.150843 -0.464661 -2.535119 ESP Fit Center **** is at 11.120719 -0.053078 -2.535119 ESP Fit Center **** is at 11.030989 0.349733 -2.535119 ESP Fit Center **** is at 10.883566 0.735186 -2.535119 ESP Fit Center **** is at 10.681591 1.095067 -2.535119 ESP Fit Center **** is at 10.429369 1.421705 -2.535119 ESP Fit Center **** is at 10.132277 1.708138 -2.535119 ESP Fit Center **** is at 8.220820 2.360236 -2.535119 ESP Fit Center **** is at 8.220820 -3.289557 -2.535119 ESP Fit Center **** is at 8.633229 -3.274485 -2.535119 ESP Fit Center **** is at 11.030989 -1.279054 -2.535119 ESP Fit Center **** is at 11.120719 -0.876243 -2.535119 ESP Fit Center **** is at 10.987716 -0.464661 -2.910675 ESP Fit Center **** is at 10.954922 -0.047973 -2.910675 ESP Fit Center **** is at 10.857347 0.358454 -2.910675 ESP Fit Center **** is at 10.697395 0.744614 -2.910675 ESP Fit Center **** is at 10.479003 1.100997 -2.910675 ESP Fit Center **** is at 10.207549 1.418828 -2.910675 ESP Fit Center **** is at 9.889718 1.690282 -2.910675 ESP Fit Center **** is at 9.533335 1.908674 -2.910675 ESP Fit Center **** is at 9.147175 2.068626 -2.910675 ESP Fit Center **** is at 8.740748 2.166201 -2.910675 ESP Fit Center **** is at 8.324060 2.198995 -2.910675 ESP Fit Center **** is at 8.324060 -3.128316 -2.910675 ESP Fit Center **** is at 8.740748 -3.095522 -2.910675 ESP Fit Center **** is at 9.147175 -2.997948 -2.910675 ESP Fit Center **** is at 9.533335 -2.837995 -2.910675 ESP Fit Center **** is at 10.207549 -2.348150 -2.910675 ESP Fit Center **** is at 10.479003 -2.030318 -2.910675 ESP Fit Center **** is at 10.697395 -1.673935 -2.910675 ESP Fit Center **** is at 10.857347 -1.287775 -2.910675 ESP Fit Center **** is at 10.954922 -0.881348 -2.910675 ESP Fit Center **** is at 10.774970 -0.464661 -3.260521 ESP Fit Center **** is at 10.739716 -0.050455 -3.260521 ESP Fit Center **** is at 10.634968 0.351835 -3.260521 ESP Fit Center **** is at 10.463739 0.730636 -3.260521 ESP Fit Center **** is at 10.230956 1.075050 -3.260521 ESP Fit Center **** is at 9.943314 1.375169 -3.260521 ESP Fit Center **** is at 9.609090 1.622360 -3.260521 ESP Fit Center **** is at 9.237898 1.809512 -3.260521 ESP Fit Center **** is at 8.840416 1.931239 -3.260521 ESP Fit Center **** is at 8.428080 1.984041 -3.260521 ESP Fit Center **** is at 8.012751 -2.895719 -3.260521 ESP Fit Center **** is at 8.428080 -2.913362 -3.260521 ESP Fit Center **** is at 8.840416 -2.860560 -3.260521 ESP Fit Center **** is at 9.237898 -2.738833 -3.260521 ESP Fit Center **** is at 9.609090 -2.551682 -3.260521 ESP Fit Center **** is at 9.943314 -2.304491 -3.260521 ESP Fit Center **** is at 10.230956 -2.004371 -3.260521 ESP Fit Center **** is at 10.463739 -1.659957 -3.260521 ESP Fit Center **** is at 10.634968 -1.281156 -3.260521 ESP Fit Center **** is at 10.739716 -0.878866 -3.260521 ESP Fit Center **** is at 8.012034 -2.634852 -3.578140 ESP Fit Center **** is at 8.428384 -2.654685 -3.578140 ESP Fit Center **** is at 8.840963 -2.595365 -3.578140 ESP Fit Center **** is at 9.234861 -2.459036 -3.578140 ESP Fit Center **** is at 8.094208 2.274376 -2.764819 ESP Fit Center **** is at 7.797115 2.560809 -2.764819 ESP Fit Center **** is at 5.475451 3.167772 -2.764819 ESP Fit Center **** is at 4.344110 -1.910983 -2.764819 ESP Fit Center **** is at 7.872388 2.271499 -3.140375 ESP Fit Center **** is at 7.554556 2.542953 -3.140375 ESP Fit Center **** is at 7.198173 2.761345 -3.140375 ESP Fit Center **** is at 6.812014 2.921297 -3.140375 ESP Fit Center **** is at 6.405586 3.018872 -3.140375 ESP Fit Center **** is at 5.988899 3.051666 -3.140375 ESP Fit Center **** is at 5.572211 3.018872 -3.140375 ESP Fit Center **** is at 5.165784 2.921297 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**** is at 3.958296 -0.984437 -3.490221 ESP Fit Center **** is at 4.219449 -1.307869 -3.490221 ESP Fit Center **** is at 4.531506 -1.582514 -3.490221 ESP Fit Center **** is at 4.885490 -1.800470 -3.490221 ESP Fit Center **** is at 5.271800 2.459932 -3.807840 ESP Fit Center **** is at 4.892645 2.286778 -3.807840 ESP Fit Center **** is at 4.553111 2.044997 -3.807840 ESP Fit Center **** is at 4.265471 1.743329 -3.807840 ESP Fit Center **** is at 4.040120 1.392676 -3.807840 ESP Fit Center **** is at 3.885203 1.005711 -3.807840 ESP Fit Center **** is at 3.806319 0.596421 -3.807840 ESP Fit Center **** is at 3.806319 0.179599 -3.807840 ESP Fit Center **** is at 3.885203 -0.229690 -3.807840 ESP Fit Center **** is at 4.040120 -0.616655 -3.807840 ESP Fit Center **** is at 4.265471 -0.967308 -3.807840 ESP Fit Center **** is at 4.553111 -1.268977 -3.807840 ESP Fit Center **** is at 4.892645 -1.510757 -3.807840 ESP Fit Center **** is at 5.271800 -1.683911 -3.807840 ESP Fit Center **** is at 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ESP Fit Center **** is at 6.343565 -2.882375 -3.719324 ESP Fit Center **** is at 6.760320 -2.882375 -3.719324 ESP Fit Center **** is at 7.151942 -2.739837 -3.719324 ESP Fit Center **** is at 7.471196 -2.471951 -3.719324 ESP Fit Center **** is at 5.841067 -2.111030 -3.896125 ESP Fit Center **** is at 6.141518 -2.411482 -3.896125 ESP Fit Center **** is at 6.551942 -2.521455 -3.896125 ESP Fit Center **** is at 6.962367 -2.411482 -3.896125 ESP Fit Center **** is at 7.262818 -2.111030 -3.896125 ESP Fit Center **** is at 6.135187 -1.700606 -4.004402 ESP Fit Center **** is at 6.343565 -2.061527 -4.004402 ESP Fit Center **** is at 6.760320 -2.061527 -4.004402 ESP Fit Center **** is at 6.551942 -1.700606 -4.040863 ESP Fit Center **** is at 10.674809 -0.401903 -3.445394 ESP Fit Center **** is at 10.634054 0.024908 -3.445394 ESP Fit Center **** is at 10.513260 0.436293 -3.445394 ESP Fit Center **** is at 10.316794 0.817384 -3.445394 ESP Fit Center **** is at 10.051757 1.154406 -3.445394 ESP Fit 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Fit Center **** is at 9.338800 -1.173248 -4.703006 ESP Fit Center **** is at 9.547178 -0.812327 -4.703006 ESP Fit Center **** is at 9.240395 -0.401903 -4.879808 ESP Fit Center **** is at 9.130423 0.008521 -4.879808 ESP Fit Center **** is at 8.829971 0.308972 -4.879808 ESP Fit Center **** is at 8.419547 0.418945 -4.879808 ESP Fit Center **** is at 8.009123 0.308972 -4.879808 ESP Fit Center **** is at 7.708672 0.008521 -4.879808 ESP Fit Center **** is at 7.598699 -0.401903 -4.879808 ESP Fit Center **** is at 7.708672 -0.812327 -4.879808 ESP Fit Center **** is at 8.009123 -1.112779 -4.879808 ESP Fit Center **** is at 8.419547 -1.222751 -4.879808 ESP Fit Center **** is at 8.829971 -1.112779 -4.879808 ESP Fit Center **** is at 9.130423 -0.812327 -4.879808 ESP Fit Center **** is at 8.836303 -0.401903 -4.988084 ESP Fit Center **** is at 8.627925 -0.040982 -4.988084 ESP Fit Center **** is at 8.211169 -0.040982 -4.988084 ESP Fit Center **** is at 8.002791 -0.401903 -4.988084 ESP Fit Center **** 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at 8.228776 2.850850 -1.087616 ESP Fit Center **** is at 10.858359 1.317799 -1.504371 ESP Fit Center **** is at 10.674508 1.699568 -1.504371 ESP Fit Center **** is at 10.425445 2.042375 -1.504371 ESP Fit Center **** is at 10.119174 2.335200 -1.504371 ESP Fit Center **** is at 9.765538 2.568633 -1.504371 ESP Fit Center **** is at 9.375905 2.735170 -1.504371 ESP Fit Center **** is at 8.962797 2.829459 -1.504371 ESP Fit Center **** is at 8.539492 2.848470 -1.504371 ESP Fit Center **** is at 10.739245 1.325507 -1.908464 ESP Fit Center **** is at 10.542779 1.706598 -1.908464 ESP Fit Center **** is at 10.277742 2.043620 -1.908464 ESP Fit Center **** is at 9.953712 2.324394 -1.908464 ESP Fit Center **** is at 9.582401 2.538770 -1.908464 ESP Fit Center **** is at 9.177230 2.679001 -1.908464 ESP Fit Center **** is at 8.752841 2.740019 -1.908464 ESP Fit Center **** is at 8.324574 2.719618 -1.908464 ESP Fit Center **** is at 10.351456 1.674670 -2.287616 ESP Fit Center **** is at 10.077522 1.993765 -2.287616 ESP Fit Center **** is at 9.744963 2.251185 -2.287616 ESP Fit Center **** is at 9.367392 2.436392 -2.287616 ESP Fit Center **** is at 8.960268 2.541804 -2.287616 ESP Fit Center **** is at 8.540259 2.563104 -2.287616 ESP Fit Center **** is at 9.743412 1.962020 -2.630306 ESP Fit Center **** is at 9.373727 2.175458 -2.630306 ESP Fit Center **** is at 8.964785 2.297887 -2.630306 ESP Fit Center **** is at 8.538632 2.322707 -2.630306 ESP Fit Center **** is at 7.775229 1.981779 -3.668529 ESP Fit Center **** is at 7.451200 2.262552 -3.668529 ESP Fit Center **** is at 7.079889 2.476928 -3.668529 ESP Fit Center **** is at 6.674717 2.617160 -3.668529 ESP Fit Center **** is at 7.848944 1.612828 -4.047681 ESP Fit Center **** is at 7.575010 1.931923 -4.047681 ESP Fit Center **** is at 7.242450 2.189344 -4.047681 ESP Fit Center **** is at 6.864880 2.374551 -4.047681 ESP Fit Center **** is at 6.457756 2.479962 -4.047681 ESP Fit Center **** is at 6.037747 2.501263 -4.047681 ESP Fit Center **** is at 5.622048 2.437580 -4.047681 ESP Fit Center **** is at 5.227677 2.291521 -4.047681 ESP Fit Center **** is at 4.870781 2.069066 -4.047681 ESP Fit Center **** is at 4.565970 1.779322 -4.047681 ESP Fit Center **** is at 4.325724 1.434151 -4.047681 ESP Fit Center **** is at 4.159878 1.047684 -4.047681 ESP Fit Center **** is at 4.870781 -1.218127 -4.047681 ESP Fit Center **** is at 5.227677 -1.440582 -4.047681 ESP Fit Center **** is at 5.622048 -1.586641 -4.047681 ESP Fit Center **** is at 6.037747 -1.650324 -4.047681 ESP Fit Center **** is at 6.457756 -1.629023 -4.047681 ESP Fit Center **** is at 7.785969 1.250590 -4.390371 ESP Fit Center **** is at 7.551397 1.607239 -4.390371 ESP Fit Center **** is at 7.240899 1.900178 -4.390371 ESP Fit Center **** is at 6.871214 2.113616 -4.390371 ESP Fit Center **** is at 6.462273 2.236045 -4.390371 ESP Fit Center **** is at 6.036120 2.260866 -4.390371 ESP Fit Center **** is at 5.615730 2.186740 -4.390371 ESP Fit Center **** is at 5.223766 2.017663 -4.390371 ESP Fit Center **** is at 4.881359 1.762751 -4.390371 ESP Fit Center **** is at 4.606969 1.435746 -4.390371 ESP Fit Center **** is at 4.415388 1.054276 -4.390371 ESP Fit Center **** is at 4.316944 0.638907 -4.390371 ESP Fit Center **** is at 4.316944 0.212032 -4.390371 ESP Fit Center **** is at 4.415388 -0.203337 -4.390371 ESP Fit Center **** is at 4.606969 -0.584806 -4.390371 ESP Fit Center **** is at 4.881359 -0.911812 -4.390371 ESP Fit Center **** is at 5.223766 -1.166724 -4.390371 ESP Fit Center **** is at 5.615730 -1.335800 -4.390371 ESP Fit Center **** is at 6.036120 -1.409927 -4.390371 ESP Fit Center **** is at 6.462273 -1.385106 -4.390371 ESP Fit Center **** is at 6.871214 -1.262677 -4.390371 ESP Fit Center **** is at 7.628502 0.841682 -4.686188 ESP Fit Center **** is at 7.461124 1.227027 -4.686188 ESP Fit Center **** is at 7.195987 1.552923 -4.686188 ESP Fit Center **** is at 6.852757 1.795202 -4.686188 ESP Fit Center **** is at 6.456889 1.935893 -4.686188 ESP Fit Center **** is at 6.037742 1.964564 -4.686188 ESP Fit Center **** is at 5.626404 1.879086 -4.686188 ESP Fit Center **** is at 5.253380 1.685801 -4.686188 ESP Fit Center **** is at 4.946337 1.399043 -4.686188 ESP Fit Center **** is at 4.728046 1.040079 -4.686188 ESP Fit Center **** is at 4.614698 0.635533 -4.686188 ESP Fit Center **** is at 4.614698 0.215407 -4.686188 ESP Fit Center **** is at 4.728046 -0.189140 -4.686188 ESP Fit Center **** is at 4.946337 -0.548104 -4.686188 ESP Fit Center **** is at 5.253380 -0.834862 -4.686188 ESP Fit Center **** is at 5.626404 -1.028147 -4.686188 ESP Fit Center **** is at 6.037742 -1.113624 -4.686188 ESP Fit Center **** is at 6.456889 -1.084954 -4.686188 ESP Fit Center **** is at 6.852757 -0.944262 -4.686188 ESP Fit Center **** is at 7.195987 -0.701984 -4.686188 ESP Fit Center **** is at 7.343019 0.425470 -4.926142 ESP Fit Center **** is at 7.270650 0.835894 -4.926142 ESP Fit Center **** is at 7.062273 1.196815 -4.926142 ESP Fit Center **** is at 6.743019 1.464700 -4.926142 ESP Fit Center **** is at 6.351397 1.607239 -4.926142 ESP Fit Center **** is at 5.934641 1.607239 -4.926142 ESP Fit Center **** is at 5.543019 1.464700 -4.926142 ESP Fit Center **** is at 5.223766 1.196815 -4.926142 ESP Fit Center **** is at 5.015388 0.835894 -4.926142 ESP Fit Center **** is at 4.943019 0.425470 -4.926142 ESP Fit Center **** is at 5.015388 0.015045 -4.926142 ESP Fit Center **** is at 5.223766 -0.345875 -4.926142 ESP Fit Center **** is at 5.543019 -0.613761 -4.926142 ESP Fit Center **** is at 5.934641 -0.756300 -4.926142 ESP Fit Center **** is at 6.351397 -0.756300 -4.926142 ESP Fit Center **** is at 6.743019 -0.613761 -4.926142 ESP Fit Center **** is at 7.062273 -0.345875 -4.926142 ESP Fit Center **** is at 7.270650 0.015045 -4.926142 ESP Fit Center **** is at 6.963868 0.425470 -5.102943 ESP Fit Center **** is at 6.853895 0.835894 -5.102943 ESP Fit Center **** is at 6.553443 1.136345 -5.102943 ESP Fit Center **** is at 6.143019 1.246318 -5.102943 ESP Fit Center **** is at 5.732595 1.136345 -5.102943 ESP Fit Center **** is at 5.432144 0.835894 -5.102943 ESP Fit Center **** is at 5.322171 0.425470 -5.102943 ESP Fit Center **** is at 5.432144 0.015045 -5.102943 ESP Fit Center **** is at 5.732595 -0.285406 -5.102943 ESP Fit Center **** is at 6.143019 -0.395379 -5.102943 ESP Fit Center **** is at 6.553443 -0.285406 -5.102943 ESP Fit Center **** is at 6.853895 0.015045 -5.102943 ESP Fit Center **** is at 6.559775 0.425470 -5.211219 ESP Fit Center **** is at 6.351397 0.786391 -5.211219 ESP Fit Center **** is at 5.934641 0.786391 -5.211219 ESP Fit Center **** is at 5.726264 0.425470 -5.211219 ESP Fit Center **** is at 5.934641 0.064549 -5.211219 ESP Fit Center **** is at 6.351397 0.064549 -5.211219 ESP Fit Center **** is at 6.143019 0.425470 -5.247681 ESP Fit Center **** is at 7.382818 3.114125 -0.120228 ESP Fit Center **** is at 7.005248 3.299332 -0.120228 ESP Fit Center **** is at 6.598124 3.404744 -0.120228 ESP Fit Center **** is at 7.915597 2.906560 -0.499379 ESP Fit Center **** is at 7.591568 3.187334 -0.499379 ESP Fit Center **** is at 7.220257 3.401710 -0.499379 ESP Fit Center **** is at 6.815086 3.541941 -0.499379 ESP Fit Center **** is at 8.063301 2.905315 -0.903472 ESP Fit Center **** is at 7.757030 3.198140 -0.903472 ESP Fit Center **** is at 7.403394 3.431573 -0.903472 ESP Fit Center **** is at 7.013761 3.598110 -0.903472 ESP Fit Center **** is at 6.600653 3.692399 -0.903472 ESP Fit Center **** is at 8.121894 2.892941 -1.320228 ESP Fit Center **** is at 7.826078 3.188758 -1.320228 ESP Fit Center **** is at 7.483387 3.428712 -1.320228 ESP Fit Center **** is at 7.104236 3.605513 -1.320228 ESP Fit Center **** is at 6.700143 3.713790 -1.320228 ESP Fit Center **** is at 6.283387 3.750251 -1.320228 ESP Fit Center **** is at 8.063301 2.905315 -1.736983 ESP Fit Center **** is at 7.757030 3.198140 -1.736983 ESP Fit Center **** is at 7.403394 3.431573 -1.736983 ESP Fit Center **** is at 7.013761 3.598110 -1.736983 ESP Fit Center **** is at 6.600653 3.692399 -1.736983 ESP Fit Center **** is at 6.177348 3.711410 -1.736983 ESP Fit Center **** is at 7.915597 2.906560 -2.141076 ESP Fit Center **** is at 7.591568 3.187334 -2.141076 ESP Fit Center **** is at 7.220257 3.401710 -2.141076 ESP Fit Center **** is at 6.815086 3.541941 -2.141076 ESP Fit Center **** is at 6.390697 3.602959 -2.141076 ESP Fit Center **** is at 5.962430 3.582558 -2.141076 ESP Fit Center **** is at 7.989312 2.537610 -2.520228 ESP Fit Center **** is at 7.715378 2.856705 -2.520228 ESP Fit Center **** is at 7.382818 3.114125 -2.520228 ESP Fit Center **** is at 7.005248 3.299332 -2.520228 ESP Fit Center **** is at 6.598124 3.404744 -2.520228 ESP Fit Center **** is at 6.178115 3.426044 -2.520228 ESP Fit Center **** is at 5.762416 3.362362 -2.520228 ESP Fit Center **** is at 7.381267 2.824960 -2.862918 ESP Fit Center **** is at 7.011583 3.038398 -2.862918 ESP Fit Center **** is at 6.602641 3.160827 -2.862918 ESP Fit Center **** is at 6.176488 3.185647 -2.862918 ESP Fit Center **** is at 3.451811 -1.503893 -2.373321 ESP Fit Center **** is at 2.860896 0.410795 -2.752472 ESP Fit Center **** is at 2.860896 -0.009754 -2.752472 ESP Fit Center **** is at 2.945552 -0.421694 -2.752472 ESP Fit Center **** is at 3.111398 -0.808160 -2.752472 ESP Fit Center **** is at 3.351644 -1.153331 -2.752472 ESP Fit Center **** is at 3.656455 -1.443076 -2.752472 ESP Fit Center **** is at 4.013351 -1.665531 -2.752472 ESP Fit Center **** is at 3.392644 1.210797 -3.095163 ESP Fit Center **** is at 3.201062 0.829327 -3.095163 ESP Fit Center **** is at 3.102618 0.413958 -3.095163 ESP Fit Center **** is at 3.102618 -0.012917 -3.095163 ESP Fit Center **** is at 3.201062 -0.428286 -3.095163 ESP Fit Center **** is at 3.392644 -0.809755 -3.095163 ESP Fit Center **** is at 3.667034 -1.136760 -3.095163 ESP Fit Center **** is at 3.400372 0.410584 -3.390979 ESP Fit Center **** is at 3.400372 -0.009542 -3.390979 ESP Fit Center **** is at 3.513721 -0.414089 -3.390979 ESP Fit Center **** is at 3.732011 -0.773052 -3.390979 Entering OneElI... OneElI was handed 2147118073 working-precision words. Calculate electrostatic properties NBasis = 556 MinDer = 0 MaxDer = 0 NGrid = 13502 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 2 Levels= 1 BoxLen= 26.77 SMaxX= 31.34 Shift= 14.409440 5.694904 5.381337 Box 1 Number 0 centers from 1 to 148: Box 2 Number 4 centers from 149 to 176: ShPair: Thresh= 1.00D-06 NBox= 2 BxSize= 2.68D+01 RnKept= 1.31D+01 NSMCal= 15576 NSMKep= 4409 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 59530318 NTPThr= 100 NPartT= 12 Incr= 512 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs PRISM was handed 178566107 working-precision words and 4409 shell-pairs IPart= 6 NShTot= 4914728 NBatch= 5035 AvBLen= 976.1 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 4901226 NBatch= 4997 AvBLen= 980.8 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 4968736 NBatch= 5101 AvBLen= 974.1 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 5252278 NBatch= 5601 AvBLen= 937.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 10 NShTot= 4752704 NBatch= 4800 AvBLen= 990.1 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 11 NShTot= 4698696 NBatch= 4730 AvBLen= 993.4 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 4847218 NBatch= 4930 AvBLen= 983.2 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 2 NShTot= 5076752 NBatch= 5220 AvBLen= 972.6 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 8 NShTot= 4860720 NBatch= 4948 AvBLen= 982.4 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 5063250 NBatch= 5205 AvBLen= 972.8 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 4 NShTot= 5022744 NBatch= 5170 AvBLen= 971.5 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 5171266 NBatch= 5475 AvBLen= 944.5 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 13449 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00152 RRMS= 0.05819: ESP charges: 1 1 C 0.467190 2 C -0.418546 3 O -0.717622 4 O -0.559966 5 C 0.807448 6 N -0.315998 7 C 0.644276 8 O -0.525603 9 N -0.285136 10 C 0.188911 11 C -0.544253 12 H 0.043271 13 H 0.115961 14 H 0.107982 15 C 0.064075 16 C 0.587858 17 H 0.256428 18 H 0.117028 19 H 0.469211 20 F -0.175942 21 F -0.175099 22 F -0.190375 23 C -0.178104 24 C -0.098024 25 C 0.071099 26 C -0.287171 27 C 0.327536 28 H 0.206988 29 C 0.752657 30 Cl -0.075205 31 H 0.194205 32 F -0.161232 33 N -0.689441 34 O -0.456713 35 H 0.394553 36 S 0.868580 37 N -0.449323 38 O -0.470378 39 O -0.480828 40 C -0.138794 41 C 0.596487 42 H 0.135264 43 H 0.137158 44 H 0.075441 45 C -0.459458 46 C -0.656329 47 H 0.011199 48 H 0.125888 49 H 0.120602 50 H 0.120313 51 H 0.168792 52 H 0.165593 53 H 0.167546 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.510460 2 C -0.077575 3 O -0.248411 4 O -0.559966 5 C 0.807448 6 N -0.315998 7 C 0.644276 8 O -0.525603 9 N -0.285136 10 C 0.188911 11 C -0.287825 15 C 0.064075 16 C 0.587858 20 F -0.175942 21 F -0.175099 22 F -0.190375 23 C 0.028883 24 C -0.098024 25 C 0.071099 26 C -0.092966 27 C 0.327536 29 C 0.752657 30 Cl -0.075205 32 F -0.161232 33 N -0.294888 34 O -0.456713 36 S 0.868580 37 N -0.449323 38 O -0.470378 39 O -0.480828 40 C 0.209068 41 C 0.607686 45 C -0.092655 46 C -0.154397 Charge= -0.00000 Dipole= -0.9147 9.8321 -3.1521 Tot= 10.3654 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.588735 2 Atom -14.716075 3 Atom -22.276490 4 Atom -22.311322 5 Atom -14.549697 6 Atom -18.214653 7 Atom -14.506491 8 Atom -22.316240 9 Atom -18.223405 10 Atom -14.580136 11 Atom -14.677013 12 Atom -1.089823 13 Atom -1.099082 14 Atom -1.093502 15 Atom -14.608071 16 Atom -14.373986 17 Atom -1.046277 18 Atom -1.099609 19 Atom -0.948570 20 Atom -26.496911 21 Atom -26.511678 22 Atom -26.484436 23 Atom -14.677555 24 Atom -14.652135 25 Atom -14.594604 26 Atom -14.681145 27 Atom -14.570352 28 Atom -1.073254 29 Atom -14.550281 30 Atom -64.345537 31 Atom -1.051149 32 Atom -26.521247 33 Atom -18.256836 34 Atom -22.325736 35 Atom -0.950083 36 Atom -58.910352 37 Atom -18.260169 38 Atom -22.346364 39 Atom -22.345700 40 Atom -14.658639 41 Atom -14.651296 42 Atom -1.068533 43 Atom -1.079316 44 Atom -1.076360 45 Atom -14.707910 46 Atom -14.710404 47 Atom -1.097253 48 Atom -1.091502 49 Atom -1.101576 50 Atom -1.095009 51 Atom -1.091098 52 Atom -1.090258 53 Atom -1.094243 54 Fit 0.002755 55 Fit -0.000864 56 Fit -0.002694 57 Fit 0.007748 58 Fit -0.001184 59 Fit 0.026048 60 Fit 0.009904 61 Fit 0.014715 62 Fit 0.011611 63 Fit 0.011426 64 Fit 0.022997 65 Fit 0.012776 66 Fit 0.012428 67 Fit 0.018013 68 Fit 0.013129 69 Fit 0.012269 70 Fit 0.015332 71 Fit 0.012440 72 Fit 0.014601 73 Fit 0.012363 74 Fit 0.012508 75 Fit 0.013418 76 Fit 0.013988 77 Fit 0.013829 78 Fit 0.013478 79 Fit 0.012362 80 Fit 0.012016 81 Fit 0.012309 82 Fit 0.012564 83 Fit 0.023321 84 Fit 0.011941 85 Fit 0.011875 86 Fit 0.012524 87 Fit 0.019273 88 Fit 0.012454 89 Fit 0.012039 90 Fit 0.013190 91 Fit -0.006470 92 Fit -0.011665 93 Fit 0.000332 94 Fit 0.008865 95 Fit 0.002340 96 Fit -0.012147 97 Fit -0.017893 98 Fit -0.012736 99 Fit -0.002597 100 Fit 0.008499 101 Fit -0.003052 102 Fit -0.016964 103 Fit -0.024790 104 Fit -0.025727 105 Fit -0.020998 106 Fit -0.009442 107 Fit 0.000153 108 Fit 0.010193 109 Fit 0.020272 110 Fit -0.002630 111 Fit -0.017369 112 Fit -0.027263 113 Fit -0.031734 114 Fit -0.030835 115 Fit -0.025797 116 Fit -0.018289 117 Fit -0.003330 118 Fit -0.017798 119 Fit -0.028398 120 Fit -0.034804 121 Fit 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**** Fit 0.023347 **** Fit 0.023462 **** Fit 0.022473 **** Fit 0.022070 **** Fit 0.021804 **** Fit 0.021637 **** Fit 0.021513 **** Fit 0.021340 **** Fit 0.021426 **** Fit 0.020997 **** Fit 0.020644 **** Fit 0.020361 **** Fit 0.020109 **** Fit 0.019821 **** Fit 0.019402 **** Fit 0.019763 **** Fit 0.019368 **** Fit 0.019004 **** Fit 0.018604 **** Fit -0.016785 **** Fit 0.011627 **** Fit 0.008090 **** Fit 0.003501 **** Fit -0.001736 **** Fit -0.006876 **** Fit -0.011044 **** Fit -0.013318 **** Fit 0.013341 **** Fit 0.012088 **** Fit 0.009896 **** Fit 0.006793 **** Fit 0.003027 **** Fit -0.000873 **** Fit -0.004143 **** Fit 0.009126 **** Fit 0.006519 **** Fit 0.003605 **** Fit 0.001002 ----------------------------------------------------------------- Leave Link 602 at Mon May 6 09:36:58 2024, MaxMem= 2147483648 cpu: 6.1 elap: 0.7 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 0.031971681 -0.013047516 0.026205693 2 6 -0.004746987 0.005463553 -0.003038579 3 8 0.018499875 0.010001911 0.000959341 4 8 0.059409372 -0.034063957 0.013141280 5 6 -0.063520394 0.067129252 -0.014459017 6 7 0.000931350 -0.028142620 0.010749196 7 6 0.066863756 0.022988205 -0.009213883 8 8 -0.068239441 -0.028838052 -0.006576433 9 7 -0.053415385 -0.015929088 -0.014489707 10 6 0.018672978 0.018331256 0.003029024 11 6 0.039431089 -0.017866603 0.006749428 12 1 -0.020270164 -0.003366790 0.000647416 13 1 0.001722503 -0.012263065 -0.001180898 14 1 -0.008018994 0.005552486 0.000366128 15 6 0.046032292 -0.010431204 0.032987350 16 6 0.027134649 -0.032803721 -0.009093908 17 1 -0.010907469 0.004110168 -0.001179960 18 1 0.010065495 0.004121529 -0.004230308 19 1 -0.035347600 0.022230273 -0.007200511 20 9 -0.040702020 0.015858861 -0.045315701 21 9 -0.034775574 0.028049983 0.048289049 22 9 0.067395096 0.008151527 -0.003002027 23 6 0.005084178 0.038051648 -0.017109492 24 6 -0.010630378 -0.013394603 -0.003443715 25 6 0.027867450 -0.023666412 0.028919722 26 6 -0.020310072 0.035950601 -0.027986697 27 6 -0.023606965 -0.056486814 0.004130569 28 1 -0.008560811 0.000683085 -0.005917239 29 6 -0.076855520 -0.055826339 -0.038489522 30 17 0.011516768 0.005934378 0.007003889 31 1 0.007483189 0.005068540 0.003985782 32 9 -0.024309556 0.017321999 -0.011924883 33 7 -0.029368965 -0.027674143 -0.002682348 34 8 0.064281216 0.043722264 0.025810887 35 1 0.021884202 0.023682098 0.003466326 36 16 -0.094754115 -0.093582374 -0.093319801 37 7 0.027765341 -0.031083201 0.035448602 38 8 0.077088429 0.070113634 -0.001820740 39 8 0.000348560 0.050301292 0.081382529 40 6 -0.000214586 -0.003325796 -0.003432228 41 6 0.002741973 0.008035262 0.007292847 42 1 -0.001199662 -0.014526520 0.002055822 43 1 -0.006174076 0.005170306 0.012389560 44 1 -0.002150783 0.008913381 -0.009898644 45 6 -0.002424549 -0.008855694 -0.013296319 46 6 -0.004060852 -0.007255092 -0.003444017 47 1 0.013733721 0.002613965 -0.009525545 48 1 0.004880599 -0.003634261 -0.010966187 49 1 0.006827293 0.003046088 0.008683801 50 1 -0.011524295 -0.001749368 0.003496787 51 1 0.007187064 -0.004186072 -0.008347333 52 1 -0.007576213 -0.004573471 0.006048134 53 1 -0.003154692 0.015975229 0.007346480 ------------------------------------------------------------------- Cartesian Forces: Max 0.094754115 RMS 0.029463046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097586072 RMS 0.017871694 Search for a local minimum. Step number 1 out of a maximum of 284 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 0.00230 0.00230 0.00230 Eigenvalues --- 0.00452 0.00519 0.00563 0.00588 0.00682 Eigenvalues --- 0.00864 0.01072 0.01109 0.01137 0.01188 Eigenvalues --- 0.01200 0.01251 0.01363 0.01402 0.01417 Eigenvalues --- 0.01418 0.01435 0.01472 0.01595 0.01616 Eigenvalues --- 0.01734 0.01964 0.02032 0.02059 0.02134 Eigenvalues --- 0.02267 0.02320 0.02461 0.02541 0.03921 Eigenvalues --- 0.04885 0.05236 0.05302 0.05557 0.05622 Eigenvalues --- 0.05630 0.05704 0.05732 0.05740 0.05751 Eigenvalues --- 0.07183 0.07384 0.07402 0.07773 0.09593 Eigenvalues --- 0.10515 0.11266 0.15344 0.15996 0.15999 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16064 0.16553 0.17042 0.17928 0.18205 Eigenvalues --- 0.20287 0.20612 0.22000 0.23001 0.23456 Eigenvalues --- 0.23942 0.24984 0.24989 0.24995 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27420 Eigenvalues --- 0.27807 0.27911 0.28052 0.29338 0.30149 Eigenvalues --- 0.31718 0.31835 0.32914 0.33043 0.33598 Eigenvalues --- 0.33680 0.33706 0.33770 0.33788 0.33792 Eigenvalues --- 0.33804 0.33821 0.33868 0.33875 0.33898 Eigenvalues --- 0.33965 0.33999 0.34004 0.34018 0.34071 Eigenvalues --- 0.34246 0.34699 0.35029 0.36783 0.37279 Eigenvalues --- 0.38551 0.38990 0.39290 0.40556 0.41537 Eigenvalues --- 0.42176 0.43292 0.44425 0.48917 0.49178 Eigenvalues --- 0.49609 0.49794 0.53655 0.55031 0.55169 Eigenvalues --- 0.56785 0.57800 0.58609 0.71343 0.71349 Eigenvalues --- 0.88769 0.88849 0.89847 RFO step: Lambda=-1.59171412D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.10883398 RMS(Int)= 0.00217707 Iteration 2 RMS(Cart)= 0.00463997 RMS(Int)= 0.00018720 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00018715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92026 -0.00792 0.00000 -0.01089 -0.01089 2.90937 R2 2.68699 -0.02888 0.00000 -0.03007 -0.03007 2.65692 R3 2.80689 -0.01213 0.00000 -0.01470 -0.01470 2.79219 R4 2.07300 -0.01689 0.00000 -0.02045 -0.02045 2.05255 R5 2.07829 -0.01199 0.00000 -0.01462 -0.01462 2.06367 R6 2.07634 -0.00945 0.00000 -0.01149 -0.01149 2.06485 R7 2.07324 -0.01137 0.00000 -0.01377 -0.01377 2.05947 R8 1.86774 -0.04212 0.00000 -0.03876 -0.03876 1.82898 R9 2.33505 -0.06968 0.00000 -0.04025 -0.04025 2.29480 R10 2.68433 -0.02507 0.00000 -0.02548 -0.02546 2.65887 R11 2.73740 -0.00012 0.00000 0.00052 0.00051 2.73791 R12 2.69141 -0.02558 0.00000 -0.02691 -0.02688 2.66453 R13 2.81314 -0.02703 0.00000 -0.03301 -0.03301 2.78013 R14 2.33004 -0.07396 0.00000 -0.04229 -0.04229 2.28775 R15 2.66451 -0.02687 0.00000 -0.02772 -0.02771 2.63680 R16 2.78942 -0.05563 0.00000 -0.06662 -0.06664 2.72277 R17 2.52150 -0.01753 0.00000 -0.01415 -0.01418 2.50732 R18 2.93424 -0.02404 0.00000 -0.03354 -0.03354 2.90070 R19 1.99649 0.00842 0.00000 0.00928 0.00928 2.00576 R20 2.53182 0.01490 0.00000 0.01215 0.01216 2.54399 R21 2.83493 -0.04679 0.00000 -0.05881 -0.05879 2.77615 R22 2.60261 -0.06155 0.00000 -0.05680 -0.05680 2.54581 R23 2.60974 -0.06401 0.00000 -0.05970 -0.05970 2.55004 R24 2.60704 -0.06780 0.00000 -0.06298 -0.06298 2.54406 R25 2.77983 -0.03418 0.00000 -0.04015 -0.04016 2.73968 R26 1.99229 0.00838 0.00000 0.00918 0.00918 2.00147 R27 2.54414 0.02412 0.00000 0.02047 0.02045 2.56458 R28 2.84664 0.00179 0.00000 0.00227 0.00227 2.84891 R29 2.74994 -0.03521 0.00000 -0.03958 -0.03959 2.71034 R30 3.26203 0.00597 0.00000 0.00739 0.00739 3.26942 R31 2.50969 0.01844 0.00000 0.01473 0.01473 2.52442 R32 2.00270 0.00986 0.00000 0.01095 0.01095 2.01365 R33 2.52725 -0.03012 0.00000 -0.02471 -0.02471 2.50254 R34 2.65950 -0.01569 0.00000 -0.01573 -0.01573 2.64377 R35 2.33468 -0.08108 0.00000 -0.04680 -0.04680 2.28788 R36 1.81804 0.03214 0.00000 0.02740 0.02740 1.84544 R37 3.22628 -0.01379 0.00000 -0.01636 -0.01636 3.20992 R38 3.31368 -0.04005 0.00000 -0.05257 -0.05257 3.26111 R39 2.86648 -0.09759 0.00000 -0.06762 -0.06762 2.79885 R40 2.86651 -0.09038 0.00000 -0.06264 -0.06264 2.80388 R41 2.82276 -0.01028 0.00000 -0.01269 -0.01269 2.81006 R42 2.89304 -0.01363 0.00000 -0.01821 -0.01821 2.87483 R43 2.07331 -0.01440 0.00000 -0.01744 -0.01744 2.05586 R44 2.07689 -0.01463 0.00000 -0.01780 -0.01780 2.05909 R45 2.07553 -0.00978 0.00000 -0.01188 -0.01188 2.06365 R46 2.92561 -0.00936 0.00000 -0.01294 -0.01294 2.91268 R47 2.92335 -0.00333 0.00000 -0.00459 -0.00459 2.91876 R48 2.07661 -0.01460 0.00000 -0.01776 -0.01776 2.05885 R49 2.07873 -0.01252 0.00000 -0.01527 -0.01527 2.06346 R50 2.07720 -0.01054 0.00000 -0.01283 -0.01283 2.06437 R51 2.07502 -0.01107 0.00000 -0.01343 -0.01343 2.06159 R52 2.07682 -0.01159 0.00000 -0.01410 -0.01410 2.06272 R53 2.07542 -0.00962 0.00000 -0.01169 -0.01169 2.06374 R54 2.07210 -0.01515 0.00000 -0.01832 -0.01832 2.05378 A1 1.89790 0.01205 0.00000 0.02480 0.02502 1.92292 A2 1.89560 0.01249 0.00000 0.02213 0.02240 1.91800 A3 1.87669 -0.00059 0.00000 0.00632 0.00631 1.88300 A4 1.97598 -0.02098 0.00000 -0.04019 -0.04056 1.93542 A5 1.91207 0.00290 0.00000 0.00419 0.00346 1.91553 A6 1.90301 -0.00482 0.00000 -0.01477 -0.01512 1.88789 A7 1.90925 0.00295 0.00000 0.00572 0.00571 1.91496 A8 1.90852 0.00187 0.00000 0.00309 0.00308 1.91160 A9 1.91339 0.00247 0.00000 0.00501 0.00500 1.91839 A10 1.91124 -0.00333 0.00000 -0.00699 -0.00699 1.90425 A11 1.90974 -0.00145 0.00000 -0.00182 -0.00185 1.90789 A12 1.91166 -0.00251 0.00000 -0.00501 -0.00502 1.90665 A13 1.90871 -0.00865 0.00000 -0.01639 -0.01639 1.89232 A14 2.12022 0.00794 0.00000 0.01091 0.01090 2.13111 A15 2.05245 0.01407 0.00000 0.01997 0.01996 2.07241 A16 2.11018 -0.02205 0.00000 -0.03104 -0.03103 2.07915 A17 2.04342 0.01718 0.00000 0.02595 0.02600 2.06942 A18 2.10944 -0.01310 0.00000 -0.01966 -0.01969 2.08975 A19 2.13024 -0.00410 0.00000 -0.00636 -0.00640 2.12384 A20 2.10446 0.00373 0.00000 0.00602 0.00598 2.11044 A21 2.12462 -0.00910 0.00000 -0.01456 -0.01453 2.11009 A22 2.05396 0.00532 0.00000 0.00837 0.00834 2.06229 A23 2.00597 -0.01071 0.00000 -0.01500 -0.01499 1.99098 A24 2.19159 0.00263 0.00000 0.00473 0.00473 2.19633 A25 2.08561 0.00808 0.00000 0.01027 0.01025 2.09586 A26 2.07283 0.00489 0.00000 0.00665 0.00660 2.07942 A27 2.17822 -0.00889 0.00000 -0.01286 -0.01284 2.16538 A28 2.03211 0.00400 0.00000 0.00620 0.00623 2.03834 A29 2.12950 0.00097 0.00000 0.00259 0.00255 2.13204 A30 2.06392 -0.00858 0.00000 -0.01663 -0.01661 2.04732 A31 2.08977 0.00761 0.00000 0.01404 0.01406 2.10382 A32 2.09002 -0.00580 0.00000 -0.00824 -0.00827 2.08175 A33 2.14625 0.00818 0.00000 0.01243 0.01240 2.15866 A34 2.04691 -0.00238 0.00000 -0.00419 -0.00416 2.04276 A35 1.94607 0.01006 0.00000 0.01583 0.01546 1.96153 A36 1.89475 0.02033 0.00000 0.03340 0.03305 1.92780 A37 1.94566 -0.00441 0.00000 -0.01097 -0.01092 1.93473 A38 1.86979 -0.00061 0.00000 0.00806 0.00733 1.87712 A39 1.91278 -0.01295 0.00000 -0.02509 -0.02508 1.88770 A40 1.89236 -0.01252 0.00000 -0.02082 -0.02073 1.87163 A41 2.13449 0.00750 0.00000 0.01143 0.01145 2.14594 A42 2.08861 0.00238 0.00000 0.00590 0.00589 2.09450 A43 2.05987 -0.00990 0.00000 -0.01738 -0.01739 2.04248 A44 2.07927 -0.00878 0.00000 -0.01289 -0.01292 2.06635 A45 2.01227 -0.02804 0.00000 -0.04148 -0.04147 1.97080 A46 2.19164 0.03682 0.00000 0.05437 0.05438 2.24602 A47 2.08783 0.00109 0.00000 0.00203 0.00200 2.08982 A48 2.16099 0.02140 0.00000 0.03141 0.03143 2.19242 A49 2.03432 -0.02250 0.00000 -0.03348 -0.03346 2.00086 A50 2.12056 -0.00088 0.00000 -0.00116 -0.00117 2.11939 A51 2.08164 0.00087 0.00000 0.00137 0.00137 2.08301 A52 2.08093 0.00000 0.00000 -0.00026 -0.00026 2.08067 A53 2.09719 0.00342 0.00000 0.00467 0.00466 2.10186 A54 2.13537 0.00391 0.00000 0.00584 0.00578 2.14115 A55 2.05009 -0.00749 0.00000 -0.01105 -0.01111 2.03898 A56 2.18987 -0.01778 0.00000 -0.02627 -0.02629 2.16358 A57 2.04823 -0.00344 0.00000 -0.00508 -0.00510 2.04313 A58 2.04509 0.02123 0.00000 0.03137 0.03136 2.07645 A59 2.12252 -0.00910 0.00000 -0.01368 -0.01370 2.10882 A60 2.07858 0.02384 0.00000 0.03801 0.03799 2.11657 A61 2.08201 -0.01478 0.00000 -0.02446 -0.02448 2.05753 A62 1.95780 -0.02149 0.00000 -0.04523 -0.04605 1.91175 A63 1.91757 0.01274 0.00000 0.02102 0.02006 1.93762 A64 1.88392 -0.00273 0.00000 -0.00755 -0.00879 1.87514 A65 1.90982 -0.01179 0.00000 -0.02261 -0.02260 1.88723 A66 1.89287 -0.00513 0.00000 -0.01469 -0.01542 1.87745 A67 1.90079 0.02998 0.00000 0.07273 0.07253 1.97331 A68 1.88161 -0.00014 0.00000 0.00711 0.00659 1.88821 A69 1.94372 0.01430 0.00000 0.03282 0.03259 1.97632 A70 2.01539 -0.00076 0.00000 0.00469 0.00410 2.01949 A71 1.93139 -0.00742 0.00000 -0.01508 -0.01509 1.91630 A72 1.89944 -0.00399 0.00000 -0.00765 -0.00773 1.89171 A73 1.91872 0.01519 0.00000 0.02987 0.02990 1.94862 A74 1.90100 0.00176 0.00000 0.00111 0.00098 1.90199 A75 1.91086 -0.00387 0.00000 -0.00718 -0.00710 1.90376 A76 1.90206 -0.00171 0.00000 -0.00115 -0.00118 1.90088 A77 1.93302 -0.01483 0.00000 -0.02726 -0.02758 1.90544 A78 1.97657 0.01893 0.00000 0.03868 0.03884 2.01541 A79 1.88522 -0.00585 0.00000 -0.01661 -0.01684 1.86838 A80 1.87677 0.00185 0.00000 0.00635 0.00656 1.88334 A81 1.89247 0.00346 0.00000 0.00228 0.00198 1.89445 A82 1.89805 -0.00383 0.00000 -0.00418 -0.00409 1.89396 A83 1.90389 -0.00187 0.00000 -0.00412 -0.00411 1.89979 A84 1.90995 0.00576 0.00000 0.01126 0.01122 1.92117 A85 1.92482 0.00599 0.00000 0.01159 0.01154 1.93637 A86 1.91029 -0.00255 0.00000 -0.00529 -0.00527 1.90501 A87 1.90314 -0.00298 0.00000 -0.00633 -0.00632 1.89683 A88 1.91164 -0.00443 0.00000 -0.00727 -0.00737 1.90427 A89 1.90369 -0.00085 0.00000 -0.00291 -0.00289 1.90080 A90 1.92248 0.00465 0.00000 0.00940 0.00930 1.93178 A91 1.91519 0.01075 0.00000 0.02111 0.02101 1.93620 A92 1.90596 -0.00386 0.00000 -0.00875 -0.00874 1.89723 A93 1.90590 -0.00646 0.00000 -0.01340 -0.01338 1.89252 A94 1.91048 -0.00439 0.00000 -0.00578 -0.00599 1.90449 D1 3.10932 0.00582 0.00000 0.01166 0.01157 3.12089 D2 1.01631 0.00696 0.00000 0.01484 0.01476 1.03107 D3 -1.07973 0.00738 0.00000 0.01601 0.01594 -1.06380 D4 -1.01655 -0.00450 0.00000 -0.00817 -0.00810 -1.02465 D5 -3.10956 -0.00336 0.00000 -0.00499 -0.00491 -3.11446 D6 1.07758 -0.00294 0.00000 -0.00382 -0.00373 1.07385 D7 1.04039 -0.00384 0.00000 -0.01034 -0.01035 1.03005 D8 -1.05261 -0.00270 0.00000 -0.00715 -0.00715 -1.05977 D9 3.13453 -0.00228 0.00000 -0.00599 -0.00598 3.12855 D10 -1.02304 0.00093 0.00000 -0.00163 -0.00189 -1.02493 D11 -3.13158 -0.00971 0.00000 -0.02093 -0.02071 3.13089 D12 1.02347 0.00878 0.00000 0.02258 0.02262 1.04609 D13 1.55257 -0.00201 0.00000 -0.00203 -0.00196 1.55061 D14 -1.59370 -0.00223 0.00000 -0.00296 -0.00286 -1.59656 D15 -2.62077 0.00840 0.00000 0.01883 0.01843 -2.60234 D16 0.51615 0.00818 0.00000 0.01790 0.01752 0.53367 D17 -0.48758 -0.00561 0.00000 -0.01375 -0.01346 -0.50104 D18 2.64934 -0.00582 0.00000 -0.01468 -0.01437 2.63497 D19 3.13409 0.00053 0.00000 0.00177 0.00183 3.13592 D20 -0.02184 -0.00109 0.00000 -0.00383 -0.00382 -0.02566 D21 0.02133 0.00222 0.00000 0.00790 0.00791 0.02924 D22 -3.13461 0.00060 0.00000 0.00230 0.00226 -3.13234 D23 -3.12541 0.00057 0.00000 0.00192 0.00196 -3.12345 D24 0.01550 0.00045 0.00000 0.00148 0.00151 0.01701 D25 -0.01155 -0.00112 0.00000 -0.00408 -0.00403 -0.01558 D26 3.12935 -0.00124 0.00000 -0.00453 -0.00447 3.12488 D27 3.10915 -0.00528 0.00000 -0.01816 -0.01823 3.09092 D28 -0.01377 -0.00224 0.00000 -0.00748 -0.00756 -0.02133 D29 -0.01792 -0.00356 0.00000 -0.01237 -0.01236 -0.03028 D30 -3.14083 -0.00052 0.00000 -0.00170 -0.00169 3.14066 D31 -0.53300 -0.01470 0.00000 -0.05438 -0.05440 -0.58740 D32 2.60907 -0.01676 0.00000 -0.06142 -0.06146 2.54761 D33 2.59352 -0.01624 0.00000 -0.06000 -0.05996 2.53356 D34 -0.54759 -0.01830 0.00000 -0.06704 -0.06702 -0.61461 D35 3.13376 0.00050 0.00000 0.00174 0.00171 3.13547 D36 -0.00347 0.00071 0.00000 0.00262 0.00257 -0.00090 D37 0.01033 0.00347 0.00000 0.01213 0.01211 0.02243 D38 -3.12690 0.00368 0.00000 0.01301 0.01297 -3.11393 D39 -3.12288 0.00065 0.00000 0.00239 0.00237 -3.12051 D40 0.00965 0.00024 0.00000 0.00080 0.00080 0.01045 D41 0.01385 0.00039 0.00000 0.00136 0.00135 0.01520 D42 -3.13681 -0.00003 0.00000 -0.00023 -0.00022 -3.13703 D43 -0.00642 -0.00006 0.00000 -0.00047 -0.00043 -0.00685 D44 3.13587 0.00006 0.00000 -0.00000 0.00004 3.13592 D45 -3.13970 0.00039 0.00000 0.00109 0.00112 -3.13858 D46 0.00259 0.00051 0.00000 0.00156 0.00160 0.00419 D47 0.84293 0.00913 0.00000 0.01912 0.01940 0.86233 D48 -1.21290 -0.00867 0.00000 -0.02082 -0.02116 -1.23406 D49 2.98695 -0.00356 0.00000 -0.00986 -0.00984 2.97711 D50 -2.30754 0.00873 0.00000 0.01757 0.01787 -2.28967 D51 1.91981 -0.00908 0.00000 -0.02238 -0.02269 1.89713 D52 -0.16351 -0.00396 0.00000 -0.01142 -0.01137 -0.17489 D53 -3.12615 0.00020 0.00000 0.00094 0.00098 -3.12516 D54 -0.00721 -0.00058 0.00000 -0.00196 -0.00192 -0.00912 D55 0.01499 0.00214 0.00000 0.00759 0.00759 0.02258 D56 3.13394 0.00136 0.00000 0.00469 0.00469 3.13862 D57 3.12954 0.00003 0.00000 -0.00009 -0.00002 3.12951 D58 -0.04804 -0.00530 0.00000 -0.01820 -0.01821 -0.06625 D59 -0.01159 -0.00198 0.00000 -0.00696 -0.00694 -0.01853 D60 3.09402 -0.00731 0.00000 -0.02507 -0.02512 3.06889 D61 -0.00601 -0.00081 0.00000 -0.00298 -0.00296 -0.00897 D62 3.13181 -0.00097 0.00000 -0.00380 -0.00373 3.12808 D63 -3.12531 -0.00019 0.00000 -0.00041 -0.00041 -3.12572 D64 0.01251 -0.00035 0.00000 -0.00123 -0.00119 0.01133 D65 -0.00705 -0.00073 0.00000 -0.00260 -0.00259 -0.00963 D66 -3.13781 0.00040 0.00000 0.00116 0.00121 -3.13660 D67 3.13874 -0.00039 0.00000 -0.00144 -0.00142 3.13732 D68 0.00797 0.00074 0.00000 0.00231 0.00238 0.01035 D69 -3.10134 0.00124 0.00000 0.00436 0.00431 -3.09703 D70 0.04188 -0.00166 0.00000 -0.00591 -0.00586 0.03602 D71 0.03620 0.00094 0.00000 0.00329 0.00324 0.03944 D72 -3.10376 -0.00196 0.00000 -0.00698 -0.00693 -3.11069 D73 0.01034 0.00083 0.00000 0.00308 0.00307 0.01340 D74 -3.11924 0.00199 0.00000 0.00728 0.00726 -3.11198 D75 -3.14131 0.00005 0.00000 -0.00003 0.00004 -3.14127 D76 0.01230 0.00120 0.00000 0.00417 0.00423 0.01653 D77 -0.00092 0.00058 0.00000 0.00180 0.00184 0.00092 D78 -3.10825 0.00543 0.00000 0.01872 0.01867 -3.08958 D79 3.12866 -0.00057 0.00000 -0.00239 -0.00233 3.12633 D80 0.02132 0.00429 0.00000 0.01453 0.01450 0.03583 D81 0.01814 0.00209 0.00000 0.00715 0.00712 0.02526 D82 -3.13716 -0.00131 0.00000 -0.00475 -0.00482 3.14121 D83 -3.12507 0.00497 0.00000 0.01738 0.01744 -3.10763 D84 0.00281 0.00157 0.00000 0.00547 0.00550 0.00831 D85 2.78491 0.00432 0.00000 0.01664 0.01628 2.80120 D86 0.65653 0.02500 0.00000 0.06143 0.06174 0.71827 D87 -1.41396 -0.01672 0.00000 -0.03364 -0.03362 -1.44758 D88 -0.37007 0.00104 0.00000 0.00509 0.00475 -0.36532 D89 -2.49845 0.02171 0.00000 0.04988 0.05021 -2.44825 D90 1.71424 -0.02001 0.00000 -0.04519 -0.04515 1.66909 D91 1.00787 -0.00337 0.00000 -0.00438 -0.00429 1.00359 D92 -1.21993 -0.01240 0.00000 -0.03890 -0.03909 -1.25902 D93 3.14067 -0.00993 0.00000 -0.02400 -0.02339 3.11728 D94 0.91286 -0.01896 0.00000 -0.05852 -0.05819 0.85467 D95 -1.07119 0.01645 0.00000 0.04212 0.04183 -1.02936 D96 2.98419 0.00742 0.00000 0.00759 0.00703 2.99122 D97 3.08347 -0.01182 0.00000 -0.03433 -0.03415 3.04932 D98 0.99517 -0.00697 0.00000 -0.02173 -0.02168 0.97349 D99 -1.08680 -0.01149 0.00000 -0.03345 -0.03341 -1.12021 D100 -1.01396 0.00648 0.00000 0.01839 0.01838 -0.99558 D101 -3.10226 0.01133 0.00000 0.03098 0.03086 -3.07140 D102 1.09895 0.00681 0.00000 0.01927 0.01913 1.11808 D103 -3.06414 0.01243 0.00000 0.04302 0.04282 -3.02132 D104 1.10911 0.00760 0.00000 0.02761 0.02777 1.13687 D105 -0.99410 0.00452 0.00000 0.01994 0.02026 -0.97384 D106 1.06569 0.00138 0.00000 0.00253 0.00215 1.06784 D107 -1.04425 -0.00346 0.00000 -0.01288 -0.01290 -1.05715 D108 3.13574 -0.00654 0.00000 -0.02055 -0.02042 3.11532 D109 3.09796 -0.01014 0.00000 -0.02514 -0.02508 3.07288 D110 1.00850 -0.00936 0.00000 -0.02296 -0.02287 0.98563 D111 -1.09551 -0.01131 0.00000 -0.02842 -0.02840 -1.12390 D112 -1.01715 0.00521 0.00000 0.00990 0.00984 -1.00731 D113 -3.10661 0.00599 0.00000 0.01208 0.01205 -3.09457 D114 1.07256 0.00404 0.00000 0.00662 0.00652 1.07909 D115 1.03232 0.00352 0.00000 0.00961 0.00962 1.04194 D116 -1.05714 0.00430 0.00000 0.01179 0.01183 -1.04531 D117 3.12204 0.00235 0.00000 0.00632 0.00630 3.12834 D118 -3.12074 -0.00337 0.00000 -0.00536 -0.00527 -3.12602 D119 1.07082 -0.00094 0.00000 0.00147 0.00161 1.07243 D120 -1.03361 -0.00531 0.00000 -0.01079 -0.01077 -1.04438 D121 1.02100 0.00179 0.00000 -0.00050 -0.00064 1.02036 D122 -1.07062 0.00421 0.00000 0.00632 0.00624 -1.06439 D123 3.10813 -0.00015 0.00000 -0.00594 -0.00614 3.10199 D124 -1.02484 -0.00128 0.00000 -0.00444 -0.00437 -1.02921 D125 -3.11646 0.00115 0.00000 0.00239 0.00251 -3.11396 D126 1.06229 -0.00322 0.00000 -0.00987 -0.00987 1.05242 Item Value Threshold Converged? Maximum Force 0.097586 0.000450 NO RMS Force 0.017872 0.000300 NO Maximum Displacement 0.414678 0.001800 NO RMS Displacement 0.109674 0.001200 NO Predicted change in Energy=-7.831103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.781493 1.111953 0.874947 2 6 0 -6.395698 2.008362 -0.215689 3 8 0 -6.774598 0.301517 1.452638 4 8 0 -1.523623 -1.692536 -1.150655 5 6 0 -2.458069 -1.066225 -0.693260 6 7 0 -2.305863 0.233883 -0.177277 7 6 0 -3.443168 0.895694 0.329349 8 8 0 -3.352016 1.993839 0.830728 9 7 0 -4.698957 0.288261 0.298025 10 6 0 -4.848736 -1.032494 -0.258000 11 6 0 -3.777489 -1.664159 -0.720458 12 1 0 -5.348182 1.758068 1.632918 13 1 0 -5.622442 2.649241 -0.644545 14 1 0 -7.176386 2.634457 0.223012 15 6 0 -0.974017 0.858401 -0.154047 16 6 0 -6.185067 -1.782853 -0.343773 17 1 0 -3.861536 -2.639754 -1.130006 18 1 0 -6.829749 1.391481 -1.002314 19 1 0 -7.458369 0.875387 1.826635 20 9 0 -7.164118 -1.027722 -0.878700 21 9 0 -6.591156 -2.164809 0.885104 22 9 0 -6.061542 -2.898116 -1.087645 23 6 0 0.111329 0.087193 0.044870 24 6 0 1.458107 0.620790 0.102378 25 6 0 1.630479 1.956828 -0.062123 26 6 0 0.492453 2.797283 -0.297942 27 6 0 -0.745242 2.296883 -0.345378 28 1 0 0.000333 -0.955957 0.190762 29 6 0 2.499653 -0.439947 0.352987 30 17 0 3.147742 2.787770 -0.035606 31 1 0 0.637582 3.841439 -0.453307 32 9 0 -1.722193 3.144778 -0.628897 33 7 0 3.865163 -0.174703 0.502314 34 8 0 2.112005 -1.583924 0.435607 35 1 0 4.203723 0.740684 0.468862 36 16 0 4.980533 -1.424557 0.783584 37 7 0 6.568583 -0.882192 0.381090 38 8 0 4.672732 -2.608932 -0.050767 39 8 0 4.962514 -1.717602 2.237994 40 6 0 6.865823 0.327207 1.193639 41 6 0 6.793282 -0.742307 -1.117002 42 1 0 7.895706 0.637165 1.029837 43 1 0 6.734683 0.075273 2.245597 44 1 0 6.199614 1.155164 0.942251 45 6 0 8.278561 -0.424195 -1.378582 46 6 0 5.944902 0.341642 -1.817651 47 1 0 6.561268 -1.707343 -1.566315 48 1 0 8.448387 -0.394401 -2.456820 49 1 0 8.911091 -1.197935 -0.937438 50 1 0 8.550534 0.543740 -0.955148 51 1 0 6.178184 0.338974 -2.883972 52 1 0 6.170862 1.330178 -1.412213 53 1 0 4.883391 0.141784 -1.697602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2571895 0.0409022 0.0373744 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4162.4542876526 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.38D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006723 0.000274 -0.000393 Ang= -0.77 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.26000196 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0021 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 0.023323935 -0.011130003 0.018840540 2 6 -0.005255974 0.003709723 -0.003266813 3 8 0.011913690 0.008520604 -0.000335020 4 8 0.031691905 -0.018719711 0.006028926 5 6 -0.041742349 0.040805376 -0.002842865 6 7 0.001356844 -0.016214223 0.008661679 7 6 0.038397664 0.013774173 -0.012010476 8 8 -0.033164778 -0.006721046 -0.002681872 9 7 -0.038353367 -0.012862084 -0.007383118 10 6 0.017693727 0.013450430 0.001566027 11 6 0.021173105 -0.012940102 0.002482863 12 1 -0.012778942 -0.001095000 -0.000350522 13 1 0.001461531 -0.006928509 -0.000916565 14 1 -0.004131699 0.003297256 0.000618091 15 6 0.037021132 -0.007206962 0.025814870 16 6 0.017783458 -0.027947159 -0.008417837 17 1 -0.006174553 0.003773417 -0.000475660 18 1 0.005862502 0.001902714 -0.002129959 19 1 -0.019468430 0.011016914 -0.002682840 20 9 -0.023235212 0.011585665 -0.022576273 21 9 -0.020486048 0.017971806 0.027560972 22 9 0.034224340 0.005338396 -0.001986652 23 6 0.004268410 0.028352118 -0.016475386 24 6 -0.006874621 -0.010548159 -0.001277278 25 6 0.021693710 -0.017619265 0.023029813 26 6 -0.013893330 0.030211324 -0.022012654 27 6 -0.022936632 -0.042687432 0.001592201 28 1 -0.003623562 0.001256720 -0.002992037 29 6 -0.041702934 -0.032220396 -0.023772810 30 17 0.001264684 0.005035293 -0.000726816 31 1 0.003949335 0.001862856 0.002378346 32 9 -0.013908482 0.004464751 -0.005710303 33 7 -0.015831090 -0.012504655 0.005454790 34 8 0.027681599 0.028237040 0.008670870 35 1 0.012647571 0.012590259 0.002149072 36 16 -0.072710284 -0.054856297 -0.076323578 37 7 0.028216406 -0.030450771 0.034765193 38 8 0.063911296 0.042618598 0.001973139 39 8 -0.003803080 0.032286340 0.062691080 40 6 -0.003916262 -0.000532555 -0.005195234 41 6 0.001637479 0.008560862 0.002074779 42 1 -0.000357847 -0.008305904 0.000374537 43 1 -0.003217626 0.003756217 0.006796053 44 1 -0.000888911 0.006357452 -0.004696655 45 6 -0.003243544 -0.007651835 -0.008863763 46 6 -0.001516298 -0.005037510 -0.006700688 47 1 0.008238506 0.000451684 -0.006097481 48 1 0.002686754 -0.001397217 -0.005869613 49 1 0.003583750 0.001931488 0.005154764 50 1 -0.007031282 0.000023849 0.002621370 51 1 0.004141343 -0.002153051 -0.004250020 52 1 -0.004115266 -0.002019617 0.003571044 53 1 -0.001462271 0.006606140 0.004149773 ------------------------------------------------------------------- Cartesian Forces: Max 0.076323578 RMS 0.019690226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072450735 RMS 0.011193210 Search for a local minimum. Step number 2 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.68D-02 DEPred=-7.83D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1241D+00 Trust test= 9.81D-01 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00452 0.00533 0.00563 0.00592 0.00682 Eigenvalues --- 0.00864 0.01083 0.01110 0.01148 0.01190 Eigenvalues --- 0.01203 0.01242 0.01366 0.01402 0.01418 Eigenvalues --- 0.01430 0.01436 0.01479 0.01596 0.01639 Eigenvalues --- 0.01734 0.01969 0.02043 0.02071 0.02093 Eigenvalues --- 0.02141 0.02330 0.02461 0.02547 0.03777 Eigenvalues --- 0.04776 0.05110 0.05424 0.05463 0.05512 Eigenvalues --- 0.05521 0.05645 0.05692 0.05704 0.05727 Eigenvalues --- 0.07086 0.07439 0.07640 0.08431 0.09919 Eigenvalues --- 0.10420 0.10876 0.14577 0.15795 0.15996 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16453 0.17116 0.17251 0.18370 0.18505 Eigenvalues --- 0.19969 0.20185 0.20772 0.22266 0.23040 Eigenvalues --- 0.23490 0.23970 0.24966 0.24982 0.24988 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26805 0.27688 Eigenvalues --- 0.27876 0.27958 0.28189 0.29376 0.30526 Eigenvalues --- 0.31713 0.31847 0.32906 0.33056 0.33510 Eigenvalues --- 0.33688 0.33714 0.33772 0.33790 0.33798 Eigenvalues --- 0.33814 0.33833 0.33871 0.33884 0.33901 Eigenvalues --- 0.33952 0.34002 0.34010 0.34043 0.34092 Eigenvalues --- 0.34597 0.34930 0.36113 0.37158 0.37514 Eigenvalues --- 0.38619 0.39027 0.39354 0.40936 0.41585 Eigenvalues --- 0.42250 0.43905 0.44190 0.48818 0.49432 Eigenvalues --- 0.49743 0.51299 0.54435 0.54940 0.55216 Eigenvalues --- 0.57179 0.57484 0.59707 0.64605 0.71347 Eigenvalues --- 0.88666 0.89050 0.91922 RFO step: Lambda=-6.69769629D-02 EMin= 2.29772840D-03 Quartic linear search produced a step of 1.33868. Iteration 1 RMS(Cart)= 0.42553049 RMS(Int)= 0.02257905 Iteration 2 RMS(Cart)= 0.08003694 RMS(Int)= 0.00120280 Iteration 3 RMS(Cart)= 0.00123543 RMS(Int)= 0.00114180 Iteration 4 RMS(Cart)= 0.00000511 RMS(Int)= 0.00114180 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90937 -0.00596 -0.01458 -0.01405 -0.02863 2.88074 R2 2.65692 -0.01703 -0.04025 -0.01763 -0.05788 2.59904 R3 2.79219 -0.00248 -0.01968 0.01669 -0.00299 2.78919 R4 2.05255 -0.00940 -0.02738 -0.00863 -0.03600 2.01655 R5 2.06367 -0.00671 -0.01957 -0.00634 -0.02591 2.03776 R6 2.06485 -0.00509 -0.01538 -0.00390 -0.01928 2.04557 R7 2.05947 -0.00613 -0.01843 -0.00477 -0.02320 2.03627 R8 1.82898 -0.02251 -0.05189 -0.01429 -0.06618 1.76280 R9 2.29480 -0.03725 -0.05388 -0.01683 -0.07072 2.22409 R10 2.65887 -0.01050 -0.03408 0.00357 -0.03008 2.62879 R11 2.73791 0.00231 0.00068 0.01192 0.01276 2.75067 R12 2.66453 -0.01666 -0.03598 -0.02343 -0.05916 2.60538 R13 2.78013 -0.02054 -0.04419 -0.04353 -0.08772 2.69241 R14 2.28775 -0.03313 -0.05661 -0.00326 -0.05987 2.22788 R15 2.63680 -0.00974 -0.03709 0.00976 -0.02752 2.60929 R16 2.72277 -0.03131 -0.08921 -0.02964 -0.11929 2.60349 R17 2.50732 -0.00487 -0.01898 0.01002 -0.00921 2.49810 R18 2.90070 -0.00928 -0.04490 0.01299 -0.03191 2.86879 R19 2.00576 0.00429 0.01242 0.00213 0.01455 2.02031 R20 2.54399 0.01560 0.01628 0.03108 0.04737 2.59135 R21 2.77615 -0.03853 -0.07870 -0.09259 -0.17133 2.60482 R22 2.54581 -0.03340 -0.07604 -0.02288 -0.09892 2.44689 R23 2.55004 -0.03725 -0.07992 -0.03383 -0.11375 2.43628 R24 2.54406 -0.03456 -0.08431 -0.01665 -0.10096 2.44310 R25 2.73968 -0.02289 -0.05375 -0.03764 -0.09135 2.64833 R26 2.00147 0.00326 0.01229 -0.00266 0.00963 2.01111 R27 2.56458 0.01038 0.02737 -0.00182 0.02560 2.59018 R28 2.84891 0.00198 0.00304 0.00649 0.00953 2.85844 R29 2.71034 -0.02508 -0.05300 -0.04474 -0.09775 2.61260 R30 3.26942 0.00522 0.00990 0.01352 0.02342 3.29283 R31 2.52442 0.01823 0.01972 0.03345 0.05313 2.57755 R32 2.01365 0.00486 0.01466 0.00174 0.01640 2.03006 R33 2.50254 -0.01439 -0.03308 -0.00371 -0.03679 2.46575 R34 2.64377 -0.01474 -0.02105 -0.03266 -0.05371 2.59006 R35 2.28788 -0.04039 -0.06265 -0.01283 -0.07548 2.21240 R36 1.84544 0.01784 0.03668 0.01271 0.04939 1.89482 R37 3.20992 -0.01368 -0.02191 -0.03831 -0.06022 3.14970 R38 3.26111 -0.03267 -0.07037 -0.08266 -0.15303 3.10808 R39 2.79885 -0.07245 -0.09052 -0.08380 -0.17432 2.62453 R40 2.80388 -0.06753 -0.08385 -0.07881 -0.16266 2.64122 R41 2.81006 -0.00617 -0.01699 -0.00773 -0.02473 2.78534 R42 2.87483 -0.01320 -0.02438 -0.04126 -0.06564 2.80919 R43 2.05586 -0.00821 -0.02335 -0.00838 -0.03173 2.02413 R44 2.05909 -0.00835 -0.02382 -0.00860 -0.03242 2.02667 R45 2.06365 -0.00499 -0.01591 -0.00255 -0.01845 2.04520 R46 2.91268 -0.00522 -0.01732 -0.00521 -0.02253 2.89015 R47 2.91876 -0.00403 -0.00614 -0.01551 -0.02165 2.89710 R48 2.05885 -0.00811 -0.02377 -0.00734 -0.03112 2.02774 R49 2.06346 -0.00649 -0.02044 -0.00383 -0.02427 2.03920 R50 2.06437 -0.00597 -0.01718 -0.00592 -0.02310 2.04127 R51 2.06159 -0.00626 -0.01798 -0.00619 -0.02417 2.03742 R52 2.06272 -0.00623 -0.01888 -0.00471 -0.02359 2.03913 R53 2.06374 -0.00482 -0.01565 -0.00203 -0.01767 2.04606 R54 2.05378 -0.00580 -0.02453 0.00636 -0.01816 2.03561 A1 1.92292 0.00766 0.03350 0.01879 0.05304 1.97596 A2 1.91800 0.00723 0.02999 0.01098 0.04214 1.96014 A3 1.88300 0.00064 0.00845 0.01151 0.02017 1.90317 A4 1.93542 -0.01192 -0.05429 -0.01126 -0.06763 1.86779 A5 1.91553 0.00074 0.00463 -0.00634 -0.00598 1.90955 A6 1.88789 -0.00422 -0.02024 -0.02388 -0.04588 1.84202 A7 1.91496 0.00175 0.00764 0.00282 0.01033 1.92529 A8 1.91160 0.00085 0.00412 -0.00196 0.00215 1.91375 A9 1.91839 0.00229 0.00669 0.01147 0.01801 1.93640 A10 1.90425 -0.00223 -0.00936 -0.00793 -0.01728 1.88697 A11 1.90789 -0.00090 -0.00248 0.00086 -0.00188 1.90601 A12 1.90665 -0.00181 -0.00671 -0.00544 -0.01218 1.89447 A13 1.89232 -0.00173 -0.02194 0.02460 0.00265 1.89498 A14 2.13111 0.00708 0.01459 0.02264 0.03686 2.16797 A15 2.07241 0.01072 0.02672 0.02766 0.05395 2.12636 A16 2.07915 -0.01785 -0.04154 -0.05061 -0.09153 1.98763 A17 2.06942 0.01555 0.03480 0.04932 0.08478 2.15419 A18 2.08975 0.00222 -0.02636 0.05890 0.03216 2.12191 A19 2.12384 -0.01777 -0.00856 -0.10783 -0.11678 2.00707 A20 2.11044 -0.00424 0.00801 -0.04017 -0.03226 2.07818 A21 2.11009 -0.00659 -0.01945 -0.01720 -0.03660 2.07349 A22 2.06229 0.01081 0.01116 0.05803 0.06910 2.13139 A23 1.99098 -0.00809 -0.02007 -0.02031 -0.04013 1.95085 A24 2.19633 0.00498 0.00634 0.02589 0.03246 2.22878 A25 2.09586 0.00311 0.01373 -0.00548 0.00761 2.10348 A26 2.07942 0.00388 0.00883 0.01188 0.02004 2.09946 A27 2.16538 -0.00171 -0.01718 0.01672 -0.00018 2.16520 A28 2.03834 -0.00216 0.00834 -0.02844 -0.01982 2.01852 A29 2.13204 0.00188 0.00341 0.01227 0.01562 2.14766 A30 2.04732 -0.00677 -0.02223 -0.02353 -0.04574 2.00158 A31 2.10382 0.00489 0.01882 0.01125 0.03008 2.13390 A32 2.08175 0.00794 -0.01107 0.07196 0.06087 2.14262 A33 2.15866 -0.00825 0.01661 -0.08495 -0.06837 2.09029 A34 2.04276 0.00031 -0.00556 0.01311 0.00750 2.05026 A35 1.96153 0.00243 0.02069 -0.01379 0.00438 1.96591 A36 1.92780 0.01165 0.04425 0.01957 0.06216 1.98996 A37 1.93473 -0.00533 -0.01462 -0.02820 -0.04279 1.89195 A38 1.87712 0.00300 0.00982 0.03608 0.04248 1.91960 A39 1.88770 -0.00597 -0.03358 -0.00723 -0.04166 1.84604 A40 1.87163 -0.00627 -0.02775 -0.00474 -0.03160 1.84003 A41 2.14594 0.00127 0.01532 -0.01699 -0.00162 2.14432 A42 2.09450 0.00297 0.00788 0.01389 0.02175 2.11624 A43 2.04248 -0.00425 -0.02328 0.00309 -0.02022 2.02227 A44 2.06635 -0.00417 -0.01730 -0.00190 -0.01910 2.04726 A45 1.97080 0.00049 -0.05551 0.09580 0.04023 2.01103 A46 2.24602 0.00368 0.07280 -0.09394 -0.02120 2.22482 A47 2.08982 0.00330 0.00267 0.01730 0.02002 2.10985 A48 2.19242 -0.00095 0.04207 -0.07544 -0.03340 2.15902 A49 2.00086 -0.00235 -0.04479 0.05825 0.01343 2.01429 A50 2.11939 -0.00363 -0.00156 -0.02346 -0.02506 2.09433 A51 2.08301 0.00281 0.00184 0.01927 0.02111 2.10412 A52 2.08067 0.00081 -0.00034 0.00419 0.00385 2.08452 A53 2.10186 0.00291 0.00624 0.01217 0.01825 2.12010 A54 2.14115 -0.00412 0.00774 -0.04254 -0.03486 2.10629 A55 2.03898 0.00109 -0.01487 0.03059 0.01563 2.05461 A56 2.16358 -0.02607 -0.03519 -0.12101 -0.15623 2.00735 A57 2.04313 0.01452 -0.00682 0.11106 0.10422 2.14735 A58 2.07645 0.01154 0.04198 0.01004 0.05199 2.12844 A59 2.10882 -0.00315 -0.01834 0.00771 -0.01074 2.09807 A60 2.11657 0.00781 0.05085 -0.02774 0.02301 2.13958 A61 2.05753 -0.00471 -0.03277 0.01984 -0.01303 2.04450 A62 1.91175 -0.01733 -0.06165 -0.05986 -0.12781 1.78393 A63 1.93762 -0.00010 0.02685 -0.06560 -0.04466 1.89296 A64 1.87514 -0.00122 -0.01176 0.00315 -0.01273 1.86241 A65 1.88723 -0.00166 -0.03025 0.02700 -0.01024 1.87699 A66 1.87745 -0.00133 -0.02064 0.02279 -0.00272 1.87473 A67 1.97331 0.02045 0.09709 0.07088 0.16750 2.14081 A68 1.88821 0.00654 0.00883 0.07041 0.07625 1.96446 A69 1.97632 0.00343 0.04363 -0.02011 0.01920 1.99552 A70 2.01949 -0.00030 0.00549 0.01396 0.01439 2.03387 A71 1.91630 -0.00379 -0.02020 -0.00271 -0.02287 1.89343 A72 1.89171 -0.00129 -0.01035 0.00821 -0.00266 1.88905 A73 1.94862 0.00877 0.04003 0.01216 0.05207 2.00069 A74 1.90199 -0.00009 0.00132 -0.00976 -0.00883 1.89315 A75 1.90376 -0.00292 -0.00950 -0.01221 -0.02134 1.88242 A76 1.90088 -0.00080 -0.00159 0.00400 0.00182 1.90270 A77 1.90544 -0.00611 -0.03692 0.01755 -0.02116 1.88428 A78 2.01541 0.00630 0.05200 -0.02786 0.02433 2.03975 A79 1.86838 -0.00363 -0.02254 -0.01916 -0.04239 1.82599 A80 1.88334 0.00444 0.00878 0.03742 0.04627 1.92961 A81 1.89445 -0.00035 0.00265 -0.01616 -0.01483 1.87962 A82 1.89396 -0.00100 -0.00547 0.00734 0.00239 1.89636 A83 1.89979 -0.00015 -0.00550 0.00655 0.00108 1.90086 A84 1.92117 0.00323 0.01502 0.00435 0.01905 1.94023 A85 1.93637 0.00425 0.01545 0.01274 0.02789 1.96426 A86 1.90501 -0.00199 -0.00706 -0.00758 -0.01462 1.89040 A87 1.89683 -0.00278 -0.00845 -0.01366 -0.02208 1.87474 A88 1.90427 -0.00272 -0.00986 -0.00292 -0.01336 1.89092 A89 1.90080 -0.00112 -0.00387 -0.00709 -0.01079 1.89000 A90 1.93178 0.00337 0.01245 0.01062 0.02255 1.95433 A91 1.93620 0.00598 0.02813 0.00694 0.03458 1.97078 A92 1.89723 -0.00239 -0.01169 -0.00525 -0.01681 1.88042 A93 1.89252 -0.00336 -0.01791 -0.00156 -0.01929 1.87322 A94 1.90449 -0.00277 -0.00801 -0.00414 -0.01316 1.89133 D1 3.12089 0.00279 0.01549 -0.00468 0.01033 3.13121 D2 1.03107 0.00394 0.01976 0.00452 0.02388 1.05495 D3 -1.06380 0.00421 0.02133 0.00533 0.02631 -1.03749 D4 -1.02465 -0.00228 -0.01084 0.00096 -0.00949 -1.03414 D5 -3.11446 -0.00113 -0.00657 0.01016 0.00406 -3.11040 D6 1.07385 -0.00086 -0.00500 0.01097 0.00649 1.08034 D7 1.03005 -0.00295 -0.01385 -0.01493 -0.02890 1.00115 D8 -1.05977 -0.00181 -0.00958 -0.00573 -0.01535 -1.07511 D9 3.12855 -0.00153 -0.00801 -0.00492 -0.01292 3.11563 D10 -1.02493 0.00024 -0.00254 0.00183 -0.00188 -1.02682 D11 3.13089 -0.00609 -0.02772 -0.01723 -0.04356 3.08733 D12 1.04609 0.00615 0.03028 0.02353 0.05359 1.09968 D13 1.55061 -0.00141 -0.00262 -0.00950 -0.01181 1.53880 D14 -1.59656 -0.00082 -0.00383 0.01066 0.00713 -1.58943 D15 -2.60234 0.00520 0.02468 0.01413 0.03663 -2.56571 D16 0.53367 0.00579 0.02346 0.03428 0.05557 0.58924 D17 -0.50104 -0.00378 -0.01802 -0.01563 -0.03178 -0.53282 D18 2.63497 -0.00318 -0.01924 0.00452 -0.01285 2.62213 D19 3.13592 -0.00018 0.00245 -0.01584 -0.01331 3.12261 D20 -0.02566 -0.00055 -0.00511 0.00498 0.00066 -0.02500 D21 0.02924 0.00112 0.01059 -0.00596 0.00449 0.03373 D22 -3.13234 0.00075 0.00303 0.01486 0.01847 -3.11388 D23 -3.12345 0.00079 0.00262 0.01208 0.01517 -3.10828 D24 0.01701 0.00042 0.00202 0.00441 0.00684 0.02384 D25 -0.01558 -0.00052 -0.00539 0.00250 -0.00242 -0.01799 D26 3.12488 -0.00088 -0.00599 -0.00517 -0.01074 3.11413 D27 3.09092 -0.00189 -0.02441 0.03117 0.00606 3.09698 D28 -0.02133 -0.00128 -0.01012 0.00329 -0.00692 -0.02825 D29 -0.03028 -0.00176 -0.01655 0.00788 -0.00868 -0.03896 D30 3.14066 -0.00115 -0.00226 -0.02000 -0.02166 3.11900 D31 -0.58740 -0.01346 -0.07282 -0.14090 -0.21326 -0.80066 D32 2.54761 -0.01383 -0.08227 -0.11934 -0.20120 2.34641 D33 2.53356 -0.01344 -0.08027 -0.11748 -0.19817 2.33540 D34 -0.61461 -0.01381 -0.08972 -0.09592 -0.18611 -0.80072 D35 3.13547 0.00099 0.00229 0.02108 0.02288 -3.12483 D36 -0.00090 0.00043 0.00344 0.00208 0.00539 0.00449 D37 0.02243 0.00182 0.01621 -0.00447 0.01122 0.03365 D38 -3.11393 0.00126 0.01736 -0.02347 -0.00628 -3.12021 D39 -3.12051 -0.00058 0.00317 -0.02751 -0.02497 3.13771 D40 0.01045 -0.00019 0.00107 -0.00977 -0.00892 0.00154 D41 0.01520 0.00002 0.00181 -0.00628 -0.00468 0.01051 D42 -3.13703 0.00040 -0.00029 0.01146 0.01137 -3.12566 D43 -0.00685 0.00013 -0.00058 0.00421 0.00370 -0.00315 D44 3.13592 0.00052 0.00006 0.01215 0.01270 -3.13457 D45 -3.13858 -0.00022 0.00150 -0.01249 -0.01115 3.13346 D46 0.00419 0.00016 0.00214 -0.00456 -0.00215 0.00204 D47 0.86233 0.00584 0.02597 -0.01014 0.01667 0.87899 D48 -1.23406 -0.00768 -0.02832 -0.06036 -0.09031 -1.32437 D49 2.97711 -0.00394 -0.01318 -0.04908 -0.06159 2.91552 D50 -2.28967 0.00625 0.02392 0.00742 0.03227 -2.25740 D51 1.89713 -0.00727 -0.03037 -0.04279 -0.07471 1.82242 D52 -0.17489 -0.00353 -0.01522 -0.03152 -0.04600 -0.22088 D53 -3.12516 0.00049 0.00132 0.00904 0.01090 -3.11426 D54 -0.00912 -0.00002 -0.00257 0.00878 0.00660 -0.00252 D55 0.02258 0.00087 0.01016 -0.01072 -0.00061 0.02197 D56 3.13862 0.00036 0.00627 -0.01098 -0.00491 3.13371 D57 3.12951 -0.00056 -0.00003 -0.01510 -0.01473 3.11478 D58 -0.06625 -0.00332 -0.02438 -0.00917 -0.03304 -0.09929 D59 -0.01853 -0.00090 -0.00929 0.00623 -0.00310 -0.02162 D60 3.06889 -0.00366 -0.03363 0.01216 -0.02140 3.04750 D61 -0.00897 -0.00024 -0.00396 0.00661 0.00276 -0.00621 D62 3.12808 -0.00061 -0.00499 0.00014 -0.00482 3.12326 D63 -3.12572 0.00015 -0.00055 0.00670 0.00628 -3.11944 D64 0.01133 -0.00021 -0.00159 0.00023 -0.00130 0.01003 D65 -0.00963 -0.00030 -0.00347 0.00253 -0.00092 -0.01055 D66 -3.13660 -0.00008 0.00162 -0.00781 -0.00595 3.14063 D67 3.13732 0.00014 -0.00190 0.00955 0.00754 -3.13833 D68 0.01035 0.00036 0.00319 -0.00078 0.00250 0.01285 D69 -3.09703 0.00032 0.00577 -0.01157 -0.00580 -3.10283 D70 0.03602 -0.00091 -0.00784 0.00048 -0.00727 0.02875 D71 0.03944 -0.00012 0.00434 -0.01849 -0.01425 0.02519 D72 -3.11069 -0.00135 -0.00928 -0.00644 -0.01572 -3.12641 D73 0.01340 0.00026 0.00411 -0.00665 -0.00254 0.01086 D74 -3.11198 0.00098 0.00971 -0.00633 0.00351 -3.10848 D75 -3.14127 0.00007 0.00005 0.00153 0.00170 -3.13957 D76 0.01653 0.00079 0.00566 0.00185 0.00776 0.02428 D77 0.00092 0.00042 0.00247 0.00231 0.00493 0.00585 D78 -3.08958 0.00319 0.02500 -0.00109 0.02424 -3.06534 D79 3.12633 -0.00028 -0.00312 0.00213 -0.00089 3.12543 D80 0.03583 0.00249 0.01941 -0.00127 0.01842 0.05424 D81 0.02526 0.00123 0.00953 0.00143 0.01094 0.03620 D82 3.14121 -0.00106 -0.00645 -0.00709 -0.01361 3.12760 D83 -3.10763 0.00247 0.02335 -0.01128 0.01214 -3.09550 D84 0.00831 0.00018 0.00737 -0.01981 -0.01242 -0.00410 D85 2.80120 0.00181 0.02180 -0.01499 0.00752 2.80871 D86 0.71827 0.01503 0.08265 0.03074 0.11099 0.82926 D87 -1.44758 -0.00960 -0.04501 -0.01787 -0.06125 -1.50883 D88 -0.36532 -0.00040 0.00636 -0.02342 -0.01631 -0.38163 D89 -2.44825 0.01281 0.06721 0.02231 0.08716 -2.36108 D90 1.66909 -0.01181 -0.06044 -0.02630 -0.08508 1.58402 D91 1.00359 0.00191 -0.00574 0.06027 0.05509 1.05868 D92 -1.25902 -0.00580 -0.05232 -0.00113 -0.05504 -1.31406 D93 3.11728 -0.00956 -0.03131 -0.03877 -0.06735 3.04993 D94 0.85467 -0.01727 -0.07789 -0.10016 -0.17748 0.67719 D95 -1.02936 0.01329 0.05600 0.07566 0.13159 -0.89777 D96 2.99122 0.00558 0.00941 0.01426 0.02146 3.01268 D97 3.04932 -0.00703 -0.04572 -0.03837 -0.08433 2.96499 D98 0.97349 -0.00395 -0.02903 -0.02987 -0.05937 0.91412 D99 -1.12021 -0.00750 -0.04472 -0.04760 -0.09325 -1.21346 D100 -0.99558 0.00312 0.02461 0.00668 0.03215 -0.96343 D101 -3.07140 0.00620 0.04131 0.01518 0.05710 -3.01430 D102 1.11808 0.00265 0.02561 -0.00256 0.02322 1.14130 D103 -3.02132 0.01186 0.05732 0.08516 0.14108 -2.88024 D104 1.13687 0.00634 0.03717 0.04205 0.07891 1.21579 D105 -0.97384 0.00626 0.02712 0.06473 0.09208 -0.88176 D106 1.06784 -0.00021 0.00288 -0.00843 -0.00597 1.06187 D107 -1.05715 -0.00573 -0.01728 -0.05153 -0.06813 -1.12528 D108 3.11532 -0.00581 -0.02733 -0.02885 -0.05496 3.06036 D109 3.07288 -0.00543 -0.03357 -0.01668 -0.04995 3.02293 D110 0.98563 -0.00484 -0.03062 -0.01404 -0.04420 0.94142 D111 -1.12390 -0.00635 -0.03801 -0.02160 -0.05947 -1.18338 D112 -1.00731 0.00138 0.01317 -0.01488 -0.00188 -1.00919 D113 -3.09457 0.00196 0.01612 -0.01224 0.00387 -3.09070 D114 1.07909 0.00045 0.00873 -0.01981 -0.01140 1.06769 D115 1.04194 0.00243 0.01288 0.00553 0.01828 1.06022 D116 -1.04531 0.00301 0.01583 0.00816 0.02402 -1.02129 D117 3.12834 0.00150 0.00844 0.00060 0.00876 3.13710 D118 -3.12602 -0.00027 -0.00706 0.02242 0.01589 -3.11013 D119 1.07243 0.00134 0.00215 0.02688 0.02984 1.10227 D120 -1.04438 -0.00147 -0.01442 0.02025 0.00605 -1.03834 D121 1.02036 -0.00005 -0.00086 -0.01014 -0.01154 1.00882 D122 -1.06439 0.00156 0.00835 -0.00568 0.00241 -1.06197 D123 3.10199 -0.00125 -0.00822 -0.01231 -0.02138 3.08061 D124 -1.02921 -0.00152 -0.00585 -0.01535 -0.02116 -1.05038 D125 -3.11396 0.00008 0.00336 -0.01089 -0.00721 -3.12117 D126 1.05242 -0.00272 -0.01321 -0.01752 -0.03100 1.02141 Item Value Threshold Converged? Maximum Force 0.072451 0.000450 NO RMS Force 0.011193 0.000300 NO Maximum Displacement 1.443221 0.001800 NO RMS Displacement 0.457174 0.001200 NO Predicted change in Energy=-8.759042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.386560 1.272483 1.123963 2 6 0 -5.909661 2.387430 0.225563 3 8 0 -6.387780 0.540220 1.718055 4 8 0 -1.827071 -1.916332 -1.503828 5 6 0 -2.602014 -1.251360 -0.918629 6 7 0 -2.282699 -0.058563 -0.277994 7 6 0 -3.208371 0.718943 0.384911 8 8 0 -2.845280 1.693310 0.940499 9 7 0 -4.529895 0.318870 0.392349 10 6 0 -4.913853 -0.839471 -0.247100 11 6 0 -4.017137 -1.588115 -0.865936 12 1 0 -4.762388 1.697029 1.878213 13 1 0 -5.088246 2.936403 -0.206548 14 1 0 -6.504807 3.077070 0.810312 15 6 0 -0.949753 0.444260 -0.258575 16 6 0 -6.344582 -1.343546 -0.306574 17 1 0 -4.280941 -2.489235 -1.377182 18 1 0 -6.524425 1.988992 -0.564644 19 1 0 -6.916071 1.116940 2.226464 20 9 0 -7.178121 -0.432673 -0.696621 21 9 0 -6.758427 -1.878653 0.790920 22 9 0 -6.409967 -2.282418 -1.192953 23 6 0 0.136420 -0.343300 0.024972 24 6 0 1.444990 0.155763 0.075936 25 6 0 1.618933 1.491078 -0.179785 26 6 0 0.541492 2.301031 -0.487162 27 6 0 -0.716831 1.776145 -0.526605 28 1 0 0.025097 -1.377995 0.247688 29 6 0 2.508983 -0.859946 0.428467 30 17 0 3.169750 2.285341 -0.159905 31 1 0 0.687386 3.340361 -0.716381 32 9 0 -1.689382 2.558949 -0.905973 33 7 0 3.780684 -0.357720 0.523850 34 8 0 2.273720 -1.991027 0.618115 35 1 0 3.946968 0.622644 0.394860 36 16 0 5.092817 -1.305698 0.920965 37 7 0 6.354287 -0.394135 0.389112 38 8 0 5.053225 -2.458006 0.146689 39 8 0 5.158368 -1.336756 2.316756 40 6 0 6.424338 0.918283 1.056303 41 6 0 6.534640 -0.399403 -1.086456 42 1 0 7.355419 1.380944 0.798733 43 1 0 6.406811 0.757158 2.116452 44 1 0 5.629052 1.602482 0.790394 45 6 0 7.925258 0.158182 -1.393612 46 6 0 5.468798 0.324427 -1.917352 47 1 0 6.532923 -1.438068 -1.355844 48 1 0 8.119828 0.050550 -2.449550 49 1 0 8.689445 -0.379072 -0.851213 50 1 0 8.012578 1.205871 -1.154557 51 1 0 5.716354 0.207965 -2.961156 52 1 0 5.438334 1.385058 -1.701865 53 1 0 4.480322 -0.079343 -1.775067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2981971 0.0417626 0.0393479 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4277.2915954051 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 2.92D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999942 0.007851 -0.005733 0.004616 Ang= 1.23 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.29830526 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002566669 0.000105551 0.006704352 2 6 -0.004714496 -0.001166599 -0.001891412 3 8 -0.015143150 -0.003035905 -0.000919721 4 8 -0.021144928 0.020444692 -0.006496781 5 6 0.016781727 -0.016618667 0.011841007 6 7 -0.005746011 0.003701425 -0.001259967 7 6 -0.016322100 -0.013847867 -0.004121540 8 8 0.031669721 -0.000979300 -0.013862569 9 7 0.012717416 0.006542038 -0.001815243 10 6 -0.004439162 0.002109272 -0.001408579 11 6 -0.009083837 -0.000421345 -0.002147691 12 1 0.001428517 0.004515960 -0.003770626 13 1 0.000665114 0.003236348 0.000145389 14 1 0.002579012 -0.000688774 -0.000471745 15 6 -0.007442553 -0.003142246 -0.001334923 16 6 0.001823104 0.011946871 -0.003372030 17 1 0.001972566 0.001307728 -0.000594402 18 1 -0.001284808 -0.002111791 0.002481818 19 1 0.015305170 -0.009483643 -0.000845752 20 9 0.024849731 -0.003090150 0.018244759 21 9 0.010932233 -0.013858951 -0.023947148 22 9 -0.036096954 -0.006260783 0.015225927 23 6 -0.000511819 0.003987095 -0.009512663 24 6 -0.011744788 -0.012134567 -0.004975908 25 6 0.009419997 0.002902180 0.007407429 26 6 0.005626136 0.011983296 0.000402517 27 6 -0.004518014 0.008891988 0.006028724 28 1 -0.003847878 -0.004935710 0.000107910 29 6 0.026551438 0.026112342 0.011347273 30 17 0.025545344 0.003586823 0.021077616 31 1 -0.000534300 -0.002197698 -0.000567155 32 9 0.001576861 0.006894269 0.015001467 33 7 -0.001952351 0.002226886 0.000861984 34 8 -0.020517276 -0.031415161 -0.009695204 35 1 -0.015658362 -0.009879158 -0.014625217 36 16 0.022393187 0.022783913 0.012034092 37 7 0.018431213 -0.011041167 0.019654800 38 8 -0.045182351 -0.013059473 0.005443405 39 8 0.012175266 -0.008652257 -0.036333750 40 6 -0.008246946 0.002651340 -0.006894622 41 6 -0.000973298 0.011602372 -0.004180557 42 1 0.000632224 0.004612570 -0.001595874 43 1 0.002654868 -0.000915256 -0.003540064 44 1 -0.000977777 0.000626163 0.001181605 45 6 -0.004022524 -0.002973549 0.000960487 46 6 -0.000069455 0.002203790 -0.002910204 47 1 -0.003639996 -0.001051256 0.000672883 48 1 -0.002729766 0.002233559 0.002411172 49 1 -0.000786440 -0.000227166 -0.002719406 50 1 0.002950188 0.002021693 0.002324813 51 1 -0.001935522 0.002444250 0.002840696 52 1 0.000232592 0.001704911 0.000764804 53 1 -0.002213432 -0.000190883 0.000643824 ------------------------------------------------------------------- Cartesian Forces: Max 0.045182351 RMS 0.011256062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094656183 RMS 0.015322002 Search for a local minimum. Step number 3 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.83D-02 DEPred=-8.76D-02 R= 4.37D-01 Trust test= 4.37D-01 RLast= 8.99D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00452 0.00498 0.00563 0.00589 0.00681 Eigenvalues --- 0.00857 0.01085 0.01121 0.01135 0.01198 Eigenvalues --- 0.01203 0.01284 0.01366 0.01402 0.01412 Eigenvalues --- 0.01425 0.01440 0.01482 0.01494 0.01598 Eigenvalues --- 0.01628 0.01759 0.01994 0.02077 0.02079 Eigenvalues --- 0.02136 0.02357 0.02468 0.02539 0.03438 Eigenvalues --- 0.04578 0.04774 0.05080 0.05147 0.05261 Eigenvalues --- 0.05471 0.05639 0.05646 0.05676 0.05905 Eigenvalues --- 0.06755 0.07526 0.08218 0.09839 0.10614 Eigenvalues --- 0.11197 0.11225 0.12666 0.15703 0.15993 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16141 Eigenvalues --- 0.16964 0.17805 0.18582 0.18771 0.18856 Eigenvalues --- 0.19375 0.20118 0.21052 0.22671 0.23071 Eigenvalues --- 0.23481 0.24017 0.24942 0.24957 0.24994 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26188 0.27493 0.27832 Eigenvalues --- 0.27907 0.28071 0.28991 0.29497 0.30943 Eigenvalues --- 0.31753 0.32875 0.33035 0.33403 0.33688 Eigenvalues --- 0.33712 0.33771 0.33788 0.33797 0.33811 Eigenvalues --- 0.33826 0.33866 0.33875 0.33892 0.33937 Eigenvalues --- 0.34002 0.34010 0.34041 0.34079 0.34532 Eigenvalues --- 0.34879 0.35128 0.36194 0.37214 0.38567 Eigenvalues --- 0.39002 0.39262 0.40697 0.41538 0.42071 Eigenvalues --- 0.43343 0.43947 0.47873 0.49394 0.49447 Eigenvalues --- 0.49771 0.51375 0.54504 0.55082 0.56688 Eigenvalues --- 0.57313 0.59383 0.60220 0.71332 0.81472 Eigenvalues --- 0.88747 0.89591 0.93498 RFO step: Lambda=-6.94878138D-02 EMin= 2.29930296D-03 Quartic linear search produced a step of -0.31048. Iteration 1 RMS(Cart)= 0.29092264 RMS(Int)= 0.01820104 Iteration 2 RMS(Cart)= 0.23824374 RMS(Int)= 0.00653599 Iteration 3 RMS(Cart)= 0.02008765 RMS(Int)= 0.00035481 Iteration 4 RMS(Cart)= 0.00005208 RMS(Int)= 0.00035387 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88074 -0.00105 0.00889 -0.01429 -0.00540 2.87534 R2 2.59904 0.01251 0.01797 -0.00692 0.01105 2.61009 R3 2.78919 0.00438 0.00093 0.01088 0.01181 2.80100 R4 2.01655 0.00567 0.01118 -0.00486 0.00631 2.02286 R5 2.03776 0.00320 0.00804 -0.00473 0.00332 2.04108 R6 2.04557 0.00267 0.00599 -0.00285 0.00314 2.04870 R7 2.03627 0.00345 0.00720 -0.00314 0.00406 2.04034 R8 1.76280 0.01771 0.02055 -0.00433 0.01622 1.77902 R9 2.22409 0.02831 0.02196 -0.00638 0.01557 2.23966 R10 2.62879 0.00572 0.00934 0.00032 0.00953 2.63832 R11 2.75067 0.00267 -0.00396 0.01058 0.00654 2.75721 R12 2.60538 0.02806 0.01837 0.00920 0.02752 2.63290 R13 2.69241 0.01362 0.02723 -0.01963 0.00761 2.70002 R14 2.22788 0.02890 0.01859 0.00152 0.02010 2.24798 R15 2.60929 0.00773 0.00854 0.00508 0.01371 2.62299 R16 2.60349 0.01017 0.03704 -0.02887 0.00830 2.61178 R17 2.49810 0.00683 0.00286 0.00687 0.00978 2.50789 R18 2.86879 0.01249 0.00991 0.01564 0.02555 2.89434 R19 2.02031 -0.00243 -0.00452 0.00160 -0.00292 2.01739 R20 2.59135 0.00051 -0.01471 0.02265 0.00799 2.59934 R21 2.60482 0.01365 0.05320 -0.06053 -0.00729 2.59752 R22 2.44689 0.02991 0.03071 -0.00353 0.02718 2.47408 R23 2.43628 0.02846 0.03532 -0.01235 0.02297 2.45925 R24 2.44310 0.03962 0.03135 0.00810 0.03945 2.48255 R25 2.64833 0.00261 0.02836 -0.03325 -0.00487 2.64346 R26 2.01111 0.00529 -0.00299 0.00801 0.00502 2.01613 R27 2.59018 0.05299 -0.00795 0.05441 0.04643 2.63661 R28 2.85844 0.03045 -0.00296 0.04893 0.04597 2.90441 R29 2.61260 0.00512 0.03035 -0.03355 -0.00326 2.60934 R30 3.29283 0.00290 -0.00727 0.01500 0.00773 3.30057 R31 2.57755 0.00272 -0.01649 0.02722 0.01071 2.58825 R32 2.03006 -0.00189 -0.00509 0.00259 -0.00250 2.02756 R33 2.46575 0.00982 0.01142 -0.00193 0.00950 2.47525 R34 2.59006 0.01115 0.01668 -0.01322 0.00346 2.59352 R35 2.21240 0.03721 0.02344 -0.00077 0.02267 2.23507 R36 1.89482 -0.02261 -0.01533 -0.00356 -0.01889 1.87593 R37 3.14970 0.01901 0.01870 -0.00384 0.01486 3.16456 R38 3.10808 0.01502 0.04751 -0.04698 0.00053 3.10861 R39 2.62453 0.04718 0.05412 -0.03945 0.01468 2.63921 R40 2.64122 0.03889 0.05050 -0.04072 0.00978 2.65101 R41 2.78534 -0.00244 0.00768 -0.01274 -0.00506 2.78028 R42 2.80919 0.01319 0.02038 -0.01147 0.00891 2.81810 R43 2.02413 0.00458 0.00985 -0.00512 0.00474 2.02887 R44 2.02667 0.00434 0.01007 -0.00569 0.00438 2.03105 R45 2.04520 0.00004 0.00573 -0.00578 -0.00005 2.04515 R46 2.89015 0.00109 0.00700 -0.00626 0.00074 2.89089 R47 2.89710 -0.00190 0.00672 -0.01420 -0.00748 2.88962 R48 2.02774 0.00366 0.00966 -0.00584 0.00382 2.03155 R49 2.03920 0.00414 0.00753 -0.00213 0.00540 2.04460 R50 2.04127 0.00261 0.00717 -0.00464 0.00253 2.04381 R51 2.03742 0.00379 0.00750 -0.00341 0.00410 2.04152 R52 2.03913 0.00408 0.00732 -0.00234 0.00498 2.04411 R53 2.04606 0.00094 0.00549 -0.00416 0.00133 2.04739 R54 2.03561 0.00025 0.00564 -0.00238 0.00326 2.03888 A1 1.97596 -0.00028 -0.01647 0.02080 0.00415 1.98011 A2 1.96014 -0.00153 -0.01308 0.01080 -0.00253 1.95761 A3 1.90317 0.00101 -0.00626 0.01527 0.00890 1.91206 A4 1.86779 0.00007 0.02100 -0.02679 -0.00529 1.86250 A5 1.90955 0.00097 0.00186 0.00050 0.00330 1.91285 A6 1.84202 -0.00020 0.01424 -0.02436 -0.00969 1.83233 A7 1.92529 -0.00031 -0.00321 0.00339 0.00021 1.92550 A8 1.91375 -0.00066 -0.00067 -0.00210 -0.00277 1.91099 A9 1.93640 0.00053 -0.00559 0.01069 0.00513 1.94153 A10 1.88697 0.00000 0.00536 -0.00870 -0.00335 1.88362 A11 1.90601 0.00041 0.00058 0.00163 0.00227 1.90828 A12 1.89447 0.00003 0.00378 -0.00555 -0.00176 1.89271 A13 1.89498 0.00583 -0.00082 0.02204 0.02122 1.91619 A14 2.16797 -0.01465 -0.01144 -0.00815 -0.01944 2.14853 A15 2.12636 0.00712 -0.01675 0.03662 0.02002 2.14637 A16 1.98763 0.00753 0.02842 -0.02894 -0.00078 1.98685 A17 2.15419 -0.00393 -0.02632 0.03449 0.00788 2.16207 A18 2.12191 -0.03327 -0.00999 -0.03111 -0.04104 2.08087 A19 2.00707 0.03718 0.03626 -0.00347 0.03281 2.03988 A20 2.07818 0.02083 0.01002 0.01372 0.02366 2.10184 A21 2.07349 -0.00644 0.01136 -0.02628 -0.01498 2.05851 A22 2.13139 -0.01445 -0.02146 0.01227 -0.00928 2.12212 A23 1.95085 0.00981 0.01246 -0.00075 0.01163 1.96248 A24 2.22878 -0.01320 -0.01008 -0.00555 -0.01571 2.21308 A25 2.10348 0.00340 -0.00236 0.00621 0.00405 2.10753 A26 2.09946 0.00243 -0.00622 0.01251 0.00644 2.10590 A27 2.16520 -0.01337 0.00006 -0.01755 -0.01755 2.14764 A28 2.01852 0.01094 0.00615 0.00503 0.01112 2.02964 A29 2.14766 -0.00309 -0.00485 0.00124 -0.00367 2.14399 A30 2.00158 0.00130 0.01420 -0.01821 -0.00398 1.99760 A31 2.13390 0.00179 -0.00934 0.01693 0.00763 2.14153 A32 2.14262 -0.02612 -0.01890 -0.00259 -0.02161 2.12101 A33 2.09029 0.02982 0.02123 0.00837 0.02945 2.11974 A34 2.05026 -0.00368 -0.00233 -0.00567 -0.00802 2.04224 A35 1.96591 -0.00725 -0.00136 -0.01898 -0.01989 1.94602 A36 1.98996 -0.00954 -0.01930 0.00504 -0.01405 1.97591 A37 1.89195 0.00410 0.01328 -0.00998 0.00336 1.89530 A38 1.91960 0.00231 -0.01319 0.01942 0.00675 1.92634 A39 1.84604 0.00530 0.01294 -0.00229 0.01095 1.85699 A40 1.84003 0.00735 0.00981 0.00723 0.01684 1.85687 A41 2.14432 0.02021 0.00050 0.03120 0.03176 2.17608 A42 2.11624 -0.01306 -0.00675 -0.01471 -0.02148 2.09476 A43 2.02227 -0.00714 0.00628 -0.01661 -0.01038 2.01189 A44 2.04726 -0.01855 0.00593 -0.03587 -0.02995 2.01730 A45 2.01103 -0.07611 -0.01249 -0.09282 -0.10529 1.90574 A46 2.22482 0.09466 0.00658 0.12861 0.13519 2.36001 A47 2.10985 -0.00621 -0.00622 0.00401 -0.00229 2.10755 A48 2.15902 0.05770 0.01037 0.06571 0.07613 2.23514 A49 2.01429 -0.05149 -0.00417 -0.06975 -0.07387 1.94042 A50 2.09433 0.01150 0.00778 0.00759 0.01528 2.10961 A51 2.10412 -0.00453 -0.00655 0.00396 -0.00257 2.10155 A52 2.08452 -0.00698 -0.00120 -0.01176 -0.01292 2.07160 A53 2.12010 -0.00335 -0.00567 -0.00181 -0.00760 2.11251 A54 2.10629 0.01167 0.01082 -0.00127 0.00940 2.11569 A55 2.05461 -0.00860 -0.00485 0.00074 -0.00426 2.05034 A56 2.00735 0.09162 0.04851 0.07728 0.12578 2.13313 A57 2.14735 -0.05771 -0.03236 -0.03591 -0.06827 2.07908 A58 2.12844 -0.03392 -0.01614 -0.04144 -0.05759 2.07085 A59 2.09807 0.01481 0.00334 0.03056 0.03377 2.13184 A60 2.13958 -0.01858 -0.00715 -0.03803 -0.04529 2.09429 A61 2.04450 0.00361 0.00404 0.00591 0.00986 2.05436 A62 1.78393 0.03924 0.03968 0.01690 0.05839 1.84232 A63 1.89296 -0.00461 0.01387 -0.03754 -0.02239 1.87057 A64 1.86241 -0.00919 0.00395 -0.02042 -0.01583 1.84658 A65 1.87699 -0.00883 0.00318 -0.01052 -0.00485 1.87214 A66 1.87473 -0.00745 0.00084 -0.01009 -0.00787 1.86686 A67 2.14081 -0.00058 -0.05201 0.05664 0.00420 2.14502 A68 1.96446 -0.00072 -0.02368 0.05902 0.03354 1.99800 A69 1.99552 0.01214 -0.00596 0.04194 0.03472 2.03024 A70 2.03387 -0.00138 -0.00447 0.02051 0.01419 2.04806 A71 1.89343 0.00097 0.00710 -0.00623 0.00085 1.89428 A72 1.88905 0.00195 0.00083 0.00634 0.00729 1.89634 A73 2.00069 -0.00179 -0.01617 0.01588 -0.00025 2.00044 A74 1.89315 -0.00143 0.00274 -0.00994 -0.00713 1.88603 A75 1.88242 0.00010 0.00663 -0.01029 -0.00375 1.87867 A76 1.90270 0.00015 -0.00057 0.00277 0.00235 1.90505 A77 1.88428 0.00050 0.00657 0.00111 0.00799 1.89227 A78 2.03975 0.00818 -0.00756 0.02369 0.01608 2.05583 A79 1.82599 -0.00292 0.01316 -0.02766 -0.01434 1.81165 A80 1.92961 -0.00616 -0.01437 0.01349 -0.00100 1.92861 A81 1.87962 0.00019 0.00461 -0.01837 -0.01346 1.86615 A82 1.89636 -0.00004 -0.00074 0.00215 0.00130 1.89766 A83 1.90086 0.00132 -0.00034 0.00495 0.00461 1.90547 A84 1.94023 -0.00170 -0.00592 0.00324 -0.00260 1.93762 A85 1.96426 0.00061 -0.00866 0.01407 0.00548 1.96973 A86 1.89040 -0.00000 0.00454 -0.00726 -0.00272 1.88767 A87 1.87474 -0.00107 0.00686 -0.01389 -0.00705 1.86769 A88 1.89092 0.00084 0.00415 -0.00249 0.00180 1.89271 A89 1.89000 -0.00060 0.00335 -0.00865 -0.00534 1.88467 A90 1.95433 0.00014 -0.00700 0.01112 0.00421 1.95854 A91 1.97078 0.00011 -0.01074 0.01419 0.00355 1.97433 A92 1.88042 -0.00067 0.00522 -0.01053 -0.00534 1.87508 A93 1.87322 -0.00017 0.00599 -0.00821 -0.00226 1.87096 A94 1.89133 0.00112 0.00409 0.00007 0.00434 1.89568 D1 3.13121 0.00062 -0.00321 0.00585 0.00276 3.13397 D2 1.05495 0.00122 -0.00741 0.01577 0.00846 1.06341 D3 -1.03749 0.00128 -0.00817 0.01728 0.00920 -1.02829 D4 -1.03414 -0.00064 0.00295 -0.00589 -0.00303 -1.03717 D5 -3.11040 -0.00004 -0.00126 0.00404 0.00266 -3.10774 D6 1.08034 0.00002 -0.00202 0.00554 0.00341 1.08375 D7 1.00115 -0.00116 0.00897 -0.01987 -0.01088 0.99027 D8 -1.07511 -0.00056 0.00476 -0.00994 -0.00518 -1.08029 D9 3.11563 -0.00050 0.00401 -0.00844 -0.00444 3.11119 D10 -1.02682 -0.00099 0.00058 -0.00508 -0.00426 -1.03108 D11 3.08733 0.00109 0.01352 -0.01312 0.00007 3.08740 D12 1.09968 0.00082 -0.01664 0.02905 0.01251 1.11219 D13 1.53880 0.00083 0.00367 -0.00079 0.00284 1.54164 D14 -1.58943 0.00050 -0.00221 0.00745 0.00517 -1.58426 D15 -2.56571 -0.00047 -0.01137 0.01354 0.00268 -2.56303 D16 0.58924 -0.00081 -0.01725 0.02178 0.00501 0.59425 D17 -0.53282 0.00057 0.00987 -0.01000 -0.00056 -0.53338 D18 2.62213 0.00023 0.00399 -0.00176 0.00177 2.62390 D19 3.12261 0.00407 0.00413 0.01850 0.02264 -3.13794 D20 -0.02500 0.00005 -0.00020 -0.00120 -0.00128 -0.02628 D21 0.03373 0.00364 -0.00139 0.02732 0.02598 0.05971 D22 -3.11388 -0.00038 -0.00573 0.00761 0.00207 -3.11181 D23 -3.10828 -0.00090 -0.00471 0.00070 -0.00390 -3.11218 D24 0.02384 -0.00091 -0.00212 -0.00403 -0.00612 0.01772 D25 -0.01799 -0.00122 0.00075 -0.00934 -0.00858 -0.02657 D26 3.11413 -0.00124 0.00334 -0.01406 -0.01079 3.10334 D27 3.09698 -0.00758 -0.00188 -0.04632 -0.04838 3.04860 D28 -0.02825 -0.00329 0.00215 -0.02669 -0.02455 -0.05280 D29 -0.03896 -0.00358 0.00270 -0.02770 -0.02475 -0.06371 D30 3.11900 0.00071 0.00673 -0.00807 -0.00092 3.11807 D31 -0.80066 -0.01306 0.06621 -0.22024 -0.15414 -0.95480 D32 2.34641 -0.01786 0.06247 -0.24372 -0.18152 2.16489 D33 2.33540 -0.01687 0.06153 -0.23825 -0.17646 2.15894 D34 -0.80072 -0.02168 0.05778 -0.26173 -0.20384 -1.00456 D35 -3.12483 0.00037 -0.00711 0.01388 0.00696 -3.11787 D36 0.00449 0.00052 -0.00167 0.00621 0.00461 0.00910 D37 0.03365 0.00444 -0.00348 0.03414 0.03076 0.06441 D38 -3.12021 0.00459 0.00195 0.02647 0.02841 -3.09180 D39 3.13771 0.00223 0.00775 0.00125 0.00913 -3.13634 D40 0.00154 0.00113 0.00277 0.00277 0.00561 0.00715 D41 0.01051 0.00184 0.00145 0.01019 0.01161 0.02212 D42 -3.12566 0.00074 -0.00353 0.01172 0.00809 -3.11757 D43 -0.00315 -0.00153 -0.00115 -0.00820 -0.00939 -0.01254 D44 -3.13457 -0.00151 -0.00394 -0.00293 -0.00692 -3.14149 D45 3.13346 -0.00059 0.00346 -0.00967 -0.00619 3.12727 D46 0.00204 -0.00056 0.00067 -0.00440 -0.00372 -0.00168 D47 0.87899 -0.00568 -0.00518 -0.01660 -0.02187 0.85713 D48 -1.32437 0.00541 0.02804 -0.03141 -0.00312 -1.32749 D49 2.91552 -0.00078 0.01912 -0.03678 -0.01788 2.89763 D50 -2.25740 -0.00671 -0.01002 -0.01517 -0.02524 -2.28264 D51 1.82242 0.00437 0.02320 -0.02998 -0.00649 1.81592 D52 -0.22088 -0.00182 0.01428 -0.03535 -0.02125 -0.24213 D53 -3.11426 -0.00131 -0.00338 -0.00037 -0.00339 -3.11765 D54 -0.00252 -0.00136 -0.00205 -0.00586 -0.00752 -0.01005 D55 0.02197 0.00350 0.00019 0.02264 0.02294 0.04491 D56 3.13371 0.00344 0.00152 0.01715 0.01881 -3.13067 D57 3.11478 0.00085 0.00457 -0.00319 0.00183 3.11661 D58 -0.09929 -0.00409 0.01026 -0.04208 -0.03167 -0.13096 D59 -0.02162 -0.00363 0.00096 -0.02545 -0.02431 -0.04594 D60 3.04750 -0.00857 0.00664 -0.06434 -0.05781 2.98968 D61 -0.00621 -0.00092 -0.00086 -0.00481 -0.00569 -0.01190 D62 3.12326 -0.00035 0.00150 -0.01004 -0.00804 3.11522 D63 -3.11944 -0.00074 -0.00195 0.00043 -0.00151 -3.12095 D64 0.01003 -0.00017 0.00040 -0.00480 -0.00386 0.00617 D65 -0.01055 -0.00151 0.00028 -0.01051 -0.01021 -0.02076 D66 3.14063 -0.00066 0.00185 -0.00762 -0.00574 3.13489 D67 -3.13833 -0.00065 -0.00234 -0.00259 -0.00463 3.14023 D68 0.01285 0.00019 -0.00078 0.00030 -0.00016 0.01270 D69 -3.10283 -0.00152 0.00180 -0.01507 -0.01321 -3.11604 D70 0.02875 -0.00253 0.00226 -0.02278 -0.02043 0.00832 D71 0.02519 -0.00200 0.00442 -0.02250 -0.01817 0.00702 D72 -3.12641 -0.00301 0.00488 -0.03021 -0.02539 3.13139 D73 0.01086 0.00125 0.00079 0.00759 0.00832 0.01918 D74 -3.10848 0.00215 -0.00109 0.01871 0.01758 -3.09090 D75 -3.13957 0.00103 -0.00053 0.00561 0.00528 -3.13429 D76 0.02428 0.00193 -0.00241 0.01673 0.01454 0.03882 D77 0.00585 0.00144 -0.00153 0.01139 0.00999 0.01584 D78 -3.06534 0.00544 -0.00753 0.04925 0.04172 -3.02362 D79 3.12543 0.00058 0.00028 0.00059 0.00102 3.12645 D80 0.05424 0.00458 -0.00572 0.03845 0.03275 0.08699 D81 0.03620 -0.00076 -0.00340 0.00038 -0.00289 0.03331 D82 3.12760 -0.00460 0.00423 -0.03743 -0.03336 3.09423 D83 -3.09550 0.00040 -0.00377 0.00797 0.00436 -3.09113 D84 -0.00410 -0.00344 0.00385 -0.02984 -0.02610 -0.03021 D85 2.80871 0.00174 -0.00233 0.01597 0.01308 2.82180 D86 0.82926 -0.00456 -0.03446 0.03430 0.00090 0.83016 D87 -1.50883 0.00651 0.01902 0.00451 0.02270 -1.48612 D88 -0.38163 -0.00166 0.00506 -0.02003 -0.01531 -0.39694 D89 -2.36108 -0.00796 -0.02706 -0.00169 -0.02749 -2.38857 D90 1.58402 0.00311 0.02641 -0.03149 -0.00569 1.57833 D91 1.05868 -0.00001 -0.01710 0.04308 0.02638 1.08505 D92 -1.31406 -0.01006 0.01709 -0.09667 -0.07979 -1.39384 D93 3.04993 0.00890 0.02091 0.00474 0.02567 3.07560 D94 0.67719 -0.00115 0.05510 -0.13502 -0.08049 0.59670 D95 -0.89777 -0.00387 -0.04086 0.06215 0.02177 -0.87600 D96 3.01268 -0.01392 -0.00666 -0.07761 -0.08440 2.92828 D97 2.96499 -0.00922 0.02618 -0.09735 -0.07103 2.89396 D98 0.91412 -0.00912 0.01843 -0.08563 -0.06703 0.84709 D99 -1.21346 -0.00956 0.02895 -0.10462 -0.07537 -1.28884 D100 -0.96343 0.00740 -0.00998 0.05627 0.04602 -0.91741 D101 -3.01430 0.00749 -0.01773 0.06798 0.05002 -2.96428 D102 1.14130 0.00705 -0.00721 0.04899 0.04167 1.18297 D103 -2.88024 0.00739 -0.04380 0.13874 0.09541 -2.78483 D104 1.21579 0.00912 -0.02450 0.10163 0.07727 1.29306 D105 -0.88176 0.00644 -0.02859 0.10518 0.07675 -0.80501 D106 1.06187 -0.00371 0.00185 -0.02486 -0.02305 1.03882 D107 -1.12528 -0.00199 0.02115 -0.06197 -0.04119 -1.16648 D108 3.06036 -0.00467 0.01707 -0.05842 -0.04171 3.01865 D109 3.02293 -0.00379 0.01551 -0.03810 -0.02266 3.00027 D110 0.94142 -0.00359 0.01372 -0.03426 -0.02064 0.92079 D111 -1.18338 -0.00388 0.01846 -0.04341 -0.02497 -1.20835 D112 -1.00919 0.00268 0.00058 0.00297 0.00355 -1.00564 D113 -3.09070 0.00288 -0.00120 0.00681 0.00557 -3.08513 D114 1.06769 0.00260 0.00354 -0.00234 0.00124 1.06892 D115 1.06022 -0.00075 -0.00567 0.00218 -0.00343 1.05679 D116 -1.02129 -0.00055 -0.00746 0.00602 -0.00141 -1.02270 D117 3.13710 -0.00083 -0.00272 -0.00313 -0.00574 3.13135 D118 -3.11013 -0.00044 -0.00493 0.01021 0.00515 -3.10498 D119 1.10227 0.00068 -0.00927 0.02208 0.01264 1.11491 D120 -1.03834 -0.00099 -0.00188 0.00289 0.00094 -1.03739 D121 1.00882 -0.00230 0.00358 -0.02180 -0.01813 0.99069 D122 -1.06197 -0.00118 -0.00075 -0.00992 -0.01064 -1.07261 D123 3.08061 -0.00285 0.00664 -0.02912 -0.02233 3.05827 D124 -1.05038 0.00108 0.00657 -0.00860 -0.00200 -1.05237 D125 -3.12117 0.00220 0.00224 0.00328 0.00549 -3.11567 D126 1.02141 0.00053 0.00963 -0.01592 -0.00620 1.01521 Item Value Threshold Converged? Maximum Force 0.094656 0.000450 NO RMS Force 0.015322 0.000300 NO Maximum Displacement 1.603246 0.001800 NO RMS Displacement 0.517635 0.001200 NO Predicted change in Energy=-6.026293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.449341 0.794964 1.413131 2 6 0 -6.181509 1.952469 0.750357 3 8 0 -6.293919 -0.186059 1.894789 4 8 0 -1.636805 -1.354111 -1.890144 5 6 0 -2.474486 -0.920319 -1.172676 6 7 0 -2.275071 0.192070 -0.352906 7 6 0 -3.246471 0.712898 0.499339 8 8 0 -2.981964 1.604926 1.240571 9 7 0 -4.504700 0.126961 0.486623 10 6 0 -4.775937 -0.946764 -0.340259 11 6 0 -3.830924 -1.455333 -1.120994 12 1 0 -4.839078 1.166472 2.210267 13 1 0 -5.475866 2.691395 0.400132 14 1 0 -6.833168 2.429799 1.473425 15 6 0 -0.997199 0.831118 -0.342862 16 6 0 -6.152568 -1.613486 -0.419136 17 1 0 -4.004420 -2.283544 -1.771874 18 1 0 -6.783084 1.611386 -0.078812 19 1 0 -6.884875 0.184393 2.527085 20 9 0 -7.105638 -0.729444 -0.574684 21 9 0 -6.409347 -2.382034 0.599189 22 9 0 -6.184412 -2.384163 -1.482564 23 6 0 0.155978 0.129056 -0.079560 24 6 0 1.435610 0.691605 -0.025884 25 6 0 1.502109 2.062457 -0.276918 26 6 0 0.362624 2.780744 -0.580645 27 6 0 -0.862894 2.170502 -0.621068 28 1 0 0.108346 -0.915457 0.132510 29 6 0 2.454148 -0.402936 0.330168 30 17 0 2.915551 3.088460 -0.284731 31 1 0 0.426158 3.825115 -0.818228 32 9 0 -1.877814 2.880547 -1.047058 33 7 0 3.791818 -0.136231 0.482081 34 8 0 2.074279 -1.510603 0.496490 35 1 0 4.160499 0.781472 0.396343 36 16 0 4.842658 -1.358098 0.937172 37 7 0 6.344467 -0.821284 0.534127 38 8 0 4.566222 -2.462425 0.128121 39 8 0 4.787801 -1.407029 2.338096 40 6 0 6.763408 0.401863 1.236271 41 6 0 6.731699 -0.954748 -0.899795 42 1 0 7.821147 0.527363 1.101651 43 1 0 6.573667 0.277258 2.286812 44 1 0 6.279438 1.306947 0.892970 45 6 0 8.257638 -0.903099 -0.995206 46 6 0 6.099428 0.011764 -1.901943 47 1 0 6.436063 -1.956844 -1.153055 48 1 0 8.558718 -1.140965 -2.006838 49 1 0 8.712530 -1.624252 -0.329826 50 1 0 8.659544 0.073414 -0.767178 51 1 0 6.458805 -0.247826 -2.888618 52 1 0 6.382602 1.040432 -1.713573 53 1 0 5.022574 -0.049700 -1.928257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2517187 0.0420551 0.0391593 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4210.4217934435 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.13D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999598 -0.027689 0.004615 -0.003861 Ang= -3.25 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.32056387 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533254 -0.000509497 0.001520575 2 6 -0.002486006 -0.000891759 0.000138871 3 8 -0.004875940 -0.000222603 -0.001213987 4 8 -0.005701227 0.008920493 -0.002832301 5 6 0.009607254 -0.010491511 0.009353498 6 7 0.002089618 -0.000439481 0.000377355 7 6 -0.013932940 -0.002867622 -0.007841380 8 8 0.008592198 0.004738243 0.002571594 9 7 0.011093877 0.006332589 -0.000953772 10 6 -0.008158382 0.000452037 0.000420751 11 6 -0.004977591 0.001121841 -0.002000920 12 1 0.001573879 0.002439314 -0.001345377 13 1 0.000645671 0.001975597 0.000044982 14 1 0.001481592 -0.000552719 -0.000528951 15 6 -0.003389869 -0.000727381 -0.002971100 16 6 -0.000084095 0.011978806 0.000325461 17 1 0.001053184 -0.001414441 0.000200023 18 1 -0.000298867 -0.000602616 0.000764339 19 1 0.005568508 -0.004026360 -0.000747269 20 9 0.006977792 -0.005854027 0.004529818 21 9 0.000422856 -0.005531000 -0.006734095 22 9 -0.008789222 -0.002645953 0.005299025 23 6 0.003752307 -0.003703659 -0.006535979 24 6 -0.005727034 -0.004581483 -0.002664923 25 6 0.003273821 0.002320822 0.001857231 26 6 0.003018011 0.001092238 0.002039519 27 6 -0.007692707 0.007045824 0.007243007 28 1 -0.000547113 -0.003907570 0.002428571 29 6 0.011610510 0.010445655 0.004694010 30 17 -0.011773857 0.003950527 -0.013007045 31 1 -0.000479653 -0.001230679 -0.000889793 32 9 0.006425114 -0.008309720 0.001346813 33 7 0.007122794 0.008437873 0.018147627 34 8 -0.003676651 -0.015686456 -0.002857625 35 1 0.004941212 0.000509435 0.001739231 36 16 0.003776730 0.021576247 0.001762113 37 7 0.018634329 -0.002267466 0.025025686 38 8 -0.030228980 -0.009980228 0.002063373 39 8 0.011413528 -0.008394516 -0.026449795 40 6 -0.006123547 -0.001397637 -0.007246331 41 6 -0.006446063 0.004710714 -0.009774820 42 1 -0.000613775 0.002526849 -0.001786809 43 1 0.001917825 -0.001163861 -0.001770906 44 1 0.000408876 -0.001347146 0.004783432 45 6 -0.002215592 -0.001265968 0.000140564 46 6 0.003075970 -0.000228857 -0.002509113 47 1 -0.002008305 -0.001141202 0.002251058 48 1 -0.001934203 0.000154817 0.000760806 49 1 0.000062596 -0.000648726 -0.001725763 50 1 0.001762591 0.001872780 0.001366170 51 1 -0.001034756 0.000980200 0.001490635 52 1 0.002116440 0.001275702 0.000064145 53 1 0.000244036 -0.002826458 -0.000362229 ------------------------------------------------------------------- Cartesian Forces: Max 0.030228980 RMS 0.006702822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044654220 RMS 0.007012289 Search for a local minimum. Step number 4 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.23D-02 DEPred=-6.03D-02 R= 3.69D-01 Trust test= 3.69D-01 RLast= 5.70D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00452 0.00559 0.00563 0.00595 0.00682 Eigenvalues --- 0.00863 0.01093 0.01127 0.01138 0.01192 Eigenvalues --- 0.01201 0.01207 0.01267 0.01376 0.01402 Eigenvalues --- 0.01418 0.01441 0.01455 0.01508 0.01601 Eigenvalues --- 0.01681 0.01767 0.02001 0.02081 0.02104 Eigenvalues --- 0.02152 0.02363 0.02467 0.02553 0.03305 Eigenvalues --- 0.04600 0.04795 0.05034 0.05094 0.05229 Eigenvalues --- 0.05432 0.05618 0.05666 0.05708 0.05963 Eigenvalues --- 0.06730 0.07496 0.08271 0.10034 0.10151 Eigenvalues --- 0.11076 0.11268 0.13447 0.15846 0.15975 Eigenvalues --- 0.15985 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16129 Eigenvalues --- 0.17106 0.17881 0.19034 0.19208 0.19976 Eigenvalues --- 0.20268 0.20668 0.21979 0.22702 0.23068 Eigenvalues --- 0.23461 0.24001 0.24643 0.24878 0.24967 Eigenvalues --- 0.24977 0.24991 0.24994 0.24995 0.24997 Eigenvalues --- 0.24998 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26418 0.27608 0.27839 Eigenvalues --- 0.27946 0.28136 0.29002 0.29498 0.30934 Eigenvalues --- 0.31750 0.32867 0.33024 0.33421 0.33688 Eigenvalues --- 0.33712 0.33771 0.33788 0.33797 0.33810 Eigenvalues --- 0.33826 0.33859 0.33875 0.33891 0.33939 Eigenvalues --- 0.34001 0.34010 0.34041 0.34077 0.34531 Eigenvalues --- 0.34724 0.35209 0.36219 0.37239 0.38567 Eigenvalues --- 0.39003 0.39281 0.40705 0.41574 0.42096 Eigenvalues --- 0.43644 0.44067 0.48266 0.49429 0.49733 Eigenvalues --- 0.49893 0.51860 0.54613 0.55110 0.56795 Eigenvalues --- 0.57405 0.58978 0.64013 0.71339 0.88490 Eigenvalues --- 0.88969 0.91298 0.92297 RFO step: Lambda=-2.40330510D-02 EMin= 2.29981141D-03 Quartic linear search produced a step of -0.35268. Iteration 1 RMS(Cart)= 0.26253029 RMS(Int)= 0.01069226 Iteration 2 RMS(Cart)= 0.05037130 RMS(Int)= 0.00042946 Iteration 3 RMS(Cart)= 0.00095559 RMS(Int)= 0.00022579 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87534 0.00002 0.00191 0.00398 0.00589 2.88122 R2 2.61009 0.00440 -0.00390 0.02441 0.02051 2.63060 R3 2.80100 0.00316 -0.00416 0.00723 0.00306 2.80406 R4 2.02286 0.00299 -0.00223 0.01495 0.01273 2.03558 R5 2.04108 0.00198 -0.00117 0.00981 0.00864 2.04973 R6 2.04870 0.00163 -0.00111 0.00769 0.00658 2.05528 R7 2.04034 0.00099 -0.00143 0.00764 0.00621 2.04654 R8 1.77902 0.00688 -0.00572 0.03014 0.02442 1.80344 R9 2.23966 0.00958 -0.00549 0.03102 0.02553 2.26519 R10 2.63832 -0.00067 -0.00336 0.00578 0.00246 2.64078 R11 2.75721 -0.00129 -0.00231 -0.00324 -0.00560 2.75161 R12 2.63290 -0.00435 -0.00971 0.02231 0.01269 2.64559 R13 2.70002 -0.00171 -0.00268 0.02285 0.02017 2.72019 R14 2.24798 0.00862 -0.00709 0.02782 0.02073 2.26871 R15 2.62299 -0.00087 -0.00483 0.00640 0.00162 2.62461 R16 2.61178 0.01244 -0.00293 0.04769 0.04472 2.65651 R17 2.50789 0.00085 -0.00345 0.00542 0.00188 2.50977 R18 2.89434 0.00286 -0.00901 0.01781 0.00880 2.90314 R19 2.01739 -0.00040 0.00103 -0.00437 -0.00334 2.01405 R20 2.59934 0.00098 -0.00282 -0.00845 -0.01129 2.58805 R21 2.59752 0.00791 0.00257 0.05706 0.05977 2.65729 R22 2.47408 0.00968 -0.00959 0.04658 0.03699 2.51107 R23 2.45925 0.00868 -0.00810 0.04776 0.03966 2.49891 R24 2.48255 0.01046 -0.01391 0.05339 0.03948 2.52203 R25 2.64346 0.00219 0.00172 0.02085 0.02242 2.66588 R26 2.01613 0.00093 -0.00177 0.00445 0.00268 2.01881 R27 2.63661 -0.01116 -0.01638 0.01343 -0.00308 2.63353 R28 2.90441 -0.01379 -0.01621 -0.00450 -0.02071 2.88370 R29 2.60934 0.00366 0.00115 0.02718 0.02835 2.63768 R30 3.30057 0.00153 -0.00273 0.00084 -0.00188 3.29868 R31 2.58825 0.00610 -0.00378 -0.00258 -0.00621 2.58204 R32 2.02756 -0.00144 0.00088 -0.00586 -0.00498 2.02258 R33 2.47525 0.00743 -0.00335 0.01941 0.01606 2.49131 R34 2.59352 0.00733 -0.00122 0.02836 0.02714 2.62066 R35 2.23507 0.01434 -0.00799 0.03858 0.03058 2.26565 R36 1.87593 0.00389 0.00666 -0.01649 -0.00982 1.86611 R37 3.16456 0.01400 -0.00524 0.05149 0.04625 3.21081 R38 3.10861 -0.00165 -0.00019 0.03644 0.03626 3.14487 R39 2.63921 0.03131 -0.00518 0.08396 0.07879 2.71800 R40 2.65101 0.02970 -0.00345 0.07644 0.07299 2.72400 R41 2.78028 -0.00349 0.00178 -0.00488 -0.00310 2.77718 R42 2.81810 -0.00031 -0.00314 0.02307 0.01993 2.83803 R43 2.02887 0.00292 -0.00167 0.01351 0.01184 2.04071 R44 2.03105 0.00275 -0.00154 0.01314 0.01160 2.04265 R45 2.04515 0.00396 0.00002 0.00968 0.00970 2.05485 R46 2.89089 0.00058 -0.00026 0.00504 0.00478 2.89567 R47 2.88962 -0.00006 0.00264 0.00270 0.00534 2.89496 R48 2.03155 0.00208 -0.00135 0.01105 0.00970 2.04125 R49 2.04460 0.00193 -0.00191 0.00993 0.00802 2.05262 R50 2.04381 0.00162 -0.00089 0.00833 0.00744 2.05124 R51 2.04152 0.00264 -0.00144 0.01128 0.00983 2.05135 R52 2.04411 0.00194 -0.00176 0.00995 0.00819 2.05230 R53 2.04739 0.00244 -0.00047 0.00741 0.00694 2.05433 R54 2.03888 0.00248 -0.00115 0.00580 0.00465 2.04353 A1 1.98011 -0.00048 -0.00146 -0.00683 -0.00825 1.97187 A2 1.95761 -0.00161 0.00089 -0.01093 -0.01002 1.94759 A3 1.91206 0.00029 -0.00314 -0.00156 -0.00468 1.90738 A4 1.86250 0.00214 0.00186 0.01385 0.01566 1.87816 A5 1.91285 -0.00009 -0.00116 0.00311 0.00186 1.91471 A6 1.83233 -0.00020 0.00342 0.00361 0.00695 1.83927 A7 1.92550 -0.00059 -0.00007 -0.00355 -0.00362 1.92187 A8 1.91099 -0.00039 0.00098 -0.00194 -0.00097 1.91002 A9 1.94153 0.00053 -0.00181 -0.00032 -0.00213 1.93940 A10 1.88362 0.00011 0.00118 0.00176 0.00294 1.88656 A11 1.90828 0.00029 -0.00080 0.00195 0.00115 1.90943 A12 1.89271 0.00006 0.00062 0.00227 0.00289 1.89559 A13 1.91619 0.00063 -0.00748 0.00167 -0.00581 1.91038 A14 2.14853 -0.00611 0.00686 -0.03445 -0.02782 2.12071 A15 2.14637 0.00405 -0.00706 0.00812 0.00085 2.14723 A16 1.98685 0.00214 0.00027 0.02798 0.02818 2.01502 A17 2.16207 0.00274 -0.00278 -0.01321 -0.01582 2.14625 A18 2.08087 -0.00168 0.01448 -0.04674 -0.03246 2.04841 A19 2.03988 -0.00105 -0.01157 0.06039 0.04864 2.08852 A20 2.10184 -0.00062 -0.00834 0.02802 0.01892 2.12076 A21 2.05851 0.00014 0.00528 0.00062 0.00550 2.06401 A22 2.12212 0.00059 0.00327 -0.02656 -0.02401 2.09811 A23 1.96248 0.00046 -0.00410 0.01628 0.01213 1.97461 A24 2.21308 0.00235 0.00554 -0.01381 -0.00832 2.20475 A25 2.10753 -0.00281 -0.00143 -0.00247 -0.00379 2.10373 A26 2.10590 0.00085 -0.00227 0.00203 -0.00029 2.10561 A27 2.14764 0.00098 0.00619 -0.01346 -0.00726 2.14038 A28 2.02964 -0.00183 -0.00392 0.01142 0.00751 2.03715 A29 2.14399 -0.00304 0.00129 -0.01395 -0.01270 2.13129 A30 1.99760 0.00325 0.00140 0.01830 0.01972 2.01733 A31 2.14153 -0.00021 -0.00269 -0.00439 -0.00705 2.13448 A32 2.12101 -0.00041 0.00762 -0.04239 -0.03492 2.08609 A33 2.11974 -0.00382 -0.01039 0.03842 0.02788 2.14763 A34 2.04224 0.00424 0.00283 0.00421 0.00723 2.04946 A35 1.94602 0.00304 0.00701 0.00383 0.01077 1.95679 A36 1.97591 -0.00058 0.00495 -0.01845 -0.01344 1.96247 A37 1.89530 0.00266 -0.00118 0.01884 0.01756 1.91287 A38 1.92634 -0.00295 -0.00238 -0.01531 -0.01763 1.90872 A39 1.85699 -0.00152 -0.00386 0.00619 0.00210 1.85909 A40 1.85687 -0.00078 -0.00594 0.00749 0.00159 1.85846 A41 2.17608 -0.00984 -0.01120 -0.00428 -0.01564 2.16044 A42 2.09476 0.00053 0.00758 -0.01839 -0.01089 2.08388 A43 2.01189 0.00934 0.00366 0.02337 0.02696 2.03885 A44 2.01730 0.00886 0.01056 0.00683 0.01720 2.03450 A45 1.90574 0.03579 0.03713 -0.00170 0.03552 1.94127 A46 2.36001 -0.04465 -0.04768 -0.00506 -0.05264 2.30737 A47 2.10755 0.00380 0.00081 -0.00033 0.00045 2.10800 A48 2.23514 -0.03146 -0.02685 -0.00887 -0.03572 2.19942 A49 1.94042 0.02766 0.02605 0.00928 0.03533 1.97575 A50 2.10961 -0.00704 -0.00539 -0.00115 -0.00631 2.10329 A51 2.10155 0.00405 0.00091 0.00184 0.00256 2.10412 A52 2.07160 0.00299 0.00456 -0.00026 0.00411 2.07572 A53 2.11251 0.00001 0.00268 -0.00414 -0.00200 2.11051 A54 2.11569 -0.00502 -0.00332 0.00996 0.00553 2.12122 A55 2.05034 0.00535 0.00150 0.00054 0.00092 2.05126 A56 2.13313 -0.03903 -0.04436 0.02099 -0.02340 2.10973 A57 2.07908 0.01134 0.02408 -0.05270 -0.02865 2.05043 A58 2.07085 0.02768 0.02031 0.03146 0.05174 2.12258 A59 2.13184 -0.01385 -0.01191 -0.02725 -0.03910 2.09274 A60 2.09429 0.02183 0.01597 0.04665 0.06267 2.15696 A61 2.05436 -0.00807 -0.00348 -0.02051 -0.02394 2.03041 A62 1.84232 -0.02021 -0.02059 0.00249 -0.01796 1.82436 A63 1.87057 0.01006 0.00790 0.04697 0.05475 1.92532 A64 1.84658 0.00652 0.00558 0.00933 0.01465 1.86123 A65 1.87214 0.00222 0.00171 -0.01305 -0.01137 1.86078 A66 1.86686 0.00295 0.00278 -0.01345 -0.01077 1.85609 A67 2.14502 -0.00504 -0.00148 -0.02808 -0.03042 2.11459 A68 1.99800 -0.00082 -0.01183 -0.02723 -0.03865 1.95935 A69 2.03024 0.00210 -0.01224 0.01714 0.00448 2.03472 A70 2.04806 0.00089 -0.00500 -0.00668 -0.01143 2.03664 A71 1.89428 0.00104 -0.00030 0.00649 0.00619 1.90047 A72 1.89634 0.00140 -0.00257 0.00502 0.00240 1.89874 A73 2.00044 -0.00470 0.00009 -0.02355 -0.02349 1.97695 A74 1.88603 -0.00039 0.00251 0.00092 0.00340 1.88943 A75 1.87867 0.00167 0.00132 0.00991 0.01126 1.88994 A76 1.90505 0.00116 -0.00083 0.00236 0.00146 1.90651 A77 1.89227 0.00464 -0.00282 0.01104 0.00794 1.90021 A78 2.05583 -0.00784 -0.00567 -0.01644 -0.02208 2.03375 A79 1.81165 0.00192 0.00506 0.01196 0.01695 1.82860 A80 1.92861 0.00247 0.00035 -0.01067 -0.01034 1.91828 A81 1.86615 -0.00222 0.00475 0.00385 0.00849 1.87465 A82 1.89766 0.00123 -0.00046 0.00331 0.00298 1.90064 A83 1.90547 -0.00017 -0.00163 -0.00147 -0.00310 1.90237 A84 1.93762 -0.00087 0.00092 -0.00616 -0.00526 1.93237 A85 1.96973 -0.00006 -0.00193 -0.00311 -0.00505 1.96468 A86 1.88767 0.00039 0.00096 0.00311 0.00406 1.89173 A87 1.86769 0.00010 0.00249 0.00300 0.00548 1.87317 A88 1.89271 0.00069 -0.00063 0.00525 0.00460 1.89731 A89 1.88467 0.00133 0.00188 0.00718 0.00908 1.89375 A90 1.95854 -0.00014 -0.00149 -0.00367 -0.00519 1.95335 A91 1.97433 -0.00217 -0.00125 -0.01096 -0.01223 1.96209 A92 1.87508 -0.00025 0.00188 0.00154 0.00343 1.87851 A93 1.87096 0.00046 0.00080 0.00255 0.00338 1.87434 A94 1.89568 0.00089 -0.00153 0.00425 0.00265 1.89832 D1 3.13397 -0.00077 -0.00097 -0.00309 -0.00408 3.12989 D2 1.06341 -0.00030 -0.00298 -0.00190 -0.00490 1.05852 D3 -1.02829 -0.00045 -0.00324 -0.00325 -0.00651 -1.03480 D4 -1.03717 0.00049 0.00107 0.00189 0.00296 -1.03422 D5 -3.10774 0.00096 -0.00094 0.00308 0.00214 -3.10559 D6 1.08375 0.00081 -0.00120 0.00172 0.00053 1.08428 D7 0.99027 -0.00053 0.00384 -0.00116 0.00268 0.99295 D8 -1.08029 -0.00006 0.00183 0.00003 0.00187 -1.07843 D9 3.11119 -0.00021 0.00157 -0.00132 0.00025 3.11144 D10 -1.03108 0.00002 0.00150 0.00078 0.00227 -1.02881 D11 3.08740 0.00083 -0.00002 0.00911 0.00912 3.09652 D12 1.11219 -0.00000 -0.00441 -0.00373 -0.00816 1.10403 D13 1.54164 0.00015 -0.00100 0.00717 0.00615 1.54779 D14 -1.58426 0.00054 -0.00182 0.00705 0.00526 -1.57900 D15 -2.56303 0.00001 -0.00094 0.00123 0.00020 -2.56283 D16 0.59425 0.00040 -0.00177 0.00111 -0.00068 0.59357 D17 -0.53338 0.00077 0.00020 0.01264 0.01285 -0.52053 D18 2.62390 0.00116 -0.00063 0.01252 0.01197 2.63587 D19 -3.13794 0.00156 -0.00798 0.01073 0.00268 -3.13526 D20 -0.02628 0.00186 0.00045 0.02977 0.02942 0.00314 D21 0.05971 -0.00029 -0.00916 -0.02204 -0.03102 0.02869 D22 -3.11181 0.00001 -0.00073 -0.00300 -0.00428 -3.11609 D23 -3.11218 -0.00061 0.00138 -0.01331 -0.01246 -3.12464 D24 0.01772 -0.00117 0.00216 -0.01718 -0.01535 0.00237 D25 -0.02657 0.00087 0.00302 0.01786 0.02078 -0.00579 D26 3.10334 0.00031 0.00381 0.01399 0.01789 3.12123 D27 3.04860 0.00283 0.01706 0.06896 0.08681 3.13541 D28 -0.05280 -0.00021 0.00866 0.01168 0.01995 -0.03285 D29 -0.06371 0.00255 0.00873 0.05199 0.06078 -0.00293 D30 3.11807 -0.00049 0.00033 -0.00528 -0.00607 3.11200 D31 -0.95480 -0.00310 0.05436 0.12124 0.17546 -0.77934 D32 2.16489 -0.00265 0.06402 0.13495 0.19882 2.36372 D33 2.15894 -0.00275 0.06223 0.13786 0.20024 2.35917 D34 -1.00456 -0.00230 0.07189 0.15157 0.22360 -0.78095 D35 -3.11787 0.00078 -0.00246 0.00631 0.00361 -3.11426 D36 0.00910 0.00046 -0.00163 0.00629 0.00438 0.01348 D37 0.06441 -0.00227 -0.01085 -0.05300 -0.06339 0.00102 D38 -3.09180 -0.00259 -0.01002 -0.05302 -0.06262 3.12876 D39 -3.13634 -0.00048 -0.00322 -0.00968 -0.01271 3.13414 D40 0.00715 0.00002 -0.00198 -0.00319 -0.00510 0.00205 D41 0.02212 -0.00009 -0.00409 -0.00995 -0.01377 0.00835 D42 -3.11757 0.00042 -0.00285 -0.00346 -0.00617 -3.12374 D43 -0.01254 -0.00060 0.00331 -0.00304 0.00039 -0.01215 D44 -3.14149 -0.00001 0.00244 0.00100 0.00331 -3.13819 D45 3.12727 -0.00107 0.00218 -0.00914 -0.00679 3.12048 D46 -0.00168 -0.00048 0.00131 -0.00509 -0.00387 -0.00556 D47 0.85713 -0.00228 0.00771 -0.01781 -0.01017 0.84696 D48 -1.32749 -0.00032 0.00110 0.01411 0.01527 -1.31223 D49 2.89763 -0.00076 0.00631 0.00349 0.00995 2.90759 D50 -2.28264 -0.00180 0.00890 -0.01158 -0.00284 -2.28548 D51 1.81592 0.00017 0.00229 0.02035 0.02260 1.83852 D52 -0.24213 -0.00027 0.00750 0.00973 0.01728 -0.22485 D53 -3.11765 -0.00060 0.00119 -0.01423 -0.01338 -3.13103 D54 -0.01005 0.00059 0.00265 0.01242 0.01455 0.00450 D55 0.04491 -0.00094 -0.00809 -0.02781 -0.03574 0.00917 D56 -3.13067 0.00026 -0.00663 -0.00116 -0.00781 -3.13848 D57 3.11661 -0.00024 -0.00065 0.00565 0.00442 3.12103 D58 -0.13096 0.00385 0.01117 0.07812 0.08904 -0.04192 D59 -0.04594 0.00014 0.00857 0.01818 0.02681 -0.01913 D60 2.98968 0.00423 0.02039 0.09064 0.11143 3.10111 D61 -0.01190 0.00072 0.00201 0.01344 0.01542 0.00352 D62 3.11522 0.00004 0.00284 0.01768 0.02067 3.13589 D63 -3.12095 -0.00029 0.00053 -0.01137 -0.01121 -3.13216 D64 0.00617 -0.00097 0.00136 -0.00714 -0.00596 0.00021 D65 -0.02076 0.00013 0.00360 0.01030 0.01391 -0.00685 D66 3.13489 -0.00038 0.00202 0.00221 0.00443 3.13932 D67 3.14023 -0.00008 0.00163 0.00454 0.00611 -3.13685 D68 0.01270 -0.00058 0.00006 -0.00355 -0.00337 0.00933 D69 -3.11604 0.00003 0.00466 0.02285 0.02730 -3.08875 D70 0.00832 -0.00062 0.00721 0.00578 0.01312 0.02144 D71 0.00702 0.00007 0.00641 0.02842 0.03470 0.04172 D72 3.13139 -0.00058 0.00895 0.01135 0.02052 -3.13128 D73 0.01918 -0.00081 -0.00293 -0.01925 -0.02203 -0.00285 D74 -3.09090 -0.00116 -0.00620 -0.03561 -0.04174 -3.13263 D75 -3.13429 -0.00080 -0.00186 -0.01255 -0.01419 3.13471 D76 0.03882 -0.00115 -0.00513 -0.02891 -0.03390 0.00493 D77 0.01584 0.00051 -0.00352 0.00396 0.00047 0.01631 D78 -3.02362 -0.00283 -0.01472 -0.06646 -0.08115 -3.10476 D79 3.12645 0.00088 -0.00036 0.02008 0.01983 -3.13690 D80 0.08699 -0.00246 -0.01155 -0.05034 -0.06178 0.02521 D81 0.03331 0.00245 0.00102 0.04959 0.05038 0.08369 D82 3.09423 0.00070 0.01177 0.03214 0.04380 3.13803 D83 -3.09113 0.00325 -0.00154 0.06738 0.06595 -3.02518 D84 -0.03021 0.00150 0.00921 0.04993 0.05936 0.02915 D85 2.82180 0.00317 -0.00461 0.06240 0.05782 2.87962 D86 0.83016 0.00554 -0.00032 0.05526 0.05523 0.88539 D87 -1.48612 0.00061 -0.00801 0.05232 0.04412 -1.44200 D88 -0.39694 0.00114 0.00540 0.04523 0.05057 -0.34636 D89 -2.38857 0.00352 0.00969 0.03809 0.04798 -2.34059 D90 1.57833 -0.00141 0.00201 0.03514 0.03687 1.61520 D91 1.08505 0.00074 -0.00930 0.00073 -0.00865 1.07641 D92 -1.39384 -0.00258 0.02814 0.02679 0.05510 -1.33874 D93 3.07560 0.00378 -0.00905 0.04951 0.04012 3.11572 D94 0.59670 0.00047 0.02839 0.07557 0.10387 0.70057 D95 -0.87600 0.00110 -0.00768 -0.00518 -0.01283 -0.88883 D96 2.92828 -0.00222 0.02976 0.02088 0.05092 2.97921 D97 2.89396 -0.00223 0.02505 0.01120 0.03589 2.92985 D98 0.84709 -0.00311 0.02364 0.00375 0.02703 0.87412 D99 -1.28884 -0.00243 0.02658 0.01314 0.03931 -1.24953 D100 -0.91741 0.00159 -0.01623 -0.00579 -0.02162 -0.93904 D101 -2.96428 0.00071 -0.01764 -0.01324 -0.03048 -2.99477 D102 1.18297 0.00139 -0.01470 -0.00385 -0.01821 1.16477 D103 -2.78483 0.00288 -0.03365 -0.02751 -0.06151 -2.84634 D104 1.29306 0.00156 -0.02725 -0.00948 -0.03699 1.25606 D105 -0.80501 0.00318 -0.02707 -0.01299 -0.04024 -0.84525 D106 1.03882 0.00011 0.00813 0.00687 0.01517 1.05400 D107 -1.16648 -0.00121 0.01453 0.02490 0.03969 -1.12678 D108 3.01865 0.00041 0.01471 0.02139 0.03645 3.05509 D109 3.00027 0.00212 0.00799 0.01094 0.01899 3.01926 D110 0.92079 0.00229 0.00728 0.01181 0.01914 0.93992 D111 -1.20835 0.00208 0.00881 0.01175 0.02061 -1.18774 D112 -1.00564 -0.00267 -0.00125 -0.01009 -0.01136 -1.01700 D113 -3.08513 -0.00250 -0.00197 -0.00922 -0.01121 -3.09633 D114 1.06892 -0.00271 -0.00044 -0.00927 -0.00974 1.05919 D115 1.05679 -0.00115 0.00121 -0.00968 -0.00850 1.04829 D116 -1.02270 -0.00098 0.00050 -0.00881 -0.00835 -1.03104 D117 3.13135 -0.00118 0.00203 -0.00887 -0.00688 3.12448 D118 -3.10498 0.00128 -0.00182 -0.00470 -0.00642 -3.11140 D119 1.11491 0.00083 -0.00446 -0.00901 -0.01336 1.10155 D120 -1.03739 0.00143 -0.00033 -0.00337 -0.00364 -1.04103 D121 0.99069 -0.00096 0.00639 0.00320 0.00951 1.00020 D122 -1.07261 -0.00142 0.00375 -0.00111 0.00257 -1.07004 D123 3.05827 -0.00081 0.00788 0.00453 0.01229 3.07057 D124 -1.05237 -0.00042 0.00070 0.00268 0.00340 -1.04897 D125 -3.11567 -0.00088 -0.00194 -0.00163 -0.00354 -3.11921 D126 1.01521 -0.00028 0.00219 0.00401 0.00618 1.02139 Item Value Threshold Converged? Maximum Force 0.044654 0.000450 NO RMS Force 0.007012 0.000300 NO Maximum Displacement 1.174457 0.001800 NO RMS Displacement 0.302948 0.001200 NO Predicted change in Energy=-6.979972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.647365 1.022053 1.122561 2 6 0 -6.305802 2.053132 0.212628 3 8 0 -6.555295 0.116104 1.663605 4 8 0 -1.526377 -1.527184 -1.467811 5 6 0 -2.448555 -1.007725 -0.905138 6 7 0 -2.299344 0.201909 -0.221500 7 6 0 -3.352975 0.831492 0.451882 8 8 0 -3.193792 1.867962 1.036447 9 7 0 -4.609815 0.242437 0.403194 10 6 0 -4.807081 -0.963172 -0.292336 11 6 0 -3.794192 -1.564012 -0.906285 12 1 0 -5.124529 1.529841 1.915733 13 1 0 -5.560509 2.740478 -0.172860 14 1 0 -7.032234 2.627620 0.782850 15 6 0 -0.992394 0.805178 -0.221658 16 6 0 -6.180107 -1.644396 -0.396597 17 1 0 -3.914481 -2.476637 -1.443454 18 1 0 -6.815848 1.574684 -0.614290 19 1 0 -7.213875 0.588552 2.167416 20 9 0 -7.134525 -0.793562 -0.758363 21 9 0 -6.531890 -2.245796 0.727333 22 9 0 -6.139836 -2.591344 -1.336186 23 6 0 0.110281 0.026734 0.010220 24 6 0 1.429628 0.525138 0.042612 25 6 0 1.584635 1.893124 -0.173537 26 6 0 0.477592 2.707884 -0.416193 27 6 0 -0.780786 2.176550 -0.449460 28 1 0 -0.013936 -1.019955 0.184259 29 6 0 2.433540 -0.587309 0.331173 30 17 0 3.096339 2.765893 -0.183837 31 1 0 0.601502 3.756711 -0.589843 32 9 0 -1.779345 2.991829 -0.725551 33 7 0 3.784913 -0.308237 0.469401 34 8 0 2.004371 -1.698726 0.465334 35 1 0 4.098642 0.627936 0.451641 36 16 0 4.960328 -1.491003 0.795530 37 7 0 6.408560 -0.745645 0.454063 38 8 0 4.834618 -2.587502 -0.126750 39 8 0 4.942301 -1.709046 2.220308 40 6 0 6.647754 0.424834 1.309952 41 6 0 6.765495 -0.603904 -0.997821 42 1 0 7.675849 0.735675 1.197829 43 1 0 6.490528 0.140291 2.340829 44 1 0 6.007577 1.270433 1.070098 45 6 0 8.263329 -0.301789 -1.112825 46 6 0 5.962845 0.423240 -1.802551 47 1 0 6.600368 -1.584771 -1.419047 48 1 0 8.548669 -0.321912 -2.160684 49 1 0 8.847382 -1.048778 -0.584492 50 1 0 8.521325 0.679245 -0.726321 51 1 0 6.304106 0.396484 -2.833225 52 1 0 6.111617 1.434578 -1.432602 53 1 0 4.903343 0.206828 -1.807145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2638711 0.0414904 0.0382892 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4197.1058782361 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.25D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 -0.004950 0.001573 -0.000335 Ang= -0.60 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.31821454 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005311404 -0.003508700 0.001299506 2 6 -0.001838496 0.000230271 0.000144158 3 8 0.007031100 0.002509994 -0.000282225 4 8 0.008842477 -0.012799170 0.003751965 5 6 -0.011916509 0.009573175 0.002918850 6 7 0.006092731 -0.002691305 0.003466427 7 6 0.010344887 0.006621673 -0.000170720 8 8 -0.016310362 -0.003791712 -0.005553392 9 7 -0.011025071 -0.003863846 -0.002227209 10 6 0.005422406 0.002779455 0.001247998 11 6 0.003289224 -0.001366429 -0.000780026 12 1 -0.002678551 -0.000278979 0.000983514 13 1 0.000416617 -0.001426228 -0.000780392 14 1 -0.000744323 0.000687639 0.000091364 15 6 0.017118793 0.001262799 0.006901206 16 6 0.000507603 -0.009511973 -0.000494943 17 1 -0.001062073 -0.000562237 0.000393295 18 1 0.001517627 0.000559394 -0.000751374 19 1 -0.006881605 0.003971598 0.000438234 20 9 -0.009708327 0.003689915 -0.009508507 21 9 -0.005863033 0.007311814 0.011819437 22 9 0.014483181 0.003212101 -0.003499125 23 6 0.002380340 0.008590657 -0.008558992 24 6 0.000433278 -0.001839654 0.002389356 25 6 0.003284182 -0.007142257 0.004962413 26 6 -0.005244469 0.005905602 -0.006719287 27 6 -0.007759900 -0.014148115 -0.000823000 28 1 0.002043228 0.002587716 0.000585026 29 6 -0.005761804 -0.012192276 -0.010363303 30 17 -0.005135545 0.000347445 -0.005275527 31 1 0.000612735 0.000236022 0.000506356 32 9 -0.007535948 0.004162556 -0.000125669 33 7 -0.011067701 -0.009864915 0.006639435 34 8 0.005636330 0.020924760 0.001117500 35 1 0.005389995 0.004747106 0.001716817 36 16 -0.020516344 -0.001720936 -0.028313742 37 7 0.017099360 -0.013267421 0.023617035 38 8 0.030787894 0.003841399 -0.001624082 39 8 -0.011367331 0.003054168 0.025165894 40 6 -0.002087187 0.002534390 -0.006677737 41 6 -0.003787704 0.003610556 -0.006415477 42 1 0.000150142 -0.001961068 -0.000327824 43 1 -0.000262144 0.001043780 0.002305759 44 1 0.000119974 0.001948165 -0.000306828 45 6 -0.002208521 -0.001522661 -0.002476714 46 6 0.001007182 -0.001078080 -0.001432770 47 1 0.001880851 -0.000547031 0.000318345 48 1 0.000255989 -0.000750073 -0.001421147 49 1 0.001051944 0.000285827 0.000878700 50 1 -0.001612479 -0.000290103 0.001105511 51 1 0.001217882 -0.000203980 -0.000778657 52 1 -0.000697562 -0.000350646 0.000320052 53 1 -0.000656366 0.000449818 0.000604516 ------------------------------------------------------------------- Cartesian Forces: Max 0.030787894 RMS 0.007303037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029929146 RMS 0.005522730 Search for a local minimum. Step number 5 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.35D-03 DEPred=-6.98D-03 R=-3.37D-01 Trust test=-3.37D-01 RLast= 6.00D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00452 0.00563 0.00584 0.00665 0.00696 Eigenvalues --- 0.00866 0.01098 0.01128 0.01161 0.01197 Eigenvalues --- 0.01218 0.01253 0.01369 0.01377 0.01402 Eigenvalues --- 0.01414 0.01435 0.01453 0.01567 0.01639 Eigenvalues --- 0.01703 0.01913 0.01996 0.02071 0.02096 Eigenvalues --- 0.02158 0.02356 0.02475 0.02564 0.03478 Eigenvalues --- 0.04644 0.04851 0.05116 0.05191 0.05283 Eigenvalues --- 0.05462 0.05658 0.05679 0.05684 0.05828 Eigenvalues --- 0.06897 0.07468 0.08144 0.10008 0.10337 Eigenvalues --- 0.11017 0.11218 0.13547 0.15866 0.15973 Eigenvalues --- 0.15987 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16031 0.16148 Eigenvalues --- 0.16975 0.17913 0.18803 0.19087 0.19410 Eigenvalues --- 0.20061 0.20270 0.22203 0.22829 0.23099 Eigenvalues --- 0.23478 0.23957 0.24829 0.24990 0.24994 Eigenvalues --- 0.24995 0.24997 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25616 0.27358 0.27818 0.27878 Eigenvalues --- 0.28042 0.28953 0.29455 0.30155 0.31665 Eigenvalues --- 0.31787 0.32874 0.33054 0.33385 0.33689 Eigenvalues --- 0.33712 0.33771 0.33792 0.33798 0.33813 Eigenvalues --- 0.33829 0.33869 0.33878 0.33904 0.33989 Eigenvalues --- 0.34000 0.34013 0.34036 0.34185 0.34563 Eigenvalues --- 0.35046 0.35617 0.37048 0.37388 0.38565 Eigenvalues --- 0.39001 0.39336 0.40696 0.41639 0.42259 Eigenvalues --- 0.43504 0.45314 0.47870 0.48990 0.49444 Eigenvalues --- 0.49757 0.52013 0.54502 0.55103 0.56946 Eigenvalues --- 0.57381 0.58426 0.59420 0.71346 0.76808 Eigenvalues --- 0.88716 0.89383 0.93407 RFO step: Lambda=-2.91243186D-02 EMin= 2.29978248D-03 Quartic linear search produced a step of -0.54523. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.26260829 RMS(Int)= 0.02622938 Iteration 2 RMS(Cart)= 0.17595464 RMS(Int)= 0.00442917 Iteration 3 RMS(Cart)= 0.00942167 RMS(Int)= 0.00046411 Iteration 4 RMS(Cart)= 0.00002342 RMS(Int)= 0.00046403 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88122 -0.00144 -0.00321 -0.00014 -0.00335 2.87788 R2 2.63060 -0.00608 -0.01118 0.00461 -0.00657 2.62402 R3 2.80406 0.00065 -0.00167 0.00497 0.00330 2.80736 R4 2.03558 -0.00240 -0.00694 0.00462 -0.00232 2.03327 R5 2.04973 -0.00153 -0.00471 0.00320 -0.00151 2.04822 R6 2.05528 -0.00097 -0.00359 0.00284 -0.00074 2.05454 R7 2.04654 -0.00168 -0.00338 0.00095 -0.00243 2.04411 R8 1.80344 -0.00793 -0.01331 0.00630 -0.00701 1.79642 R9 2.26519 -0.01483 -0.01392 0.00490 -0.00902 2.25617 R10 2.64078 0.00378 -0.00134 0.00465 0.00330 2.64408 R11 2.75161 -0.00209 0.00305 -0.00636 -0.00336 2.74825 R12 2.64559 -0.00982 -0.00692 -0.01030 -0.01717 2.62842 R13 2.72019 -0.00057 -0.01100 0.00664 -0.00436 2.71583 R14 2.26871 -0.01582 -0.01130 0.00153 -0.00978 2.25894 R15 2.62461 -0.00243 -0.00088 -0.00395 -0.00477 2.61984 R16 2.65651 -0.00785 -0.02438 0.01871 -0.00567 2.65084 R17 2.50977 -0.00402 -0.00103 -0.00287 -0.00395 2.50582 R18 2.90314 -0.00482 -0.00480 -0.00201 -0.00681 2.89633 R19 2.01405 0.00123 0.00182 0.00002 0.00184 2.01589 R20 2.58805 0.00746 0.00616 0.00308 0.00923 2.59728 R21 2.65729 -0.01225 -0.03259 0.01647 -0.01616 2.64113 R22 2.51107 -0.01393 -0.02017 0.00708 -0.01309 2.49797 R23 2.49891 -0.01461 -0.02162 0.00675 -0.01488 2.48403 R24 2.52203 -0.01520 -0.02152 0.00717 -0.01435 2.50768 R25 2.66588 -0.00708 -0.01222 0.00047 -0.01173 2.65415 R26 2.01881 -0.00309 -0.00146 -0.00171 -0.00317 2.01563 R27 2.63353 -0.01188 0.00168 -0.01923 -0.01752 2.61601 R28 2.88370 -0.00595 0.01129 -0.03181 -0.02052 2.86318 R29 2.63768 -0.00999 -0.01545 0.00073 -0.01471 2.62298 R30 3.29868 0.00014 0.00103 0.00105 0.00208 3.30076 R31 2.58204 0.00352 0.00339 0.00447 0.00784 2.58988 R32 2.02258 0.00079 0.00272 -0.00213 0.00058 2.02316 R33 2.49131 -0.00616 -0.00876 0.00520 -0.00355 2.48775 R34 2.62066 -0.01428 -0.01480 0.00075 -0.01404 2.60662 R35 2.26565 -0.01909 -0.01667 0.00619 -0.01048 2.25517 R36 1.86611 0.00734 0.00536 0.00576 0.01112 1.87723 R37 3.21081 -0.01136 -0.02521 0.01750 -0.00771 3.20310 R38 3.14487 -0.00975 -0.01977 -0.00193 -0.02170 3.12317 R39 2.71800 -0.02993 -0.04296 0.02700 -0.01596 2.70204 R40 2.72400 -0.02750 -0.03980 0.02550 -0.01430 2.70970 R41 2.77718 0.00059 0.00169 -0.00424 -0.00255 2.77463 R42 2.83803 -0.00543 -0.01087 -0.00029 -0.01115 2.82687 R43 2.04071 -0.00190 -0.00645 0.00498 -0.00148 2.03923 R44 2.04265 -0.00247 -0.00632 0.00380 -0.00252 2.04012 R45 2.05485 -0.00042 -0.00529 0.00721 0.00192 2.05677 R46 2.89567 -0.00137 -0.00261 0.00008 -0.00253 2.89314 R47 2.89496 -0.00071 -0.00291 0.00097 -0.00194 2.89302 R48 2.04125 -0.00142 -0.00529 0.00390 -0.00139 2.03987 R49 2.05262 -0.00144 -0.00438 0.00301 -0.00137 2.05126 R50 2.05124 -0.00123 -0.00405 0.00281 -0.00124 2.05000 R51 2.05135 -0.00153 -0.00536 0.00444 -0.00092 2.05044 R52 2.05230 -0.00135 -0.00447 0.00328 -0.00118 2.05112 R53 2.05433 -0.00076 -0.00378 0.00402 0.00023 2.05457 R54 2.04353 -0.00034 -0.00254 0.00336 0.00083 2.04436 A1 1.97187 0.00125 0.00450 0.00094 0.00541 1.97728 A2 1.94759 0.00102 0.00546 -0.00365 0.00179 1.94938 A3 1.90738 0.00012 0.00255 -0.00086 0.00169 1.90907 A4 1.87816 -0.00123 -0.00854 0.00721 -0.00131 1.87685 A5 1.91471 -0.00032 -0.00101 0.00011 -0.00086 1.91385 A6 1.83927 -0.00103 -0.00379 -0.00400 -0.00775 1.83153 A7 1.92187 -0.00027 0.00198 -0.00360 -0.00163 1.92025 A8 1.91002 0.00000 0.00053 -0.00201 -0.00148 1.90854 A9 1.93940 0.00082 0.00116 0.00340 0.00456 1.94396 A10 1.88656 -0.00029 -0.00160 -0.00124 -0.00285 1.88371 A11 1.90943 0.00008 -0.00063 0.00288 0.00225 1.91168 A12 1.89559 -0.00037 -0.00157 0.00050 -0.00107 1.89452 A13 1.91038 -0.00058 0.00317 -0.00255 0.00062 1.91100 A14 2.12071 0.00800 0.01517 -0.00506 0.01017 2.13087 A15 2.14723 -0.00495 -0.00047 -0.00446 -0.00488 2.14235 A16 2.01502 -0.00308 -0.01536 0.00943 -0.00598 2.00904 A17 2.14625 -0.00069 0.00863 -0.00572 0.00292 2.14917 A18 2.04841 0.01218 0.01770 0.00499 0.02261 2.07102 A19 2.08852 -0.01149 -0.02652 0.00070 -0.02589 2.06263 A20 2.12076 -0.00594 -0.01032 -0.00204 -0.01280 2.10796 A21 2.06401 0.00248 -0.00300 0.00666 0.00341 2.06742 A22 2.09811 0.00355 0.01309 -0.00382 0.00882 2.10693 A23 1.97461 -0.00490 -0.00661 -0.00322 -0.00987 1.96473 A24 2.20475 0.00545 0.00454 0.00939 0.01388 2.21863 A25 2.10373 -0.00055 0.00207 -0.00620 -0.00404 2.09969 A26 2.10561 0.00054 0.00016 0.00234 0.00245 2.10807 A27 2.14038 0.00588 0.00396 0.00855 0.01252 2.15290 A28 2.03715 -0.00642 -0.00410 -0.01086 -0.01494 2.02221 A29 2.13129 0.00128 0.00693 -0.00682 0.00000 2.13129 A30 2.01733 -0.00049 -0.01075 0.01282 0.00212 2.01945 A31 2.13448 -0.00079 0.00385 -0.00605 -0.00215 2.13233 A32 2.08609 0.00750 0.01904 -0.00529 0.01375 2.09985 A33 2.14763 -0.00528 -0.01520 -0.00147 -0.01666 2.13096 A34 2.04946 -0.00222 -0.00394 0.00677 0.00272 2.05219 A35 1.95679 0.00216 -0.00587 0.01314 0.00730 1.96410 A36 1.96247 0.00367 0.00733 0.00114 0.00842 1.97090 A37 1.91287 -0.00335 -0.00958 0.00358 -0.00593 1.90693 A38 1.90872 0.00006 0.00961 -0.00972 -0.00016 1.90856 A39 1.85909 -0.00140 -0.00115 -0.00514 -0.00615 1.85294 A40 1.85846 -0.00163 -0.00087 -0.00420 -0.00508 1.85338 A41 2.16044 -0.00270 0.00853 -0.02361 -0.01507 2.14537 A42 2.08388 0.00254 0.00593 -0.00109 0.00487 2.08875 A43 2.03885 0.00015 -0.01470 0.02470 0.01002 2.04887 A44 2.03450 0.00273 -0.00938 0.02061 0.01128 2.04578 A45 1.94127 0.01780 -0.01937 0.09033 0.07092 2.01219 A46 2.30737 -0.02053 0.02870 -0.11098 -0.08230 2.22508 A47 2.10800 0.00249 -0.00025 0.00715 0.00695 2.11495 A48 2.19942 -0.01340 0.01948 -0.07565 -0.05619 2.14323 A49 1.97575 0.01090 -0.01926 0.06849 0.04920 2.02495 A50 2.10329 -0.00211 0.00344 -0.01577 -0.01236 2.09093 A51 2.10412 0.00129 -0.00140 0.00928 0.00789 2.11201 A52 2.07572 0.00082 -0.00224 0.00644 0.00419 2.07991 A53 2.11051 0.00181 0.00109 0.00474 0.00582 2.11633 A54 2.12122 0.00011 -0.00301 -0.00448 -0.00739 2.11383 A55 2.05126 -0.00198 -0.00050 -0.00047 -0.00085 2.05041 A56 2.10973 -0.01738 0.01276 -0.08697 -0.07421 2.03552 A57 2.05043 0.02027 0.01562 0.03733 0.05295 2.10338 A58 2.12258 -0.00287 -0.02821 0.04975 0.02154 2.14413 A59 2.09274 0.00238 0.02132 -0.03169 -0.01058 2.08216 A60 2.15696 -0.00523 -0.03417 0.04453 0.01015 2.16711 A61 2.03041 0.00273 0.01305 -0.01584 -0.00300 2.02741 A62 1.82436 -0.00350 0.00979 -0.03657 -0.02683 1.79754 A63 1.92532 -0.00774 -0.02985 0.01263 -0.01702 1.90830 A64 1.86123 -0.00002 -0.00799 0.01240 0.00476 1.86599 A65 1.86078 0.00634 0.00620 0.01267 0.01845 1.87923 A66 1.85609 0.00446 0.00587 0.01463 0.02042 1.87651 A67 2.11459 0.00031 0.01659 -0.02008 -0.00334 2.11126 A68 1.95935 0.00558 0.02107 0.02699 0.04400 2.00336 A69 2.03472 -0.00206 -0.00245 0.03189 0.02510 2.05982 A70 2.03664 0.00065 0.00623 0.02783 0.02973 2.06636 A71 1.90047 -0.00057 -0.00337 0.00234 -0.00103 1.89944 A72 1.89874 0.00056 -0.00131 0.00589 0.00462 1.90335 A73 1.97695 0.00172 0.01281 -0.01365 -0.00083 1.97612 A74 1.88943 -0.00040 -0.00186 -0.00058 -0.00242 1.88701 A75 1.88994 -0.00093 -0.00614 0.00412 -0.00203 1.88790 A76 1.90651 -0.00047 -0.00079 0.00228 0.00153 1.90803 A77 1.90021 -0.00045 -0.00433 0.01304 0.00890 1.90911 A78 2.03375 -0.00098 0.01204 -0.02081 -0.00891 2.02484 A79 1.82860 -0.00016 -0.00924 0.00529 -0.00392 1.82468 A80 1.91828 0.00254 0.00564 0.00876 0.01445 1.93273 A81 1.87465 -0.00111 -0.00463 -0.00674 -0.01128 1.86336 A82 1.90064 -0.00005 -0.00162 0.00067 -0.00103 1.89961 A83 1.90237 -0.00025 0.00169 -0.00284 -0.00114 1.90123 A84 1.93237 0.00051 0.00287 -0.00228 0.00059 1.93296 A85 1.96468 0.00046 0.00275 -0.00069 0.00207 1.96675 A86 1.89173 -0.00024 -0.00221 0.00129 -0.00092 1.89081 A87 1.87317 -0.00029 -0.00299 0.00107 -0.00192 1.87126 A88 1.89731 -0.00024 -0.00251 0.00363 0.00113 1.89844 A89 1.89375 0.00006 -0.00495 0.00587 0.00091 1.89466 A90 1.95335 0.00038 0.00283 -0.00127 0.00158 1.95493 A91 1.96209 0.00052 0.00667 -0.00719 -0.00051 1.96159 A92 1.87851 -0.00046 -0.00187 -0.00118 -0.00306 1.87545 A93 1.87434 -0.00041 -0.00184 0.00064 -0.00122 1.87312 A94 1.89832 -0.00017 -0.00144 0.00343 0.00202 1.90035 D1 3.12989 -0.00018 0.00222 -0.00535 -0.00312 3.12677 D2 1.05852 0.00034 0.00267 -0.00044 0.00223 1.06075 D3 -1.03480 0.00028 0.00355 -0.00190 0.00166 -1.03314 D4 -1.03422 -0.00012 -0.00161 0.00204 0.00043 -1.03379 D5 -3.10559 0.00040 -0.00117 0.00695 0.00578 -3.09981 D6 1.08428 0.00034 -0.00029 0.00549 0.00521 1.08948 D7 0.99295 -0.00071 -0.00146 -0.00551 -0.00698 0.98597 D8 -1.07843 -0.00019 -0.00102 -0.00060 -0.00162 -1.08005 D9 3.11144 -0.00025 -0.00014 -0.00206 -0.00220 3.10924 D10 -1.02881 0.00044 -0.00124 0.00714 0.00592 -1.02289 D11 3.09652 -0.00081 -0.00497 0.00597 0.00098 3.09749 D12 1.10403 0.00123 0.00445 0.00676 0.01122 1.11525 D13 1.54779 0.00003 -0.00335 0.00990 0.00656 1.55434 D14 -1.57900 0.00025 -0.00287 0.01206 0.00917 -1.56983 D15 -2.56283 0.00142 -0.00011 0.01372 0.01365 -2.54918 D16 0.59357 0.00164 0.00037 0.01588 0.01626 0.60983 D17 -0.52053 -0.00004 -0.00701 0.01525 0.00824 -0.51229 D18 2.63587 0.00018 -0.00653 0.01741 0.01085 2.64672 D19 -3.13526 -0.00101 -0.00146 0.01008 0.00867 -3.12659 D20 0.00314 -0.00127 -0.01604 -0.00141 -0.01738 -0.01423 D21 0.02869 0.00065 0.01691 0.01414 0.03111 0.05979 D22 -3.11609 0.00039 0.00233 0.00265 0.00506 -3.11104 D23 -3.12464 0.00056 0.00679 -0.00387 0.00300 -3.12165 D24 0.00237 0.00066 0.00837 -0.00703 0.00139 0.00376 D25 -0.00579 -0.00094 -0.01133 -0.00801 -0.01938 -0.02517 D26 3.12123 -0.00084 -0.00975 -0.01116 -0.02099 3.10024 D27 3.13541 -0.00376 -0.04733 -0.03864 -0.08587 3.04954 D28 -0.03285 0.00038 -0.01088 -0.00396 -0.01470 -0.04755 D29 -0.00293 -0.00353 -0.03314 -0.02690 -0.06003 -0.06295 D30 3.11200 0.00060 0.00331 0.00777 0.01114 3.12314 D31 -0.77934 -0.01202 -0.09566 -0.25985 -0.35554 -1.13488 D32 2.36372 -0.01227 -0.10840 -0.27009 -0.37839 1.98533 D33 2.35917 -0.01225 -0.10918 -0.27096 -0.38023 1.97894 D34 -0.78095 -0.01250 -0.12191 -0.28119 -0.40309 -1.18404 D35 -3.11426 -0.00109 -0.00197 -0.01105 -0.01301 -3.12728 D36 0.01348 -0.00124 -0.00239 -0.01292 -0.01525 -0.00177 D37 0.00102 0.00284 0.03456 0.02319 0.05777 0.05879 D38 3.12876 0.00269 0.03414 0.02132 0.05553 -3.09889 D39 3.13414 0.00077 0.00693 0.01701 0.02395 -3.12509 D40 0.00205 0.00066 0.00278 0.01437 0.01712 0.01917 D41 0.00835 0.00104 0.00751 0.01928 0.02678 0.03513 D42 -3.12374 0.00093 0.00336 0.01663 0.01994 -3.10379 D43 -0.01215 0.00014 -0.00021 -0.00825 -0.00852 -0.02066 D44 -3.13819 0.00003 -0.00180 -0.00504 -0.00684 3.13816 D45 3.12048 0.00031 0.00370 -0.00566 -0.00203 3.11845 D46 -0.00556 0.00020 0.00211 -0.00245 -0.00036 -0.00592 D47 0.84696 0.00150 0.00554 -0.02609 -0.02047 0.82649 D48 -1.31223 -0.00304 -0.00833 -0.02418 -0.03252 -1.34474 D49 2.90759 -0.00109 -0.00543 -0.02200 -0.02749 2.88010 D50 -2.28548 0.00135 0.00155 -0.02870 -0.02707 -2.31255 D51 1.83852 -0.00319 -0.01232 -0.02679 -0.03913 1.79940 D52 -0.22485 -0.00123 -0.00942 -0.02461 -0.03409 -0.25895 D53 -3.13103 0.00037 0.00730 -0.00164 0.00551 -3.12552 D54 0.00450 -0.00042 -0.00793 -0.00182 -0.00982 -0.00532 D55 0.00917 0.00060 0.01948 0.00802 0.02734 0.03651 D56 -3.13848 -0.00019 0.00426 0.00784 0.01201 -3.12647 D57 3.12103 -0.00002 -0.00241 0.00078 -0.00169 3.11934 D58 -0.04192 -0.00346 -0.04855 -0.01131 -0.05990 -0.10181 D59 -0.01913 -0.00027 -0.01462 -0.00925 -0.02396 -0.04308 D60 3.10111 -0.00372 -0.06076 -0.02134 -0.08217 3.01895 D61 0.00352 -0.00042 -0.00841 -0.00195 -0.01038 -0.00687 D62 3.13589 -0.00078 -0.01127 -0.00600 -0.01788 3.11801 D63 -3.13216 0.00034 0.00611 -0.00169 0.00464 -3.12753 D64 0.00021 -0.00002 0.00325 -0.00574 -0.00287 -0.00265 D65 -0.00685 -0.00007 -0.00758 -0.00330 -0.01085 -0.01771 D66 3.13932 0.00005 -0.00242 -0.00160 -0.00419 3.13513 D67 -3.13685 0.00008 -0.00333 0.00022 -0.00340 -3.14025 D68 0.00933 0.00020 0.00184 0.00192 0.00326 0.01259 D69 -3.08875 -0.00108 -0.01488 -0.02093 -0.03580 -3.12454 D70 0.02144 -0.00019 -0.00715 -0.01586 -0.02311 -0.00167 D71 0.04172 -0.00129 -0.01892 -0.02459 -0.04341 -0.00169 D72 -3.13128 -0.00040 -0.01119 -0.01951 -0.03072 3.12119 D73 -0.00285 0.00039 0.01201 0.00206 0.01403 0.01118 D74 -3.13263 0.00097 0.02276 0.00735 0.03017 -3.10247 D75 3.13471 0.00022 0.00774 0.00022 0.00754 -3.14093 D76 0.00493 0.00080 0.01848 0.00551 0.02368 0.02861 D77 0.01631 -0.00017 -0.00025 0.00428 0.00393 0.02024 D78 -3.10476 0.00312 0.04424 0.01595 0.06018 -3.04458 D79 -3.13690 -0.00074 -0.01081 -0.00091 -0.01189 3.13440 D80 0.02521 0.00255 0.03368 0.01077 0.04436 0.06958 D81 0.08369 0.00072 -0.02747 0.03204 0.00458 0.08827 D82 3.13803 -0.00083 -0.02388 -0.01158 -0.03536 3.10268 D83 -3.02518 -0.00062 -0.03596 0.02712 -0.00894 -3.03413 D84 0.02915 -0.00216 -0.03237 -0.01650 -0.04888 -0.01972 D85 2.87962 0.00057 -0.03153 0.04404 0.01269 2.89231 D86 0.88539 -0.00146 -0.03011 0.04280 0.01243 0.89782 D87 -1.44200 0.00404 -0.02406 0.04969 0.02581 -1.41619 D88 -0.34636 -0.00093 -0.02757 0.00097 -0.02649 -0.37285 D89 -2.34059 -0.00295 -0.02616 -0.00027 -0.02675 -2.36734 D90 1.61520 0.00255 -0.02010 0.00662 -0.01336 1.60184 D91 1.07641 0.00425 0.00471 0.03244 0.03750 1.11391 D92 -1.33874 -0.00115 -0.03004 -0.08318 -0.11360 -1.45234 D93 3.11572 -0.00335 -0.02188 0.03531 0.01366 3.12939 D94 0.70057 -0.00875 -0.05663 -0.08031 -0.13744 0.56313 D95 -0.88883 0.00396 0.00699 0.02826 0.03576 -0.85307 D96 2.97921 -0.00144 -0.02776 -0.08736 -0.11534 2.86387 D97 2.92985 -0.00289 -0.01957 -0.07798 -0.09794 2.83192 D98 0.87412 -0.00240 -0.01474 -0.08194 -0.09706 0.77706 D99 -1.24953 -0.00335 -0.02143 -0.07999 -0.10177 -1.35130 D100 -0.93904 0.00131 0.01179 0.03958 0.05174 -0.88730 D101 -2.99477 0.00180 0.01662 0.03563 0.05261 -2.94215 D102 1.16477 0.00085 0.00993 0.03758 0.04790 1.21267 D103 -2.84634 0.00655 0.03354 0.10646 0.14006 -2.70628 D104 1.25606 0.00423 0.02017 0.09947 0.11974 1.37580 D105 -0.84525 0.00500 0.02194 0.10719 0.12911 -0.71614 D106 1.05400 -0.00107 -0.00827 -0.01412 -0.02242 1.03158 D107 -1.12678 -0.00338 -0.02164 -0.02111 -0.04274 -1.16952 D108 3.05509 -0.00262 -0.01987 -0.01338 -0.03337 3.02172 D109 3.01926 -0.00091 -0.01035 -0.00963 -0.02007 2.99918 D110 0.93992 -0.00077 -0.01043 -0.00806 -0.01859 0.92134 D111 -1.18774 -0.00115 -0.01124 -0.01062 -0.02194 -1.20968 D112 -1.01700 -0.00065 0.00619 -0.02045 -0.01417 -1.03117 D113 -3.09633 -0.00051 0.00611 -0.01888 -0.01268 -3.10901 D114 1.05919 -0.00089 0.00531 -0.02143 -0.01604 1.04315 D115 1.04829 0.00005 0.00463 -0.01872 -0.01409 1.03420 D116 -1.03104 0.00019 0.00455 -0.01715 -0.01260 -1.04364 D117 3.12448 -0.00019 0.00375 -0.01971 -0.01595 3.10852 D118 -3.11140 0.00025 0.00350 -0.00187 0.00156 -3.10984 D119 1.10155 0.00055 0.00729 -0.00341 0.00379 1.10534 D120 -1.04103 0.00009 0.00199 -0.00160 0.00033 -1.04071 D121 1.00020 -0.00055 -0.00519 -0.01088 -0.01599 0.98421 D122 -1.07004 -0.00024 -0.00140 -0.01242 -0.01375 -1.08379 D123 3.07057 -0.00070 -0.00670 -0.01061 -0.01722 3.05335 D124 -1.04897 -0.00064 -0.00185 -0.00815 -0.01002 -1.05899 D125 -3.11921 -0.00033 0.00193 -0.00969 -0.00778 -3.12699 D126 1.02139 -0.00079 -0.00337 -0.00789 -0.01125 1.01015 Item Value Threshold Converged? Maximum Force 0.029929 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 1.654620 0.001800 NO RMS Displacement 0.405482 0.001200 NO Predicted change in Energy=-2.675481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.384568 0.778905 1.620461 2 6 0 -6.049023 2.063210 1.142652 3 8 0 -6.291548 -0.185594 2.039112 4 8 0 -1.898018 -1.218021 -2.119129 5 6 0 -2.683954 -0.810638 -1.318023 6 7 0 -2.344896 0.164192 -0.373315 7 6 0 -3.237559 0.641680 0.580501 8 8 0 -2.877944 1.405781 1.426524 9 7 0 -4.540970 0.169775 0.560139 10 6 0 -4.939977 -0.765857 -0.405850 11 6 0 -4.072091 -1.243253 -1.287444 12 1 0 -4.702618 1.006174 2.421074 13 1 0 -5.295004 2.782071 0.843538 14 1 0 -6.620991 2.498050 1.958620 15 6 0 -1.001487 0.674603 -0.361251 16 6 0 -6.372712 -1.297540 -0.522722 17 1 0 -4.350625 -1.957437 -2.029297 18 1 0 -6.718998 1.876022 0.314303 19 1 0 -6.821460 0.163319 2.747025 20 9 0 -7.275681 -0.332872 -0.485230 21 9 0 -6.660305 -2.199078 0.389645 22 9 0 -6.522294 -1.898201 -1.696509 23 6 0 0.051336 -0.150691 -0.045836 24 6 0 1.382663 0.294326 0.000930 25 6 0 1.615810 1.626147 -0.296185 26 6 0 0.576446 2.476910 -0.646215 27 6 0 -0.708231 2.001393 -0.688330 28 1 0 -0.133062 -1.173178 0.195437 29 6 0 2.401898 -0.753827 0.398621 30 17 0 3.211871 2.335352 -0.273070 31 1 0 0.764033 3.497427 -0.909961 32 9 0 -1.642813 2.814892 -1.133126 33 7 0 3.715957 -0.341189 0.473588 34 8 0 2.058272 -1.868912 0.648960 35 1 0 3.931929 0.619690 0.343642 36 16 0 5.000964 -1.338064 0.951128 37 7 0 6.332271 -0.478446 0.481946 38 8 0 4.972596 -2.545974 0.186513 39 8 0 4.992247 -1.371910 2.384616 40 6 0 6.504896 0.810061 1.164415 41 6 0 6.778430 -0.595073 -0.941117 42 1 0 7.524430 1.139035 1.034747 43 1 0 6.327185 0.675959 2.220798 44 1 0 5.846120 1.588651 0.784388 45 6 0 8.273657 -0.279049 -1.032376 46 6 0 5.987402 0.226622 -1.962300 47 1 0 6.666836 -1.642905 -1.175231 48 1 0 8.620772 -0.504948 -2.035742 49 1 0 8.838030 -0.884953 -0.331529 50 1 0 8.492516 0.767001 -0.844759 51 1 0 6.389153 0.028288 -2.950916 52 1 0 6.076537 1.295150 -1.782383 53 1 0 4.938842 -0.038900 -1.981505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2798510 0.0404927 0.0389095 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4209.4991357405 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.21D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.017761 -0.002539 0.005463 Ang= -2.15 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999865 -0.014846 -0.003919 0.005868 Ang= -1.88 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) = -2614.32674094 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.002658866 -0.002496160 -0.000207547 2 6 -0.000812269 -0.000245242 0.000014289 3 8 0.000276179 0.000147345 0.000147312 4 8 0.006065764 -0.001047877 -0.003820687 5 6 -0.005541055 0.008757986 0.007341227 6 7 -0.000358443 -0.002186697 0.004420697 7 6 -0.000951285 0.000549597 -0.011414654 8 8 -0.001101693 0.007018040 0.006253235 9 7 -0.005350362 -0.002352920 0.003090701 10 6 0.004721705 0.001519536 -0.000795500 11 6 0.001171087 -0.001041294 -0.002201946 12 1 -0.001332789 -0.000582787 0.001520737 13 1 0.000218045 -0.000806489 -0.000304323 14 1 -0.000403065 0.000464798 0.000248543 15 6 0.004869063 0.002169249 0.002819765 16 6 0.000886116 -0.006262674 0.001355466 17 1 -0.000102375 0.000491035 0.000372336 18 1 0.000458949 0.000252174 -0.000422438 19 1 -0.003309980 0.001532209 0.001250544 20 9 -0.003170713 0.002461760 -0.004142373 21 9 0.001107371 0.004153151 0.003386061 22 9 0.004685643 0.001559061 -0.002235105 23 6 0.004787873 0.005760509 -0.004197162 24 6 -0.002903277 -0.003736942 -0.001255399 25 6 0.002596700 -0.003882865 0.003395750 26 6 -0.000959302 0.005092781 -0.002531061 27 6 -0.012403071 -0.004661534 -0.000574705 28 1 -0.002551580 -0.001951586 -0.001751733 29 6 -0.000894398 -0.002532684 -0.007596751 30 17 0.018027780 0.003520504 0.022115953 31 1 0.000734415 0.000428129 0.000482246 32 9 0.002778753 -0.006746718 -0.004511740 33 7 -0.016767329 -0.004208366 -0.008349929 34 8 0.004356232 0.006087826 0.005000349 35 1 -0.007156697 -0.001801873 -0.009965684 36 16 -0.006590597 -0.000034375 -0.014768746 37 7 0.006939536 -0.010009882 0.013817569 38 8 0.018004288 0.003413908 0.001901867 39 8 -0.009719844 0.002759258 0.014202016 40 6 -0.002353500 0.000278757 -0.003095751 41 6 -0.002793652 0.000763667 -0.006570905 42 1 -0.000105457 -0.000900843 -0.000434498 43 1 -0.000279837 -0.000001571 0.001111714 44 1 -0.000976675 0.001381237 -0.001375835 45 6 -0.000011663 -0.000882107 -0.001610321 46 6 0.001525619 0.000363031 -0.001234180 47 1 0.001353251 -0.000864414 0.001490794 48 1 0.000243747 -0.000471643 -0.000826833 49 1 0.000730336 0.000076165 0.000750882 50 1 -0.000832876 -0.000066002 0.000416905 51 1 0.000722760 -0.000047979 0.000011931 52 1 -0.000500133 -0.000680351 -0.000276503 53 1 0.000313837 -0.000497838 -0.000446581 ------------------------------------------------------------------- Cartesian Forces: Max 0.022115953 RMS 0.005015538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076257744 RMS 0.009784865 Search for a local minimum. Step number 6 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -6.18D-03 DEPred=-2.68D-02 R= 2.31D-01 Trust test= 2.31D-01 RLast= 5.67D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00452 0.00563 0.00586 0.00679 0.00762 Eigenvalues --- 0.00861 0.01048 0.01096 0.01149 0.01152 Eigenvalues --- 0.01200 0.01219 0.01274 0.01381 0.01402 Eigenvalues --- 0.01416 0.01434 0.01453 0.01585 0.01615 Eigenvalues --- 0.01722 0.01976 0.02018 0.02067 0.02113 Eigenvalues --- 0.02225 0.02354 0.02489 0.02595 0.03396 Eigenvalues --- 0.04654 0.04804 0.05101 0.05178 0.05265 Eigenvalues --- 0.05432 0.05665 0.05677 0.05701 0.05859 Eigenvalues --- 0.06890 0.07453 0.08181 0.10105 0.10432 Eigenvalues --- 0.11048 0.11298 0.13257 0.15865 0.15912 Eigenvalues --- 0.15967 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16015 0.16146 Eigenvalues --- 0.16979 0.17966 0.18841 0.18861 0.20247 Eigenvalues --- 0.21199 0.21616 0.22745 0.22994 0.23399 Eigenvalues --- 0.23574 0.24164 0.24587 0.24938 0.24970 Eigenvalues --- 0.24982 0.24992 0.24995 0.24996 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25359 0.25803 0.27426 0.27819 0.27879 Eigenvalues --- 0.28043 0.28893 0.29500 0.30640 0.31707 Eigenvalues --- 0.32796 0.32943 0.33307 0.33688 0.33698 Eigenvalues --- 0.33717 0.33772 0.33792 0.33800 0.33812 Eigenvalues --- 0.33827 0.33862 0.33877 0.33901 0.33981 Eigenvalues --- 0.34000 0.34012 0.34061 0.34179 0.34566 Eigenvalues --- 0.34979 0.36248 0.37274 0.37894 0.38577 Eigenvalues --- 0.39007 0.39386 0.40804 0.41631 0.42315 Eigenvalues --- 0.43704 0.45702 0.48934 0.49431 0.49750 Eigenvalues --- 0.50834 0.53041 0.54759 0.55201 0.57004 Eigenvalues --- 0.57552 0.59258 0.71339 0.72204 0.88688 Eigenvalues --- 0.89318 0.92820 0.97931 RFO step: Lambda=-2.52887716D-02 EMin= 2.29959176D-03 Quartic linear search produced a step of -0.38841. Iteration 1 RMS(Cart)= 0.19754231 RMS(Int)= 0.00634171 Iteration 2 RMS(Cart)= 0.01832958 RMS(Int)= 0.00042372 Iteration 3 RMS(Cart)= 0.00010552 RMS(Int)= 0.00042220 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87788 -0.00070 -0.00099 -0.00179 -0.00278 2.87510 R2 2.62402 -0.00142 -0.00541 0.00170 -0.00371 2.62031 R3 2.80736 -0.00158 -0.00247 0.00320 0.00073 2.80809 R4 2.03327 -0.00199 -0.00404 0.00080 -0.00325 2.03002 R5 2.04822 -0.00081 -0.00277 0.00129 -0.00148 2.04674 R6 2.05454 -0.00060 -0.00227 0.00122 -0.00104 2.05350 R7 2.04411 -0.00064 -0.00147 0.00002 -0.00145 2.04266 R8 1.79642 -0.00383 -0.00676 0.00116 -0.00560 1.79083 R9 2.25617 -0.00608 -0.00641 -0.00052 -0.00693 2.24923 R10 2.64408 -0.00488 -0.00224 -0.00707 -0.00923 2.63485 R11 2.74825 0.00108 0.00348 0.00022 0.00355 2.75180 R12 2.62842 -0.00645 0.00174 -0.01744 -0.01551 2.61291 R13 2.71583 -0.01085 -0.00614 -0.02145 -0.02759 2.68824 R14 2.25894 -0.00039 -0.00425 0.00304 -0.00122 2.25772 R15 2.61984 0.00047 0.00123 -0.00085 0.00052 2.62036 R16 2.65084 -0.00808 -0.01517 0.00554 -0.00969 2.64115 R17 2.50582 0.00191 0.00080 0.00311 0.00369 2.50952 R18 2.89633 -0.00248 -0.00077 0.00011 -0.00066 2.89566 R19 2.01589 0.00002 0.00058 -0.00016 0.00043 2.01632 R20 2.59728 -0.00571 0.00080 -0.00259 -0.00177 2.59551 R21 2.64113 -0.02311 -0.01694 -0.02927 -0.04602 2.59510 R22 2.49797 -0.00552 -0.00928 0.00097 -0.00831 2.48966 R23 2.48403 -0.00529 -0.00963 -0.00038 -0.01000 2.47403 R24 2.50768 -0.00531 -0.00976 0.00177 -0.00799 2.49969 R25 2.65415 -0.00312 -0.00415 -0.00307 -0.00738 2.64677 R26 2.01563 0.00361 0.00019 0.00505 0.00524 2.02088 R27 2.61601 0.03552 0.00800 0.01914 0.02695 2.64297 R28 2.86318 0.02047 0.01602 0.00508 0.02110 2.88428 R29 2.62298 -0.00021 -0.00530 0.00244 -0.00288 2.62010 R30 3.30076 0.00094 -0.00007 0.00425 0.00418 3.30494 R31 2.58988 -0.00438 -0.00063 0.00330 0.00284 2.59272 R32 2.02316 0.00094 0.00171 -0.00050 0.00121 2.02437 R33 2.48775 -0.00038 -0.00486 0.00534 0.00048 2.48824 R34 2.60662 -0.00695 -0.00509 -0.00220 -0.00729 2.59933 R35 2.25517 -0.00897 -0.00781 0.00043 -0.00738 2.24778 R36 1.87723 -0.01018 -0.00050 -0.00331 -0.00381 1.87342 R37 3.20310 -0.00722 -0.01497 0.00707 -0.00790 3.19520 R38 3.12317 -0.01105 -0.00566 -0.02630 -0.03196 3.09121 R39 2.70204 -0.01809 -0.02440 0.00139 -0.02301 2.67902 R40 2.70970 -0.01742 -0.02280 0.00146 -0.02134 2.68836 R41 2.77463 -0.00302 0.00219 -0.01015 -0.00796 2.76667 R42 2.82687 -0.00651 -0.00341 -0.01464 -0.01805 2.80882 R43 2.03923 -0.00083 -0.00402 0.00249 -0.00153 2.03770 R44 2.04012 -0.00101 -0.00352 0.00195 -0.00157 2.03855 R45 2.05677 -0.00189 -0.00451 0.00336 -0.00115 2.05562 R46 2.89314 -0.00102 -0.00087 -0.00109 -0.00196 2.89117 R47 2.89302 -0.00145 -0.00132 -0.00312 -0.00444 2.88858 R48 2.03987 -0.00108 -0.00323 0.00099 -0.00224 2.03763 R49 2.05126 -0.00079 -0.00259 0.00130 -0.00129 2.04997 R50 2.05000 -0.00087 -0.00241 0.00073 -0.00168 2.04832 R51 2.05044 -0.00060 -0.00346 0.00258 -0.00089 2.04955 R52 2.05112 -0.00056 -0.00272 0.00160 -0.00112 2.05000 R53 2.05457 -0.00082 -0.00279 0.00243 -0.00035 2.05421 R54 2.04436 0.00038 -0.00213 0.00466 0.00253 2.04688 A1 1.97728 0.00111 0.00110 0.00235 0.00344 1.98071 A2 1.94938 0.00212 0.00319 -0.00007 0.00313 1.95251 A3 1.90907 -0.00060 0.00116 -0.00118 -0.00001 1.90906 A4 1.87685 -0.00389 -0.00557 -0.00404 -0.00960 1.86724 A5 1.91385 0.00099 -0.00039 0.00510 0.00471 1.91855 A6 1.83153 0.00018 0.00031 -0.00242 -0.00208 1.82944 A7 1.92025 0.00011 0.00204 -0.00226 -0.00022 1.92002 A8 1.90854 0.00014 0.00095 -0.00169 -0.00074 1.90780 A9 1.94396 0.00027 -0.00094 0.00419 0.00325 1.94721 A10 1.88371 -0.00031 -0.00003 -0.00317 -0.00320 1.88051 A11 1.91168 -0.00005 -0.00132 0.00237 0.00104 1.91273 A12 1.89452 -0.00017 -0.00070 0.00036 -0.00035 1.89418 A13 1.91100 0.00017 0.00202 0.00183 0.00384 1.91484 A14 2.13087 -0.00127 0.00686 -0.01141 -0.00493 2.12594 A15 2.14235 0.00619 0.00156 0.02080 0.02198 2.16433 A16 2.00904 -0.00487 -0.00862 -0.00741 -0.01613 1.99291 A17 2.14917 0.00793 0.00501 0.02076 0.02622 2.17540 A18 2.07102 0.00056 0.00382 0.00598 0.00948 2.08050 A19 2.06263 -0.00848 -0.00884 -0.02622 -0.03537 2.02726 A20 2.10796 -0.00528 -0.00238 -0.01380 -0.01773 2.09023 A21 2.06742 -0.00384 -0.00346 -0.00729 -0.01146 2.05596 A22 2.10693 0.00927 0.00590 0.02473 0.02895 2.13587 A23 1.96473 0.00798 -0.00088 0.01335 0.01229 1.97703 A24 2.21863 -0.00799 -0.00216 -0.00719 -0.00955 2.20909 A25 2.09969 0.00002 0.00304 -0.00628 -0.00289 2.09680 A26 2.10807 0.00254 -0.00084 0.00916 0.00830 2.11637 A27 2.15290 -0.00780 -0.00204 -0.01087 -0.01292 2.13999 A28 2.02221 0.00526 0.00289 0.00169 0.00456 2.02677 A29 2.13129 -0.00175 0.00493 -0.00835 -0.00353 2.12776 A30 2.01945 0.00041 -0.00849 0.00888 0.00042 2.01987 A31 2.13233 0.00133 0.00357 -0.00072 0.00289 2.13521 A32 2.09985 0.00539 0.00822 0.01708 0.02507 2.12492 A33 2.13096 -0.01065 -0.00436 -0.03354 -0.03812 2.09285 A34 2.05219 0.00527 -0.00386 0.01670 0.01320 2.06539 A35 1.96410 -0.00194 -0.00702 0.00242 -0.00458 1.95952 A36 1.97090 -0.00160 0.00195 -0.00402 -0.00209 1.96881 A37 1.90693 -0.00003 -0.00452 0.00660 0.00212 1.90906 A38 1.90856 0.00094 0.00691 -0.00836 -0.00148 1.90707 A39 1.85294 0.00124 0.00157 0.00150 0.00315 1.85609 A40 1.85338 0.00178 0.00136 0.00235 0.00371 1.85709 A41 2.14537 0.01054 0.01193 -0.00583 0.00599 2.15137 A42 2.08875 -0.00505 0.00234 -0.01074 -0.00859 2.08016 A43 2.04887 -0.00547 -0.01437 0.01727 0.00271 2.05158 A44 2.04578 -0.01635 -0.01106 -0.00678 -0.01801 2.02777 A45 2.01219 -0.05990 -0.04135 -0.02274 -0.06401 1.94817 A46 2.22508 0.07626 0.05241 0.02957 0.08207 2.30714 A47 2.11495 -0.00532 -0.00287 0.00293 0.00001 2.11496 A48 2.14323 0.05008 0.03570 0.01410 0.04978 2.19301 A49 2.02495 -0.04475 -0.03283 -0.01690 -0.04975 1.97521 A50 2.09093 0.00600 0.00725 -0.00641 0.00113 2.09206 A51 2.11201 -0.00282 -0.00406 0.00585 0.00156 2.11357 A52 2.07991 -0.00316 -0.00323 0.00110 -0.00237 2.07754 A53 2.11633 -0.00013 -0.00148 0.00050 -0.00186 2.11447 A54 2.11383 -0.00739 0.00072 -0.02461 -0.02555 2.08829 A55 2.05041 0.00774 -0.00003 0.03154 0.02979 2.08020 A56 2.03552 0.06492 0.03792 0.02171 0.05962 2.09514 A57 2.10338 -0.03290 -0.00944 -0.02462 -0.03407 2.06932 A58 2.14413 -0.03200 -0.02846 0.00299 -0.02547 2.11865 A59 2.08216 0.01454 0.01930 -0.00627 0.01246 2.09462 A60 2.16711 -0.01648 -0.02829 0.01782 -0.01096 2.15615 A61 2.02741 0.00170 0.01047 -0.02001 -0.00999 2.01742 A62 1.79754 0.00480 0.01739 -0.04170 -0.02447 1.77306 A63 1.90830 -0.00557 -0.01466 0.01063 -0.00409 1.90422 A64 1.86599 0.00022 -0.00754 0.01926 0.01171 1.87770 A65 1.87923 0.00092 -0.00275 0.00610 0.00303 1.88226 A66 1.87651 -0.00078 -0.00375 0.00409 0.00030 1.87681 A67 2.11126 0.00120 0.01311 -0.00564 0.00758 2.11884 A68 2.00336 0.00387 -0.00208 0.03594 0.03206 2.03542 A69 2.05982 -0.00338 -0.01149 0.02107 0.00700 2.06681 A70 2.06636 0.00112 -0.00711 0.03046 0.02123 2.08759 A71 1.89944 -0.00053 -0.00200 0.00251 0.00052 1.89995 A72 1.90335 0.00007 -0.00272 0.00543 0.00272 1.90607 A73 1.97612 0.00077 0.00944 -0.01449 -0.00504 1.97108 A74 1.88701 0.00005 -0.00038 0.00100 0.00063 1.88764 A75 1.88790 -0.00027 -0.00358 0.00400 0.00041 1.88831 A76 1.90803 -0.00012 -0.00116 0.00211 0.00096 1.90900 A77 1.90911 0.00027 -0.00654 0.01449 0.00802 1.91713 A78 2.02484 -0.00309 0.01204 -0.04175 -0.02973 1.99511 A79 1.82468 0.00074 -0.00506 0.01192 0.00679 1.83147 A80 1.93273 0.00256 -0.00160 0.01377 0.01215 1.94488 A81 1.86336 -0.00047 0.00108 0.00243 0.00349 1.86685 A82 1.89961 0.00003 -0.00076 0.00185 0.00099 1.90060 A83 1.90123 -0.00016 0.00165 -0.00186 -0.00021 1.90102 A84 1.93296 0.00013 0.00181 -0.00208 -0.00026 1.93270 A85 1.96675 0.00029 0.00116 0.00119 0.00235 1.96910 A86 1.89081 -0.00003 -0.00122 0.00026 -0.00096 1.88985 A87 1.87126 -0.00010 -0.00139 -0.00028 -0.00166 1.86960 A88 1.89844 -0.00015 -0.00223 0.00279 0.00057 1.89901 A89 1.89466 0.00073 -0.00388 0.00911 0.00522 1.89988 A90 1.95493 0.00001 0.00140 -0.00115 0.00024 1.95518 A91 1.96159 -0.00086 0.00495 -0.01137 -0.00642 1.95516 A92 1.87545 -0.00020 -0.00014 0.00130 0.00114 1.87660 A93 1.87312 0.00026 -0.00084 0.00376 0.00292 1.87604 A94 1.90035 0.00010 -0.00181 -0.00082 -0.00263 1.89771 D1 3.12677 0.00129 0.00280 -0.00058 0.00221 3.12899 D2 1.06075 0.00153 0.00103 0.00566 0.00670 1.06744 D3 -1.03314 0.00148 0.00189 0.00368 0.00557 -1.02758 D4 -1.03379 -0.00141 -0.00132 -0.00421 -0.00553 -1.03932 D5 -3.09981 -0.00117 -0.00308 0.00203 -0.00105 -3.10086 D6 1.08948 -0.00122 -0.00223 0.00005 -0.00218 1.08730 D7 0.98597 -0.00032 0.00167 -0.00793 -0.00627 0.97971 D8 -1.08005 -0.00009 -0.00010 -0.00169 -0.00178 -1.08183 D9 3.10924 -0.00013 0.00076 -0.00367 -0.00292 3.10633 D10 -1.02289 0.00023 -0.00318 0.01105 0.00786 -1.01504 D11 3.09749 -0.00039 -0.00392 0.01252 0.00859 3.10609 D12 1.11525 0.00096 -0.00119 0.01493 0.01377 1.12902 D13 1.55434 -0.00007 -0.00493 0.01789 0.01291 1.56726 D14 -1.56983 0.00000 -0.00561 0.02620 0.02062 -1.54921 D15 -2.54918 -0.00000 -0.00538 0.01796 0.01255 -2.53663 D16 0.60983 0.00007 -0.00605 0.02627 0.02025 0.63009 D17 -0.51229 -0.00056 -0.00819 0.02077 0.01256 -0.49974 D18 2.64672 -0.00049 -0.00886 0.02909 0.02026 2.66698 D19 -3.12659 0.00099 -0.00441 0.03231 0.02732 -3.09927 D20 -0.01423 0.00161 -0.00468 0.05351 0.04860 0.03437 D21 0.05979 -0.00048 -0.00003 -0.01669 -0.01708 0.04271 D22 -3.11104 0.00014 -0.00030 0.00452 0.00419 -3.10684 D23 -3.12165 -0.00048 0.00368 -0.02735 -0.02409 3.13745 D24 0.00376 -0.00084 0.00542 -0.04049 -0.03544 -0.03168 D25 -0.02517 0.00078 -0.00054 0.02107 0.02063 -0.00454 D26 3.10024 0.00043 0.00120 0.00794 0.00928 3.10952 D27 3.04954 0.00391 -0.00036 0.09919 0.09764 -3.13600 D28 -0.04755 -0.00014 -0.00204 0.00549 0.00362 -0.04393 D29 -0.06295 0.00315 -0.00029 0.07757 0.07628 0.01333 D30 3.12314 -0.00089 -0.00197 -0.01613 -0.01774 3.10540 D31 -1.13488 -0.00116 0.06994 -0.23073 -0.16048 -1.29536 D32 1.98533 -0.00070 0.06975 -0.21719 -0.14736 1.83797 D33 1.97894 -0.00030 0.06991 -0.20982 -0.14000 1.83894 D34 -1.18404 0.00016 0.06971 -0.19628 -0.12688 -1.31092 D35 -3.12728 0.00058 0.00365 0.01103 0.01499 -3.11228 D36 -0.00177 0.00042 0.00422 0.00332 0.00775 0.00598 D37 0.05879 -0.00307 0.00218 -0.08160 -0.08038 -0.02159 D38 -3.09889 -0.00323 0.00275 -0.08930 -0.08763 3.09667 D39 -3.12509 -0.00044 -0.00437 -0.00841 -0.01305 -3.13814 D40 0.01917 -0.00038 -0.00467 0.00132 -0.00356 0.01561 D41 0.03513 -0.00042 -0.00505 0.00031 -0.00499 0.03014 D42 -3.10379 -0.00036 -0.00535 0.01004 0.00450 -3.09929 D43 -0.02066 -0.00017 0.00316 -0.01294 -0.00983 -0.03050 D44 3.13816 0.00022 0.00137 0.00096 0.00229 3.14045 D45 3.11845 -0.00024 0.00343 -0.02200 -0.01877 3.09968 D46 -0.00592 0.00014 0.00165 -0.00810 -0.00664 -0.01255 D47 0.82649 -0.00118 0.01190 -0.06096 -0.04904 0.77745 D48 -1.34474 0.00037 0.00670 -0.04847 -0.04180 -1.38654 D49 2.88010 -0.00084 0.00681 -0.05331 -0.04654 2.83355 D50 -2.31255 -0.00112 0.01162 -0.05168 -0.04000 -2.35256 D51 1.79940 0.00043 0.00642 -0.03919 -0.03276 1.76663 D52 -0.25895 -0.00078 0.00653 -0.04403 -0.03751 -0.29646 D53 -3.12552 -0.00033 0.00306 -0.02358 -0.02080 3.13686 D54 -0.00532 0.00066 -0.00184 0.01627 0.01423 0.00891 D55 0.03651 -0.00057 0.00326 -0.03591 -0.03310 0.00341 D56 -3.12647 0.00041 -0.00163 0.00394 0.00193 -3.12454 D57 3.11934 0.00001 -0.00106 0.00719 0.00657 3.12592 D58 -0.10181 0.00372 -0.01132 0.12156 0.10907 0.00726 D59 -0.04308 0.00047 -0.00111 0.02040 0.01942 -0.02366 D60 3.01895 0.00418 -0.01137 0.13477 0.12191 3.14086 D61 -0.00687 0.00039 -0.00196 0.01987 0.01792 0.01105 D62 3.11801 0.00149 -0.00108 0.02263 0.02135 3.13935 D63 -3.12753 -0.00057 0.00255 -0.01880 -0.01645 3.13921 D64 -0.00265 0.00053 0.00343 -0.01605 -0.01302 -0.01567 D65 -0.01771 0.00034 -0.00119 0.01285 0.01168 -0.00602 D66 3.13513 0.00020 -0.00009 -0.00093 -0.00153 3.13360 D67 -3.14025 0.00074 -0.00105 0.01035 0.00931 -3.13094 D68 0.01259 0.00061 0.00004 -0.00343 -0.00390 0.00869 D69 -3.12454 -0.00052 0.00330 -0.01375 -0.01041 -3.13495 D70 -0.00167 0.00057 0.00388 -0.00900 -0.00512 -0.00679 D71 -0.00169 -0.00054 0.00338 -0.01115 -0.00777 -0.00946 D72 3.12119 0.00055 0.00396 -0.00641 -0.00248 3.11871 D73 0.01118 -0.00040 0.00311 -0.02735 -0.02445 -0.01327 D74 -3.10247 -0.00122 0.00449 -0.05028 -0.04614 3.13458 D75 -3.14093 0.00030 0.00258 -0.01428 -0.01219 3.13006 D76 0.02861 -0.00052 0.00397 -0.03721 -0.03389 -0.00528 D77 0.02024 0.00001 -0.00171 0.01003 0.00847 0.02871 D78 -3.04458 -0.00292 0.00814 -0.09790 -0.09113 -3.13571 D79 3.13440 0.00081 -0.00309 0.03262 0.02978 -3.11901 D80 0.06958 -0.00211 0.00676 -0.07532 -0.06982 -0.00025 D81 0.08827 0.00187 -0.02135 0.10051 0.07946 0.16773 D82 3.10268 -0.00028 -0.00328 0.01668 0.01313 3.11581 D83 -3.03413 0.00073 -0.02214 0.09595 0.07408 -2.96004 D84 -0.01972 -0.00141 -0.00407 0.01213 0.00776 -0.01197 D85 2.89231 0.00082 -0.02739 0.11416 0.08667 2.97898 D86 0.89782 -0.00028 -0.02628 0.12325 0.09657 0.99438 D87 -1.41619 0.00210 -0.02716 0.10814 0.08081 -1.33539 D88 -0.37285 -0.00035 -0.00936 0.03354 0.02453 -0.34831 D89 -2.36734 -0.00146 -0.00825 0.04263 0.03443 -2.33291 D90 1.60184 0.00093 -0.00913 0.02752 0.01867 1.62051 D91 1.11391 0.00385 -0.01121 0.08851 0.07737 1.19128 D92 -1.45234 0.00069 0.02272 -0.06883 -0.04614 -1.49849 D93 3.12939 0.00018 -0.02089 0.08366 0.06283 -3.09097 D94 0.56313 -0.00298 0.01304 -0.07368 -0.06068 0.50245 D95 -0.85307 0.00179 -0.00891 0.08374 0.07486 -0.77821 D96 2.86387 -0.00137 0.02502 -0.07360 -0.04866 2.81521 D97 2.83192 -0.00145 0.02410 -0.11674 -0.09328 2.73864 D98 0.77706 -0.00126 0.02720 -0.12245 -0.09587 0.68119 D99 -1.35130 -0.00168 0.02426 -0.11929 -0.09565 -1.44696 D100 -0.88730 0.00015 -0.01170 0.03796 0.02688 -0.86042 D101 -2.94215 0.00035 -0.00860 0.03225 0.02429 -2.91787 D102 1.21267 -0.00007 -0.01153 0.03541 0.02451 1.23717 D103 -2.70628 0.00342 -0.03051 0.15973 0.12888 -2.57740 D104 1.37580 0.00214 -0.03214 0.16150 0.12898 1.50478 D105 -0.71614 0.00337 -0.03452 0.17488 0.13998 -0.57616 D106 1.03158 -0.00069 0.00281 -0.00501 -0.00179 1.02979 D107 -1.16952 -0.00197 0.00118 -0.00324 -0.00169 -1.17122 D108 3.02172 -0.00074 -0.00119 0.01015 0.00931 3.03103 D109 2.99918 0.00049 0.00042 -0.01706 -0.01663 2.98255 D110 0.92134 0.00055 -0.00021 -0.01496 -0.01517 0.90617 D111 -1.20968 0.00044 0.00052 -0.01791 -0.01739 -1.22707 D112 -1.03117 -0.00141 0.00992 -0.05016 -0.04026 -1.07142 D113 -3.10901 -0.00136 0.00928 -0.04806 -0.03879 3.13538 D114 1.04315 -0.00146 0.01001 -0.05101 -0.04101 1.00214 D115 1.03420 -0.00026 0.00877 -0.03898 -0.03020 1.00400 D116 -1.04364 -0.00020 0.00814 -0.03688 -0.02874 -1.07238 D117 3.10852 -0.00031 0.00887 -0.03983 -0.03095 3.07757 D118 -3.10984 0.00029 0.00189 -0.00762 -0.00577 -3.11562 D119 1.10534 0.00006 0.00372 -0.01438 -0.01071 1.09463 D120 -1.04071 0.00056 0.00129 -0.00392 -0.00267 -1.04337 D121 0.98421 0.00021 0.00252 -0.00565 -0.00310 0.98111 D122 -1.08379 -0.00002 0.00434 -0.01241 -0.00803 -1.09182 D123 3.05335 0.00048 0.00191 -0.00194 0.00001 3.05336 D124 -1.05899 -0.00072 0.00257 -0.01765 -0.01507 -1.07406 D125 -3.12699 -0.00094 0.00440 -0.02441 -0.02001 3.13619 D126 1.01015 -0.00045 0.00197 -0.01394 -0.01196 0.99818 Item Value Threshold Converged? Maximum Force 0.076258 0.000450 NO RMS Force 0.009785 0.000300 NO Maximum Displacement 1.116678 0.001800 NO RMS Displacement 0.205736 0.001200 NO Predicted change in Energy=-2.027285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.254190 0.369492 1.813055 2 6 0 -5.965137 1.701791 1.627837 3 8 0 -6.116536 -0.686717 2.064985 4 8 0 -1.942034 -0.765837 -2.418635 5 6 0 -2.703409 -0.536672 -1.532932 6 7 0 -2.329498 0.211870 -0.417606 7 6 0 -3.149373 0.472605 0.664828 8 8 0 -2.739978 1.130899 1.573911 9 7 0 -4.451923 -0.000629 0.618270 10 6 0 -4.897349 -0.721412 -0.493242 11 6 0 -4.084376 -0.997868 -1.506246 12 1 0 -4.538002 0.455245 2.609117 13 1 0 -5.240713 2.486514 1.447558 14 1 0 -6.503914 1.951139 2.537991 15 6 0 -1.015155 0.752255 -0.353204 16 6 0 -6.338705 -1.223636 -0.628390 17 1 0 -4.405803 -1.547515 -2.362424 18 1 0 -6.670927 1.665201 0.809956 19 1 0 -6.627490 -0.503877 2.841879 20 9 0 -7.221052 -0.306556 -0.287561 21 9 0 -6.562364 -2.315007 0.059280 22 9 0 -6.582496 -1.522795 -1.893622 23 6 0 0.079017 -0.037121 -0.096034 24 6 0 1.386782 0.460094 -0.030959 25 6 0 1.534427 1.836346 -0.231481 26 6 0 0.438328 2.646238 -0.486446 27 6 0 -0.815912 2.095072 -0.560597 28 1 0 -0.058774 -1.087237 0.051917 29 6 0 2.394331 -0.645421 0.272773 30 17 0 3.045652 2.715743 -0.192719 31 1 0 0.552151 3.701223 -0.633525 32 9 0 -1.846574 2.875628 -0.810021 33 7 0 3.732390 -0.346357 0.383142 34 8 0 1.993048 -1.755030 0.423089 35 1 0 4.028719 0.599361 0.408047 36 16 0 4.918620 -1.493332 0.752192 37 7 0 6.291024 -0.641309 0.494499 38 8 0 4.868854 -2.537057 -0.205917 39 8 0 4.836888 -1.762753 2.146675 40 6 0 6.569105 0.452370 1.427241 41 6 0 6.842211 -0.588187 -0.884866 42 1 0 7.628070 0.655555 1.420393 43 1 0 6.291759 0.147745 2.424235 44 1 0 6.045399 1.370907 1.171693 45 6 0 8.368841 -0.503077 -0.831180 46 6 0 6.251309 0.519850 -1.756431 47 1 0 6.595497 -1.543542 -1.319711 48 1 0 8.763560 -0.627595 -1.833916 49 1 0 8.775288 -1.289510 -0.205705 50 1 0 8.724180 0.453876 -0.464739 51 1 0 6.693511 0.461484 -2.745305 52 1 0 6.466192 1.508834 -1.359702 53 1 0 5.179313 0.417067 -1.872638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2682074 0.0408388 0.0391730 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.5506918062 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.17D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997508 -0.070543 -0.000699 -0.000985 Ang= -8.09 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.33954427 A.U. after 16 cycles NFock= 16 Conv=0.23D-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 -0.000548786 -0.000238445 0.001482256 2 6 0.000339412 0.000002927 0.000381816 3 8 -0.000318744 0.001147869 -0.002401353 4 8 0.000413626 0.001080534 0.001241928 5 6 -0.001397451 0.001219134 -0.002924315 6 7 -0.002748017 -0.005913188 -0.002795448 7 6 0.002256480 0.000457388 0.007734831 8 8 0.002498277 -0.003887967 -0.002629696 9 7 -0.000733338 -0.000558704 -0.002572794 10 6 0.000984947 0.001290420 0.000745659 11 6 0.000760072 0.000247538 0.000625190 12 1 -0.000201921 0.001024316 -0.000151818 13 1 -0.000043587 -0.000144577 -0.000266462 14 1 0.000019432 0.000041551 0.000050995 15 6 -0.004958607 0.001466196 -0.001800485 16 6 0.001428619 -0.001008242 0.000259537 17 1 0.000133529 -0.000590207 0.000454221 18 1 0.000759761 0.000683358 -0.000512195 19 1 -0.000305879 -0.000117424 0.000614623 20 9 -0.001912851 -0.000214637 0.001294327 21 9 -0.000360031 0.000167751 -0.001517582 22 9 0.000842001 0.001223205 -0.000095466 23 6 -0.000698271 0.000975560 0.000624462 24 6 0.000157598 -0.001269435 0.000124742 25 6 0.000773868 -0.002585622 0.001534669 26 6 -0.000698337 0.001439005 0.001041404 27 6 0.003712903 0.002305477 0.000272678 28 1 0.000191947 -0.000361669 -0.000480095 29 6 0.005650439 0.000451796 -0.000245071 30 17 -0.003694540 -0.000546575 -0.005500205 31 1 -0.000266229 0.000819488 -0.000163771 32 9 -0.000464248 0.000599884 0.000369975 33 7 -0.004035528 -0.003126805 0.004838813 34 8 -0.003590812 0.002307463 -0.002913736 35 1 0.001705489 0.002502931 0.001728568 36 16 0.002063269 0.009141831 -0.006939462 37 7 0.003016488 -0.004658594 0.006683242 38 8 0.002602946 -0.003598399 0.002160487 39 8 -0.001557474 -0.002608489 0.002888607 40 6 -0.001865916 -0.000657302 -0.001363627 41 6 -0.000850690 0.001262616 -0.003526503 42 1 -0.000153621 0.000145537 -0.000396986 43 1 -0.000099548 0.000100513 0.000717828 44 1 -0.000087475 0.000349909 -0.000048368 45 6 -0.000294535 -0.000740477 -0.000288844 46 6 0.000272862 0.000783316 0.000193295 47 1 0.000805453 0.000023464 0.001237105 48 1 -0.000169914 -0.000172547 -0.000342115 49 1 0.000478602 0.000055553 0.000164763 50 1 0.000059257 -0.000116958 0.000246215 51 1 0.000460916 0.000117012 0.000774010 52 1 -0.000329027 -0.000433404 -0.000280861 53 1 -0.000002819 0.000116125 -0.000328989 ------------------------------------------------------------------- Cartesian Forces: Max 0.009141831 RMS 0.002112949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016972133 RMS 0.002458158 Search for a local minimum. Step number 7 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.28D-02 DEPred=-2.03D-02 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 4.2426D-01 1.8381D+00 Trust test= 6.32D-01 RLast= 6.13D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00236 Eigenvalues --- 0.00452 0.00563 0.00586 0.00659 0.00686 Eigenvalues --- 0.00866 0.01014 0.01097 0.01139 0.01152 Eigenvalues --- 0.01197 0.01221 0.01293 0.01400 0.01409 Eigenvalues --- 0.01423 0.01438 0.01458 0.01591 0.01638 Eigenvalues --- 0.01723 0.01982 0.02028 0.02079 0.02111 Eigenvalues --- 0.02270 0.02361 0.02495 0.02631 0.03462 Eigenvalues --- 0.04647 0.04811 0.05069 0.05218 0.05249 Eigenvalues --- 0.05407 0.05647 0.05666 0.05708 0.05838 Eigenvalues --- 0.06921 0.07440 0.08224 0.10213 0.10732 Eigenvalues --- 0.11035 0.11387 0.13021 0.15782 0.15901 Eigenvalues --- 0.15931 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16017 0.16145 Eigenvalues --- 0.17068 0.17957 0.18558 0.18601 0.20211 Eigenvalues --- 0.22390 0.22551 0.22930 0.23073 0.23409 Eigenvalues --- 0.23561 0.24146 0.24498 0.24954 0.24982 Eigenvalues --- 0.24991 0.24995 0.24996 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25455 0.26667 0.27513 0.27818 0.27879 Eigenvalues --- 0.28043 0.28905 0.29501 0.30456 0.31711 Eigenvalues --- 0.32795 0.32927 0.33334 0.33688 0.33712 Eigenvalues --- 0.33770 0.33790 0.33795 0.33810 0.33827 Eigenvalues --- 0.33861 0.33868 0.33890 0.33951 0.33981 Eigenvalues --- 0.34006 0.34016 0.34127 0.34229 0.34571 Eigenvalues --- 0.35008 0.36346 0.37285 0.37796 0.38578 Eigenvalues --- 0.39008 0.39409 0.40834 0.41657 0.42343 Eigenvalues --- 0.43825 0.45594 0.48946 0.49434 0.49750 Eigenvalues --- 0.51038 0.53121 0.54763 0.55180 0.56998 Eigenvalues --- 0.57553 0.59254 0.71289 0.71831 0.88698 Eigenvalues --- 0.89339 0.92809 1.14545 RFO step: Lambda=-4.07805888D-03 EMin= 2.29186476D-03 Quartic linear search produced a step of -0.16735. Iteration 1 RMS(Cart)= 0.10680546 RMS(Int)= 0.00301144 Iteration 2 RMS(Cart)= 0.00596436 RMS(Int)= 0.00023935 Iteration 3 RMS(Cart)= 0.00001415 RMS(Int)= 0.00023928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87510 0.00041 0.00046 0.00054 0.00101 2.87611 R2 2.62031 -0.00019 0.00062 -0.00117 -0.00055 2.61976 R3 2.80809 -0.00114 -0.00012 -0.00380 -0.00393 2.80417 R4 2.03002 0.00060 0.00054 0.00017 0.00071 2.03073 R5 2.04674 -0.00022 0.00025 -0.00114 -0.00089 2.04585 R6 2.05350 -0.00001 0.00017 -0.00053 -0.00036 2.05314 R7 2.04266 -0.00103 0.00024 -0.00297 -0.00273 2.03993 R8 1.79083 -0.00037 0.00094 -0.00238 -0.00144 1.78938 R9 2.24923 0.00049 0.00116 -0.00141 -0.00025 2.24898 R10 2.63485 -0.00147 0.00155 -0.00691 -0.00531 2.62954 R11 2.75180 0.00013 -0.00059 0.00174 0.00107 2.75286 R12 2.61291 0.00328 0.00260 0.00293 0.00564 2.61855 R13 2.68824 0.00381 0.00462 0.00032 0.00493 2.69317 R14 2.25772 0.00107 0.00020 0.00081 0.00102 2.25873 R15 2.62036 -0.00328 -0.00009 -0.00653 -0.00656 2.61380 R16 2.64115 -0.00063 0.00162 -0.00621 -0.00463 2.63652 R17 2.50952 0.00011 -0.00062 0.00122 0.00049 2.51001 R18 2.89566 -0.00018 0.00011 -0.00154 -0.00143 2.89423 R19 2.01632 0.00032 -0.00007 0.00078 0.00071 2.01703 R20 2.59551 0.00011 0.00030 -0.00202 -0.00173 2.59379 R21 2.59510 0.00688 0.00770 0.00316 0.01084 2.60594 R22 2.48966 -0.00091 0.00139 -0.00378 -0.00239 2.48728 R23 2.47403 0.00117 0.00167 -0.00045 0.00122 2.47525 R24 2.49969 -0.00091 0.00134 -0.00373 -0.00240 2.49729 R25 2.64677 -0.00236 0.00123 -0.00759 -0.00633 2.64043 R26 2.02088 0.00040 -0.00088 0.00359 0.00272 2.02359 R27 2.64297 -0.00763 -0.00451 0.00249 -0.00200 2.64097 R28 2.88428 -0.00590 -0.00353 -0.00284 -0.00637 2.87791 R29 2.62010 -0.00256 0.00048 -0.00525 -0.00477 2.61533 R30 3.30494 -0.00073 -0.00070 -0.00068 -0.00138 3.30356 R31 2.59272 0.00125 -0.00047 0.00133 0.00083 2.59355 R32 2.02437 0.00021 -0.00020 0.00108 0.00088 2.02525 R33 2.48824 -0.00018 -0.00008 -0.00018 -0.00026 2.48798 R34 2.59933 -0.00397 0.00122 -0.00852 -0.00730 2.59203 R35 2.24778 0.00141 0.00124 -0.00089 0.00034 2.24813 R36 1.87342 0.00346 0.00064 0.00215 0.00279 1.87620 R37 3.19520 -0.00369 0.00132 -0.01045 -0.00912 3.18607 R38 3.09121 -0.00343 0.00535 -0.01775 -0.01240 3.07881 R39 2.67902 -0.00125 0.00385 -0.00695 -0.00310 2.67592 R40 2.68836 -0.00257 0.00357 -0.00819 -0.00462 2.68375 R41 2.76667 -0.00189 0.00133 -0.00751 -0.00618 2.76049 R42 2.80882 -0.00110 0.00302 -0.00768 -0.00466 2.80416 R43 2.03770 0.00026 0.00026 0.00002 0.00027 2.03797 R44 2.03855 -0.00062 0.00026 -0.00209 -0.00182 2.03673 R45 2.05562 -0.00010 0.00019 -0.00132 -0.00112 2.05450 R46 2.89117 -0.00082 0.00033 -0.00317 -0.00284 2.88833 R47 2.88858 0.00045 0.00074 0.00011 0.00085 2.88944 R48 2.03763 -0.00084 0.00037 -0.00297 -0.00259 2.03504 R49 2.04997 -0.00008 0.00022 -0.00081 -0.00060 2.04937 R50 2.04832 -0.00026 0.00028 -0.00129 -0.00101 2.04731 R51 2.04955 0.00000 0.00015 -0.00039 -0.00025 2.04930 R52 2.05000 0.00006 0.00019 -0.00035 -0.00016 2.04984 R53 2.05421 -0.00056 0.00006 -0.00187 -0.00181 2.05240 R54 2.04688 -0.00024 -0.00042 -0.00050 -0.00093 2.04596 A1 1.98071 0.00144 -0.00057 0.01232 0.01173 1.99244 A2 1.95251 0.00154 -0.00052 0.01045 0.00990 1.96241 A3 1.90906 -0.00084 0.00000 -0.00537 -0.00532 1.90373 A4 1.86724 -0.00138 0.00161 -0.00704 -0.00556 1.86169 A5 1.91855 -0.00023 -0.00079 -0.00226 -0.00307 1.91548 A6 1.82944 -0.00070 0.00035 -0.00989 -0.00955 1.81990 A7 1.92002 -0.00041 0.00004 -0.00217 -0.00214 1.91789 A8 1.90780 -0.00001 0.00012 -0.00006 0.00006 1.90786 A9 1.94721 0.00079 -0.00054 0.00502 0.00447 1.95168 A10 1.88051 0.00002 0.00054 -0.00184 -0.00131 1.87920 A11 1.91273 -0.00015 -0.00017 -0.00048 -0.00066 1.91207 A12 1.89418 -0.00027 0.00006 -0.00067 -0.00061 1.89356 A13 1.91484 0.00017 -0.00064 0.00121 0.00056 1.91541 A14 2.12594 -0.00027 0.00083 -0.00456 -0.00388 2.12206 A15 2.16433 0.00129 -0.00368 0.01216 0.00832 2.17265 A16 1.99291 -0.00102 0.00270 -0.00761 -0.00518 1.98773 A17 2.17540 0.00030 -0.00439 0.00967 0.00537 2.18076 A18 2.08050 -0.00441 -0.00159 -0.01692 -0.01856 2.06195 A19 2.02726 0.00411 0.00592 0.00734 0.01321 2.04047 A20 2.09023 0.00543 0.00297 0.01610 0.01724 2.10747 A21 2.05596 -0.00006 0.00192 -0.00413 -0.00383 2.05214 A22 2.13587 -0.00524 -0.00484 -0.00757 -0.01414 2.12174 A23 1.97703 -0.00412 -0.00206 -0.00606 -0.00822 1.96880 A24 2.20909 0.00396 0.00160 0.00670 0.00820 2.21728 A25 2.09680 0.00017 0.00048 0.00002 0.00028 2.09708 A26 2.11637 0.00016 -0.00139 0.00275 0.00103 2.11740 A27 2.13999 0.00234 0.00216 0.00004 0.00220 2.14219 A28 2.02677 -0.00249 -0.00076 -0.00252 -0.00328 2.02349 A29 2.12776 0.00048 0.00059 0.00015 0.00046 2.12822 A30 2.01987 0.00036 -0.00007 0.00206 0.00208 2.02195 A31 2.13521 -0.00083 -0.00048 -0.00189 -0.00228 2.13294 A32 2.12492 -0.00108 -0.00420 -0.00021 -0.00438 2.12054 A33 2.09285 0.00161 0.00638 -0.00403 0.00237 2.09521 A34 2.06539 -0.00053 -0.00221 0.00418 0.00189 2.06728 A35 1.95952 0.00240 0.00077 0.00664 0.00740 1.96692 A36 1.96881 -0.00138 0.00035 -0.00425 -0.00392 1.96489 A37 1.90906 -0.00226 -0.00036 -0.00834 -0.00870 1.90035 A38 1.90707 0.00082 0.00025 0.00622 0.00646 1.91353 A39 1.85609 -0.00102 -0.00053 -0.00542 -0.00594 1.85015 A40 1.85709 0.00139 -0.00062 0.00487 0.00422 1.86131 A41 2.15137 -0.00353 -0.00100 -0.00509 -0.00611 2.14526 A42 2.08016 0.00168 0.00144 0.00129 0.00276 2.08292 A43 2.05158 0.00185 -0.00045 0.00383 0.00341 2.05499 A44 2.02777 0.00418 0.00301 0.00130 0.00431 2.03208 A45 1.94817 0.01279 0.01071 -0.00326 0.00744 1.95561 A46 2.30714 -0.01697 -0.01373 0.00209 -0.01166 2.29548 A47 2.11496 0.00320 -0.00000 0.00702 0.00700 2.12197 A48 2.19301 -0.01251 -0.00833 -0.00398 -0.01230 2.18071 A49 1.97521 0.00931 0.00833 -0.00305 0.00529 1.98050 A50 2.09206 -0.00365 -0.00019 -0.00839 -0.00864 2.08342 A51 2.11357 0.00099 -0.00026 0.00035 0.00013 2.11370 A52 2.07754 0.00265 0.00040 0.00809 0.00853 2.08607 A53 2.11447 0.00033 0.00031 0.00154 0.00187 2.11634 A54 2.08829 0.00045 0.00428 -0.00641 -0.00198 2.08630 A55 2.08020 -0.00077 -0.00499 0.00515 0.00031 2.08051 A56 2.09514 -0.01093 -0.00998 0.00955 -0.00094 2.09420 A57 2.06932 0.01076 0.00570 0.00796 0.01314 2.08245 A58 2.11865 0.00018 0.00426 -0.01679 -0.01303 2.10563 A59 2.09462 0.00238 -0.00208 0.01698 0.01483 2.10945 A60 2.15615 -0.00488 0.00183 -0.02682 -0.02504 2.13111 A61 2.01742 0.00231 0.00167 0.00307 0.00469 2.02212 A62 1.77306 0.00199 0.00410 0.00729 0.01147 1.78454 A63 1.90422 -0.00529 0.00068 -0.02996 -0.02946 1.87476 A64 1.87770 -0.00128 -0.00196 -0.00703 -0.00924 1.86846 A65 1.88226 0.00353 -0.00051 0.01897 0.01852 1.90078 A66 1.87681 0.00200 -0.00005 0.01509 0.01497 1.89178 A67 2.11884 -0.00037 -0.00127 -0.00183 -0.00375 2.11509 A68 2.03542 0.00010 -0.00536 0.01515 0.00927 2.04469 A69 2.06681 0.00249 -0.00117 0.01926 0.01778 2.08460 A70 2.08759 -0.00203 -0.00355 0.00561 0.00147 2.08906 A71 1.89995 -0.00024 -0.00009 -0.00196 -0.00205 1.89791 A72 1.90607 0.00014 -0.00045 0.00066 0.00021 1.90627 A73 1.97108 0.00020 0.00084 0.00120 0.00205 1.97312 A74 1.88764 0.00002 -0.00011 0.00017 0.00006 1.88770 A75 1.88831 0.00001 -0.00007 0.00006 -0.00001 1.88830 A76 1.90900 -0.00013 -0.00016 -0.00018 -0.00034 1.90866 A77 1.91713 -0.00032 -0.00134 -0.00265 -0.00401 1.91312 A78 1.99511 -0.00059 0.00498 -0.00968 -0.00471 1.99039 A79 1.83147 0.00040 -0.00114 0.00452 0.00341 1.83488 A80 1.94488 0.00061 -0.00203 0.00354 0.00149 1.94636 A81 1.86685 0.00005 -0.00058 0.00448 0.00391 1.87077 A82 1.90060 -0.00012 -0.00017 0.00081 0.00066 1.90126 A83 1.90102 0.00015 0.00004 0.00114 0.00118 1.90220 A84 1.93270 -0.00001 0.00004 -0.00018 -0.00014 1.93256 A85 1.96910 -0.00035 -0.00039 -0.00132 -0.00171 1.96739 A86 1.88985 -0.00001 0.00016 0.00025 0.00041 1.89026 A87 1.86960 0.00016 0.00028 0.00106 0.00134 1.87093 A88 1.89901 0.00006 -0.00009 -0.00085 -0.00094 1.89806 A89 1.89988 0.00145 -0.00087 0.00999 0.00912 1.90900 A90 1.95518 -0.00042 -0.00004 -0.00286 -0.00290 1.95227 A91 1.95516 -0.00053 0.00107 -0.00442 -0.00336 1.95181 A92 1.87660 -0.00041 -0.00019 -0.00102 -0.00121 1.87539 A93 1.87604 -0.00028 -0.00049 0.00059 0.00010 1.87614 A94 1.89771 0.00020 0.00044 -0.00199 -0.00157 1.89615 D1 3.12899 -0.00023 -0.00037 -0.00745 -0.00786 3.12112 D2 1.06744 -0.00001 -0.00112 -0.00388 -0.00504 1.06240 D3 -1.02758 -0.00017 -0.00093 -0.00619 -0.00716 -1.03474 D4 -1.03932 0.00017 0.00093 0.00017 0.00113 -1.03819 D5 -3.10086 0.00039 0.00018 0.00374 0.00395 -3.09691 D6 1.08730 0.00022 0.00036 0.00143 0.00183 1.08914 D7 0.97971 -0.00032 0.00105 -0.00916 -0.00811 0.97160 D8 -1.08183 -0.00009 0.00030 -0.00559 -0.00529 -1.08713 D9 3.10633 -0.00026 0.00049 -0.00790 -0.00741 3.09892 D10 -1.01504 0.00104 -0.00132 0.02054 0.01921 -0.99582 D11 3.10609 -0.00086 -0.00144 0.00423 0.00281 3.10890 D12 1.12902 0.00080 -0.00230 0.02062 0.01830 1.14732 D13 1.56726 -0.00027 -0.00216 0.02345 0.02124 1.58850 D14 -1.54921 -0.00075 -0.00345 -0.00762 -0.01102 -1.56023 D15 -2.53663 0.00157 -0.00210 0.04083 0.03865 -2.49798 D16 0.63009 0.00110 -0.00339 0.00977 0.00639 0.63648 D17 -0.49974 0.00036 -0.00210 0.03039 0.02827 -0.47147 D18 2.66698 -0.00011 -0.00339 -0.00068 -0.00399 2.66299 D19 -3.09927 -0.00124 -0.00457 -0.04132 -0.04565 3.13827 D20 0.03437 -0.00085 -0.00813 -0.02615 -0.03429 0.00007 D21 0.04271 -0.00016 0.00286 -0.00924 -0.00659 0.03611 D22 -3.10684 0.00023 -0.00070 0.00592 0.00476 -3.10208 D23 3.13745 0.00010 0.00403 0.00513 0.00924 -3.13650 D24 -0.03168 0.00061 0.00593 0.01810 0.02416 -0.00751 D25 -0.00454 -0.00101 -0.00345 -0.02776 -0.03112 -0.03567 D26 3.10952 -0.00050 -0.00155 -0.01479 -0.01620 3.09332 D27 -3.13600 -0.00109 -0.01634 -0.03543 -0.05241 3.09478 D28 -0.04393 0.00158 -0.00061 0.06175 0.06129 0.01736 D29 0.01333 -0.00145 -0.01277 -0.05008 -0.06350 -0.05018 D30 3.10540 0.00123 0.00297 0.04711 0.05019 -3.12759 D31 -1.29536 -0.00060 0.02686 0.04455 0.07142 -1.22394 D32 1.83797 -0.00072 0.02466 0.03580 0.06053 1.89850 D33 1.83894 -0.00025 0.02343 0.05847 0.08183 1.92078 D34 -1.31092 -0.00037 0.02123 0.04972 0.07095 -1.23997 D35 -3.11228 -0.00246 -0.00251 -0.10790 -0.11003 3.06087 D36 0.00598 -0.00195 -0.00130 -0.07893 -0.08011 -0.07413 D37 -0.02159 0.00062 0.01345 -0.00728 0.00561 -0.01598 D38 3.09667 0.00113 0.01466 0.02168 0.03553 3.13220 D39 -3.13814 0.00132 0.00218 0.07820 0.08035 -3.05779 D40 0.01561 0.00078 0.00060 0.05127 0.05188 0.06749 D41 0.03014 0.00087 0.00084 0.04527 0.04606 0.07619 D42 -3.09929 0.00033 -0.00075 0.01834 0.01759 -3.08171 D43 -0.03050 0.00066 0.00165 0.01019 0.01205 -0.01845 D44 3.14045 0.00009 -0.00038 -0.00370 -0.00390 3.13655 D45 3.09968 0.00119 0.00314 0.03547 0.03871 3.13840 D46 -0.01255 0.00062 0.00111 0.02158 0.02277 0.01021 D47 0.77745 0.00174 0.00821 0.09333 0.10149 0.87894 D48 -1.38654 -0.00015 0.00699 0.08314 0.09008 -1.29646 D49 2.83355 0.00048 0.00779 0.08525 0.09297 2.92653 D50 -2.35256 0.00121 0.00669 0.06766 0.07441 -2.27814 D51 1.76663 -0.00068 0.00548 0.05746 0.06301 1.82964 D52 -0.29646 -0.00005 0.00628 0.05958 0.06590 -0.23056 D53 3.13686 -0.00018 0.00348 -0.01071 -0.00713 3.12974 D54 0.00891 -0.00047 -0.00238 -0.01324 -0.01554 -0.00663 D55 0.00341 -0.00007 0.00554 -0.00206 0.00359 0.00700 D56 -3.12454 -0.00036 -0.00032 -0.00459 -0.00482 -3.12937 D57 3.12592 0.00067 -0.00110 0.02788 0.02676 -3.13051 D58 0.00726 -0.00030 -0.01825 0.01374 -0.00424 0.00302 D59 -0.02366 0.00056 -0.00325 0.01941 0.01617 -0.00750 D60 3.14086 -0.00042 -0.02040 0.00527 -0.01483 3.12603 D61 0.01105 -0.00028 -0.00300 -0.01102 -0.01404 -0.00299 D62 3.13935 -0.00029 -0.00357 -0.00265 -0.00613 3.13322 D63 3.13921 -0.00000 0.00275 -0.00854 -0.00576 3.13346 D64 -0.01567 -0.00000 0.00218 -0.00017 0.00215 -0.01352 D65 -0.00602 0.00017 -0.00195 0.00735 0.00539 -0.00063 D66 3.13360 0.00010 0.00026 0.00252 0.00288 3.13648 D67 -3.13094 -0.00017 -0.00156 -0.00310 -0.00462 -3.13556 D68 0.00869 -0.00023 0.00065 -0.00793 -0.00713 0.00155 D69 -3.13495 -0.00100 0.00174 -0.05544 -0.05391 3.09432 D70 -0.00679 0.00009 0.00086 0.00393 0.00502 -0.00177 D71 -0.00946 -0.00072 0.00130 -0.04533 -0.04425 -0.05371 D72 3.11871 0.00036 0.00042 0.01405 0.01468 3.13338 D73 -0.01327 0.00028 0.00409 0.00918 0.01333 0.00006 D74 3.13458 0.00011 0.00772 -0.00122 0.00662 3.14119 D75 3.13006 0.00036 0.00204 0.01345 0.01560 -3.13753 D76 -0.00528 0.00019 0.00567 0.00305 0.00889 0.00361 D77 0.02871 -0.00070 -0.00142 -0.02320 -0.02461 0.00410 D78 -3.13571 0.00029 0.01525 -0.00928 0.00626 -3.12945 D79 -3.11901 -0.00055 -0.00498 -0.01305 -0.01803 -3.13704 D80 -0.00025 0.00044 0.01168 0.00087 0.01284 0.01259 D81 0.16773 0.00038 -0.01330 0.02607 0.01257 0.18030 D82 3.11581 -0.00052 -0.00220 -0.01664 -0.01910 3.09671 D83 -2.96004 -0.00081 -0.01240 -0.03522 -0.04736 -3.00741 D84 -0.01197 -0.00172 -0.00130 -0.07793 -0.07903 -0.09100 D85 2.97898 0.00087 -0.01451 0.03363 0.01905 2.99803 D86 0.99438 -0.00204 -0.01616 0.02018 0.00425 0.99864 D87 -1.33539 0.00349 -0.01352 0.05097 0.03722 -1.29817 D88 -0.34831 0.00005 -0.00411 -0.00575 -0.00989 -0.35820 D89 -2.33291 -0.00286 -0.00576 -0.01920 -0.02468 -2.35759 D90 1.62051 0.00267 -0.00312 0.01159 0.00829 1.62879 D91 1.19128 0.00189 -0.01295 0.07619 0.06345 1.25473 D92 -1.49849 0.00117 0.00772 -0.01602 -0.00848 -1.50696 D93 -3.09097 -0.00179 -0.01051 0.05314 0.04274 -3.04823 D94 0.50245 -0.00251 0.01016 -0.03908 -0.02919 0.47326 D95 -0.77821 0.00174 -0.01253 0.07549 0.06321 -0.71500 D96 2.81521 0.00103 0.00814 -0.01673 -0.00872 2.80649 D97 2.73864 -0.00131 0.01561 -0.07415 -0.05832 2.68032 D98 0.68119 -0.00127 0.01604 -0.07360 -0.05733 0.62386 D99 -1.44696 -0.00134 0.01601 -0.07466 -0.05843 -1.50539 D100 -0.86042 0.00064 -0.00450 0.02296 0.01824 -0.84218 D101 -2.91787 0.00068 -0.00406 0.02351 0.01922 -2.89864 D102 1.23717 0.00061 -0.00410 0.02245 0.01812 1.25530 D103 -2.57740 0.00133 -0.02157 0.10714 0.08566 -2.49174 D104 1.50478 0.00123 -0.02158 0.11207 0.09056 1.59534 D105 -0.57616 0.00144 -0.02343 0.11346 0.09011 -0.48605 D106 1.02979 -0.00001 0.00030 0.00945 0.00968 1.03947 D107 -1.17122 -0.00011 0.00028 0.01439 0.01458 -1.15664 D108 3.03103 0.00010 -0.00156 0.01578 0.01414 3.04517 D109 2.98255 0.00008 0.00278 -0.01069 -0.00790 2.97465 D110 0.90617 -0.00000 0.00254 -0.01159 -0.00905 0.89711 D111 -1.22707 0.00017 0.00291 -0.00942 -0.00651 -1.23358 D112 -1.07142 -0.00048 0.00674 -0.02279 -0.01606 -1.08748 D113 3.13538 -0.00056 0.00649 -0.02370 -0.01720 3.11817 D114 1.00214 -0.00039 0.00686 -0.02152 -0.01466 0.98748 D115 1.00400 -0.00025 0.00505 -0.01703 -0.01198 0.99203 D116 -1.07238 -0.00033 0.00481 -0.01794 -0.01313 -1.08551 D117 3.07757 -0.00016 0.00518 -0.01577 -0.01058 3.06699 D118 -3.11562 -0.00025 0.00097 -0.00812 -0.00715 -3.12276 D119 1.09463 -0.00043 0.00179 -0.01159 -0.00979 1.08484 D120 -1.04337 0.00002 0.00045 -0.00362 -0.00317 -1.04654 D121 0.98111 0.00015 0.00052 0.00029 0.00080 0.98192 D122 -1.09182 -0.00003 0.00134 -0.00318 -0.00184 -1.09366 D123 3.05336 0.00042 -0.00000 0.00479 0.00478 3.05814 D124 -1.07406 -0.00019 0.00252 -0.00783 -0.00531 -1.07937 D125 3.13619 -0.00037 0.00335 -0.01130 -0.00795 3.12824 D126 0.99818 0.00007 0.00200 -0.00333 -0.00133 0.99685 Item Value Threshold Converged? Maximum Force 0.016972 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.364811 0.001800 NO RMS Displacement 0.106260 0.001200 NO Predicted change in Energy=-2.907001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.294374 0.419013 1.772250 2 6 0 -6.094850 1.696859 1.565513 3 8 0 -6.066364 -0.690522 2.080221 4 8 0 -1.856136 -0.863816 -2.307910 5 6 0 -2.653438 -0.601006 -1.464343 6 7 0 -2.338720 0.238545 -0.400221 7 6 0 -3.211515 0.593536 0.615806 8 8 0 -2.847158 1.283707 1.521113 9 7 0 -4.486300 0.057933 0.581200 10 6 0 -4.884416 -0.734788 -0.495665 11 6 0 -4.034594 -1.064182 -1.461852 12 1 0 -4.567079 0.581568 2.546473 13 1 0 -5.425434 2.519953 1.349977 14 1 0 -6.629820 1.937645 2.479983 15 6 0 -1.023642 0.784584 -0.341013 16 6 0 -6.303650 -1.294032 -0.632409 17 1 0 -4.322643 -1.673379 -2.289604 18 1 0 -6.812504 1.595819 0.765481 19 1 0 -6.581159 -0.516775 2.855733 20 9 0 -7.229912 -0.371277 -0.480851 21 9 0 -6.533894 -2.287959 0.189052 22 9 0 -6.459882 -1.769751 -1.855386 23 6 0 0.066833 -0.000415 -0.060664 24 6 0 1.370036 0.500884 -0.008804 25 6 0 1.521784 1.866562 -0.263786 26 6 0 0.436194 2.674952 -0.552534 27 6 0 -0.820981 2.125671 -0.590150 28 1 0 -0.072779 -1.045948 0.123899 29 6 0 2.385587 -0.581157 0.333450 30 17 0 3.044826 2.724610 -0.250003 31 1 0 0.561273 3.721517 -0.746530 32 9 0 -1.849749 2.894919 -0.878736 33 7 0 3.722890 -0.278645 0.372402 34 8 0 2.010134 -1.694658 0.519017 35 1 0 4.033356 0.663510 0.331239 36 16 0 4.887059 -1.418208 0.806791 37 7 0 6.277147 -0.635586 0.475780 38 8 0 4.756565 -2.515915 -0.078177 39 8 0 4.794919 -1.592466 2.213222 40 6 0 6.652425 0.461450 1.364366 41 6 0 6.838542 -0.694881 -0.896544 42 1 0 7.725088 0.571356 1.345308 43 1 0 6.357544 0.218503 2.372164 44 1 0 6.208718 1.411843 1.078244 45 6 0 8.363439 -0.769673 -0.824281 46 6 0 6.375354 0.441503 -1.808687 47 1 0 6.492867 -1.630964 -1.301463 48 1 0 8.753567 -0.982350 -1.813558 49 1 0 8.677211 -1.563346 -0.156925 50 1 0 8.813355 0.160606 -0.495376 51 1 0 6.813412 0.314352 -2.792849 52 1 0 6.688296 1.412390 -1.435825 53 1 0 5.299473 0.447607 -1.929629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2660378 0.0409143 0.0391512 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.2626780873 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.15D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999801 0.019901 0.001511 -0.000454 Ang= 2.29 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34005081 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448341 0.000506626 -0.001127853 2 6 -0.000455234 -0.000826705 -0.000637337 3 8 0.001394861 -0.000021063 0.002143748 4 8 -0.001857899 -0.000960808 -0.001188741 5 6 0.001981865 -0.000360797 0.005618640 6 7 0.003235345 0.000049253 -0.000800429 7 6 -0.004341785 -0.001369219 -0.011700825 8 8 0.000365571 0.003123727 0.006038345 9 7 0.001005232 -0.000121993 0.003929079 10 6 -0.000337524 -0.000229656 -0.001974846 11 6 -0.001755560 0.000455932 -0.000595162 12 1 0.000348898 -0.000508440 0.000492405 13 1 -0.000188228 0.000225149 -0.000143233 14 1 0.000021406 -0.000048430 -0.000150498 15 6 0.001262625 0.001534782 0.001376044 16 6 -0.002552334 0.000884709 -0.001369606 17 1 0.000594152 0.000188928 0.000233436 18 1 -0.000140286 -0.000308740 0.000430650 19 1 0.000612305 -0.000490877 0.000348970 20 9 0.004190121 0.000375500 -0.002771714 21 9 -0.002881950 -0.001267567 0.002684973 22 9 -0.000720903 -0.001373811 0.000555930 23 6 0.000382987 -0.000848497 -0.000986389 24 6 0.000666587 0.000089000 -0.000843888 25 6 -0.000150039 -0.000426646 -0.001048889 26 6 0.000659849 -0.000490855 0.000378528 27 6 -0.001652752 -0.000471345 -0.000193033 28 1 0.000400838 0.000494074 0.000110203 29 6 -0.002769037 0.001023161 0.004181063 30 17 -0.002138318 0.000513530 -0.003209533 31 1 -0.000212176 -0.000008825 -0.000227203 32 9 0.000314779 0.000363100 0.000084980 33 7 0.001144713 0.003911067 0.004414005 34 8 0.002420744 -0.002372290 -0.002167353 35 1 0.001314721 0.000358107 0.000642448 36 16 -0.000603152 -0.000857859 -0.000719919 37 7 0.002764368 -0.004861209 0.004888683 38 8 -0.002689319 0.002526176 -0.001019365 39 8 0.000565904 0.001130698 -0.002133298 40 6 -0.000283969 0.000552717 -0.001666084 41 6 -0.000829914 0.000870582 -0.002594251 42 1 0.000300417 0.000211471 -0.000476604 43 1 0.000396758 0.000098441 0.000256738 44 1 -0.000352194 -0.000337802 0.000468320 45 6 -0.000991753 -0.000045393 -0.000019252 46 6 0.001004089 0.000282359 -0.000399540 47 1 -0.000163514 -0.000649260 0.000897626 48 1 -0.000315882 0.000094850 -0.000187313 49 1 0.000210619 0.000008537 -0.000140829 50 1 -0.000062094 0.000054911 0.000319563 51 1 0.000022129 0.000085174 0.000061070 52 1 0.000153515 -0.000038884 -0.000076682 53 1 0.000262079 -0.000715590 0.000014222 ------------------------------------------------------------------- Cartesian Forces: Max 0.011700825 RMS 0.001863060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009933784 RMS 0.001759783 Search for a local minimum. Step number 8 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.07D-04 DEPred=-2.91D-03 R= 1.74D-01 Trust test= 1.74D-01 RLast= 4.38D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00230 0.00230 0.00283 Eigenvalues --- 0.00453 0.00555 0.00584 0.00624 0.00681 Eigenvalues --- 0.00900 0.01006 0.01101 0.01146 0.01171 Eigenvalues --- 0.01206 0.01285 0.01343 0.01381 0.01409 Eigenvalues --- 0.01434 0.01446 0.01566 0.01610 0.01704 Eigenvalues --- 0.01816 0.01976 0.02032 0.02099 0.02156 Eigenvalues --- 0.02337 0.02470 0.02566 0.03066 0.03505 Eigenvalues --- 0.04626 0.04750 0.05060 0.05247 0.05261 Eigenvalues --- 0.05382 0.05597 0.05659 0.05713 0.05840 Eigenvalues --- 0.06908 0.07451 0.08372 0.10209 0.10615 Eigenvalues --- 0.11102 0.11194 0.14012 0.15662 0.15887 Eigenvalues --- 0.15925 0.15942 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16034 0.16145 Eigenvalues --- 0.17060 0.18342 0.18515 0.18710 0.20324 Eigenvalues --- 0.21485 0.22830 0.23030 0.23393 0.23458 Eigenvalues --- 0.23727 0.24190 0.24509 0.24667 0.24959 Eigenvalues --- 0.24981 0.24983 0.24995 0.24997 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25215 Eigenvalues --- 0.25494 0.27278 0.27782 0.27878 0.27990 Eigenvalues --- 0.28243 0.29156 0.29633 0.30539 0.31906 Eigenvalues --- 0.32795 0.32927 0.33414 0.33676 0.33695 Eigenvalues --- 0.33713 0.33771 0.33791 0.33802 0.33811 Eigenvalues --- 0.33832 0.33870 0.33874 0.33914 0.33990 Eigenvalues --- 0.33996 0.34044 0.34117 0.34345 0.34549 Eigenvalues --- 0.35152 0.36304 0.37258 0.37825 0.38578 Eigenvalues --- 0.39015 0.39401 0.40783 0.41676 0.42407 Eigenvalues --- 0.44468 0.45533 0.49073 0.49467 0.49750 Eigenvalues --- 0.50878 0.53084 0.54772 0.55214 0.56998 Eigenvalues --- 0.57553 0.59269 0.71297 0.71926 0.88668 Eigenvalues --- 0.89246 0.92203 0.92994 RFO step: Lambda=-5.06897538D-03 EMin= 2.22745352D-03 Quartic linear search produced a step of -0.44957. Iteration 1 RMS(Cart)= 0.09721995 RMS(Int)= 0.00669944 Iteration 2 RMS(Cart)= 0.00862955 RMS(Int)= 0.00014305 Iteration 3 RMS(Cart)= 0.00010329 RMS(Int)= 0.00012694 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87611 -0.00080 -0.00045 0.00011 -0.00034 2.87577 R2 2.61976 -0.00109 0.00025 -0.00222 -0.00197 2.61779 R3 2.80417 0.00207 0.00177 -0.00277 -0.00100 2.80316 R4 2.03073 -0.00050 -0.00032 0.00002 -0.00030 2.03044 R5 2.04585 0.00011 0.00040 -0.00111 -0.00071 2.04514 R6 2.05314 0.00009 0.00016 -0.00043 -0.00027 2.05287 R7 2.03993 0.00054 0.00123 -0.00289 -0.00166 2.03827 R8 1.78938 0.00064 0.00065 -0.00155 -0.00091 1.78848 R9 2.24898 0.00076 0.00011 0.00002 0.00013 2.24912 R10 2.62954 0.00249 0.00239 -0.00368 -0.00131 2.62823 R11 2.75286 -0.00030 -0.00048 0.00038 -0.00020 2.75266 R12 2.61855 -0.00173 -0.00253 0.00599 0.00352 2.62207 R13 2.69317 0.00210 -0.00222 0.01222 0.01000 2.70317 R14 2.25873 -0.00045 -0.00046 0.00034 -0.00012 2.25862 R15 2.61380 0.00307 0.00295 -0.00556 -0.00251 2.61130 R16 2.63652 0.00147 0.00208 -0.00449 -0.00239 2.63413 R17 2.51001 0.00034 -0.00022 0.00032 0.00003 2.51004 R18 2.89423 0.00129 0.00064 -0.00073 -0.00008 2.89415 R19 2.01703 -0.00049 -0.00032 0.00035 0.00003 2.01706 R20 2.59379 0.00123 0.00078 -0.00149 -0.00072 2.59307 R21 2.60594 0.00063 -0.00487 0.01788 0.01300 2.61894 R22 2.48728 0.00147 0.00107 -0.00213 -0.00105 2.48622 R23 2.47525 -0.00129 -0.00055 0.00009 -0.00046 2.47480 R24 2.49729 0.00112 0.00108 -0.00280 -0.00172 2.49557 R25 2.64043 0.00018 0.00285 -0.00795 -0.00509 2.63534 R26 2.02359 -0.00057 -0.00122 0.00257 0.00135 2.02494 R27 2.64097 -0.00529 0.00090 -0.00846 -0.00756 2.63341 R28 2.87791 -0.00415 0.00286 -0.01522 -0.01235 2.86555 R29 2.61533 0.00002 0.00214 -0.00639 -0.00425 2.61108 R30 3.30356 0.00045 0.00062 -0.00171 -0.00109 3.30247 R31 2.59355 0.00094 -0.00038 0.00092 0.00054 2.59409 R32 2.02525 -0.00026 -0.00040 0.00092 0.00053 2.02578 R33 2.48798 0.00007 0.00012 -0.00090 -0.00078 2.48719 R34 2.59203 0.00175 0.00328 -0.00809 -0.00480 2.58723 R35 2.24813 0.00169 -0.00015 0.00099 0.00083 2.24896 R36 1.87620 0.00126 -0.00125 0.00492 0.00367 1.87987 R37 3.18607 0.00193 0.00410 -0.00996 -0.00586 3.18021 R38 3.07881 -0.00429 0.00558 -0.02180 -0.01622 3.06259 R39 2.67592 0.00154 0.00140 -0.00206 -0.00067 2.67525 R40 2.68375 0.00174 0.00208 -0.00403 -0.00196 2.68179 R41 2.76049 0.00049 0.00278 -0.00678 -0.00401 2.75649 R42 2.80416 -0.00061 0.00209 -0.00612 -0.00402 2.80014 R43 2.03797 0.00028 -0.00012 0.00068 0.00056 2.03853 R44 2.03673 -0.00002 0.00082 -0.00265 -0.00183 2.03490 R45 2.05450 0.00018 0.00051 -0.00152 -0.00102 2.05348 R46 2.88833 0.00042 0.00128 -0.00306 -0.00178 2.88655 R47 2.88944 -0.00014 -0.00038 0.00135 0.00097 2.89040 R48 2.03504 0.00046 0.00117 -0.00280 -0.00163 2.03341 R49 2.04937 0.00022 0.00027 -0.00062 -0.00035 2.04902 R50 2.04731 0.00010 0.00046 -0.00125 -0.00079 2.04652 R51 2.04930 0.00003 0.00011 -0.00043 -0.00032 2.04898 R52 2.04984 0.00005 0.00007 -0.00026 -0.00019 2.04966 R53 2.05240 0.00008 0.00081 -0.00253 -0.00171 2.05069 R54 2.04596 0.00068 0.00042 -0.00075 -0.00033 2.04563 A1 1.99244 -0.00250 -0.00527 0.00494 -0.00033 1.99212 A2 1.96241 -0.00111 -0.00445 0.00846 0.00402 1.96643 A3 1.90373 0.00031 0.00239 -0.00759 -0.00521 1.89852 A4 1.86169 0.00240 0.00250 -0.00283 -0.00028 1.86141 A5 1.91548 0.00079 0.00138 0.00188 0.00327 1.91875 A6 1.81990 0.00042 0.00429 -0.00567 -0.00137 1.81853 A7 1.91789 -0.00044 0.00096 -0.00435 -0.00339 1.91450 A8 1.90786 -0.00015 -0.00003 -0.00021 -0.00023 1.90762 A9 1.95168 0.00021 -0.00201 0.00631 0.00430 1.95598 A10 1.87920 0.00024 0.00059 -0.00082 -0.00023 1.87896 A11 1.91207 0.00012 0.00030 -0.00062 -0.00032 1.91175 A12 1.89356 0.00002 0.00028 -0.00052 -0.00024 1.89332 A13 1.91541 -0.00017 -0.00025 -0.00079 -0.00105 1.91436 A14 2.12206 0.00124 0.00174 -0.00119 0.00065 2.12272 A15 2.17265 -0.00188 -0.00374 0.00508 0.00144 2.17410 A16 1.98773 0.00068 0.00233 -0.00424 -0.00183 1.98590 A17 2.18076 -0.00079 -0.00241 0.00261 0.00021 2.18097 A18 2.06195 0.00165 0.00834 -0.02200 -0.01389 2.04805 A19 2.04047 -0.00086 -0.00594 0.01928 0.01310 2.05357 A20 2.10747 -0.00326 -0.00775 0.01781 0.00998 2.11745 A21 2.05214 0.00087 0.00172 -0.00161 0.00050 2.05264 A22 2.12174 0.00266 0.00636 -0.01497 -0.00867 2.11306 A23 1.96880 0.00146 0.00370 -0.00834 -0.00497 1.96383 A24 2.21728 -0.00061 -0.00368 0.00894 0.00493 2.22222 A25 2.09708 -0.00084 -0.00012 -0.00043 -0.00049 2.09659 A26 2.11740 0.00004 -0.00046 0.00148 0.00110 2.11850 A27 2.14219 -0.00037 -0.00099 0.00207 0.00106 2.14325 A28 2.02349 0.00034 0.00148 -0.00350 -0.00205 2.02144 A29 2.12822 0.00016 -0.00021 0.00140 0.00113 2.12935 A30 2.02195 0.00002 -0.00094 0.00284 0.00191 2.02387 A31 2.13294 -0.00018 0.00102 -0.00401 -0.00297 2.12997 A32 2.12054 0.00002 0.00197 -0.00838 -0.00640 2.11414 A33 2.09521 0.00061 -0.00106 0.00791 0.00686 2.10207 A34 2.06728 -0.00063 -0.00085 0.00035 -0.00050 2.06678 A35 1.96692 -0.00440 -0.00333 0.00088 -0.00245 1.96447 A36 1.96489 0.00433 0.00176 0.00253 0.00430 1.96919 A37 1.90035 0.00235 0.00391 -0.00511 -0.00119 1.89916 A38 1.91353 -0.00107 -0.00290 0.00328 0.00038 1.91392 A39 1.85015 0.00220 0.00267 -0.00039 0.00227 1.85243 A40 1.86131 -0.00346 -0.00190 -0.00166 -0.00354 1.85777 A41 2.14526 -0.00163 0.00274 -0.00990 -0.00715 2.13812 A42 2.08292 0.00106 -0.00124 0.00643 0.00519 2.08810 A43 2.05499 0.00057 -0.00153 0.00350 0.00197 2.05696 A44 2.03208 0.00231 -0.00194 0.00938 0.00746 2.03954 A45 1.95561 0.00763 -0.00334 0.02089 0.01754 1.97315 A46 2.29548 -0.00993 0.00524 -0.03022 -0.02499 2.27049 A47 2.12197 0.00050 -0.00315 0.00892 0.00579 2.12775 A48 2.18071 -0.00663 0.00553 -0.02538 -0.01986 2.16085 A49 1.98050 0.00613 -0.00238 0.01645 0.01407 1.99457 A50 2.08342 -0.00101 0.00388 -0.01243 -0.00855 2.07487 A51 2.11370 0.00034 -0.00006 -0.00020 -0.00026 2.11344 A52 2.08607 0.00067 -0.00383 0.01263 0.00880 2.09487 A53 2.11634 0.00046 -0.00084 0.00376 0.00293 2.11927 A54 2.08630 0.00034 0.00089 0.00041 0.00134 2.08764 A55 2.08051 -0.00080 -0.00014 -0.00436 -0.00447 2.07605 A56 2.09420 -0.00809 0.00042 -0.01090 -0.01053 2.08367 A57 2.08245 0.00279 -0.00591 0.02133 0.01537 2.09782 A58 2.10563 0.00539 0.00586 -0.00973 -0.00393 2.10170 A59 2.10945 -0.00178 -0.00667 0.01589 0.00895 2.11840 A60 2.13111 0.00194 0.01126 -0.03294 -0.02195 2.10916 A61 2.02212 -0.00029 -0.00211 0.00558 0.00322 2.02533 A62 1.78454 -0.00443 -0.00516 0.00924 0.00406 1.78860 A63 1.87476 0.00348 0.01324 -0.02924 -0.01593 1.85883 A64 1.86846 0.00254 0.00416 -0.00508 -0.00086 1.86760 A65 1.90078 -0.00150 -0.00833 0.01633 0.00798 1.90876 A66 1.89178 -0.00079 -0.00673 0.01385 0.00712 1.89890 A67 2.11509 -0.00000 0.00168 -0.00396 -0.00210 2.11299 A68 2.04469 0.00100 -0.00417 0.01373 0.00904 2.05373 A69 2.08460 -0.00133 -0.00799 0.02137 0.01286 2.09746 A70 2.08906 0.00050 -0.00066 0.00314 0.00191 2.09097 A71 1.89791 0.00069 0.00092 -0.00038 0.00054 1.89844 A72 1.90627 0.00062 -0.00009 0.00175 0.00166 1.90793 A73 1.97312 -0.00120 -0.00092 -0.00040 -0.00132 1.97180 A74 1.88770 -0.00036 -0.00003 -0.00025 -0.00028 1.88742 A75 1.88830 0.00026 0.00000 0.00078 0.00078 1.88908 A76 1.90866 0.00001 0.00015 -0.00150 -0.00135 1.90731 A77 1.91312 0.00172 0.00180 -0.00097 0.00083 1.91395 A78 1.99039 -0.00248 0.00212 -0.01129 -0.00917 1.98122 A79 1.83488 0.00029 -0.00153 0.00400 0.00245 1.83733 A80 1.94636 0.00072 -0.00067 0.00339 0.00272 1.94908 A81 1.87077 -0.00058 -0.00176 0.00617 0.00440 1.87517 A82 1.90126 0.00037 -0.00030 -0.00018 -0.00049 1.90077 A83 1.90220 0.00030 -0.00053 0.00240 0.00187 1.90407 A84 1.93256 -0.00005 0.00006 -0.00017 -0.00010 1.93245 A85 1.96739 -0.00018 0.00077 -0.00323 -0.00246 1.96494 A86 1.89026 -0.00009 -0.00018 0.00050 0.00032 1.89058 A87 1.87093 -0.00007 -0.00060 0.00183 0.00123 1.87216 A88 1.89806 0.00009 0.00042 -0.00114 -0.00072 1.89734 A89 1.90900 0.00023 -0.00410 0.01295 0.00885 1.91785 A90 1.95227 -0.00009 0.00131 -0.00451 -0.00321 1.94906 A91 1.95181 -0.00044 0.00151 -0.00554 -0.00404 1.94777 A92 1.87539 0.00001 0.00054 -0.00127 -0.00072 1.87467 A93 1.87614 0.00018 -0.00004 0.00078 0.00074 1.87688 A94 1.89615 0.00014 0.00070 -0.00211 -0.00142 1.89473 D1 3.12112 -0.00031 0.00353 -0.00485 -0.00130 3.11982 D2 1.06240 -0.00025 0.00227 -0.00117 0.00111 1.06352 D3 -1.03474 -0.00032 0.00322 -0.00441 -0.00118 -1.03592 D4 -1.03819 0.00012 -0.00051 0.00175 0.00123 -1.03696 D5 -3.09691 0.00018 -0.00178 0.00543 0.00364 -3.09327 D6 1.08914 0.00011 -0.00082 0.00219 0.00135 1.09049 D7 0.97160 0.00018 0.00365 -0.00502 -0.00137 0.97022 D8 -1.08713 0.00025 0.00238 -0.00133 0.00104 -1.08609 D9 3.09892 0.00018 0.00333 -0.00458 -0.00125 3.09767 D10 -0.99582 0.00014 -0.00864 0.02964 0.02101 -0.97481 D11 3.10890 0.00145 -0.00126 0.01753 0.01626 3.12516 D12 1.14732 -0.00064 -0.00823 0.02468 0.01645 1.16378 D13 1.58850 -0.00057 -0.00955 -0.04107 -0.05061 1.53789 D14 -1.56023 0.00082 0.00495 -0.01255 -0.00761 -1.56784 D15 -2.49798 -0.00276 -0.01738 -0.03119 -0.04853 -2.54651 D16 0.63648 -0.00136 -0.00287 -0.00267 -0.00554 0.63094 D17 -0.47147 -0.00064 -0.01271 -0.03288 -0.04558 -0.51705 D18 2.66299 0.00076 0.00179 -0.00435 -0.00259 2.66040 D19 3.13827 0.00066 0.02052 -0.03158 -0.01102 3.12725 D20 0.00007 0.00139 0.01542 0.00818 0.02351 0.02358 D21 0.03611 -0.00026 0.00296 -0.02218 -0.01897 0.01715 D22 -3.10208 0.00047 -0.00214 0.01758 0.01556 -3.08652 D23 -3.13650 -0.00063 -0.00415 -0.01354 -0.01772 3.12897 D24 -0.00751 -0.00077 -0.01086 0.00641 -0.00447 -0.01198 D25 -0.03567 0.00041 0.01399 -0.02343 -0.00953 -0.04520 D26 3.09332 0.00026 0.00728 -0.00348 0.00372 3.09704 D27 3.09478 0.00412 0.02356 0.07046 0.09480 -3.09361 D28 0.01736 -0.00080 -0.02756 0.04977 0.02209 0.03946 D29 -0.05018 0.00340 0.02855 0.03107 0.06013 0.00995 D30 -3.12759 -0.00152 -0.02257 0.01038 -0.01258 -3.14017 D31 -1.22394 -0.00133 -0.03211 -0.02488 -0.05702 -1.28095 D32 1.89850 -0.00115 -0.02721 -0.03224 -0.05950 1.83900 D33 1.92078 -0.00065 -0.03679 0.01169 -0.02505 1.89573 D34 -1.23997 -0.00047 -0.03190 0.00433 -0.02754 -1.26751 D35 3.06087 0.00308 0.04947 -0.00645 0.04262 3.10349 D36 -0.07413 0.00179 0.03602 -0.03283 0.00307 -0.07107 D37 -0.01598 -0.00165 -0.00252 -0.02861 -0.03062 -0.04660 D38 3.13220 -0.00294 -0.01597 -0.05498 -0.07017 3.06202 D39 -3.05779 -0.00321 -0.03612 -0.04043 -0.07651 -3.13431 D40 0.06749 -0.00207 -0.02332 -0.03611 -0.05942 0.00807 D41 0.07619 -0.00172 -0.02071 -0.01004 -0.03061 0.04558 D42 -3.08171 -0.00058 -0.00791 -0.00572 -0.01352 -3.09523 D43 -0.01845 0.00051 -0.00542 0.03942 0.03390 0.01546 D44 3.13655 0.00066 0.00175 0.01815 0.01981 -3.12682 D45 3.13840 -0.00055 -0.01740 0.03533 0.01792 -3.12687 D46 0.01021 -0.00040 -0.01024 0.01406 0.00383 0.01404 D47 0.87894 -0.00431 -0.04563 -0.16216 -0.20775 0.67119 D48 -1.29646 -0.00282 -0.04050 -0.16928 -0.20974 -1.50620 D49 2.92653 -0.00270 -0.04180 -0.16543 -0.20718 2.71935 D50 -2.27814 -0.00323 -0.03345 -0.15802 -0.19152 -2.46966 D51 1.82964 -0.00174 -0.02833 -0.16513 -0.19351 1.63614 D52 -0.23056 -0.00162 -0.02963 -0.16128 -0.19094 -0.42150 D53 3.12974 -0.00000 0.00320 -0.00917 -0.00596 3.12377 D54 -0.00663 0.00006 0.00699 -0.01656 -0.00956 -0.01619 D55 0.00700 -0.00019 -0.00161 -0.00200 -0.00361 0.00339 D56 -3.12937 -0.00013 0.00217 -0.00939 -0.00720 -3.13657 D57 -3.13051 -0.00021 -0.01203 0.02655 0.01454 -3.11598 D58 0.00302 -0.00000 0.00191 -0.00211 -0.00023 0.00279 D59 -0.00750 -0.00003 -0.00727 0.01931 0.01205 0.00455 D60 3.12603 0.00018 0.00667 -0.00936 -0.00272 3.12332 D61 -0.00299 0.00025 0.00631 -0.00951 -0.00320 -0.00619 D62 3.13322 0.00014 0.00276 -0.00138 0.00143 3.13465 D63 3.13346 0.00019 0.00259 -0.00223 0.00035 3.13380 D64 -0.01352 0.00008 -0.00097 0.00590 0.00498 -0.00854 D65 -0.00063 -0.00010 -0.00242 0.00434 0.00191 0.00128 D66 3.13648 -0.00009 -0.00129 0.00164 0.00034 3.13682 D67 -3.13556 -0.00005 0.00208 -0.00596 -0.00384 -3.13941 D68 0.00155 -0.00004 0.00321 -0.00865 -0.00541 -0.00386 D69 3.09432 0.00090 0.02424 -0.03299 -0.00852 3.08580 D70 -0.00177 -0.00164 -0.00226 -0.04997 -0.05244 -0.05421 D71 -0.05371 0.00084 0.01990 -0.02307 -0.00296 -0.05667 D72 3.13338 -0.00171 -0.00660 -0.04005 -0.04688 3.08650 D73 0.00006 -0.00009 -0.00599 0.01216 0.00616 0.00622 D74 3.14119 -0.00000 -0.00298 0.00510 0.00211 -3.13989 D75 -3.13753 -0.00007 -0.00701 0.01467 0.00767 -3.12986 D76 0.00361 0.00002 -0.00399 0.00760 0.00362 0.00722 D77 0.00410 0.00017 0.01106 -0.02439 -0.01333 -0.00923 D78 -3.12945 -0.00005 -0.00281 0.00416 0.00131 -3.12814 D79 -3.13704 0.00008 0.00811 -0.01744 -0.00932 3.13683 D80 0.01259 -0.00013 -0.00577 0.01111 0.00532 0.01792 D81 0.18030 -0.00051 -0.00565 -0.00743 -0.01284 0.16746 D82 3.09671 -0.00127 0.00858 -0.06876 -0.05997 3.03675 D83 -3.00741 0.00200 0.02129 0.01060 0.03169 -2.97572 D84 -0.09100 0.00124 0.03553 -0.05072 -0.01543 -0.10643 D85 2.99803 0.00107 -0.00856 0.05571 0.04712 3.04515 D86 0.99864 0.00338 -0.00191 0.04456 0.04255 1.04118 D87 -1.29817 -0.00078 -0.01673 0.07318 0.05648 -1.24169 D88 -0.35820 0.00014 0.00445 -0.00117 0.00332 -0.35489 D89 -2.35759 0.00245 0.01110 -0.01232 -0.00126 -2.35885 D90 1.62879 -0.00170 -0.00372 0.01630 0.01267 1.64146 D91 1.25473 0.00042 -0.02853 0.09868 0.07022 1.32495 D92 -1.50696 -0.00018 0.00381 -0.00912 -0.00538 -1.51234 D93 -3.04823 0.00169 -0.01922 0.07639 0.05726 -2.99097 D94 0.47326 0.00109 0.01312 -0.03140 -0.01833 0.45493 D95 -0.71500 -0.00012 -0.02842 0.09498 0.06662 -0.64838 D96 2.80649 -0.00072 0.00392 -0.01281 -0.00898 2.79751 D97 2.68032 -0.00022 0.02622 -0.09034 -0.06411 2.61622 D98 0.62386 -0.00053 0.02578 -0.09081 -0.06502 0.55883 D99 -1.50539 -0.00018 0.02627 -0.08988 -0.06359 -1.56898 D100 -0.84218 -0.00004 -0.00820 0.02189 0.01368 -0.82850 D101 -2.89864 -0.00034 -0.00864 0.02141 0.01276 -2.88589 D102 1.25530 0.00001 -0.00815 0.02235 0.01419 1.26949 D103 -2.49174 0.00103 -0.03851 0.14508 0.10656 -2.38518 D104 1.59534 0.00056 -0.04071 0.14995 0.10923 1.70456 D105 -0.48605 0.00130 -0.04051 0.15385 0.11333 -0.37272 D106 1.03947 0.00032 -0.00435 0.03208 0.02773 1.06720 D107 -1.15664 -0.00014 -0.00656 0.03694 0.03039 -1.12624 D108 3.04517 0.00059 -0.00636 0.04084 0.03450 3.07966 D109 2.97465 0.00060 0.00355 -0.02024 -0.01668 2.95796 D110 0.89711 0.00056 0.00407 -0.02225 -0.01817 0.87894 D111 -1.23358 0.00060 0.00293 -0.01836 -0.01543 -1.24901 D112 -1.08748 -0.00078 0.00722 -0.03324 -0.02602 -1.11350 D113 3.11817 -0.00083 0.00773 -0.03525 -0.02752 3.09066 D114 0.98748 -0.00078 0.00659 -0.03136 -0.02478 0.96270 D115 0.99203 -0.00028 0.00539 -0.02767 -0.02228 0.96974 D116 -1.08551 -0.00032 0.00590 -0.02968 -0.02377 -1.10928 D117 3.06699 -0.00028 0.00476 -0.02579 -0.02103 3.04595 D118 -3.12276 0.00062 0.00321 -0.00692 -0.00371 -3.12648 D119 1.08484 0.00051 0.00440 -0.01099 -0.00658 1.07826 D120 -1.04654 0.00072 0.00142 -0.00096 0.00046 -1.04609 D121 0.98192 -0.00034 -0.00036 0.00055 0.00019 0.98210 D122 -1.09366 -0.00045 0.00083 -0.00351 -0.00268 -1.09635 D123 3.05814 -0.00024 -0.00215 0.00651 0.00436 3.06249 D124 -1.07937 -0.00029 0.00239 -0.00896 -0.00657 -1.08594 D125 3.12824 -0.00040 0.00357 -0.01302 -0.00944 3.11880 D126 0.99685 -0.00018 0.00060 -0.00300 -0.00240 0.99445 Item Value Threshold Converged? Maximum Force 0.009934 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.539098 0.001800 NO RMS Displacement 0.098887 0.001200 NO Predicted change in Energy=-4.303138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.307986 0.384150 1.795195 2 6 0 -6.042302 1.705390 1.619251 3 8 0 -6.137083 -0.694318 2.056905 4 8 0 -1.899263 -0.763189 -2.353537 5 6 0 -2.686889 -0.540772 -1.489414 6 7 0 -2.354118 0.228882 -0.379812 7 6 0 -3.219909 0.544401 0.657550 8 8 0 -2.878797 1.252618 1.557882 9 7 0 -4.496803 0.018475 0.608328 10 6 0 -4.904317 -0.726866 -0.496847 11 6 0 -4.071584 -0.992862 -1.496877 12 1 0 -4.586720 0.491740 2.584287 13 1 0 -5.328054 2.498624 1.440731 14 1 0 -6.577246 1.943451 2.534281 15 6 0 -1.031443 0.771251 -0.329104 16 6 0 -6.322085 -1.287506 -0.642331 17 1 0 -4.376187 -1.551163 -2.354091 18 1 0 -6.751967 1.669689 0.807776 19 1 0 -6.666730 -0.511535 2.819648 20 9 0 -7.241207 -0.456626 -0.199846 21 9 0 -6.468661 -2.454264 -0.065912 22 9 0 -6.578611 -1.469380 -1.924945 23 6 0 0.053080 -0.027141 -0.065866 24 6 0 1.356567 0.467274 -0.030161 25 6 0 1.521095 1.827575 -0.284072 26 6 0 0.448451 2.654497 -0.557565 27 6 0 -0.815239 2.118506 -0.571659 28 1 0 -0.091131 -1.072574 0.119881 29 6 0 2.387240 -0.598183 0.289123 30 17 0 3.069728 2.637376 -0.278836 31 1 0 0.590320 3.699019 -0.752561 32 9 0 -1.836439 2.901814 -0.847110 33 7 0 3.715949 -0.268079 0.292080 34 8 0 2.042228 -1.710760 0.532992 35 1 0 4.014530 0.678759 0.229263 36 16 0 4.879861 -1.378616 0.786195 37 7 0 6.264715 -0.596988 0.473550 38 8 0 4.764607 -2.493565 -0.078538 39 8 0 4.744244 -1.524534 2.191285 40 6 0 6.661929 0.468954 1.386624 41 6 0 6.881033 -0.682550 -0.871245 42 1 0 7.739003 0.525495 1.406652 43 1 0 6.320054 0.232822 2.380056 44 1 0 6.275660 1.442202 1.096101 45 6 0 8.388460 -0.887433 -0.733643 46 6 0 6.552839 0.510752 -1.770023 47 1 0 6.473376 -1.574732 -1.313592 48 1 0 8.803044 -1.133895 -1.704764 49 1 0 8.603897 -1.703064 -0.054555 50 1 0 8.899176 0.002045 -0.382006 51 1 0 7.019034 0.380742 -2.740684 52 1 0 6.925050 1.440899 -1.353012 53 1 0 5.486677 0.607375 -1.930546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2703992 0.0406141 0.0389890 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.9223745811 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.14D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007890 0.000329 0.000782 Ang= -0.91 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34040182 A.U. after 15 cycles NFock= 15 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 0.000086940 -0.000922970 -0.001375708 2 6 -0.000467662 0.000413286 -0.000383186 3 8 -0.001579459 0.000229669 -0.004207829 4 8 -0.001665402 -0.000796733 -0.000469638 5 6 0.001389418 -0.002669015 0.004548521 6 7 0.004249247 0.003921311 -0.003219744 7 6 -0.000368827 0.001689569 0.001610951 8 8 -0.003218515 0.005242545 0.000139350 9 7 -0.001521837 -0.001038984 0.000948848 10 6 0.000380670 0.000166852 -0.000895884 11 6 -0.002357495 -0.000020497 -0.001786148 12 1 0.000415109 -0.000864509 -0.000307079 13 1 0.000099246 0.000065256 0.000003414 14 1 0.000033626 -0.000187207 -0.000269576 15 6 0.005851499 0.000767317 0.002885742 16 6 0.003862605 0.001146755 0.004547620 17 1 -0.000122853 -0.000486644 0.000090866 18 1 -0.000885273 -0.000974347 0.001042178 19 1 0.000575335 -0.001129557 0.000096366 20 9 -0.002461229 -0.001855359 0.003174918 21 9 0.003667831 0.001280493 -0.003358488 22 9 -0.002385276 -0.000398034 0.001740508 23 6 0.000665504 -0.001740796 -0.001018644 24 6 -0.002072355 0.001186019 -0.000430766 25 6 -0.001039493 0.001765411 -0.002354034 26 6 0.001379257 -0.001136303 -0.000182690 27 6 -0.004786925 -0.004019790 -0.001159834 28 1 0.000245231 0.000513150 0.000296317 29 6 0.002513021 0.000175589 -0.001164201 30 17 0.002329904 0.001491172 0.003275896 31 1 -0.000034897 -0.000814869 -0.000075276 32 9 0.000352483 -0.000686473 -0.000357400 33 7 0.000202374 0.007980700 0.003043654 34 8 0.001626651 -0.004972148 0.002162869 35 1 -0.001344375 -0.002228706 -0.001834938 36 16 -0.002505130 -0.007388865 0.001915799 37 7 0.002623530 -0.002243058 0.003702516 38 8 -0.005439171 0.004658542 -0.002933459 39 8 0.001892717 0.002682186 -0.004277564 40 6 0.000730181 0.001735282 -0.001458641 41 6 -0.000788265 0.000521523 -0.001556968 42 1 0.000346825 0.000416605 -0.000406474 43 1 0.000618882 -0.000011238 -0.000178635 44 1 -0.000466906 -0.000583787 0.000718333 45 6 -0.001282838 0.000295506 0.000127955 46 6 0.001394309 -0.000057818 -0.000902820 47 1 -0.000820086 -0.000836613 0.000592969 48 1 -0.000396712 0.000318087 -0.000042203 49 1 -0.000055953 -0.000143186 -0.000302603 50 1 0.000071231 0.000265136 0.000196821 51 1 -0.000380899 -0.000050170 -0.000523947 52 1 0.000469801 0.000396795 0.000158656 53 1 0.000374405 -0.001067080 0.000413307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980700 RMS 0.002105460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010187700 RMS 0.002357142 Search for a local minimum. Step number 9 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.51D-04 DEPred=-4.30D-03 R= 8.16D-02 Trust test= 8.16D-02 RLast= 6.21D-01 DXMaxT set to 2.12D-01 ITU= -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00232 0.00411 Eigenvalues --- 0.00452 0.00557 0.00571 0.00604 0.00676 Eigenvalues --- 0.00822 0.00994 0.01109 0.01142 0.01173 Eigenvalues --- 0.01198 0.01290 0.01374 0.01389 0.01409 Eigenvalues --- 0.01441 0.01470 0.01561 0.01624 0.01708 Eigenvalues --- 0.01946 0.02006 0.02076 0.02107 0.02187 Eigenvalues --- 0.02356 0.02484 0.02588 0.03537 0.04288 Eigenvalues --- 0.04616 0.04877 0.05154 0.05279 0.05290 Eigenvalues --- 0.05365 0.05550 0.05648 0.05726 0.05826 Eigenvalues --- 0.06913 0.07439 0.08482 0.10165 0.10584 Eigenvalues --- 0.10990 0.11190 0.13575 0.15560 0.15835 Eigenvalues --- 0.15924 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16164 Eigenvalues --- 0.16938 0.18331 0.18389 0.18745 0.20326 Eigenvalues --- 0.22352 0.22906 0.23255 0.23423 0.23910 Eigenvalues --- 0.23989 0.24251 0.24515 0.24900 0.24982 Eigenvalues --- 0.24984 0.24990 0.24995 0.24996 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25018 0.25455 Eigenvalues --- 0.26324 0.27347 0.27812 0.27877 0.28037 Eigenvalues --- 0.28185 0.28896 0.29477 0.30115 0.31741 Eigenvalues --- 0.32799 0.32928 0.33327 0.33687 0.33712 Eigenvalues --- 0.33770 0.33787 0.33791 0.33810 0.33827 Eigenvalues --- 0.33853 0.33870 0.33889 0.33937 0.33988 Eigenvalues --- 0.34002 0.34022 0.34078 0.34353 0.34639 Eigenvalues --- 0.35011 0.36387 0.37262 0.37809 0.38580 Eigenvalues --- 0.39017 0.39407 0.40849 0.41747 0.42374 Eigenvalues --- 0.44013 0.45572 0.48967 0.49493 0.49758 Eigenvalues --- 0.50964 0.53064 0.54755 0.55202 0.56988 Eigenvalues --- 0.57555 0.59253 0.71296 0.71800 0.88689 Eigenvalues --- 0.89355 0.92836 0.94988 RFO step: Lambda=-4.80062423D-03 EMin= 2.27840849D-03 Quartic linear search produced a step of -0.46262. Iteration 1 RMS(Cart)= 0.11720306 RMS(Int)= 0.00204576 Iteration 2 RMS(Cart)= 0.00525054 RMS(Int)= 0.00019406 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00019397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87577 -0.00047 0.00016 -0.00274 -0.00258 2.87319 R2 2.61779 0.00255 0.00091 0.00103 0.00195 2.61974 R3 2.80316 0.00140 0.00046 0.00588 0.00634 2.80951 R4 2.03044 -0.00011 0.00014 -0.00101 -0.00087 2.02956 R5 2.04514 0.00008 0.00033 0.00024 0.00057 2.04570 R6 2.05287 0.00019 0.00012 0.00048 0.00061 2.05348 R7 2.03827 0.00163 0.00077 0.00296 0.00373 2.04200 R8 1.78848 0.00101 0.00042 0.00164 0.00206 1.79054 R9 2.24912 0.00077 -0.00006 0.00102 0.00096 2.25007 R10 2.62823 0.00405 0.00061 0.00873 0.00934 2.63756 R11 2.75266 -0.00071 0.00009 -0.00177 -0.00169 2.75097 R12 2.62207 -0.00499 -0.00163 -0.00802 -0.00964 2.61243 R13 2.70317 -0.00244 -0.00463 0.00233 -0.00230 2.70088 R14 2.25862 -0.00044 0.00005 -0.00037 -0.00032 2.25830 R15 2.61130 0.00497 0.00116 0.00961 0.01077 2.62207 R16 2.63413 0.00002 0.00111 0.00202 0.00313 2.63726 R17 2.51004 -0.00012 -0.00001 0.00027 0.00024 2.51028 R18 2.89415 0.00088 0.00004 0.00423 0.00427 2.89842 R19 2.01706 0.00033 -0.00001 -0.00035 -0.00036 2.01669 R20 2.59307 0.00070 0.00033 0.00231 0.00264 2.59571 R21 2.61894 -0.00778 -0.00601 -0.01006 -0.01605 2.60289 R22 2.48622 -0.00021 0.00049 0.00122 0.00171 2.48793 R23 2.47480 0.00090 0.00021 -0.00092 -0.00071 2.47408 R24 2.49557 0.00294 0.00080 0.00405 0.00484 2.50041 R25 2.63534 0.00273 0.00236 0.00252 0.00486 2.64020 R26 2.02494 -0.00061 -0.00063 -0.00165 -0.00227 2.02267 R27 2.63341 0.00435 0.00350 -0.00302 0.00046 2.63387 R28 2.86555 0.00234 0.00572 -0.00602 -0.00031 2.86525 R29 2.61108 0.00296 0.00196 0.00217 0.00413 2.61521 R30 3.30247 0.00147 0.00051 0.00284 0.00335 3.30581 R31 2.59409 -0.00012 -0.00025 0.00115 0.00091 2.59500 R32 2.02578 -0.00053 -0.00024 -0.00107 -0.00131 2.02447 R33 2.48719 0.00017 0.00036 0.00014 0.00051 2.48770 R34 2.58723 0.00575 0.00222 0.00605 0.00827 2.59550 R35 2.24896 0.00150 -0.00039 0.00218 0.00179 2.25075 R36 1.87987 -0.00315 -0.00170 -0.00102 -0.00272 1.87715 R37 3.18021 0.00531 0.00271 0.00815 0.01086 3.19107 R38 3.06259 -0.00104 0.00751 -0.01468 -0.00717 3.05541 R39 2.67525 0.00331 0.00031 0.00260 0.00291 2.67816 R40 2.68179 0.00376 0.00091 0.00278 0.00369 2.68548 R41 2.75649 0.00202 0.00185 0.00303 0.00489 2.76137 R42 2.80014 0.00004 0.00186 -0.00282 -0.00096 2.79918 R43 2.03853 0.00045 -0.00026 0.00135 0.00109 2.03962 R44 2.03490 0.00047 0.00085 0.00027 0.00112 2.03601 R45 2.05348 0.00029 0.00047 0.00064 0.00111 2.05459 R46 2.88655 0.00110 0.00082 0.00236 0.00319 2.88974 R47 2.89040 -0.00061 -0.00045 -0.00141 -0.00186 2.88855 R48 2.03341 0.00115 0.00075 0.00226 0.00301 2.03642 R49 2.04902 0.00043 0.00016 0.00106 0.00122 2.05025 R50 2.04652 0.00033 0.00037 0.00055 0.00092 2.04744 R51 2.04898 0.00026 0.00015 0.00045 0.00060 2.04958 R52 2.04966 0.00006 0.00009 0.00026 0.00035 2.05000 R53 2.05069 0.00063 0.00079 0.00081 0.00160 2.05229 R54 2.04563 0.00118 0.00015 0.00316 0.00331 2.04894 A1 1.99212 0.00167 0.00015 -0.00697 -0.00683 1.98529 A2 1.96643 -0.00086 -0.00186 -0.00461 -0.00648 1.95995 A3 1.89852 0.00066 0.00241 0.00320 0.00562 1.90414 A4 1.86141 -0.00082 0.00013 0.00278 0.00286 1.86427 A5 1.91875 -0.00165 -0.00151 -0.00334 -0.00487 1.91389 A6 1.81853 0.00085 0.00063 0.01038 0.01102 1.82954 A7 1.91450 0.00025 0.00157 -0.00157 -0.00000 1.91450 A8 1.90762 -0.00031 0.00011 -0.00174 -0.00163 1.90599 A9 1.95598 -0.00054 -0.00199 0.00026 -0.00173 1.95425 A10 1.87896 0.00010 0.00011 0.00109 0.00120 1.88017 A11 1.91175 0.00021 0.00015 0.00139 0.00153 1.91328 A12 1.89332 0.00031 0.00011 0.00062 0.00073 1.89406 A13 1.91436 0.00094 0.00048 0.00248 0.00297 1.91733 A14 2.12272 0.00115 -0.00030 0.00669 0.00608 2.12880 A15 2.17410 -0.00184 -0.00067 -0.00779 -0.00876 2.16534 A16 1.98590 0.00071 0.00085 0.00237 0.00311 1.98902 A17 2.18097 -0.00026 -0.00010 -0.00228 -0.00216 2.17881 A18 2.04805 0.00522 0.00643 0.01303 0.01946 2.06751 A19 2.05357 -0.00496 -0.00606 -0.01154 -0.01761 2.03596 A20 2.11745 -0.00699 -0.00462 -0.02120 -0.02613 2.09132 A21 2.05264 0.00015 -0.00023 0.00256 0.00214 2.05478 A22 2.11306 0.00685 0.00401 0.01787 0.02140 2.13446 A23 1.96383 0.00517 0.00230 0.01223 0.01451 1.97834 A24 2.22222 -0.00444 -0.00228 -0.00901 -0.01132 2.21090 A25 2.09659 -0.00067 0.00022 -0.00308 -0.00270 2.09389 A26 2.11850 0.00052 -0.00051 0.00173 0.00117 2.11967 A27 2.14325 0.00074 -0.00049 0.00145 0.00069 2.14394 A28 2.02144 -0.00127 0.00095 -0.00322 -0.00255 2.01889 A29 2.12935 -0.00052 -0.00052 -0.00070 -0.00125 2.12810 A30 2.02387 0.00065 -0.00089 0.00270 0.00161 2.02548 A31 2.12997 -0.00013 0.00137 -0.00199 -0.00082 2.12914 A32 2.11414 0.00159 0.00296 0.00365 0.00657 2.12070 A33 2.10207 -0.00230 -0.00317 -0.00307 -0.00628 2.09579 A34 2.06678 0.00071 0.00023 -0.00032 -0.00010 2.06668 A35 1.96447 0.00567 0.00113 -0.00013 0.00098 1.96546 A36 1.96919 -0.00557 -0.00199 -0.00172 -0.00372 1.96547 A37 1.89916 0.00009 0.00055 0.00681 0.00735 1.90651 A38 1.91392 -0.00048 -0.00018 -0.00644 -0.00664 1.90728 A39 1.85243 -0.00275 -0.00105 0.00349 0.00242 1.85484 A40 1.85777 0.00309 0.00164 -0.00153 0.00011 1.85788 A41 2.13812 0.00218 0.00331 -0.00045 0.00284 2.14096 A42 2.08810 -0.00089 -0.00240 0.00205 -0.00035 2.08775 A43 2.05696 -0.00129 -0.00091 -0.00160 -0.00251 2.05446 A44 2.03954 -0.00280 -0.00345 0.00102 -0.00247 2.03706 A45 1.97315 -0.00738 -0.00812 0.00618 -0.00192 1.97123 A46 2.27049 0.01019 0.01156 -0.00721 0.00436 2.27486 A47 2.12775 -0.00281 -0.00268 -0.00301 -0.00572 2.12204 A48 2.16085 0.00805 0.00919 -0.00309 0.00611 2.16696 A49 1.99457 -0.00524 -0.00651 0.00610 -0.00040 1.99417 A50 2.07487 0.00265 0.00396 0.00115 0.00511 2.07998 A51 2.11344 -0.00070 0.00012 -0.00005 0.00007 2.11350 A52 2.09487 -0.00195 -0.00407 -0.00108 -0.00516 2.08971 A53 2.11927 0.00008 -0.00136 0.00176 0.00032 2.11960 A54 2.08764 -0.00080 -0.00062 -0.00067 -0.00141 2.08623 A55 2.07605 0.00073 0.00207 -0.00065 0.00129 2.07734 A56 2.08367 0.00620 0.00487 -0.00628 -0.00159 2.08207 A57 2.09782 -0.00922 -0.00711 -0.00719 -0.01448 2.08334 A58 2.10170 0.00302 0.00182 0.01356 0.01518 2.11688 A59 2.11840 -0.00281 -0.00414 -0.01068 -0.01472 2.10368 A60 2.10916 0.00526 0.01015 0.00652 0.01675 2.12592 A61 2.02533 -0.00245 -0.00149 -0.00657 -0.00799 2.01734 A62 1.78860 -0.00713 -0.00188 -0.02553 -0.02724 1.76136 A63 1.85883 0.00767 0.00737 0.02920 0.03598 1.89480 A64 1.86760 0.00395 0.00040 0.02180 0.02157 1.88916 A65 1.90876 -0.00363 -0.00369 -0.01959 -0.02304 1.88572 A66 1.89890 -0.00195 -0.00330 -0.01528 -0.01849 1.88042 A67 2.11299 0.00023 0.00097 0.00636 0.00611 2.11910 A68 2.05373 0.00219 -0.00418 0.01370 0.00991 2.06364 A69 2.09746 -0.00293 -0.00595 -0.00501 -0.01065 2.08681 A70 2.09097 0.00077 -0.00089 0.00634 0.00587 2.09684 A71 1.89844 0.00091 -0.00025 0.00634 0.00608 1.90453 A72 1.90793 0.00074 -0.00077 0.00514 0.00436 1.91229 A73 1.97180 -0.00175 0.00061 -0.01075 -0.01013 1.96167 A74 1.88742 -0.00041 0.00013 -0.00101 -0.00090 1.88652 A75 1.88908 0.00037 -0.00036 0.00212 0.00177 1.89085 A76 1.90731 0.00017 0.00063 -0.00152 -0.00089 1.90642 A77 1.91395 0.00233 -0.00038 0.01439 0.01404 1.92799 A78 1.98122 -0.00283 0.00424 -0.02097 -0.01677 1.96445 A79 1.83733 0.00026 -0.00113 0.00106 -0.00014 1.83719 A80 1.94908 0.00056 -0.00126 0.00608 0.00489 1.95397 A81 1.87517 -0.00082 -0.00204 0.00113 -0.00091 1.87425 A82 1.90077 0.00054 0.00023 -0.00115 -0.00096 1.89981 A83 1.90407 0.00039 -0.00086 0.00271 0.00185 1.90591 A84 1.93245 -0.00014 0.00005 -0.00069 -0.00064 1.93182 A85 1.96494 -0.00005 0.00114 -0.00138 -0.00024 1.96470 A86 1.89058 -0.00013 -0.00015 -0.00047 -0.00061 1.88997 A87 1.87216 -0.00019 -0.00057 -0.00068 -0.00125 1.87091 A88 1.89734 0.00011 0.00033 0.00052 0.00085 1.89820 A89 1.91785 -0.00092 -0.00409 0.00035 -0.00375 1.91410 A90 1.94906 0.00037 0.00148 0.00000 0.00150 1.95056 A91 1.94777 -0.00018 0.00187 -0.00361 -0.00174 1.94603 A92 1.87467 0.00029 0.00033 0.00125 0.00158 1.87625 A93 1.87688 0.00048 -0.00034 0.00256 0.00221 1.87909 A94 1.89473 -0.00001 0.00066 -0.00027 0.00039 1.89512 D1 3.11982 -0.00001 0.00060 -0.00192 -0.00134 3.11848 D2 1.06352 -0.00010 -0.00052 -0.00130 -0.00184 1.06168 D3 -1.03592 0.00007 0.00054 -0.00108 -0.00056 -1.03647 D4 -1.03696 -0.00051 -0.00057 -0.00720 -0.00775 -1.04471 D5 -3.09327 -0.00059 -0.00169 -0.00657 -0.00825 -3.10151 D6 1.09049 -0.00042 -0.00063 -0.00635 -0.00697 1.08352 D7 0.97022 0.00046 0.00063 0.00487 0.00551 0.97573 D8 -1.08609 0.00037 -0.00048 0.00549 0.00501 -1.08107 D9 3.09767 0.00054 0.00058 0.00571 0.00629 3.10396 D10 -0.97481 -0.00015 -0.00972 0.01989 0.01016 -0.96466 D11 3.12516 0.00045 -0.00752 0.02848 0.02095 -3.13708 D12 1.16378 0.00066 -0.00761 0.01654 0.00896 1.17273 D13 1.53789 0.00273 0.02341 0.06836 0.09175 1.62964 D14 -1.56784 0.00108 0.00352 0.06356 0.06711 -1.50073 D15 -2.54651 0.00368 0.02245 0.05841 0.08082 -2.46570 D16 0.63094 0.00202 0.00256 0.05360 0.05618 0.68711 D17 -0.51705 0.00186 0.02109 0.06059 0.08166 -0.43539 D18 2.66040 0.00020 0.00120 0.05578 0.05702 2.71742 D19 3.12725 0.00053 0.00510 0.02978 0.03497 -3.12097 D20 0.02358 0.00045 -0.01087 0.05522 0.04447 0.06805 D21 0.01715 -0.00009 0.00877 -0.01275 -0.00427 0.01288 D22 -3.08652 -0.00017 -0.00720 0.01270 0.00523 -3.08129 D23 3.12897 -0.00000 0.00820 -0.02647 -0.01811 3.11086 D24 -0.01198 -0.00114 0.00207 -0.05306 -0.05094 -0.06292 D25 -0.04520 0.00071 0.00441 0.01782 0.02239 -0.02280 D26 3.09704 -0.00043 -0.00172 -0.00877 -0.01043 3.08661 D27 -3.09361 -0.00108 -0.04386 0.10577 0.06076 -3.03285 D28 0.03946 0.00060 -0.01022 0.00341 -0.00667 0.03279 D29 0.00995 -0.00080 -0.02782 0.08074 0.05214 0.06209 D30 -3.14017 0.00088 0.00582 -0.02162 -0.01528 3.12773 D31 -1.28095 -0.00079 0.02638 -0.13537 -0.10893 -1.38988 D32 1.83900 -0.00052 0.02753 -0.12093 -0.09333 1.74567 D33 1.89573 -0.00094 0.01159 -0.11198 -0.10047 1.79526 D34 -1.26751 -0.00068 0.01274 -0.09754 -0.08487 -1.35237 D35 3.10349 -0.00312 -0.01972 -0.00187 -0.02149 3.08200 D36 -0.07107 -0.00170 -0.00142 0.00238 0.00109 -0.06997 D37 -0.04660 -0.00151 0.01417 -0.10416 -0.09094 -0.13755 D38 3.06202 -0.00009 0.03246 -0.09991 -0.06836 2.99366 D39 -3.13431 0.00424 0.03540 0.00827 0.04324 -3.09107 D40 0.00807 0.00439 0.02749 0.05678 0.08404 0.09210 D41 0.04558 0.00237 0.01416 0.00288 0.01683 0.06241 D42 -3.09523 0.00252 0.00626 0.05138 0.05763 -3.03760 D43 0.01546 -0.00191 -0.01568 -0.01377 -0.02938 -0.01393 D44 -3.12682 -0.00071 -0.00916 0.01444 0.00539 -3.12143 D45 -3.12687 -0.00205 -0.00829 -0.05906 -0.06741 3.08891 D46 0.01404 -0.00085 -0.00177 -0.03086 -0.03264 -0.01860 D47 0.67119 0.00279 0.09611 -0.01802 0.07803 0.74922 D48 -1.50620 0.00335 0.09703 -0.00787 0.08910 -1.41710 D49 2.71935 0.00284 0.09584 -0.00939 0.08640 2.80575 D50 -2.46966 0.00294 0.08860 0.02798 0.11664 -2.35302 D51 1.63614 0.00349 0.08952 0.03813 0.12771 1.76384 D52 -0.42150 0.00298 0.08833 0.03661 0.12501 -0.29649 D53 3.12377 0.00013 0.00276 0.00251 0.00531 3.12908 D54 -0.01619 0.00024 0.00442 0.00664 0.01110 -0.00509 D55 0.00339 -0.00009 0.00167 -0.01161 -0.00996 -0.00657 D56 -3.13657 0.00001 0.00333 -0.00748 -0.00417 -3.14074 D57 -3.11598 -0.00061 -0.00672 -0.01656 -0.02323 -3.13921 D58 0.00279 0.00016 0.00011 0.00605 0.00619 0.00898 D59 0.00455 -0.00034 -0.00557 -0.00245 -0.00803 -0.00347 D60 3.12332 0.00043 0.00126 0.02015 0.02140 -3.13847 D61 -0.00619 0.00030 0.00148 0.01430 0.01578 0.00959 D62 3.13465 0.00011 -0.00066 0.00924 0.00856 -3.13997 D63 3.13380 0.00020 -0.00016 0.01024 0.01009 -3.13929 D64 -0.00854 0.00001 -0.00230 0.00518 0.00288 -0.00567 D65 0.00128 -0.00009 -0.00089 -0.00330 -0.00418 -0.00290 D66 3.13682 -0.00016 -0.00016 -0.00488 -0.00503 3.13179 D67 -3.13941 0.00016 0.00178 0.00278 0.00455 -3.13486 D68 -0.00386 0.00009 0.00250 0.00120 0.00369 -0.00017 D69 3.08580 -0.00044 0.00394 0.00222 0.00590 3.09170 D70 -0.05421 0.00013 0.02426 -0.06498 -0.04046 -0.09467 D71 -0.05667 -0.00068 0.00137 -0.00367 -0.00257 -0.05924 D72 3.08650 -0.00011 0.02169 -0.07087 -0.04892 3.03758 D73 0.00622 -0.00033 -0.00285 -0.00991 -0.01274 -0.00652 D74 -3.13989 -0.00013 -0.00097 -0.00618 -0.00713 3.13617 D75 -3.12986 -0.00031 -0.00355 -0.00844 -0.01199 3.14134 D76 0.00722 -0.00011 -0.00167 -0.00471 -0.00638 0.00085 D77 -0.00923 0.00053 0.00617 0.01290 0.01909 0.00986 D78 -3.12814 -0.00021 -0.00061 -0.00956 -0.01015 -3.13829 D79 3.13683 0.00033 0.00431 0.00921 0.01354 -3.13282 D80 0.01792 -0.00041 -0.00246 -0.01325 -0.01570 0.00221 D81 0.16746 0.00114 0.00594 0.01452 0.02015 0.18761 D82 3.03675 0.00081 0.02774 -0.03372 -0.00618 3.03057 D83 -2.97572 0.00056 -0.01466 0.08186 0.06740 -2.90832 D84 -0.10643 0.00022 0.00714 0.03362 0.04107 -0.06537 D85 3.04515 0.00086 -0.02180 0.07601 0.05419 3.09934 D86 1.04118 0.00502 -0.01968 0.09759 0.07851 1.11970 D87 -1.24169 -0.00292 -0.02613 0.05619 0.02961 -1.21208 D88 -0.35489 0.00041 -0.00153 0.02947 0.02783 -0.32706 D89 -2.35885 0.00457 0.00058 0.05104 0.05215 -2.30671 D90 1.64146 -0.00337 -0.00586 0.00965 0.00324 1.64470 D91 1.32495 -0.00071 -0.03249 0.06352 0.03093 1.35588 D92 -1.51234 -0.00097 0.00249 0.00813 0.01071 -1.50163 D93 -2.99097 0.00317 -0.02649 0.07680 0.05018 -2.94079 D94 0.45493 0.00291 0.00848 0.02141 0.02996 0.48489 D95 -0.64838 -0.00109 -0.03082 0.05675 0.02586 -0.62252 D96 2.79751 -0.00135 0.00415 0.00136 0.00565 2.80316 D97 2.61622 0.00028 0.02966 -0.04952 -0.01996 2.59625 D98 0.55883 -0.00017 0.03008 -0.05490 -0.02494 0.53390 D99 -1.56898 0.00026 0.02942 -0.04937 -0.02006 -1.58904 D100 -0.82850 -0.00013 -0.00633 0.00359 -0.00261 -0.83111 D101 -2.88589 -0.00058 -0.00590 -0.00178 -0.00758 -2.89347 D102 1.26949 -0.00015 -0.00656 0.00375 -0.00271 1.26678 D103 -2.38518 0.00079 -0.04930 0.12175 0.07237 -2.31281 D104 1.70456 0.00033 -0.05053 0.11806 0.06753 1.77209 D105 -0.37272 0.00107 -0.05243 0.13040 0.07792 -0.29480 D106 1.06720 0.00030 -0.01283 0.06396 0.05114 1.11834 D107 -1.12624 -0.00017 -0.01406 0.06027 0.04630 -1.07994 D108 3.07966 0.00057 -0.01596 0.07261 0.05669 3.13635 D109 2.95796 0.00080 0.00772 -0.01525 -0.00756 2.95041 D110 0.87894 0.00080 0.00841 -0.01596 -0.00757 0.87137 D111 -1.24901 0.00079 0.00714 -0.01516 -0.00804 -1.25706 D112 -1.11350 -0.00070 0.01204 -0.02718 -0.01512 -1.12862 D113 3.09066 -0.00070 0.01273 -0.02789 -0.01513 3.07552 D114 0.96270 -0.00071 0.01146 -0.02709 -0.01560 0.94710 D115 0.96974 -0.00024 0.01031 -0.02432 -0.01402 0.95573 D116 -1.10928 -0.00024 0.01100 -0.02503 -0.01404 -1.12331 D117 3.04595 -0.00025 0.00973 -0.02423 -0.01451 3.03145 D118 -3.12648 0.00087 0.00172 0.00725 0.00895 -3.11753 D119 1.07826 0.00087 0.00305 0.00546 0.00849 1.08675 D120 -1.04609 0.00075 -0.00021 0.00838 0.00816 -1.03793 D121 0.98210 -0.00050 -0.00009 -0.00054 -0.00062 0.98148 D122 -1.09635 -0.00049 0.00124 -0.00232 -0.00108 -1.09742 D123 3.06249 -0.00061 -0.00202 0.00059 -0.00141 3.06108 D124 -1.08594 -0.00016 0.00304 -0.00488 -0.00184 -1.08777 D125 3.11880 -0.00016 0.00437 -0.00667 -0.00230 3.11650 D126 0.99445 -0.00027 0.00111 -0.00375 -0.00263 0.99183 Item Value Threshold Converged? Maximum Force 0.010188 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.493168 0.001800 NO RMS Displacement 0.117063 0.001200 NO Predicted change in Energy=-4.611844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.204978 0.004925 1.921312 2 6 0 -6.013072 1.289823 2.009160 3 8 0 -5.970426 -1.145052 2.037422 4 8 0 -2.025547 -0.387465 -2.543923 5 6 0 -2.766515 -0.286622 -1.617351 6 7 0 -2.355806 0.254546 -0.398113 7 6 0 -3.157711 0.378132 0.721178 8 8 0 -2.749227 0.956125 1.684085 9 7 0 -4.456282 -0.104181 0.641505 10 6 0 -4.938138 -0.613157 -0.565306 11 6 0 -4.157886 -0.714368 -1.635617 12 1 0 -4.447699 0.013295 2.682844 13 1 0 -5.350955 2.143000 1.934446 14 1 0 -6.505526 1.336944 2.976674 15 6 0 -1.028454 0.774669 -0.296414 16 6 0 -6.397994 -1.039320 -0.764503 17 1 0 -4.521982 -1.085326 -2.567666 18 1 0 -6.766976 1.346840 1.237131 19 1 0 -6.471269 -1.118457 2.841304 20 9 0 -7.250818 -0.186603 -0.236409 21 9 0 -6.640561 -2.238288 -0.297902 22 9 0 -6.667560 -1.079556 -2.059291 23 6 0 0.054161 -0.051049 -0.115063 24 6 0 1.362988 0.429800 -0.027110 25 6 0 1.530981 1.810246 -0.120826 26 6 0 0.453803 2.661265 -0.295928 27 6 0 -0.809867 2.131581 -0.387014 28 1 0 -0.093433 -1.108715 -0.042880 29 6 0 2.385498 -0.672182 0.170478 30 17 0 3.078283 2.620376 -0.021792 31 1 0 0.591457 3.721626 -0.362047 32 9 0 -1.831978 2.943545 -0.557325 33 7 0 3.720070 -0.350596 0.214613 34 8 0 2.013538 -1.792323 0.330229 35 1 0 4.008802 0.597714 0.278497 36 16 0 4.900383 -1.499005 0.588154 37 7 0 6.246244 -0.616465 0.433221 38 8 0 4.904762 -2.488096 -0.426833 39 8 0 4.765413 -1.845684 1.959689 40 6 0 6.599194 0.301624 1.513873 41 6 0 6.878276 -0.475180 -0.898960 42 1 0 7.673775 0.386245 1.569088 43 1 0 6.246023 -0.092811 2.452228 44 1 0 6.184996 1.295752 1.364706 45 6 0 8.383514 -0.728268 -0.806174 46 6 0 6.564142 0.868018 -1.557455 47 1 0 6.455417 -1.264336 -1.498710 48 1 0 8.793606 -0.812131 -1.807121 49 1 0 8.584321 -1.652683 -0.277959 50 1 0 8.911500 0.078770 -0.309932 51 1 0 7.028156 0.911834 -2.537044 52 1 0 6.948737 1.700993 -0.976348 53 1 0 5.497018 1.004452 -1.692495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2732788 0.0403603 0.0390025 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.3187626347 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.13D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997447 -0.071381 -0.002003 0.000702 Ang= -8.19 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34159307 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.000689495 0.000313091 0.002050959 2 6 0.001165360 -0.000071007 0.000924046 3 8 -0.003073983 -0.001530033 0.000764756 4 8 0.002161032 0.001158411 0.001612654 5 6 -0.002131816 -0.000135696 -0.005815595 6 7 -0.004711620 -0.000011252 -0.001963879 7 6 0.005116480 0.002085772 0.014501057 8 8 0.000459317 -0.004217170 -0.006524810 9 7 0.000358994 0.000317360 -0.004898555 10 6 0.000451642 0.000447757 0.003277276 11 6 0.000940337 -0.000239047 0.000650292 12 1 -0.000413845 0.001722477 0.000195354 13 1 0.000164707 0.000289461 -0.000050725 14 1 0.000205460 0.000141223 -0.000064888 15 6 -0.001483642 -0.001605309 -0.001236926 16 6 -0.001973503 0.000496315 -0.001731843 17 1 -0.000064918 0.000285602 -0.000008147 18 1 0.002006054 0.001899170 -0.001513553 19 1 -0.000019836 -0.000186178 0.000761435 20 9 -0.000955815 -0.000917813 -0.001261579 21 9 0.000622250 -0.000556405 -0.001214980 22 9 0.001408409 0.000340040 -0.000337784 23 6 -0.000517385 -0.000363376 0.000780623 24 6 -0.002312888 -0.000230246 0.001077052 25 6 0.000107948 0.000371601 0.000481693 26 6 -0.000197321 0.000413739 -0.000031292 27 6 0.001366128 0.000672417 0.001059421 28 1 -0.000078068 -0.000313510 -0.000111466 29 6 0.010268942 -0.000484451 -0.004813010 30 17 0.001522707 -0.000141043 0.002292902 31 1 0.000119173 -0.000089550 0.000141986 32 9 -0.000443496 0.000064727 0.000216732 33 7 -0.005207337 -0.003401183 -0.000822645 34 8 -0.004411417 0.001377891 0.001275973 35 1 -0.001419983 0.000149938 -0.001119875 36 16 0.000752694 0.005111710 -0.003696819 37 7 0.001561962 0.003326913 0.001796184 38 8 0.000368946 -0.005029003 0.001147958 39 8 0.000080026 -0.004034654 0.001137267 40 6 -0.000248340 0.000444484 0.000653607 41 6 -0.000059437 0.000245197 -0.000686721 42 1 -0.000710790 0.000476454 -0.000019576 43 1 -0.000321641 -0.000058087 0.000206963 44 1 -0.000020683 0.000017824 -0.000221123 45 6 -0.000143366 -0.000394836 0.000141055 46 6 0.000064485 0.000730175 0.000021806 47 1 0.000141060 0.000852914 0.000639705 48 1 -0.000033985 0.000008321 0.000017992 49 1 0.000055115 -0.000133327 0.000139598 50 1 0.000599930 0.000016473 -0.000166116 51 1 0.000051974 -0.000005929 0.000204703 52 1 -0.000231365 0.000008644 0.000177744 53 1 -0.000245157 0.000363000 -0.000036887 ------------------------------------------------------------------- Cartesian Forces: Max 0.014501057 RMS 0.002223399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007030247 RMS 0.001727360 Search for a local minimum. Step number 10 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.19D-03 DEPred=-4.61D-03 R= 2.58D-01 Trust test= 2.58D-01 RLast= 5.03D-01 DXMaxT set to 2.12D-01 ITU= 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00230 0.00234 0.00411 Eigenvalues --- 0.00453 0.00560 0.00571 0.00674 0.00709 Eigenvalues --- 0.00881 0.00999 0.01137 0.01175 0.01181 Eigenvalues --- 0.01243 0.01308 0.01378 0.01407 0.01440 Eigenvalues --- 0.01479 0.01545 0.01561 0.01652 0.01718 Eigenvalues --- 0.01955 0.02004 0.02097 0.02144 0.02285 Eigenvalues --- 0.02460 0.02538 0.02716 0.03518 0.03890 Eigenvalues --- 0.04641 0.04796 0.05220 0.05283 0.05291 Eigenvalues --- 0.05377 0.05573 0.05641 0.05740 0.05819 Eigenvalues --- 0.06969 0.07390 0.08430 0.10251 0.10872 Eigenvalues --- 0.11078 0.11381 0.14423 0.15529 0.15831 Eigenvalues --- 0.15918 0.15957 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16011 0.16067 0.16164 Eigenvalues --- 0.17031 0.18259 0.18328 0.18511 0.20494 Eigenvalues --- 0.22023 0.22914 0.23260 0.23398 0.23858 Eigenvalues --- 0.24084 0.24197 0.24509 0.24842 0.24942 Eigenvalues --- 0.24968 0.24981 0.24994 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25192 0.25483 Eigenvalues --- 0.26646 0.27172 0.27646 0.27866 0.27914 Eigenvalues --- 0.28187 0.29171 0.29705 0.30755 0.31857 Eigenvalues --- 0.32793 0.32925 0.33395 0.33680 0.33691 Eigenvalues --- 0.33722 0.33771 0.33791 0.33800 0.33810 Eigenvalues --- 0.33831 0.33867 0.33873 0.33915 0.33988 Eigenvalues --- 0.34003 0.34060 0.34120 0.34536 0.34749 Eigenvalues --- 0.35340 0.36441 0.37273 0.37801 0.38579 Eigenvalues --- 0.39015 0.39401 0.40847 0.41692 0.42418 Eigenvalues --- 0.44685 0.45594 0.49059 0.49461 0.49748 Eigenvalues --- 0.50899 0.53069 0.54756 0.55205 0.56991 Eigenvalues --- 0.57552 0.59256 0.71279 0.71737 0.88621 Eigenvalues --- 0.89196 0.90360 0.92847 RFO step: Lambda=-4.46649690D-03 EMin= 2.26479724D-03 Quartic linear search produced a step of -0.42092. Iteration 1 RMS(Cart)= 0.08857152 RMS(Int)= 0.00188231 Iteration 2 RMS(Cart)= 0.00607705 RMS(Int)= 0.00056181 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00056179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87319 0.00167 0.00109 0.00157 0.00266 2.87585 R2 2.61974 0.00169 -0.00082 0.00566 0.00484 2.62458 R3 2.80951 -0.00263 -0.00267 0.00140 -0.00127 2.80824 R4 2.02956 0.00076 0.00037 0.00091 0.00128 2.03084 R5 2.04570 0.00028 -0.00024 0.00131 0.00108 2.04678 R6 2.05348 0.00014 -0.00025 0.00097 0.00072 2.05419 R7 2.04200 -0.00289 -0.00157 -0.00068 -0.00225 2.03975 R8 1.79054 -0.00017 -0.00087 0.00232 0.00145 1.79198 R9 2.25007 -0.00081 -0.00040 0.00068 0.00028 2.25036 R10 2.63756 -0.00241 -0.00393 0.00546 0.00141 2.63897 R11 2.75097 0.00063 0.00071 0.00012 0.00042 2.75140 R12 2.61243 0.00234 0.00406 -0.00805 -0.00373 2.60870 R13 2.70088 -0.00172 0.00097 -0.00963 -0.00867 2.69221 R14 2.25830 0.00029 0.00013 0.00048 0.00061 2.25891 R15 2.62207 -0.00357 -0.00453 0.00574 0.00163 2.62369 R16 2.63726 -0.00039 -0.00132 0.00362 0.00243 2.63968 R17 2.51028 0.00024 -0.00010 0.00094 0.00057 2.51085 R18 2.89842 -0.00051 -0.00180 0.00315 0.00135 2.89977 R19 2.01669 -0.00008 0.00015 -0.00030 -0.00014 2.01655 R20 2.59571 -0.00094 -0.00111 0.00107 -0.00004 2.59567 R21 2.60289 0.00073 0.00676 -0.01754 -0.01080 2.59209 R22 2.48793 -0.00109 -0.00072 0.00071 -0.00001 2.48792 R23 2.47408 0.00115 0.00030 0.00184 0.00214 2.47623 R24 2.50041 -0.00130 -0.00204 0.00397 0.00193 2.50235 R25 2.64020 0.00051 -0.00205 0.00812 0.00608 2.64628 R26 2.02267 0.00029 0.00096 -0.00202 -0.00106 2.02161 R27 2.63387 0.00397 -0.00019 0.00578 0.00560 2.63947 R28 2.86525 0.00277 0.00013 0.00670 0.00683 2.87207 R29 2.61521 0.00029 -0.00174 0.00712 0.00538 2.62059 R30 3.30581 -0.00015 -0.00141 0.00325 0.00184 3.30765 R31 2.59500 -0.00062 -0.00038 -0.00007 -0.00047 2.59454 R32 2.02447 0.00010 0.00055 -0.00137 -0.00081 2.02365 R33 2.48770 -0.00006 -0.00021 0.00109 0.00088 2.48858 R34 2.59550 -0.00065 -0.00348 0.00995 0.00647 2.60197 R35 2.25075 -0.00020 -0.00075 0.00186 0.00110 2.25185 R36 1.87715 -0.00119 0.00114 -0.00481 -0.00367 1.87349 R37 3.19107 -0.00135 -0.00457 0.01092 0.00635 3.19742 R38 3.05541 0.00621 0.00302 0.01025 0.01327 3.06869 R39 2.67816 0.00110 -0.00122 0.00481 0.00359 2.68175 R40 2.68548 0.00013 -0.00155 0.00518 0.00363 2.68911 R41 2.76137 -0.00079 -0.00206 0.00440 0.00235 2.76372 R42 2.79918 0.00083 0.00040 0.00162 0.00203 2.80120 R43 2.03962 0.00057 -0.00046 0.00205 0.00159 2.04121 R44 2.03601 -0.00029 -0.00047 0.00136 0.00089 2.03690 R45 2.05459 -0.00020 -0.00047 0.00134 0.00087 2.05546 R46 2.88974 -0.00062 -0.00134 0.00251 0.00117 2.89091 R47 2.88855 0.00052 0.00078 -0.00079 -0.00001 2.88854 R48 2.03642 -0.00067 -0.00127 0.00230 0.00103 2.03745 R49 2.05025 0.00004 -0.00051 0.00143 0.00092 2.05116 R50 2.04744 -0.00011 -0.00039 0.00103 0.00064 2.04808 R51 2.04958 0.00040 -0.00025 0.00150 0.00125 2.05083 R52 2.05000 0.00005 -0.00015 0.00052 0.00037 2.05037 R53 2.05229 -0.00016 -0.00067 0.00199 0.00132 2.05361 R54 2.04894 -0.00037 -0.00139 0.00295 0.00156 2.05050 A1 1.98529 0.00134 0.00288 0.00484 0.00773 1.99301 A2 1.95995 0.00479 0.00273 0.00670 0.00944 1.96940 A3 1.90414 -0.00311 -0.00236 -0.00769 -0.01004 1.89410 A4 1.86427 -0.00428 -0.00121 -0.00709 -0.00832 1.85594 A5 1.91389 0.00219 0.00205 0.00351 0.00556 1.91945 A6 1.82954 -0.00106 -0.00464 -0.00055 -0.00517 1.82437 A7 1.91450 -0.00047 0.00000 -0.00105 -0.00105 1.91345 A8 1.90599 -0.00027 0.00069 -0.00283 -0.00215 1.90384 A9 1.95425 0.00193 0.00073 0.00471 0.00544 1.95969 A10 1.88017 -0.00007 -0.00051 -0.00116 -0.00167 1.87849 A11 1.91328 -0.00061 -0.00065 0.00003 -0.00062 1.91267 A12 1.89406 -0.00058 -0.00031 0.00008 -0.00023 1.89383 A13 1.91733 -0.00016 -0.00125 0.00277 0.00152 1.91884 A14 2.12880 -0.00155 -0.00256 0.00111 -0.00138 2.12742 A15 2.16534 0.00157 0.00369 -0.00411 -0.00035 2.16499 A16 1.98902 -0.00001 -0.00131 0.00299 0.00173 1.99075 A17 2.17881 0.00008 0.00091 -0.00242 -0.00082 2.17799 A18 2.06751 -0.00171 -0.00819 0.02024 0.01170 2.07921 A19 2.03596 0.00162 0.00741 -0.01795 -0.01087 2.02509 A20 2.09132 0.00515 0.01100 -0.01140 -0.00450 2.08682 A21 2.05478 -0.00048 -0.00090 0.00161 -0.00152 2.05326 A22 2.13446 -0.00435 -0.00901 0.01880 0.00554 2.14000 A23 1.97834 -0.00236 -0.00611 0.01096 0.00402 1.98236 A24 2.21090 0.00116 0.00476 -0.00787 -0.00396 2.20694 A25 2.09389 0.00120 0.00114 -0.00255 -0.00050 2.09339 A26 2.11967 -0.00061 -0.00049 -0.00049 -0.00149 2.11818 A27 2.14394 -0.00092 -0.00029 0.00079 -0.00064 2.14330 A28 2.01889 0.00161 0.00107 0.00203 0.00197 2.02086 A29 2.12810 -0.00025 0.00053 -0.00193 -0.00150 2.12659 A30 2.02548 -0.00010 -0.00068 0.00113 0.00051 2.02600 A31 2.12914 0.00039 0.00035 0.00098 0.00139 2.13053 A32 2.12070 -0.00046 -0.00276 0.00872 0.00598 2.12668 A33 2.09579 -0.00005 0.00265 -0.01082 -0.00816 2.08763 A34 2.06668 0.00051 0.00004 0.00215 0.00219 2.06887 A35 1.96546 0.00169 -0.00041 0.00945 0.00903 1.97449 A36 1.96547 -0.00091 0.00156 -0.01053 -0.00895 1.95653 A37 1.90651 0.00018 -0.00309 0.00723 0.00412 1.91064 A38 1.90728 -0.00127 0.00279 -0.00999 -0.00718 1.90010 A39 1.85484 -0.00050 -0.00102 -0.00151 -0.00255 1.85229 A40 1.85788 0.00080 -0.00005 0.00586 0.00582 1.86370 A41 2.14096 0.00103 -0.00120 0.00493 0.00374 2.14470 A42 2.08775 -0.00069 0.00015 -0.00318 -0.00303 2.08472 A43 2.05446 -0.00034 0.00106 -0.00175 -0.00070 2.05376 A44 2.03706 -0.00157 0.00104 -0.00619 -0.00513 2.03194 A45 1.97123 -0.00507 0.00081 -0.01229 -0.01149 1.95974 A46 2.27486 0.00664 -0.00184 0.01844 0.01659 2.29145 A47 2.12204 -0.00027 0.00241 -0.00693 -0.00451 2.11753 A48 2.16696 0.00468 -0.00257 0.01707 0.01449 2.18145 A49 1.99417 -0.00442 0.00017 -0.01016 -0.01001 1.98416 A50 2.07998 0.00075 -0.00215 0.00805 0.00590 2.08588 A51 2.11350 -0.00020 -0.00003 0.00031 0.00028 2.11379 A52 2.08971 -0.00056 0.00217 -0.00836 -0.00619 2.08352 A53 2.11960 -0.00045 -0.00014 -0.00212 -0.00223 2.11737 A54 2.08623 0.00023 0.00059 -0.00311 -0.00246 2.08377 A55 2.07734 0.00023 -0.00054 0.00514 0.00465 2.08199 A56 2.08207 0.00703 0.00067 0.01153 0.00878 2.09085 A57 2.08334 -0.00150 0.00609 -0.01732 -0.01461 2.06873 A58 2.11688 -0.00536 -0.00639 0.01121 0.00132 2.11820 A59 2.10368 0.00221 0.00619 -0.01307 -0.00685 2.09683 A60 2.12592 -0.00202 -0.00705 0.02232 0.01530 2.14122 A61 2.01734 -0.00028 0.00336 -0.01175 -0.00835 2.00899 A62 1.76136 0.00255 0.01147 -0.02483 -0.01344 1.74792 A63 1.89480 -0.00418 -0.01514 0.02448 0.00960 1.90440 A64 1.88916 -0.00298 -0.00908 0.00819 -0.00063 1.88853 A65 1.88572 0.00369 0.00970 -0.00744 0.00219 1.88791 A66 1.88042 0.00270 0.00778 -0.00614 0.00159 1.88200 A67 2.11910 -0.00099 -0.00257 0.00021 -0.00184 2.11726 A68 2.06364 0.00070 -0.00417 0.00938 0.00522 2.06886 A69 2.08681 0.00338 0.00448 -0.00435 0.00017 2.08698 A70 2.09684 -0.00394 -0.00247 -0.00319 -0.00564 2.09120 A71 1.90453 -0.00089 -0.00256 0.00243 -0.00013 1.90439 A72 1.91229 -0.00024 -0.00184 0.00278 0.00095 1.91325 A73 1.96167 0.00036 0.00426 -0.00882 -0.00456 1.95711 A74 1.88652 0.00049 0.00038 0.00106 0.00144 1.88796 A75 1.89085 0.00022 -0.00075 0.00246 0.00171 1.89256 A76 1.90642 0.00007 0.00038 0.00043 0.00081 1.90722 A77 1.92799 -0.00125 -0.00591 0.00770 0.00176 1.92975 A78 1.96445 0.00119 0.00706 -0.01249 -0.00541 1.95904 A79 1.83719 0.00043 0.00006 0.00647 0.00656 1.84375 A80 1.95397 -0.00031 -0.00206 0.00053 -0.00155 1.95242 A81 1.87425 0.00031 0.00038 -0.00148 -0.00109 1.87316 A82 1.89981 -0.00036 0.00041 -0.00004 0.00039 1.90020 A83 1.90591 0.00015 -0.00078 0.00233 0.00156 1.90747 A84 1.93182 -0.00023 0.00027 -0.00190 -0.00163 1.93019 A85 1.96470 -0.00034 0.00010 -0.00107 -0.00098 1.96372 A86 1.88997 0.00008 0.00026 -0.00008 0.00018 1.89014 A87 1.87091 0.00024 0.00053 0.00030 0.00083 1.87174 A88 1.89820 0.00013 -0.00036 0.00052 0.00015 1.89835 A89 1.91410 0.00017 0.00158 -0.00544 -0.00386 1.91024 A90 1.95056 0.00023 -0.00063 0.00328 0.00265 1.95321 A91 1.94603 0.00012 0.00073 -0.00051 0.00022 1.94625 A92 1.87625 -0.00023 -0.00067 0.00112 0.00046 1.87670 A93 1.87909 -0.00024 -0.00093 0.00091 -0.00002 1.87907 A94 1.89512 -0.00009 -0.00016 0.00066 0.00049 1.89561 D1 3.11848 0.00057 0.00056 -0.00259 -0.00205 3.11644 D2 1.06168 0.00109 0.00077 0.00109 0.00185 1.06352 D3 -1.03647 0.00076 0.00023 -0.00011 0.00010 -1.03637 D4 -1.04471 -0.00044 0.00326 -0.00321 0.00007 -1.04464 D5 -3.10151 0.00009 0.00347 0.00047 0.00396 -3.09755 D6 1.08352 -0.00024 0.00293 -0.00073 0.00222 1.08574 D7 0.97573 -0.00088 -0.00232 -0.00477 -0.00708 0.96865 D8 -1.08107 -0.00036 -0.00211 -0.00108 -0.00319 -1.08427 D9 3.10396 -0.00068 -0.00265 -0.00229 -0.00493 3.09903 D10 -0.96466 0.00220 -0.00427 0.02415 0.01985 -0.94481 D11 -3.13708 -0.00166 -0.00882 0.01757 0.00876 -3.12832 D12 1.17273 0.00074 -0.00377 0.02019 0.01644 1.18917 D13 1.62964 -0.00338 -0.03862 -0.06490 -0.10349 1.52616 D14 -1.50073 -0.00405 -0.02825 -0.12058 -0.14884 -1.64958 D15 -2.46570 -0.00159 -0.03402 -0.05941 -0.09343 -2.55913 D16 0.68711 -0.00226 -0.02365 -0.11510 -0.13878 0.54833 D17 -0.43539 -0.00150 -0.03437 -0.05883 -0.09318 -0.52857 D18 2.71742 -0.00217 -0.02400 -0.11452 -0.13853 2.57889 D19 -3.12097 -0.00158 -0.01472 -0.02265 -0.03742 3.12480 D20 0.06805 -0.00148 -0.01872 -0.01884 -0.03753 0.03052 D21 0.01288 -0.00049 0.00180 -0.02403 -0.02204 -0.00916 D22 -3.08129 -0.00040 -0.00220 -0.02022 -0.02215 -3.10344 D23 3.11086 0.00005 0.00762 0.00828 0.01588 3.12674 D24 -0.06292 0.00154 0.02144 0.01467 0.03612 -0.02679 D25 -0.02280 -0.00104 -0.00943 0.00966 0.00013 -0.02267 D26 3.08661 0.00044 0.00439 0.01605 0.02037 3.10698 D27 -3.03285 -0.00286 -0.02557 -0.08317 -0.10785 -3.14070 D28 0.03279 0.00170 0.00281 0.04785 0.05047 0.08326 D29 0.06209 -0.00303 -0.02195 -0.08598 -0.10720 -0.04510 D30 3.12773 0.00153 0.00643 0.04504 0.05112 -3.10433 D31 -1.38988 -0.00033 0.04585 -0.01993 0.02588 -1.36400 D32 1.74567 -0.00052 0.03928 -0.01139 0.02786 1.77352 D33 1.79526 -0.00021 0.04229 -0.01675 0.02557 1.82084 D34 -1.35237 -0.00040 0.03572 -0.00821 0.02754 -1.32483 D35 3.08200 -0.00208 0.00905 -0.10748 -0.09855 2.98345 D36 -0.06997 -0.00146 -0.00046 -0.05596 -0.05648 -0.12645 D37 -0.13755 0.00304 0.03828 0.02558 0.06446 -0.07308 D38 2.99366 0.00367 0.02878 0.07709 0.10654 3.10020 D39 -3.09107 0.00069 -0.01820 0.10366 0.08564 -3.00543 D40 0.09210 -0.00187 -0.03537 0.03307 -0.00214 0.08997 D41 0.06241 -0.00000 -0.00708 0.04457 0.03764 0.10006 D42 -3.03760 -0.00257 -0.02426 -0.02603 -0.05014 -3.08774 D43 -0.01393 0.00135 0.01237 -0.02086 -0.00853 -0.02246 D44 -3.12143 -0.00021 -0.00227 -0.02763 -0.02997 3.13179 D45 3.08891 0.00369 0.02837 0.04493 0.07335 -3.12093 D46 -0.01860 0.00213 0.01374 0.03816 0.05192 0.03332 D47 0.74922 0.00032 -0.03284 0.05199 0.01920 0.76842 D48 -1.41710 0.00141 -0.03750 0.06620 0.02878 -1.38833 D49 2.80575 0.00085 -0.03637 0.06065 0.02436 2.83011 D50 -2.35302 -0.00206 -0.04910 -0.01478 -0.06396 -2.41698 D51 1.76384 -0.00097 -0.05376 -0.00056 -0.05439 1.70946 D52 -0.29649 -0.00153 -0.05262 -0.00612 -0.05880 -0.35529 D53 3.12908 0.00001 -0.00223 0.00648 0.00424 3.13332 D54 -0.00509 -0.00017 -0.00467 0.00668 0.00200 -0.00309 D55 -0.00657 0.00020 0.00419 -0.00188 0.00232 -0.00424 D56 -3.14074 0.00002 0.00175 -0.00168 0.00009 -3.14065 D57 -3.13921 0.00019 0.00978 -0.01537 -0.00560 3.13838 D58 0.00898 -0.00018 -0.00261 0.00178 -0.00084 0.00814 D59 -0.00347 0.00000 0.00338 -0.00707 -0.00368 -0.00715 D60 -3.13847 -0.00037 -0.00901 0.01009 0.00108 -3.13739 D61 0.00959 -0.00027 -0.00664 0.00491 -0.00174 0.00785 D62 -3.13997 -0.00019 -0.00360 -0.00012 -0.00372 3.13950 D63 -3.13929 -0.00010 -0.00425 0.00470 0.00045 -3.13884 D64 -0.00567 -0.00002 -0.00121 -0.00032 -0.00153 -0.00719 D65 -0.00290 0.00014 0.00176 0.00073 0.00248 -0.00041 D66 3.13179 0.00003 0.00212 -0.00273 -0.00064 3.13115 D67 -3.13486 0.00012 -0.00191 0.00700 0.00510 -3.12976 D68 -0.00017 0.00001 -0.00155 0.00354 0.00198 0.00180 D69 3.09170 -0.00230 -0.00248 -0.08558 -0.08753 3.00416 D70 -0.09467 0.00178 0.01703 0.05075 0.06726 -0.02741 D71 -0.05924 -0.00226 0.00108 -0.09165 -0.09004 -0.14928 D72 3.03758 0.00181 0.02059 0.04469 0.06475 3.10233 D73 -0.00652 0.00005 0.00536 -0.00923 -0.00388 -0.01040 D74 3.13617 0.00002 0.00300 -0.00467 -0.00167 3.13450 D75 3.14134 0.00012 0.00505 -0.00619 -0.00117 3.14017 D76 0.00085 0.00009 0.00268 -0.00163 0.00103 0.00188 D77 0.00986 -0.00013 -0.00804 0.01254 0.00449 0.01435 D78 -3.13829 0.00025 0.00427 -0.00456 -0.00029 -3.13858 D79 -3.13282 -0.00010 -0.00570 0.00805 0.00233 -3.13049 D80 0.00221 0.00027 0.00661 -0.00905 -0.00245 -0.00024 D81 0.18761 0.00186 -0.00848 0.08973 0.08161 0.26922 D82 3.03057 0.00147 0.00260 0.07761 0.08055 3.11111 D83 -2.90832 -0.00240 -0.02837 -0.04856 -0.07726 -2.98558 D84 -0.06537 -0.00280 -0.01729 -0.06068 -0.07833 -0.14369 D85 3.09934 0.00020 -0.02281 0.03485 0.01204 3.11138 D86 1.11970 -0.00357 -0.03305 0.04559 0.01232 1.13201 D87 -1.21208 0.00327 -0.01246 0.01998 0.00773 -1.20435 D88 -0.32706 0.00025 -0.01171 0.02271 0.01101 -0.31605 D89 -2.30671 -0.00353 -0.02195 0.03345 0.01129 -2.29542 D90 1.64470 0.00332 -0.00136 0.00784 0.00670 1.65140 D91 1.35588 0.00028 -0.01302 0.01794 0.00493 1.36082 D92 -1.50163 0.00040 -0.00451 0.01134 0.00682 -1.49480 D93 -2.94079 -0.00193 -0.02112 0.03151 0.01042 -2.93037 D94 0.48489 -0.00180 -0.01261 0.02491 0.01230 0.49720 D95 -0.62252 0.00153 -0.01089 0.02174 0.01085 -0.61167 D96 2.80316 0.00166 -0.00238 0.01514 0.01273 2.81589 D97 2.59625 -0.00050 0.00840 0.00108 0.00951 2.60576 D98 0.53390 -0.00043 0.01050 -0.00325 0.00728 0.54118 D99 -1.58904 -0.00060 0.00845 0.00017 0.00865 -1.58040 D100 -0.83111 0.00061 0.00110 0.00754 0.00860 -0.82251 D101 -2.89347 0.00068 0.00319 0.00321 0.00637 -2.88709 D102 1.26678 0.00051 0.00114 0.00663 0.00774 1.27452 D103 -2.31281 0.00056 -0.03046 0.05006 0.01963 -2.29318 D104 1.77209 0.00104 -0.02842 0.05284 0.02442 1.79651 D105 -0.29480 0.00056 -0.03280 0.05556 0.02280 -0.27200 D106 1.11834 -0.00010 -0.02152 0.04127 0.01974 1.13807 D107 -1.07994 0.00037 -0.01949 0.04406 0.02453 -1.05542 D108 3.13635 -0.00010 -0.02386 0.04678 0.02291 -3.12393 D109 2.95041 -0.00007 0.00318 0.01366 0.01685 2.96726 D110 0.87137 -0.00012 0.00319 0.01346 0.01665 0.88802 D111 -1.25706 0.00012 0.00339 0.01493 0.01832 -1.23874 D112 -1.12862 0.00031 0.00636 0.00356 0.00991 -1.11871 D113 3.07552 0.00026 0.00637 0.00335 0.00971 3.08523 D114 0.94710 0.00049 0.00657 0.00482 0.01138 0.95848 D115 0.95573 -0.00011 0.00590 0.00288 0.00878 0.96451 D116 -1.12331 -0.00016 0.00591 0.00267 0.00858 -1.11473 D117 3.03145 0.00007 0.00611 0.00414 0.01025 3.04170 D118 -3.11753 -0.00063 -0.00377 0.00343 -0.00033 -3.11786 D119 1.08675 -0.00060 -0.00357 0.00352 -0.00003 1.08671 D120 -1.03793 -0.00074 -0.00343 0.00070 -0.00272 -1.04065 D121 0.98148 0.00034 0.00026 0.00252 0.00277 0.98425 D122 -1.09742 0.00037 0.00045 0.00262 0.00306 -1.09436 D123 3.06108 0.00024 0.00059 -0.00020 0.00038 3.06147 D124 -1.08777 0.00037 0.00077 0.00405 0.00481 -1.08296 D125 3.11650 0.00040 0.00097 0.00414 0.00511 3.12161 D126 0.99183 0.00027 0.00111 0.00132 0.00242 0.99425 Item Value Threshold Converged? Maximum Force 0.007030 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.290824 0.001800 NO RMS Displacement 0.088209 0.001200 NO Predicted change in Energy=-3.617283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.200573 0.106458 1.883314 2 6 0 -5.943875 1.427266 2.020968 3 8 0 -6.014258 -1.015961 1.967240 4 8 0 -1.980550 -0.509480 -2.517291 5 6 0 -2.735298 -0.353116 -1.609547 6 7 0 -2.349581 0.290609 -0.431833 7 6 0 -3.178429 0.520548 0.647898 8 8 0 -2.749436 1.082868 1.611567 9 7 0 -4.461269 -0.008238 0.599322 10 6 0 -4.923027 -0.610920 -0.573185 11 6 0 -4.123024 -0.793581 -1.618191 12 1 0 -4.437287 0.063897 2.638635 13 1 0 -5.239323 2.248339 1.970293 14 1 0 -6.423895 1.465023 2.995542 15 6 0 -1.026465 0.808039 -0.325649 16 6 0 -6.350314 -1.154370 -0.722108 17 1 0 -4.461439 -1.260541 -2.516051 18 1 0 -6.700435 1.552227 1.261308 19 1 0 -6.521428 -0.988615 2.768028 20 9 0 -7.266525 -0.339918 -0.241975 21 9 0 -6.491527 -2.329588 -0.159995 22 9 0 -6.632088 -1.308655 -2.006735 23 6 0 0.050432 -0.003607 -0.064469 24 6 0 1.360766 0.480284 0.034820 25 6 0 1.529979 1.856012 -0.137356 26 6 0 0.450947 2.688720 -0.393052 27 6 0 -0.808985 2.152154 -0.491626 28 1 0 -0.102454 -1.054264 0.066657 29 6 0 2.361880 -0.623819 0.332530 30 17 0 3.061620 2.698165 -0.045011 31 1 0 0.583794 3.743934 -0.518105 32 9 0 -1.830049 2.946497 -0.737946 33 7 0 3.711062 -0.350648 0.301715 34 8 0 1.957275 -1.735439 0.475973 35 1 0 4.029295 0.588205 0.314827 36 16 0 4.886963 -1.512383 0.662956 37 7 0 6.235051 -0.641317 0.416205 38 8 0 4.839644 -2.540796 -0.313791 39 8 0 4.807551 -1.808145 2.052628 40 6 0 6.652776 0.307042 1.448204 41 6 0 6.801172 -0.540567 -0.950056 42 1 0 7.729730 0.389572 1.437675 43 1 0 6.353007 -0.057337 2.417327 44 1 0 6.230377 1.296870 1.290349 45 6 0 8.303206 -0.830164 -0.932100 46 6 0 6.488282 0.802972 -1.608441 47 1 0 6.329573 -1.325852 -1.518715 48 1 0 8.662169 -0.925742 -1.951985 49 1 0 8.506154 -1.758831 -0.411520 50 1 0 8.874104 -0.035131 -0.463306 51 1 0 6.901515 0.818653 -2.611558 52 1 0 6.925232 1.634142 -1.061452 53 1 0 5.418721 0.966416 -1.690384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2650752 0.0407487 0.0391955 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4201.9128263929 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.15D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999762 0.021802 -0.000226 -0.000149 Ang= 2.50 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34107518 A.U. after 14 cycles NFock= 14 Conv=0.21D-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 -0.000393206 0.000166168 -0.000151790 2 6 -0.000230559 0.000238646 -0.000803934 3 8 0.003998735 0.003984199 -0.001358866 4 8 0.001597040 0.000575946 -0.000584882 5 6 -0.000474206 0.002409951 0.000195432 6 7 -0.003787052 -0.003093276 0.003586647 7 6 -0.003622580 -0.003383940 -0.013298401 8 8 0.005541927 -0.005854917 0.005049944 9 7 0.001695471 0.001874922 0.004621033 10 6 -0.002195815 -0.001345957 -0.003681946 11 6 0.002030809 -0.000176917 0.000837237 12 1 -0.000088070 0.000953816 -0.001175936 13 1 -0.000278060 -0.000557299 -0.000036376 14 1 -0.000177485 -0.000026778 0.000168559 15 6 -0.005190566 -0.001155825 -0.002450074 16 6 0.002619911 -0.001862409 0.000078474 17 1 0.000039960 0.000050472 0.000804208 18 1 -0.001385260 -0.000993854 0.000751473 19 1 -0.000526446 0.000403350 0.001066232 20 9 0.001000942 0.002284228 0.002094166 21 9 -0.004371247 -0.000416821 0.001066888 22 9 0.001159194 0.001838089 -0.001758454 23 6 -0.000029319 0.001101656 0.000386382 24 6 0.003985501 -0.001183248 -0.000253231 25 6 0.001641891 -0.001823314 0.001749837 26 6 -0.001046511 0.001137500 -0.000265438 27 6 0.002831767 0.004677058 0.002497874 28 1 -0.000035294 -0.000322267 -0.000136076 29 6 -0.011658792 -0.000943111 0.007168891 30 17 -0.001328015 -0.001334255 -0.002924968 31 1 0.000065808 0.000669662 0.000123689 32 9 -0.000094517 0.000899289 0.000572977 33 7 0.000419259 -0.007761627 -0.002241317 34 8 0.003744130 0.004725607 -0.005694456 35 1 0.001163979 0.002308891 0.000832870 36 16 0.001633815 0.009027284 -0.003503842 37 7 -0.000257611 0.000137931 -0.000184199 38 8 0.004385856 -0.003779709 0.002159450 39 8 -0.001757110 -0.003494197 0.003340633 40 6 -0.000575282 -0.001011729 0.000990388 41 6 0.000725193 0.000472302 -0.000594948 42 1 -0.000581528 -0.000260462 0.000236744 43 1 -0.000501095 -0.000030573 0.000376120 44 1 0.000195759 0.000315510 -0.000865554 45 6 0.000139684 -0.000582454 -0.000226536 46 6 -0.000579680 0.000588988 0.000652294 47 1 0.000740275 0.000495274 0.000442620 48 1 0.000292128 -0.000165498 -0.000070014 49 1 0.000149483 0.000067568 0.000334527 50 1 0.000133553 -0.000310561 -0.000197896 51 1 0.000381384 -0.000005877 0.000498163 52 1 -0.000753823 -0.000452219 0.000030765 53 1 -0.000394327 0.000924786 -0.000255382 ------------------------------------------------------------------- Cartesian Forces: Max 0.013298401 RMS 0.002628974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008736599 RMS 0.002339330 Search for a local minimum. Step number 11 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 5.18D-04 DEPred=-3.62D-03 R=-1.43D-01 Trust test=-1.43D-01 RLast= 4.98D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00230 0.00234 0.00411 Eigenvalues --- 0.00453 0.00558 0.00573 0.00668 0.00758 Eigenvalues --- 0.00879 0.01007 0.01142 0.01181 0.01196 Eigenvalues --- 0.01296 0.01360 0.01376 0.01408 0.01436 Eigenvalues --- 0.01481 0.01561 0.01626 0.01706 0.01894 Eigenvalues --- 0.01961 0.02005 0.02098 0.02174 0.02312 Eigenvalues --- 0.02477 0.02585 0.03547 0.03746 0.04422 Eigenvalues --- 0.04645 0.04944 0.05275 0.05291 0.05342 Eigenvalues --- 0.05399 0.05594 0.05637 0.05777 0.05825 Eigenvalues --- 0.07001 0.07388 0.08486 0.10609 0.10997 Eigenvalues --- 0.11039 0.11431 0.12963 0.15519 0.15833 Eigenvalues --- 0.15933 0.15959 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16013 0.16095 0.16161 Eigenvalues --- 0.17025 0.18235 0.18305 0.18447 0.20909 Eigenvalues --- 0.22243 0.22913 0.23297 0.23438 0.23860 Eigenvalues --- 0.24085 0.24212 0.24499 0.24727 0.24912 Eigenvalues --- 0.24952 0.24967 0.24976 0.24994 0.24997 Eigenvalues --- 0.24998 0.24999 0.25005 0.25270 0.25405 Eigenvalues --- 0.26530 0.27330 0.27812 0.27865 0.27882 Eigenvalues --- 0.28399 0.28902 0.29498 0.30122 0.31781 Eigenvalues --- 0.32799 0.32926 0.33324 0.33687 0.33716 Eigenvalues --- 0.33770 0.33789 0.33793 0.33810 0.33829 Eigenvalues --- 0.33860 0.33866 0.33890 0.33924 0.33980 Eigenvalues --- 0.34007 0.34057 0.34202 0.34350 0.34658 Eigenvalues --- 0.35000 0.36427 0.37262 0.37788 0.38579 Eigenvalues --- 0.39015 0.39402 0.40897 0.41715 0.42513 Eigenvalues --- 0.44136 0.45508 0.48940 0.49489 0.49769 Eigenvalues --- 0.50976 0.53101 0.54753 0.55189 0.56989 Eigenvalues --- 0.57556 0.59249 0.71286 0.71758 0.88671 Eigenvalues --- 0.89351 0.92817 0.93630 RFO step: Lambda=-2.84511655D-03 EMin= 2.25868240D-03 Quartic linear search produced a step of -0.54406. Iteration 1 RMS(Cart)= 0.09904244 RMS(Int)= 0.00219738 Iteration 2 RMS(Cart)= 0.00544375 RMS(Int)= 0.00023892 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00023884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87585 -0.00138 -0.00145 0.00146 0.00001 2.87586 R2 2.62458 -0.00481 -0.00263 -0.00199 -0.00462 2.61995 R3 2.80824 -0.00062 0.00069 -0.00568 -0.00499 2.80325 R4 2.03084 0.00141 -0.00070 0.00298 0.00228 2.03313 R5 2.04678 -0.00060 -0.00059 -0.00050 -0.00109 2.04569 R6 2.05419 -0.00020 -0.00039 -0.00014 -0.00053 2.05367 R7 2.03975 0.00151 0.00122 -0.00264 -0.00142 2.03833 R8 1.79198 -0.00098 -0.00079 -0.00137 -0.00216 1.78983 R9 2.25036 -0.00110 -0.00015 -0.00135 -0.00150 2.24885 R10 2.63897 -0.00346 -0.00077 -0.00719 -0.00790 2.63108 R11 2.75140 0.00019 -0.00023 0.00158 0.00155 2.75295 R12 2.60870 0.00527 0.00203 0.00701 0.00891 2.61761 R13 2.69221 0.00242 0.00472 -0.00268 0.00204 2.69425 R14 2.25891 -0.00025 -0.00033 0.00017 -0.00016 2.25875 R15 2.62369 -0.00623 -0.00089 -0.01010 -0.01118 2.61252 R16 2.63968 0.00052 -0.00132 -0.00097 -0.00236 2.63733 R17 2.51085 -0.00020 -0.00031 0.00038 0.00019 2.51104 R18 2.89977 -0.00156 -0.00073 -0.00330 -0.00403 2.89574 R19 2.01655 0.00026 0.00008 0.00045 0.00053 2.01708 R20 2.59567 -0.00067 0.00002 -0.00212 -0.00210 2.59357 R21 2.59209 0.00808 0.00587 0.00878 0.01466 2.60675 R22 2.48792 0.00091 0.00001 -0.00148 -0.00147 2.48644 R23 2.47623 0.00017 -0.00117 0.00158 0.00041 2.47664 R24 2.50235 -0.00234 -0.00105 -0.00391 -0.00496 2.49739 R25 2.64628 -0.00231 -0.00331 -0.00101 -0.00432 2.64196 R26 2.02161 0.00029 0.00058 0.00097 0.00155 2.02316 R27 2.63947 -0.00349 -0.00305 0.00190 -0.00115 2.63832 R28 2.87207 -0.00131 -0.00371 0.00352 -0.00019 2.87188 R29 2.62059 -0.00290 -0.00293 -0.00149 -0.00442 2.61617 R30 3.30765 -0.00132 -0.00100 -0.00160 -0.00260 3.30505 R31 2.59454 -0.00012 0.00025 -0.00088 -0.00063 2.59391 R32 2.02365 0.00049 0.00044 0.00069 0.00114 2.02479 R33 2.48858 0.00006 -0.00048 0.00001 -0.00047 2.48811 R34 2.60197 -0.00454 -0.00352 -0.00345 -0.00697 2.59500 R35 2.25185 -0.00170 -0.00060 -0.00108 -0.00168 2.25018 R36 1.87349 0.00264 0.00199 0.00050 0.00250 1.87598 R37 3.19742 -0.00359 -0.00345 -0.00603 -0.00948 3.18793 R38 3.06869 0.00035 -0.00722 0.01045 0.00323 3.07191 R39 2.68175 -0.00296 -0.00195 -0.00205 -0.00400 2.67775 R40 2.68911 -0.00293 -0.00197 -0.00264 -0.00461 2.68449 R41 2.76372 -0.00185 -0.00128 -0.00357 -0.00485 2.75887 R42 2.80120 0.00012 -0.00110 0.00061 -0.00049 2.80071 R43 2.04121 -0.00019 -0.00087 0.00072 -0.00015 2.04106 R44 2.03690 -0.00053 -0.00048 -0.00127 -0.00175 2.03515 R45 2.05546 -0.00059 -0.00047 -0.00123 -0.00170 2.05376 R46 2.89091 -0.00096 -0.00064 -0.00243 -0.00306 2.88784 R47 2.88854 0.00077 0.00000 0.00215 0.00215 2.89070 R48 2.03745 -0.00086 -0.00056 -0.00230 -0.00286 2.03458 R49 2.05116 -0.00033 -0.00050 -0.00043 -0.00093 2.05023 R50 2.04808 -0.00036 -0.00035 -0.00077 -0.00112 2.04696 R51 2.05083 -0.00016 -0.00068 0.00036 -0.00031 2.05051 R52 2.05037 -0.00007 -0.00020 -0.00023 -0.00043 2.04995 R53 2.05361 -0.00086 -0.00072 -0.00135 -0.00207 2.05154 R54 2.05050 -0.00099 -0.00085 -0.00143 -0.00227 2.04822 A1 1.99301 -0.00144 -0.00420 0.00724 0.00302 1.99604 A2 1.96940 -0.00321 -0.00514 0.00808 0.00293 1.97233 A3 1.89410 0.00235 0.00546 -0.00650 -0.00105 1.89305 A4 1.85594 0.00382 0.00453 -0.00328 0.00127 1.85721 A5 1.91945 -0.00127 -0.00303 0.00291 -0.00012 1.91933 A6 1.82437 -0.00020 0.00281 -0.00977 -0.00697 1.81741 A7 1.91345 0.00031 0.00057 -0.00073 -0.00016 1.91329 A8 1.90384 0.00040 0.00117 -0.00003 0.00114 1.90499 A9 1.95969 -0.00169 -0.00296 0.00218 -0.00078 1.95890 A10 1.87849 0.00003 0.00091 -0.00068 0.00023 1.87873 A11 1.91267 0.00053 0.00034 -0.00080 -0.00047 1.91220 A12 1.89383 0.00049 0.00012 -0.00004 0.00009 1.89391 A13 1.91884 -0.00047 -0.00083 -0.00107 -0.00189 1.91695 A14 2.12742 -0.00128 0.00075 -0.00595 -0.00543 2.12199 A15 2.16499 0.00192 0.00019 0.00790 0.00784 2.17283 A16 1.99075 -0.00065 -0.00094 -0.00230 -0.00344 1.98731 A17 2.17799 -0.00047 0.00045 0.00125 0.00136 2.17935 A18 2.07921 -0.00501 -0.00637 -0.01044 -0.01668 2.06253 A19 2.02509 0.00547 0.00591 0.00872 0.01477 2.03986 A20 2.08682 0.00844 0.00245 0.02227 0.02670 2.11352 A21 2.05326 0.00063 0.00083 -0.00241 -0.00048 2.05278 A22 2.14000 -0.00874 -0.00302 -0.02252 -0.02358 2.11642 A23 1.98236 -0.00837 -0.00219 -0.01810 -0.01996 1.96240 A24 2.20694 0.00798 0.00215 0.01546 0.01795 2.22489 A25 2.09339 0.00042 0.00027 0.00259 0.00246 2.09584 A26 2.11818 -0.00062 0.00081 -0.00236 -0.00158 2.11659 A27 2.14330 0.00321 0.00035 0.00428 0.00487 2.14817 A28 2.02086 -0.00249 -0.00107 -0.00164 -0.00247 2.01839 A29 2.12659 0.00081 0.00082 0.00108 0.00201 2.12860 A30 2.02600 -0.00044 -0.00028 -0.00126 -0.00155 2.02445 A31 2.13053 -0.00038 -0.00076 0.00030 -0.00046 2.13007 A32 2.12668 -0.00237 -0.00325 -0.00238 -0.00564 2.12103 A33 2.08763 0.00329 0.00444 0.00105 0.00547 2.09310 A34 2.06887 -0.00092 -0.00119 0.00130 0.00010 2.06897 A35 1.97449 -0.00325 -0.00491 0.00459 -0.00037 1.97412 A36 1.95653 0.00322 0.00487 0.00070 0.00553 1.96205 A37 1.91064 -0.00362 -0.00224 -0.01014 -0.01240 1.89824 A38 1.90010 0.00352 0.00391 0.00896 0.01280 1.91290 A39 1.85229 0.00168 0.00139 -0.00402 -0.00265 1.84963 A40 1.86370 -0.00158 -0.00317 -0.00070 -0.00387 1.85983 A41 2.14470 -0.00168 -0.00203 -0.00119 -0.00323 2.14147 A42 2.08472 0.00066 0.00165 -0.00022 0.00143 2.08615 A43 2.05376 0.00102 0.00038 0.00143 0.00181 2.05556 A44 2.03194 0.00231 0.00279 -0.00017 0.00261 2.03455 A45 1.95974 0.00639 0.00625 -0.00173 0.00452 1.96427 A46 2.29145 -0.00871 -0.00903 0.00191 -0.00711 2.28434 A47 2.11753 0.00258 0.00245 0.00327 0.00571 2.12324 A48 2.18145 -0.00655 -0.00789 0.00112 -0.00677 2.17468 A49 1.98416 0.00397 0.00544 -0.00441 0.00103 1.98520 A50 2.08588 -0.00215 -0.00321 -0.00198 -0.00520 2.08068 A51 2.11379 0.00060 -0.00015 0.00035 0.00020 2.11398 A52 2.08352 0.00155 0.00337 0.00164 0.00500 2.08852 A53 2.11737 -0.00015 0.00121 -0.00113 0.00007 2.11744 A54 2.08377 0.00127 0.00134 0.00001 0.00133 2.08510 A55 2.08199 -0.00112 -0.00253 0.00122 -0.00134 2.08065 A56 2.09085 -0.00458 -0.00477 0.00750 0.00302 2.09387 A57 2.06873 0.00872 0.00795 0.00954 0.01779 2.08652 A58 2.11820 -0.00364 -0.00072 -0.01500 -0.01542 2.10278 A59 2.09683 0.00260 0.00373 0.00922 0.01287 2.10970 A60 2.14122 -0.00413 -0.00832 -0.01086 -0.01924 2.12198 A61 2.00899 0.00130 0.00454 -0.00290 0.00160 2.01058 A62 1.74792 0.00659 0.00731 0.01453 0.02198 1.76990 A63 1.90440 -0.00607 -0.00522 -0.02861 -0.03435 1.87005 A64 1.88853 -0.00345 0.00034 -0.01996 -0.02019 1.86834 A65 1.88791 0.00263 -0.00119 0.02519 0.02411 1.91202 A66 1.88200 0.00203 -0.00086 0.02220 0.02135 1.90335 A67 2.11726 -0.00017 0.00100 -0.00791 -0.00820 2.10906 A68 2.06886 -0.00097 -0.00284 0.00398 0.00095 2.06982 A69 2.08698 0.00268 -0.00009 0.01437 0.01414 2.10112 A70 2.09120 -0.00154 0.00307 -0.00979 -0.00693 2.08427 A71 1.90439 -0.00108 0.00007 -0.00592 -0.00585 1.89855 A72 1.91325 -0.00055 -0.00052 -0.00211 -0.00263 1.91061 A73 1.95711 0.00136 0.00248 0.00396 0.00645 1.96356 A74 1.88796 0.00052 -0.00079 0.00258 0.00178 1.88975 A75 1.89256 -0.00007 -0.00093 0.00094 0.00002 1.89258 A76 1.90722 -0.00020 -0.00044 0.00055 0.00011 1.90733 A77 1.92975 -0.00185 -0.00096 -0.00898 -0.00991 1.91984 A78 1.95904 0.00228 0.00294 0.00555 0.00847 1.96751 A79 1.84375 -0.00011 -0.00357 0.00729 0.00371 1.84746 A80 1.95242 -0.00041 0.00084 -0.00362 -0.00276 1.94966 A81 1.87316 0.00064 0.00060 0.00097 0.00158 1.87474 A82 1.90020 -0.00059 -0.00021 -0.00061 -0.00085 1.89935 A83 1.90747 -0.00004 -0.00085 0.00176 0.00092 1.90839 A84 1.93019 -0.00004 0.00089 -0.00155 -0.00066 1.92953 A85 1.96372 -0.00019 0.00053 -0.00223 -0.00170 1.96202 A86 1.89014 0.00009 -0.00010 0.00083 0.00073 1.89088 A87 1.87174 0.00021 -0.00045 0.00257 0.00212 1.87386 A88 1.89835 -0.00000 -0.00008 -0.00116 -0.00125 1.89710 A89 1.91024 0.00080 0.00210 0.00249 0.00459 1.91483 A90 1.95321 -0.00013 -0.00144 0.00080 -0.00064 1.95257 A91 1.94625 0.00024 -0.00012 0.00069 0.00057 1.94682 A92 1.87670 -0.00038 -0.00025 -0.00163 -0.00188 1.87483 A93 1.87907 -0.00052 0.00001 -0.00215 -0.00214 1.87693 A94 1.89561 -0.00006 -0.00027 -0.00042 -0.00069 1.89493 D1 3.11644 -0.00054 0.00111 -0.00126 -0.00014 3.11630 D2 1.06352 -0.00099 -0.00100 -0.00000 -0.00099 1.06253 D3 -1.03637 -0.00079 -0.00006 -0.00133 -0.00138 -1.03774 D4 -1.04464 0.00094 -0.00004 0.00629 0.00624 -1.03840 D5 -3.09755 0.00049 -0.00216 0.00754 0.00538 -3.09217 D6 1.08574 0.00069 -0.00121 0.00622 0.00500 1.09074 D7 0.96865 0.00034 0.00385 -0.00514 -0.00129 0.96736 D8 -1.08427 -0.00011 0.00174 -0.00388 -0.00214 -1.08641 D9 3.09903 0.00008 0.00268 -0.00521 -0.00253 3.09650 D10 -0.94481 -0.00068 -0.01080 0.03151 0.02073 -0.92408 D11 -3.12832 0.00154 -0.00477 0.01870 0.01392 -3.11439 D12 1.18917 0.00039 -0.00894 0.03038 0.02142 1.21060 D13 1.52616 0.00193 0.05630 -0.01217 0.04415 1.57030 D14 -1.64958 0.00300 0.08098 -0.01397 0.06698 -1.58260 D15 -2.55913 0.00075 0.05083 0.00004 0.05091 -2.50821 D16 0.54833 0.00182 0.07551 -0.00175 0.07374 0.62207 D17 -0.52857 0.00088 0.05069 -0.00255 0.04817 -0.48040 D18 2.57889 0.00195 0.07537 -0.00434 0.07100 2.64988 D19 3.12480 0.00009 0.02036 -0.04689 -0.02630 3.09850 D20 0.03052 0.00008 0.02042 -0.03447 -0.01391 0.01661 D21 -0.00916 0.00087 0.01199 0.00119 0.01329 0.00413 D22 -3.10344 0.00085 0.01205 0.01362 0.02569 -3.07775 D23 3.12674 0.00061 -0.00864 0.02111 0.01266 3.13940 D24 -0.02679 -0.00034 -0.01965 0.03185 0.01236 -0.01444 D25 -0.02267 -0.00020 -0.00007 -0.02823 -0.02834 -0.05101 D26 3.10698 -0.00115 -0.01108 -0.01749 -0.02864 3.07834 D27 -3.14070 0.00258 0.05868 -0.01286 0.04625 -3.09446 D28 0.08326 -0.00139 -0.02746 0.02359 -0.00390 0.07935 D29 -0.04510 0.00234 0.05832 -0.02540 0.03323 -0.01187 D30 -3.10433 -0.00163 -0.02781 0.01105 -0.01692 -3.12125 D31 -1.36400 -0.00037 -0.01408 0.00620 -0.00789 -1.37189 D32 1.77352 -0.00065 -0.01516 -0.00227 -0.01742 1.75610 D33 1.82084 -0.00025 -0.01391 0.01770 0.00379 1.82462 D34 -1.32483 -0.00053 -0.01499 0.00923 -0.00574 -1.33057 D35 2.98345 0.00255 0.05362 -0.02452 0.02881 3.01227 D36 -0.12645 0.00137 0.03073 -0.02317 0.00750 -0.11896 D37 -0.07308 -0.00244 -0.03507 0.01082 -0.02397 -0.09705 D38 3.10020 -0.00362 -0.05796 0.01216 -0.04529 3.05491 D39 -3.00543 -0.00186 -0.04659 -0.00045 -0.04708 -3.05250 D40 0.08997 0.00099 0.00116 0.00721 0.00834 0.09831 D41 0.10006 -0.00087 -0.02048 -0.00268 -0.02305 0.07701 D42 -3.08774 0.00198 0.02728 0.00498 0.03237 -3.05536 D43 -0.02246 0.00035 0.00464 0.02978 0.03435 0.01189 D44 3.13179 0.00135 0.01630 0.01841 0.03468 -3.11672 D45 -3.12093 -0.00245 -0.03991 0.02248 -0.01735 -3.13827 D46 0.03332 -0.00145 -0.02825 0.01111 -0.01702 0.01630 D47 0.76842 0.00018 -0.01045 -0.02720 -0.03767 0.73075 D48 -1.38833 -0.00452 -0.01566 -0.04323 -0.05894 -1.44727 D49 2.83011 -0.00219 -0.01326 -0.03619 -0.04947 2.78064 D50 -2.41698 0.00292 0.03480 -0.01997 0.01488 -2.40210 D51 1.70946 -0.00178 0.02959 -0.03599 -0.00639 1.70307 D52 -0.35529 0.00055 0.03199 -0.02895 0.00308 -0.35221 D53 3.13332 -0.00024 -0.00231 -0.00378 -0.00607 3.12725 D54 -0.00309 -0.00018 -0.00109 -0.00722 -0.00829 -0.01138 D55 -0.00424 0.00003 -0.00126 0.00459 0.00332 -0.00092 D56 -3.14065 0.00010 -0.00005 0.00116 0.00110 -3.13955 D57 3.13838 0.00028 0.00305 0.00951 0.01258 -3.13223 D58 0.00814 -0.00009 0.00046 -0.00125 -0.00077 0.00737 D59 -0.00715 0.00000 0.00200 0.00131 0.00332 -0.00384 D60 -3.13739 -0.00037 -0.00059 -0.00945 -0.01003 3.13576 D61 0.00785 0.00010 0.00095 -0.00468 -0.00373 0.00412 D62 3.13950 0.00007 0.00202 -0.00326 -0.00124 3.13826 D63 -3.13884 0.00004 -0.00024 -0.00130 -0.00155 -3.14038 D64 -0.00719 0.00001 0.00083 0.00012 0.00095 -0.00624 D65 -0.00041 -0.00026 -0.00135 -0.00102 -0.00237 -0.00279 D66 3.13115 -0.00032 0.00035 -0.00527 -0.00491 3.12624 D67 -3.12976 -0.00034 -0.00278 -0.00273 -0.00552 -3.13528 D68 0.00180 -0.00041 -0.00107 -0.00699 -0.00805 -0.00625 D69 3.00416 0.00152 0.04762 -0.04291 0.00503 3.00920 D70 -0.02741 -0.00328 -0.03659 -0.06253 -0.09945 -0.12686 D71 -0.14928 0.00159 0.04899 -0.04124 0.00807 -0.14121 D72 3.10233 -0.00321 -0.03523 -0.06086 -0.09641 3.00592 D73 -0.01040 0.00029 0.00211 0.00661 0.00873 -0.00167 D74 3.13450 0.00016 0.00091 0.00402 0.00494 3.13944 D75 3.14017 0.00040 0.00064 0.01040 0.01105 -3.13197 D76 0.00188 0.00027 -0.00056 0.00781 0.00726 0.00915 D77 0.01435 -0.00018 -0.00244 -0.00682 -0.00924 0.00511 D78 -3.13858 0.00021 0.00016 0.00392 0.00409 -3.13450 D79 -3.13049 -0.00005 -0.00127 -0.00428 -0.00552 -3.13601 D80 -0.00024 0.00034 0.00133 0.00646 0.00781 0.00757 D81 0.26922 -0.00286 -0.04440 -0.01782 -0.06186 0.20737 D82 3.11111 -0.00356 -0.04382 -0.03662 -0.08016 3.03095 D83 -2.98558 0.00287 0.04203 0.00401 0.04577 -2.93981 D84 -0.14369 0.00217 0.04261 -0.01479 0.02746 -0.11623 D85 3.11138 0.00014 -0.00655 0.01577 0.00914 3.12053 D86 1.13201 -0.00368 -0.00670 -0.00901 -0.01520 1.11681 D87 -1.20435 0.00408 -0.00420 0.03992 0.03518 -1.16917 D88 -0.31605 -0.00025 -0.00599 -0.00014 -0.00613 -0.32218 D89 -2.29542 -0.00408 -0.00614 -0.02492 -0.03048 -2.32590 D90 1.65140 0.00368 -0.00364 0.02401 0.01990 1.67131 D91 1.36082 0.00098 -0.00268 0.02941 0.02684 1.38765 D92 -1.49480 0.00060 -0.00371 -0.00198 -0.00578 -1.50059 D93 -2.93037 -0.00194 -0.00567 0.01278 0.00714 -2.92323 D94 0.49720 -0.00232 -0.00669 -0.01861 -0.02548 0.47172 D95 -0.61167 0.00130 -0.00590 0.03786 0.03212 -0.57955 D96 2.81589 0.00092 -0.00693 0.00647 -0.00050 2.81539 D97 2.60576 -0.00063 -0.00517 -0.01087 -0.01593 2.58983 D98 0.54118 -0.00030 -0.00396 -0.00926 -0.01313 0.52805 D99 -1.58040 -0.00058 -0.00471 -0.01114 -0.01574 -1.59614 D100 -0.82251 0.00046 -0.00468 0.02467 0.01990 -0.80262 D101 -2.88709 0.00079 -0.00347 0.02627 0.02270 -2.86440 D102 1.27452 0.00051 -0.00421 0.02440 0.02008 1.29460 D103 -2.29318 0.00068 -0.01068 0.08710 0.07643 -2.21675 D104 1.79651 0.00092 -0.01328 0.09462 0.08137 1.87788 D105 -0.27200 0.00047 -0.01240 0.08785 0.07544 -0.19656 D106 1.13807 0.00019 -0.01074 0.05296 0.04220 1.18028 D107 -1.05542 0.00043 -0.01334 0.06048 0.04714 -1.00828 D108 -3.12393 -0.00002 -0.01246 0.05371 0.04121 -3.08272 D109 2.96726 -0.00063 -0.00917 0.01364 0.00446 2.97172 D110 0.88802 -0.00069 -0.00906 0.01246 0.00339 0.89141 D111 -1.23874 -0.00052 -0.00997 0.01663 0.00666 -1.23208 D112 -1.11871 0.00065 -0.00539 0.01133 0.00595 -1.11276 D113 3.08523 0.00059 -0.00528 0.01015 0.00488 3.09011 D114 0.95848 0.00076 -0.00619 0.01432 0.00815 0.96662 D115 0.96451 0.00010 -0.00478 0.00908 0.00430 0.96881 D116 -1.11473 0.00004 -0.00467 0.00790 0.00323 -1.11150 D117 3.04170 0.00021 -0.00558 0.01208 0.00650 3.04819 D118 -3.11786 -0.00061 0.00018 -0.00234 -0.00217 -3.12003 D119 1.08671 -0.00059 0.00002 -0.00245 -0.00244 1.08427 D120 -1.04065 -0.00059 0.00148 -0.00297 -0.00150 -1.04215 D121 0.98425 0.00039 -0.00151 0.00811 0.00662 0.99087 D122 -1.09436 0.00042 -0.00167 0.00800 0.00635 -1.08802 D123 3.06147 0.00041 -0.00021 0.00748 0.00728 3.06875 D124 -1.08296 0.00022 -0.00262 0.00950 0.00688 -1.07608 D125 3.12161 0.00025 -0.00278 0.00939 0.00661 3.12822 D126 0.99425 0.00025 -0.00132 0.00886 0.00754 1.00180 Item Value Threshold Converged? Maximum Force 0.008737 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.456064 0.001800 NO RMS Displacement 0.098158 0.001200 NO Predicted change in Energy=-2.948140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.202595 0.057405 1.899873 2 6 0 -5.993928 1.352131 2.015928 3 8 0 -5.966766 -1.092908 2.022270 4 8 0 -1.980495 -0.428846 -2.512365 5 6 0 -2.735319 -0.332305 -1.597421 6 7 0 -2.359732 0.277670 -0.403529 7 6 0 -3.195178 0.470098 0.684461 8 8 0 -2.814943 1.045666 1.660597 9 7 0 -4.469717 -0.061006 0.615584 10 6 0 -4.924452 -0.636749 -0.571629 11 6 0 -4.125551 -0.766731 -1.625449 12 1 0 -4.426828 0.064224 2.645302 13 1 0 -5.322242 2.197229 1.935146 14 1 0 -6.463001 1.396640 2.995225 15 6 0 -1.040667 0.809779 -0.305306 16 6 0 -6.357558 -1.145873 -0.759028 17 1 0 -4.466558 -1.184689 -2.546510 18 1 0 -6.763277 1.429122 1.263842 19 1 0 -6.476333 -1.056835 2.819833 20 9 0 -7.262927 -0.340288 -0.246594 21 9 0 -6.524710 -2.355141 -0.282213 22 9 0 -6.619547 -1.211518 -2.052695 23 6 0 0.044182 0.001013 -0.075870 24 6 0 1.349624 0.494315 0.008194 25 6 0 1.507765 1.872529 -0.149039 26 6 0 0.426837 2.706194 -0.379699 27 6 0 -0.832096 2.164794 -0.457847 28 1 0 -0.099396 -1.053243 0.043025 29 6 0 2.370228 -0.600267 0.272482 30 17 0 3.039083 2.712895 -0.061251 31 1 0 0.557766 3.763129 -0.497166 32 9 0 -1.859139 2.956650 -0.685252 33 7 0 3.712142 -0.312034 0.228779 34 8 0 1.997350 -1.705692 0.510945 35 1 0 4.030719 0.627776 0.200953 36 16 0 4.875384 -1.452007 0.668367 37 7 0 6.250537 -0.625869 0.405718 38 8 0 4.781406 -2.522342 -0.255454 39 8 0 4.729899 -1.678942 2.063128 40 6 0 6.687307 0.340786 1.408821 41 6 0 6.867161 -0.605608 -0.941836 42 1 0 7.766801 0.376431 1.410477 43 1 0 6.358503 0.020519 2.383065 44 1 0 6.310662 1.341436 1.213931 45 6 0 8.332732 -1.029212 -0.852387 46 6 0 6.710300 0.744653 -1.643366 47 1 0 6.349044 -1.356455 -1.513647 48 1 0 8.725643 -1.177431 -1.852754 49 1 0 8.426766 -1.960825 -0.307788 50 1 0 8.951255 -0.279933 -0.369253 51 1 0 7.158184 0.698426 -2.630291 52 1 0 7.204988 1.543140 -1.099039 53 1 0 5.666694 1.008392 -1.770287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2656236 0.0405183 0.0390392 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4197.8595699612 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.16D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999804 0.019801 0.000628 -0.000181 Ang= 2.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001797 0.000849 -0.000076 Ang= -0.23 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) = -2614.34330569 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.000364156 -0.000088285 -0.001641108 2 6 -0.000524584 -0.000084559 -0.000513805 3 8 -0.001375845 -0.001220132 0.001176793 4 8 -0.001899056 -0.000380618 -0.001649343 5 6 0.002816074 -0.000241103 0.005721638 6 7 0.003056830 -0.000172225 -0.001999107 7 6 -0.001994578 -0.000365414 -0.004115879 8 8 -0.001627020 0.003935622 0.002607926 9 7 -0.000463372 -0.000721525 0.002263748 10 6 0.000807273 0.000598648 -0.000249477 11 6 -0.001367130 -0.000137980 -0.002053205 12 1 -0.000136292 -0.001733983 0.000111715 13 1 -0.000101677 -0.000102239 -0.000088664 14 1 -0.000056802 -0.000027163 -0.000062206 15 6 0.000885488 0.001060143 0.000854896 16 6 -0.000133324 0.001109179 0.000900169 17 1 0.000063847 0.000076211 -0.000173900 18 1 -0.000738389 -0.000841175 0.000839613 19 1 0.000129505 -0.000653982 0.000536937 20 9 0.001948449 0.000477026 -0.002229476 21 9 0.002010879 0.000278389 -0.000404686 22 9 -0.001266919 -0.001088332 0.000855871 23 6 0.000071383 0.000484667 -0.000221371 24 6 -0.001234195 0.000215111 0.000534155 25 6 -0.000223109 -0.000044515 -0.000565428 26 6 0.000214590 -0.000623141 0.000048839 27 6 -0.001021710 -0.000012433 -0.000399609 28 1 0.000036307 -0.000020217 -0.000100298 29 6 0.003261626 0.000747963 -0.002824290 30 17 -0.000883132 0.000091509 -0.001493772 31 1 0.000052040 -0.000003319 -0.000136997 32 9 0.000020190 0.000201798 -0.000006866 33 7 -0.000258479 0.003061321 0.004253691 34 8 -0.000311074 -0.001632441 0.001666140 35 1 0.000268863 0.000027921 0.001171964 36 16 0.001277069 -0.003984106 0.002128693 37 7 0.000768584 -0.004713602 0.001439315 38 8 -0.002724487 0.004222328 -0.001059258 39 8 0.000142289 0.004159304 -0.002296333 40 6 0.000420427 -0.000049108 -0.000749247 41 6 -0.000227712 0.000423719 -0.001366330 42 1 0.000214564 -0.000046792 0.000010110 43 1 0.000355117 0.000001611 -0.000223850 44 1 -0.000200578 -0.000303026 -0.000138116 45 6 -0.000813712 0.000070514 -0.000247131 46 6 0.000656456 -0.000315474 -0.000404349 47 1 -0.000204947 -0.001032339 0.000408152 48 1 -0.000033679 0.000276582 -0.000044503 49 1 -0.000075279 -0.000028321 0.000049819 50 1 -0.000045636 -0.000142765 -0.000084691 51 1 -0.000158452 -0.000188166 -0.000323416 52 1 -0.000205389 -0.000113062 0.000053064 53 1 0.000464551 -0.000408018 0.000233463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721638 RMS 0.001415447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011869997 RMS 0.001806156 Search for a local minimum. Step number 12 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 DE= -1.71D-03 DEPred=-2.95D-03 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 1.7838D-01 1.2225D+00 Trust test= 5.81D-01 RLast= 4.07D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00230 0.00230 0.00234 0.00416 Eigenvalues --- 0.00451 0.00486 0.00556 0.00631 0.00753 Eigenvalues --- 0.00809 0.01001 0.01132 0.01186 0.01193 Eigenvalues --- 0.01298 0.01337 0.01379 0.01412 0.01479 Eigenvalues --- 0.01515 0.01591 0.01625 0.01706 0.01925 Eigenvalues --- 0.02001 0.02014 0.02098 0.02173 0.02324 Eigenvalues --- 0.02479 0.02576 0.03589 0.03864 0.04478 Eigenvalues --- 0.04640 0.05229 0.05269 0.05311 0.05351 Eigenvalues --- 0.05456 0.05566 0.05632 0.05773 0.05832 Eigenvalues --- 0.06971 0.07429 0.08521 0.10703 0.10793 Eigenvalues --- 0.11158 0.11421 0.14600 0.15436 0.15821 Eigenvalues --- 0.15932 0.15959 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16010 0.16017 0.16128 0.16165 Eigenvalues --- 0.17058 0.18253 0.18424 0.18603 0.21236 Eigenvalues --- 0.22467 0.22923 0.23261 0.23455 0.23850 Eigenvalues --- 0.24193 0.24335 0.24495 0.24673 0.24916 Eigenvalues --- 0.24976 0.24988 0.24992 0.24996 0.24999 Eigenvalues --- 0.24999 0.25009 0.25170 0.25374 0.25890 Eigenvalues --- 0.27375 0.27815 0.27881 0.28113 0.28652 Eigenvalues --- 0.28967 0.29500 0.30086 0.31782 0.32791 Eigenvalues --- 0.32918 0.33318 0.33618 0.33694 0.33722 Eigenvalues --- 0.33770 0.33789 0.33796 0.33818 0.33859 Eigenvalues --- 0.33866 0.33880 0.33882 0.33933 0.34002 Eigenvalues --- 0.34012 0.34164 0.34323 0.34606 0.35049 Eigenvalues --- 0.36468 0.37253 0.37648 0.38577 0.39012 Eigenvalues --- 0.39381 0.40829 0.41786 0.42442 0.43281 Eigenvalues --- 0.45501 0.48829 0.49489 0.49769 0.50704 Eigenvalues --- 0.53056 0.54725 0.55201 0.56980 0.57527 Eigenvalues --- 0.59158 0.61742 0.71295 0.71917 0.88761 Eigenvalues --- 0.89361 0.92816 0.97175 RFO step: Lambda=-1.44217266D-03 EMin= 1.85882288D-03 Quartic linear search produced a step of -0.29008. Iteration 1 RMS(Cart)= 0.08232201 RMS(Int)= 0.00192890 Iteration 2 RMS(Cart)= 0.00433608 RMS(Int)= 0.00005595 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00005580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87586 -0.00080 -0.00077 -0.00081 -0.00158 2.87428 R2 2.61995 0.00132 -0.00006 0.00043 0.00037 2.62032 R3 2.80325 -0.00000 0.00181 -0.00286 -0.00105 2.80220 R4 2.03313 -0.00118 -0.00103 0.00079 -0.00024 2.03289 R5 2.04569 -0.00015 0.00000 -0.00045 -0.00045 2.04524 R6 2.05367 -0.00001 -0.00006 0.00010 0.00004 2.05371 R7 2.03833 0.00134 0.00106 0.00034 0.00141 2.03974 R8 1.78983 0.00026 0.00021 -0.00040 -0.00019 1.78964 R9 2.24885 0.00093 0.00035 -0.00061 -0.00026 2.24860 R10 2.63108 0.00241 0.00188 -0.00030 0.00159 2.63266 R11 2.75295 -0.00004 -0.00057 0.00084 0.00028 2.75323 R12 2.61761 -0.00162 -0.00150 0.00069 -0.00082 2.61679 R13 2.69425 0.00136 0.00192 -0.00181 0.00011 2.69436 R14 2.25875 -0.00043 -0.00013 -0.00031 -0.00044 2.25831 R15 2.61252 0.00387 0.00277 -0.00140 0.00136 2.61388 R16 2.63733 -0.00490 -0.00002 -0.00645 -0.00648 2.63085 R17 2.51104 -0.00075 -0.00022 -0.00012 -0.00033 2.51071 R18 2.89574 -0.00107 0.00078 -0.00318 -0.00240 2.89333 R19 2.01708 -0.00016 -0.00011 0.00013 0.00001 2.01709 R20 2.59357 0.00029 0.00062 -0.00041 0.00021 2.59378 R21 2.60675 -0.00010 -0.00112 0.00072 -0.00040 2.60635 R22 2.48644 0.00058 0.00043 -0.00062 -0.00019 2.48625 R23 2.47664 -0.00034 -0.00074 0.00057 -0.00017 2.47646 R24 2.49739 0.00165 0.00088 -0.00051 0.00037 2.49776 R25 2.64196 -0.00056 -0.00051 -0.00022 -0.00074 2.64123 R26 2.02316 0.00006 -0.00014 0.00008 -0.00006 2.02310 R27 2.63832 -0.00272 -0.00129 0.00005 -0.00124 2.63708 R28 2.87188 -0.00261 -0.00192 -0.00027 -0.00220 2.86968 R29 2.61617 0.00003 -0.00028 -0.00027 -0.00054 2.61562 R30 3.30505 0.00007 0.00022 0.00005 0.00027 3.30533 R31 2.59391 0.00026 0.00032 0.00002 0.00034 2.59425 R32 2.02479 -0.00007 -0.00009 0.00007 -0.00003 2.02476 R33 2.48811 -0.00008 -0.00012 0.00004 -0.00008 2.48803 R34 2.59500 0.00037 0.00014 -0.00021 -0.00006 2.59494 R35 2.25018 0.00022 0.00017 -0.00036 -0.00020 2.24998 R36 1.87598 0.00075 0.00034 0.00002 0.00036 1.87635 R37 3.18793 0.00179 0.00091 0.00037 0.00129 3.18922 R38 3.07191 -0.00672 -0.00479 -0.00362 -0.00841 3.06350 R39 2.67775 0.00103 0.00012 -0.00069 -0.00057 2.67718 R40 2.68449 0.00083 0.00029 -0.00111 -0.00082 2.68367 R41 2.75887 0.00060 0.00073 -0.00077 -0.00005 2.75882 R42 2.80071 -0.00090 -0.00044 -0.00160 -0.00204 2.79867 R43 2.04106 -0.00010 -0.00042 0.00098 0.00056 2.04163 R44 2.03515 0.00036 0.00025 -0.00039 -0.00014 2.03501 R45 2.05376 -0.00026 0.00024 -0.00105 -0.00081 2.05296 R46 2.88784 0.00068 0.00055 -0.00006 0.00049 2.88833 R47 2.89070 -0.00058 -0.00062 0.00023 -0.00039 2.89030 R48 2.03458 0.00091 0.00053 0.00014 0.00067 2.03526 R49 2.05023 0.00010 0.00001 0.00019 0.00019 2.05042 R50 2.04696 -0.00002 0.00014 -0.00043 -0.00030 2.04667 R51 2.05051 -0.00014 -0.00027 0.00039 0.00012 2.05064 R52 2.04995 -0.00008 0.00002 -0.00019 -0.00018 2.04977 R53 2.05154 -0.00023 0.00022 -0.00094 -0.00073 2.05081 R54 2.04822 0.00059 0.00021 0.00079 0.00100 2.04922 A1 1.99604 -0.00062 -0.00312 -0.00202 -0.00519 1.99084 A2 1.97233 -0.00066 -0.00359 0.00109 -0.00257 1.96976 A3 1.89305 0.00047 0.00322 0.00163 0.00483 1.89788 A4 1.85721 -0.00094 0.00205 -0.01162 -0.00958 1.84763 A5 1.91933 0.00050 -0.00158 0.00607 0.00453 1.92386 A6 1.81741 0.00146 0.00352 0.00574 0.00926 1.82667 A7 1.91329 0.00002 0.00035 -0.00078 -0.00043 1.91286 A8 1.90499 -0.00000 0.00029 -0.00077 -0.00048 1.90451 A9 1.95890 -0.00057 -0.00135 0.00044 -0.00091 1.95799 A10 1.87873 0.00008 0.00042 0.00016 0.00058 1.87930 A11 1.91220 0.00026 0.00032 0.00038 0.00070 1.91290 A12 1.89391 0.00023 0.00004 0.00057 0.00061 1.89452 A13 1.91695 0.00044 0.00011 0.00158 0.00169 1.91864 A14 2.12199 0.00048 0.00197 -0.00193 0.00001 2.12200 A15 2.17283 -0.00107 -0.00217 0.00222 0.00002 2.17284 A16 1.98731 0.00067 0.00049 0.00042 0.00092 1.98823 A17 2.17935 -0.00025 -0.00016 0.00031 0.00014 2.17949 A18 2.06253 0.00039 0.00144 -0.00110 0.00033 2.06287 A19 2.03986 -0.00014 -0.00113 0.00003 -0.00111 2.03875 A20 2.11352 -0.00417 -0.00644 0.00413 -0.00208 2.11144 A21 2.05278 -0.00144 0.00058 -0.00286 -0.00207 2.05071 A22 2.11642 0.00565 0.00523 -0.00091 0.00455 2.12097 A23 1.96240 0.01124 0.00462 0.00890 0.01350 1.97591 A24 2.22489 -0.01187 -0.00406 -0.01132 -0.01540 2.20949 A25 2.09584 0.00063 -0.00057 0.00220 0.00163 2.09747 A26 2.11659 0.00207 0.00089 0.00195 0.00289 2.11949 A27 2.14817 -0.00879 -0.00123 -0.01128 -0.01248 2.13569 A28 2.01839 0.00672 0.00015 0.00937 0.00954 2.02793 A29 2.12860 -0.00160 -0.00015 -0.00267 -0.00279 2.12581 A30 2.02445 0.00076 0.00030 0.00097 0.00125 2.02570 A31 2.13007 0.00084 -0.00027 0.00163 0.00134 2.13141 A32 2.12103 -0.00037 -0.00010 0.00010 0.00000 2.12104 A33 2.09310 0.00088 0.00078 -0.00073 0.00006 2.09316 A34 2.06897 -0.00051 -0.00067 0.00062 -0.00005 2.06892 A35 1.97412 -0.00301 -0.00251 -0.00200 -0.00454 1.96958 A36 1.96205 -0.00102 0.00099 -0.00489 -0.00391 1.95814 A37 1.89824 0.00308 0.00240 0.00248 0.00489 1.90313 A38 1.91290 -0.00061 -0.00163 -0.00169 -0.00336 1.90955 A39 1.84963 0.00154 0.00151 0.00326 0.00477 1.85440 A40 1.85983 0.00044 -0.00056 0.00379 0.00324 1.86307 A41 2.14147 -0.00049 -0.00015 -0.00073 -0.00088 2.14059 A42 2.08615 0.00027 0.00047 0.00012 0.00059 2.08673 A43 2.05556 0.00021 -0.00032 0.00061 0.00029 2.05586 A44 2.03455 0.00120 0.00073 0.00034 0.00106 2.03561 A45 1.96427 0.00249 0.00202 0.00133 0.00335 1.96762 A46 2.28434 -0.00368 -0.00275 -0.00168 -0.00443 2.27991 A47 2.12324 -0.00010 -0.00035 0.00043 0.00008 2.12333 A48 2.17468 -0.00282 -0.00224 -0.00077 -0.00301 2.17167 A49 1.98520 0.00292 0.00260 0.00028 0.00288 1.98808 A50 2.08068 -0.00036 -0.00020 -0.00051 -0.00072 2.07997 A51 2.11398 0.00012 -0.00014 0.00059 0.00045 2.11443 A52 2.08852 0.00024 0.00034 -0.00008 0.00027 2.08879 A53 2.11744 0.00025 0.00063 -0.00016 0.00046 2.11790 A54 2.08510 0.00011 0.00033 -0.00080 -0.00047 2.08463 A55 2.08065 -0.00036 -0.00096 0.00097 0.00000 2.08065 A56 2.09387 -0.00425 -0.00342 -0.00041 -0.00385 2.09002 A57 2.08652 -0.00018 -0.00092 0.00245 0.00150 2.08802 A58 2.10278 0.00442 0.00409 -0.00226 0.00180 2.10458 A59 2.10970 -0.00126 -0.00175 0.00100 -0.00077 2.10893 A60 2.12198 0.00103 0.00114 -0.00270 -0.00159 2.12039 A61 2.01058 0.00030 0.00196 -0.00413 -0.00220 2.00839 A62 1.76990 -0.00282 -0.00248 -0.00384 -0.00635 1.76354 A63 1.87005 0.00369 0.00718 -0.00318 0.00405 1.87411 A64 1.86834 0.00425 0.00604 0.00312 0.00922 1.87757 A65 1.91202 -0.00349 -0.00763 0.00180 -0.00581 1.90621 A66 1.90335 -0.00315 -0.00665 0.00226 -0.00435 1.89900 A67 2.10906 0.00125 0.00291 -0.00090 0.00227 2.11134 A68 2.06982 0.00016 -0.00179 0.00923 0.00721 2.07703 A69 2.10112 -0.00292 -0.00415 0.00433 -0.00009 2.10103 A70 2.08427 0.00279 0.00365 -0.00155 0.00187 2.08613 A71 1.89855 0.00034 0.00173 -0.00206 -0.00033 1.89822 A72 1.91061 0.00032 0.00049 0.00080 0.00128 1.91190 A73 1.96356 -0.00047 -0.00055 -0.00173 -0.00228 1.96128 A74 1.88975 -0.00020 -0.00094 0.00173 0.00079 1.89054 A75 1.89258 0.00007 -0.00050 0.00173 0.00123 1.89381 A76 1.90733 -0.00006 -0.00027 -0.00033 -0.00059 1.90674 A77 1.91984 0.00105 0.00236 0.00118 0.00355 1.92339 A78 1.96751 -0.00146 -0.00089 -0.00559 -0.00647 1.96104 A79 1.84746 -0.00005 -0.00298 0.00441 0.00141 1.84887 A80 1.94966 0.00073 0.00125 0.00195 0.00321 1.95287 A81 1.87474 -0.00033 -0.00014 0.00107 0.00092 1.87566 A82 1.89935 0.00005 0.00013 -0.00265 -0.00252 1.89683 A83 1.90839 0.00033 -0.00072 0.00347 0.00276 1.91114 A84 1.92953 -0.00007 0.00066 -0.00197 -0.00131 1.92822 A85 1.96202 -0.00004 0.00078 -0.00236 -0.00158 1.96044 A86 1.89088 -0.00009 -0.00026 0.00043 0.00017 1.89105 A87 1.87386 -0.00014 -0.00086 0.00158 0.00073 1.87459 A88 1.89710 0.00000 0.00032 -0.00098 -0.00067 1.89643 A89 1.91483 -0.00055 -0.00021 -0.00054 -0.00075 1.91408 A90 1.95257 0.00016 -0.00058 0.00177 0.00118 1.95375 A91 1.94682 0.00002 -0.00023 -0.00008 -0.00031 1.94651 A92 1.87483 0.00019 0.00041 -0.00052 -0.00011 1.87472 A93 1.87693 0.00029 0.00063 -0.00026 0.00037 1.87730 A94 1.89493 -0.00009 0.00006 -0.00046 -0.00040 1.89452 D1 3.11630 0.00101 0.00063 0.00750 0.00815 3.12445 D2 1.06253 0.00090 -0.00025 0.00822 0.00798 1.07051 D3 -1.03774 0.00097 0.00037 0.00774 0.00812 -1.02962 D4 -1.03840 -0.00128 -0.00183 -0.00887 -0.01071 -1.04911 D5 -3.09217 -0.00139 -0.00271 -0.00816 -0.01088 -3.10305 D6 1.09074 -0.00132 -0.00209 -0.00864 -0.01074 1.08000 D7 0.96736 0.00043 0.00243 -0.00021 0.00222 0.96958 D8 -1.08641 0.00032 0.00155 0.00050 0.00205 -1.08436 D9 3.09650 0.00039 0.00216 0.00003 0.00219 3.09870 D10 -0.92408 -0.00042 -0.01177 0.03805 0.02632 -0.89776 D11 -3.11439 0.00159 -0.00658 0.04693 0.04031 -3.07408 D12 1.21060 0.00014 -0.01098 0.04338 0.03239 1.24299 D13 1.57030 0.00059 0.01721 -0.01730 -0.00009 1.57021 D14 -1.58260 0.00054 0.02375 -0.03980 -0.01607 -1.59867 D15 -2.50821 -0.00136 0.01233 -0.02778 -0.01541 -2.52362 D16 0.62207 -0.00141 0.01887 -0.05029 -0.03139 0.59068 D17 -0.48040 -0.00053 0.01306 -0.02329 -0.01026 -0.49066 D18 2.64988 -0.00058 0.01959 -0.04580 -0.02624 2.62364 D19 3.09850 0.00118 0.01849 -0.00070 0.01773 3.11622 D20 0.01661 0.00124 0.01492 0.01484 0.02974 0.04635 D21 0.00413 -0.00048 0.00254 -0.01674 -0.01412 -0.00999 D22 -3.07775 -0.00042 -0.00103 -0.00120 -0.00211 -3.07986 D23 3.13940 -0.00076 -0.00828 -0.00757 -0.01589 3.12351 D24 -0.01444 -0.00112 -0.01406 -0.01350 -0.02761 -0.04205 D25 -0.05101 0.00101 0.00818 0.00887 0.01703 -0.03398 D26 3.07834 0.00065 0.00240 0.00295 0.00531 3.08365 D27 -3.09446 0.00135 0.01787 0.02979 0.04786 -3.04660 D28 0.07935 -0.00043 -0.01351 0.01745 0.00386 0.08321 D29 -0.01187 0.00130 0.02146 0.01440 0.03604 0.02417 D30 -3.12125 -0.00047 -0.00992 0.00205 -0.00796 -3.12920 D31 -1.37189 -0.00046 -0.00522 -0.06253 -0.06776 -1.43965 D32 1.75610 -0.00044 -0.00303 -0.06355 -0.06658 1.68952 D33 1.82462 -0.00040 -0.00852 -0.04825 -0.05676 1.76786 D34 -1.33057 -0.00037 -0.00632 -0.04927 -0.05558 -1.38616 D35 3.01227 0.00052 0.02023 -0.03033 -0.01035 3.00191 D36 -0.11896 0.00067 0.01421 -0.00959 0.00462 -0.11434 D37 -0.09705 -0.00106 -0.01175 -0.04280 -0.05448 -0.15153 D38 3.05491 -0.00092 -0.01777 -0.02205 -0.03950 3.01541 D39 -3.05250 -0.00005 -0.01119 0.02687 0.01562 -3.03689 D40 0.09831 -0.00036 -0.00180 0.02206 0.02015 0.11846 D41 0.07701 -0.00005 -0.00423 0.00286 -0.00132 0.07569 D42 -3.05536 -0.00036 0.00515 -0.00196 0.00322 -3.05215 D43 0.01189 -0.00081 -0.00749 -0.00248 -0.01005 0.00184 D44 -3.11672 -0.00042 -0.00137 0.00381 0.00239 -3.11433 D45 -3.13827 -0.00060 -0.01625 0.00189 -0.01442 3.13049 D46 0.01630 -0.00022 -0.01012 0.00818 -0.00198 0.01432 D47 0.73075 -0.00200 0.00536 0.02206 0.02743 0.75818 D48 -1.44727 0.00204 0.00875 0.02989 0.03863 -1.40864 D49 2.78064 0.00012 0.00728 0.02653 0.03383 2.81447 D50 -2.40210 -0.00227 0.01424 0.01752 0.03177 -2.37033 D51 1.70307 0.00177 0.01763 0.02536 0.04297 1.74603 D52 -0.35221 -0.00015 0.01616 0.02200 0.03816 -0.31404 D53 3.12725 -0.00002 0.00053 -0.00196 -0.00143 3.12582 D54 -0.01138 -0.00001 0.00182 -0.00262 -0.00079 -0.01217 D55 -0.00092 -0.00005 -0.00164 -0.00095 -0.00259 -0.00351 D56 -3.13955 -0.00004 -0.00034 -0.00161 -0.00195 -3.14151 D57 -3.13223 -0.00008 -0.00202 -0.00107 -0.00310 -3.13533 D58 0.00737 0.00002 0.00047 0.00313 0.00360 0.01096 D59 -0.00384 -0.00006 0.00011 -0.00206 -0.00195 -0.00579 D60 3.13576 0.00004 0.00260 0.00214 0.00474 3.14050 D61 0.00412 0.00007 0.00159 0.00246 0.00405 0.00817 D62 3.13826 0.00005 0.00144 0.00137 0.00280 3.14107 D63 -3.14038 0.00006 0.00032 0.00311 0.00343 -3.13696 D64 -0.00624 0.00004 0.00017 0.00201 0.00218 -0.00406 D65 -0.00279 0.00002 -0.00003 -0.00109 -0.00112 -0.00391 D66 3.12624 -0.00004 0.00161 -0.00722 -0.00560 3.12064 D67 -3.13528 0.00001 0.00012 0.00023 0.00035 -3.13493 D68 -0.00625 -0.00005 0.00176 -0.00590 -0.00413 -0.01038 D69 3.00920 -0.00106 0.02393 -0.09420 -0.07023 2.93896 D70 -0.12686 0.00033 0.00934 -0.04918 -0.03989 -0.16675 D71 -0.14121 -0.00106 0.02378 -0.09549 -0.07167 -0.21288 D72 3.00592 0.00034 0.00918 -0.05047 -0.04132 2.96460 D73 -0.00167 -0.00012 -0.00141 -0.00174 -0.00315 -0.00482 D74 3.13944 -0.00009 -0.00095 -0.00186 -0.00281 3.13663 D75 -3.13197 -0.00003 -0.00287 0.00378 0.00093 -3.13104 D76 0.00915 0.00000 -0.00241 0.00367 0.00127 0.01042 D77 0.00511 0.00014 0.00138 0.00337 0.00475 0.00986 D78 -3.13450 0.00005 -0.00110 -0.00082 -0.00192 -3.13642 D79 -3.13601 0.00011 0.00093 0.00349 0.00442 -3.13159 D80 0.00757 0.00001 -0.00155 -0.00070 -0.00226 0.00531 D81 0.20737 0.00049 -0.00573 0.02690 0.02120 0.22856 D82 3.03095 0.00079 -0.00011 0.00411 0.00404 3.03499 D83 -2.93981 -0.00093 0.00914 -0.01853 -0.00945 -2.94926 D84 -0.11623 -0.00063 0.01476 -0.04132 -0.02660 -0.14283 D85 3.12053 -0.00006 -0.00614 0.03440 0.02826 -3.13440 D86 1.11681 0.00369 0.00084 0.03522 0.03599 1.15280 D87 -1.16917 -0.00322 -0.01245 0.03638 0.02401 -1.14516 D88 -0.32218 -0.00005 -0.00141 0.01369 0.01228 -0.30991 D89 -2.32590 0.00370 0.00557 0.01451 0.02000 -2.30590 D90 1.67131 -0.00321 -0.00772 0.01567 0.00802 1.67932 D91 1.38765 0.00080 -0.00922 0.06145 0.05221 1.43986 D92 -1.50059 0.00022 -0.00030 0.00828 0.00800 -1.49259 D93 -2.92323 0.00232 -0.00509 0.05674 0.05167 -2.87156 D94 0.47172 0.00174 0.00382 0.00356 0.00746 0.47918 D95 -0.57955 -0.00152 -0.01246 0.05890 0.04637 -0.53318 D96 2.81539 -0.00210 -0.00355 0.00573 0.00216 2.81755 D97 2.58983 0.00022 0.00186 -0.01927 -0.01748 2.57235 D98 0.52805 0.00008 0.00170 -0.02061 -0.01899 0.50907 D99 -1.59614 0.00025 0.00206 -0.01959 -0.01761 -1.61375 D100 -0.80262 -0.00004 -0.00827 0.03424 0.02604 -0.77657 D101 -2.86440 -0.00019 -0.00843 0.03290 0.02454 -2.83985 D102 1.29460 -0.00002 -0.00807 0.03391 0.02592 1.32052 D103 -2.21675 0.00058 -0.02787 0.13972 0.11182 -2.10494 D104 1.87788 -0.00010 -0.03069 0.14040 0.10968 1.98756 D105 -0.19656 0.00068 -0.02850 0.14394 0.11542 -0.08114 D106 1.18028 0.00039 -0.01797 0.08455 0.06661 1.24689 D107 -1.00828 -0.00030 -0.02079 0.08523 0.06447 -0.94380 D108 -3.08272 0.00048 -0.01860 0.08876 0.07021 -3.01251 D109 2.97172 0.00037 -0.00618 0.02244 0.01626 2.98798 D110 0.89141 0.00032 -0.00581 0.02094 0.01513 0.90654 D111 -1.23208 0.00039 -0.00724 0.02525 0.01801 -1.21407 D112 -1.11276 -0.00020 -0.00460 0.01748 0.01288 -1.09988 D113 3.09011 -0.00025 -0.00423 0.01598 0.01174 3.10186 D114 0.96662 -0.00018 -0.00566 0.02029 0.01463 0.98125 D115 0.96881 0.00008 -0.00380 0.01604 0.01225 0.98106 D116 -1.11150 0.00003 -0.00343 0.01454 0.01112 -1.10038 D117 3.04819 0.00010 -0.00486 0.01886 0.01400 3.06220 D118 -3.12003 0.00066 0.00073 0.01578 0.01650 -3.10353 D119 1.08427 0.00069 0.00072 0.01567 0.01638 1.10065 D120 -1.04215 0.00068 0.00122 0.01506 0.01628 -1.02587 D121 0.99087 -0.00018 -0.00272 0.01699 0.01427 1.00514 D122 -1.08802 -0.00015 -0.00273 0.01688 0.01415 -1.07387 D123 3.06875 -0.00017 -0.00222 0.01627 0.01405 3.08280 D124 -1.07608 -0.00024 -0.00339 0.01619 0.01281 -1.06328 D125 3.12822 -0.00021 -0.00340 0.01608 0.01269 3.14091 D126 1.00180 -0.00023 -0.00289 0.01547 0.01259 1.01438 Item Value Threshold Converged? Maximum Force 0.011870 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.401262 0.001800 NO RMS Displacement 0.083680 0.001200 NO Predicted change in Energy=-1.208971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.196969 -0.100689 1.895463 2 6 0 -5.988869 1.179015 2.116143 3 8 0 -5.970468 -1.251514 1.895943 4 8 0 -1.990888 -0.272992 -2.549541 5 6 0 -2.744481 -0.222551 -1.630070 6 7 0 -2.356989 0.296741 -0.396766 7 6 0 -3.183716 0.414386 0.707860 8 8 0 -2.807010 0.958569 1.702894 9 7 0 -4.460701 -0.107776 0.608319 10 6 0 -4.922230 -0.600756 -0.609116 11 6 0 -4.132515 -0.662965 -1.675740 12 1 0 -4.430851 -0.167122 2.647728 13 1 0 -5.315694 2.026474 2.119626 14 1 0 -6.470544 1.136207 3.089403 15 6 0 -1.038888 0.826027 -0.272839 16 6 0 -6.361921 -1.083557 -0.805109 17 1 0 -4.481674 -1.016024 -2.620611 18 1 0 -6.748600 1.323163 1.363086 19 1 0 -6.513250 -1.275334 2.671634 20 9 0 -7.248846 -0.281816 -0.255966 21 9 0 -6.540567 -2.302279 -0.357693 22 9 0 -6.636181 -1.108435 -2.097860 23 6 0 0.042008 0.012941 -0.039388 24 6 0 1.346024 0.504429 0.067779 25 6 0 1.507361 1.884188 -0.064903 26 6 0 0.430542 2.722629 -0.295746 27 6 0 -0.827132 2.182723 -0.402422 28 1 0 -0.103641 -1.042651 0.063821 29 6 0 2.366225 -0.589982 0.327613 30 17 0 3.039853 2.717477 0.063387 31 1 0 0.563222 3.781490 -0.391821 32 9 0 -1.851204 2.978910 -0.627861 33 7 0 3.706597 -0.311230 0.221178 34 8 0 1.995185 -1.691452 0.585903 35 1 0 4.028737 0.626484 0.168157 36 16 0 4.879774 -1.447483 0.646374 37 7 0 6.239426 -0.617601 0.345167 38 8 0 4.777878 -2.523787 -0.269177 39 8 0 4.777554 -1.666309 2.045824 40 6 0 6.737345 0.314900 1.352067 41 6 0 6.818280 -0.597581 -1.017868 42 1 0 7.816653 0.331407 1.306832 43 1 0 6.444752 -0.022841 2.331860 44 1 0 6.370210 1.325565 1.197191 45 6 0 8.237873 -1.163655 -0.996805 46 6 0 6.768560 0.793937 -1.650737 47 1 0 6.212421 -1.265965 -1.606212 48 1 0 8.592986 -1.288936 -2.014403 49 1 0 8.253079 -2.130473 -0.508926 50 1 0 8.935983 -0.506984 -0.487907 51 1 0 7.166747 0.750980 -2.658781 52 1 0 7.363650 1.512836 -1.096837 53 1 0 5.751805 1.165233 -1.716119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2653511 0.0404856 0.0390783 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4199.7637573981 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.16D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999813 -0.019321 -0.000426 0.000435 Ang= -2.22 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34431494 A.U. after 13 cycles NFock= 13 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 -0.000404228 -0.000505119 0.000421615 2 6 0.000434579 0.000381935 -0.000305279 3 8 0.002810485 0.001327400 -0.001862453 4 8 -0.001047294 0.000459510 0.000585475 5 6 0.000740258 -0.001360991 -0.000368160 6 7 0.002005756 -0.000581963 -0.002108273 7 6 0.001276777 0.000336889 0.004450701 8 8 -0.001576741 0.000758074 -0.001722880 9 7 -0.000106521 0.000817558 -0.000825467 10 6 -0.000407371 -0.000126471 0.000783123 11 6 -0.000488082 0.000252273 0.000282360 12 1 -0.000293955 -0.000380624 -0.000302913 13 1 0.000014340 -0.000045078 0.000010667 14 1 0.000112680 -0.000023540 0.000013050 15 6 0.000200978 0.000990922 0.000641797 16 6 -0.001441023 0.000734006 -0.002038204 17 1 0.000020958 -0.000096423 -0.000244110 18 1 -0.000302018 -0.000131981 0.000099957 19 1 0.000347291 -0.000712485 0.000531098 20 9 0.001066650 -0.000054219 0.000027155 21 9 -0.002543858 -0.001528459 0.002091067 22 9 -0.000262295 -0.000752328 0.000303090 23 6 -0.000276471 0.000493714 -0.000045068 24 6 -0.000439224 0.000283149 -0.000029335 25 6 -0.000074825 0.000179217 -0.000558869 26 6 -0.000067936 -0.000557378 0.000442544 27 6 -0.000127541 -0.000042117 -0.000663198 28 1 -0.000006262 -0.000183307 -0.000170062 29 6 0.000242170 0.000650509 -0.000400759 30 17 -0.000295185 -0.000009924 -0.001000761 31 1 0.000045591 0.000020047 -0.000105183 32 9 -0.000173364 0.000194316 0.000090593 33 7 0.000559862 0.001795808 0.001907864 34 8 0.000867306 -0.001573904 0.000566860 35 1 -0.000044627 0.000008791 0.000729415 36 16 0.000479788 -0.001437488 0.001702361 37 7 0.001348117 -0.001941104 0.001487056 38 8 -0.002683652 0.001633969 -0.000699364 39 8 0.000849014 0.002037325 -0.001556818 40 6 0.000276957 -0.000032989 -0.000724482 41 6 -0.000681558 0.000207816 -0.001291151 42 1 0.000134438 0.000092754 0.000085171 43 1 0.000195799 0.000071687 -0.000197616 44 1 -0.000090255 -0.000145611 -0.000048502 45 6 -0.000599092 -0.000049392 0.000011443 46 6 0.000386301 -0.000276877 -0.000348804 47 1 -0.000248523 -0.000627499 0.000451006 48 1 -0.000075036 0.000280919 -0.000008624 49 1 -0.000089596 -0.000129681 0.000104156 50 1 0.000227901 -0.000161819 -0.000144059 51 1 -0.000186629 -0.000227449 -0.000294352 52 1 -0.000083262 -0.000099089 0.000104441 53 1 0.000472428 -0.000213278 0.000140684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004450701 RMS 0.000913444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005582745 RMS 0.001098075 Search for a local minimum. Step number 13 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.01D-03 DEPred=-1.21D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 3.0000D-01 1.0681D+00 Trust test= 8.35D-01 RLast= 3.56D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00230 0.00230 0.00237 0.00405 Eigenvalues --- 0.00456 0.00519 0.00535 0.00623 0.00760 Eigenvalues --- 0.00802 0.01037 0.01135 0.01185 0.01202 Eigenvalues --- 0.01298 0.01339 0.01397 0.01435 0.01510 Eigenvalues --- 0.01524 0.01622 0.01647 0.01716 0.01925 Eigenvalues --- 0.01997 0.02009 0.02098 0.02169 0.02332 Eigenvalues --- 0.02478 0.02565 0.03580 0.04151 0.04553 Eigenvalues --- 0.04650 0.05251 0.05268 0.05326 0.05360 Eigenvalues --- 0.05569 0.05619 0.05637 0.05771 0.05938 Eigenvalues --- 0.06987 0.07427 0.08602 0.10693 0.10882 Eigenvalues --- 0.11122 0.11477 0.14209 0.15398 0.15827 Eigenvalues --- 0.15929 0.15949 0.15964 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16012 0.16021 0.16072 0.16173 Eigenvalues --- 0.17123 0.18210 0.18296 0.18539 0.20456 Eigenvalues --- 0.22446 0.22930 0.23379 0.23449 0.24050 Eigenvalues --- 0.24223 0.24478 0.24577 0.24857 0.24935 Eigenvalues --- 0.24971 0.24987 0.24996 0.24997 0.24998 Eigenvalues --- 0.24999 0.25039 0.25175 0.25357 0.27148 Eigenvalues --- 0.27495 0.27796 0.27875 0.28126 0.28570 Eigenvalues --- 0.29363 0.29918 0.30420 0.32296 0.32791 Eigenvalues --- 0.32918 0.33372 0.33547 0.33688 0.33721 Eigenvalues --- 0.33769 0.33779 0.33792 0.33816 0.33845 Eigenvalues --- 0.33865 0.33869 0.33881 0.33945 0.34000 Eigenvalues --- 0.34027 0.34154 0.34445 0.34546 0.35598 Eigenvalues --- 0.36972 0.37274 0.37697 0.38578 0.39017 Eigenvalues --- 0.39402 0.41010 0.41858 0.42293 0.45427 Eigenvalues --- 0.46121 0.48935 0.49480 0.49782 0.51030 Eigenvalues --- 0.53039 0.54770 0.55211 0.56973 0.57548 Eigenvalues --- 0.59229 0.70989 0.71328 0.75014 0.88592 Eigenvalues --- 0.89446 0.91089 0.92896 RFO step: Lambda=-1.95654786D-03 EMin= 1.56566815D-03 Quartic linear search produced a step of -0.09424. Iteration 1 RMS(Cart)= 0.13769789 RMS(Int)= 0.00415723 Iteration 2 RMS(Cart)= 0.01141738 RMS(Int)= 0.00007177 Iteration 3 RMS(Cart)= 0.00005323 RMS(Int)= 0.00006848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87428 0.00005 0.00015 -0.00183 -0.00168 2.87259 R2 2.62032 -0.00110 -0.00003 -0.00212 -0.00215 2.61817 R3 2.80220 0.00273 0.00010 0.00339 0.00349 2.80569 R4 2.03289 -0.00009 0.00002 -0.00049 -0.00047 2.03242 R5 2.04524 -0.00003 0.00004 -0.00099 -0.00095 2.04429 R6 2.05371 0.00009 -0.00000 0.00001 0.00001 2.05371 R7 2.03974 0.00024 -0.00013 0.00235 0.00221 2.04195 R8 1.78964 0.00049 0.00002 -0.00013 -0.00011 1.78953 R9 2.24860 0.00122 0.00002 0.00057 0.00059 2.24919 R10 2.63266 0.00043 -0.00015 0.00073 0.00057 2.63323 R11 2.75323 -0.00054 -0.00003 -0.00047 -0.00046 2.75277 R12 2.61679 -0.00170 0.00008 -0.00221 -0.00218 2.61460 R13 2.69436 0.00119 -0.00001 0.00416 0.00415 2.69851 R14 2.25831 -0.00040 0.00004 -0.00074 -0.00070 2.25761 R15 2.61388 0.00131 -0.00013 0.00181 0.00165 2.61552 R16 2.63085 0.00470 0.00061 0.00038 0.00100 2.63185 R17 2.51071 0.00022 0.00003 -0.00013 -0.00005 2.51066 R18 2.89333 0.00177 0.00023 0.00054 0.00077 2.89410 R19 2.01709 -0.00009 -0.00000 0.00013 0.00013 2.01722 R20 2.59378 0.00012 -0.00002 -0.00053 -0.00056 2.59322 R21 2.60635 -0.00007 0.00004 0.00244 0.00247 2.60883 R22 2.48625 0.00093 0.00002 0.00054 0.00055 2.48681 R23 2.47646 -0.00024 0.00002 -0.00035 -0.00034 2.47613 R24 2.49776 0.00051 -0.00004 0.00027 0.00024 2.49799 R25 2.64123 -0.00038 0.00007 -0.00331 -0.00324 2.63799 R26 2.02310 0.00022 0.00001 0.00115 0.00116 2.02426 R27 2.63708 -0.00160 0.00012 -0.00313 -0.00301 2.63407 R28 2.86968 -0.00195 0.00021 -0.00686 -0.00666 2.86303 R29 2.61562 0.00025 0.00005 -0.00125 -0.00119 2.61443 R30 3.30533 0.00001 -0.00003 -0.00045 -0.00047 3.30485 R31 2.59425 0.00013 -0.00003 0.00012 0.00009 2.59434 R32 2.02476 -0.00004 0.00000 0.00026 0.00026 2.02502 R33 2.48803 -0.00008 0.00001 -0.00040 -0.00040 2.48763 R34 2.59494 0.00048 0.00001 -0.00158 -0.00157 2.59337 R35 2.24998 0.00049 0.00002 -0.00023 -0.00022 2.24977 R36 1.87635 0.00040 -0.00003 0.00141 0.00138 1.87772 R37 3.18922 0.00090 -0.00012 0.00050 0.00038 3.18960 R38 3.06350 -0.00338 0.00079 -0.02034 -0.01955 3.04395 R39 2.67718 0.00190 0.00005 0.00022 0.00027 2.67745 R40 2.68367 0.00133 0.00008 -0.00087 -0.00079 2.68288 R41 2.75882 0.00052 0.00000 -0.00022 -0.00021 2.75861 R42 2.79867 -0.00035 0.00019 -0.00394 -0.00374 2.79493 R43 2.04163 0.00002 -0.00005 0.00031 0.00026 2.04189 R44 2.03501 0.00022 0.00001 -0.00006 -0.00005 2.03497 R45 2.05296 -0.00011 0.00008 -0.00164 -0.00157 2.05139 R46 2.88833 0.00022 -0.00005 0.00047 0.00043 2.88876 R47 2.89030 -0.00056 0.00004 -0.00165 -0.00162 2.88868 R48 2.03526 0.00069 -0.00006 0.00163 0.00156 2.03682 R49 2.05042 0.00014 -0.00002 0.00018 0.00016 2.05058 R50 2.04667 -0.00003 0.00003 -0.00069 -0.00066 2.04601 R51 2.05064 0.00001 -0.00001 -0.00015 -0.00016 2.05048 R52 2.04977 -0.00004 0.00002 -0.00043 -0.00042 2.04935 R53 2.05081 -0.00014 0.00007 -0.00169 -0.00162 2.04919 R54 2.04922 0.00042 -0.00009 0.00138 0.00128 2.05050 A1 1.99084 -0.00108 0.00049 -0.00557 -0.00507 1.98577 A2 1.96976 -0.00195 0.00024 -0.00596 -0.00570 1.96406 A3 1.89788 0.00082 -0.00046 0.00492 0.00446 1.90234 A4 1.84763 0.00347 0.00090 0.00730 0.00820 1.85583 A5 1.92386 -0.00096 -0.00043 -0.00709 -0.00754 1.91632 A6 1.82667 -0.00026 -0.00087 0.00719 0.00632 1.83300 A7 1.91286 0.00010 0.00004 0.00042 0.00046 1.91332 A8 1.90451 0.00016 0.00005 0.00093 0.00098 1.90548 A9 1.95799 -0.00040 0.00009 -0.00426 -0.00418 1.95381 A10 1.87930 -0.00006 -0.00005 0.00105 0.00100 1.88030 A11 1.91290 0.00010 -0.00007 0.00096 0.00089 1.91379 A12 1.89452 0.00010 -0.00006 0.00112 0.00106 1.89558 A13 1.91864 0.00028 -0.00016 0.00298 0.00282 1.92146 A14 2.12200 0.00013 -0.00000 -0.00032 -0.00035 2.12165 A15 2.17284 -0.00064 -0.00000 0.00030 0.00027 2.17311 A16 1.98823 0.00051 -0.00009 0.00034 0.00019 1.98841 A17 2.17949 -0.00027 -0.00001 -0.00077 -0.00092 2.17857 A18 2.06287 -0.00011 -0.00003 -0.00483 -0.00483 2.05803 A19 2.03875 0.00038 0.00010 0.00470 0.00483 2.04358 A20 2.11144 -0.00214 0.00020 -0.00381 -0.00363 2.10781 A21 2.05071 0.00132 0.00020 -0.00063 -0.00065 2.05006 A22 2.12097 0.00083 -0.00043 0.00469 0.00424 2.12521 A23 1.97591 -0.00425 -0.00127 0.00263 0.00135 1.97726 A24 2.20949 0.00558 0.00145 -0.00046 0.00099 2.21047 A25 2.09747 -0.00131 -0.00015 -0.00181 -0.00207 2.09541 A26 2.11949 -0.00121 -0.00027 0.00007 -0.00034 2.11915 A27 2.13569 0.00526 0.00118 0.00048 0.00150 2.13719 A28 2.02793 -0.00406 -0.00090 -0.00092 -0.00197 2.02596 A29 2.12581 0.00090 0.00026 -0.00044 -0.00015 2.12567 A30 2.02570 -0.00035 -0.00012 0.00086 0.00072 2.02642 A31 2.13141 -0.00055 -0.00013 -0.00059 -0.00074 2.13068 A32 2.12104 -0.00033 -0.00000 -0.00277 -0.00277 2.11827 A33 2.09316 0.00067 -0.00001 0.00365 0.00365 2.09680 A34 2.06892 -0.00034 0.00000 -0.00088 -0.00088 2.06805 A35 1.96958 -0.00117 0.00043 -0.00583 -0.00540 1.96418 A36 1.95814 0.00406 0.00037 0.00714 0.00751 1.96565 A37 1.90313 0.00012 -0.00046 0.00027 -0.00019 1.90294 A38 1.90955 -0.00033 0.00032 0.00268 0.00300 1.91255 A39 1.85440 -0.00009 -0.00045 0.00135 0.00090 1.85530 A40 1.86307 -0.00292 -0.00031 -0.00601 -0.00632 1.85675 A41 2.14059 -0.00026 0.00008 -0.00189 -0.00181 2.13878 A42 2.08673 0.00007 -0.00006 0.00104 0.00099 2.08772 A43 2.05586 0.00019 -0.00003 0.00084 0.00082 2.05667 A44 2.03561 0.00081 -0.00010 0.00327 0.00317 2.03879 A45 1.96762 0.00097 -0.00032 0.00264 0.00232 1.96994 A46 2.27991 -0.00178 0.00042 -0.00590 -0.00549 2.27442 A47 2.12333 -0.00021 -0.00001 0.00053 0.00051 2.12384 A48 2.17167 -0.00157 0.00028 -0.00619 -0.00592 2.16575 A49 1.98808 0.00178 -0.00027 0.00553 0.00525 1.99332 A50 2.07997 -0.00021 0.00007 -0.00251 -0.00244 2.07752 A51 2.11443 0.00004 -0.00004 -0.00002 -0.00007 2.11436 A52 2.08879 0.00017 -0.00003 0.00254 0.00251 2.09130 A53 2.11790 0.00021 -0.00004 0.00146 0.00141 2.11931 A54 2.08463 0.00009 0.00004 -0.00030 -0.00025 2.08437 A55 2.08065 -0.00030 -0.00000 -0.00117 -0.00117 2.07948 A56 2.09002 -0.00244 0.00036 -0.00620 -0.00602 2.08399 A57 2.08802 -0.00077 -0.00014 -0.00032 -0.00065 2.08738 A58 2.10458 0.00320 -0.00017 0.00526 0.00489 2.10947 A59 2.10893 -0.00083 0.00007 0.00241 0.00248 2.11141 A60 2.12039 0.00097 0.00015 -0.00520 -0.00505 2.11534 A61 2.00839 -0.00002 0.00021 0.00154 0.00175 2.01014 A62 1.76354 -0.00166 0.00060 -0.00715 -0.00651 1.75703 A63 1.87411 0.00196 -0.00038 0.00802 0.00750 1.88161 A64 1.87757 0.00205 -0.00087 0.01936 0.01839 1.89596 A65 1.90621 -0.00178 0.00055 -0.01561 -0.01509 1.89112 A66 1.89900 -0.00151 0.00041 -0.01302 -0.01261 1.88639 A67 2.11134 0.00066 -0.00021 0.00710 0.00653 2.11787 A68 2.07703 0.00048 -0.00068 0.00824 0.00713 2.08416 A69 2.10103 -0.00229 0.00001 -0.00516 -0.00563 2.09540 A70 2.08613 0.00184 -0.00018 0.00797 0.00738 2.09351 A71 1.89822 0.00023 0.00003 -0.00004 -0.00001 1.89821 A72 1.91190 0.00024 -0.00012 0.00197 0.00185 1.91375 A73 1.96128 -0.00027 0.00021 -0.00203 -0.00182 1.95947 A74 1.89054 -0.00014 -0.00007 0.00059 0.00052 1.89105 A75 1.89381 -0.00003 -0.00012 0.00064 0.00052 1.89433 A76 1.90674 -0.00002 0.00006 -0.00105 -0.00099 1.90574 A77 1.92339 0.00059 -0.00033 0.00556 0.00524 1.92863 A78 1.96104 -0.00110 0.00061 -0.01019 -0.00961 1.95143 A79 1.84887 0.00017 -0.00013 0.00031 0.00012 1.84899 A80 1.95287 0.00065 -0.00030 0.00679 0.00651 1.95938 A81 1.87566 -0.00022 -0.00009 0.00312 0.00304 1.87870 A82 1.89683 -0.00009 0.00024 -0.00560 -0.00540 1.89143 A83 1.91114 0.00036 -0.00026 0.00484 0.00458 1.91572 A84 1.92822 -0.00018 0.00012 -0.00225 -0.00213 1.92609 A85 1.96044 -0.00022 0.00015 -0.00298 -0.00283 1.95761 A86 1.89105 -0.00004 -0.00002 0.00042 0.00040 1.89145 A87 1.87459 -0.00001 -0.00007 0.00143 0.00136 1.87595 A88 1.89643 0.00010 0.00006 -0.00128 -0.00123 1.89521 A89 1.91408 -0.00057 0.00007 -0.00174 -0.00167 1.91240 A90 1.95375 0.00021 -0.00011 0.00147 0.00136 1.95511 A91 1.94651 0.00003 0.00003 -0.00040 -0.00038 1.94614 A92 1.87472 0.00020 0.00001 0.00057 0.00059 1.87530 A93 1.87730 0.00029 -0.00003 0.00165 0.00161 1.87891 A94 1.89452 -0.00015 0.00004 -0.00149 -0.00145 1.89307 D1 3.12445 -0.00118 -0.00077 -0.00374 -0.00452 3.11993 D2 1.07051 -0.00126 -0.00075 -0.00580 -0.00656 1.06395 D3 -1.02962 -0.00125 -0.00077 -0.00510 -0.00588 -1.03550 D4 -1.04911 0.00112 0.00101 -0.00284 -0.00183 -1.05094 D5 -3.10305 0.00104 0.00103 -0.00490 -0.00387 -3.10692 D6 1.08000 0.00106 0.00101 -0.00420 -0.00318 1.07682 D7 0.96958 0.00019 -0.00021 0.00565 0.00544 0.97502 D8 -1.08436 0.00012 -0.00019 0.00359 0.00340 -1.08096 D9 3.09870 0.00013 -0.00021 0.00429 0.00409 3.10278 D10 -0.89776 0.00039 -0.00248 0.05268 0.05017 -0.84759 D11 -3.07408 0.00101 -0.00380 0.05852 0.05472 -3.01936 D12 1.24299 -0.00005 -0.00305 0.04967 0.04665 1.28963 D13 1.57021 -0.00021 0.00001 0.03686 0.03686 1.60708 D14 -1.59867 0.00048 0.00151 0.05189 0.05341 -1.54526 D15 -2.52362 -0.00033 0.00145 0.03120 0.03263 -2.49099 D16 0.59068 0.00036 0.00296 0.04624 0.04918 0.63986 D17 -0.49066 -0.00002 0.00097 0.02961 0.03059 -0.46007 D18 2.62364 0.00067 0.00247 0.04464 0.04714 2.67078 D19 3.11622 -0.00032 -0.00167 0.00264 0.00098 3.11720 D20 0.04635 -0.00023 -0.00280 0.01787 0.01505 0.06140 D21 -0.00999 -0.00021 0.00133 -0.02003 -0.01868 -0.02867 D22 -3.07986 -0.00013 0.00020 -0.00479 -0.00460 -3.08447 D23 3.12351 -0.00024 0.00150 -0.02345 -0.02196 3.10155 D24 -0.04205 0.00011 0.00260 -0.03127 -0.02867 -0.07072 D25 -0.03398 -0.00034 -0.00161 -0.00002 -0.00164 -0.03562 D26 3.08365 0.00001 -0.00050 -0.00785 -0.00835 3.07529 D27 -3.04660 -0.00069 -0.00451 0.01534 0.01091 -3.03569 D28 0.08321 0.00074 -0.00036 0.03858 0.03821 0.12142 D29 0.02417 -0.00080 -0.00340 -0.00006 -0.00342 0.02075 D30 -3.12920 0.00063 0.00075 0.02318 0.02388 -3.10532 D31 -1.43965 -0.00031 0.00639 -0.06420 -0.05783 -1.49748 D32 1.68952 -0.00031 0.00627 -0.06387 -0.05760 1.63192 D33 1.76786 -0.00020 0.00535 -0.05001 -0.04465 1.72321 D34 -1.38616 -0.00020 0.00524 -0.04968 -0.04443 -1.43059 D35 3.00191 0.00019 0.00098 -0.02264 -0.02167 2.98024 D36 -0.11434 -0.00057 -0.00044 -0.03662 -0.03706 -0.15140 D37 -0.15153 0.00161 0.00513 0.00067 0.00586 -0.14567 D38 3.01541 0.00084 0.00372 -0.01331 -0.00953 3.00588 D39 -3.03689 -0.00074 -0.00147 0.00285 0.00140 -3.03548 D40 0.11846 -0.00031 -0.00190 0.03652 0.03466 0.15313 D41 0.07569 -0.00003 0.00012 0.01890 0.01902 0.09471 D42 -3.05215 0.00039 -0.00030 0.05257 0.05228 -2.99987 D43 0.00184 0.00040 0.00095 0.00003 0.00096 0.00280 D44 -3.11433 0.00003 -0.00023 0.00831 0.00805 -3.10628 D45 3.13049 0.00007 0.00136 -0.03166 -0.03026 3.10022 D46 0.01432 -0.00031 0.00019 -0.02338 -0.02317 -0.00885 D47 0.75818 -0.00052 -0.00259 -0.08302 -0.08561 0.67257 D48 -1.40864 -0.00235 -0.00364 -0.08767 -0.09130 -1.49994 D49 2.81447 -0.00127 -0.00319 -0.08473 -0.08792 2.72656 D50 -2.37033 -0.00013 -0.00299 -0.05102 -0.05402 -2.42435 D51 1.74603 -0.00196 -0.00405 -0.05566 -0.05971 1.68632 D52 -0.31404 -0.00089 -0.00360 -0.05273 -0.05633 -0.37037 D53 3.12582 -0.00003 0.00013 -0.00426 -0.00413 3.12169 D54 -0.01217 -0.00004 0.00007 -0.00356 -0.00348 -0.01566 D55 -0.00351 -0.00003 0.00024 -0.00463 -0.00438 -0.00789 D56 -3.14151 -0.00004 0.00018 -0.00392 -0.00373 3.13794 D57 -3.13533 0.00002 0.00029 0.00169 0.00198 -3.13335 D58 0.01096 -0.00009 -0.00034 0.00508 0.00475 0.01571 D59 -0.00579 0.00002 0.00018 0.00200 0.00218 -0.00361 D60 3.14050 -0.00009 -0.00045 0.00539 0.00495 -3.13774 D61 0.00817 0.00004 -0.00038 0.00403 0.00365 0.01182 D62 3.14107 0.00005 -0.00026 0.00485 0.00460 -3.13752 D63 -3.13696 0.00004 -0.00032 0.00334 0.00301 -3.13394 D64 -0.00406 0.00005 -0.00021 0.00416 0.00396 -0.00010 D65 -0.00391 -0.00002 0.00011 -0.00085 -0.00074 -0.00465 D66 3.12064 -0.00018 0.00053 -0.01099 -0.01044 3.11021 D67 -3.13493 -0.00005 -0.00003 -0.00191 -0.00194 -3.13687 D68 -0.01038 -0.00021 0.00039 -0.01205 -0.01164 -0.02202 D69 2.93896 -0.00073 0.00662 -0.12344 -0.11679 2.82217 D70 -0.16675 -0.00053 0.00376 -0.08356 -0.07983 -0.24658 D71 -0.21288 -0.00070 0.00675 -0.12240 -0.11561 -0.32849 D72 2.96460 -0.00050 0.00389 -0.08252 -0.07866 2.88594 D73 -0.00482 0.00001 0.00030 -0.00158 -0.00129 -0.00611 D74 3.13663 -0.00005 0.00026 -0.00505 -0.00479 3.13184 D75 -3.13104 0.00018 -0.00009 0.00767 0.00761 -3.12343 D76 0.01042 0.00012 -0.00012 0.00420 0.00411 0.01453 D77 0.00986 -0.00000 -0.00045 0.00101 0.00057 0.01043 D78 -3.13642 0.00011 0.00018 -0.00237 -0.00219 -3.13861 D79 -3.13159 0.00005 -0.00042 0.00443 0.00402 -3.12757 D80 0.00531 0.00017 0.00021 0.00104 0.00126 0.00657 D81 0.22856 -0.00008 -0.00200 0.01455 0.01258 0.24115 D82 3.03499 0.00034 -0.00038 0.01039 0.01004 3.04503 D83 -2.94926 -0.00037 0.00089 -0.02583 -0.02497 -2.97423 D84 -0.14283 0.00005 0.00251 -0.02999 -0.02751 -0.17034 D85 -3.13440 -0.00021 -0.00266 0.01823 0.01557 -3.11882 D86 1.15280 0.00177 -0.00339 0.03573 0.03245 1.18525 D87 -1.14516 -0.00188 -0.00226 0.00757 0.00519 -1.13997 D88 -0.30991 0.00002 -0.00116 0.01455 0.01340 -0.29651 D89 -2.30590 0.00201 -0.00188 0.03205 0.03028 -2.27562 D90 1.67932 -0.00164 -0.00076 0.00389 0.00302 1.68234 D91 1.43986 0.00048 -0.00492 0.08209 0.07709 1.51695 D92 -1.49259 0.00007 -0.00075 0.02105 0.02035 -1.47224 D93 -2.87156 0.00127 -0.00487 0.08215 0.07718 -2.79438 D94 0.47918 0.00086 -0.00070 0.02112 0.02044 0.49962 D95 -0.53318 -0.00051 -0.00437 0.06839 0.06400 -0.46918 D96 2.81755 -0.00092 -0.00020 0.00735 0.00727 2.82482 D97 2.57235 0.00019 0.00165 -0.01609 -0.01459 2.55776 D98 0.50907 0.00009 0.00179 -0.01792 -0.01628 0.49279 D99 -1.61375 0.00013 0.00166 -0.01661 -0.01509 -1.62884 D100 -0.77657 0.00009 -0.00245 0.04281 0.04050 -0.73607 D101 -2.83985 -0.00001 -0.00231 0.04098 0.03881 -2.80104 D102 1.32052 0.00003 -0.00244 0.04230 0.04000 1.36052 D103 -2.10494 0.00042 -0.01054 0.13142 0.12082 -1.98411 D104 1.98756 -0.00006 -0.01034 0.12583 0.11545 2.10301 D105 -0.08114 0.00055 -0.01088 0.13802 0.12709 0.04595 D106 1.24689 0.00018 -0.00628 0.07005 0.06382 1.31071 D107 -0.94380 -0.00031 -0.00608 0.06446 0.05845 -0.88536 D108 -3.01251 0.00030 -0.00662 0.07665 0.07009 -2.94241 D109 2.98798 0.00042 -0.00153 0.03620 0.03466 3.02264 D110 0.90654 0.00036 -0.00143 0.03404 0.03261 0.93914 D111 -1.21407 0.00050 -0.00170 0.03933 0.03763 -1.17644 D112 -1.09988 -0.00009 -0.00121 0.03213 0.03092 -1.06896 D113 3.10186 -0.00015 -0.00111 0.02997 0.02887 3.13073 D114 0.98125 -0.00000 -0.00138 0.03527 0.03389 1.01514 D115 0.98106 0.00004 -0.00115 0.03122 0.03007 1.01113 D116 -1.10038 -0.00002 -0.00105 0.02906 0.02802 -1.07236 D117 3.06220 0.00013 -0.00132 0.03436 0.03304 3.09524 D118 -3.10353 0.00040 -0.00156 0.03180 0.03023 -3.07330 D119 1.10065 0.00040 -0.00154 0.03130 0.02974 1.13039 D120 -1.02587 0.00041 -0.00153 0.03247 0.03091 -0.99496 D121 1.00514 -0.00003 -0.00134 0.02700 0.02566 1.03080 D122 -1.07387 -0.00004 -0.00133 0.02651 0.02517 -1.04869 D123 3.08280 -0.00003 -0.00132 0.02767 0.02635 3.10914 D124 -1.06328 -0.00010 -0.00121 0.02264 0.02145 -1.04182 D125 3.14091 -0.00010 -0.00120 0.02214 0.02097 -3.12131 D126 1.01438 -0.00009 -0.00119 0.02331 0.02214 1.03652 Item Value Threshold Converged? Maximum Force 0.005583 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.628551 0.001800 NO RMS Displacement 0.142563 0.001200 NO Predicted change in Energy=-1.203693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.186251 -0.197549 1.888912 2 6 0 -6.055266 1.030715 2.105523 3 8 0 -5.893283 -1.389038 1.888624 4 8 0 -1.954440 -0.197032 -2.541341 5 6 0 -2.719402 -0.168346 -1.629950 6 7 0 -2.345577 0.318616 -0.379025 7 6 0 -3.185203 0.408525 0.716994 8 8 0 -2.820488 0.936736 1.724577 9 7 0 -4.445937 -0.151089 0.602779 10 6 0 -4.894991 -0.612690 -0.632103 11 6 0 -4.100009 -0.628214 -1.696479 12 1 0 -4.424851 -0.225975 2.647977 13 1 0 -5.435369 1.917229 2.115381 14 1 0 -6.542692 0.956850 3.074051 15 6 0 -1.031050 0.858094 -0.237133 16 6 0 -6.337521 -1.072598 -0.862441 17 1 0 -4.442251 -0.949933 -2.655049 18 1 0 -6.815264 1.127173 1.343490 19 1 0 -6.470133 -1.425190 2.638761 20 9 0 -7.213022 -0.326280 -0.223486 21 9 0 -6.521440 -2.331394 -0.548564 22 9 0 -6.624755 -0.963074 -2.148082 23 6 0 0.044901 0.053582 0.042563 24 6 0 1.343467 0.551406 0.163423 25 6 0 1.507647 1.925937 0.000219 26 6 0 0.437063 2.758195 -0.274110 27 6 0 -0.816960 2.212737 -0.395176 28 1 0 -0.101120 -0.999679 0.172075 29 6 0 2.361740 -0.527935 0.469231 30 17 0 3.039324 2.755480 0.156137 31 1 0 0.571908 3.815028 -0.389173 32 9 0 -1.836686 3.002154 -0.659538 33 7 0 3.693247 -0.280335 0.247571 34 8 0 1.991377 -1.601491 0.826521 35 1 0 4.021899 0.643666 0.087734 36 16 0 4.877046 -1.395184 0.699908 37 7 0 6.211550 -0.609611 0.256494 38 8 0 4.735769 -2.536825 -0.127223 39 8 0 4.879864 -1.504526 2.115407 40 6 0 6.833399 0.328675 1.185969 41 6 0 6.688769 -0.690191 -1.141092 42 1 0 7.903883 0.303170 1.041281 43 1 0 6.620947 0.029848 2.198485 44 1 0 6.488856 1.346917 1.034676 45 6 0 8.025525 -1.428658 -1.208671 46 6 0 6.754547 0.688004 -1.799078 47 1 0 5.960423 -1.284146 -1.668788 48 1 0 8.305356 -1.586788 -2.245097 49 1 0 7.947244 -2.394251 -0.725201 50 1 0 8.826479 -0.869336 -0.736441 51 1 0 7.041169 0.580576 -2.839454 52 1 0 7.487908 1.330523 -1.324481 53 1 0 5.791699 1.187643 -1.772924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2599884 0.0406848 0.0393478 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4200.6354953388 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.16D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003272 -0.000684 0.000247 Ang= -0.38 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34463558 A.U. after 14 cycles NFock= 14 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 0.000687774 -0.000556435 0.001703892 2 6 0.001239021 -0.000278124 0.000815950 3 8 -0.003358907 -0.001330183 -0.000783102 4 8 -0.000151876 0.000383320 0.001907493 5 6 -0.001009927 -0.001378478 -0.004336437 6 7 0.000574507 0.001190951 0.001169853 7 6 0.000568772 0.000517607 -0.000407187 8 8 -0.000314030 0.000076610 -0.000205847 9 7 0.001173730 0.000286996 -0.000984418 10 6 0.000607595 0.000644252 0.002230597 11 6 -0.000107644 -0.000085946 0.000680271 12 1 -0.000894392 0.000909098 0.000673420 13 1 0.000406830 0.000483729 0.000067294 14 1 0.000336418 0.000185042 -0.000011022 15 6 0.001136015 0.000100032 0.001221929 16 6 -0.002384352 0.001399498 -0.000943030 17 1 -0.000089889 -0.000202396 -0.000009455 18 1 0.002232912 0.001840379 -0.001499258 19 1 0.000295864 -0.000511198 0.000721846 20 9 -0.002019352 -0.002285660 -0.000585522 21 9 0.001990186 -0.000291887 -0.000930558 22 9 -0.000053863 -0.000174738 0.000940476 23 6 -0.000745857 -0.000765925 -0.000080714 24 6 0.000228455 0.000821188 -0.000026513 25 6 0.000333965 0.001023581 -0.000688485 26 6 -0.000097831 -0.000586677 0.000421054 27 6 -0.000267725 -0.001062051 -0.001183090 28 1 0.000246166 -0.000114069 0.000194930 29 6 -0.002696730 -0.000683730 0.002469806 30 17 0.000024052 0.000017886 -0.000747868 31 1 -0.000001182 -0.000223394 -0.000046319 32 9 -0.000198986 -0.000226603 0.000405793 33 7 0.001637891 -0.000173356 -0.001821722 34 8 0.002035533 -0.000516178 -0.001415562 35 1 -0.000180446 -0.000145259 -0.000110652 36 16 -0.002726228 0.002746919 -0.001162361 37 7 0.001826743 0.004775972 0.002618374 38 8 -0.001121768 -0.003800799 -0.000405111 39 8 0.002244801 -0.003264378 -0.000027503 40 6 -0.000001854 0.000720286 -0.000666014 41 6 -0.001040910 -0.000057457 -0.000459360 42 1 -0.000047406 0.000250887 0.000091835 43 1 -0.000169067 0.000159172 0.000049905 44 1 0.000093098 0.000102474 0.000405149 45 6 -0.000134591 -0.000227258 0.000438954 46 6 -0.000230267 0.000016565 -0.000149543 47 1 -0.000483965 0.000265093 0.000277586 48 1 -0.000130144 0.000157316 0.000096408 49 1 -0.000055243 -0.000311513 0.000068080 50 1 0.000488234 0.000024618 -0.000084315 51 1 -0.000175840 -0.000144906 -0.000045912 52 1 0.000263504 0.000280910 0.000134367 53 1 0.000218208 0.000018218 0.000011614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775972 RMS 0.001170006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006335830 RMS 0.001185190 Search for a local minimum. Step number 14 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.21D-04 DEPred=-1.20D-03 R= 2.66D-01 Trust test= 2.66D-01 RLast= 4.64D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00230 0.00230 0.00238 0.00368 Eigenvalues --- 0.00456 0.00515 0.00592 0.00620 0.00794 Eigenvalues --- 0.00843 0.01075 0.01169 0.01196 0.01295 Eigenvalues --- 0.01314 0.01333 0.01402 0.01498 0.01509 Eigenvalues --- 0.01606 0.01621 0.01696 0.01884 0.01984 Eigenvalues --- 0.02002 0.02088 0.02131 0.02215 0.02428 Eigenvalues --- 0.02489 0.02559 0.03554 0.03851 0.04498 Eigenvalues --- 0.04659 0.05266 0.05324 0.05353 0.05386 Eigenvalues --- 0.05575 0.05598 0.05639 0.05791 0.05944 Eigenvalues --- 0.06996 0.07418 0.08508 0.10980 0.11017 Eigenvalues --- 0.11133 0.11603 0.15293 0.15571 0.15823 Eigenvalues --- 0.15930 0.15942 0.15964 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16011 0.16027 0.16169 0.16405 Eigenvalues --- 0.17134 0.18144 0.18431 0.18612 0.22186 Eigenvalues --- 0.22610 0.22938 0.23386 0.23541 0.23979 Eigenvalues --- 0.24126 0.24391 0.24623 0.24827 0.24890 Eigenvalues --- 0.24958 0.24979 0.24993 0.24996 0.24998 Eigenvalues --- 0.25001 0.25046 0.25150 0.25831 0.27079 Eigenvalues --- 0.27593 0.27874 0.27915 0.28189 0.29155 Eigenvalues --- 0.29444 0.29916 0.31869 0.32759 0.32794 Eigenvalues --- 0.32920 0.33334 0.33533 0.33689 0.33729 Eigenvalues --- 0.33770 0.33776 0.33799 0.33817 0.33856 Eigenvalues --- 0.33865 0.33867 0.33885 0.33931 0.34002 Eigenvalues --- 0.34016 0.34323 0.34470 0.35225 0.36707 Eigenvalues --- 0.36868 0.37307 0.37640 0.38578 0.39024 Eigenvalues --- 0.39382 0.40950 0.41843 0.43225 0.44513 Eigenvalues --- 0.45605 0.48862 0.49613 0.49858 0.50948 Eigenvalues --- 0.53024 0.54746 0.55226 0.56975 0.57545 Eigenvalues --- 0.59234 0.68147 0.71287 0.71589 0.88448 Eigenvalues --- 0.89328 0.90802 0.92896 RFO step: Lambda=-1.85088105D-03 EMin= 1.46191481D-03 Quartic linear search produced a step of -0.40266. Iteration 1 RMS(Cart)= 0.10165712 RMS(Int)= 0.00222469 Iteration 2 RMS(Cart)= 0.00491573 RMS(Int)= 0.00007386 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00007379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87259 0.00223 0.00068 0.00174 0.00241 2.87501 R2 2.61817 0.00269 0.00087 0.00018 0.00104 2.61921 R3 2.80569 -0.00025 -0.00141 0.00592 0.00451 2.81021 R4 2.03242 -0.00027 0.00019 -0.00109 -0.00090 2.03152 R5 2.04429 0.00058 0.00038 -0.00012 0.00027 2.04456 R6 2.05371 0.00018 -0.00000 0.00032 0.00031 2.05403 R7 2.04195 -0.00290 -0.00089 -0.00085 -0.00174 2.04021 R8 1.78953 0.00032 0.00004 0.00056 0.00061 1.79014 R9 2.24919 0.00076 -0.00024 0.00149 0.00125 2.25044 R10 2.63323 0.00034 -0.00023 0.00199 0.00175 2.63497 R11 2.75277 -0.00019 0.00019 -0.00160 -0.00143 2.75134 R12 2.61460 -0.00027 0.00088 -0.00446 -0.00358 2.61102 R13 2.69851 -0.00076 -0.00167 0.00342 0.00175 2.70025 R14 2.25761 -0.00016 0.00028 -0.00077 -0.00049 2.25712 R15 2.61552 0.00055 -0.00066 0.00439 0.00374 2.61927 R16 2.63185 0.00259 -0.00040 0.00853 0.00814 2.63999 R17 2.51066 -0.00008 0.00002 -0.00008 -0.00006 2.51060 R18 2.89410 0.00108 -0.00031 0.00448 0.00417 2.89826 R19 2.01722 0.00014 -0.00005 0.00030 0.00025 2.01747 R20 2.59322 0.00054 0.00022 0.00006 0.00028 2.59351 R21 2.60883 -0.00155 -0.00100 -0.00264 -0.00363 2.60519 R22 2.48681 -0.00113 -0.00022 0.00003 -0.00019 2.48662 R23 2.47613 0.00023 0.00014 -0.00040 -0.00026 2.47587 R24 2.49799 0.00075 -0.00009 0.00166 0.00157 2.49956 R25 2.63799 0.00111 0.00131 -0.00141 -0.00010 2.63788 R26 2.02426 -0.00018 -0.00047 0.00081 0.00034 2.02460 R27 2.63407 -0.00043 0.00121 -0.00331 -0.00210 2.63197 R28 2.86303 -0.00006 0.00268 -0.00688 -0.00420 2.85883 R29 2.61443 0.00091 0.00048 0.00060 0.00108 2.61551 R30 3.30485 0.00006 0.00019 -0.00017 0.00002 3.30487 R31 2.59434 0.00023 -0.00004 0.00010 0.00007 2.59440 R32 2.02502 -0.00016 -0.00011 -0.00007 -0.00018 2.02484 R33 2.48763 0.00036 0.00016 -0.00001 0.00015 2.48778 R34 2.59337 0.00136 0.00063 0.00062 0.00125 2.59462 R35 2.24977 0.00093 0.00009 0.00050 0.00059 2.25036 R36 1.87772 -0.00023 -0.00055 0.00073 0.00018 1.87790 R37 3.18960 -0.00011 -0.00015 0.00119 0.00104 3.19064 R38 3.04395 0.00634 0.00787 -0.01214 -0.00427 3.03968 R39 2.67745 0.00268 -0.00011 0.00255 0.00244 2.67989 R40 2.68288 0.00192 0.00032 0.00106 0.00138 2.68426 R41 2.75861 0.00071 0.00009 0.00183 0.00191 2.76052 R42 2.79493 0.00122 0.00151 -0.00211 -0.00060 2.79432 R43 2.04189 0.00021 -0.00010 0.00040 0.00029 2.04218 R44 2.03497 -0.00020 0.00002 -0.00004 -0.00002 2.03495 R45 2.05139 0.00041 0.00063 -0.00087 -0.00024 2.05115 R46 2.88876 -0.00062 -0.00017 -0.00020 -0.00037 2.88838 R47 2.88868 0.00005 0.00065 -0.00220 -0.00155 2.88714 R48 2.03682 0.00009 -0.00063 0.00241 0.00178 2.03860 R49 2.05058 0.00019 -0.00006 0.00056 0.00049 2.05107 R50 2.04601 0.00010 0.00026 -0.00039 -0.00013 2.04588 R51 2.05048 0.00026 0.00006 0.00014 0.00020 2.05068 R52 2.04935 0.00010 0.00017 -0.00026 -0.00009 2.04926 R53 2.04919 0.00036 0.00065 -0.00091 -0.00026 2.04893 R54 2.05050 0.00011 -0.00052 0.00191 0.00140 2.05190 A1 1.98577 0.00190 0.00204 0.00405 0.00601 1.99178 A2 1.96406 0.00454 0.00230 0.00345 0.00567 1.96973 A3 1.90234 -0.00299 -0.00180 -0.00648 -0.00826 1.89408 A4 1.85583 -0.00387 -0.00330 0.01081 0.00743 1.86326 A5 1.91632 0.00146 0.00303 -0.00813 -0.00506 1.91126 A6 1.83300 -0.00123 -0.00255 -0.00435 -0.00688 1.82612 A7 1.91332 -0.00040 -0.00018 -0.00069 -0.00087 1.91245 A8 1.90548 -0.00018 -0.00039 0.00055 0.00016 1.90564 A9 1.95381 0.00223 0.00168 0.00156 0.00324 1.95706 A10 1.88030 -0.00023 -0.00040 -0.00148 -0.00188 1.87841 A11 1.91379 -0.00079 -0.00036 -0.00051 -0.00086 1.91292 A12 1.89558 -0.00071 -0.00043 0.00046 0.00004 1.89562 A13 1.92146 -0.00015 -0.00114 0.00280 0.00166 1.92313 A14 2.12165 0.00036 0.00014 0.00172 0.00187 2.12352 A15 2.17311 -0.00065 -0.00011 -0.00249 -0.00259 2.17052 A16 1.98841 0.00029 -0.00007 0.00078 0.00072 1.98913 A17 2.17857 -0.00001 0.00037 -0.00066 -0.00024 2.17833 A18 2.05803 0.00070 0.00195 -0.00088 0.00106 2.05910 A19 2.04358 -0.00068 -0.00195 0.00115 -0.00080 2.04278 A20 2.10781 -0.00034 0.00146 -0.01008 -0.00863 2.09918 A21 2.05006 0.00025 0.00026 0.00265 0.00297 2.05303 A22 2.12521 0.00010 -0.00171 0.00749 0.00577 2.13098 A23 1.97726 -0.00169 -0.00054 -0.00605 -0.00666 1.97060 A24 2.21047 0.00192 -0.00040 0.00956 0.00911 2.21958 A25 2.09541 -0.00024 0.00083 -0.00359 -0.00271 2.09270 A26 2.11915 -0.00068 0.00014 -0.00176 -0.00163 2.11752 A27 2.13719 0.00369 -0.00060 0.01554 0.01486 2.15205 A28 2.02596 -0.00294 0.00079 -0.01319 -0.01248 2.01348 A29 2.12567 0.00046 0.00006 0.00196 0.00204 2.12771 A30 2.02642 -0.00005 -0.00029 0.00064 0.00034 2.02676 A31 2.13068 -0.00040 0.00030 -0.00257 -0.00228 2.12840 A32 2.11827 0.00020 0.00111 -0.00135 -0.00023 2.11804 A33 2.09680 -0.00051 -0.00147 0.00193 0.00046 2.09726 A34 2.06805 0.00030 0.00035 -0.00055 -0.00020 2.06784 A35 1.96418 0.00457 0.00218 0.00352 0.00568 1.96986 A36 1.96565 -0.00147 -0.00303 0.00750 0.00447 1.97012 A37 1.90294 0.00011 0.00008 -0.00073 -0.00065 1.90228 A38 1.91255 -0.00281 -0.00121 -0.00204 -0.00327 1.90928 A39 1.85530 -0.00169 -0.00036 -0.00289 -0.00325 1.85205 A40 1.85675 0.00112 0.00254 -0.00655 -0.00400 1.85275 A41 2.13878 -0.00027 0.00073 -0.00154 -0.00082 2.13796 A42 2.08772 -0.00011 -0.00040 0.00034 -0.00005 2.08767 A43 2.05667 0.00038 -0.00033 0.00119 0.00087 2.05754 A44 2.03879 0.00004 -0.00128 0.00283 0.00155 2.04034 A45 1.96994 0.00143 -0.00093 0.00233 0.00140 1.97134 A46 2.27442 -0.00147 0.00221 -0.00517 -0.00296 2.27146 A47 2.12384 -0.00042 -0.00021 -0.00136 -0.00157 2.12227 A48 2.16575 -0.00087 0.00239 -0.00549 -0.00311 2.16263 A49 1.99332 0.00129 -0.00211 0.00658 0.00446 1.99778 A50 2.07752 0.00025 0.00098 -0.00111 -0.00013 2.07739 A51 2.11436 0.00003 0.00003 -0.00013 -0.00010 2.11426 A52 2.09130 -0.00029 -0.00101 0.00123 0.00022 2.09151 A53 2.11931 0.00009 -0.00057 0.00165 0.00108 2.12040 A54 2.08437 -0.00021 0.00010 -0.00100 -0.00090 2.08347 A55 2.07948 0.00012 0.00047 -0.00067 -0.00019 2.07928 A56 2.08399 -0.00149 0.00243 -0.00587 -0.00405 2.07995 A57 2.08738 0.00044 0.00026 -0.00171 -0.00206 2.08532 A58 2.10947 0.00112 -0.00197 0.01101 0.00844 2.11791 A59 2.11141 -0.00108 -0.00100 0.00020 -0.00084 2.11058 A60 2.11534 0.00234 0.00203 0.00268 0.00468 2.12002 A61 2.01014 -0.00108 -0.00071 0.00089 0.00015 2.01029 A62 1.75703 -0.00065 0.00262 -0.01043 -0.00782 1.74921 A63 1.88161 -0.00118 -0.00302 0.00783 0.00484 1.88645 A64 1.89596 -0.00269 -0.00741 0.01186 0.00447 1.90043 A65 1.89112 0.00260 0.00608 -0.01057 -0.00447 1.88665 A66 1.88639 0.00285 0.00508 -0.00753 -0.00245 1.88394 A67 2.11787 -0.00091 -0.00263 0.00570 0.00317 2.12104 A68 2.08416 0.00163 -0.00287 0.01067 0.00778 2.09194 A69 2.09540 -0.00043 0.00227 -0.01072 -0.00849 2.08691 A70 2.09351 -0.00118 -0.00297 0.00809 0.00510 2.09862 A71 1.89821 0.00004 0.00000 0.00102 0.00102 1.89923 A72 1.91375 0.00011 -0.00075 0.00287 0.00212 1.91587 A73 1.95947 -0.00013 0.00073 -0.00286 -0.00213 1.95733 A74 1.89105 -0.00003 -0.00021 0.00002 -0.00019 1.89086 A75 1.89433 -0.00009 -0.00021 -0.00049 -0.00070 1.89363 A76 1.90574 0.00010 0.00040 -0.00050 -0.00010 1.90564 A77 1.92863 -0.00010 -0.00211 0.00669 0.00458 1.93321 A78 1.95143 -0.00020 0.00387 -0.01227 -0.00840 1.94303 A79 1.84899 0.00043 -0.00005 0.00233 0.00227 1.85126 A80 1.95938 0.00013 -0.00262 0.00718 0.00457 1.96395 A81 1.87870 -0.00012 -0.00123 0.00239 0.00116 1.87986 A82 1.89143 -0.00012 0.00217 -0.00638 -0.00420 1.88723 A83 1.91572 0.00020 -0.00184 0.00552 0.00368 1.91940 A84 1.92609 -0.00030 0.00086 -0.00320 -0.00234 1.92374 A85 1.95761 -0.00040 0.00114 -0.00400 -0.00286 1.95475 A86 1.89145 0.00007 -0.00016 0.00063 0.00047 1.89192 A87 1.87595 0.00018 -0.00055 0.00194 0.00139 1.87734 A88 1.89521 0.00027 0.00049 -0.00067 -0.00018 1.89502 A89 1.91240 -0.00027 0.00067 -0.00352 -0.00285 1.90956 A90 1.95511 0.00028 -0.00055 0.00241 0.00186 1.95697 A91 1.94614 -0.00001 0.00015 -0.00056 -0.00041 1.94573 A92 1.87530 0.00007 -0.00024 0.00157 0.00133 1.87663 A93 1.87891 0.00012 -0.00065 0.00247 0.00182 1.88073 A94 1.89307 -0.00018 0.00058 -0.00224 -0.00166 1.89141 D1 3.11993 0.00010 0.00182 -0.01472 -0.01291 3.10702 D2 1.06395 0.00072 0.00264 -0.01285 -0.01022 1.05373 D3 -1.03550 0.00031 0.00237 -0.01480 -0.01244 -1.04794 D4 -1.05094 -0.00013 0.00074 0.00526 0.00601 -1.04493 D5 -3.10692 0.00049 0.00156 0.00714 0.00871 -3.09821 D6 1.07682 0.00008 0.00128 0.00519 0.00648 1.08330 D7 0.97502 -0.00087 -0.00219 -0.00215 -0.00435 0.97068 D8 -1.08096 -0.00025 -0.00137 -0.00028 -0.00165 -1.08261 D9 3.10278 -0.00066 -0.00165 -0.00223 -0.00388 3.09890 D10 -0.84759 0.00237 -0.02020 0.07121 0.05104 -0.79655 D11 -3.01936 -0.00183 -0.02203 0.05620 0.03415 -2.98521 D12 1.28963 0.00092 -0.01878 0.05952 0.04073 1.33036 D13 1.60708 -0.00332 -0.01484 -0.06332 -0.07816 1.52891 D14 -1.54526 -0.00428 -0.02151 -0.07288 -0.09443 -1.63969 D15 -2.49099 -0.00072 -0.01314 -0.04824 -0.06132 -2.55232 D16 0.63986 -0.00169 -0.01980 -0.05780 -0.07759 0.56227 D17 -0.46007 -0.00136 -0.01232 -0.05465 -0.06695 -0.52702 D18 2.67078 -0.00233 -0.01898 -0.06421 -0.08322 2.58756 D19 3.11720 -0.00054 -0.00039 -0.00474 -0.00518 3.11202 D20 0.06140 -0.00066 -0.00606 0.00067 -0.00542 0.05599 D21 -0.02867 0.00040 0.00752 -0.00298 0.00454 -0.02413 D22 -3.08447 0.00029 0.00185 0.00243 0.00430 -3.08017 D23 3.10155 0.00077 0.00884 0.00487 0.01369 3.11524 D24 -0.07072 0.00130 0.01155 0.00613 0.01763 -0.05309 D25 -0.03562 -0.00022 0.00066 0.00304 0.00366 -0.03196 D26 3.07529 0.00032 0.00336 0.00429 0.00760 3.08289 D27 -3.03569 -0.00039 -0.00439 0.00942 0.00495 -3.03074 D28 0.12142 -0.00059 -0.01538 0.00468 -0.01067 0.11075 D29 0.02075 -0.00022 0.00138 0.00396 0.00527 0.02603 D30 -3.10532 -0.00042 -0.00962 -0.00078 -0.01035 -3.11567 D31 -1.49748 -0.00006 0.02329 -0.05847 -0.03518 -1.53266 D32 1.63192 -0.00007 0.02319 -0.05597 -0.03277 1.59914 D33 1.72321 -0.00019 0.01798 -0.05340 -0.03542 1.68779 D34 -1.43059 -0.00020 0.01789 -0.05090 -0.03301 -1.46360 D35 2.98024 -0.00028 0.00873 -0.01456 -0.00579 2.97445 D36 -0.15140 0.00060 0.01492 -0.00579 0.00908 -0.14231 D37 -0.14567 -0.00047 -0.00236 -0.01919 -0.02158 -0.16725 D38 3.00588 0.00041 0.00384 -0.01042 -0.00670 2.99917 D39 -3.03548 0.00056 -0.00057 0.01612 0.01563 -3.01986 D40 0.15313 -0.00142 -0.01396 0.00102 -0.01306 0.14006 D41 0.09471 -0.00047 -0.00766 0.00597 -0.00168 0.09303 D42 -2.99987 -0.00245 -0.02105 -0.00913 -0.03037 -3.03023 D43 0.00280 0.00025 -0.00039 -0.00488 -0.00521 -0.00241 D44 -3.10628 -0.00033 -0.00324 -0.00627 -0.00943 -3.11571 D45 3.10022 0.00228 0.01219 0.01003 0.02201 3.12223 D46 -0.00885 0.00170 0.00933 0.00864 0.01779 0.00894 D47 0.67257 0.00067 0.03447 -0.00323 0.03127 0.70384 D48 -1.49994 0.00198 0.03676 -0.00920 0.02758 -1.47236 D49 2.72656 0.00142 0.03540 -0.00516 0.03026 2.75681 D50 -2.42435 -0.00126 0.02175 -0.01782 0.00392 -2.42043 D51 1.68632 0.00005 0.02404 -0.02379 0.00023 1.68655 D52 -0.37037 -0.00051 0.02268 -0.01975 0.00291 -0.36746 D53 3.12169 -0.00004 0.00166 -0.00372 -0.00206 3.11964 D54 -0.01566 -0.00004 0.00140 -0.00249 -0.00109 -0.01674 D55 -0.00789 -0.00002 0.00176 -0.00620 -0.00443 -0.01233 D56 3.13794 -0.00003 0.00150 -0.00497 -0.00346 3.13448 D57 -3.13335 -0.00003 -0.00080 -0.00180 -0.00260 -3.13594 D58 0.01571 -0.00017 -0.00191 0.00104 -0.00087 0.01484 D59 -0.00361 -0.00004 -0.00088 0.00062 -0.00026 -0.00386 D60 -3.13774 -0.00018 -0.00199 0.00347 0.00147 -3.13626 D61 0.01182 0.00010 -0.00147 0.00826 0.00679 0.01861 D62 -3.13752 0.00007 -0.00185 0.00772 0.00587 -3.13165 D63 -3.13394 0.00011 -0.00121 0.00705 0.00583 -3.12811 D64 -0.00010 0.00008 -0.00159 0.00651 0.00491 0.00481 D65 -0.00465 -0.00012 0.00030 -0.00496 -0.00466 -0.00931 D66 3.11021 -0.00030 0.00420 -0.01817 -0.01396 3.09625 D67 -3.13687 -0.00010 0.00078 -0.00436 -0.00358 -3.14045 D68 -0.02202 -0.00028 0.00469 -0.01757 -0.01288 -0.03490 D69 2.82217 -0.00028 0.04703 -0.11615 -0.06925 2.75293 D70 -0.24658 -0.00146 0.03215 -0.16974 -0.13748 -0.38406 D71 -0.32849 -0.00031 0.04655 -0.11673 -0.07029 -0.39878 D72 2.88594 -0.00149 0.03167 -0.17032 -0.13852 2.74742 D73 -0.00611 0.00006 0.00052 -0.00019 0.00033 -0.00578 D74 3.13184 0.00001 0.00193 -0.00409 -0.00216 3.12968 D75 -3.12343 0.00025 -0.00306 0.01197 0.00892 -3.11451 D76 0.01453 0.00020 -0.00165 0.00807 0.00642 0.02095 D77 0.01043 0.00003 -0.00023 0.00248 0.00225 0.01268 D78 -3.13861 0.00016 0.00088 -0.00036 0.00053 -3.13808 D79 -3.12757 0.00008 -0.00162 0.00633 0.00471 -3.12286 D80 0.00657 0.00021 -0.00051 0.00349 0.00299 0.00956 D81 0.24115 -0.00061 -0.00507 -0.03075 -0.03593 0.20522 D82 3.04503 -0.00017 -0.00404 -0.01729 -0.02145 3.02358 D83 -2.97423 0.00055 0.01005 0.02298 0.03316 -2.94107 D84 -0.17034 0.00100 0.01108 0.03644 0.04764 -0.12271 D85 -3.11882 -0.00014 -0.00627 0.00440 -0.00188 -3.12070 D86 1.18525 -0.00233 -0.01307 0.01789 0.00479 1.19004 D87 -1.13997 0.00179 -0.00209 -0.00449 -0.00656 -1.14653 D88 -0.29651 0.00023 -0.00539 0.01697 0.01158 -0.28493 D89 -2.27562 -0.00196 -0.01219 0.03045 0.01824 -2.25738 D90 1.68234 0.00216 -0.00121 0.00808 0.00690 1.68924 D91 1.51695 -0.00037 -0.03104 0.07982 0.04878 1.56572 D92 -1.47224 -0.00043 -0.00819 0.01891 0.01073 -1.46151 D93 -2.79438 -0.00106 -0.03108 0.08027 0.04920 -2.74518 D94 0.49962 -0.00113 -0.00823 0.01935 0.01116 0.51078 D95 -0.46918 0.00190 -0.02577 0.07390 0.04809 -0.42109 D96 2.82482 0.00183 -0.00293 0.01298 0.01004 2.83487 D97 2.55776 0.00007 0.00587 -0.01309 -0.00726 2.55050 D98 0.49279 0.00001 0.00655 -0.01537 -0.00887 0.48392 D99 -1.62884 -0.00010 0.00608 -0.01482 -0.00880 -1.63763 D100 -0.73607 0.00020 -0.01631 0.04609 0.02984 -0.70624 D101 -2.80104 0.00014 -0.01563 0.04381 0.02823 -2.77281 D102 1.36052 0.00003 -0.01611 0.04436 0.02831 1.38882 D103 -1.98411 0.00025 -0.04865 0.11005 0.06135 -1.92276 D104 2.10301 0.00030 -0.04649 0.10472 0.05819 2.16119 D105 0.04595 0.00030 -0.05118 0.11754 0.06633 0.11228 D106 1.31071 -0.00006 -0.02570 0.04859 0.02293 1.33364 D107 -0.88536 -0.00001 -0.02353 0.04326 0.01977 -0.86559 D108 -2.94241 -0.00002 -0.02822 0.05609 0.02791 -2.91451 D109 3.02264 0.00031 -0.01395 0.04460 0.03064 3.05328 D110 0.93914 0.00028 -0.01313 0.04234 0.02921 0.96836 D111 -1.17644 0.00042 -0.01515 0.04817 0.03302 -1.14343 D112 -1.06896 0.00008 -0.01245 0.03900 0.02656 -1.04241 D113 3.13073 0.00004 -0.01163 0.03675 0.02512 -3.12733 D114 1.01514 0.00018 -0.01365 0.04257 0.02893 1.04407 D115 1.01113 -0.00008 -0.01211 0.03695 0.02484 1.03597 D116 -1.07236 -0.00011 -0.01128 0.03469 0.02341 -1.04895 D117 3.09524 0.00003 -0.01330 0.04052 0.02721 3.12245 D118 -3.07330 -0.00009 -0.01217 0.03152 0.01934 -3.05396 D119 1.13039 -0.00017 -0.01197 0.03036 0.01838 1.14878 D120 -0.99496 -0.00013 -0.01245 0.03195 0.01950 -0.97546 D121 1.03080 0.00009 -0.01033 0.02662 0.01628 1.04708 D122 -1.04869 0.00001 -0.01014 0.02546 0.01533 -1.03336 D123 3.10914 0.00005 -0.01061 0.02705 0.01644 3.12559 D124 -1.04182 0.00024 -0.00864 0.02346 0.01483 -1.02699 D125 -3.12131 0.00016 -0.00844 0.02231 0.01387 -3.10744 D126 1.03652 0.00020 -0.00891 0.02390 0.01499 1.05151 Item Value Threshold Converged? Maximum Force 0.006336 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.455873 0.001800 NO RMS Displacement 0.103527 0.001200 NO Predicted change in Energy=-1.409857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.171818 -0.143448 1.900788 2 6 0 -5.949772 1.139322 2.153592 3 8 0 -5.950982 -1.289692 1.910577 4 8 0 -1.948938 -0.272404 -2.538670 5 6 0 -2.711129 -0.222442 -1.625014 6 7 0 -2.339331 0.306506 -0.389602 7 6 0 -3.178270 0.426664 0.701648 8 8 0 -2.809096 0.994745 1.685328 9 7 0 -4.443342 -0.131266 0.604396 10 6 0 -4.890624 -0.633860 -0.619945 11 6 0 -4.090252 -0.685986 -1.679065 12 1 0 -4.400470 -0.227345 2.644886 13 1 0 -5.268821 1.980015 2.164772 14 1 0 -6.420996 1.084449 3.131541 15 6 0 -1.026947 0.857540 -0.263903 16 6 0 -6.320755 -1.137034 -0.851811 17 1 0 -4.428296 -1.046418 -2.625420 18 1 0 -6.715806 1.303533 1.410740 19 1 0 -6.539651 -1.278488 2.652683 20 9 0 -7.228549 -0.384341 -0.267983 21 9 0 -6.487889 -2.383663 -0.485022 22 9 0 -6.587041 -1.095563 -2.146778 23 6 0 0.046091 0.074857 0.081853 24 6 0 1.342095 0.582801 0.186373 25 6 0 1.506747 1.944440 -0.055836 26 6 0 0.437573 2.755048 -0.395579 27 6 0 -0.812926 2.198465 -0.501975 28 1 0 -0.100608 -0.968269 0.277329 29 6 0 2.359473 -0.470213 0.566832 30 17 0 3.034569 2.783252 0.087962 31 1 0 0.570833 3.803863 -0.569779 32 9 0 -1.830739 2.966762 -0.828914 33 7 0 3.683060 -0.261008 0.267650 34 8 0 1.997639 -1.463960 1.114222 35 1 0 4.004301 0.630478 -0.031653 36 16 0 4.886582 -1.312838 0.811645 37 7 0 6.191715 -0.586442 0.214700 38 8 0 4.725586 -2.551255 0.139694 39 8 0 4.954828 -1.239986 2.228582 40 6 0 6.888431 0.423654 1.007322 41 6 0 6.591423 -0.839909 -1.186199 42 1 0 7.946496 0.364085 0.795641 43 1 0 6.741254 0.228958 2.056146 44 1 0 6.547804 1.428836 0.779889 45 6 0 7.880024 -1.660026 -1.242137 46 6 0 6.691181 0.461817 -1.979770 47 1 0 5.803524 -1.436877 -1.618181 48 1 0 8.113216 -1.914406 -2.271198 49 1 0 7.763674 -2.578564 -0.681026 50 1 0 8.727131 -1.114048 -0.839746 51 1 0 6.898274 0.234897 -3.019765 52 1 0 7.490519 1.099587 -1.619352 53 1 0 5.762294 1.022828 -1.941832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2548191 0.0408155 0.0395763 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4198.8058046842 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.16D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.028072 -0.000947 0.000429 Ang= 3.22 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34505613 A.U. after 14 cycles NFock= 14 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 0.001292199 0.000020677 -0.000229346 2 6 -0.000494649 0.000161679 -0.000100119 3 8 -0.002983778 0.000208243 0.000579162 4 8 0.000753441 0.000134823 0.000591369 5 6 -0.000626201 0.000271474 -0.002360073 6 7 -0.002936874 0.001354713 0.001390900 7 6 0.001099247 0.000566061 0.002982259 8 8 0.001143977 -0.002729260 -0.002204798 9 7 -0.000585699 -0.000946977 -0.000193493 10 6 0.000083009 0.000066573 -0.000913884 11 6 0.000204122 0.000332233 0.000406547 12 1 -0.000236009 0.001426563 -0.000327273 13 1 -0.000095649 -0.000205130 0.000155989 14 1 -0.000116501 -0.000094074 -0.000009476 15 6 0.000019957 -0.001518260 -0.000301846 16 6 0.000634997 -0.000522518 0.000749468 17 1 0.000115935 0.000368025 -0.000161536 18 1 -0.000856898 -0.000752049 0.000665230 19 1 0.000098829 -0.000047905 0.001084183 20 9 0.001810447 0.000617388 -0.000708830 21 9 0.001930424 0.000827764 -0.002294875 22 9 0.000049634 0.000445079 0.000990960 23 6 -0.001236152 -0.000432188 -0.000115341 24 6 -0.003072593 -0.000518413 0.001699106 25 6 0.000652613 0.001238966 0.000055662 26 6 -0.000114614 -0.000178213 -0.000137162 27 6 0.000424674 -0.000136146 0.000180571 28 1 0.000227414 -0.000220638 0.000193580 29 6 0.009489914 0.002045866 -0.002631472 30 17 -0.000413701 -0.000290313 -0.000763482 31 1 0.000080071 -0.000180611 -0.000004052 32 9 -0.000050511 -0.000258740 0.000625648 33 7 -0.001579465 -0.003585619 -0.002012627 34 8 -0.003523269 -0.000124165 0.000511703 35 1 -0.000550329 -0.000052223 0.000149030 36 16 -0.002074957 0.004883627 -0.002252496 37 7 0.000651741 0.006180273 0.002057425 38 8 0.001367742 -0.005432695 -0.000006574 39 8 0.001251404 -0.004695266 0.000857456 40 6 -0.000334749 0.000506499 -0.000209781 41 6 -0.000610406 -0.000101210 0.000436599 42 1 -0.000294599 0.000051164 0.000026670 43 1 -0.000330365 -0.000136898 0.000166123 44 1 0.000109863 0.000103568 0.000343939 45 6 0.000318027 -0.000194785 0.000399218 46 6 -0.000777862 0.000251092 0.000308221 47 1 -0.000282026 0.000769131 0.000017397 48 1 0.000047415 -0.000011681 0.000145412 49 1 -0.000028886 -0.000212805 0.000028825 50 1 0.000363528 0.000082808 -0.000039225 51 1 -0.000012783 0.000083145 0.000301889 52 1 0.000201343 0.000346062 0.000094009 53 1 -0.000202441 0.000235285 -0.000216787 ------------------------------------------------------------------- Cartesian Forces: Max 0.009489914 RMS 0.001522128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009443529 RMS 0.001608058 Search for a local minimum. Step number 15 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.21D-04 DEPred=-1.41D-03 R= 2.98D-01 Trust test= 2.98D-01 RLast= 3.77D-01 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00230 0.00230 0.00238 0.00357 Eigenvalues --- 0.00456 0.00507 0.00594 0.00613 0.00791 Eigenvalues --- 0.00862 0.01072 0.01168 0.01199 0.01293 Eigenvalues --- 0.01322 0.01372 0.01425 0.01475 0.01505 Eigenvalues --- 0.01620 0.01622 0.01706 0.01920 0.01990 Eigenvalues --- 0.02005 0.02098 0.02164 0.02308 0.02477 Eigenvalues --- 0.02558 0.02710 0.03558 0.04252 0.04646 Eigenvalues --- 0.05154 0.05262 0.05357 0.05364 0.05476 Eigenvalues --- 0.05586 0.05587 0.05680 0.05798 0.06137 Eigenvalues --- 0.07003 0.07404 0.08634 0.10778 0.11098 Eigenvalues --- 0.11191 0.11560 0.14506 0.15440 0.15837 Eigenvalues --- 0.15930 0.15941 0.15964 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16013 0.16029 0.16171 0.16255 Eigenvalues --- 0.17296 0.18097 0.18358 0.18616 0.21720 Eigenvalues --- 0.22582 0.22938 0.23385 0.23449 0.24121 Eigenvalues --- 0.24298 0.24502 0.24771 0.24880 0.24917 Eigenvalues --- 0.24970 0.24976 0.24994 0.24998 0.25000 Eigenvalues --- 0.25028 0.25072 0.25348 0.25968 0.27210 Eigenvalues --- 0.27561 0.27859 0.27875 0.28236 0.28808 Eigenvalues --- 0.29402 0.29966 0.31151 0.32168 0.32782 Eigenvalues --- 0.32917 0.33388 0.33558 0.33689 0.33727 Eigenvalues --- 0.33770 0.33777 0.33795 0.33818 0.33851 Eigenvalues --- 0.33865 0.33871 0.33881 0.33947 0.34002 Eigenvalues --- 0.34030 0.34243 0.34515 0.34882 0.35909 Eigenvalues --- 0.37266 0.37298 0.37642 0.38578 0.39020 Eigenvalues --- 0.39384 0.41035 0.41838 0.42621 0.45487 Eigenvalues --- 0.47130 0.48889 0.49603 0.49983 0.51231 Eigenvalues --- 0.53131 0.54740 0.55188 0.56988 0.57543 Eigenvalues --- 0.59273 0.70834 0.71309 0.75510 0.88485 Eigenvalues --- 0.89239 0.91904 0.92956 RFO step: Lambda=-1.97334524D-03 EMin= 1.44270854D-03 Quartic linear search produced a step of -0.40818. Iteration 1 RMS(Cart)= 0.10561046 RMS(Int)= 0.00134322 Iteration 2 RMS(Cart)= 0.00549997 RMS(Int)= 0.00010318 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00010317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87501 -0.00065 -0.00099 0.00249 0.00151 2.87652 R2 2.61921 0.00037 -0.00043 0.00253 0.00210 2.62131 R3 2.81021 -0.00368 -0.00184 -0.00359 -0.00543 2.80478 R4 2.03152 0.00097 0.00037 0.00125 0.00161 2.03313 R5 2.04456 -0.00018 -0.00011 0.00037 0.00026 2.04482 R6 2.05403 -0.00004 -0.00013 0.00026 0.00013 2.05416 R7 2.04021 0.00115 0.00071 -0.00150 -0.00079 2.03942 R8 1.79014 -0.00019 -0.00025 0.00019 -0.00006 1.79008 R9 2.25044 -0.00035 -0.00051 0.00043 -0.00008 2.25036 R10 2.63497 -0.00013 -0.00071 0.00074 0.00005 2.63502 R11 2.75134 0.00080 0.00058 -0.00001 0.00060 2.75193 R12 2.61102 0.00258 0.00146 -0.00006 0.00140 2.61242 R13 2.70025 -0.00149 -0.00071 -0.00463 -0.00534 2.69491 R14 2.25712 0.00057 0.00020 -0.00041 -0.00022 2.25691 R15 2.61927 -0.00279 -0.00153 -0.00180 -0.00336 2.61591 R16 2.63999 -0.00648 -0.00332 -0.00171 -0.00506 2.63493 R17 2.51060 0.00013 0.00003 -0.00016 -0.00014 2.51046 R18 2.89826 -0.00204 -0.00170 -0.00094 -0.00264 2.89562 R19 2.01747 -0.00030 -0.00010 -0.00003 -0.00013 2.01735 R20 2.59351 0.00055 -0.00012 0.00045 0.00033 2.59384 R21 2.60519 0.00047 0.00148 -0.00546 -0.00398 2.60122 R22 2.48662 0.00104 0.00008 0.00006 0.00013 2.48675 R23 2.47587 0.00062 0.00011 0.00052 0.00063 2.47650 R24 2.49956 0.00066 -0.00064 0.00143 0.00079 2.50035 R25 2.63788 0.00083 0.00004 0.00382 0.00386 2.64174 R26 2.02460 -0.00011 -0.00014 -0.00025 -0.00039 2.02421 R27 2.63197 -0.00016 0.00086 0.00049 0.00135 2.63332 R28 2.85883 0.00033 0.00171 0.00054 0.00225 2.86108 R29 2.61551 0.00038 -0.00044 0.00334 0.00290 2.61840 R30 3.30487 -0.00029 -0.00001 -0.00018 -0.00018 3.30469 R31 2.59440 0.00033 -0.00003 -0.00032 -0.00035 2.59406 R32 2.02484 -0.00007 0.00007 -0.00034 -0.00026 2.02458 R33 2.48778 0.00061 -0.00006 0.00087 0.00081 2.48859 R34 2.59462 -0.00013 -0.00051 0.00331 0.00280 2.59742 R35 2.25036 0.00005 -0.00024 0.00029 0.00005 2.25040 R36 1.87790 -0.00008 -0.00007 -0.00096 -0.00103 1.87687 R37 3.19064 -0.00107 -0.00043 0.00043 0.00000 3.19064 R38 3.03968 0.00870 0.00174 0.02370 0.02544 3.06512 R39 2.67989 0.00125 -0.00100 0.00439 0.00339 2.68328 R40 2.68426 0.00047 -0.00056 0.00312 0.00255 2.68681 R41 2.76052 -0.00028 -0.00078 0.00178 0.00100 2.76152 R42 2.79432 0.00177 0.00025 0.00488 0.00512 2.79945 R43 2.04218 0.00016 -0.00012 0.00071 0.00059 2.04278 R44 2.03495 -0.00029 0.00001 -0.00067 -0.00066 2.03429 R45 2.05115 0.00036 0.00010 0.00086 0.00096 2.05211 R46 2.88838 -0.00091 0.00015 -0.00263 -0.00248 2.88591 R47 2.88714 0.00077 0.00063 0.00097 0.00160 2.88874 R48 2.03860 -0.00053 -0.00073 0.00025 -0.00048 2.03812 R49 2.05107 0.00001 -0.00020 0.00042 0.00022 2.05129 R50 2.04588 0.00009 0.00005 0.00018 0.00024 2.04612 R51 2.05068 0.00023 -0.00008 0.00082 0.00074 2.05142 R52 2.04926 0.00015 0.00004 0.00018 0.00021 2.04947 R53 2.04893 0.00039 0.00011 0.00097 0.00108 2.05001 R54 2.05190 -0.00038 -0.00057 0.00021 -0.00036 2.05154 A1 1.99178 0.00043 -0.00245 0.00644 0.00398 1.99577 A2 1.96973 0.00019 -0.00232 0.00550 0.00322 1.97295 A3 1.89408 0.00063 0.00337 -0.00090 0.00243 1.89651 A4 1.86326 -0.00247 -0.00303 -0.01316 -0.01615 1.84711 A5 1.91126 0.00083 0.00207 0.00795 0.00995 1.92121 A6 1.82612 0.00041 0.00281 -0.00671 -0.00390 1.82222 A7 1.91245 0.00039 0.00036 0.00062 0.00098 1.91343 A8 1.90564 0.00003 -0.00006 -0.00020 -0.00026 1.90538 A9 1.95706 -0.00101 -0.00132 0.00174 0.00042 1.95747 A10 1.87841 0.00005 0.00077 -0.00114 -0.00037 1.87804 A11 1.91292 0.00025 0.00035 -0.00092 -0.00057 1.91236 A12 1.89562 0.00031 -0.00001 -0.00022 -0.00024 1.89538 A13 1.92313 -0.00056 -0.00068 -0.00216 -0.00283 1.92029 A14 2.12352 -0.00024 -0.00076 0.00032 -0.00073 2.12279 A15 2.17052 0.00038 0.00106 -0.00198 -0.00122 2.16930 A16 1.98913 -0.00014 -0.00029 0.00142 0.00096 1.99009 A17 2.17833 -0.00026 0.00010 -0.00037 -0.00022 2.17811 A18 2.05910 0.00006 -0.00043 0.00387 0.00341 2.06250 A19 2.04278 0.00020 0.00033 -0.00317 -0.00288 2.03990 A20 2.09918 0.00440 0.00352 0.00385 0.00737 2.10655 A21 2.05303 -0.00182 -0.00121 -0.00103 -0.00224 2.05079 A22 2.13098 -0.00258 -0.00235 -0.00281 -0.00516 2.12581 A23 1.97060 0.00463 0.00272 0.00051 0.00323 1.97383 A24 2.21958 -0.00715 -0.00372 -0.00380 -0.00752 2.21206 A25 2.09270 0.00251 0.00111 0.00280 0.00385 2.09655 A26 2.11752 0.00131 0.00067 -0.00031 0.00038 2.11790 A27 2.15205 -0.00944 -0.00607 -0.00396 -0.01000 2.14205 A28 2.01348 0.00813 0.00509 0.00461 0.00974 2.02322 A29 2.12771 -0.00165 -0.00083 -0.00166 -0.00244 2.12527 A30 2.02676 0.00054 -0.00014 0.00088 0.00071 2.02747 A31 2.12840 0.00111 0.00093 0.00088 0.00179 2.13018 A32 2.11804 0.00034 0.00010 0.00160 0.00169 2.11973 A33 2.09726 -0.00066 -0.00019 -0.00310 -0.00328 2.09398 A34 2.06784 0.00031 0.00008 0.00150 0.00158 2.06943 A35 1.96986 -0.00244 -0.00232 0.00379 0.00145 1.97131 A36 1.97012 -0.00285 -0.00182 -0.00590 -0.00773 1.96239 A37 1.90228 0.00098 0.00027 0.00352 0.00379 1.90607 A38 1.90928 0.00097 0.00134 -0.00757 -0.00625 1.90302 A39 1.85205 0.00123 0.00133 -0.00120 0.00012 1.85216 A40 1.85275 0.00270 0.00163 0.00811 0.00975 1.86250 A41 2.13796 -0.00061 0.00033 -0.00057 -0.00023 2.13773 A42 2.08767 -0.00002 0.00002 -0.00150 -0.00148 2.08619 A43 2.05754 0.00063 -0.00035 0.00208 0.00172 2.05927 A44 2.04034 0.00040 -0.00063 0.00001 -0.00063 2.03971 A45 1.97134 0.00193 -0.00057 0.00015 -0.00042 1.97092 A46 2.27146 -0.00233 0.00121 -0.00018 0.00102 2.27248 A47 2.12227 -0.00004 0.00064 -0.00301 -0.00237 2.11990 A48 2.16263 -0.00141 0.00127 0.00096 0.00223 2.16486 A49 1.99778 0.00145 -0.00182 0.00183 0.00001 1.99779 A50 2.07739 0.00009 0.00005 0.00234 0.00239 2.07978 A51 2.11426 0.00012 0.00004 0.00024 0.00028 2.11454 A52 2.09151 -0.00020 -0.00009 -0.00258 -0.00267 2.08885 A53 2.12040 -0.00016 -0.00044 -0.00034 -0.00079 2.11961 A54 2.08347 0.00002 0.00037 -0.00096 -0.00059 2.08288 A55 2.07928 0.00014 0.00008 0.00131 0.00139 2.08067 A56 2.07995 -0.00161 0.00165 -0.00265 -0.00161 2.07833 A57 2.08532 0.00197 0.00084 -0.00225 -0.00202 2.08329 A58 2.11791 -0.00037 -0.00344 0.00469 0.00062 2.11853 A59 2.11058 -0.00069 0.00034 -0.00355 -0.00327 2.10731 A60 2.12002 0.00183 -0.00191 0.01666 0.01468 2.13470 A61 2.01029 -0.00094 -0.00006 -0.00552 -0.00565 2.00464 A62 1.74921 0.00120 0.00319 -0.00301 0.00032 1.74953 A63 1.88645 -0.00336 -0.00198 -0.01152 -0.01368 1.87277 A64 1.90043 -0.00363 -0.00182 -0.02200 -0.02396 1.87647 A65 1.88665 0.00431 0.00182 0.02362 0.02528 1.91193 A66 1.88394 0.00357 0.00100 0.02177 0.02261 1.90655 A67 2.12104 -0.00147 -0.00130 -0.00755 -0.00977 2.11127 A68 2.09194 0.00052 -0.00318 0.00788 0.00478 2.09672 A69 2.08691 0.00182 0.00346 -0.00057 0.00298 2.08989 A70 2.09862 -0.00232 -0.00208 -0.00490 -0.00692 2.09169 A71 1.89923 -0.00032 -0.00042 -0.00111 -0.00153 1.89770 A72 1.91587 -0.00030 -0.00087 0.00024 -0.00063 1.91524 A73 1.95733 0.00010 0.00087 -0.00134 -0.00047 1.95686 A74 1.89086 0.00027 0.00008 0.00115 0.00123 1.89209 A75 1.89363 0.00008 0.00029 -0.00015 0.00013 1.89377 A76 1.90564 0.00018 0.00004 0.00129 0.00133 1.90698 A77 1.93321 -0.00075 -0.00187 -0.00162 -0.00349 1.92972 A78 1.94303 0.00094 0.00343 -0.00235 0.00107 1.94410 A79 1.85126 0.00027 -0.00093 0.00869 0.00778 1.85903 A80 1.96395 -0.00045 -0.00186 -0.00130 -0.00318 1.96077 A81 1.87986 0.00016 -0.00047 -0.00072 -0.00119 1.87867 A82 1.88723 -0.00014 0.00171 -0.00203 -0.00033 1.88690 A83 1.91940 -0.00010 -0.00150 0.00222 0.00072 1.92012 A84 1.92374 -0.00015 0.00096 -0.00263 -0.00168 1.92207 A85 1.95475 -0.00027 0.00117 -0.00346 -0.00229 1.95246 A86 1.89192 0.00013 -0.00019 0.00095 0.00076 1.89268 A87 1.87734 0.00022 -0.00057 0.00247 0.00190 1.87924 A88 1.89502 0.00019 0.00008 0.00069 0.00076 1.89578 A89 1.90956 0.00036 0.00116 -0.00146 -0.00030 1.90926 A90 1.95697 0.00013 -0.00076 0.00269 0.00193 1.95890 A91 1.94573 -0.00006 0.00017 -0.00032 -0.00015 1.94558 A92 1.87663 -0.00018 -0.00054 0.00079 0.00025 1.87688 A93 1.88073 -0.00017 -0.00074 0.00017 -0.00057 1.88016 A94 1.89141 -0.00010 0.00068 -0.00191 -0.00123 1.89018 D1 3.10702 0.00172 0.00527 0.01103 0.01631 3.12333 D2 1.05373 0.00141 0.00417 0.01217 0.01635 1.07008 D3 -1.04794 0.00164 0.00508 0.01147 0.01656 -1.03138 D4 -1.04493 -0.00111 -0.00245 0.00272 0.00025 -1.04468 D5 -3.09821 -0.00143 -0.00355 0.00385 0.00029 -3.09793 D6 1.08330 -0.00119 -0.00265 0.00315 0.00050 1.08380 D7 0.97068 -0.00011 0.00177 -0.00294 -0.00117 0.96951 D8 -1.08261 -0.00042 0.00067 -0.00180 -0.00113 -1.08374 D9 3.09890 -0.00019 0.00158 -0.00250 -0.00092 3.09799 D10 -0.79655 -0.00045 -0.02083 0.04669 0.02582 -0.77073 D11 -2.98521 0.00089 -0.01394 0.04519 0.03123 -2.95399 D12 1.33036 0.00128 -0.01662 0.05593 0.03937 1.36973 D13 1.52891 0.00143 0.03190 -0.00342 0.02845 1.55736 D14 -1.63969 0.00143 0.03854 -0.02498 0.01359 -1.62610 D15 -2.55232 0.00027 0.02503 -0.00119 0.02379 -2.52853 D16 0.56227 0.00027 0.03167 -0.02275 0.00893 0.57119 D17 -0.52702 0.00032 0.02733 -0.00106 0.02627 -0.50076 D18 2.58756 0.00033 0.03397 -0.02262 0.01141 2.59896 D19 3.11202 -0.00043 0.00211 -0.02557 -0.02343 3.08859 D20 0.05599 -0.00059 0.00221 -0.03009 -0.02787 0.02812 D21 -0.02413 0.00012 -0.00185 0.01920 0.01735 -0.00678 D22 -3.08017 -0.00004 -0.00175 0.01469 0.01291 -3.06726 D23 3.11524 0.00028 -0.00559 0.03499 0.02941 -3.13853 D24 -0.05309 0.00034 -0.00720 0.03926 0.03208 -0.02101 D25 -0.03196 -0.00029 -0.00149 -0.01117 -0.01262 -0.04458 D26 3.08289 -0.00024 -0.00310 -0.00689 -0.00994 3.07295 D27 -3.03074 -0.00118 -0.00202 -0.02011 -0.02215 -3.05289 D28 0.11075 0.00008 0.00435 -0.01791 -0.01358 0.09718 D29 0.02603 -0.00103 -0.00215 -0.01532 -0.01749 0.00854 D30 -3.11567 0.00023 0.00422 -0.01312 -0.00891 -3.12458 D31 -1.53266 0.00011 0.01436 0.00457 0.01894 -1.51372 D32 1.59914 0.00002 0.01338 0.00498 0.01837 1.61751 D33 1.68779 -0.00002 0.01446 0.00031 0.01476 1.70254 D34 -1.46360 -0.00011 0.01348 0.00071 0.01418 -1.44942 D35 2.97445 -0.00061 0.00236 -0.01275 -0.01044 2.96401 D36 -0.14231 -0.00044 -0.00371 0.00718 0.00352 -0.13879 D37 -0.16725 0.00067 0.00881 -0.01051 -0.00177 -0.16901 D38 2.99917 0.00084 0.00274 0.00942 0.01220 3.01137 D39 -3.01986 0.00038 -0.00638 0.02283 0.01637 -3.00349 D40 0.14006 0.00042 0.00533 -0.00083 0.00456 0.14462 D41 0.09303 0.00039 0.00068 -0.00012 0.00054 0.09357 D42 -3.03023 0.00043 0.01240 -0.02378 -0.01127 -3.04150 D43 -0.00241 0.00019 0.00213 0.00252 0.00461 0.00220 D44 -3.11571 0.00014 0.00385 -0.00200 0.00180 -3.11391 D45 3.12223 -0.00002 -0.00898 0.02431 0.01545 3.13769 D46 0.00894 -0.00007 -0.00726 0.01980 0.01265 0.02158 D47 0.70384 -0.00102 -0.01276 0.00564 -0.00713 0.69671 D48 -1.47236 0.00193 -0.01126 0.01757 0.00629 -1.46608 D49 2.75681 -0.00034 -0.01235 0.00876 -0.00360 2.75322 D50 -2.42043 -0.00093 -0.00160 -0.01668 -0.01826 -2.43869 D51 1.68655 0.00202 -0.00009 -0.00475 -0.00484 1.68171 D52 -0.36746 -0.00025 -0.00119 -0.01356 -0.01473 -0.38218 D53 3.11964 -0.00002 0.00084 -0.00025 0.00059 3.12023 D54 -0.01674 -0.00015 0.00044 -0.00280 -0.00235 -0.01910 D55 -0.01233 0.00007 0.00181 -0.00062 0.00119 -0.01114 D56 3.13448 -0.00006 0.00141 -0.00317 -0.00176 3.13272 D57 -3.13594 0.00004 0.00106 -0.00389 -0.00283 -3.13877 D58 0.01484 -0.00010 0.00035 -0.00491 -0.00456 0.01029 D59 -0.00386 -0.00004 0.00010 -0.00349 -0.00338 -0.00725 D60 -3.13626 -0.00018 -0.00060 -0.00451 -0.00512 -3.14138 D61 0.01861 -0.00007 -0.00277 0.00458 0.00181 0.02042 D62 -3.13165 -0.00013 -0.00240 0.00148 -0.00091 -3.13257 D63 -3.12811 0.00006 -0.00238 0.00708 0.00470 -3.12341 D64 0.00481 -0.00000 -0.00201 0.00398 0.00198 0.00679 D65 -0.00931 0.00004 0.00190 -0.00467 -0.00277 -0.01207 D66 3.09625 0.00000 0.00570 -0.01271 -0.00702 3.08923 D67 -3.14045 0.00008 0.00146 -0.00094 0.00053 -3.13992 D68 -0.03490 0.00004 0.00526 -0.00897 -0.00372 -0.03862 D69 2.75293 -0.00239 0.02827 -0.12641 -0.09805 2.65488 D70 -0.38406 0.00130 0.05612 -0.07630 -0.02027 -0.40433 D71 -0.39878 -0.00243 0.02869 -0.13002 -0.10125 -0.50003 D72 2.74742 0.00125 0.05654 -0.07992 -0.02346 2.72395 D73 -0.00578 -0.00003 -0.00014 0.00085 0.00072 -0.00506 D74 3.12968 -0.00003 0.00088 -0.00006 0.00083 3.13051 D75 -3.11451 0.00006 -0.00364 0.00818 0.00454 -3.10997 D76 0.02095 0.00006 -0.00262 0.00727 0.00465 0.02559 D77 0.01268 0.00003 -0.00092 0.00340 0.00248 0.01516 D78 -3.13808 0.00017 -0.00021 0.00441 0.00420 -3.13389 D79 -3.12286 0.00003 -0.00192 0.00429 0.00236 -3.12050 D80 0.00956 0.00017 -0.00122 0.00530 0.00408 0.01364 D81 0.20522 0.00144 0.01467 0.01740 0.03212 0.23734 D82 3.02358 0.00200 0.00876 0.04460 0.05343 3.07701 D83 -2.94107 -0.00231 -0.01353 -0.03369 -0.04730 -2.98837 D84 -0.12271 -0.00175 -0.01944 -0.00649 -0.02599 -0.14869 D85 -3.12070 -0.00014 0.00077 -0.01296 -0.01220 -3.13290 D86 1.19004 -0.00430 -0.00196 -0.03388 -0.03560 1.15445 D87 -1.14653 0.00312 0.00268 0.00235 0.00479 -1.14173 D88 -0.28493 0.00039 -0.00473 0.01282 0.00809 -0.27684 D89 -2.25738 -0.00376 -0.00745 -0.00809 -0.01530 -2.27268 D90 1.68924 0.00365 -0.00281 0.02813 0.02509 1.71432 D91 1.56572 -0.00008 -0.01991 0.03104 0.01115 1.57687 D92 -1.46151 -0.00010 -0.00438 0.00735 0.00291 -1.45860 D93 -2.74518 -0.00183 -0.02008 0.02492 0.00469 -2.74049 D94 0.51078 -0.00185 -0.00455 0.00123 -0.00355 0.50723 D95 -0.42109 0.00219 -0.01963 0.04925 0.02986 -0.39123 D96 2.83487 0.00217 -0.00410 0.02555 0.02162 2.85649 D97 2.55050 -0.00015 0.00297 -0.00613 -0.00311 2.54739 D98 0.48392 -0.00011 0.00362 -0.00699 -0.00332 0.48060 D99 -1.63763 -0.00020 0.00359 -0.00790 -0.00426 -1.64189 D100 -0.70624 0.00014 -0.01218 0.01803 0.00579 -0.70044 D101 -2.77281 0.00019 -0.01152 0.01716 0.00558 -2.76723 D102 1.38882 0.00010 -0.01155 0.01625 0.00464 1.39346 D103 -1.92276 0.00010 -0.02504 0.04154 0.01651 -1.90625 D104 2.16119 0.00055 -0.02375 0.04624 0.02251 2.18370 D105 0.11228 0.00006 -0.02708 0.04479 0.01772 0.13000 D106 1.33364 -0.00011 -0.00936 0.01689 0.00752 1.34116 D107 -0.86559 0.00034 -0.00807 0.02159 0.01352 -0.85208 D108 -2.91451 -0.00015 -0.01139 0.02015 0.00873 -2.90578 D109 3.05328 -0.00003 -0.01251 0.02379 0.01128 3.06456 D110 0.96836 -0.00003 -0.01192 0.02287 0.01094 0.97930 D111 -1.14343 0.00001 -0.01348 0.02614 0.01267 -1.13076 D112 -1.04241 0.00028 -0.01084 0.01844 0.00760 -1.03480 D113 -3.12733 0.00028 -0.01025 0.01752 0.00727 -3.12007 D114 1.04407 0.00032 -0.01181 0.02079 0.00899 1.05306 D115 1.03597 -0.00005 -0.01014 0.01468 0.00454 1.04051 D116 -1.04895 -0.00005 -0.00956 0.01376 0.00420 -1.04475 D117 3.12245 -0.00001 -0.01111 0.01703 0.00592 3.12837 D118 -3.05396 -0.00041 -0.00789 0.00373 -0.00416 -3.05812 D119 1.14878 -0.00051 -0.00750 0.00202 -0.00548 1.14329 D120 -0.97546 -0.00043 -0.00796 0.00280 -0.00515 -0.98061 D121 1.04708 0.00019 -0.00665 0.00871 0.00207 1.04915 D122 -1.03336 0.00010 -0.00626 0.00699 0.00074 -1.03263 D123 3.12559 0.00017 -0.00671 0.00778 0.00107 3.12666 D124 -1.02699 0.00036 -0.00605 0.01172 0.00566 -1.02133 D125 -3.10744 0.00026 -0.00566 0.01000 0.00433 -3.10311 D126 1.05151 0.00034 -0.00612 0.01079 0.00466 1.05618 Item Value Threshold Converged? Maximum Force 0.009444 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.411526 0.001800 NO RMS Displacement 0.107449 0.001200 NO Predicted change in Energy=-1.425653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.206640 0.064396 1.847697 2 6 0 -6.029329 1.342834 1.924055 3 8 0 -5.950125 -1.101535 1.957192 4 8 0 -1.865914 -0.560321 -2.452202 5 6 0 -2.646095 -0.424993 -1.562764 6 7 0 -2.313755 0.264402 -0.397165 7 6 0 -3.183749 0.511823 0.648311 8 8 0 -2.848032 1.187829 1.573875 9 7 0 -4.442622 -0.060000 0.581313 10 6 0 -4.854183 -0.711839 -0.580550 11 6 0 -4.024550 -0.892966 -1.602195 12 1 0 -4.451861 0.094444 2.613814 13 1 0 -5.374862 2.201304 1.849345 14 1 0 -6.525544 1.390820 2.890010 15 6 0 -1.013324 0.842310 -0.304289 16 6 0 -6.275440 -1.253064 -0.767731 17 1 0 -4.334640 -1.368269 -2.506385 18 1 0 -6.778996 1.391274 1.149229 19 1 0 -6.583809 -1.017705 2.656286 20 9 0 -7.198571 -0.447697 -0.287222 21 9 0 -6.430721 -2.443279 -0.241706 22 9 0 -6.529012 -1.372511 -2.060828 23 6 0 0.060857 0.119291 0.151134 24 6 0 1.349296 0.656290 0.227432 25 6 0 1.501273 1.986128 -0.160199 26 6 0 0.426941 2.734533 -0.613618 27 6 0 -0.812495 2.149114 -0.687293 28 1 0 -0.079542 -0.896448 0.460913 29 6 0 2.370597 -0.332810 0.747895 30 17 0 3.009750 2.866084 -0.068784 31 1 0 0.547419 3.759608 -0.900887 32 9 0 -1.832548 2.856883 -1.126379 33 7 0 3.683113 -0.203871 0.360710 34 8 0 2.007532 -1.251769 1.412615 35 1 0 4.002939 0.626300 -0.080843 36 16 0 4.903779 -1.203382 0.962123 37 7 0 6.188024 -0.590468 0.183719 38 8 0 4.644684 -2.517228 0.490016 39 8 0 5.028224 -0.937136 2.353217 40 6 0 6.965410 0.489399 0.787917 41 6 0 6.490531 -1.033255 -1.197217 42 1 0 8.003265 0.366555 0.511681 43 1 0 6.890380 0.435243 1.860431 44 1 0 6.633552 1.468166 0.454559 45 6 0 7.745173 -1.903665 -1.218759 46 6 0 6.590795 0.154587 -2.154171 47 1 0 5.661264 -1.647400 -1.510846 48 1 0 7.914558 -2.286563 -2.220260 49 1 0 7.627255 -2.743959 -0.546178 50 1 0 8.629162 -1.346126 -0.925218 51 1 0 6.728302 -0.209208 -3.166574 52 1 0 7.431590 0.799380 -1.921497 53 1 0 5.686355 0.754871 -2.138652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2498904 0.0410894 0.0397861 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4198.1243913444 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.18D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998648 0.051990 0.000109 -0.000346 Ang= 5.96 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34587782 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000770560 -0.000048228 0.000085602 2 6 -0.000413183 -0.000055078 -0.000813970 3 8 0.002276879 0.001053089 -0.001745043 4 8 -0.000569873 -0.000057272 -0.002048938 5 6 0.002041186 0.001152520 0.004577589 6 7 -0.001768132 -0.000805536 -0.000737882 7 6 -0.000076198 -0.000261351 0.001446613 8 8 0.000702831 -0.000618373 -0.000910757 9 7 -0.000103248 0.000315987 0.000784470 10 6 -0.000501232 -0.000167634 -0.001088630 11 6 -0.000374836 -0.000500955 -0.001197946 12 1 0.000071105 -0.000563542 -0.000357760 13 1 -0.000228217 -0.000013927 -0.000107365 14 1 -0.000078369 -0.000021443 -0.000042343 15 6 -0.001250322 -0.000734592 -0.001380127 16 6 0.001101079 -0.000732728 0.000046595 17 1 -0.000065292 0.000011020 -0.000021048 18 1 -0.000605126 -0.000440295 0.000598625 19 1 -0.000202495 -0.000627381 0.000799459 20 9 0.001355616 0.000391885 0.001248867 21 9 -0.001519311 0.000315405 0.000277386 22 9 0.000005953 0.000626851 -0.000915055 23 6 -0.000686385 0.001365688 -0.000715078 24 6 -0.000330117 -0.000477742 0.001583114 25 6 0.001181335 -0.000153178 0.000736590 26 6 -0.000329844 0.000398485 -0.000397292 27 6 0.000752488 0.001547067 0.001151974 28 1 0.000065038 -0.000118242 0.000015048 29 6 -0.001429830 -0.000887580 -0.001180505 30 17 -0.001884382 -0.000761448 -0.002725966 31 1 0.000110817 0.000138382 -0.000043559 32 9 0.000208008 0.000002353 0.000458066 33 7 0.000716102 -0.000095604 0.002010402 34 8 0.001073572 0.001422047 -0.000359868 35 1 0.000626083 0.000250631 0.001602978 36 16 0.001664841 -0.001970393 0.001903379 37 7 0.000595992 -0.003593806 -0.001066476 38 8 0.000722873 0.003695246 0.000321077 39 8 -0.002434948 0.003193108 -0.000240875 40 6 0.000077435 -0.000656422 -0.000342939 41 6 -0.000170038 0.000014227 -0.000403889 42 1 0.000044167 -0.000286678 -0.000158316 43 1 0.000291983 -0.000324950 -0.000220200 44 1 -0.000073553 -0.000198927 -0.000205978 45 6 0.000049833 0.000071581 -0.000234103 46 6 -0.000024173 -0.000227559 0.000375573 47 1 0.000444207 -0.000494626 -0.000097455 48 1 0.000138635 0.000062815 -0.000000639 49 1 -0.000172752 0.000053090 -0.000046062 50 1 -0.000081879 -0.000161672 -0.000083522 51 1 0.000050355 0.000005836 0.000047038 52 1 -0.000156119 -0.000139898 -0.000076501 53 1 -0.000068002 0.000109750 -0.000104360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577589 RMS 0.001022006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007764244 RMS 0.001288840 Search for a local minimum. Step number 16 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -8.22D-04 DEPred=-1.43D-03 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.9020D-01 Trust test= 5.76D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00230 0.00230 0.00237 0.00335 Eigenvalues --- 0.00453 0.00510 0.00590 0.00609 0.00788 Eigenvalues --- 0.00865 0.01070 0.01160 0.01196 0.01271 Eigenvalues --- 0.01300 0.01377 0.01454 0.01504 0.01614 Eigenvalues --- 0.01623 0.01624 0.01711 0.01923 0.01986 Eigenvalues --- 0.02005 0.02098 0.02172 0.02303 0.02478 Eigenvalues --- 0.02558 0.02761 0.03601 0.04348 0.04673 Eigenvalues --- 0.05206 0.05253 0.05352 0.05383 0.05506 Eigenvalues --- 0.05585 0.05590 0.05666 0.05761 0.06106 Eigenvalues --- 0.07013 0.07416 0.08692 0.10954 0.11094 Eigenvalues --- 0.11119 0.11508 0.15463 0.15807 0.15913 Eigenvalues --- 0.15933 0.15965 0.15973 0.15987 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16010 0.16017 0.16123 0.16212 0.16758 Eigenvalues --- 0.17613 0.18071 0.18326 0.18633 0.21887 Eigenvalues --- 0.22578 0.22970 0.23393 0.23483 0.24126 Eigenvalues --- 0.24451 0.24500 0.24842 0.24899 0.24919 Eigenvalues --- 0.24949 0.24985 0.24991 0.24996 0.25007 Eigenvalues --- 0.25039 0.25190 0.25675 0.26159 0.27159 Eigenvalues --- 0.27552 0.27855 0.27880 0.28221 0.29121 Eigenvalues --- 0.29685 0.30444 0.31934 0.32744 0.32877 Eigenvalues --- 0.33277 0.33399 0.33647 0.33690 0.33730 Eigenvalues --- 0.33771 0.33782 0.33803 0.33825 0.33863 Eigenvalues --- 0.33866 0.33878 0.33921 0.33995 0.34009 Eigenvalues --- 0.34223 0.34393 0.34820 0.35391 0.36691 Eigenvalues --- 0.37255 0.37520 0.38207 0.38587 0.39021 Eigenvalues --- 0.39463 0.41057 0.41965 0.42520 0.45586 Eigenvalues --- 0.47178 0.48903 0.49618 0.49956 0.51297 Eigenvalues --- 0.53251 0.54739 0.55180 0.56996 0.57547 Eigenvalues --- 0.59261 0.70534 0.71306 0.76430 0.88667 Eigenvalues --- 0.89226 0.92797 1.01073 RFO step: Lambda=-9.10691837D-04 EMin= 1.40858844D-03 Quartic linear search produced a step of -0.28222. Iteration 1 RMS(Cart)= 0.13582656 RMS(Int)= 0.00310370 Iteration 2 RMS(Cart)= 0.00857715 RMS(Int)= 0.00009390 Iteration 3 RMS(Cart)= 0.00002304 RMS(Int)= 0.00009335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87652 -0.00115 -0.00043 -0.00115 -0.00158 2.87494 R2 2.62131 -0.00088 -0.00059 -0.00016 -0.00075 2.62056 R3 2.80478 0.00101 0.00153 -0.00052 0.00102 2.80580 R4 2.03313 -0.00001 -0.00045 0.00046 0.00000 2.03313 R5 2.04482 -0.00013 -0.00007 -0.00041 -0.00048 2.04434 R6 2.05416 -0.00003 -0.00004 0.00000 -0.00004 2.05412 R7 2.03942 0.00089 0.00022 0.00025 0.00048 2.03990 R8 1.79008 0.00009 0.00002 -0.00040 -0.00039 1.78969 R9 2.25036 -0.00007 0.00002 -0.00030 -0.00028 2.25008 R10 2.63502 -0.00077 -0.00001 -0.00103 -0.00102 2.63400 R11 2.75193 0.00016 -0.00017 0.00063 0.00048 2.75241 R12 2.61242 0.00131 -0.00039 0.00151 0.00112 2.61355 R13 2.69491 0.00098 0.00151 -0.00142 0.00009 2.69501 R14 2.25691 0.00067 0.00006 -0.00023 -0.00017 2.25674 R15 2.61591 -0.00018 0.00095 -0.00131 -0.00039 2.61552 R16 2.63493 -0.00046 0.00143 -0.00389 -0.00248 2.63245 R17 2.51046 0.00014 0.00004 0.00031 0.00035 2.51081 R18 2.89562 -0.00053 0.00075 -0.00188 -0.00113 2.89449 R19 2.01735 0.00004 0.00004 0.00011 0.00014 2.01749 R20 2.59384 0.00069 -0.00009 0.00088 0.00078 2.59462 R21 2.60122 0.00349 0.00112 0.00119 0.00231 2.60353 R22 2.48675 0.00142 -0.00004 0.00083 0.00079 2.48754 R23 2.47650 0.00011 -0.00018 -0.00028 -0.00046 2.47604 R24 2.50035 -0.00072 -0.00022 -0.00075 -0.00097 2.49938 R25 2.64174 -0.00156 -0.00109 -0.00180 -0.00289 2.63885 R26 2.02421 0.00003 0.00011 0.00048 0.00059 2.02480 R27 2.63332 -0.00342 -0.00038 -0.00183 -0.00221 2.63111 R28 2.86108 -0.00202 -0.00064 -0.00234 -0.00297 2.85811 R29 2.61840 -0.00119 -0.00082 -0.00086 -0.00168 2.61673 R30 3.30469 -0.00090 0.00005 -0.00164 -0.00158 3.30310 R31 2.59406 0.00056 0.00010 0.00050 0.00060 2.59466 R32 2.02458 0.00009 0.00007 0.00015 0.00023 2.02481 R33 2.48859 0.00045 -0.00023 0.00065 0.00042 2.48901 R34 2.59742 -0.00174 -0.00079 -0.00155 -0.00234 2.59508 R35 2.25040 -0.00079 -0.00001 -0.00097 -0.00098 2.24942 R36 1.87687 0.00140 0.00029 0.00072 0.00102 1.87789 R37 3.19064 -0.00004 -0.00000 -0.00134 -0.00134 3.18930 R38 3.06512 -0.00630 -0.00718 -0.00376 -0.01094 3.05418 R39 2.68328 -0.00257 -0.00096 -0.00152 -0.00248 2.68081 R40 2.68681 -0.00164 -0.00072 -0.00188 -0.00261 2.68421 R41 2.76152 -0.00079 -0.00028 -0.00091 -0.00119 2.76033 R42 2.79945 -0.00040 -0.00145 0.00033 -0.00112 2.79833 R43 2.04278 -0.00022 -0.00017 0.00017 0.00000 2.04278 R44 2.03429 0.00042 0.00019 -0.00019 -0.00000 2.03428 R45 2.05211 -0.00024 -0.00027 -0.00084 -0.00111 2.05100 R46 2.88591 0.00028 0.00070 -0.00133 -0.00063 2.88528 R47 2.88874 0.00007 -0.00045 0.00026 -0.00019 2.88855 R48 2.03812 0.00024 0.00013 0.00053 0.00067 2.03879 R49 2.05129 -0.00012 -0.00006 -0.00003 -0.00009 2.05120 R50 2.04612 0.00003 -0.00007 -0.00028 -0.00035 2.04577 R51 2.05142 -0.00016 -0.00021 0.00011 -0.00010 2.05132 R52 2.04947 -0.00002 -0.00006 -0.00021 -0.00027 2.04920 R53 2.05001 -0.00018 -0.00030 -0.00049 -0.00080 2.04921 R54 2.05154 -0.00016 0.00010 0.00021 0.00031 2.05185 A1 1.99577 -0.00079 -0.00112 0.00037 -0.00074 1.99503 A2 1.97295 -0.00195 -0.00091 0.00025 -0.00066 1.97229 A3 1.89651 0.00092 -0.00068 0.00056 -0.00012 1.89639 A4 1.84711 0.00224 0.00456 -0.00297 0.00158 1.84869 A5 1.92121 -0.00080 -0.00281 0.00077 -0.00202 1.91919 A6 1.82222 0.00047 0.00110 0.00107 0.00216 1.82438 A7 1.91343 -0.00020 -0.00028 -0.00093 -0.00121 1.91222 A8 1.90538 0.00004 0.00007 0.00011 0.00018 1.90556 A9 1.95747 -0.00047 -0.00012 -0.00000 -0.00012 1.95735 A10 1.87804 0.00016 0.00011 0.00009 0.00020 1.87823 A11 1.91236 0.00027 0.00016 -0.00006 0.00009 1.91245 A12 1.89538 0.00022 0.00007 0.00082 0.00089 1.89627 A13 1.92029 0.00059 0.00080 0.00215 0.00295 1.92324 A14 2.12279 -0.00034 0.00021 -0.00032 -0.00039 2.12240 A15 2.16930 0.00054 0.00034 0.00204 0.00211 2.17141 A16 1.99009 -0.00013 -0.00027 -0.00027 -0.00072 1.98938 A17 2.17811 -0.00010 0.00006 0.00033 0.00044 2.17854 A18 2.06250 -0.00081 -0.00096 -0.00125 -0.00223 2.06027 A19 2.03990 0.00092 0.00081 0.00067 0.00146 2.04136 A20 2.10655 0.00093 -0.00208 0.00481 0.00264 2.10919 A21 2.05079 0.00014 0.00063 -0.00184 -0.00129 2.04950 A22 2.12581 -0.00107 0.00146 -0.00317 -0.00181 2.12401 A23 1.97383 -0.00018 -0.00091 0.00142 0.00051 1.97433 A24 2.21206 0.00051 0.00212 -0.00304 -0.00092 2.21114 A25 2.09655 -0.00032 -0.00109 0.00109 -0.00002 2.09653 A26 2.11790 0.00028 -0.00011 0.00089 0.00079 2.11869 A27 2.14205 0.00014 0.00282 -0.00396 -0.00114 2.14091 A28 2.02322 -0.00042 -0.00275 0.00304 0.00029 2.02350 A29 2.12527 0.00013 0.00069 -0.00097 -0.00025 2.12502 A30 2.02747 -0.00012 -0.00020 0.00001 -0.00021 2.02726 A31 2.13018 -0.00002 -0.00050 0.00087 0.00034 2.13052 A32 2.11973 -0.00001 -0.00048 0.00076 0.00028 2.12002 A33 2.09398 0.00041 0.00093 -0.00156 -0.00064 2.09335 A34 2.06943 -0.00040 -0.00045 0.00078 0.00033 2.06975 A35 1.97131 -0.00086 -0.00041 -0.00006 -0.00046 1.97085 A36 1.96239 0.00041 0.00218 -0.00161 0.00057 1.96296 A37 1.90607 -0.00139 -0.00107 -0.00255 -0.00362 1.90245 A38 1.90302 0.00157 0.00177 0.00186 0.00364 1.90666 A39 1.85216 0.00074 -0.00003 0.00117 0.00114 1.85330 A40 1.86250 -0.00045 -0.00275 0.00140 -0.00136 1.86114 A41 2.13773 -0.00167 0.00007 -0.00318 -0.00311 2.13462 A42 2.08619 0.00072 0.00042 0.00061 0.00103 2.08722 A43 2.05927 0.00095 -0.00049 0.00257 0.00208 2.06135 A44 2.03971 0.00226 0.00018 0.00322 0.00340 2.04312 A45 1.97092 0.00550 0.00012 0.00485 0.00497 1.97589 A46 2.27248 -0.00776 -0.00029 -0.00807 -0.00836 2.26413 A47 2.11990 0.00117 0.00067 0.00019 0.00086 2.12076 A48 2.16486 -0.00596 -0.00063 -0.00720 -0.00782 2.15704 A49 1.99779 0.00481 -0.00000 0.00696 0.00696 2.00475 A50 2.07978 -0.00134 -0.00067 -0.00164 -0.00232 2.07746 A51 2.11454 0.00054 -0.00008 0.00092 0.00084 2.11539 A52 2.08885 0.00080 0.00075 0.00071 0.00147 2.09031 A53 2.11961 -0.00002 0.00022 0.00054 0.00076 2.12037 A54 2.08288 0.00028 0.00017 -0.00095 -0.00079 2.08209 A55 2.08067 -0.00026 -0.00039 0.00039 -0.00000 2.08067 A56 2.07833 -0.00711 0.00046 -0.00911 -0.00849 2.06984 A57 2.08329 0.00444 0.00057 0.00562 0.00635 2.08964 A58 2.11853 0.00274 -0.00017 0.00376 0.00374 2.12227 A59 2.10731 -0.00107 0.00092 -0.00060 0.00033 2.10764 A60 2.13470 0.00034 -0.00414 0.00444 0.00030 2.13501 A61 2.00464 0.00078 0.00159 0.00018 0.00179 2.00643 A62 1.74953 0.00062 -0.00009 -0.00003 -0.00015 1.74938 A63 1.87277 0.00122 0.00386 -0.00289 0.00101 1.87377 A64 1.87647 0.00296 0.00676 0.00336 0.01016 1.88663 A65 1.91193 -0.00241 -0.00713 0.00132 -0.00579 1.90614 A66 1.90655 -0.00294 -0.00638 0.00007 -0.00628 1.90027 A67 2.11127 0.00083 0.00276 -0.00158 0.00138 2.11265 A68 2.09672 -0.00185 -0.00135 0.00561 0.00347 2.10019 A69 2.08989 -0.00084 -0.00084 -0.00244 -0.00408 2.08581 A70 2.09169 0.00272 0.00195 0.00388 0.00504 2.09674 A71 1.89770 -0.00003 0.00043 -0.00103 -0.00060 1.89710 A72 1.91524 -0.00029 0.00018 -0.00052 -0.00035 1.91489 A73 1.95686 -0.00006 0.00013 -0.00140 -0.00127 1.95559 A74 1.89209 0.00012 -0.00035 0.00144 0.00109 1.89318 A75 1.89377 0.00023 -0.00004 0.00158 0.00155 1.89531 A76 1.90698 0.00004 -0.00038 0.00006 -0.00031 1.90667 A77 1.92972 -0.00007 0.00098 0.00064 0.00162 1.93135 A78 1.94410 0.00026 -0.00030 -0.00370 -0.00400 1.94010 A79 1.85903 -0.00034 -0.00219 0.00272 0.00051 1.85955 A80 1.96077 0.00001 0.00090 0.00254 0.00344 1.96421 A81 1.87867 0.00017 0.00034 0.00151 0.00185 1.88052 A82 1.88690 -0.00006 0.00009 -0.00361 -0.00352 1.88338 A83 1.92012 -0.00008 -0.00020 0.00302 0.00282 1.92294 A84 1.92207 0.00022 0.00047 -0.00164 -0.00117 1.92090 A85 1.95246 0.00009 0.00065 -0.00301 -0.00237 1.95009 A86 1.89268 -0.00007 -0.00021 0.00042 0.00020 1.89288 A87 1.87924 -0.00004 -0.00054 0.00184 0.00130 1.88054 A88 1.89578 -0.00013 -0.00022 -0.00050 -0.00072 1.89507 A89 1.90926 0.00010 0.00008 -0.00056 -0.00048 1.90878 A90 1.95890 -0.00015 -0.00054 0.00163 0.00109 1.95999 A91 1.94558 0.00004 0.00004 -0.00025 -0.00021 1.94537 A92 1.87688 -0.00001 -0.00007 0.00024 0.00017 1.87705 A93 1.88016 -0.00004 0.00016 0.00053 0.00069 1.88084 A94 1.89018 0.00006 0.00035 -0.00160 -0.00125 1.88893 D1 3.12333 -0.00051 -0.00460 0.00301 -0.00160 3.12173 D2 1.07008 -0.00062 -0.00462 0.00338 -0.00124 1.06884 D3 -1.03138 -0.00062 -0.00467 0.00227 -0.00241 -1.03378 D4 -1.04468 0.00035 -0.00007 -0.00049 -0.00056 -1.04524 D5 -3.09793 0.00024 -0.00008 -0.00013 -0.00020 -3.09813 D6 1.08380 0.00024 -0.00014 -0.00123 -0.00137 1.08243 D7 0.96951 0.00038 0.00033 0.00131 0.00164 0.97115 D8 -1.08374 0.00027 0.00032 0.00168 0.00200 -1.08174 D9 3.09799 0.00027 0.00026 0.00057 0.00083 3.09882 D10 -0.77073 0.00009 -0.00729 0.07526 0.06797 -0.70276 D11 -2.95399 0.00144 -0.00881 0.07692 0.06812 -2.88587 D12 1.36973 0.00011 -0.01111 0.07685 0.06573 1.43546 D13 1.55736 0.00087 -0.00803 0.00514 -0.00288 1.55448 D14 -1.62610 0.00105 -0.00383 -0.00983 -0.01367 -1.63977 D15 -2.52853 0.00022 -0.00671 0.00361 -0.00310 -2.53163 D16 0.57119 0.00040 -0.00252 -0.01137 -0.01389 0.55731 D17 -0.50076 0.00048 -0.00741 0.00368 -0.00373 -0.50449 D18 2.59896 0.00066 -0.00322 -0.01129 -0.01452 2.58444 D19 3.08859 0.00092 0.00661 0.01485 0.02142 3.11001 D20 0.02812 0.00087 0.00787 0.01854 0.02637 0.05448 D21 -0.00678 -0.00060 -0.00490 -0.01858 -0.02348 -0.03027 D22 -3.06726 -0.00066 -0.00364 -0.01489 -0.01853 -3.08579 D23 -3.13853 -0.00094 -0.00830 -0.02245 -0.03079 3.11386 D24 -0.02101 -0.00121 -0.00905 -0.02677 -0.03585 -0.05686 D25 -0.04458 0.00061 0.00356 0.01193 0.01548 -0.02910 D26 3.07295 0.00034 0.00281 0.00761 0.01042 3.08337 D27 -3.05289 -0.00015 0.00625 -0.00944 -0.00320 -3.05609 D28 0.09718 0.00042 0.00383 0.01764 0.02148 0.11865 D29 0.00854 -0.00016 0.00494 -0.01317 -0.00825 0.00029 D30 -3.12458 0.00040 0.00252 0.01391 0.01642 -3.10816 D31 -1.51372 0.00002 -0.00535 -0.01980 -0.02515 -1.53886 D32 1.61751 -0.00004 -0.00518 -0.02246 -0.02764 1.58987 D33 1.70254 0.00001 -0.00417 -0.01639 -0.02056 1.68199 D34 -1.44942 -0.00005 -0.00400 -0.01905 -0.02305 -1.47247 D35 2.96401 0.00004 0.00295 -0.02311 -0.02014 2.94387 D36 -0.13879 -0.00014 -0.00099 -0.00913 -0.01011 -0.14891 D37 -0.16901 0.00060 0.00050 0.00425 0.00474 -0.16428 D38 3.01137 0.00042 -0.00344 0.01823 0.01476 3.02613 D39 -3.00349 -0.00002 -0.00462 0.01957 0.01496 -2.98853 D40 0.14462 0.00065 -0.00129 0.02378 0.02248 0.16711 D41 0.09357 0.00018 -0.00015 0.00364 0.00350 0.09707 D42 -3.04150 0.00084 0.00318 0.00785 0.01102 -3.03048 D43 0.00220 -0.00042 -0.00130 -0.00515 -0.00645 -0.00425 D44 -3.11391 -0.00014 -0.00051 -0.00057 -0.00108 -3.11499 D45 3.13769 -0.00104 -0.00436 -0.00911 -0.01349 3.12419 D46 0.02158 -0.00076 -0.00357 -0.00453 -0.00812 0.01346 D47 0.69671 0.00042 0.00201 -0.00799 -0.00597 0.69073 D48 -1.46608 -0.00134 -0.00177 -0.00917 -0.01093 -1.47701 D49 2.75322 -0.00011 0.00102 -0.00825 -0.00723 2.74599 D50 -2.43869 0.00105 0.00515 -0.00398 0.00116 -2.43753 D51 1.68171 -0.00071 0.00137 -0.00517 -0.00380 1.67791 D52 -0.38218 0.00052 0.00416 -0.00424 -0.00010 -0.38228 D53 3.12023 -0.00007 -0.00017 -0.00454 -0.00470 3.11552 D54 -0.01910 -0.00008 0.00066 -0.00572 -0.00505 -0.02415 D55 -0.01114 -0.00001 -0.00034 -0.00190 -0.00223 -0.01337 D56 3.13272 -0.00002 0.00050 -0.00308 -0.00258 3.13014 D57 -3.13877 0.00009 0.00080 0.00061 0.00141 -3.13736 D58 0.01029 0.00005 0.00129 0.00340 0.00469 0.01498 D59 -0.00725 0.00002 0.00096 -0.00197 -0.00101 -0.00826 D60 -3.14138 -0.00001 0.00144 0.00082 0.00226 -3.13911 D61 0.02042 -0.00000 -0.00051 0.00408 0.00357 0.02399 D62 -3.13257 0.00001 0.00026 0.00488 0.00514 -3.12743 D63 -3.12341 0.00001 -0.00133 0.00524 0.00391 -3.11950 D64 0.00679 0.00002 -0.00056 0.00604 0.00548 0.01227 D65 -0.01207 0.00001 0.00078 -0.00253 -0.00175 -0.01382 D66 3.08923 0.00041 0.00198 -0.00373 -0.00176 3.08747 D67 -3.13992 -0.00012 -0.00015 -0.00361 -0.00376 3.13951 D68 -0.03862 0.00028 0.00105 -0.00482 -0.00376 -0.04238 D69 2.65488 0.00020 0.02767 -0.13439 -0.10671 2.54816 D70 -0.40433 -0.00084 0.00572 -0.13818 -0.13245 -0.53678 D71 -0.50003 0.00032 0.02857 -0.13334 -0.10477 -0.60480 D72 2.72395 -0.00072 0.00662 -0.13713 -0.13051 2.59344 D73 -0.00506 -0.00004 -0.00020 -0.00114 -0.00135 -0.00641 D74 3.13051 -0.00002 -0.00023 -0.00276 -0.00300 3.12751 D75 -3.10997 -0.00017 -0.00128 0.00025 -0.00103 -3.11100 D76 0.02559 -0.00015 -0.00131 -0.00137 -0.00268 0.02291 D77 0.01516 -0.00000 -0.00070 0.00346 0.00276 0.01792 D78 -3.13389 0.00004 -0.00118 0.00067 -0.00052 -3.13440 D79 -3.12050 -0.00002 -0.00067 0.00506 0.00439 -3.11610 D80 0.01364 0.00002 -0.00115 0.00227 0.00112 0.01476 D81 0.23734 -0.00077 -0.00907 -0.01246 -0.02152 0.21582 D82 3.07701 -0.00047 -0.01508 0.00379 -0.01129 3.06572 D83 -2.98837 0.00036 0.01335 -0.00852 0.00483 -2.98354 D84 -0.14869 0.00066 0.00733 0.00773 0.01506 -0.13364 D85 -3.13290 -0.00007 0.00344 -0.00565 -0.00221 -3.13511 D86 1.15445 0.00191 0.01005 -0.00611 0.00389 1.15833 D87 -1.14173 -0.00205 -0.00135 -0.00445 -0.00575 -1.14748 D88 -0.27684 -0.00008 -0.00228 0.00953 0.00725 -0.26959 D89 -2.27268 0.00190 0.00432 0.00908 0.01335 -2.25933 D90 1.71432 -0.00206 -0.00708 0.01074 0.00371 1.71804 D91 1.57687 0.00078 -0.00315 0.07534 0.07212 1.64899 D92 -1.45860 0.00037 -0.00082 -0.00136 -0.00210 -1.46069 D93 -2.74049 0.00159 -0.00132 0.07256 0.07119 -2.66930 D94 0.50723 0.00118 0.00100 -0.00415 -0.00303 0.50420 D95 -0.39123 -0.00179 -0.00843 0.07159 0.06304 -0.32819 D96 2.85649 -0.00220 -0.00610 -0.00511 -0.01118 2.84531 D97 2.54739 -0.00027 0.00088 -0.04117 -0.04042 2.50697 D98 0.48060 -0.00023 0.00094 -0.04200 -0.04118 0.43942 D99 -1.64189 -0.00004 0.00120 -0.04077 -0.03969 -1.68158 D100 -0.70044 -0.00007 -0.00163 0.03522 0.03371 -0.66673 D101 -2.76723 -0.00004 -0.00158 0.03440 0.03295 -2.73428 D102 1.39346 0.00015 -0.00131 0.03563 0.03444 1.42791 D103 -1.90625 0.00014 -0.00466 0.10239 0.09769 -1.80856 D104 2.18370 -0.00002 -0.00635 0.10134 0.09495 2.27865 D105 0.13000 0.00012 -0.00500 0.10605 0.10102 0.23102 D106 1.34116 0.00001 -0.00212 0.02580 0.02371 1.36487 D107 -0.85208 -0.00014 -0.00381 0.02476 0.02098 -0.83110 D108 -2.90578 -0.00001 -0.00246 0.02947 0.02705 -2.87873 D109 3.06456 -0.00015 -0.00318 0.04154 0.03836 3.10292 D110 0.97930 -0.00014 -0.00309 0.04016 0.03707 1.01637 D111 -1.13076 -0.00019 -0.00357 0.04392 0.04035 -1.09042 D112 -1.03480 0.00016 -0.00215 0.03906 0.03692 -0.99789 D113 -3.12007 0.00016 -0.00205 0.03768 0.03563 -3.08444 D114 1.05306 0.00011 -0.00254 0.04145 0.03891 1.09196 D115 1.04051 0.00020 -0.00128 0.03709 0.03581 1.07632 D116 -1.04475 0.00020 -0.00119 0.03570 0.03452 -1.01023 D117 3.12837 0.00016 -0.00167 0.03947 0.03780 -3.11701 D118 -3.05812 0.00015 0.00117 0.02242 0.02358 -3.03454 D119 1.14329 0.00019 0.00155 0.02146 0.02300 1.16630 D120 -0.98061 0.00019 0.00145 0.02255 0.02400 -0.95661 D121 1.04915 0.00003 -0.00058 0.02250 0.02191 1.07106 D122 -1.03263 0.00007 -0.00021 0.02154 0.02133 -1.01129 D123 3.12666 0.00007 -0.00030 0.02263 0.02233 -3.13420 D124 -1.02133 -0.00015 -0.00160 0.02145 0.01986 -1.00147 D125 -3.10311 -0.00011 -0.00122 0.02050 0.01928 -3.08382 D126 1.05618 -0.00011 -0.00132 0.02159 0.02028 1.07645 Item Value Threshold Converged? Maximum Force 0.007764 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.582123 0.001800 NO RMS Displacement 0.139436 0.001200 NO Predicted change in Energy=-6.846105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.201098 0.162806 1.826953 2 6 0 -6.051996 1.423894 1.814990 3 8 0 -5.919203 -1.008554 2.014810 4 8 0 -1.809071 -0.726478 -2.382792 5 6 0 -2.609916 -0.515097 -1.527391 6 7 0 -2.299544 0.260688 -0.411751 7 6 0 -3.186205 0.577539 0.601268 8 8 0 -2.870085 1.319740 1.481810 9 7 0 -4.430054 -0.028834 0.572645 10 6 0 -4.817056 -0.778352 -0.535954 11 6 0 -3.975532 -1.021519 -1.534979 12 1 0 -4.451373 0.260765 2.592360 13 1 0 -5.415683 2.288970 1.684297 14 1 0 -6.552858 1.525877 2.774311 15 6 0 -1.006259 0.858523 -0.349538 16 6 0 -6.227421 -1.354920 -0.692598 17 1 0 -4.267665 -1.574202 -2.400421 18 1 0 -6.799028 1.403406 1.036036 19 1 0 -6.596772 -0.876228 2.663130 20 9 0 -7.167144 -0.529868 -0.281516 21 9 0 -6.367875 -2.506931 -0.084380 22 9 0 -6.463535 -1.572846 -1.975590 23 6 0 0.065129 0.194017 0.194270 24 6 0 1.345183 0.750493 0.236550 25 6 0 1.493845 2.036941 -0.274834 26 6 0 0.423624 2.728380 -0.817021 27 6 0 -0.808905 2.124571 -0.855805 28 1 0 -0.072469 -0.787178 0.602180 29 6 0 2.373187 -0.165952 0.861714 30 17 0 2.999000 2.924801 -0.236606 31 1 0 0.540871 3.723121 -1.197574 32 9 0 -1.827640 2.775819 -1.378180 33 7 0 3.659868 -0.133908 0.382900 34 8 0 2.042015 -0.933501 1.709128 35 1 0 3.958322 0.594211 -0.223959 36 16 0 4.904869 -1.035410 1.079760 37 7 0 6.139849 -0.599356 0.132768 38 8 0 4.609398 -2.405462 0.860354 39 8 0 5.131557 -0.535589 2.389870 40 6 0 7.021226 0.496451 0.527791 41 6 0 6.348182 -1.292100 -1.159326 42 1 0 8.029688 0.258193 0.219932 43 1 0 7.008199 0.604953 1.598726 44 1 0 6.732546 1.436944 0.069418 45 6 0 7.505518 -2.282891 -1.058841 46 6 0 6.531728 -0.290322 -2.299161 47 1 0 5.448988 -1.855483 -1.354341 48 1 0 7.626280 -2.813979 -1.997756 49 1 0 7.307854 -3.006850 -0.278601 50 1 0 8.443844 -1.783810 -0.837931 51 1 0 6.573157 -0.822968 -3.242813 52 1 0 7.450505 0.277712 -2.203763 53 1 0 5.703330 0.409765 -2.350008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2425926 0.0414802 0.0401306 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4199.8882544193 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.18D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998874 0.047441 -0.000577 0.000265 Ang= 5.44 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34655709 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.000323926 -0.000326141 -0.000134109 2 6 -0.000228772 -0.000046215 -0.000521748 3 8 0.001638482 0.000882232 -0.001693462 4 8 0.000145999 0.000461353 0.000879908 5 6 -0.000583793 -0.000841501 -0.002490567 6 7 0.000047150 0.000015818 0.001596772 7 6 -0.001127283 -0.000736322 -0.002351756 8 8 0.000711011 0.000085387 0.000788711 9 7 0.000612387 0.000506481 0.001461989 10 6 -0.000374060 -0.000034945 -0.000550232 11 6 0.000323178 0.000264817 0.001069321 12 1 -0.000196364 -0.000285118 -0.000205414 13 1 -0.000061122 0.000030768 0.000037137 14 1 -0.000031211 0.000004454 -0.000031572 15 6 -0.000627120 -0.000330054 -0.000441050 16 6 0.000106267 0.000270684 -0.000344121 17 1 0.000078741 0.000010354 0.000049190 18 1 -0.000489277 -0.000319798 0.000519479 19 1 -0.000101136 -0.000571496 0.000901757 20 9 0.000888992 0.000163681 0.000564006 21 9 -0.000959759 -0.000365173 0.000300310 22 9 -0.000116958 -0.000208213 -0.000046360 23 6 -0.000407653 0.000946271 -0.000840537 24 6 -0.002469389 -0.000979205 0.002044703 25 6 0.000681700 0.001139824 0.000144882 26 6 -0.000093506 -0.000314883 -0.000045220 27 6 0.000715696 0.001120896 0.000120549 28 1 -0.000009915 -0.000345343 0.000043847 29 6 0.004759462 0.000698217 -0.002591516 30 17 -0.001952910 -0.000744214 -0.002668799 31 1 0.000040560 0.000074182 -0.000066611 32 9 0.000083647 -0.000114321 0.000573354 33 7 -0.000461571 0.000105071 0.001526617 34 8 -0.001078259 -0.000199566 0.000728912 35 1 0.000558618 0.000269970 0.001468202 36 16 0.000340615 0.000050434 0.000774199 37 7 0.000305851 -0.000875224 0.000824171 38 8 -0.000444945 -0.000043314 0.000024942 39 8 0.000008913 0.000758885 -0.000487358 40 6 0.000021763 0.000071562 -0.000499315 41 6 -0.000255082 0.000211191 -0.000142901 42 1 0.000267534 -0.000031991 -0.000211799 43 1 0.000213021 -0.000029651 -0.000003212 44 1 -0.000138480 -0.000112679 0.000070693 45 6 -0.000044499 0.000144948 -0.000248797 46 6 0.000088256 -0.000272202 0.000426528 47 1 0.000329962 -0.000365449 -0.000043135 48 1 0.000025113 -0.000003887 0.000046115 49 1 -0.000095095 0.000094182 -0.000078515 50 1 -0.000109212 -0.000016963 0.000109415 51 1 -0.000055710 0.000066250 -0.000007632 52 1 -0.000014077 0.000075156 -0.000146280 53 1 -0.000141836 -0.000009197 -0.000203693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004759462 RMS 0.000815822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007779123 RMS 0.001047032 Search for a local minimum. Step number 17 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -6.79D-04 DEPred=-6.85D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.4853D-01 1.1751D+00 Trust test= 9.92D-01 RLast= 3.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00229 0.00230 0.00234 0.00278 Eigenvalues --- 0.00448 0.00502 0.00589 0.00607 0.00800 Eigenvalues --- 0.00867 0.01058 0.01132 0.01190 0.01218 Eigenvalues --- 0.01299 0.01377 0.01456 0.01502 0.01614 Eigenvalues --- 0.01618 0.01699 0.01910 0.01973 0.02001 Eigenvalues --- 0.02096 0.02163 0.02275 0.02466 0.02552 Eigenvalues --- 0.02696 0.03111 0.03591 0.04408 0.04669 Eigenvalues --- 0.05210 0.05251 0.05352 0.05400 0.05491 Eigenvalues --- 0.05579 0.05584 0.05712 0.05785 0.06034 Eigenvalues --- 0.07024 0.07422 0.08680 0.11028 0.11081 Eigenvalues --- 0.11149 0.11500 0.15482 0.15837 0.15908 Eigenvalues --- 0.15933 0.15964 0.15974 0.15989 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16026 0.16155 0.16202 0.16901 Eigenvalues --- 0.17728 0.18111 0.18282 0.18613 0.21944 Eigenvalues --- 0.22549 0.22928 0.23406 0.23508 0.24108 Eigenvalues --- 0.24329 0.24587 0.24797 0.24878 0.24921 Eigenvalues --- 0.24961 0.24986 0.24996 0.25002 0.25017 Eigenvalues --- 0.25084 0.25224 0.25755 0.26041 0.27366 Eigenvalues --- 0.27714 0.27879 0.27987 0.28267 0.29097 Eigenvalues --- 0.29556 0.30370 0.32162 0.32804 0.32875 Eigenvalues --- 0.33333 0.33425 0.33643 0.33691 0.33737 Eigenvalues --- 0.33771 0.33784 0.33807 0.33825 0.33862 Eigenvalues --- 0.33874 0.33878 0.33935 0.33995 0.34025 Eigenvalues --- 0.34227 0.34363 0.34779 0.34908 0.36509 Eigenvalues --- 0.37226 0.37465 0.38054 0.38581 0.39022 Eigenvalues --- 0.39428 0.41038 0.41858 0.42527 0.45563 Eigenvalues --- 0.46799 0.48941 0.49594 0.49829 0.50332 Eigenvalues --- 0.52828 0.54759 0.55144 0.56964 0.57540 Eigenvalues --- 0.59024 0.69617 0.71310 0.73466 0.84123 Eigenvalues --- 0.88744 0.89361 0.92907 RFO step: Lambda=-1.17681836D-03 EMin= 1.46269015D-03 Quartic linear search produced a step of 0.10287. Iteration 1 RMS(Cart)= 0.16177986 RMS(Int)= 0.00364873 Iteration 2 RMS(Cart)= 0.01258420 RMS(Int)= 0.00016473 Iteration 3 RMS(Cart)= 0.00003097 RMS(Int)= 0.00016450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87494 -0.00055 -0.00016 -0.00163 -0.00179 2.87314 R2 2.62056 -0.00068 -0.00008 -0.00033 -0.00041 2.62015 R3 2.80580 0.00095 0.00010 0.00221 0.00232 2.80811 R4 2.03313 -0.00006 0.00000 -0.00032 -0.00032 2.03281 R5 2.04434 0.00001 -0.00005 -0.00003 -0.00008 2.04426 R6 2.05412 -0.00001 -0.00000 0.00000 0.00000 2.05413 R7 2.03990 0.00073 0.00005 0.00080 0.00085 2.04075 R8 1.78969 0.00017 -0.00004 0.00002 -0.00002 1.78967 R9 2.25008 0.00038 -0.00003 0.00036 0.00033 2.25041 R10 2.63400 -0.00021 -0.00011 -0.00117 -0.00128 2.63272 R11 2.75241 -0.00005 0.00005 -0.00006 -0.00001 2.75240 R12 2.61355 0.00073 0.00012 0.00260 0.00271 2.61626 R13 2.69501 0.00099 0.00001 0.00100 0.00101 2.69601 R14 2.25674 0.00037 -0.00002 0.00007 0.00005 2.25679 R15 2.61552 0.00020 -0.00004 0.00004 -0.00001 2.61552 R16 2.63245 0.00047 -0.00026 -0.00136 -0.00161 2.63084 R17 2.51081 0.00011 0.00004 0.00026 0.00031 2.51111 R18 2.89449 0.00026 -0.00012 -0.00044 -0.00056 2.89393 R19 2.01749 -0.00005 0.00001 0.00001 0.00003 2.01752 R20 2.59462 0.00064 0.00008 0.00158 0.00166 2.59628 R21 2.60353 0.00243 0.00024 0.00491 0.00515 2.60867 R22 2.48754 0.00086 0.00008 0.00208 0.00216 2.48970 R23 2.47604 0.00031 -0.00005 0.00022 0.00017 2.47621 R24 2.49938 0.00006 -0.00010 -0.00034 -0.00044 2.49894 R25 2.63885 -0.00092 -0.00030 -0.00359 -0.00388 2.63497 R26 2.02480 0.00016 0.00006 0.00116 0.00122 2.02602 R27 2.63111 -0.00342 -0.00023 -0.00428 -0.00450 2.62661 R28 2.85811 -0.00248 -0.00031 -0.00605 -0.00636 2.85175 R29 2.61673 -0.00042 -0.00017 -0.00095 -0.00112 2.61560 R30 3.30310 -0.00090 -0.00016 -0.00418 -0.00434 3.29876 R31 2.59466 0.00063 0.00006 0.00072 0.00078 2.59544 R32 2.02481 0.00001 0.00002 0.00017 0.00019 2.02500 R33 2.48901 0.00056 0.00004 0.00156 0.00160 2.49061 R34 2.59508 -0.00032 -0.00024 -0.00169 -0.00193 2.59315 R35 2.24942 -0.00044 -0.00010 -0.00142 -0.00152 2.24790 R36 1.87789 0.00132 0.00010 0.00155 0.00166 1.87954 R37 3.18930 -0.00038 -0.00014 -0.00235 -0.00249 3.18681 R38 3.05418 -0.00111 -0.00113 -0.00374 -0.00487 3.04932 R39 2.68081 0.00037 -0.00025 0.00021 -0.00004 2.68076 R40 2.68421 0.00039 -0.00027 -0.00027 -0.00054 2.68367 R41 2.76033 0.00017 -0.00012 0.00005 -0.00007 2.76026 R42 2.79833 0.00013 -0.00011 0.00176 0.00165 2.79997 R43 2.04278 -0.00012 0.00000 -0.00025 -0.00025 2.04253 R44 2.03428 0.00015 -0.00000 0.00019 0.00019 2.03447 R45 2.05100 -0.00002 -0.00011 -0.00081 -0.00092 2.05008 R46 2.88528 0.00034 -0.00006 -0.00055 -0.00061 2.88467 R47 2.88855 -0.00001 -0.00002 0.00015 0.00013 2.88868 R48 2.03879 0.00022 0.00007 0.00122 0.00129 2.04008 R49 2.05120 -0.00001 -0.00001 -0.00005 -0.00006 2.05114 R50 2.04577 0.00001 -0.00004 -0.00012 -0.00015 2.04561 R51 2.05132 -0.00007 -0.00001 -0.00007 -0.00008 2.05125 R52 2.04920 0.00005 -0.00003 -0.00002 -0.00005 2.04916 R53 2.04921 0.00009 -0.00008 0.00003 -0.00005 2.04916 R54 2.05185 -0.00022 0.00003 -0.00064 -0.00060 2.05125 A1 1.99503 -0.00061 -0.00008 -0.00027 -0.00035 1.99468 A2 1.97229 -0.00162 -0.00007 -0.00228 -0.00235 1.96995 A3 1.89639 0.00083 -0.00001 0.00027 0.00025 1.89664 A4 1.84869 0.00180 0.00016 0.00444 0.00461 1.85330 A5 1.91919 -0.00061 -0.00021 -0.00357 -0.00378 1.91540 A6 1.82438 0.00027 0.00022 0.00148 0.00171 1.82609 A7 1.91222 0.00003 -0.00012 -0.00138 -0.00151 1.91071 A8 1.90556 0.00003 0.00002 0.00037 0.00039 1.90595 A9 1.95735 -0.00040 -0.00001 0.00005 0.00003 1.95739 A10 1.87823 0.00005 0.00002 0.00006 0.00008 1.87832 A11 1.91245 0.00013 0.00001 -0.00050 -0.00049 1.91197 A12 1.89627 0.00018 0.00009 0.00143 0.00152 1.89779 A13 1.92324 0.00030 0.00030 0.00322 0.00353 1.92677 A14 2.12240 -0.00021 -0.00004 -0.00102 -0.00122 2.12118 A15 2.17141 0.00002 0.00022 0.00053 0.00059 2.17199 A16 1.98938 0.00018 -0.00007 0.00046 0.00024 1.98962 A17 2.17854 -0.00025 0.00004 -0.00001 0.00002 2.17857 A18 2.06027 -0.00025 -0.00023 -0.00215 -0.00239 2.05788 A19 2.04136 0.00050 0.00015 0.00257 0.00272 2.04408 A20 2.10919 0.00005 0.00027 0.00297 0.00312 2.11231 A21 2.04950 0.00025 -0.00013 0.00050 0.00026 2.04976 A22 2.12401 -0.00028 -0.00019 -0.00261 -0.00291 2.12110 A23 1.97433 -0.00022 0.00005 0.00063 0.00068 1.97501 A24 2.21114 0.00055 -0.00009 -0.00084 -0.00095 2.21019 A25 2.09653 -0.00031 -0.00000 0.00013 0.00014 2.09667 A26 2.11869 0.00004 0.00008 0.00061 0.00066 2.11936 A27 2.14091 0.00018 -0.00012 -0.00093 -0.00112 2.13979 A28 2.02350 -0.00022 0.00003 0.00010 0.00006 2.02357 A29 2.12502 0.00012 -0.00003 -0.00028 -0.00029 2.12473 A30 2.02726 -0.00005 -0.00002 0.00002 -0.00002 2.02723 A31 2.13052 -0.00008 0.00003 0.00012 0.00013 2.13066 A32 2.12002 -0.00010 0.00003 -0.00056 -0.00053 2.11949 A33 2.09335 0.00052 -0.00007 0.00043 0.00037 2.09371 A34 2.06975 -0.00042 0.00003 0.00011 0.00013 2.06988 A35 1.97085 -0.00098 -0.00005 0.00021 0.00016 1.97101 A36 1.96296 0.00108 0.00006 0.00174 0.00179 1.96476 A37 1.90245 0.00010 -0.00037 -0.00258 -0.00295 1.89950 A38 1.90666 0.00050 0.00037 0.00263 0.00300 1.90966 A39 1.85330 0.00007 0.00012 -0.00090 -0.00078 1.85252 A40 1.86114 -0.00083 -0.00014 -0.00142 -0.00156 1.85959 A41 2.13462 -0.00162 -0.00032 -0.00609 -0.00641 2.12821 A42 2.08722 0.00050 0.00011 0.00059 0.00069 2.08791 A43 2.06135 0.00112 0.00021 0.00551 0.00572 2.06707 A44 2.04312 0.00242 0.00035 0.00793 0.00829 2.05140 A45 1.97589 0.00536 0.00051 0.00910 0.00960 1.98549 A46 2.26413 -0.00778 -0.00086 -0.01706 -0.01792 2.24621 A47 2.12076 0.00046 0.00009 -0.00076 -0.00068 2.12008 A48 2.15704 -0.00556 -0.00080 -0.01426 -0.01508 2.14196 A49 2.00475 0.00512 0.00072 0.01532 0.01602 2.02077 A50 2.07746 -0.00105 -0.00024 -0.00301 -0.00325 2.07421 A51 2.11539 0.00043 0.00009 0.00120 0.00129 2.11668 A52 2.09031 0.00062 0.00015 0.00180 0.00196 2.09227 A53 2.12037 0.00021 0.00008 0.00176 0.00183 2.12220 A54 2.08209 0.00003 -0.00008 -0.00078 -0.00085 2.08124 A55 2.08067 -0.00024 -0.00000 -0.00097 -0.00097 2.07970 A56 2.06984 -0.00694 -0.00087 -0.01896 -0.02029 2.04955 A57 2.08964 0.00335 0.00065 0.00626 0.00645 2.09610 A58 2.12227 0.00354 0.00038 0.00981 0.00973 2.13200 A59 2.10764 -0.00127 0.00003 -0.00386 -0.00397 2.10367 A60 2.13501 0.00100 0.00003 0.00772 0.00762 2.14263 A61 2.00643 0.00032 0.00018 0.00289 0.00296 2.00938 A62 1.74938 -0.00056 -0.00002 0.00031 0.00029 1.74967 A63 1.87377 0.00011 0.00010 -0.00208 -0.00197 1.87180 A64 1.88663 0.00080 0.00105 0.00519 0.00623 1.89286 A65 1.90614 -0.00007 -0.00060 0.00066 0.00006 1.90620 A66 1.90027 -0.00049 -0.00065 -0.00233 -0.00298 1.89729 A67 2.11265 0.00010 0.00014 -0.00134 -0.00121 2.11144 A68 2.10019 -0.00071 0.00036 0.00128 0.00022 2.10041 A69 2.08581 -0.00042 -0.00042 -0.00616 -0.00797 2.07784 A70 2.09674 0.00114 0.00052 0.00733 0.00641 2.10315 A71 1.89710 0.00035 -0.00006 0.00183 0.00177 1.89887 A72 1.91489 0.00006 -0.00004 -0.00041 -0.00045 1.91445 A73 1.95559 -0.00033 -0.00013 -0.00325 -0.00338 1.95221 A74 1.89318 -0.00016 0.00011 0.00038 0.00049 1.89367 A75 1.89531 0.00005 0.00016 0.00184 0.00200 1.89731 A76 1.90667 0.00003 -0.00003 -0.00026 -0.00030 1.90637 A77 1.93135 0.00026 0.00017 0.00235 0.00252 1.93387 A78 1.94010 0.00011 -0.00041 -0.00182 -0.00224 1.93786 A79 1.85955 -0.00032 0.00005 -0.00196 -0.00192 1.85762 A80 1.96421 -0.00028 0.00035 0.00180 0.00216 1.96637 A81 1.88052 0.00017 0.00019 0.00324 0.00344 1.88395 A82 1.88338 0.00006 -0.00036 -0.00385 -0.00422 1.87916 A83 1.92294 -0.00013 0.00029 0.00134 0.00163 1.92457 A84 1.92090 0.00026 -0.00012 0.00047 0.00035 1.92124 A85 1.95009 -0.00001 -0.00024 -0.00315 -0.00339 1.94670 A86 1.89288 -0.00005 0.00002 0.00032 0.00034 1.89322 A87 1.88054 -0.00002 0.00013 0.00095 0.00108 1.88163 A88 1.89507 -0.00006 -0.00007 0.00016 0.00008 1.89515 A89 1.90878 0.00006 -0.00005 -0.00031 -0.00036 1.90842 A90 1.95999 -0.00017 0.00011 0.00036 0.00047 1.96046 A91 1.94537 -0.00011 -0.00002 -0.00092 -0.00094 1.94443 A92 1.87705 0.00002 0.00002 0.00033 0.00034 1.87739 A93 1.88084 0.00005 0.00007 0.00129 0.00136 1.88221 A94 1.88893 0.00016 -0.00013 -0.00066 -0.00079 1.88813 D1 3.12173 -0.00036 -0.00016 -0.00203 -0.00220 3.11953 D2 1.06884 -0.00046 -0.00013 -0.00153 -0.00165 1.06719 D3 -1.03378 -0.00045 -0.00025 -0.00360 -0.00385 -1.03763 D4 -1.04524 0.00032 -0.00006 0.00193 0.00187 -1.04337 D5 -3.09813 0.00022 -0.00002 0.00243 0.00241 -3.09572 D6 1.08243 0.00023 -0.00014 0.00036 0.00022 1.08264 D7 0.97115 0.00023 0.00017 0.00260 0.00277 0.97392 D8 -1.08174 0.00014 0.00021 0.00311 0.00331 -1.07842 D9 3.09882 0.00015 0.00009 0.00103 0.00112 3.09994 D10 -0.70276 0.00015 0.00699 0.10809 0.11508 -0.58768 D11 -2.88587 0.00128 0.00701 0.10785 0.11485 -2.77101 D12 1.43546 0.00033 0.00676 0.10550 0.11227 1.54773 D13 1.55448 0.00060 -0.00030 0.00396 0.00367 1.55815 D14 -1.63977 0.00093 -0.00141 0.00234 0.00093 -1.63884 D15 -2.53163 0.00008 -0.00032 0.00536 0.00504 -2.52659 D16 0.55731 0.00041 -0.00143 0.00374 0.00231 0.55961 D17 -0.50449 0.00028 -0.00038 0.00391 0.00353 -0.50096 D18 2.58444 0.00061 -0.00149 0.00229 0.00079 2.58524 D19 3.11001 -0.00033 0.00220 -0.00535 -0.00314 3.10687 D20 0.05448 -0.00040 0.00271 -0.01122 -0.00848 0.04600 D21 -0.03027 0.00065 -0.00242 0.02668 0.02427 -0.00600 D22 -3.08579 0.00057 -0.00191 0.02081 0.01892 -3.06687 D23 3.11386 0.00058 -0.00317 0.01816 0.01500 3.12886 D24 -0.05686 0.00043 -0.00369 0.01241 0.00873 -0.04813 D25 -0.02910 -0.00043 0.00159 -0.01490 -0.01332 -0.04242 D26 3.08337 -0.00058 0.00107 -0.02065 -0.01959 3.06377 D27 -3.05609 0.00038 -0.00033 0.00370 0.00341 -3.05268 D28 0.11865 -0.00053 0.00221 -0.02528 -0.02307 0.09558 D29 0.00029 0.00042 -0.00085 0.00930 0.00849 0.00878 D30 -3.10816 -0.00049 0.00169 -0.01967 -0.01799 -3.12615 D31 -1.53886 0.00008 -0.00259 -0.00059 -0.00318 -1.54204 D32 1.58987 0.00009 -0.00284 -0.00250 -0.00535 1.58452 D33 1.68199 0.00005 -0.00211 -0.00589 -0.00800 1.67399 D34 -1.47247 0.00006 -0.00237 -0.00780 -0.01017 -1.48264 D35 2.94387 0.00054 -0.00207 0.00915 0.00707 2.95094 D36 -0.14891 0.00020 -0.00104 0.01069 0.00964 -0.13926 D37 -0.16428 -0.00038 0.00049 -0.02020 -0.01967 -0.18395 D38 3.02613 -0.00072 0.00152 -0.01866 -0.01710 3.00904 D39 -2.98853 -0.00040 0.00154 0.00135 0.00290 -2.98563 D40 0.16711 0.00025 0.00231 0.02098 0.02330 0.19040 D41 0.09707 -0.00004 0.00036 -0.00036 0.00001 0.09708 D42 -3.03048 0.00061 0.00113 0.01927 0.02040 -3.01008 D43 -0.00425 0.00015 -0.00066 0.00283 0.00217 -0.00209 D44 -3.11499 0.00030 -0.00011 0.00892 0.00881 -3.10618 D45 3.12419 -0.00046 -0.00139 -0.01555 -0.01695 3.10724 D46 0.01346 -0.00030 -0.00084 -0.00946 -0.01030 0.00315 D47 0.69073 -0.00007 -0.00061 -0.00785 -0.00846 0.68228 D48 -1.47701 -0.00082 -0.00112 -0.01292 -0.01404 -1.49105 D49 2.74599 -0.00051 -0.00074 -0.01054 -0.01127 2.73471 D50 -2.43753 0.00054 0.00012 0.01078 0.01089 -2.42664 D51 1.67791 -0.00021 -0.00039 0.00571 0.00531 1.68322 D52 -0.38228 0.00010 -0.00001 0.00809 0.00808 -0.37420 D53 3.11552 0.00000 -0.00048 -0.00406 -0.00454 3.11099 D54 -0.02415 -0.00007 -0.00052 -0.00674 -0.00727 -0.03141 D55 -0.01337 -0.00001 -0.00023 -0.00217 -0.00240 -0.01577 D56 3.13014 -0.00008 -0.00027 -0.00485 -0.00512 3.12502 D57 -3.13736 0.00007 0.00015 0.00134 0.00149 -3.13586 D58 0.01498 -0.00007 0.00048 0.00067 0.00114 0.01612 D59 -0.00826 0.00008 -0.00010 -0.00053 -0.00062 -0.00888 D60 -3.13911 -0.00007 0.00023 -0.00120 -0.00097 -3.14009 D61 0.02399 -0.00005 0.00037 0.00240 0.00276 0.02675 D62 -3.12743 -0.00018 0.00053 -0.00075 -0.00028 -3.12770 D63 -3.11950 0.00002 0.00040 0.00503 0.00545 -3.11405 D64 0.01227 -0.00011 0.00056 0.00188 0.00241 0.01469 D65 -0.01382 0.00008 -0.00018 0.00010 -0.00008 -0.01390 D66 3.08747 0.00045 -0.00018 0.00986 0.00961 3.09709 D67 3.13951 0.00013 -0.00039 0.00365 0.00327 -3.14041 D68 -0.04238 0.00050 -0.00039 0.01342 0.01296 -0.02942 D69 2.54816 -0.00019 -0.01098 -0.11987 -0.13080 2.41736 D70 -0.53678 0.00077 -0.01363 -0.06324 -0.07692 -0.61370 D71 -0.60480 -0.00025 -0.01078 -0.12331 -0.13404 -0.73884 D72 2.59344 0.00071 -0.01343 -0.06669 -0.08016 2.51329 D73 -0.00641 -0.00007 -0.00014 -0.00279 -0.00293 -0.00933 D74 3.12751 -0.00001 -0.00031 -0.00285 -0.00313 3.12437 D75 -3.11100 -0.00018 -0.00011 -0.01114 -0.01133 -3.12233 D76 0.02291 -0.00012 -0.00028 -0.01120 -0.01154 0.01137 D77 0.01792 -0.00004 0.00028 0.00297 0.00324 0.02117 D78 -3.13440 0.00011 -0.00005 0.00365 0.00360 -3.13081 D79 -3.11610 -0.00009 0.00045 0.00303 0.00345 -3.11265 D80 0.01476 0.00006 0.00011 0.00370 0.00380 0.01856 D81 0.21582 0.00031 -0.00221 0.01297 0.01081 0.22662 D82 3.06572 0.00058 -0.00116 0.04159 0.04043 3.10614 D83 -2.98354 -0.00068 0.00050 -0.04491 -0.04440 -3.02794 D84 -0.13364 -0.00041 0.00155 -0.01628 -0.01478 -0.14842 D85 -3.13511 -0.00002 -0.00023 -0.02507 -0.02533 3.12274 D86 1.15833 0.00025 0.00040 -0.02523 -0.02486 1.13347 D87 -1.14748 -0.00053 -0.00059 -0.02574 -0.02636 -1.17385 D88 -0.26959 -0.00003 0.00075 0.00091 0.00168 -0.26791 D89 -2.25933 0.00025 0.00137 0.00075 0.00215 -2.25718 D90 1.71804 -0.00054 0.00038 0.00024 0.00065 1.71869 D91 1.64899 0.00016 0.00742 0.06099 0.06820 1.71719 D92 -1.46069 0.00004 -0.00022 -0.02755 -0.02756 -1.48826 D93 -2.66930 0.00001 0.00732 0.05905 0.06616 -2.60314 D94 0.50420 -0.00011 -0.00031 -0.02950 -0.02961 0.47459 D95 -0.32819 -0.00031 0.00649 0.05589 0.06217 -0.26602 D96 2.84531 -0.00043 -0.00115 -0.03266 -0.03360 2.81172 D97 2.50697 -0.00021 -0.00416 -0.07372 -0.07809 2.42888 D98 0.43942 -0.00026 -0.00424 -0.07503 -0.07947 0.35995 D99 -1.68158 -0.00011 -0.00408 -0.07224 -0.07654 -1.75812 D100 -0.66673 -0.00011 0.00347 0.01513 0.01881 -0.64792 D101 -2.73428 -0.00016 0.00339 0.01383 0.01743 -2.71685 D102 1.42791 -0.00002 0.00354 0.01661 0.02036 1.44827 D103 -1.80856 -0.00017 0.01005 0.05002 0.06004 -1.74852 D104 2.27865 -0.00008 0.00977 0.04725 0.05699 2.33564 D105 0.23102 -0.00002 0.01039 0.05399 0.06435 0.29537 D106 1.36487 -0.00025 0.00244 -0.03824 -0.03577 1.32910 D107 -0.83110 -0.00017 0.00216 -0.04101 -0.03882 -0.86991 D108 -2.87873 -0.00010 0.00278 -0.03427 -0.03146 -2.91019 D109 3.10292 -0.00007 0.00395 0.02094 0.02488 3.12780 D110 1.01637 -0.00010 0.00381 0.01941 0.02322 1.03959 D111 -1.09042 -0.00019 0.00415 0.02097 0.02512 -1.06529 D112 -0.99789 0.00006 0.00380 0.02171 0.02551 -0.97237 D113 -3.08444 0.00004 0.00367 0.02019 0.02385 -3.06059 D114 1.09196 -0.00006 0.00400 0.02175 0.02575 1.11772 D115 1.07632 0.00007 0.00368 0.02014 0.02382 1.10015 D116 -1.01023 0.00005 0.00355 0.01861 0.02216 -0.98807 D117 -3.11701 -0.00004 0.00389 0.02018 0.02407 -3.09295 D118 -3.03454 0.00013 0.00243 0.01344 0.01587 -3.01867 D119 1.16630 0.00017 0.00237 0.01301 0.01538 1.18167 D120 -0.95661 0.00017 0.00247 0.01428 0.01674 -0.93987 D121 1.07106 -0.00008 0.00225 0.01037 0.01262 1.08368 D122 -1.01129 -0.00005 0.00219 0.00994 0.01213 -0.99916 D123 -3.13420 -0.00005 0.00230 0.01120 0.01350 -3.12070 D124 -1.00147 -0.00016 0.00204 0.00779 0.00984 -0.99163 D125 -3.08382 -0.00013 0.00198 0.00736 0.00934 -3.07448 D126 1.07645 -0.00012 0.00209 0.00862 0.01071 1.08717 Item Value Threshold Converged? Maximum Force 0.007779 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.611656 0.001800 NO RMS Displacement 0.166024 0.001200 NO Predicted change in Energy=-6.771530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.223595 0.382117 1.761987 2 6 0 -6.089059 1.612451 1.540912 3 8 0 -5.931938 -0.759058 2.106110 4 8 0 -1.705262 -1.053239 -2.187825 5 6 0 -2.528621 -0.741361 -1.385970 6 7 0 -2.262093 0.203813 -0.397768 7 6 0 -3.178128 0.644979 0.541910 8 8 0 -2.904661 1.523916 1.302763 9 7 0 -4.414396 0.023211 0.568443 10 6 0 -4.761258 -0.885255 -0.427820 11 6 0 -3.889177 -1.260495 -1.357574 12 1 0 -4.498551 0.603735 2.525118 13 1 0 -5.458972 2.458001 1.299499 14 1 0 -6.617413 1.847966 2.461203 15 6 0 -0.983309 0.836285 -0.406193 16 6 0 -6.168083 -1.477625 -0.550836 17 1 0 -4.153205 -1.931799 -2.144632 18 1 0 -6.813046 1.464815 0.753341 19 1 0 -6.688385 -0.532824 2.629094 20 9 0 -7.118211 -0.600806 -0.297389 21 9 0 -6.337004 -2.533916 0.205963 22 9 0 -6.356806 -1.873975 -1.798225 23 6 0 0.089963 0.291487 0.256272 24 6 0 1.352870 0.881712 0.225338 25 6 0 1.488744 2.072135 -0.479197 26 6 0 0.417469 2.646174 -1.141485 27 6 0 -0.800556 2.012571 -1.105189 28 1 0 -0.036987 -0.613497 0.816932 29 6 0 2.399570 0.119105 1.000047 30 17 0 2.990356 2.959276 -0.552420 31 1 0 0.521983 3.572090 -1.670686 32 9 0 -1.821862 2.547357 -1.743928 33 7 0 3.643966 0.000981 0.433868 34 8 0 2.104146 -0.447579 2.003339 35 1 0 3.897523 0.558520 -0.349783 36 16 0 4.926339 -0.778590 1.203086 37 7 0 6.071601 -0.627401 0.076448 38 8 0 4.572509 -2.146607 1.328594 39 8 0 5.301190 -0.013360 2.339175 40 6 0 7.068713 0.435357 0.175761 41 6 0 6.146118 -1.629152 -1.012738 42 1 0 8.032548 0.036148 -0.106923 43 1 0 7.128027 0.783203 1.192885 44 1 0 6.834018 1.271342 -0.474594 45 6 0 7.240236 -2.655727 -0.731219 46 6 0 6.311242 -0.950093 -2.372260 47 1 0 5.198367 -2.146068 -1.017635 48 1 0 7.277994 -3.392871 -1.527034 49 1 0 7.038655 -3.167519 0.201101 50 1 0 8.217687 -2.188341 -0.664967 51 1 0 6.237872 -1.694820 -3.157022 52 1 0 7.273630 -0.460940 -2.474211 53 1 0 5.535489 -0.210144 -2.542368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2358857 0.0420268 0.0405551 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4203.4080328434 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997119 0.075841 -0.000893 0.000581 Ang= 8.70 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34712798 A.U. after 14 cycles NFock= 14 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 -0.000162933 -0.000571269 -0.000216981 2 6 0.000310444 0.000017597 -0.000083420 3 8 0.000831940 0.000413585 -0.001082047 4 8 -0.000642394 -0.000014930 -0.000405096 5 6 0.000673063 -0.000338954 0.000979882 6 7 0.000813327 -0.000317616 -0.000862933 7 6 0.000411294 -0.000129688 0.002007953 8 8 -0.000628597 0.000701550 -0.000830176 9 7 -0.000140967 0.000382275 -0.000345950 10 6 0.000360766 0.000199114 0.000699470 11 6 -0.000374712 -0.000063994 -0.000363145 12 1 -0.000400916 0.000076303 -0.000033489 13 1 -0.000003017 -0.000081749 0.000091246 14 1 -0.000018691 0.000014853 -0.000031653 15 6 0.000146794 0.000584786 0.000361503 16 6 -0.001077596 0.001052437 -0.000146234 17 1 0.000067132 0.000062255 -0.000106971 18 1 -0.000093695 -0.000022230 0.000153359 19 1 -0.000296923 -0.000298946 0.001115909 20 9 0.000208008 0.000062597 -0.001015570 21 9 0.000142604 -0.000664789 0.000348741 22 9 -0.000208017 -0.000833552 0.000445420 23 6 0.000592701 -0.000185310 -0.000075212 24 6 -0.000515103 -0.000327061 0.001056902 25 6 -0.000112194 0.001220266 0.000010114 26 6 0.000069987 -0.000406363 0.000198358 27 6 0.000215653 -0.000262017 -0.000783186 28 1 -0.000033615 -0.000039351 0.000209023 29 6 -0.001963509 -0.002839254 -0.000284490 30 17 -0.000537507 -0.000432227 -0.001328537 31 1 -0.000138407 0.000029775 0.000077155 32 9 -0.000060051 -0.000050102 -0.000024966 33 7 0.000321798 0.002277208 0.000117636 34 8 0.001593217 0.001000582 -0.000786186 35 1 0.000628361 0.000364856 0.000405259 36 16 -0.000421938 -0.000137684 -0.000421584 37 7 -0.000797778 -0.000550631 0.001778785 38 8 -0.000260974 -0.001328776 -0.000389679 39 8 0.001533462 -0.000683314 -0.000533012 40 6 -0.000293977 0.000584985 -0.000082555 41 6 0.000162559 0.000125398 0.000805473 42 1 0.000326162 0.000372471 -0.000095174 43 1 -0.000003399 0.000248575 0.000261131 44 1 -0.000283841 -0.000135830 0.000233605 45 6 0.000033712 0.000225278 -0.000272154 46 6 0.000378889 0.000172544 -0.000062038 47 1 0.000309141 0.000219658 -0.000356016 48 1 0.000052405 -0.000043856 0.000052409 49 1 -0.000101359 0.000154760 -0.000086682 50 1 -0.000569001 -0.000007712 0.000123035 51 1 -0.000083609 0.000134984 -0.000009838 52 1 0.000099036 0.000280656 -0.000269311 53 1 -0.000057731 -0.000212142 -0.000148082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839254 RMS 0.000621664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004433242 RMS 0.000689911 Search for a local minimum. Step number 18 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -5.71D-04 DEPred=-6.77D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 1.4270D+00 1.1926D+00 Trust test= 8.43D-01 RLast= 3.98D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00230 0.00230 0.00243 0.00254 Eigenvalues --- 0.00439 0.00493 0.00585 0.00614 0.00797 Eigenvalues --- 0.00868 0.00958 0.01092 0.01179 0.01202 Eigenvalues --- 0.01300 0.01371 0.01438 0.01505 0.01616 Eigenvalues --- 0.01649 0.01700 0.01908 0.01996 0.02009 Eigenvalues --- 0.02094 0.02153 0.02285 0.02463 0.02552 Eigenvalues --- 0.02666 0.03570 0.04266 0.04649 0.04957 Eigenvalues --- 0.05251 0.05286 0.05355 0.05432 0.05514 Eigenvalues --- 0.05584 0.05586 0.05726 0.05834 0.06093 Eigenvalues --- 0.07047 0.07420 0.08662 0.11051 0.11152 Eigenvalues --- 0.11180 0.11543 0.15518 0.15797 0.15898 Eigenvalues --- 0.15936 0.15964 0.15966 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16004 Eigenvalues --- 0.16011 0.16032 0.16104 0.16210 0.16959 Eigenvalues --- 0.17734 0.18019 0.18373 0.18616 0.21561 Eigenvalues --- 0.22530 0.22892 0.23421 0.23501 0.24104 Eigenvalues --- 0.24473 0.24581 0.24846 0.24869 0.24921 Eigenvalues --- 0.24972 0.24985 0.24990 0.25008 0.25019 Eigenvalues --- 0.25068 0.25216 0.25903 0.26132 0.27490 Eigenvalues --- 0.27609 0.27854 0.27879 0.28173 0.29073 Eigenvalues --- 0.29524 0.30474 0.32139 0.32550 0.32900 Eigenvalues --- 0.33305 0.33567 0.33641 0.33691 0.33736 Eigenvalues --- 0.33770 0.33786 0.33799 0.33824 0.33835 Eigenvalues --- 0.33868 0.33877 0.33925 0.33995 0.34010 Eigenvalues --- 0.34214 0.34428 0.34812 0.35107 0.36890 Eigenvalues --- 0.37190 0.37448 0.38562 0.38936 0.39032 Eigenvalues --- 0.39916 0.41008 0.42263 0.42676 0.45312 Eigenvalues --- 0.45735 0.48012 0.48959 0.49679 0.50197 Eigenvalues --- 0.52384 0.54705 0.55023 0.56822 0.57457 Eigenvalues --- 0.58124 0.61160 0.71327 0.73035 0.79438 Eigenvalues --- 0.88741 0.89382 0.92868 RFO step: Lambda=-1.03952913D-03 EMin= 1.76221512D-03 Quartic linear search produced a step of -0.03160. Iteration 1 RMS(Cart)= 0.06033318 RMS(Int)= 0.00126060 Iteration 2 RMS(Cart)= 0.00177541 RMS(Int)= 0.00003499 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00003494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87314 0.00024 0.00006 -0.00074 -0.00068 2.87246 R2 2.62015 -0.00036 0.00001 -0.00030 -0.00029 2.61986 R3 2.80811 0.00042 -0.00007 0.00275 0.00267 2.81079 R4 2.03281 -0.00009 0.00001 -0.00074 -0.00073 2.03208 R5 2.04426 -0.00005 0.00000 -0.00003 -0.00003 2.04423 R6 2.05413 -0.00001 -0.00000 -0.00002 -0.00002 2.05410 R7 2.04075 0.00017 -0.00003 0.00148 0.00145 2.04220 R8 1.78967 -0.00003 0.00000 0.00018 0.00018 1.78985 R9 2.25041 0.00035 -0.00001 0.00108 0.00106 2.25147 R10 2.63272 0.00061 0.00004 0.00069 0.00073 2.63345 R11 2.75240 0.00005 0.00000 0.00000 -0.00001 2.75239 R12 2.61626 -0.00086 -0.00009 0.00062 0.00055 2.61681 R13 2.69601 0.00044 -0.00003 0.00227 0.00224 2.69825 R14 2.25679 -0.00005 -0.00000 0.00036 0.00036 2.25715 R15 2.61552 0.00023 0.00000 0.00089 0.00091 2.61643 R16 2.63084 0.00044 0.00005 -0.00140 -0.00135 2.62949 R17 2.51111 -0.00013 -0.00001 0.00005 0.00002 2.51114 R18 2.89393 0.00043 0.00002 0.00073 0.00075 2.89468 R19 2.01752 -0.00012 -0.00000 -0.00036 -0.00036 2.01716 R20 2.59628 0.00023 -0.00005 0.00168 0.00162 2.59790 R21 2.60867 -0.00024 -0.00016 0.00224 0.00207 2.61074 R22 2.48970 -0.00023 -0.00007 0.00187 0.00180 2.49150 R23 2.47621 0.00005 -0.00001 0.00066 0.00066 2.47687 R24 2.49894 0.00047 0.00001 0.00130 0.00132 2.50025 R25 2.63497 0.00006 0.00012 -0.00295 -0.00282 2.63215 R26 2.02602 -0.00011 -0.00004 0.00106 0.00103 2.02705 R27 2.62661 -0.00129 0.00014 -0.00401 -0.00386 2.62275 R28 2.85175 -0.00011 0.00020 -0.00396 -0.00376 2.84799 R29 2.61560 0.00009 0.00004 -0.00013 -0.00010 2.61550 R30 3.29876 -0.00041 0.00014 -0.00512 -0.00499 3.29377 R31 2.59544 0.00015 -0.00002 0.00052 0.00049 2.59593 R32 2.02500 0.00000 -0.00001 0.00013 0.00012 2.02512 R33 2.49061 -0.00002 -0.00005 0.00160 0.00155 2.49216 R34 2.59315 0.00135 0.00006 0.00114 0.00120 2.59435 R35 2.24790 0.00010 0.00005 -0.00098 -0.00093 2.24697 R36 1.87954 0.00057 -0.00005 0.00150 0.00145 1.88099 R37 3.18681 -0.00069 0.00008 -0.00418 -0.00410 3.18271 R38 3.04932 0.00232 0.00015 0.00585 0.00600 3.05532 R39 2.68076 0.00111 0.00000 0.00261 0.00261 2.68337 R40 2.68367 0.00135 0.00002 0.00235 0.00237 2.68604 R41 2.76026 0.00077 0.00000 0.00231 0.00231 2.76258 R42 2.79997 -0.00030 -0.00005 0.00148 0.00142 2.80140 R43 2.04253 0.00009 0.00001 -0.00013 -0.00012 2.04241 R44 2.03447 -0.00020 -0.00001 -0.00026 -0.00027 2.03420 R45 2.05008 0.00006 0.00003 -0.00036 -0.00033 2.04975 R46 2.88467 0.00061 0.00002 0.00137 0.00139 2.88606 R47 2.88868 -0.00027 -0.00000 -0.00073 -0.00073 2.88794 R48 2.04008 -0.00034 -0.00004 0.00022 0.00018 2.04026 R49 2.05114 -0.00003 0.00000 -0.00013 -0.00012 2.05102 R50 2.04561 -0.00002 0.00000 0.00001 0.00002 2.04563 R51 2.05125 -0.00016 0.00000 -0.00049 -0.00048 2.05076 R52 2.04916 0.00006 0.00000 0.00028 0.00028 2.04944 R53 2.04916 0.00032 0.00000 0.00123 0.00123 2.05039 R54 2.05125 -0.00006 0.00002 -0.00104 -0.00102 2.05023 A1 1.99468 -0.00031 0.00001 -0.00206 -0.00205 1.99263 A2 1.96995 -0.00041 0.00007 -0.00525 -0.00517 1.96478 A3 1.89664 0.00023 -0.00001 0.00390 0.00390 1.90053 A4 1.85330 0.00048 -0.00015 0.00320 0.00304 1.85634 A5 1.91540 0.00000 0.00012 -0.00232 -0.00221 1.91320 A6 1.82609 0.00005 -0.00005 0.00286 0.00281 1.82889 A7 1.91071 0.00015 0.00005 -0.00004 0.00000 1.91071 A8 1.90595 -0.00005 -0.00001 0.00024 0.00023 1.90617 A9 1.95739 -0.00007 -0.00000 -0.00090 -0.00091 1.95648 A10 1.87832 -0.00001 -0.00000 0.00030 0.00030 1.87862 A11 1.91197 -0.00007 0.00002 -0.00099 -0.00098 1.91099 A12 1.89779 0.00006 -0.00005 0.00146 0.00142 1.89921 A13 1.92677 0.00007 -0.00011 0.00295 0.00283 1.92960 A14 2.12118 0.00015 0.00004 -0.00012 -0.00007 2.12111 A15 2.17199 -0.00040 -0.00002 -0.00140 -0.00141 2.17058 A16 1.98962 0.00026 -0.00001 0.00145 0.00144 1.99106 A17 2.17857 -0.00016 -0.00000 -0.00082 -0.00081 2.17776 A18 2.05788 0.00049 0.00008 -0.00019 -0.00015 2.05773 A19 2.04408 -0.00033 -0.00009 0.00179 0.00168 2.04576 A20 2.11231 -0.00100 -0.00010 -0.00153 -0.00177 2.11054 A21 2.04976 0.00008 -0.00001 -0.00066 -0.00073 2.04902 A22 2.12110 0.00091 0.00009 0.00203 0.00198 2.12308 A23 1.97501 0.00039 -0.00002 0.00563 0.00560 1.98061 A24 2.21019 -0.00047 0.00003 -0.00597 -0.00595 2.20424 A25 2.09667 0.00009 -0.00000 0.00041 0.00044 2.09711 A26 2.11936 -0.00010 -0.00002 0.00082 0.00079 2.12015 A27 2.13979 -0.00069 0.00004 -0.00612 -0.00609 2.13370 A28 2.02357 0.00080 -0.00000 0.00549 0.00549 2.02905 A29 2.12473 -0.00019 0.00001 -0.00165 -0.00166 2.12307 A30 2.02723 0.00005 0.00000 0.00071 0.00072 2.02795 A31 2.13066 0.00014 -0.00000 0.00103 0.00103 2.13169 A32 2.11949 0.00023 0.00002 -0.00003 -0.00002 2.11948 A33 2.09371 -0.00023 -0.00001 -0.00010 -0.00011 2.09360 A34 2.06988 -0.00000 -0.00000 0.00016 0.00015 2.07004 A35 1.97101 -0.00119 -0.00000 -0.00520 -0.00521 1.96580 A36 1.96476 0.00100 -0.00006 0.00225 0.00218 1.96693 A37 1.89950 0.00169 0.00009 0.00691 0.00700 1.90650 A38 1.90966 -0.00072 -0.00009 -0.00466 -0.00477 1.90489 A39 1.85252 0.00001 0.00002 0.00025 0.00029 1.85281 A40 1.85959 -0.00079 0.00005 0.00085 0.00088 1.86046 A41 2.12821 -0.00068 0.00020 -0.00635 -0.00614 2.12207 A42 2.08791 0.00019 -0.00002 0.00001 -0.00002 2.08789 A43 2.06707 0.00049 -0.00018 0.00634 0.00616 2.07323 A44 2.05140 0.00075 -0.00026 0.00817 0.00790 2.05930 A45 1.98549 0.00368 -0.00030 0.01268 0.01235 1.99784 A46 2.24621 -0.00443 0.00057 -0.02100 -0.02046 2.22575 A47 2.12008 0.00007 0.00002 -0.00165 -0.00162 2.11847 A48 2.14196 -0.00239 0.00048 -0.01483 -0.01436 2.12760 A49 2.02077 0.00232 -0.00051 0.01655 0.01604 2.03681 A50 2.07421 -0.00046 0.00010 -0.00307 -0.00297 2.07124 A51 2.11668 0.00024 -0.00004 0.00135 0.00131 2.11799 A52 2.09227 0.00021 -0.00006 0.00172 0.00166 2.09393 A53 2.12220 0.00032 -0.00006 0.00270 0.00263 2.12483 A54 2.08124 -0.00025 0.00003 -0.00139 -0.00136 2.07988 A55 2.07970 -0.00007 0.00003 -0.00126 -0.00123 2.07847 A56 2.04955 -0.00356 0.00064 -0.01881 -0.01840 2.03115 A57 2.09610 0.00228 -0.00020 0.00976 0.00933 2.10542 A58 2.13200 0.00145 -0.00031 0.01294 0.01240 2.14440 A59 2.10367 -0.00062 0.00013 -0.00615 -0.00607 2.09760 A60 2.14263 0.00071 -0.00024 0.00807 0.00779 2.15042 A61 2.00938 -0.00012 -0.00009 0.00191 0.00178 2.01117 A62 1.74967 -0.00206 -0.00001 -0.00537 -0.00536 1.74431 A63 1.87180 0.00017 0.00006 -0.00448 -0.00440 1.86740 A64 1.89286 -0.00054 -0.00020 -0.00322 -0.00341 1.88945 A65 1.90620 0.00115 -0.00000 0.00886 0.00883 1.91503 A66 1.89729 0.00136 0.00009 0.00563 0.00569 1.90298 A67 2.11144 -0.00047 0.00004 -0.00244 -0.00247 2.10897 A68 2.10041 0.00056 -0.00001 0.00061 0.00051 2.10091 A69 2.07784 0.00117 0.00025 -0.00265 -0.00249 2.07535 A70 2.10315 -0.00172 -0.00020 0.00016 -0.00013 2.10301 A71 1.89887 0.00074 -0.00006 0.00669 0.00663 1.90550 A72 1.91445 0.00043 0.00001 0.00218 0.00219 1.91663 A73 1.95221 -0.00070 0.00011 -0.00716 -0.00705 1.94516 A74 1.89367 -0.00036 -0.00002 -0.00115 -0.00118 1.89249 A75 1.89731 -0.00015 -0.00006 -0.00012 -0.00017 1.89714 A76 1.90637 0.00004 0.00001 -0.00030 -0.00029 1.90608 A77 1.93387 0.00108 -0.00008 0.00649 0.00641 1.94028 A78 1.93786 -0.00077 0.00007 -0.00485 -0.00478 1.93307 A79 1.85762 -0.00024 0.00006 -0.00523 -0.00518 1.85244 A80 1.96637 -0.00043 -0.00007 -0.00125 -0.00131 1.96506 A81 1.88395 -0.00023 -0.00011 0.00263 0.00252 1.88648 A82 1.87916 0.00062 0.00013 0.00206 0.00218 1.88134 A83 1.92457 -0.00032 -0.00005 -0.00261 -0.00267 1.92190 A84 1.92124 0.00028 -0.00001 0.00336 0.00335 1.92459 A85 1.94670 0.00050 0.00011 0.00068 0.00078 1.94748 A86 1.89322 -0.00004 -0.00001 -0.00052 -0.00053 1.89269 A87 1.88163 -0.00025 -0.00003 -0.00227 -0.00231 1.87932 A88 1.89515 -0.00019 -0.00000 0.00127 0.00126 1.89641 A89 1.90842 0.00017 0.00001 0.00117 0.00119 1.90961 A90 1.96046 -0.00032 -0.00001 -0.00215 -0.00217 1.95829 A91 1.94443 -0.00025 0.00003 -0.00241 -0.00238 1.94205 A92 1.87739 0.00006 -0.00001 0.00051 0.00050 1.87789 A93 1.88221 0.00008 -0.00004 0.00206 0.00202 1.88422 A94 1.88813 0.00029 0.00003 0.00108 0.00110 1.88923 D1 3.11953 -0.00001 0.00007 0.00250 0.00257 3.12210 D2 1.06719 -0.00005 0.00005 0.00203 0.00207 1.06926 D3 -1.03763 -0.00005 0.00012 0.00060 0.00072 -1.03691 D4 -1.04337 0.00006 -0.00006 0.00107 0.00101 -1.04236 D5 -3.09572 0.00002 -0.00008 0.00059 0.00052 -3.09520 D6 1.08264 0.00003 -0.00001 -0.00083 -0.00083 1.08181 D7 0.97392 0.00003 -0.00009 0.00400 0.00392 0.97784 D8 -1.07842 -0.00001 -0.00010 0.00353 0.00342 -1.07500 D9 3.09994 -0.00000 -0.00004 0.00211 0.00207 3.10201 D10 -0.58768 0.00051 -0.00364 0.12526 0.12162 -0.46606 D11 -2.77101 0.00089 -0.00363 0.13098 0.12735 -2.64366 D12 1.54773 0.00059 -0.00355 0.12712 0.12358 1.67130 D13 1.55815 -0.00001 -0.00012 0.01277 0.01266 1.57080 D14 -1.63884 0.00012 -0.00003 0.01453 0.01450 -1.62434 D15 -2.52659 -0.00033 -0.00016 0.00900 0.00884 -2.51775 D16 0.55961 -0.00020 -0.00007 0.01076 0.01068 0.57029 D17 -0.50096 -0.00010 -0.00011 0.00905 0.00894 -0.49202 D18 2.58524 0.00003 -0.00003 0.01081 0.01078 2.59602 D19 3.10687 0.00023 0.00010 0.01044 0.01054 3.11741 D20 0.04600 0.00025 0.00027 -0.00154 -0.00126 0.04474 D21 -0.00600 -0.00028 -0.00077 0.01285 0.01208 0.00608 D22 -3.06687 -0.00027 -0.00060 0.00087 0.00029 -3.06659 D23 3.12886 -0.00044 -0.00047 -0.00420 -0.00467 3.12418 D24 -0.04813 -0.00026 -0.00028 -0.00152 -0.00179 -0.04993 D25 -0.04242 0.00010 0.00042 -0.00666 -0.00624 -0.04866 D26 3.06377 0.00028 0.00062 -0.00398 -0.00336 3.06041 D27 -3.05268 -0.00034 -0.00011 -0.03555 -0.03562 -3.08830 D28 0.09558 0.00030 0.00073 -0.00827 -0.00754 0.08804 D29 0.00878 -0.00032 -0.00027 -0.02374 -0.02398 -0.01520 D30 -3.12615 0.00032 0.00057 0.00354 0.00410 -3.12205 D31 -1.54204 0.00006 0.00010 0.02391 0.02400 -1.51804 D32 1.58452 0.00015 0.00017 0.02633 0.02651 1.61102 D33 1.67399 0.00007 0.00025 0.01297 0.01322 1.68720 D34 -1.48264 0.00016 0.00032 0.01540 0.01572 -1.46692 D35 2.95094 -0.00003 -0.00022 -0.00186 -0.00207 2.94887 D36 -0.13926 -0.00013 -0.00030 -0.00325 -0.00355 -0.14281 D37 -0.18395 0.00061 0.00062 0.02558 0.02624 -0.15771 D38 3.00904 0.00051 0.00054 0.02419 0.02476 3.03380 D39 -2.98563 -0.00020 -0.00009 0.00710 0.00702 -2.97860 D40 0.19040 -0.00044 -0.00074 0.00001 -0.00070 0.18971 D41 0.09708 -0.00005 -0.00000 0.00910 0.00911 0.10618 D42 -3.01008 -0.00029 -0.00064 0.00201 0.00139 -3.00869 D43 -0.00209 0.00005 -0.00007 -0.00378 -0.00385 -0.00594 D44 -3.10618 -0.00014 -0.00028 -0.00660 -0.00689 -3.11307 D45 3.10724 0.00025 0.00054 0.00265 0.00322 3.11046 D46 0.00315 0.00006 0.00033 -0.00018 0.00017 0.00333 D47 0.68228 -0.00073 0.00027 -0.02092 -0.02065 0.66163 D48 -1.49105 0.00039 0.00044 -0.01231 -0.01186 -1.50291 D49 2.73471 -0.00033 0.00036 -0.01923 -0.01888 2.71583 D50 -2.42664 -0.00094 -0.00034 -0.02758 -0.02792 -2.45455 D51 1.68322 0.00018 -0.00017 -0.01896 -0.01913 1.66409 D52 -0.37420 -0.00055 -0.00026 -0.02588 -0.02615 -0.40035 D53 3.11099 -0.00002 0.00014 -0.00350 -0.00336 3.10763 D54 -0.03141 0.00004 0.00023 -0.00307 -0.00286 -0.03427 D55 -0.01577 -0.00011 0.00008 -0.00589 -0.00583 -0.02160 D56 3.12502 -0.00005 0.00016 -0.00545 -0.00533 3.11968 D57 -3.13586 0.00003 -0.00005 0.00281 0.00276 -3.13310 D58 0.01612 -0.00006 -0.00004 -0.00273 -0.00277 0.01335 D59 -0.00888 0.00012 0.00002 0.00516 0.00519 -0.00369 D60 -3.14009 0.00003 0.00003 -0.00038 -0.00034 -3.14042 D61 0.02675 0.00006 -0.00009 0.00309 0.00303 0.02977 D62 -3.12770 -0.00013 0.00001 -0.00809 -0.00822 -3.13592 D63 -3.11405 -0.00000 -0.00017 0.00266 0.00253 -3.11151 D64 0.01469 -0.00019 -0.00008 -0.00852 -0.00871 0.00598 D65 -0.01390 -0.00000 0.00000 0.00065 0.00065 -0.01325 D66 3.09709 -0.00013 -0.00030 0.00410 0.00380 3.10088 D67 -3.14041 0.00014 -0.00010 0.01342 0.01323 -3.12718 D68 -0.02942 0.00001 -0.00041 0.01687 0.01638 -0.01305 D69 2.41736 0.00120 0.00413 -0.00493 -0.00085 2.41651 D70 -0.61370 -0.00063 0.00243 -0.04437 -0.04195 -0.65565 D71 -0.73884 0.00105 0.00424 -0.01732 -0.01308 -0.75192 D72 2.51329 -0.00079 0.00253 -0.05676 -0.05418 2.45911 D73 -0.00933 0.00000 0.00009 -0.00147 -0.00139 -0.01073 D74 3.12437 0.00001 0.00010 -0.00132 -0.00120 3.12317 D75 -3.12233 0.00019 0.00036 -0.00420 -0.00390 -3.12623 D76 0.01137 0.00021 0.00036 -0.00404 -0.00371 0.00767 D77 0.02117 -0.00006 -0.00010 -0.00153 -0.00162 0.01955 D78 -3.13081 0.00003 -0.00011 0.00400 0.00391 -3.12690 D79 -3.11265 -0.00007 -0.00011 -0.00168 -0.00180 -3.11446 D80 0.01856 0.00001 -0.00012 0.00385 0.00372 0.02228 D81 0.22662 -0.00072 -0.00034 -0.02245 -0.02280 0.20382 D82 3.10614 -0.00090 -0.00128 -0.00431 -0.00564 3.10050 D83 -3.02794 0.00121 0.00140 0.01759 0.01904 -3.00890 D84 -0.14842 0.00103 0.00047 0.03573 0.03620 -0.11222 D85 3.12274 0.00015 0.00080 -0.02515 -0.02437 3.09837 D86 1.13347 -0.00031 0.00079 -0.03113 -0.03036 1.10312 D87 -1.17385 0.00056 0.00083 -0.02241 -0.02160 -1.19545 D88 -0.26791 -0.00010 -0.00005 -0.00910 -0.00914 -0.27705 D89 -2.25718 -0.00056 -0.00007 -0.01508 -0.01512 -2.27230 D90 1.71869 0.00031 -0.00002 -0.00636 -0.00637 1.71232 D91 1.71719 -0.00040 -0.00216 0.00854 0.00639 1.72358 D92 -1.48826 -0.00025 0.00087 -0.02504 -0.02417 -1.51243 D93 -2.60314 -0.00074 -0.00209 0.00414 0.00203 -2.60111 D94 0.47459 -0.00060 0.00094 -0.02944 -0.02853 0.44606 D95 -0.26602 0.00065 -0.00196 0.01259 0.01065 -0.25537 D96 2.81172 0.00080 0.00106 -0.02100 -0.01991 2.79180 D97 2.42888 0.00013 0.00247 -0.06599 -0.06352 2.36535 D98 0.35995 -0.00012 0.00251 -0.06983 -0.06733 0.29262 D99 -1.75812 -0.00001 0.00242 -0.06620 -0.06380 -1.82192 D100 -0.64792 -0.00013 -0.00059 -0.03181 -0.03239 -0.68031 D101 -2.71685 -0.00038 -0.00055 -0.03565 -0.03620 -2.75305 D102 1.44827 -0.00027 -0.00064 -0.03203 -0.03267 1.41560 D103 -1.74852 -0.00025 -0.00190 0.01176 0.00986 -1.73867 D104 2.33564 0.00009 -0.00180 0.01216 0.01036 2.34600 D105 0.29537 -0.00010 -0.00203 0.01529 0.01323 0.30860 D106 1.32910 -0.00001 0.00113 -0.02186 -0.02072 1.30839 D107 -0.86991 0.00032 0.00123 -0.02147 -0.02022 -0.89013 D108 -2.91019 0.00014 0.00099 -0.01834 -0.01735 -2.92753 D109 3.12780 0.00016 -0.00079 -0.02039 -0.02117 3.10663 D110 1.03959 0.00023 -0.00073 -0.02023 -0.02095 1.01864 D111 -1.06529 -0.00004 -0.00079 -0.02455 -0.02534 -1.09063 D112 -0.97237 -0.00035 -0.00081 -0.02271 -0.02352 -0.99589 D113 -3.06059 -0.00028 -0.00075 -0.02255 -0.02330 -3.08388 D114 1.11772 -0.00055 -0.00081 -0.02687 -0.02768 1.09004 D115 1.10015 -0.00000 -0.00075 -0.01919 -0.01995 1.08020 D116 -0.98807 0.00007 -0.00070 -0.01903 -0.01973 -1.00779 D117 -3.09295 -0.00020 -0.00076 -0.02334 -0.02411 -3.11706 D118 -3.01867 0.00020 -0.00050 -0.01130 -0.01179 -3.03046 D119 1.18167 0.00021 -0.00049 -0.01136 -0.01184 1.16983 D120 -0.93987 0.00025 -0.00053 -0.00948 -0.01001 -0.94988 D121 1.08368 -0.00030 -0.00040 -0.01516 -0.01556 1.06812 D122 -0.99916 -0.00028 -0.00038 -0.01523 -0.01561 -1.01477 D123 -3.12070 -0.00025 -0.00043 -0.01335 -0.01378 -3.13448 D124 -0.99163 -0.00016 -0.00031 -0.01901 -0.01933 -1.01096 D125 -3.07448 -0.00014 -0.00030 -0.01908 -0.01937 -3.09385 D126 1.08717 -0.00010 -0.00034 -0.01720 -0.01754 1.06962 Item Value Threshold Converged? Maximum Force 0.004433 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.280995 0.001800 NO RMS Displacement 0.060470 0.001200 NO Predicted change in Energy=-5.724198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.256029 0.497454 1.708181 2 6 0 -6.128310 1.699254 1.383644 3 8 0 -5.962383 -0.621422 2.121953 4 8 0 -1.681558 -1.212359 -2.079079 5 6 0 -2.516822 -0.837943 -1.316420 6 7 0 -2.261308 0.177103 -0.396417 7 6 0 -3.188000 0.682203 0.500055 8 8 0 -2.910248 1.591515 1.223016 9 7 0 -4.426388 0.065189 0.551800 10 6 0 -4.764349 -0.903839 -0.387852 11 6 0 -3.880737 -1.347332 -1.275741 12 1 0 -4.546175 0.776938 2.466028 13 1 0 -5.501861 2.530717 1.089638 14 1 0 -6.673474 1.996940 2.275672 15 6 0 -0.977265 0.800748 -0.429082 16 6 0 -6.174851 -1.493653 -0.482771 17 1 0 -4.135540 -2.071518 -2.017391 18 1 0 -6.837530 1.486155 0.596577 19 1 0 -6.783494 -0.367894 2.520182 20 9 0 -7.115886 -0.595214 -0.269331 21 9 0 -6.355286 -2.506340 0.329541 22 9 0 -6.374204 -1.951730 -1.707905 23 6 0 0.088406 0.284828 0.269567 24 6 0 1.351962 0.867716 0.208209 25 6 0 1.502974 2.016379 -0.556012 26 6 0 0.439349 2.563829 -1.252170 27 6 0 -0.782631 1.939720 -1.186399 28 1 0 -0.049143 -0.587218 0.878856 29 6 0 2.403144 0.167160 1.030131 30 17 0 3.023342 2.862816 -0.656208 31 1 0 0.552431 3.460100 -1.828661 32 9 0 -1.797636 2.444907 -1.860022 33 7 0 3.640039 0.030698 0.450267 34 8 0 2.132464 -0.298761 2.090073 35 1 0 3.860078 0.529403 -0.382591 36 16 0 4.954434 -0.671334 1.235193 37 7 0 6.054433 -0.604195 0.052165 38 8 0 4.609665 -2.024530 1.492743 39 8 0 5.355696 0.191853 2.290773 40 6 0 7.048034 0.467829 0.026653 41 6 0 6.115351 -1.709944 -0.933343 42 1 0 8.017798 0.047767 -0.199684 43 1 0 7.099068 0.941113 0.992132 44 1 0 6.808165 1.213190 -0.723972 45 6 0 7.237277 -2.689287 -0.594800 46 6 0 6.223624 -1.162207 -2.355932 47 1 0 5.175809 -2.235732 -0.852870 48 1 0 7.244022 -3.509421 -1.305660 49 1 0 7.092327 -3.097232 0.397358 50 1 0 8.210449 -2.210697 -0.634604 51 1 0 6.153403 -1.980910 -3.063725 52 1 0 7.168407 -0.657984 -2.530329 53 1 0 5.421331 -0.464268 -2.571094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390660 0.0419465 0.0405326 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.9220373616 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999560 0.029673 -0.000219 0.000447 Ang= 3.40 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34733449 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000421415 -0.001084453 0.000798075 2 6 0.001056806 -0.000026529 0.000034018 3 8 0.001595462 0.000493330 -0.002372561 4 8 -0.000010523 -0.000665363 -0.000701134 5 6 0.000248938 0.000916762 0.001706200 6 7 0.000569988 -0.000018132 0.000430610 7 6 -0.000860323 -0.000551876 -0.003514192 8 8 -0.000030714 0.000105611 0.001798884 9 7 0.000620541 0.001141569 0.000825420 10 6 -0.000570519 -0.000330004 0.000174797 11 6 0.000128210 -0.000807472 -0.000391005 12 1 -0.000652483 0.000436362 0.000139121 13 1 0.000137955 0.000030257 0.000057353 14 1 0.000041018 0.000097094 0.000003444 15 6 0.000554430 0.000213672 0.000290537 16 6 -0.000850466 0.000334850 0.000141656 17 1 -0.000183522 -0.000238979 0.000344951 18 1 0.000839995 0.000662873 -0.000626439 19 1 -0.000718221 0.000030092 0.001237786 20 9 -0.001115093 -0.000532868 0.000494531 21 9 -0.000468028 0.000176550 0.000636154 22 9 0.000540621 0.000564296 -0.000927308 23 6 0.000950930 -0.000868667 0.001165079 24 6 -0.001302441 -0.001566388 -0.000845371 25 6 -0.000596162 0.000027957 0.000165716 26 6 0.000304203 0.000324692 -0.000107138 27 6 -0.000568413 -0.000801035 -0.000401367 28 1 0.000036651 0.000428610 0.000143106 29 6 0.002222624 0.000828437 -0.000865315 30 17 0.002721153 0.000710317 0.002284509 31 1 -0.000171498 -0.000017228 0.000171897 32 9 0.000034691 0.000027569 -0.000458954 33 7 -0.002587734 0.000441970 -0.000343703 34 8 -0.001100774 0.000221172 0.000260118 35 1 -0.000498105 -0.000331673 -0.001283687 36 16 0.001258136 -0.001996204 -0.000099410 37 7 -0.000765680 -0.001192612 -0.001029384 38 8 0.000073626 0.001575299 -0.000125968 39 8 -0.000569775 0.000403473 -0.000081679 40 6 -0.000338253 -0.000058703 0.000608363 41 6 0.000875748 -0.000231418 0.000834704 42 1 -0.000129775 0.000286629 -0.000215725 43 1 -0.000020281 -0.000148800 0.000081694 44 1 -0.000130199 0.000018307 0.000046579 45 6 0.000358666 0.000079294 0.000075214 46 6 0.000063790 0.000608174 -0.000399650 47 1 -0.000313060 0.000535135 -0.000281253 48 1 0.000034851 -0.000137291 0.000055262 49 1 -0.000034432 0.000005644 -0.000017766 50 1 -0.000300716 0.000097020 -0.000068308 51 1 0.000070501 0.000102131 0.000054644 52 1 -0.000085359 -0.000136449 -0.000088994 53 1 0.000054433 -0.000183003 0.000185890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003514192 RMS 0.000800539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005646555 RMS 0.001133996 Search for a local minimum. Step number 19 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.07D-04 DEPred=-5.72D-04 R= 3.61D-01 Trust test= 3.61D-01 RLast= 3.08D-01 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00223 0.00230 0.00231 0.00252 Eigenvalues --- 0.00429 0.00515 0.00570 0.00621 0.00793 Eigenvalues --- 0.00871 0.00948 0.01112 0.01162 0.01203 Eigenvalues --- 0.01301 0.01367 0.01427 0.01526 0.01611 Eigenvalues --- 0.01679 0.01720 0.01905 0.02002 0.02080 Eigenvalues --- 0.02112 0.02237 0.02363 0.02542 0.02624 Eigenvalues --- 0.02696 0.03575 0.04227 0.04646 0.05162 Eigenvalues --- 0.05277 0.05360 0.05389 0.05511 0.05573 Eigenvalues --- 0.05586 0.05686 0.05823 0.05882 0.06289 Eigenvalues --- 0.07082 0.07381 0.08647 0.11038 0.11088 Eigenvalues --- 0.11174 0.11529 0.15616 0.15787 0.15876 Eigenvalues --- 0.15919 0.15966 0.15973 0.15994 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16012 0.16028 0.16149 0.16204 0.17162 Eigenvalues --- 0.17815 0.18236 0.18356 0.18593 0.21705 Eigenvalues --- 0.22531 0.22938 0.23426 0.23514 0.24119 Eigenvalues --- 0.24454 0.24604 0.24820 0.24880 0.24917 Eigenvalues --- 0.24937 0.24983 0.24995 0.25009 0.25038 Eigenvalues --- 0.25120 0.25322 0.25934 0.26074 0.27345 Eigenvalues --- 0.27746 0.27874 0.28060 0.28366 0.29059 Eigenvalues --- 0.29548 0.30403 0.32175 0.32882 0.32902 Eigenvalues --- 0.33377 0.33621 0.33654 0.33694 0.33743 Eigenvalues --- 0.33771 0.33788 0.33805 0.33820 0.33838 Eigenvalues --- 0.33871 0.33896 0.33980 0.33995 0.34040 Eigenvalues --- 0.34221 0.34503 0.34812 0.35091 0.36700 Eigenvalues --- 0.37253 0.37506 0.38569 0.38855 0.39118 Eigenvalues --- 0.39528 0.41062 0.42020 0.42509 0.45575 Eigenvalues --- 0.47185 0.48804 0.49288 0.49643 0.50050 Eigenvalues --- 0.52776 0.54756 0.55139 0.57026 0.57532 Eigenvalues --- 0.59134 0.70137 0.71338 0.75265 0.88670 Eigenvalues --- 0.89201 0.90035 0.92978 RFO step: Lambda=-8.31106981D-04 EMin= 1.54013721D-03 Quartic linear search produced a step of -0.37561. Iteration 1 RMS(Cart)= 0.12645108 RMS(Int)= 0.00210406 Iteration 2 RMS(Cart)= 0.00636575 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00002578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87246 0.00101 0.00026 0.00099 0.00125 2.87371 R2 2.61986 -0.00048 0.00011 -0.00161 -0.00150 2.61836 R3 2.81079 0.00119 -0.00100 0.00401 0.00301 2.81379 R4 2.03208 -0.00015 0.00028 -0.00056 -0.00029 2.03179 R5 2.04423 0.00010 0.00001 -0.00026 -0.00025 2.04399 R6 2.05410 -0.00003 0.00001 -0.00008 -0.00007 2.05403 R7 2.04220 -0.00111 -0.00054 0.00040 -0.00015 2.04205 R8 1.78985 -0.00038 -0.00007 -0.00046 -0.00053 1.78932 R9 2.25147 -0.00058 -0.00040 0.00057 0.00017 2.25165 R10 2.63345 -0.00028 -0.00027 0.00063 0.00038 2.63382 R11 2.75239 -0.00020 0.00001 -0.00045 -0.00042 2.75196 R12 2.61681 -0.00100 -0.00021 -0.00138 -0.00159 2.61522 R13 2.69825 -0.00063 -0.00084 0.00200 0.00115 2.69941 R14 2.25715 -0.00066 -0.00013 -0.00059 -0.00073 2.25642 R15 2.61643 -0.00061 -0.00034 -0.00060 -0.00097 2.61546 R16 2.62949 0.00302 0.00051 0.00237 0.00285 2.63234 R17 2.51114 -0.00045 -0.00001 -0.00077 -0.00078 2.51035 R18 2.89468 -0.00008 -0.00028 -0.00028 -0.00056 2.89412 R19 2.01716 0.00038 0.00014 0.00028 0.00042 2.01757 R20 2.59790 -0.00058 -0.00061 0.00090 0.00027 2.59818 R21 2.61074 -0.00211 -0.00078 -0.00055 -0.00134 2.60940 R22 2.49150 -0.00049 -0.00068 0.00089 0.00021 2.49171 R23 2.47687 -0.00038 -0.00025 0.00023 -0.00002 2.47685 R24 2.50025 -0.00105 -0.00049 0.00019 -0.00031 2.49994 R25 2.63215 0.00086 0.00106 -0.00139 -0.00033 2.63182 R26 2.02705 -0.00035 -0.00039 0.00043 0.00005 2.02710 R27 2.62275 0.00423 0.00145 -0.00098 0.00049 2.62324 R28 2.84799 0.00326 0.00141 -0.00010 0.00132 2.84930 R29 2.61550 0.00022 0.00004 0.00003 0.00007 2.61558 R30 3.29377 0.00100 0.00187 -0.00288 -0.00101 3.29276 R31 2.59593 -0.00060 -0.00019 0.00010 -0.00009 2.59584 R32 2.02512 0.00003 -0.00004 0.00021 0.00017 2.02529 R33 2.49216 -0.00040 -0.00058 0.00081 0.00022 2.49238 R34 2.59435 0.00114 -0.00045 0.00322 0.00277 2.59712 R35 2.24697 -0.00042 0.00035 -0.00114 -0.00079 2.24618 R36 1.88099 -0.00125 -0.00054 0.00103 0.00048 1.88148 R37 3.18271 0.00020 0.00154 -0.00309 -0.00155 3.18116 R38 3.05532 -0.00008 -0.00226 0.00517 0.00292 3.05824 R39 2.68337 -0.00094 -0.00098 0.00260 0.00162 2.68499 R40 2.68604 -0.00030 -0.00089 0.00259 0.00170 2.68774 R41 2.76258 -0.00023 -0.00087 0.00192 0.00105 2.76363 R42 2.80140 -0.00060 -0.00053 -0.00048 -0.00102 2.80038 R43 2.04241 0.00035 0.00004 0.00083 0.00088 2.04329 R44 2.03420 -0.00006 0.00010 -0.00068 -0.00058 2.03362 R45 2.04975 -0.00000 0.00012 -0.00053 -0.00040 2.04935 R46 2.88606 -0.00005 -0.00052 0.00139 0.00086 2.88692 R47 2.88794 -0.00006 0.00028 -0.00100 -0.00073 2.88722 R48 2.04026 -0.00048 -0.00007 -0.00074 -0.00081 2.03946 R49 2.05102 -0.00001 0.00005 -0.00009 -0.00005 2.05097 R50 2.04563 0.00001 -0.00001 -0.00018 -0.00019 2.04544 R51 2.05076 0.00005 0.00018 -0.00035 -0.00017 2.05059 R52 2.04944 -0.00006 -0.00011 0.00008 -0.00002 2.04942 R53 2.05039 -0.00014 -0.00046 0.00064 0.00017 2.05056 R54 2.05023 0.00023 0.00038 -0.00034 0.00004 2.05028 A1 1.99263 0.00053 0.00077 0.00211 0.00286 1.99549 A2 1.96478 0.00089 0.00194 -0.00153 0.00039 1.96516 A3 1.90053 -0.00077 -0.00146 -0.00049 -0.00195 1.89858 A4 1.85634 0.00013 -0.00114 0.00702 0.00587 1.86221 A5 1.91320 -0.00015 0.00083 -0.00512 -0.00429 1.90891 A6 1.82889 -0.00073 -0.00105 -0.00246 -0.00351 1.82538 A7 1.91071 -0.00003 -0.00000 0.00017 0.00017 1.91088 A8 1.90617 -0.00011 -0.00008 -0.00009 -0.00018 1.90600 A9 1.95648 0.00077 0.00034 0.00049 0.00083 1.95732 A10 1.87862 -0.00009 -0.00011 -0.00034 -0.00045 1.87816 A11 1.91099 -0.00037 0.00037 -0.00181 -0.00145 1.90954 A12 1.89921 -0.00021 -0.00053 0.00156 0.00102 1.90023 A13 1.92960 0.00011 -0.00106 0.00313 0.00207 1.93167 A14 2.12111 0.00037 0.00003 0.00078 0.00060 2.12171 A15 2.17058 -0.00010 0.00053 -0.00132 -0.00100 2.16958 A16 1.99106 -0.00025 -0.00054 0.00148 0.00083 1.99189 A17 2.17776 0.00026 0.00030 -0.00092 -0.00057 2.17719 A18 2.05773 0.00047 0.00006 -0.00044 -0.00040 2.05733 A19 2.04576 -0.00074 -0.00063 0.00159 0.00094 2.04670 A20 2.11054 -0.00056 0.00066 -0.00190 -0.00123 2.10931 A21 2.04902 0.00088 0.00028 0.00132 0.00159 2.05061 A22 2.12308 -0.00028 -0.00074 0.00080 0.00006 2.12314 A23 1.98061 -0.00397 -0.00210 -0.00243 -0.00452 1.97608 A24 2.20424 0.00482 0.00224 0.00231 0.00456 2.20880 A25 2.09711 -0.00086 -0.00016 -0.00018 -0.00039 2.09672 A26 2.12015 -0.00066 -0.00030 0.00021 -0.00008 2.12006 A27 2.13370 0.00545 0.00229 0.00288 0.00517 2.13887 A28 2.02905 -0.00478 -0.00206 -0.00304 -0.00510 2.02395 A29 2.12307 0.00071 0.00063 -0.00064 0.00002 2.12309 A30 2.02795 -0.00017 -0.00027 0.00097 0.00068 2.02864 A31 2.13169 -0.00054 -0.00039 -0.00039 -0.00079 2.13089 A32 2.11948 0.00029 0.00001 -0.00030 -0.00029 2.11918 A33 2.09360 -0.00058 0.00004 0.00045 0.00049 2.09410 A34 2.07004 0.00029 -0.00006 -0.00010 -0.00017 2.06987 A35 1.96580 0.00230 0.00196 -0.00103 0.00092 1.96672 A36 1.96693 0.00031 -0.00082 0.00372 0.00290 1.96984 A37 1.90650 -0.00176 -0.00263 0.00317 0.00054 1.90704 A38 1.90489 -0.00044 0.00179 -0.00383 -0.00203 1.90286 A39 1.85281 -0.00044 -0.00011 -0.00059 -0.00071 1.85210 A40 1.86046 -0.00017 -0.00033 -0.00168 -0.00200 1.85846 A41 2.12207 0.00154 0.00231 -0.00364 -0.00133 2.12074 A42 2.08789 -0.00051 0.00001 -0.00048 -0.00048 2.08741 A43 2.07323 -0.00103 -0.00231 0.00412 0.00180 2.07503 A44 2.05930 -0.00228 -0.00297 0.00456 0.00158 2.06088 A45 1.99784 -0.00309 -0.00464 0.01273 0.00802 2.00586 A46 2.22575 0.00536 0.00768 -0.01783 -0.01020 2.21555 A47 2.11847 -0.00061 0.00061 -0.00172 -0.00116 2.11731 A48 2.12760 0.00565 0.00539 -0.00767 -0.00239 2.12521 A49 2.03681 -0.00505 -0.00602 0.00883 0.00269 2.03950 A50 2.07124 0.00099 0.00112 -0.00177 -0.00063 2.07061 A51 2.11799 -0.00039 -0.00049 0.00098 0.00047 2.11846 A52 2.09393 -0.00061 -0.00062 0.00079 0.00015 2.09408 A53 2.12483 0.00007 -0.00099 0.00242 0.00144 2.12626 A54 2.07988 -0.00016 0.00051 -0.00101 -0.00050 2.07938 A55 2.07847 0.00009 0.00046 -0.00140 -0.00094 2.07753 A56 2.03115 0.00484 0.00691 -0.01614 -0.00928 2.02187 A57 2.10542 -0.00184 -0.00350 0.00812 0.00457 2.10999 A58 2.14440 -0.00309 -0.00466 0.00710 0.00239 2.14679 A59 2.09760 0.00087 0.00228 -0.00467 -0.00237 2.09523 A60 2.15042 -0.00053 -0.00292 0.00730 0.00439 2.15481 A61 2.01117 -0.00036 -0.00067 -0.00170 -0.00235 2.00881 A62 1.74431 -0.00032 0.00201 -0.00967 -0.00766 1.73665 A63 1.86740 0.00115 0.00165 0.00032 0.00197 1.86937 A64 1.88945 0.00051 0.00128 -0.00067 0.00062 1.89006 A65 1.91503 -0.00095 -0.00332 0.00553 0.00223 1.91726 A66 1.90298 -0.00029 -0.00214 0.00542 0.00329 1.90627 A67 2.10897 -0.00007 0.00093 -0.00272 -0.00177 2.10720 A68 2.10091 0.00006 -0.00019 0.00285 0.00270 2.10362 A69 2.07535 0.00157 0.00094 0.00229 0.00327 2.07862 A70 2.10301 -0.00162 0.00005 -0.00676 -0.00666 2.09635 A71 1.90550 0.00015 -0.00249 0.00693 0.00444 1.90994 A72 1.91663 -0.00020 -0.00082 0.00231 0.00149 1.91813 A73 1.94516 -0.00006 0.00265 -0.00810 -0.00545 1.93971 A74 1.89249 0.00002 0.00044 -0.00074 -0.00030 1.89219 A75 1.89714 -0.00001 0.00007 -0.00005 0.00002 1.89715 A76 1.90608 0.00010 0.00011 -0.00021 -0.00010 1.90598 A77 1.94028 0.00026 -0.00241 0.00758 0.00516 1.94544 A78 1.93307 -0.00031 0.00180 -0.00885 -0.00705 1.92602 A79 1.85244 0.00017 0.00194 -0.00133 0.00062 1.85306 A80 1.96506 -0.00011 0.00049 -0.00183 -0.00133 1.96373 A81 1.88648 -0.00030 -0.00095 0.00052 -0.00044 1.88604 A82 1.88134 0.00032 -0.00082 0.00410 0.00329 1.88463 A83 1.92190 -0.00028 0.00100 -0.00303 -0.00203 1.91987 A84 1.92459 0.00002 -0.00126 0.00272 0.00146 1.92606 A85 1.94748 0.00045 -0.00029 0.00243 0.00214 1.94962 A86 1.89269 0.00002 0.00020 -0.00098 -0.00078 1.89191 A87 1.87932 -0.00010 0.00087 -0.00254 -0.00167 1.87765 A88 1.89641 -0.00012 -0.00047 0.00122 0.00075 1.89716 A89 1.90961 0.00016 -0.00045 0.00161 0.00117 1.91078 A90 1.95829 -0.00014 0.00081 -0.00223 -0.00141 1.95688 A91 1.94205 0.00001 0.00089 -0.00229 -0.00140 1.94065 A92 1.87789 -0.00005 -0.00019 0.00001 -0.00018 1.87771 A93 1.88422 -0.00009 -0.00076 0.00164 0.00088 1.88510 A94 1.88923 0.00011 -0.00041 0.00147 0.00106 1.89029 D1 3.12210 -0.00066 -0.00096 -0.00730 -0.00826 3.11384 D2 1.06926 -0.00047 -0.00078 -0.00693 -0.00771 1.06155 D3 -1.03691 -0.00064 -0.00027 -0.00915 -0.00942 -1.04633 D4 -1.04236 0.00061 -0.00038 0.00248 0.00210 -1.04027 D5 -3.09520 0.00081 -0.00019 0.00284 0.00265 -3.09256 D6 1.08181 0.00064 0.00031 0.00063 0.00094 1.08275 D7 0.97784 -0.00025 -0.00147 -0.00174 -0.00321 0.97463 D8 -1.07500 -0.00006 -0.00129 -0.00138 -0.00266 -1.07766 D9 3.10201 -0.00023 -0.00078 -0.00359 -0.00437 3.09764 D10 -0.46606 0.00155 -0.04568 0.16381 0.11814 -0.34791 D11 -2.64366 -0.00005 -0.04784 0.15911 0.11126 -2.53240 D12 1.67130 0.00081 -0.04642 0.16078 0.11437 1.78567 D13 1.57080 -0.00118 -0.00475 -0.00494 -0.00969 1.56111 D14 -1.62434 -0.00144 -0.00545 -0.01152 -0.01697 -1.64131 D15 -2.51775 0.00018 -0.00332 0.00180 -0.00151 -2.51926 D16 0.57029 -0.00008 -0.00401 -0.00478 -0.00879 0.56151 D17 -0.49202 -0.00027 -0.00336 -0.00204 -0.00540 -0.49742 D18 2.59602 -0.00053 -0.00405 -0.00862 -0.01268 2.58334 D19 3.11741 0.00040 -0.00396 0.02893 0.02498 -3.14079 D20 0.04474 0.00051 0.00047 0.02487 0.02535 0.07009 D21 0.00608 -0.00011 -0.00454 -0.00381 -0.00836 -0.00228 D22 -3.06659 0.00001 -0.00011 -0.00787 -0.00800 -3.07458 D23 3.12418 -0.00019 0.00176 -0.02477 -0.02300 3.10118 D24 -0.04993 -0.00030 0.00067 -0.02660 -0.02592 -0.07584 D25 -0.04866 0.00034 0.00234 0.00908 0.01143 -0.03723 D26 3.06041 0.00023 0.00126 0.00725 0.00851 3.06892 D27 -3.08830 0.00098 0.01338 0.00193 0.01529 -3.07301 D28 0.08804 -0.00027 0.00283 -0.00535 -0.00251 0.08553 D29 -0.01520 0.00091 0.00901 0.00589 0.01488 -0.00032 D30 -3.12205 -0.00033 -0.00154 -0.00139 -0.00292 -3.12497 D31 -1.51804 0.00006 -0.00901 -0.00253 -0.01154 -1.52958 D32 1.61102 0.00012 -0.00996 0.00142 -0.00854 1.60249 D33 1.68720 0.00013 -0.00496 -0.00618 -0.01115 1.67605 D34 -1.46692 0.00018 -0.00591 -0.00224 -0.00814 -1.47506 D35 2.94887 0.00056 0.00078 0.00398 0.00478 2.95364 D36 -0.14281 0.00060 0.00133 0.01003 0.01135 -0.13146 D37 -0.15771 -0.00069 -0.00986 -0.00330 -0.01316 -0.17087 D38 3.03380 -0.00066 -0.00930 0.00275 -0.00658 3.02722 D39 -2.97860 -0.00011 -0.00264 0.00186 -0.00077 -2.97937 D40 0.18971 -0.00018 0.00026 -0.00029 -0.00002 0.18969 D41 0.10618 -0.00045 -0.00342 -0.00518 -0.00860 0.09758 D42 -3.00869 -0.00053 -0.00052 -0.00733 -0.00785 -3.01654 D43 -0.00594 -0.00009 0.00145 -0.00492 -0.00346 -0.00940 D44 -3.11307 0.00001 0.00259 -0.00300 -0.00040 -3.11347 D45 3.11046 0.00012 -0.00121 -0.00281 -0.00402 3.10644 D46 0.00333 0.00023 -0.00006 -0.00089 -0.00096 0.00237 D47 0.66163 0.00066 0.00776 -0.01461 -0.00685 0.65478 D48 -1.50291 -0.00080 0.00445 -0.01159 -0.00714 -1.51005 D49 2.71583 0.00038 0.00709 -0.01390 -0.00681 2.70902 D50 -2.45455 0.00055 0.01049 -0.01669 -0.00621 -2.46076 D51 1.66409 -0.00092 0.00718 -0.01367 -0.00649 1.65760 D52 -0.40035 0.00026 0.00982 -0.01599 -0.00616 -0.40651 D53 3.10763 -0.00007 0.00126 -0.00485 -0.00360 3.10403 D54 -0.03427 0.00012 0.00107 -0.00072 0.00034 -0.03393 D55 -0.02160 -0.00012 0.00219 -0.00875 -0.00657 -0.02817 D56 3.11968 0.00008 0.00200 -0.00461 -0.00263 3.11706 D57 -3.13310 -0.00017 -0.00104 -0.00157 -0.00261 -3.13572 D58 0.01335 0.00012 0.00104 -0.00350 -0.00246 0.01089 D59 -0.00369 -0.00012 -0.00195 0.00226 0.00031 -0.00338 D60 -3.14042 0.00017 0.00013 0.00033 0.00047 -3.13996 D61 0.02977 0.00027 -0.00114 0.01183 0.01071 0.04049 D62 -3.13592 0.00011 0.00309 -0.01048 -0.00744 3.13983 D63 -3.11151 0.00008 -0.00095 0.00774 0.00680 -3.10471 D64 0.00598 -0.00009 0.00327 -0.01457 -0.01135 -0.00537 D65 -0.01325 -0.00025 -0.00024 -0.00856 -0.00880 -0.02206 D66 3.10088 -0.00120 -0.00143 -0.03356 -0.03494 3.06595 D67 -3.12718 0.00010 -0.00497 0.01651 0.01148 -3.11570 D68 -0.01305 -0.00086 -0.00615 -0.00849 -0.01465 -0.02770 D69 2.41651 -0.00161 0.00032 -0.11162 -0.11131 2.30520 D70 -0.65565 0.00004 0.01576 -0.09732 -0.08157 -0.73722 D71 -0.75192 -0.00194 0.00491 -0.13603 -0.13112 -0.88303 D72 2.45911 -0.00029 0.02035 -0.12173 -0.10138 2.35773 D73 -0.01073 0.00007 0.00052 0.00236 0.00287 -0.00786 D74 3.12317 -0.00006 0.00045 0.00064 0.00108 3.12424 D75 -3.12623 0.00083 0.00146 0.02636 0.02785 -3.09838 D76 0.00767 0.00069 0.00139 0.02464 0.02605 0.03372 D77 0.01955 0.00014 0.00061 0.00091 0.00152 0.02107 D78 -3.12690 -0.00015 -0.00147 0.00284 0.00137 -3.12553 D79 -3.11446 0.00027 0.00068 0.00260 0.00329 -3.11117 D80 0.02228 -0.00002 -0.00140 0.00453 0.00314 0.02542 D81 0.20382 0.00077 0.00856 0.00596 0.01452 0.21834 D82 3.10050 0.00061 0.00212 0.01033 0.01246 3.11296 D83 -3.00890 -0.00086 -0.00715 -0.00868 -0.01583 -3.02473 D84 -0.11222 -0.00101 -0.01360 -0.00430 -0.01789 -0.13011 D85 3.09837 -0.00013 0.00915 -0.00733 0.00183 3.10020 D86 1.10312 0.00066 0.01140 -0.00949 0.00191 1.10503 D87 -1.19545 -0.00043 0.00811 -0.00581 0.00231 -1.19313 D88 -0.27705 -0.00012 0.00343 -0.00362 -0.00020 -0.27725 D89 -2.27230 0.00067 0.00568 -0.00579 -0.00011 -2.27242 D90 1.71232 -0.00041 0.00239 -0.00210 0.00028 1.71261 D91 1.72358 -0.00012 -0.00240 0.01134 0.00896 1.73254 D92 -1.51243 -0.00009 0.00908 -0.00851 0.00055 -1.51188 D93 -2.60111 0.00069 -0.00076 0.00911 0.00838 -2.59273 D94 0.44606 0.00072 0.01072 -0.01074 -0.00003 0.44603 D95 -0.25537 -0.00044 -0.00400 0.01461 0.01062 -0.24474 D96 2.79180 -0.00041 0.00748 -0.00524 0.00222 2.79402 D97 2.36535 -0.00003 0.02386 -0.06324 -0.03937 2.32599 D98 0.29262 -0.00002 0.02529 -0.06789 -0.04258 0.25003 D99 -1.82192 0.00002 0.02396 -0.06386 -0.03988 -1.86180 D100 -0.68031 -0.00024 0.01217 -0.04358 -0.03142 -0.71173 D101 -2.75305 -0.00023 0.01360 -0.04822 -0.03464 -2.78769 D102 1.41560 -0.00018 0.01227 -0.04419 -0.03194 1.38367 D103 -1.73867 0.00003 -0.00370 0.04791 0.04420 -1.69447 D104 2.34600 0.00022 -0.00389 0.05129 0.04740 2.39340 D105 0.30860 -0.00010 -0.00497 0.05173 0.04677 0.35537 D106 1.30839 0.00015 0.00778 0.02857 0.03635 1.34473 D107 -0.89013 0.00034 0.00759 0.03195 0.03955 -0.85058 D108 -2.92753 0.00003 0.00652 0.03239 0.03892 -2.88862 D109 3.10663 0.00006 0.00795 -0.02706 -0.01911 3.08752 D110 1.01864 0.00020 0.00787 -0.02565 -0.01778 1.00086 D111 -1.09063 0.00004 0.00952 -0.03068 -0.02116 -1.11179 D112 -0.99589 -0.00024 0.00883 -0.03429 -0.02546 -1.02135 D113 -3.08388 -0.00010 0.00875 -0.03288 -0.02413 -3.10801 D114 1.09004 -0.00025 0.01040 -0.03790 -0.02751 1.06253 D115 1.08020 -0.00010 0.00749 -0.02996 -0.02247 1.05773 D116 -1.00779 0.00004 0.00741 -0.02855 -0.02114 -1.02893 D117 -3.11706 -0.00012 0.00906 -0.03358 -0.02452 -3.14158 D118 -3.03046 -0.00010 0.00443 -0.01604 -0.01161 -3.04207 D119 1.16983 -0.00006 0.00445 -0.01572 -0.01127 1.15856 D120 -0.94988 -0.00010 0.00376 -0.01440 -0.01064 -0.96052 D121 1.06812 -0.00012 0.00584 -0.01781 -0.01197 1.05615 D122 -1.01477 -0.00007 0.00586 -0.01748 -0.01162 -1.02639 D123 -3.13448 -0.00012 0.00517 -0.01617 -0.01100 3.13771 D124 -1.01096 0.00011 0.00726 -0.02004 -0.01278 -1.02375 D125 -3.09385 0.00016 0.00728 -0.01972 -0.01244 -3.10629 D126 1.06962 0.00011 0.00659 -0.01840 -0.01181 1.05781 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.561953 0.001800 NO RMS Displacement 0.128864 0.001200 NO Predicted change in Energy=-6.022921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.240170 0.575090 1.668740 2 6 0 -6.117430 1.752103 1.271762 3 8 0 -5.938208 -0.519479 2.152975 4 8 0 -1.612588 -1.313077 -1.981308 5 6 0 -2.465055 -0.893990 -1.262012 6 7 0 -2.231677 0.176561 -0.400604 7 6 0 -3.171191 0.714587 0.461407 8 8 0 -2.917380 1.677637 1.120089 9 7 0 -4.399775 0.082479 0.542606 10 6 0 -4.712898 -0.952832 -0.335153 11 6 0 -3.816243 -1.432364 -1.189998 12 1 0 -4.534054 0.904092 2.409798 13 1 0 -5.494096 2.568658 0.933207 14 1 0 -6.667704 2.097801 2.143052 15 6 0 -0.958167 0.820395 -0.465115 16 6 0 -6.107362 -1.582443 -0.402682 17 1 0 -4.052719 -2.208244 -1.884242 18 1 0 -6.821399 1.491540 0.494431 19 1 0 -6.802327 -0.263252 2.443147 20 9 0 -7.072703 -0.698316 -0.244477 21 9 0 -6.270498 -2.552734 0.463252 22 9 0 -6.288783 -2.113909 -1.600483 23 6 0 0.109902 0.372206 0.275622 24 6 0 1.363756 0.970959 0.180993 25 6 0 1.500176 2.073587 -0.651224 26 6 0 0.432523 2.554114 -1.389436 27 6 0 -0.777289 1.910703 -1.292896 28 1 0 -0.018430 -0.459370 0.940966 29 6 0 2.426545 0.362523 1.060599 30 17 0 2.994391 2.963681 -0.757067 31 1 0 0.532574 3.414777 -2.020206 32 9 0 -1.795129 2.350828 -2.006913 33 7 0 3.626360 0.088996 0.448698 34 8 0 2.185505 0.049954 2.181773 35 1 0 3.819768 0.456652 -0.456127 36 16 0 4.955725 -0.553068 1.257627 37 7 0 5.982212 -0.694469 0.014492 38 8 0 4.579802 -1.842201 1.721949 39 8 0 5.446468 0.430174 2.160579 40 6 0 7.016542 0.314022 -0.213240 41 6 0 5.947311 -1.923561 -0.812632 42 1 0 7.962408 -0.176182 -0.398065 43 1 0 7.120515 0.935565 0.659092 44 1 0 6.774597 0.936278 -1.067837 45 6 0 7.013695 -2.924652 -0.371628 46 6 0 6.054487 -1.569687 -2.295064 47 1 0 4.979289 -2.370664 -0.645967 48 1 0 6.931678 -3.835773 -0.955636 49 1 0 6.885051 -3.175909 0.673318 50 1 0 8.015487 -2.532845 -0.514448 51 1 0 5.926624 -2.466621 -2.891145 52 1 0 7.021299 -1.145061 -2.544936 53 1 0 5.285788 -0.861352 -2.585757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2293974 0.0426911 0.0409389 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.9640535564 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999368 0.035545 -0.000911 0.000582 Ang= 4.08 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34783020 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 -0.000400947 -0.001127273 0.000568256 2 6 0.000587943 -0.000004416 -0.000489046 3 8 0.001385999 -0.000016280 -0.001890944 4 8 0.001002536 -0.000190037 0.001422030 5 6 -0.002016713 0.000392539 -0.003757037 6 7 -0.000329358 0.000743761 0.001266991 7 6 0.000044884 -0.000014912 0.000394604 8 8 0.000426210 0.000092955 -0.000038045 9 7 -0.000577910 0.000595317 0.000843743 10 6 0.000329183 -0.000142921 -0.000398103 11 6 0.000686105 -0.000034855 0.001261951 12 1 -0.000651226 0.000144408 0.000103883 13 1 -0.000059629 0.000024763 0.000082043 14 1 -0.000161382 0.000032492 0.000001532 15 6 0.000421398 -0.000493381 -0.000141183 16 6 -0.000595412 -0.000372087 0.000293784 17 1 -0.000064964 -0.000013059 0.000166257 18 1 0.000187318 0.000183846 -0.000103522 19 1 -0.000912357 -0.000068426 0.001375986 20 9 0.000240488 -0.000251742 0.000338556 21 9 0.000340257 0.000485604 -0.000527888 22 9 0.000606053 0.000725645 -0.000667917 23 6 -0.000204832 0.000198360 0.000827273 24 6 0.001081136 -0.001075163 -0.000991691 25 6 0.001021494 -0.000473433 -0.000680007 26 6 -0.000285030 0.000344047 -0.000043786 27 6 -0.000664567 -0.000375631 0.000438057 28 1 0.000005423 0.000227544 0.000023699 29 6 -0.001350805 -0.001537937 -0.000067882 30 17 -0.000145331 0.000545899 0.000897425 31 1 -0.000017919 -0.000102633 0.000035582 32 9 0.000137198 -0.000231965 -0.000216016 33 7 -0.000450000 -0.000007443 0.000211851 34 8 0.000050924 0.001247755 0.000429169 35 1 0.000340825 -0.000113996 -0.000444747 36 16 0.001197430 -0.001197836 -0.000499299 37 7 -0.000066152 -0.000158015 -0.002328411 38 8 0.000678004 0.002512381 0.000999482 39 8 -0.001917383 0.000341972 0.000711116 40 6 -0.000076772 -0.000435655 0.000543666 41 6 0.000850021 0.000085054 0.000185986 42 1 -0.000211140 -0.000030497 -0.000382737 43 1 0.000157691 -0.000380350 -0.000182215 44 1 0.000113831 0.000281546 -0.000169196 45 6 0.000330682 0.000044760 0.000050000 46 6 -0.000480164 0.000207334 -0.000086347 47 1 -0.000556687 -0.000115545 0.000026034 48 1 -0.000036661 -0.000163170 0.000106766 49 1 -0.000023832 -0.000029124 0.000082928 50 1 0.000231203 0.000250843 -0.000054073 51 1 0.000122383 -0.000037813 0.000049816 52 1 -0.000294472 -0.000489944 0.000083568 53 1 -0.000024970 -0.000023286 0.000338058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757037 RMS 0.000711679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423187 RMS 0.000499617 Search for a local minimum. Step number 20 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 DE= -4.96D-04 DEPred=-6.02D-04 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 2.0057D+00 1.0472D+00 Trust test= 8.23D-01 RLast= 3.49D-01 DXMaxT set to 1.19D+00 ITU= 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00205 0.00230 0.00230 0.00265 Eigenvalues --- 0.00417 0.00520 0.00561 0.00617 0.00781 Eigenvalues --- 0.00878 0.00881 0.01095 0.01155 0.01201 Eigenvalues --- 0.01301 0.01360 0.01425 0.01570 0.01621 Eigenvalues --- 0.01677 0.01787 0.01907 0.02003 0.02078 Eigenvalues --- 0.02113 0.02278 0.02454 0.02538 0.02682 Eigenvalues --- 0.03548 0.04122 0.04180 0.04701 0.05165 Eigenvalues --- 0.05302 0.05349 0.05358 0.05504 0.05580 Eigenvalues --- 0.05586 0.05675 0.05812 0.05848 0.06284 Eigenvalues --- 0.07112 0.07395 0.08638 0.11074 0.11112 Eigenvalues --- 0.11235 0.11464 0.15635 0.15776 0.15868 Eigenvalues --- 0.15918 0.15968 0.15973 0.15994 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16016 0.16066 0.16167 0.16200 0.17596 Eigenvalues --- 0.18004 0.18156 0.18437 0.18625 0.21790 Eigenvalues --- 0.22557 0.22936 0.23423 0.23502 0.24118 Eigenvalues --- 0.24334 0.24557 0.24812 0.24888 0.24922 Eigenvalues --- 0.24972 0.24978 0.25001 0.25009 0.25061 Eigenvalues --- 0.25205 0.25280 0.26001 0.26194 0.27515 Eigenvalues --- 0.27781 0.27877 0.28163 0.28991 0.29077 Eigenvalues --- 0.29689 0.30732 0.32135 0.32856 0.32912 Eigenvalues --- 0.33404 0.33604 0.33692 0.33721 0.33760 Eigenvalues --- 0.33772 0.33792 0.33805 0.33819 0.33838 Eigenvalues --- 0.33871 0.33926 0.33994 0.34000 0.34218 Eigenvalues --- 0.34335 0.34674 0.34894 0.35316 0.36688 Eigenvalues --- 0.37269 0.37481 0.38578 0.39002 0.39416 Eigenvalues --- 0.40602 0.41183 0.42397 0.42935 0.45507 Eigenvalues --- 0.47083 0.48850 0.49311 0.49709 0.50322 Eigenvalues --- 0.52811 0.54772 0.55164 0.57025 0.57542 Eigenvalues --- 0.59127 0.71307 0.73869 0.75328 0.88260 Eigenvalues --- 0.88867 0.89813 0.92896 RFO step: Lambda=-6.79582206D-04 EMin= 1.03566024D-03 Quartic linear search produced a step of -0.08235. Iteration 1 RMS(Cart)= 0.10348848 RMS(Int)= 0.00289003 Iteration 2 RMS(Cart)= 0.00438686 RMS(Int)= 0.00002521 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00002380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87371 0.00003 -0.00010 0.00044 0.00034 2.87405 R2 2.61836 -0.00001 0.00012 -0.00190 -0.00178 2.61658 R3 2.81379 0.00064 -0.00025 0.00485 0.00460 2.81839 R4 2.03179 -0.00027 0.00002 -0.00091 -0.00088 2.03091 R5 2.04399 0.00001 0.00002 -0.00033 -0.00031 2.04368 R6 2.05403 -0.00013 0.00001 -0.00042 -0.00041 2.05362 R7 2.04205 -0.00023 0.00001 0.00053 0.00054 2.04259 R8 1.78932 -0.00022 0.00004 -0.00087 -0.00083 1.78849 R9 2.25165 -0.00057 -0.00001 -0.00016 -0.00017 2.25148 R10 2.63382 -0.00032 -0.00003 0.00022 0.00019 2.63402 R11 2.75196 0.00015 0.00003 0.00041 0.00045 2.75241 R12 2.61522 0.00025 0.00013 -0.00030 -0.00017 2.61505 R13 2.69941 -0.00110 -0.00010 -0.00139 -0.00148 2.69792 R14 2.25642 0.00042 0.00006 -0.00015 -0.00009 2.25633 R15 2.61546 -0.00023 0.00008 -0.00151 -0.00143 2.61403 R16 2.63234 -0.00107 -0.00023 -0.00200 -0.00223 2.63010 R17 2.51035 0.00014 0.00006 -0.00047 -0.00041 2.50995 R18 2.89412 -0.00084 0.00005 -0.00312 -0.00307 2.89105 R19 2.01757 0.00014 -0.00003 0.00043 0.00040 2.01797 R20 2.59818 -0.00009 -0.00002 0.00118 0.00116 2.59933 R21 2.60940 -0.00085 0.00011 -0.00288 -0.00277 2.60664 R22 2.49171 0.00043 -0.00002 0.00199 0.00197 2.49368 R23 2.47685 -0.00002 0.00000 0.00006 0.00007 2.47692 R24 2.49994 -0.00088 0.00003 -0.00112 -0.00109 2.49885 R25 2.63182 -0.00015 0.00003 -0.00153 -0.00150 2.63032 R26 2.02710 -0.00014 -0.00000 -0.00006 -0.00007 2.02703 R27 2.62324 0.00100 -0.00004 0.00054 0.00050 2.62374 R28 2.84930 0.00087 -0.00011 0.00287 0.00276 2.85207 R29 2.61558 0.00013 -0.00001 0.00014 0.00013 2.61571 R30 3.29276 0.00034 0.00008 -0.00192 -0.00184 3.29093 R31 2.59584 -0.00009 0.00001 0.00031 0.00032 2.59617 R32 2.02529 -0.00004 -0.00001 0.00011 0.00010 2.02539 R33 2.49238 -0.00005 -0.00002 0.00076 0.00075 2.49313 R34 2.59712 0.00052 -0.00023 0.00419 0.00396 2.60108 R35 2.24618 -0.00104 0.00007 -0.00216 -0.00209 2.24408 R36 1.88148 -0.00044 -0.00004 0.00043 0.00039 1.88186 R37 3.18116 0.00073 0.00013 -0.00150 -0.00138 3.17978 R38 3.05824 -0.00151 -0.00024 0.00311 0.00287 3.06111 R39 2.68499 -0.00242 -0.00013 -0.00091 -0.00104 2.68395 R40 2.68774 -0.00177 -0.00014 -0.00000 -0.00014 2.68760 R41 2.76363 -0.00052 -0.00009 0.00060 0.00051 2.76414 R42 2.80038 0.00015 0.00008 0.00035 0.00043 2.80081 R43 2.04329 0.00023 -0.00007 0.00129 0.00122 2.04451 R44 2.03362 0.00023 0.00005 -0.00011 -0.00006 2.03356 R45 2.04935 -0.00006 0.00003 -0.00054 -0.00051 2.04884 R46 2.88692 -0.00041 -0.00007 0.00016 0.00009 2.88701 R47 2.88722 0.00029 0.00006 -0.00007 -0.00001 2.88721 R48 2.03946 0.00020 0.00007 -0.00050 -0.00043 2.03902 R49 2.05097 0.00009 0.00000 0.00009 0.00009 2.05106 R50 2.04544 -0.00006 0.00002 -0.00026 -0.00025 2.04519 R51 2.05059 0.00028 0.00001 0.00026 0.00028 2.05087 R52 2.04942 -0.00009 0.00000 -0.00010 -0.00010 2.04932 R53 2.05056 -0.00052 -0.00001 -0.00040 -0.00042 2.05015 R54 2.05028 0.00022 -0.00000 0.00010 0.00010 2.05038 A1 1.99549 0.00005 -0.00024 0.00192 0.00168 1.99717 A2 1.96516 0.00019 -0.00003 -0.00191 -0.00196 1.96321 A3 1.89858 -0.00015 0.00016 -0.00023 -0.00007 1.89851 A4 1.86221 0.00013 -0.00048 0.00808 0.00759 1.86980 A5 1.90891 -0.00005 0.00035 -0.00508 -0.00472 1.90419 A6 1.82538 -0.00019 0.00029 -0.00337 -0.00308 1.82230 A7 1.91088 -0.00002 -0.00001 0.00054 0.00052 1.91141 A8 1.90600 -0.00014 0.00001 -0.00055 -0.00054 1.90546 A9 1.95732 0.00020 -0.00007 0.00001 -0.00006 1.95726 A10 1.87816 0.00009 0.00004 0.00075 0.00079 1.87895 A11 1.90954 -0.00012 0.00012 -0.00241 -0.00229 1.90725 A12 1.90023 -0.00001 -0.00008 0.00170 0.00162 1.90185 A13 1.93167 0.00030 -0.00017 0.00469 0.00452 1.93619 A14 2.12171 0.00032 -0.00005 0.00135 0.00125 2.12296 A15 2.16958 0.00022 0.00008 -0.00074 -0.00071 2.16887 A16 1.99189 -0.00054 -0.00007 -0.00056 -0.00068 1.99121 A17 2.17719 0.00037 0.00005 0.00038 0.00043 2.17762 A18 2.05733 0.00043 0.00003 0.00159 0.00162 2.05895 A19 2.04670 -0.00080 -0.00008 -0.00169 -0.00178 2.04492 A20 2.10931 0.00008 0.00010 -0.00029 -0.00019 2.10912 A21 2.05061 -0.00009 -0.00013 -0.00009 -0.00024 2.05038 A22 2.12314 0.00001 -0.00000 0.00026 0.00024 2.12338 A23 1.97608 0.00050 0.00037 0.00113 0.00151 1.97759 A24 2.20880 -0.00036 -0.00038 -0.00094 -0.00131 2.20749 A25 2.09672 -0.00014 0.00003 -0.00016 -0.00013 2.09659 A26 2.12006 0.00038 0.00001 0.00145 0.00145 2.12151 A27 2.13887 -0.00017 -0.00043 -0.00124 -0.00166 2.13721 A28 2.02395 -0.00021 0.00042 -0.00017 0.00025 2.02420 A29 2.12309 0.00001 -0.00000 -0.00121 -0.00122 2.12187 A30 2.02864 0.00001 -0.00006 0.00086 0.00080 2.02944 A31 2.13089 -0.00001 0.00007 0.00047 0.00054 2.13143 A32 2.11918 0.00032 0.00002 0.00150 0.00153 2.12071 A33 2.09410 -0.00069 -0.00004 -0.00240 -0.00244 2.09166 A34 2.06987 0.00037 0.00001 0.00090 0.00091 2.07077 A35 1.96672 0.00066 -0.00008 -0.00143 -0.00151 1.96521 A36 1.96984 -0.00108 -0.00024 -0.00049 -0.00073 1.96910 A37 1.90704 -0.00116 -0.00004 0.00013 0.00008 1.90713 A38 1.90286 0.00034 0.00017 -0.00225 -0.00209 1.90077 A39 1.85210 0.00031 0.00006 0.00199 0.00205 1.85415 A40 1.85846 0.00103 0.00016 0.00246 0.00263 1.86109 A41 2.12074 0.00037 0.00011 -0.00259 -0.00249 2.11825 A42 2.08741 -0.00001 0.00004 -0.00025 -0.00021 2.08720 A43 2.07503 -0.00035 -0.00015 0.00283 0.00268 2.07771 A44 2.06088 -0.00069 -0.00013 0.00250 0.00236 2.06324 A45 2.00586 0.00006 -0.00066 0.01514 0.01449 2.02035 A46 2.21555 0.00064 0.00084 -0.01789 -0.01704 2.19851 A47 2.11731 -0.00003 0.00010 -0.00139 -0.00130 2.11601 A48 2.12521 0.00127 0.00020 -0.00475 -0.00454 2.12067 A49 2.03950 -0.00120 -0.00022 0.00623 0.00602 2.04552 A50 2.07061 0.00024 0.00005 -0.00096 -0.00091 2.06970 A51 2.11846 -0.00002 -0.00004 0.00138 0.00135 2.11981 A52 2.09408 -0.00022 -0.00001 -0.00042 -0.00043 2.09365 A53 2.12626 -0.00025 -0.00012 0.00128 0.00115 2.12742 A54 2.07938 -0.00013 0.00004 -0.00135 -0.00130 2.07808 A55 2.07753 0.00038 0.00008 0.00006 0.00013 2.07767 A56 2.02187 0.00113 0.00076 -0.01427 -0.01354 2.00833 A57 2.10999 0.00014 -0.00038 0.01109 0.01068 2.12068 A58 2.14679 -0.00121 -0.00020 0.00453 0.00430 2.15109 A59 2.09523 0.00012 0.00020 -0.00640 -0.00621 2.08902 A60 2.15481 -0.00034 -0.00036 0.00676 0.00639 2.16120 A61 2.00881 0.00015 0.00019 -0.00206 -0.00187 2.00694 A62 1.73665 0.00209 0.00063 -0.00117 -0.00054 1.73611 A63 1.86937 0.00032 -0.00016 0.00400 0.00383 1.87320 A64 1.89006 0.00034 -0.00005 0.00315 0.00310 1.89317 A65 1.91726 -0.00166 -0.00018 -0.00225 -0.00244 1.91482 A66 1.90627 -0.00119 -0.00027 -0.00004 -0.00031 1.90596 A67 2.10720 0.00053 0.00015 -0.00309 -0.00296 2.10424 A68 2.10362 -0.00070 -0.00022 -0.00029 -0.00071 2.10290 A69 2.07862 -0.00011 -0.00027 0.00213 0.00165 2.08027 A70 2.09635 0.00080 0.00055 -0.00520 -0.00484 2.09151 A71 1.90994 -0.00033 -0.00037 0.00527 0.00491 1.91485 A72 1.91813 -0.00067 -0.00012 -0.00195 -0.00208 1.91605 A73 1.93971 0.00073 0.00045 -0.00373 -0.00328 1.93643 A74 1.89219 0.00020 0.00002 -0.00099 -0.00096 1.89123 A75 1.89715 0.00006 -0.00000 0.00147 0.00147 1.89862 A76 1.90598 -0.00000 0.00001 0.00002 0.00002 1.90600 A77 1.94544 -0.00088 -0.00043 0.00383 0.00340 1.94884 A78 1.92602 0.00116 0.00058 -0.00128 -0.00070 1.92533 A79 1.85306 0.00011 -0.00005 0.00140 0.00135 1.85441 A80 1.96373 -0.00022 0.00011 -0.00375 -0.00364 1.96010 A81 1.88604 0.00026 0.00004 -0.00168 -0.00165 1.88439 A82 1.88463 -0.00042 -0.00027 0.00173 0.00145 1.88609 A83 1.91987 -0.00016 0.00017 -0.00409 -0.00392 1.91596 A84 1.92606 -0.00001 -0.00012 0.00252 0.00240 1.92846 A85 1.94962 -0.00014 -0.00018 0.00239 0.00221 1.95183 A86 1.89191 0.00005 0.00006 -0.00115 -0.00108 1.89083 A87 1.87765 0.00021 0.00014 -0.00128 -0.00114 1.87651 A88 1.89716 0.00006 -0.00006 0.00146 0.00139 1.89855 A89 1.91078 -0.00007 -0.00010 0.00065 0.00055 1.91133 A90 1.95688 0.00012 0.00012 -0.00136 -0.00124 1.95564 A91 1.94065 0.00032 0.00012 -0.00020 -0.00009 1.94056 A92 1.87771 -0.00011 0.00002 -0.00117 -0.00115 1.87656 A93 1.88510 -0.00019 -0.00007 0.00001 -0.00006 1.88504 A94 1.89029 -0.00010 -0.00009 0.00209 0.00200 1.89229 D1 3.11384 -0.00016 0.00068 -0.00758 -0.00690 3.10694 D2 1.06155 -0.00018 0.00063 -0.00847 -0.00784 1.05371 D3 -1.04633 -0.00020 0.00078 -0.01025 -0.00947 -1.05580 D4 -1.04027 0.00020 -0.00017 0.00324 0.00306 -1.03720 D5 -3.09256 0.00018 -0.00022 0.00234 0.00212 -3.09043 D6 1.08275 0.00016 -0.00008 0.00056 0.00049 1.08323 D7 0.97463 -0.00002 0.00026 -0.00214 -0.00188 0.97275 D8 -1.07766 -0.00003 0.00022 -0.00304 -0.00282 -1.08048 D9 3.09764 -0.00006 0.00036 -0.00481 -0.00445 3.09319 D10 -0.34791 0.00110 -0.00973 0.20602 0.19631 -0.15161 D11 -2.53240 0.00073 -0.00916 0.20100 0.19183 -2.34057 D12 1.78567 0.00090 -0.00942 0.20323 0.19382 1.97949 D13 1.56111 -0.00039 0.00080 -0.01754 -0.01674 1.54437 D14 -1.64131 -0.00044 0.00140 -0.01693 -0.01553 -1.65684 D15 -2.51926 -0.00011 0.00012 -0.01043 -0.01031 -2.52957 D16 0.56151 -0.00015 0.00072 -0.00982 -0.00910 0.55241 D17 -0.49742 -0.00019 0.00044 -0.01422 -0.01378 -0.51120 D18 2.58334 -0.00024 0.00104 -0.01361 -0.01257 2.57077 D19 -3.14079 -0.00081 -0.00206 -0.00477 -0.00683 3.13556 D20 0.07009 -0.00075 -0.00209 -0.00957 -0.01167 0.05842 D21 -0.00228 0.00044 0.00069 0.01275 0.01344 0.01117 D22 -3.07458 0.00051 0.00066 0.00795 0.00861 -3.06597 D23 3.10118 0.00071 0.00189 0.00530 0.00718 3.10836 D24 -0.07584 0.00085 0.00213 0.00911 0.01123 -0.06461 D25 -0.03723 -0.00058 -0.00094 -0.01278 -0.01371 -0.05095 D26 3.06892 -0.00044 -0.00070 -0.00897 -0.00966 3.05926 D27 -3.07301 -0.00006 -0.00126 -0.01488 -0.01614 -3.08914 D28 0.08553 -0.00012 0.00021 -0.00684 -0.00663 0.07889 D29 -0.00032 -0.00008 -0.00123 -0.00998 -0.01121 -0.01153 D30 -3.12497 -0.00014 0.00024 -0.00194 -0.00171 -3.12668 D31 -1.52958 0.00019 0.00095 0.02185 0.02279 -1.50679 D32 1.60249 0.00014 0.00070 0.02135 0.02206 1.62454 D33 1.67605 0.00021 0.00092 0.01734 0.01825 1.69431 D34 -1.47506 0.00016 0.00067 0.01685 0.01752 -1.45754 D35 2.95364 -0.00015 -0.00039 0.00053 0.00013 2.95378 D36 -0.13146 -0.00010 -0.00094 -0.00000 -0.00094 -0.13240 D37 -0.17087 -0.00021 0.00108 0.00864 0.00972 -0.16114 D38 3.02722 -0.00016 0.00054 0.00811 0.00865 3.03587 D39 -2.97937 0.00001 0.00006 -0.00111 -0.00105 -2.98042 D40 0.18969 -0.00010 0.00000 -0.00281 -0.00281 0.18688 D41 0.09758 -0.00002 0.00071 -0.00042 0.00028 0.09787 D42 -3.01654 -0.00012 0.00065 -0.00212 -0.00148 -3.01802 D43 -0.00940 0.00039 0.00029 0.00725 0.00754 -0.00186 D44 -3.11347 0.00024 0.00003 0.00321 0.00325 -3.11023 D45 3.10644 0.00049 0.00033 0.00883 0.00916 3.11560 D46 0.00237 0.00034 0.00008 0.00479 0.00487 0.00723 D47 0.65478 0.00026 0.00056 -0.00588 -0.00531 0.64946 D48 -1.51005 0.00013 0.00059 -0.00134 -0.00075 -1.51080 D49 2.70902 0.00029 0.00056 -0.00420 -0.00364 2.70539 D50 -2.46076 0.00015 0.00051 -0.00752 -0.00700 -2.46776 D51 1.65760 0.00003 0.00053 -0.00297 -0.00244 1.65516 D52 -0.40651 0.00019 0.00051 -0.00583 -0.00532 -0.41184 D53 3.10403 0.00011 0.00030 -0.00206 -0.00177 3.10226 D54 -0.03393 0.00012 -0.00003 0.00147 0.00143 -0.03250 D55 -0.02817 0.00017 0.00054 -0.00156 -0.00102 -0.02919 D56 3.11706 0.00018 0.00022 0.00197 0.00217 3.11923 D57 -3.13572 -0.00007 0.00022 -0.00364 -0.00342 -3.13914 D58 0.01089 0.00009 0.00020 -0.00073 -0.00053 0.01036 D59 -0.00338 -0.00012 -0.00003 -0.00411 -0.00414 -0.00751 D60 -3.13996 0.00004 -0.00004 -0.00120 -0.00124 -3.14120 D61 0.04049 -0.00007 -0.00088 0.00920 0.00832 0.04881 D62 3.13983 0.00028 0.00061 0.00288 0.00346 -3.13990 D63 -3.10471 -0.00008 -0.00056 0.00568 0.00513 -3.09958 D64 -0.00537 0.00027 0.00093 -0.00063 0.00027 -0.00510 D65 -0.02206 -0.00011 0.00072 -0.01152 -0.01080 -0.03285 D66 3.06595 0.00060 0.00288 -0.00914 -0.00628 3.05967 D67 -3.11570 -0.00049 -0.00095 -0.00534 -0.00631 -3.12202 D68 -0.02770 0.00021 0.00121 -0.00296 -0.00179 -0.02949 D69 2.30520 0.00028 0.00917 -0.08643 -0.07725 2.22795 D70 -0.73722 -0.00037 0.00672 -0.10137 -0.09467 -0.83188 D71 -0.88303 0.00064 0.01080 -0.09271 -0.08190 -0.96493 D72 2.35773 -0.00001 0.00835 -0.10765 -0.09932 2.25841 D73 -0.00786 0.00018 -0.00024 0.00612 0.00587 -0.00199 D74 3.12424 0.00021 -0.00009 0.00641 0.00632 3.13057 D75 -3.09838 -0.00057 -0.00229 0.00416 0.00184 -3.09655 D76 0.03372 -0.00054 -0.00215 0.00445 0.00229 0.03601 D77 0.02107 -0.00006 -0.00013 0.00190 0.00177 0.02284 D78 -3.12553 -0.00022 -0.00011 -0.00102 -0.00113 -3.12666 D79 -3.11117 -0.00009 -0.00027 0.00160 0.00132 -3.10985 D80 0.02542 -0.00025 -0.00026 -0.00131 -0.00158 0.02384 D81 0.21834 -0.00023 -0.00120 -0.00532 -0.00650 0.21184 D82 3.11296 -0.00056 -0.00103 -0.01411 -0.01512 3.09784 D83 -3.02473 0.00052 0.00130 0.01034 0.01163 -3.01311 D84 -0.13011 0.00019 0.00147 0.00155 0.00301 -0.12710 D85 3.10020 0.00000 -0.00015 -0.00275 -0.00290 3.09730 D86 1.10503 0.00086 -0.00016 -0.00110 -0.00125 1.10378 D87 -1.19313 -0.00029 -0.00019 -0.00227 -0.00246 -1.19559 D88 -0.27725 -0.00031 0.00002 -0.01180 -0.01178 -0.28903 D89 -2.27242 0.00055 0.00001 -0.01014 -0.01013 -2.28254 D90 1.71261 -0.00060 -0.00002 -0.01131 -0.01134 1.70127 D91 1.73254 0.00011 -0.00074 0.01826 0.01755 1.75009 D92 -1.51188 0.00002 -0.00005 -0.01955 -0.01963 -1.53151 D93 -2.59273 0.00087 -0.00069 0.02143 0.02077 -2.57196 D94 0.44603 0.00078 0.00000 -0.01638 -0.01641 0.42962 D95 -0.24474 -0.00082 -0.00087 0.01530 0.01446 -0.23029 D96 2.79402 -0.00091 -0.00018 -0.02251 -0.02272 2.77130 D97 2.32599 -0.00042 0.00324 -0.08626 -0.08299 2.24300 D98 0.25003 -0.00006 0.00351 -0.08708 -0.08354 0.16649 D99 -1.86180 -0.00009 0.00328 -0.08336 -0.08005 -1.94185 D100 -0.71173 -0.00027 0.00259 -0.04851 -0.04595 -0.75768 D101 -2.78769 0.00008 0.00285 -0.04933 -0.04650 -2.83419 D102 1.38367 0.00006 0.00263 -0.04560 -0.04301 1.34066 D103 -1.69447 -0.00012 -0.00364 -0.00441 -0.00806 -1.70253 D104 2.39340 -0.00005 -0.00390 -0.00140 -0.00531 2.38809 D105 0.35537 -0.00021 -0.00385 -0.00357 -0.00743 0.34794 D106 1.34473 -0.00030 -0.00299 -0.04177 -0.04476 1.29998 D107 -0.85058 -0.00023 -0.00326 -0.03875 -0.04200 -0.89259 D108 -2.88862 -0.00039 -0.00320 -0.04093 -0.04412 -2.93274 D109 3.08752 -0.00032 0.00157 -0.01905 -0.01748 3.07004 D110 1.00086 -0.00026 0.00146 -0.01663 -0.01516 0.98569 D111 -1.11179 -0.00024 0.00174 -0.02183 -0.02009 -1.13188 D112 -1.02135 0.00037 0.00210 -0.02064 -0.01855 -1.03990 D113 -3.10801 0.00042 0.00199 -0.01822 -0.01624 -3.12425 D114 1.06253 0.00044 0.00227 -0.02342 -0.02116 1.04137 D115 1.05773 -0.00011 0.00185 -0.02187 -0.02002 1.03772 D116 -1.02893 -0.00006 0.00174 -0.01945 -0.01770 -1.04664 D117 -3.14158 -0.00004 0.00202 -0.02464 -0.02263 3.11898 D118 -3.04207 -0.00028 0.00096 -0.00512 -0.00416 -3.04624 D119 1.15856 -0.00018 0.00093 -0.00323 -0.00230 1.15627 D120 -0.96052 -0.00036 0.00088 -0.00482 -0.00394 -0.96446 D121 1.05615 0.00015 0.00099 -0.00637 -0.00539 1.05077 D122 -1.02639 0.00025 0.00096 -0.00448 -0.00352 -1.02991 D123 3.13771 0.00007 0.00091 -0.00607 -0.00516 3.13255 D124 -1.02375 0.00024 0.00105 -0.00316 -0.00211 -1.02585 D125 -3.10629 0.00034 0.00102 -0.00127 -0.00024 -3.10653 D126 1.05781 0.00015 0.00097 -0.00286 -0.00188 1.05593 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.421113 0.001800 NO RMS Displacement 0.103832 0.001200 NO Predicted change in Energy=-4.157290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.263186 0.668946 1.600421 2 6 0 -6.127406 1.819623 1.108345 3 8 0 -5.972664 -0.387127 2.146829 4 8 0 -1.555859 -1.438702 -1.847352 5 6 0 -2.421165 -0.981553 -1.167819 6 7 0 -2.214749 0.154911 -0.387630 7 6 0 -3.173308 0.743566 0.418361 8 8 0 -2.936012 1.748757 1.017461 9 7 0 -4.396387 0.106250 0.525063 10 6 0 -4.685023 -0.990968 -0.281091 11 6 0 -3.771325 -1.521714 -1.085824 12 1 0 -4.571591 1.044202 2.332462 13 1 0 -5.494420 2.611374 0.731476 14 1 0 -6.696009 2.221213 1.942850 15 6 0 -0.948596 0.808310 -0.478146 16 6 0 -6.071026 -1.637353 -0.322410 17 1 0 -3.990771 -2.345615 -1.728757 18 1 0 -6.813266 1.510997 0.332024 19 1 0 -6.887085 -0.164484 2.246789 20 9 0 -7.046026 -0.752547 -0.233859 21 9 0 -6.236208 -2.545865 0.607821 22 9 0 -6.232288 -2.250271 -1.482967 23 6 0 0.119625 0.416071 0.294559 24 6 0 1.365370 1.024545 0.170963 25 6 0 1.492739 2.085220 -0.715862 26 6 0 0.424742 2.506756 -1.488922 27 6 0 -0.775789 1.850375 -1.365225 28 1 0 -0.003533 -0.378918 1.004078 29 6 0 2.447650 0.493520 1.078993 30 17 0 2.977232 2.985744 -0.850403 31 1 0 0.516394 3.331476 -2.167281 32 9 0 -1.794999 2.233663 -2.110121 33 7 0 3.613198 0.127340 0.444981 34 8 0 2.258402 0.328808 2.239705 35 1 0 3.761033 0.388013 -0.504699 36 16 0 4.980561 -0.433852 1.249191 37 7 0 5.931121 -0.743535 -0.025372 38 8 0 4.625283 -1.651176 1.888812 39 8 0 5.536213 0.640705 1.997040 40 6 0 6.974648 0.202390 -0.420113 41 6 0 5.854677 -2.071879 -0.678331 42 1 0 7.918769 -0.316463 -0.519849 43 1 0 7.083028 0.961187 0.335202 44 1 0 6.733316 0.673109 -1.366513 45 6 0 6.957531 -3.006982 -0.185091 46 6 0 5.862511 -1.916983 -2.198283 47 1 0 4.905228 -2.495812 -0.390098 48 1 0 6.830107 -3.990208 -0.626759 49 1 0 6.914293 -3.109125 0.891479 50 1 0 7.943899 -2.649509 -0.462774 51 1 0 5.709309 -2.885328 -2.661833 52 1 0 6.806516 -1.526027 -2.562972 53 1 0 5.067345 -1.257139 -2.529294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262411 0.0430531 0.0410424 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4208.5381425873 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999453 0.033045 -0.000923 0.000045 Ang= 3.79 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34835835 A.U. after 14 cycles NFock= 14 Conv=0.26D-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 -0.000799303 -0.001492087 0.000794657 2 6 0.000654978 -0.000002234 -0.000910271 3 8 0.003007762 0.000190138 -0.002870103 4 8 0.000422373 -0.000070176 0.000048515 5 6 -0.000346499 0.000513634 -0.000223713 6 7 -0.000975207 0.000475743 0.000506782 7 6 -0.000837551 -0.000541159 -0.001305766 8 8 0.001000367 0.000033303 0.000610448 9 7 -0.000425637 0.001011084 0.001792568 10 6 0.000457613 0.000188972 -0.000574102 11 6 -0.000081760 0.000136304 0.000197749 12 1 -0.000850499 -0.000259862 -0.000261481 13 1 -0.000157193 0.000067189 0.000090620 14 1 -0.000365746 -0.000011153 0.000014574 15 6 -0.000266389 -0.000655483 -0.000763444 16 6 -0.000691273 0.000449372 0.000201752 17 1 -0.000005014 0.000072875 -0.000029476 18 1 0.000052513 0.000045956 0.000065058 19 1 -0.001004268 -0.000003370 0.001489934 20 9 0.000110243 -0.000669157 0.001187327 21 9 0.000026161 0.000271302 -0.000168025 22 9 0.000832044 -0.000050017 -0.000739155 23 6 -0.000471167 0.000917592 0.000530512 24 6 0.001393083 -0.000861141 -0.001524529 25 6 0.000336487 -0.000800931 -0.000325860 26 6 -0.000170673 0.000500231 -0.000210495 27 6 0.000162201 0.000268668 0.001109668 28 1 -0.000165084 0.000042467 -0.000176377 29 6 0.000361712 0.000400131 0.000304978 30 17 -0.000284777 0.000491190 0.001002897 31 1 0.000094188 -0.000047095 -0.000094755 32 9 0.000134456 -0.000068004 -0.000121740 33 7 -0.000759824 -0.001126634 0.000147758 34 8 -0.000953123 0.000082981 0.000724967 35 1 0.000136567 0.000041400 -0.000387853 36 16 0.000199122 0.000644709 -0.001065192 37 7 0.000146938 0.000182783 -0.001869457 38 8 0.000426904 0.000834941 0.001179458 39 8 -0.001169154 -0.000073168 0.001080526 40 6 -0.000053382 -0.000487950 0.000379783 41 6 0.000958411 0.000209678 0.000309391 42 1 -0.000041706 -0.000199850 -0.000150645 43 1 0.000194843 -0.000161775 -0.000079166 44 1 0.000128247 0.000200086 -0.000240835 45 6 0.000064168 0.000038887 0.000100406 46 6 -0.000474879 -0.000033406 -0.000099323 47 1 -0.000190555 -0.000184172 0.000055246 48 1 -0.000041100 -0.000058327 -0.000028175 49 1 0.000097140 -0.000131162 -0.000072200 50 1 0.000252108 0.000016529 -0.000108334 51 1 0.000056025 -0.000143993 0.000066517 52 1 -0.000122447 -0.000309478 0.000132477 53 1 -0.000002445 0.000113640 0.000275905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007762 RMS 0.000659013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937600 RMS 0.000510812 Search for a local minimum. Step number 21 out of a maximum of 284 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 DE= -5.28D-04 DEPred=-4.16D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.0057D+00 1.3061D+00 Trust test= 1.27D+00 RLast= 4.35D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00056 0.00216 0.00230 0.00231 0.00267 Eigenvalues --- 0.00411 0.00520 0.00551 0.00611 0.00744 Eigenvalues --- 0.00832 0.00891 0.01083 0.01148 0.01200 Eigenvalues --- 0.01303 0.01351 0.01423 0.01550 0.01625 Eigenvalues --- 0.01684 0.01785 0.01916 0.02021 0.02089 Eigenvalues --- 0.02195 0.02269 0.02510 0.02591 0.02686 Eigenvalues --- 0.03609 0.03838 0.04337 0.04688 0.05140 Eigenvalues --- 0.05308 0.05348 0.05366 0.05583 0.05594 Eigenvalues --- 0.05632 0.05665 0.05791 0.06051 0.06352 Eigenvalues --- 0.07133 0.07352 0.08637 0.11067 0.11191 Eigenvalues --- 0.11260 0.11743 0.15616 0.15808 0.15849 Eigenvalues --- 0.15917 0.15969 0.15972 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16019 0.16064 0.16152 0.16201 0.17400 Eigenvalues --- 0.17841 0.18163 0.18520 0.18865 0.21997 Eigenvalues --- 0.22850 0.23020 0.23426 0.23484 0.24107 Eigenvalues --- 0.24400 0.24530 0.24785 0.24881 0.24921 Eigenvalues --- 0.24967 0.24994 0.25004 0.25064 0.25068 Eigenvalues --- 0.25130 0.25839 0.26045 0.26437 0.27509 Eigenvalues --- 0.27754 0.27890 0.28145 0.28617 0.29095 Eigenvalues --- 0.30279 0.30594 0.32232 0.32840 0.32903 Eigenvalues --- 0.33429 0.33591 0.33684 0.33709 0.33761 Eigenvalues --- 0.33773 0.33779 0.33811 0.33818 0.33855 Eigenvalues --- 0.33869 0.33932 0.33990 0.34028 0.34191 Eigenvalues --- 0.34488 0.34778 0.34849 0.35930 0.37043 Eigenvalues --- 0.37346 0.37460 0.38572 0.39006 0.39366 Eigenvalues --- 0.39854 0.41094 0.42439 0.42636 0.45810 Eigenvalues --- 0.47097 0.48868 0.49367 0.49724 0.50556 Eigenvalues --- 0.52750 0.54763 0.55177 0.57102 0.57521 Eigenvalues --- 0.59137 0.70714 0.71407 0.75307 0.88705 Eigenvalues --- 0.89353 0.92229 0.92933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-1.16143799D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.18384487 RMS(Int)= 0.04074754 Iteration 2 RMS(Cart)= 0.02385918 RMS(Int)= 0.01933471 Iteration 3 RMS(Cart)= 0.01824524 RMS(Int)= 0.00165041 Iteration 4 RMS(Cart)= 0.00168574 RMS(Int)= 0.00018080 Iteration 5 RMS(Cart)= 0.00000926 RMS(Int)= 0.00018072 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87405 -0.00037 0.00067 -0.00183 -0.00116 2.87289 R2 2.61658 -0.00076 -0.00356 -0.00399 -0.00755 2.60903 R3 2.81839 0.00188 0.00920 0.01017 0.01937 2.83776 R4 2.03091 -0.00025 -0.00176 -0.00109 -0.00285 2.02806 R5 2.04368 0.00000 -0.00062 -0.00021 -0.00083 2.04285 R6 2.05362 -0.00024 -0.00082 -0.00117 -0.00199 2.05163 R7 2.04259 0.00002 0.00108 0.00089 0.00197 2.04456 R8 1.78849 0.00005 -0.00165 0.00008 -0.00157 1.78692 R9 2.25148 -0.00032 -0.00034 -0.00013 -0.00047 2.25100 R10 2.63402 -0.00064 0.00039 -0.00143 -0.00104 2.63297 R11 2.75241 0.00002 0.00089 0.00023 0.00113 2.75354 R12 2.61505 0.00069 -0.00034 0.00226 0.00192 2.61697 R13 2.69792 -0.00036 -0.00297 0.00012 -0.00285 2.69508 R14 2.25633 0.00068 -0.00017 0.00097 0.00080 2.25713 R15 2.61403 -0.00008 -0.00286 -0.00122 -0.00408 2.60995 R16 2.63010 -0.00020 -0.00447 -0.00143 -0.00590 2.62420 R17 2.50995 0.00066 -0.00081 0.00133 0.00052 2.51046 R18 2.89105 0.00008 -0.00614 0.00019 -0.00595 2.88510 R19 2.01797 -0.00002 0.00079 -0.00030 0.00049 2.01846 R20 2.59933 -0.00016 0.00231 0.00051 0.00279 2.60212 R21 2.60664 0.00063 -0.00553 0.00468 -0.00088 2.60576 R22 2.49368 0.00084 0.00395 0.00368 0.00762 2.50131 R23 2.47692 -0.00004 0.00013 0.00029 0.00042 2.47734 R24 2.49885 -0.00111 -0.00219 -0.00275 -0.00494 2.49390 R25 2.63032 -0.00065 -0.00300 -0.00349 -0.00648 2.62383 R26 2.02703 0.00018 -0.00014 0.00071 0.00057 2.02760 R27 2.62374 0.00061 0.00099 -0.00027 0.00075 2.62449 R28 2.85207 -0.00040 0.00553 -0.00272 0.00281 2.85488 R29 2.61571 -0.00013 0.00026 -0.00067 -0.00039 2.61531 R30 3.29093 0.00021 -0.00368 -0.00090 -0.00458 3.28635 R31 2.59617 0.00004 0.00065 0.00062 0.00126 2.59743 R32 2.02539 -0.00004 0.00020 -0.00009 0.00011 2.02550 R33 2.49313 -0.00004 0.00149 0.00034 0.00183 2.49496 R34 2.60108 -0.00043 0.00792 0.00132 0.00924 2.61032 R35 2.24408 -0.00082 -0.00419 -0.00176 -0.00594 2.23814 R36 1.88186 -0.00031 0.00078 0.00024 0.00102 1.88288 R37 3.17978 0.00018 -0.00275 -0.00105 -0.00380 3.17598 R38 3.06111 -0.00178 0.00575 -0.00109 0.00466 3.06577 R39 2.68395 -0.00134 -0.00208 -0.00039 -0.00247 2.68149 R40 2.68760 -0.00147 -0.00029 -0.00065 -0.00093 2.68666 R41 2.76414 -0.00051 0.00102 -0.00089 0.00013 2.76426 R42 2.80081 -0.00034 0.00086 -0.00166 -0.00080 2.80001 R43 2.04451 -0.00006 0.00244 0.00037 0.00281 2.04732 R44 2.03356 0.00020 -0.00012 0.00036 0.00024 2.03380 R45 2.04884 -0.00016 -0.00102 -0.00078 -0.00180 2.04704 R46 2.88701 -0.00021 0.00019 0.00023 0.00041 2.88743 R47 2.88721 0.00031 -0.00001 0.00124 0.00123 2.88843 R48 2.03902 0.00021 -0.00086 -0.00003 -0.00090 2.03812 R49 2.05106 0.00005 0.00019 0.00015 0.00034 2.05140 R50 2.04519 0.00014 -0.00050 0.00066 0.00016 2.04535 R51 2.05087 0.00004 0.00055 -0.00010 0.00045 2.05132 R52 2.04932 -0.00000 -0.00019 0.00023 0.00003 2.04935 R53 2.05015 -0.00031 -0.00083 -0.00060 -0.00143 2.04871 R54 2.05038 0.00014 0.00020 0.00022 0.00042 2.05079 A1 1.99717 -0.00042 0.00336 -0.00059 0.00242 1.99960 A2 1.96321 -0.00056 -0.00391 -0.00026 -0.00452 1.95869 A3 1.89851 0.00036 -0.00015 -0.00187 -0.00215 1.89636 A4 1.86980 0.00158 0.01519 0.02361 0.03876 1.90856 A5 1.90419 -0.00072 -0.00945 -0.01734 -0.02666 1.87753 A6 1.82230 -0.00026 -0.00616 -0.00454 -0.01052 1.81178 A7 1.91141 -0.00007 0.00104 0.00019 0.00123 1.91264 A8 1.90546 -0.00025 -0.00107 -0.00251 -0.00359 1.90187 A9 1.95726 0.00012 -0.00011 0.00002 -0.00009 1.95717 A10 1.87895 0.00024 0.00158 0.00398 0.00555 1.88450 A11 1.90725 -0.00006 -0.00458 -0.00202 -0.00660 1.90066 A12 1.90185 0.00003 0.00324 0.00053 0.00376 1.90561 A13 1.93619 0.00010 0.00904 0.00216 0.01121 1.94740 A14 2.12296 -0.00004 0.00251 -0.00020 0.00217 2.12514 A15 2.16887 0.00042 -0.00142 0.00144 -0.00011 2.16876 A16 1.99121 -0.00039 -0.00136 -0.00066 -0.00216 1.98905 A17 2.17762 0.00020 0.00085 -0.00020 0.00062 2.17824 A18 2.05895 0.00001 0.00324 -0.00048 0.00275 2.06170 A19 2.04492 -0.00021 -0.00355 0.00055 -0.00301 2.04191 A20 2.10912 0.00013 -0.00039 0.00137 0.00097 2.11008 A21 2.05038 0.00030 -0.00047 0.00209 0.00157 2.05195 A22 2.12338 -0.00041 0.00049 -0.00299 -0.00252 2.12086 A23 1.97759 -0.00086 0.00301 -0.00380 -0.00079 1.97680 A24 2.20749 0.00132 -0.00262 0.00460 0.00197 2.20946 A25 2.09659 -0.00046 -0.00027 -0.00146 -0.00177 2.09483 A26 2.12151 0.00008 0.00290 0.00136 0.00424 2.12575 A27 2.13721 0.00074 -0.00332 -0.00092 -0.00424 2.13297 A28 2.02420 -0.00082 0.00050 -0.00035 0.00014 2.02434 A29 2.12187 0.00029 -0.00244 0.00054 -0.00191 2.11996 A30 2.02944 -0.00022 0.00161 -0.00119 0.00041 2.02986 A31 2.13143 -0.00007 0.00107 0.00055 0.00162 2.13305 A32 2.12071 -0.00004 0.00305 -0.00116 0.00190 2.12261 A33 2.09166 0.00002 -0.00488 0.00115 -0.00371 2.08795 A34 2.07077 0.00002 0.00182 -0.00003 0.00174 2.07251 A35 1.96521 0.00135 -0.00302 0.00360 0.00057 1.96578 A36 1.96910 -0.00062 -0.00147 -0.00070 -0.00218 1.96693 A37 1.90713 -0.00031 0.00017 0.00351 0.00367 1.91080 A38 1.90077 0.00009 -0.00417 -0.00192 -0.00611 1.89465 A39 1.85415 -0.00080 0.00410 -0.00481 -0.00071 1.85344 A40 1.86109 0.00022 0.00525 -0.00012 0.00513 1.86622 A41 2.11825 0.00042 -0.00498 -0.00077 -0.00576 2.11249 A42 2.08720 -0.00007 -0.00041 0.00005 -0.00036 2.08684 A43 2.07771 -0.00036 0.00536 0.00074 0.00610 2.08382 A44 2.06324 -0.00028 0.00471 0.00245 0.00717 2.07041 A45 2.02035 -0.00143 0.02898 0.00710 0.03603 2.05638 A46 2.19851 0.00173 -0.03407 -0.00850 -0.04264 2.15586 A47 2.11601 0.00006 -0.00260 0.00024 -0.00249 2.11352 A48 2.12067 0.00126 -0.00908 -0.00190 -0.01122 2.10946 A49 2.04552 -0.00129 0.01204 0.00284 0.01464 2.06016 A50 2.06970 0.00020 -0.00183 -0.00050 -0.00230 2.06740 A51 2.11981 -0.00012 0.00270 0.00026 0.00294 2.12274 A52 2.09365 -0.00008 -0.00087 0.00026 -0.00062 2.09302 A53 2.12742 -0.00041 0.00231 -0.00076 0.00153 2.12895 A54 2.07808 0.00016 -0.00261 0.00102 -0.00159 2.07649 A55 2.07767 0.00025 0.00027 -0.00021 0.00006 2.07773 A56 2.00833 0.00194 -0.02708 -0.00504 -0.03225 1.97608 A57 2.12068 -0.00082 0.02137 0.00412 0.02538 2.14605 A58 2.15109 -0.00114 0.00860 -0.00059 0.00789 2.15898 A59 2.08902 0.00076 -0.01241 -0.00144 -0.01416 2.07486 A60 2.16120 -0.00130 0.01278 -0.00437 0.00809 2.16928 A61 2.00694 0.00046 -0.00374 -0.00088 -0.00498 2.00196 A62 1.73611 0.00177 -0.00108 0.00330 0.00223 1.73833 A63 1.87320 -0.00072 0.00767 -0.00680 0.00087 1.87407 A64 1.89317 -0.00016 0.00620 -0.00406 0.00213 1.89530 A65 1.91482 -0.00064 -0.00487 0.00292 -0.00196 1.91286 A66 1.90596 -0.00081 -0.00063 0.00188 0.00125 1.90720 A67 2.10424 0.00078 -0.00592 0.00257 -0.00337 2.10087 A68 2.10290 -0.00033 -0.00143 -0.00051 -0.00344 2.09946 A69 2.08027 -0.00093 0.00331 -0.00120 0.00054 2.08081 A70 2.09151 0.00126 -0.00969 0.00021 -0.01088 2.08062 A71 1.91485 -0.00033 0.00981 0.00184 0.01166 1.92651 A72 1.91605 -0.00030 -0.00416 -0.00132 -0.00550 1.91055 A73 1.93643 0.00055 -0.00657 -0.00006 -0.00666 1.92977 A74 1.89123 0.00015 -0.00193 -0.00058 -0.00249 1.88874 A75 1.89862 0.00004 0.00294 0.00124 0.00419 1.90281 A76 1.90600 -0.00011 0.00004 -0.00112 -0.00114 1.90486 A77 1.94884 -0.00096 0.00680 -0.00145 0.00537 1.95421 A78 1.92533 0.00106 -0.00139 0.00774 0.00636 1.93169 A79 1.85441 0.00001 0.00269 -0.00234 0.00035 1.85476 A80 1.96010 0.00011 -0.00727 0.00026 -0.00704 1.95305 A81 1.88439 0.00020 -0.00330 -0.00401 -0.00732 1.87707 A82 1.88609 -0.00043 0.00290 -0.00064 0.00221 1.88830 A83 1.91596 0.00010 -0.00784 -0.00093 -0.00875 1.90720 A84 1.92846 -0.00019 0.00480 -0.00068 0.00408 1.93254 A85 1.95183 -0.00011 0.00442 0.00179 0.00618 1.95801 A86 1.89083 0.00003 -0.00216 -0.00072 -0.00288 1.88795 A87 1.87651 0.00013 -0.00229 0.00064 -0.00163 1.87488 A88 1.89855 0.00006 0.00278 -0.00013 0.00258 1.90113 A89 1.91133 -0.00011 0.00111 0.00008 0.00118 1.91251 A90 1.95564 0.00019 -0.00249 0.00031 -0.00218 1.95346 A91 1.94056 0.00033 -0.00018 0.00164 0.00147 1.94203 A92 1.87656 -0.00004 -0.00231 -0.00064 -0.00295 1.87361 A93 1.88504 -0.00016 -0.00012 -0.00160 -0.00173 1.88331 A94 1.89229 -0.00022 0.00401 0.00005 0.00406 1.89635 D1 3.10694 -0.00073 -0.01379 -0.02339 -0.03714 3.06980 D2 1.05371 -0.00084 -0.01568 -0.02683 -0.04247 1.01124 D3 -1.05580 -0.00078 -0.01895 -0.02580 -0.04471 -1.10051 D4 -1.03720 0.00062 0.00612 0.00776 0.01384 -1.02337 D5 -3.09043 0.00051 0.00424 0.00432 0.00851 -3.08193 D6 1.08323 0.00057 0.00097 0.00535 0.00627 1.08951 D7 0.97275 0.00021 -0.00375 0.00091 -0.00283 0.96992 D8 -1.08048 0.00011 -0.00564 -0.00253 -0.00816 -1.08864 D9 3.09319 0.00016 -0.00891 -0.00150 -0.01039 3.08279 D10 -0.15161 0.00119 0.39261 0.20201 0.59476 0.44315 D11 -2.34057 0.00098 0.38366 0.18442 0.56772 -1.77285 D12 1.97949 0.00083 0.38763 0.18610 0.57395 2.55344 D13 1.54437 -0.00000 -0.03348 -0.00883 -0.04239 1.50198 D14 -1.65684 -0.00016 -0.03106 -0.02188 -0.05303 -1.70986 D15 -2.52957 0.00025 -0.02061 0.00780 -0.01267 -2.54224 D16 0.55241 0.00009 -0.01819 -0.00525 -0.02331 0.52910 D17 -0.51120 0.00000 -0.02756 -0.00372 -0.03134 -0.54254 D18 2.57077 -0.00016 -0.02514 -0.01678 -0.04197 2.52880 D19 3.13556 -0.00006 -0.01366 0.02266 0.00899 -3.13863 D20 0.05842 -0.00000 -0.02333 0.02519 0.00183 0.06025 D21 0.01117 0.00009 0.02689 -0.01280 0.01409 0.02526 D22 -3.06597 0.00015 0.01722 -0.01027 0.00693 -3.05904 D23 3.10836 0.00021 0.01436 -0.01876 -0.00443 3.10393 D24 -0.06461 0.00010 0.02246 -0.02185 0.00059 -0.06402 D25 -0.05095 0.00005 -0.02743 0.01775 -0.00965 -0.06060 D26 3.05926 -0.00007 -0.01932 0.01466 -0.00463 3.05463 D27 -3.08914 0.00042 -0.03227 0.01831 -0.01396 -3.10311 D28 0.07889 -0.00015 -0.01327 -0.00137 -0.01466 0.06423 D29 -0.01153 0.00037 -0.02243 0.01576 -0.00668 -0.01821 D30 -3.12668 -0.00020 -0.00342 -0.00392 -0.00738 -3.13406 D31 -1.50679 0.00019 0.04559 0.02222 0.06783 -1.43896 D32 1.62454 0.00014 0.04412 0.01727 0.06136 1.68591 D33 1.69431 0.00023 0.03651 0.02458 0.06111 1.75542 D34 -1.45754 0.00018 0.03504 0.01963 0.05465 -1.40290 D35 2.95378 0.00003 0.00026 0.00025 0.00052 2.95429 D36 -0.13240 0.00012 -0.00188 0.01214 0.01024 -0.12216 D37 -0.16114 -0.00054 0.01944 -0.01968 -0.00024 -0.16138 D38 3.03587 -0.00046 0.01730 -0.00778 0.00948 3.04535 D39 -2.98042 0.00019 -0.00210 0.00658 0.00449 -2.97593 D40 0.18688 0.00024 -0.00562 0.00184 -0.00378 0.18311 D41 0.09787 0.00001 0.00057 -0.00734 -0.00676 0.09111 D42 -3.01802 0.00007 -0.00295 -0.01208 -0.01502 -3.03304 D43 -0.00186 -0.00011 0.01507 -0.00848 0.00660 0.00474 D44 -3.11023 0.00002 0.00649 -0.00517 0.00131 -3.10892 D45 3.11560 -0.00014 0.01832 -0.00403 0.01431 3.12991 D46 0.00723 -0.00002 0.00973 -0.00073 0.00902 0.01626 D47 0.64946 0.00059 -0.01063 0.01630 0.00566 0.65513 D48 -1.51080 -0.00009 -0.00150 0.01659 0.01507 -1.49573 D49 2.70539 0.00022 -0.00727 0.01483 0.00754 2.71293 D50 -2.46776 0.00063 -0.01401 0.01178 -0.00221 -2.46997 D51 1.65516 -0.00005 -0.00488 0.01207 0.00719 1.66236 D52 -0.41184 0.00027 -0.01065 0.01030 -0.00033 -0.41217 D53 3.10226 0.00015 -0.00353 0.00544 0.00194 3.10421 D54 -0.03250 0.00007 0.00286 0.00133 0.00421 -0.02829 D55 -0.02919 0.00020 -0.00204 0.01033 0.00838 -0.02081 D56 3.11923 0.00012 0.00435 0.00622 0.01065 3.12988 D57 -3.13914 0.00003 -0.00685 0.00526 -0.00154 -3.14068 D58 0.01036 0.00007 -0.00106 -0.00133 -0.00242 0.00794 D59 -0.00751 -0.00001 -0.00827 0.00044 -0.00782 -0.01533 D60 -3.14120 0.00002 -0.00249 -0.00615 -0.00869 3.13329 D61 0.04881 -0.00028 0.01663 -0.01617 0.00037 0.04917 D62 -3.13990 0.00016 0.00692 0.00631 0.01341 -3.12649 D63 -3.09958 -0.00020 0.01026 -0.01209 -0.00192 -3.10150 D64 -0.00510 0.00024 0.00054 0.01039 0.01113 0.00603 D65 -0.03285 0.00017 -0.02160 0.01161 -0.00997 -0.04282 D66 3.05967 0.00077 -0.01255 0.04108 0.02819 3.08787 D67 -3.12202 -0.00022 -0.01263 -0.01391 -0.02626 3.13491 D68 -0.02949 0.00039 -0.00358 0.01555 0.01190 -0.01759 D69 2.22795 -0.00009 -0.15450 -0.00281 -0.15718 2.07078 D70 -0.83188 0.00031 -0.18933 0.01719 -0.17214 -1.00403 D71 -0.96493 0.00032 -0.16380 0.02205 -0.14175 -1.10669 D72 2.25841 0.00071 -0.19863 0.04205 -0.15672 2.10170 D73 -0.00199 0.00002 0.01174 -0.00148 0.01029 0.00830 D74 3.13057 0.00005 0.01264 0.00038 0.01306 -3.13956 D75 -3.09655 -0.00062 0.00367 -0.02960 -0.02614 -3.12268 D76 0.03601 -0.00059 0.00457 -0.02774 -0.02337 0.01264 D77 0.02284 -0.00010 0.00353 -0.00481 -0.00139 0.02145 D78 -3.12666 -0.00014 -0.00226 0.00178 -0.00052 -3.12718 D79 -3.10985 -0.00014 0.00263 -0.00664 -0.00413 -3.11398 D80 0.02384 -0.00017 -0.00316 -0.00005 -0.00326 0.02058 D81 0.21184 0.00028 -0.01301 0.01992 0.00688 0.21871 D82 3.09784 -0.00006 -0.03024 -0.01248 -0.04256 3.05529 D83 -3.01311 -0.00010 0.02325 -0.00023 0.02287 -2.99024 D84 -0.12710 -0.00045 0.00603 -0.03263 -0.02657 -0.15367 D85 3.09730 0.00016 -0.00580 0.01647 0.01071 3.10801 D86 1.10378 0.00035 -0.00249 0.01409 0.01164 1.11543 D87 -1.19559 -0.00001 -0.00491 0.01866 0.01379 -1.18180 D88 -0.28903 -0.00012 -0.02357 -0.01460 -0.03821 -0.32723 D89 -2.28254 0.00008 -0.02025 -0.01698 -0.03727 -2.31981 D90 1.70127 -0.00028 -0.02268 -0.01241 -0.03513 1.66614 D91 1.75009 0.00025 0.03511 0.01864 0.05394 1.80404 D92 -1.53151 0.00028 -0.03926 0.00643 -0.03303 -1.56454 D93 -2.57196 0.00005 0.04155 0.01355 0.05528 -2.51668 D94 0.42962 0.00008 -0.03282 0.00134 -0.03169 0.39793 D95 -0.23029 -0.00011 0.02892 0.02103 0.05015 -0.18014 D96 2.77130 -0.00008 -0.04545 0.00881 -0.03682 2.73447 D97 2.24300 -0.00025 -0.16598 -0.04207 -0.20784 2.03516 D98 0.16649 -0.00005 -0.16708 -0.04168 -0.20852 -0.04203 D99 -1.94185 -0.00007 -0.16010 -0.03937 -0.19928 -2.14112 D100 -0.75768 -0.00011 -0.09190 -0.02967 -0.12179 -0.87947 D101 -2.83419 0.00009 -0.09300 -0.02928 -0.12247 -2.95666 D102 1.34066 0.00008 -0.08602 -0.02696 -0.11323 1.22743 D103 -1.70253 0.00022 -0.01613 0.05184 0.03565 -1.66688 D104 2.38809 -0.00001 -0.01062 0.04675 0.03604 2.42413 D105 0.34794 -0.00004 -0.01486 0.04484 0.02992 0.37786 D106 1.29998 0.00013 -0.08951 0.03965 -0.04978 1.25020 D107 -0.89259 -0.00010 -0.08400 0.03456 -0.04939 -0.94197 D108 -2.93274 -0.00014 -0.08824 0.03265 -0.05551 -2.98824 D109 3.07004 -0.00040 -0.03495 -0.00130 -0.03625 3.03380 D110 0.98569 -0.00038 -0.03033 0.00061 -0.02970 0.95599 D111 -1.13188 -0.00024 -0.04017 0.00003 -0.04016 -1.17204 D112 -1.03990 0.00034 -0.03710 0.00802 -0.02910 -1.06899 D113 -3.12425 0.00036 -0.03247 0.00993 -0.02255 3.13639 D114 1.04137 0.00050 -0.04232 0.00935 -0.03301 1.00836 D115 1.03772 0.00001 -0.04003 0.00478 -0.03522 1.00250 D116 -1.04664 0.00003 -0.03541 0.00669 -0.02867 -1.07531 D117 3.11898 0.00017 -0.04525 0.00611 -0.03913 3.07985 D118 -3.04624 -0.00016 -0.00833 0.01573 0.00740 -3.03884 D119 1.15627 -0.00015 -0.00459 0.01628 0.01167 1.16794 D120 -0.96446 -0.00023 -0.00788 0.01482 0.00693 -0.95752 D121 1.05077 0.00021 -0.01078 0.01153 0.00076 1.05152 D122 -1.02991 0.00022 -0.00704 0.01208 0.00503 -1.02488 D123 3.13255 0.00015 -0.01033 0.01062 0.00029 3.13284 D124 -1.02585 0.00018 -0.00421 0.01675 0.01255 -1.01330 D125 -3.10653 0.00018 -0.00048 0.01730 0.01683 -3.08970 D126 1.05593 0.00011 -0.00376 0.01584 0.01209 1.06802 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.876620 0.001800 NO RMS Displacement 0.195315 0.001200 NO Predicted change in Energy=-1.083403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.331533 0.809931 1.445722 2 6 0 -6.144162 1.918146 0.795566 3 8 0 -6.084109 -0.149595 2.093106 4 8 0 -1.424870 -1.614140 -1.562882 5 6 0 -2.328890 -1.097214 -0.984571 6 7 0 -2.182870 0.131394 -0.343858 7 6 0 -3.187880 0.786418 0.348016 8 8 0 -2.996368 1.858182 0.839227 9 7 0 -4.402693 0.141423 0.473411 10 6 0 -4.630557 -1.049043 -0.204280 11 6 0 -3.673463 -1.652400 -0.900547 12 1 0 -4.671978 1.247780 2.170317 13 1 0 -5.477181 2.658911 0.377208 14 1 0 -6.749959 2.403399 1.554667 15 6 0 -0.930684 0.804457 -0.457803 16 6 0 -5.996316 -1.731325 -0.214075 17 1 0 -3.848921 -2.552519 -1.448165 18 1 0 -6.789059 1.544461 0.011314 19 1 0 -6.957015 -0.207510 1.734170 20 9 0 -6.997050 -0.866970 -0.272625 21 9 0 -6.179318 -2.511786 0.823222 22 9 0 -6.101696 -2.489778 -1.288922 23 6 0 0.136054 0.486682 0.352860 24 6 0 1.362974 1.119010 0.202236 25 6 0 1.480478 2.125885 -0.747087 26 6 0 0.417136 2.463914 -1.565864 27 6 0 -0.768481 1.785519 -1.413100 28 1 0 0.021240 -0.267074 1.107786 29 6 0 2.489271 0.699964 1.117757 30 17 0 2.966505 3.010531 -0.930001 31 1 0 0.499006 3.238206 -2.302495 32 9 0 -1.785472 2.087179 -2.199140 33 7 0 3.573664 0.174938 0.442117 34 8 0 2.413384 0.752676 2.298519 35 1 0 3.622790 0.283308 -0.547131 36 16 0 5.020982 -0.267455 1.172979 37 7 0 5.815094 -0.836768 -0.122104 38 8 0 4.736905 -1.334541 2.064123 39 8 0 5.669608 0.907496 1.642092 40 6 0 6.859136 -0.034198 -0.758966 41 6 0 5.687051 -2.269667 -0.476858 42 1 0 7.817887 -0.532852 -0.682247 43 1 0 6.933920 0.917131 -0.261299 44 1 0 6.628811 0.129178 -1.804757 45 6 0 6.832348 -3.104450 0.094189 46 6 0 5.555665 -2.441415 -1.989979 47 1 0 4.773600 -2.614021 -0.018326 48 1 0 6.639472 -4.155539 -0.096699 49 1 0 6.911507 -2.964754 1.164565 50 1 0 7.785599 -2.860447 -0.364189 51 1 0 5.359293 -3.482444 -2.221870 52 1 0 6.464612 -2.160311 -2.509729 53 1 0 4.734240 -1.851270 -2.383324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2219174 0.0438108 0.0411736 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4213.7448472854 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998909 0.046674 -0.001168 0.000304 Ang= 5.35 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34880556 A.U. after 14 cycles NFock= 14 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 -0.000865978 -0.003017673 0.000168250 2 6 0.000185516 0.000203929 -0.000583224 3 8 0.004001158 0.001999021 -0.002662699 4 8 -0.000074156 0.000170182 -0.000215531 5 6 0.000691251 -0.000175700 0.001004237 6 7 -0.000796098 -0.000374037 -0.000412796 7 6 0.000079965 -0.000342586 -0.001412778 8 8 0.000082008 0.000452731 0.000467292 9 7 -0.001019052 -0.000307832 0.002618832 10 6 0.000557319 0.001452584 -0.001077269 11 6 -0.000814638 0.000077199 0.000101364 12 1 -0.001287056 -0.001464763 -0.001165597 13 1 -0.000227897 0.000192672 0.000232839 14 1 -0.001082853 -0.000244677 0.000250233 15 6 -0.000513066 0.000377780 -0.000531187 16 6 -0.003804891 0.003211232 0.001818860 17 1 0.000074241 0.000071469 -0.000207687 18 1 -0.000190898 -0.000647459 0.000401993 19 1 0.001697483 -0.000170926 0.000003069 20 9 0.001213756 -0.000791492 0.001307073 21 9 0.000418674 -0.000502909 -0.000202768 22 9 0.000783565 -0.000922540 -0.000747620 23 6 -0.000089873 0.000158058 -0.000217417 24 6 0.003268986 0.001907810 -0.002387791 25 6 -0.002477033 -0.001389532 0.001524282 26 6 0.000623725 0.000519384 -0.000615607 27 6 0.000878646 0.000293496 0.000986473 28 1 -0.000317420 -0.000030280 -0.000218255 29 6 -0.002248734 0.002861649 0.002991932 30 17 0.001550670 0.000226538 0.001596062 31 1 0.000179474 0.000079870 -0.000187631 32 9 0.000051679 0.000295901 -0.000453902 33 7 -0.000903514 -0.001910409 -0.000009555 34 8 -0.000418251 -0.002069025 -0.000779742 35 1 -0.000334625 0.000220411 -0.000650601 36 16 -0.001021415 0.001327985 -0.001268347 37 7 0.000679406 0.001306125 0.001037013 38 8 -0.000554693 -0.001576629 -0.000029401 39 8 0.000065322 0.000495506 0.001068516 40 6 0.000778076 -0.000074404 -0.001152246 41 6 -0.000233734 -0.000454181 -0.000820737 42 1 0.000191011 -0.000453936 0.000370642 43 1 0.000182138 0.000446023 0.000321653 44 1 0.000032580 -0.000236257 -0.000357359 45 6 -0.000919534 -0.000120111 -0.000098318 46 6 0.000491676 -0.000680183 -0.000145994 47 1 0.000377236 -0.000642676 0.000599052 48 1 -0.000147541 0.000316284 -0.000317719 49 1 0.000259982 -0.000073738 0.000001794 50 1 0.000644439 -0.000194109 -0.000017602 51 1 0.000045630 -0.000377313 -0.000402707 52 1 0.000148353 0.000143558 0.000432364 53 1 0.000108986 0.000437978 0.000046263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001158 RMS 0.001095523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007387903 RMS 0.001319960 Search for a local minimum. Step number 22 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -4.47D-04 DEPred=-1.08D-03 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.17D+00 DXMaxT set to 1.31D+00 ITU= 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00218 0.00230 0.00231 0.00262 Eigenvalues --- 0.00418 0.00525 0.00589 0.00605 0.00715 Eigenvalues --- 0.00827 0.00898 0.01082 0.01149 0.01201 Eigenvalues --- 0.01306 0.01358 0.01428 0.01524 0.01614 Eigenvalues --- 0.01691 0.01785 0.01919 0.02017 0.02089 Eigenvalues --- 0.02189 0.02263 0.02506 0.02534 0.02708 Eigenvalues --- 0.03594 0.03776 0.04363 0.04689 0.04988 Eigenvalues --- 0.05286 0.05305 0.05377 0.05586 0.05634 Eigenvalues --- 0.05665 0.05675 0.05759 0.06102 0.06346 Eigenvalues --- 0.07158 0.07335 0.08645 0.11032 0.11164 Eigenvalues --- 0.11424 0.11732 0.15515 0.15805 0.15834 Eigenvalues --- 0.15921 0.15969 0.15975 0.15987 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16029 0.16106 0.16140 0.16218 0.17134 Eigenvalues --- 0.17917 0.18212 0.18562 0.19275 0.22154 Eigenvalues --- 0.22845 0.23000 0.23380 0.23479 0.24066 Eigenvalues --- 0.24245 0.24490 0.24727 0.24808 0.24900 Eigenvalues --- 0.24964 0.24987 0.25003 0.25011 0.25063 Eigenvalues --- 0.25218 0.25890 0.26042 0.26372 0.27555 Eigenvalues --- 0.27759 0.27897 0.28127 0.28786 0.29111 Eigenvalues --- 0.30316 0.30602 0.32248 0.32812 0.32907 Eigenvalues --- 0.33392 0.33540 0.33678 0.33706 0.33759 Eigenvalues --- 0.33763 0.33779 0.33808 0.33820 0.33842 Eigenvalues --- 0.33869 0.33931 0.33991 0.34022 0.34196 Eigenvalues --- 0.34515 0.34771 0.34914 0.36053 0.36960 Eigenvalues --- 0.37304 0.37546 0.38566 0.38950 0.39263 Eigenvalues --- 0.39639 0.41082 0.42224 0.42892 0.45989 Eigenvalues --- 0.47120 0.48875 0.49522 0.49710 0.50550 Eigenvalues --- 0.52739 0.54756 0.55164 0.57083 0.57516 Eigenvalues --- 0.59137 0.70018 0.71402 0.75741 0.88721 Eigenvalues --- 0.89080 0.92839 0.94799 RFO step: Lambda=-9.00681455D-04 EMin= 1.74380505D-03 Quartic linear search produced a step of -0.31909. Iteration 1 RMS(Cart)= 0.09373715 RMS(Int)= 0.00151293 Iteration 2 RMS(Cart)= 0.00331609 RMS(Int)= 0.00004330 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87289 -0.00068 0.00037 -0.00173 -0.00136 2.87153 R2 2.60903 -0.00359 0.00241 -0.00660 -0.00419 2.60484 R3 2.83776 0.00467 -0.00618 0.01092 0.00474 2.84250 R4 2.02806 -0.00014 0.00091 -0.00130 -0.00039 2.02767 R5 2.04285 0.00009 0.00027 -0.00005 0.00021 2.04306 R6 2.05163 -0.00064 0.00064 -0.00188 -0.00124 2.05039 R7 2.04456 0.00064 -0.00063 0.00115 0.00052 2.04509 R8 1.78692 0.00020 0.00050 -0.00040 0.00010 1.78702 R9 2.25100 0.00015 0.00015 -0.00068 -0.00053 2.25047 R10 2.63297 -0.00073 0.00033 -0.00116 -0.00082 2.63215 R11 2.75354 -0.00049 -0.00036 -0.00015 -0.00051 2.75303 R12 2.61697 0.00048 -0.00061 0.00113 0.00052 2.61749 R13 2.69508 0.00109 0.00091 0.00026 0.00117 2.69625 R14 2.25713 -0.00000 -0.00025 0.00017 -0.00009 2.25704 R15 2.60995 0.00141 0.00130 0.00104 0.00234 2.61229 R16 2.62420 0.00191 0.00188 -0.00238 -0.00050 2.62370 R17 2.51046 0.00062 -0.00017 0.00063 0.00047 2.51093 R18 2.88510 0.00017 0.00190 -0.00314 -0.00124 2.88386 R19 2.01846 -0.00017 -0.00016 -0.00030 -0.00046 2.01800 R20 2.60212 -0.00047 -0.00089 -0.00045 -0.00133 2.60079 R21 2.60576 0.00077 0.00028 0.00156 0.00186 2.60761 R22 2.50131 0.00185 -0.00243 0.00324 0.00081 2.50211 R23 2.47734 0.00025 -0.00013 -0.00008 -0.00022 2.47712 R24 2.49390 -0.00116 0.00158 -0.00343 -0.00185 2.49205 R25 2.62383 0.00008 0.00207 -0.00048 0.00159 2.62542 R26 2.02760 0.00033 -0.00018 -0.00010 -0.00028 2.02732 R27 2.62449 0.00157 -0.00024 0.00130 0.00105 2.62553 R28 2.85488 -0.00039 -0.00090 -0.00027 -0.00117 2.85371 R29 2.61531 -0.00044 0.00013 -0.00097 -0.00085 2.61446 R30 3.28635 0.00039 0.00146 0.00175 0.00321 3.28956 R31 2.59743 -0.00012 -0.00040 0.00019 -0.00020 2.59722 R32 2.02550 0.00002 -0.00003 -0.00003 -0.00006 2.02544 R33 2.49496 -0.00051 -0.00058 -0.00107 -0.00166 2.49330 R34 2.61032 -0.00175 -0.00295 -0.00017 -0.00312 2.60720 R35 2.23814 0.00145 0.00190 -0.00018 0.00171 2.23985 R36 1.88288 -0.00046 -0.00032 -0.00005 -0.00037 1.88251 R37 3.17598 -0.00005 0.00121 0.00119 0.00240 3.17838 R38 3.06577 -0.00218 -0.00149 -0.00486 -0.00634 3.05943 R39 2.68149 0.00126 0.00079 -0.00117 -0.00038 2.68110 R40 2.68666 -0.00015 0.00030 -0.00158 -0.00128 2.68539 R41 2.76426 -0.00004 -0.00004 -0.00095 -0.00099 2.76327 R42 2.80001 -0.00051 0.00025 -0.00170 -0.00145 2.79856 R43 2.04732 -0.00058 -0.00090 -0.00038 -0.00128 2.04604 R44 2.03380 0.00009 -0.00008 0.00041 0.00033 2.03413 R45 2.04704 -0.00040 0.00058 -0.00086 -0.00028 2.04676 R46 2.88743 0.00036 -0.00013 0.00055 0.00042 2.88784 R47 2.88843 -0.00040 -0.00039 0.00005 -0.00034 2.88809 R48 2.03812 0.00056 0.00029 0.00064 0.00093 2.03905 R49 2.05140 -0.00001 -0.00011 0.00008 -0.00002 2.05138 R50 2.04535 0.00009 -0.00005 0.00011 0.00006 2.04541 R51 2.05132 -0.00020 -0.00014 -0.00001 -0.00015 2.05117 R52 2.04935 0.00000 -0.00001 -0.00017 -0.00018 2.04917 R53 2.04871 0.00020 0.00046 -0.00073 -0.00027 2.04844 R54 2.05079 -0.00009 -0.00013 0.00026 0.00013 2.05092 A1 1.99960 -0.00236 -0.00077 -0.00680 -0.00751 1.99209 A2 1.95869 -0.00258 0.00144 -0.00126 0.00028 1.95897 A3 1.89636 0.00252 0.00069 0.00508 0.00577 1.90213 A4 1.90856 0.00574 -0.01237 0.02805 0.01572 1.92428 A5 1.87753 -0.00231 0.00851 -0.02066 -0.01219 1.86535 A6 1.81178 -0.00095 0.00336 -0.00576 -0.00242 1.80935 A7 1.91264 0.00016 -0.00039 0.00254 0.00215 1.91478 A8 1.90187 -0.00060 0.00114 -0.00414 -0.00300 1.89887 A9 1.95717 -0.00006 0.00003 -0.00093 -0.00091 1.95626 A10 1.88450 0.00058 -0.00177 0.00616 0.00439 1.88889 A11 1.90066 0.00006 0.00210 -0.00024 0.00187 1.90253 A12 1.90561 -0.00012 -0.00120 -0.00310 -0.00432 1.90130 A13 1.94740 -0.00148 -0.00358 -0.00514 -0.00872 1.93868 A14 2.12514 -0.00016 -0.00069 0.00069 -0.00003 2.12511 A15 2.16876 0.00016 0.00004 0.00047 0.00048 2.16924 A16 1.98905 0.00000 0.00069 -0.00141 -0.00073 1.98833 A17 2.17824 0.00003 -0.00020 0.00052 0.00033 2.17857 A18 2.06170 -0.00039 -0.00088 0.00053 -0.00035 2.06135 A19 2.04191 0.00036 0.00096 -0.00120 -0.00025 2.04166 A20 2.11008 -0.00100 -0.00031 -0.00236 -0.00268 2.10741 A21 2.05195 0.00111 -0.00050 0.00195 0.00145 2.05339 A22 2.12086 -0.00011 0.00080 0.00053 0.00133 2.12219 A23 1.97680 -0.00460 0.00025 -0.00455 -0.00430 1.97250 A24 2.20946 0.00663 -0.00063 0.00838 0.00776 2.21722 A25 2.09483 -0.00203 0.00056 -0.00409 -0.00352 2.09131 A26 2.12575 0.00042 -0.00135 0.00367 0.00232 2.12807 A27 2.13297 0.00215 0.00135 -0.00473 -0.00338 2.12959 A28 2.02434 -0.00258 -0.00005 0.00104 0.00099 2.02534 A29 2.11996 0.00047 0.00061 -0.00046 0.00016 2.12012 A30 2.02986 -0.00032 -0.00013 -0.00080 -0.00093 2.02892 A31 2.13305 -0.00016 -0.00052 0.00125 0.00073 2.13379 A32 2.12261 -0.00066 -0.00061 -0.00129 -0.00189 2.12072 A33 2.08795 0.00099 0.00118 0.00157 0.00276 2.09071 A34 2.07251 -0.00033 -0.00055 -0.00029 -0.00085 2.07166 A35 1.96578 -0.00028 -0.00018 -0.00493 -0.00513 1.96065 A36 1.96693 0.00019 0.00069 -0.00295 -0.00227 1.96466 A37 1.91080 0.00141 -0.00117 0.00858 0.00741 1.91821 A38 1.89465 -0.00019 0.00195 -0.00608 -0.00416 1.89050 A39 1.85344 -0.00084 0.00023 0.00131 0.00154 1.85498 A40 1.86622 -0.00036 -0.00164 0.00482 0.00318 1.86940 A41 2.11249 0.00117 0.00184 0.00281 0.00462 2.11712 A42 2.08684 -0.00047 0.00012 -0.00020 -0.00007 2.08677 A43 2.08382 -0.00070 -0.00195 -0.00260 -0.00454 2.07928 A44 2.07041 -0.00114 -0.00229 -0.00280 -0.00514 2.06527 A45 2.05638 -0.00625 -0.01150 -0.00223 -0.01372 2.04266 A46 2.15586 0.00739 0.01361 0.00551 0.01914 2.17500 A47 2.11352 0.00009 0.00080 0.00156 0.00235 2.11587 A48 2.10946 0.00348 0.00358 0.00472 0.00836 2.11781 A49 2.06016 -0.00358 -0.00467 -0.00629 -0.01090 2.04926 A50 2.06740 0.00058 0.00073 0.00105 0.00176 2.06916 A51 2.12274 -0.00047 -0.00094 -0.00072 -0.00164 2.12111 A52 2.09302 -0.00011 0.00020 -0.00034 -0.00013 2.09290 A53 2.12895 -0.00035 -0.00049 -0.00166 -0.00216 2.12679 A54 2.07649 0.00036 0.00051 0.00132 0.00183 2.07832 A55 2.07773 -0.00002 -0.00002 0.00035 0.00034 2.07806 A56 1.97608 0.00605 0.01029 0.00716 0.01746 1.99354 A57 2.14605 -0.00403 -0.00810 -0.00141 -0.00950 2.13656 A58 2.15898 -0.00210 -0.00252 -0.00541 -0.00792 2.15106 A59 2.07486 0.00199 0.00452 0.00176 0.00628 2.08114 A60 2.16928 -0.00294 -0.00258 -0.01026 -0.01281 2.15647 A61 2.00196 0.00084 0.00159 -0.00092 0.00071 2.00267 A62 1.73833 -0.00041 -0.00071 0.00068 -0.00003 1.73830 A63 1.87407 -0.00101 -0.00028 -0.00235 -0.00263 1.87145 A64 1.89530 0.00015 -0.00068 -0.00046 -0.00114 1.89416 A65 1.91286 0.00093 0.00062 -0.00075 -0.00012 1.91274 A66 1.90720 -0.00072 -0.00040 -0.00414 -0.00453 1.90267 A67 2.10087 0.00081 0.00108 0.00609 0.00717 2.10804 A68 2.09946 -0.00006 0.00110 -0.00257 -0.00118 2.09828 A69 2.08081 -0.00257 -0.00017 -0.00345 -0.00332 2.07749 A70 2.08062 0.00263 0.00347 0.00435 0.00812 2.08874 A71 1.92651 -0.00020 -0.00372 -0.00098 -0.00470 1.92181 A72 1.91055 0.00088 0.00175 0.00078 0.00254 1.91309 A73 1.92977 -0.00039 0.00212 0.00109 0.00322 1.93299 A74 1.88874 -0.00007 0.00079 0.00018 0.00098 1.88972 A75 1.90281 0.00008 -0.00134 0.00047 -0.00086 1.90195 A76 1.90486 -0.00030 0.00036 -0.00159 -0.00122 1.90364 A77 1.95421 -0.00061 -0.00171 -0.00411 -0.00584 1.94837 A78 1.93169 -0.00013 -0.00203 0.00655 0.00453 1.93621 A79 1.85476 0.00010 -0.00011 -0.00031 -0.00042 1.85434 A80 1.95305 0.00090 0.00225 0.00153 0.00379 1.95684 A81 1.87707 0.00028 0.00234 0.00005 0.00239 1.87946 A82 1.88830 -0.00058 -0.00071 -0.00408 -0.00477 1.88352 A83 1.90720 0.00094 0.00279 0.00271 0.00551 1.91271 A84 1.93254 -0.00041 -0.00130 -0.00200 -0.00330 1.92923 A85 1.95801 -0.00069 -0.00197 -0.00139 -0.00337 1.95464 A86 1.88795 -0.00009 0.00092 0.00016 0.00108 1.88903 A87 1.87488 0.00006 0.00052 0.00184 0.00236 1.87724 A88 1.90113 0.00022 -0.00082 -0.00116 -0.00199 1.89914 A89 1.91251 -0.00080 -0.00038 -0.00334 -0.00372 1.90880 A90 1.95346 0.00057 0.00070 0.00263 0.00332 1.95678 A91 1.94203 0.00022 -0.00047 0.00279 0.00232 1.94435 A92 1.87361 0.00023 0.00094 -0.00002 0.00092 1.87453 A93 1.88331 0.00025 0.00055 -0.00144 -0.00089 1.88242 A94 1.89635 -0.00047 -0.00130 -0.00084 -0.00214 1.89421 D1 3.06980 -0.00206 0.01185 -0.02343 -0.01158 3.05822 D2 1.01124 -0.00250 0.01355 -0.02991 -0.01637 0.99488 D3 -1.10051 -0.00191 0.01427 -0.02259 -0.00834 -1.10885 D4 -1.02337 0.00169 -0.00442 0.00847 0.00406 -1.01930 D5 -3.08193 0.00125 -0.00272 0.00199 -0.00072 -3.08264 D6 1.08951 0.00184 -0.00200 0.00931 0.00731 1.09682 D7 0.96992 0.00062 0.00090 0.00383 0.00474 0.97466 D8 -1.08864 0.00018 0.00260 -0.00265 -0.00004 -1.08868 D9 3.08279 0.00077 0.00332 0.00467 0.00799 3.09078 D10 0.44315 -0.00100 -0.18978 0.07625 -0.11362 0.32953 D11 -1.77285 -0.00048 -0.18115 0.05981 -0.12126 -1.89411 D12 2.55344 -0.00098 -0.18314 0.06342 -0.11972 2.43372 D13 1.50198 0.00141 0.01353 -0.00824 0.00529 1.50728 D14 -1.70986 0.00114 0.01692 -0.01274 0.00419 -1.70568 D15 -2.54224 0.00088 0.00404 0.00415 0.00817 -2.53406 D16 0.52910 0.00061 0.00744 -0.00035 0.00706 0.53617 D17 -0.54254 0.00023 0.01000 -0.01027 -0.00025 -0.54279 D18 2.52880 -0.00004 0.01339 -0.01477 -0.00136 2.52744 D19 -3.13863 0.00010 -0.00287 -0.01326 -0.01613 3.12842 D20 0.06025 0.00013 -0.00058 -0.01002 -0.01060 0.04965 D21 0.02526 -0.00000 -0.00450 -0.00098 -0.00547 0.01979 D22 -3.05904 0.00002 -0.00221 0.00226 0.00006 -3.05899 D23 3.10393 0.00010 0.00141 0.01230 0.01371 3.11765 D24 -0.06402 -0.00024 -0.00019 0.01222 0.01204 -0.05199 D25 -0.06060 0.00021 0.00308 -0.00034 0.00274 -0.05786 D26 3.05463 -0.00013 0.00148 -0.00041 0.00106 3.05569 D27 -3.10311 0.00030 0.00446 0.00519 0.00964 -3.09346 D28 0.06423 0.00005 0.00468 0.00039 0.00508 0.06931 D29 -0.01821 0.00025 0.00213 0.00204 0.00417 -0.01404 D30 -3.13406 0.00000 0.00235 -0.00276 -0.00040 -3.13446 D31 -1.43896 0.00004 -0.02164 0.02547 0.00382 -1.43514 D32 1.68591 0.00014 -0.01958 0.02526 0.00570 1.69160 D33 1.75542 0.00007 -0.01950 0.02840 0.00889 1.76431 D34 -1.40290 0.00017 -0.01744 0.02819 0.01077 -1.39213 D35 2.95429 0.00007 -0.00017 -0.00169 -0.00186 2.95244 D36 -0.12216 -0.00007 -0.00327 0.00192 -0.00135 -0.12350 D37 -0.16138 -0.00016 0.00008 -0.00648 -0.00640 -0.16778 D38 3.04535 -0.00031 -0.00303 -0.00287 -0.00589 3.03946 D39 -2.97593 0.00061 -0.00143 0.00149 0.00005 -2.97588 D40 0.18311 0.00115 0.00120 0.00310 0.00430 0.18741 D41 0.09111 0.00026 0.00216 -0.00326 -0.00111 0.09000 D42 -3.03304 0.00081 0.00479 -0.00165 0.00314 -3.02990 D43 0.00474 -0.00043 -0.00211 0.00232 0.00021 0.00495 D44 -3.10892 -0.00006 -0.00042 0.00243 0.00202 -3.10690 D45 3.12991 -0.00090 -0.00457 0.00074 -0.00384 3.12607 D46 0.01626 -0.00053 -0.00288 0.00085 -0.00204 0.01422 D47 0.65513 0.00020 -0.00181 0.01759 0.01581 0.67093 D48 -1.49573 0.00052 -0.00481 0.03178 0.02697 -1.46876 D49 2.71293 -0.00010 -0.00241 0.02182 0.01941 2.73234 D50 -2.46997 0.00069 0.00070 0.01909 0.01980 -2.45017 D51 1.66236 0.00101 -0.00230 0.03327 0.03096 1.69332 D52 -0.41217 0.00039 0.00011 0.02332 0.02341 -0.38876 D53 3.10421 0.00003 -0.00062 0.00511 0.00450 3.10870 D54 -0.02829 -0.00001 -0.00134 0.00456 0.00318 -0.02511 D55 -0.02081 -0.00009 -0.00267 0.00530 0.00261 -0.01820 D56 3.12988 -0.00012 -0.00340 0.00475 0.00129 3.13117 D57 -3.14068 0.00009 0.00049 0.00451 0.00500 -3.13568 D58 0.00794 0.00014 0.00077 0.00292 0.00368 0.01162 D59 -0.01533 0.00019 0.00249 0.00430 0.00681 -0.00852 D60 3.13329 0.00024 0.00277 0.00270 0.00549 3.13878 D61 0.04917 -0.00028 -0.00012 -0.01519 -0.01526 0.03391 D62 -3.12649 -0.00019 -0.00428 0.00018 -0.00433 -3.13082 D63 -3.10150 -0.00025 0.00061 -0.01462 -0.01393 -3.11543 D64 0.00603 -0.00016 -0.00355 0.00074 -0.00300 0.00303 D65 -0.04282 0.00055 0.00318 0.01585 0.01902 -0.02380 D66 3.08787 -0.00039 -0.00900 0.01427 0.00531 3.09318 D67 3.13491 0.00075 0.00838 -0.00027 0.00792 -3.14036 D68 -0.01759 -0.00018 -0.00380 -0.00185 -0.00579 -0.02338 D69 2.07078 -0.00070 0.05015 0.00763 0.05775 2.12852 D70 -1.00403 0.00058 0.05493 0.00236 0.05727 -0.94675 D71 -1.10669 -0.00081 0.04523 0.02363 0.06887 -1.03781 D72 2.10170 0.00047 0.05001 0.01835 0.06840 2.17010 D73 0.00830 -0.00040 -0.00328 -0.00657 -0.00991 -0.00161 D74 -3.13956 -0.00049 -0.00417 -0.00732 -0.01149 3.13213 D75 -3.12268 0.00046 0.00834 -0.00510 0.00317 -3.11952 D76 0.01264 0.00037 0.00746 -0.00584 0.00158 0.01422 D77 0.02145 0.00005 0.00044 -0.00368 -0.00322 0.01823 D78 -3.12718 0.00000 0.00017 -0.00208 -0.00189 -3.12907 D79 -3.11398 0.00014 0.00132 -0.00295 -0.00166 -3.11563 D80 0.02058 0.00009 0.00104 -0.00135 -0.00033 0.02025 D81 0.21871 0.00074 -0.00219 0.01102 0.00886 0.22757 D82 3.05529 0.00047 0.01358 -0.02681 -0.01329 3.04200 D83 -2.99024 -0.00063 -0.00730 0.01652 0.00928 -2.98096 D84 -0.15367 -0.00090 0.00848 -0.02131 -0.01286 -0.16653 D85 3.10801 0.00048 -0.00342 0.02338 0.01993 3.12794 D86 1.11543 -0.00004 -0.00372 0.02468 0.02093 1.13636 D87 -1.18180 -0.00045 -0.00440 0.01895 0.01452 -1.16729 D88 -0.32723 0.00044 0.01219 -0.01253 -0.00031 -0.32754 D89 -2.31981 -0.00009 0.01189 -0.01123 0.00069 -2.31912 D90 1.66614 -0.00049 0.01121 -0.01696 -0.00572 1.66042 D91 1.80404 0.00026 -0.01721 0.01590 -0.00131 1.80272 D92 -1.56454 0.00057 0.01054 0.00811 0.01865 -1.54588 D93 -2.51668 -0.00074 -0.01764 0.01336 -0.00429 -2.52097 D94 0.39793 -0.00043 0.01011 0.00556 0.01568 0.41361 D95 -0.18014 0.00053 -0.01600 0.01750 0.00149 -0.17865 D96 2.73447 0.00083 0.01175 0.00970 0.02146 2.75593 D97 2.03516 0.00004 0.06632 -0.03813 0.02817 2.06333 D98 -0.04203 -0.00030 0.06654 -0.03825 0.02826 -0.01376 D99 -2.14112 -0.00025 0.06359 -0.03747 0.02610 -2.11502 D100 -0.87947 0.00041 0.03886 -0.02933 0.00956 -0.86992 D101 -2.95666 0.00007 0.03908 -0.02944 0.00965 -2.94701 D102 1.22743 0.00012 0.03613 -0.02866 0.00749 1.23492 D103 -1.66688 0.00024 -0.01138 -0.01636 -0.02774 -1.69463 D104 2.42413 -0.00038 -0.01150 -0.02029 -0.03178 2.39235 D105 0.37786 0.00031 -0.00955 -0.01868 -0.02823 0.34963 D106 1.25020 0.00020 0.01588 -0.02497 -0.00910 1.24111 D107 -0.94197 -0.00043 0.01576 -0.02890 -0.01314 -0.95511 D108 -2.98824 0.00027 0.01771 -0.02729 -0.00958 -2.99782 D109 3.03380 0.00006 0.01157 0.00673 0.01829 3.05209 D110 0.95599 -0.00018 0.00948 0.00605 0.01553 0.97152 D111 -1.17204 0.00032 0.01282 0.00995 0.02276 -1.14928 D112 -1.06899 0.00011 0.00928 0.01342 0.02271 -1.04629 D113 3.13639 -0.00012 0.00720 0.01274 0.01994 -3.12686 D114 1.00836 0.00037 0.01053 0.01664 0.02718 1.03553 D115 1.00250 0.00010 0.01124 0.00935 0.02058 1.02308 D116 -1.07531 -0.00013 0.00915 0.00866 0.01781 -1.05750 D117 3.07985 0.00037 0.01249 0.01257 0.02505 3.10490 D118 -3.03884 0.00016 -0.00236 0.02043 0.01808 -3.02076 D119 1.16794 0.00004 -0.00373 0.02100 0.01729 1.18523 D120 -0.95752 0.00009 -0.00221 0.01823 0.01603 -0.94150 D121 1.05152 0.00038 -0.00024 0.01967 0.01943 1.07095 D122 -1.02488 0.00026 -0.00161 0.02025 0.01863 -1.00625 D123 3.13284 0.00032 -0.00009 0.01747 0.01737 -3.13298 D124 -1.01330 -0.00013 -0.00401 0.02129 0.01729 -0.99601 D125 -3.08970 -0.00025 -0.00537 0.02187 0.01650 -3.07321 D126 1.06802 -0.00019 -0.00386 0.01909 0.01523 1.08325 Item Value Threshold Converged? Maximum Force 0.007388 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.390323 0.001800 NO RMS Displacement 0.093473 0.001200 NO Predicted change in Energy=-8.403766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.332062 0.788302 1.475851 2 6 0 -6.142465 1.915844 0.858661 3 8 0 -6.090998 -0.160403 2.127016 4 8 0 -1.472687 -1.590364 -1.637705 5 6 0 -2.364541 -1.088399 -1.028714 6 7 0 -2.203604 0.120439 -0.355726 7 6 0 -3.199186 0.767087 0.357865 8 8 0 -2.994443 1.827605 0.867685 9 7 0 -4.420096 0.129847 0.477187 10 6 0 -4.659629 -1.041326 -0.228960 11 6 0 -3.712672 -1.634645 -0.947820 12 1 0 -4.657853 1.199961 2.202002 13 1 0 -5.475972 2.658265 0.442172 14 1 0 -6.733105 2.388320 1.636594 15 6 0 -0.946554 0.786926 -0.462285 16 6 0 -6.032189 -1.708114 -0.248243 17 1 0 -3.899233 -2.518221 -1.517782 18 1 0 -6.805777 1.561488 0.080437 19 1 0 -6.994385 -0.121905 1.850138 20 9 0 -7.019047 -0.826904 -0.300403 21 9 0 -6.228415 -2.485493 0.788807 22 9 0 -6.150855 -2.460296 -1.324907 23 6 0 0.123936 0.433946 0.327398 24 6 0 1.357132 1.059605 0.193340 25 6 0 1.478099 2.086456 -0.734724 26 6 0 0.410759 2.464092 -1.529888 27 6 0 -0.783128 1.798499 -1.386464 28 1 0 0.009581 -0.344093 1.057126 29 6 0 2.468833 0.586775 1.099435 30 17 0 2.965972 2.971451 -0.917095 31 1 0 0.496238 3.261195 -2.241299 32 9 0 -1.803507 2.140812 -2.149655 33 7 0 3.586606 0.129174 0.432593 34 8 0 2.354800 0.549093 2.278614 35 1 0 3.681245 0.313221 -0.541855 36 16 0 5.010866 -0.321266 1.205547 37 7 0 5.887309 -0.765737 -0.081071 38 8 0 4.716729 -1.461056 1.997565 39 8 0 5.595197 0.836660 1.786180 40 6 0 6.931383 0.116330 -0.600750 41 6 0 5.806572 -2.165885 -0.556715 42 1 0 7.896610 -0.369617 -0.533890 43 1 0 6.966550 1.018741 -0.015015 44 1 0 6.737244 0.373037 -1.634921 45 6 0 6.959003 -3.011734 -0.016550 46 6 0 5.718139 -2.220443 -2.081492 47 1 0 4.888915 -2.568263 -0.156360 48 1 0 6.818744 -4.047530 -0.309557 49 1 0 6.988910 -2.966652 1.064479 50 1 0 7.918633 -2.688043 -0.407061 51 1 0 5.537506 -3.242718 -2.394852 52 1 0 6.636553 -1.893527 -2.555492 53 1 0 4.901784 -1.609348 -2.452988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258883 0.0432852 0.0409263 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4210.2477271503 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999897 -0.014281 0.000826 -0.001014 Ang= -1.64 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34954131 A.U. after 13 cycles NFock= 13 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 0.001929011 -0.000701174 -0.002104712 2 6 -0.000178103 0.000651199 -0.000011563 3 8 0.000493187 0.000925657 0.000023897 4 8 -0.000785104 0.000452864 -0.000879737 5 6 0.001361505 -0.000276781 0.002621863 6 7 -0.000487085 -0.000225400 -0.000644518 7 6 0.000563487 -0.000077813 -0.001194182 8 8 0.000031113 0.000043021 0.000283177 9 7 -0.000968069 -0.001433938 0.001229058 10 6 -0.000654970 0.000899592 0.000178526 11 6 -0.000501131 -0.000014844 -0.000604237 12 1 -0.000151538 0.000608886 0.000026793 13 1 -0.000017031 -0.000183995 0.000180418 14 1 -0.000058281 -0.000066202 -0.000075189 15 6 -0.000067233 0.000327350 0.000031469 16 6 0.000060879 0.000101134 0.000132709 17 1 -0.000042851 -0.000186593 -0.000094805 18 1 -0.000364076 -0.000194176 0.000271628 19 1 -0.000919712 -0.000580972 0.001134885 20 9 0.001236837 0.000007952 0.000446248 21 9 -0.001047705 -0.000201096 -0.000149486 22 9 0.000345762 -0.000104705 -0.000881569 23 6 0.000103205 -0.000108914 -0.000826373 24 6 0.000925143 0.002199059 -0.000349700 25 6 -0.001026237 -0.000785528 0.000157125 26 6 0.000370077 -0.000213034 -0.000109268 27 6 0.000072459 0.000150227 0.000075410 28 1 -0.000043944 -0.000276748 -0.000273959 29 6 -0.000097606 0.003115046 0.002069610 30 17 0.000728663 0.000055369 0.000711890 31 1 0.000055748 0.000053843 -0.000115721 32 9 -0.000004841 0.000032323 -0.000106776 33 7 -0.000527275 -0.001723922 0.000224537 34 8 -0.000505553 -0.002546560 -0.000495110 35 1 -0.000100937 0.000134368 -0.000469298 36 16 -0.000770161 0.000497174 0.000287729 37 7 0.000459547 0.001212710 0.001368557 38 8 -0.000078733 -0.001245528 -0.000925425 39 8 0.000732571 -0.000103175 -0.000476086 40 6 -0.000086286 0.000439192 -0.000725591 41 6 -0.000533143 -0.000450248 -0.000509144 42 1 0.000229745 0.000088509 0.000271540 43 1 -0.000179267 0.000161357 0.000271370 44 1 -0.000224795 -0.000361834 0.000124517 45 6 -0.000560362 -0.000119984 0.000138263 46 6 0.000311825 -0.000316689 -0.000105802 47 1 0.000351781 -0.000102164 0.000224937 48 1 -0.000011674 0.000261203 -0.000150262 49 1 0.000136232 -0.000121321 -0.000072983 50 1 0.000131338 -0.000236825 0.000038003 51 1 -0.000121467 -0.000129992 -0.000134567 52 1 0.000318961 0.000484827 0.000171984 53 1 0.000166093 0.000187290 -0.000210083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115046 RMS 0.000718016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004822702 RMS 0.000662827 Search for a local minimum. Step number 23 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -7.36D-04 DEPred=-8.40D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.1967D+00 8.6158D-01 Trust test= 8.76D-01 RLast= 2.87D-01 DXMaxT set to 1.31D+00 ITU= 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00216 0.00230 0.00235 0.00269 Eigenvalues --- 0.00412 0.00522 0.00589 0.00597 0.00712 Eigenvalues --- 0.00828 0.00907 0.01086 0.01150 0.01202 Eigenvalues --- 0.01309 0.01368 0.01451 0.01544 0.01615 Eigenvalues --- 0.01675 0.01787 0.01927 0.02012 0.02087 Eigenvalues --- 0.02186 0.02268 0.02506 0.02543 0.02711 Eigenvalues --- 0.03576 0.03951 0.04370 0.04778 0.05266 Eigenvalues --- 0.05275 0.05382 0.05400 0.05597 0.05615 Eigenvalues --- 0.05662 0.05731 0.05829 0.06010 0.06452 Eigenvalues --- 0.07148 0.07330 0.08637 0.10994 0.11185 Eigenvalues --- 0.11603 0.12015 0.15432 0.15661 0.15817 Eigenvalues --- 0.15904 0.15964 0.15969 0.15982 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16014 Eigenvalues --- 0.16024 0.16070 0.16169 0.16327 0.17458 Eigenvalues --- 0.17876 0.18211 0.18564 0.19589 0.22435 Eigenvalues --- 0.22568 0.22910 0.23353 0.23424 0.23812 Eigenvalues --- 0.24116 0.24506 0.24592 0.24794 0.24893 Eigenvalues --- 0.24905 0.24987 0.24994 0.25009 0.25044 Eigenvalues --- 0.25319 0.25410 0.25939 0.26447 0.27452 Eigenvalues --- 0.27746 0.27881 0.28128 0.28539 0.29048 Eigenvalues --- 0.29699 0.30359 0.32243 0.32828 0.32874 Eigenvalues --- 0.33334 0.33526 0.33682 0.33712 0.33745 Eigenvalues --- 0.33763 0.33775 0.33787 0.33820 0.33829 Eigenvalues --- 0.33869 0.33929 0.33971 0.34011 0.34160 Eigenvalues --- 0.34382 0.34611 0.34919 0.35477 0.36759 Eigenvalues --- 0.37303 0.37390 0.38563 0.38839 0.39252 Eigenvalues --- 0.39480 0.41143 0.41831 0.42531 0.45312 Eigenvalues --- 0.47034 0.48471 0.49105 0.49627 0.49927 Eigenvalues --- 0.52740 0.54744 0.55110 0.57060 0.57508 Eigenvalues --- 0.59131 0.68227 0.71413 0.74504 0.88754 Eigenvalues --- 0.89326 0.91204 0.93174 RFO step: Lambda=-5.43888786D-04 EMin= 2.01288912D-03 Quartic linear search produced a step of 0.00516. Iteration 1 RMS(Cart)= 0.05924796 RMS(Int)= 0.00099339 Iteration 2 RMS(Cart)= 0.00182480 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87153 -0.00024 -0.00001 -0.00058 -0.00058 2.87095 R2 2.60484 -0.00044 -0.00002 -0.00196 -0.00198 2.60286 R3 2.84250 0.00036 0.00002 0.00255 0.00257 2.84507 R4 2.02767 0.00018 -0.00000 0.00050 0.00050 2.02817 R5 2.04306 -0.00013 0.00000 -0.00017 -0.00017 2.04289 R6 2.05039 0.00003 -0.00001 -0.00018 -0.00019 2.05020 R7 2.04509 0.00043 0.00000 0.00082 0.00082 2.04591 R8 1.78702 0.00102 0.00000 0.00210 0.00210 1.78912 R9 2.25047 0.00074 -0.00000 0.00079 0.00078 2.25126 R10 2.63215 0.00044 -0.00000 0.00083 0.00082 2.63298 R11 2.75303 0.00004 -0.00000 -0.00045 -0.00045 2.75258 R12 2.61749 0.00061 0.00000 0.00143 0.00143 2.61893 R13 2.69625 0.00054 0.00001 0.00229 0.00230 2.69855 R14 2.25704 -0.00006 -0.00000 -0.00019 -0.00019 2.25686 R15 2.61229 0.00047 0.00001 0.00177 0.00178 2.61407 R16 2.62370 -0.00026 -0.00000 0.00056 0.00056 2.62426 R17 2.51093 -0.00012 0.00000 -0.00049 -0.00049 2.51044 R18 2.88386 -0.00011 -0.00001 -0.00167 -0.00168 2.88218 R19 2.01800 0.00003 -0.00000 0.00022 0.00022 2.01822 R20 2.60079 -0.00028 -0.00001 -0.00075 -0.00076 2.60003 R21 2.60761 -0.00010 0.00001 0.00149 0.00149 2.60910 R22 2.50211 0.00113 0.00000 0.00229 0.00229 2.50441 R23 2.47712 0.00062 -0.00000 0.00168 0.00168 2.47880 R24 2.49205 -0.00088 -0.00001 -0.00242 -0.00243 2.48962 R25 2.62542 0.00024 0.00001 0.00133 0.00134 2.62676 R26 2.02732 0.00035 -0.00000 0.00040 0.00040 2.02772 R27 2.62553 0.00027 0.00001 -0.00166 -0.00164 2.62389 R28 2.85371 -0.00082 -0.00001 -0.00492 -0.00493 2.84878 R29 2.61446 0.00016 -0.00000 0.00012 0.00012 2.61459 R30 3.28956 0.00015 0.00002 0.00117 0.00118 3.29074 R31 2.59722 -0.00006 -0.00000 -0.00008 -0.00008 2.59714 R32 2.02544 -0.00002 -0.00000 -0.00010 -0.00010 2.02533 R33 2.49330 -0.00011 -0.00001 -0.00065 -0.00066 2.49264 R34 2.60720 -0.00103 -0.00002 -0.00283 -0.00285 2.60435 R35 2.23985 0.00147 0.00001 0.00239 0.00239 2.24225 R36 1.88251 -0.00034 -0.00000 0.00003 0.00003 1.88254 R37 3.17838 0.00031 0.00001 0.00275 0.00277 3.18114 R38 3.05943 0.00083 -0.00003 -0.00072 -0.00075 3.05868 R39 2.68110 0.00127 -0.00000 0.00187 0.00186 2.68297 R40 2.68539 0.00074 -0.00001 0.00114 0.00114 2.68652 R41 2.76327 0.00020 -0.00001 0.00031 0.00030 2.76357 R42 2.79856 -0.00021 -0.00001 -0.00046 -0.00047 2.79810 R43 2.04604 -0.00020 -0.00001 -0.00067 -0.00068 2.04536 R44 2.03413 -0.00027 0.00000 -0.00051 -0.00051 2.03362 R45 2.04676 0.00002 -0.00000 0.00008 0.00008 2.04684 R46 2.88784 0.00012 0.00000 0.00042 0.00042 2.88827 R47 2.88809 -0.00035 -0.00000 -0.00132 -0.00132 2.88677 R48 2.03905 0.00005 0.00000 0.00090 0.00091 2.03996 R49 2.05138 -0.00008 -0.00000 -0.00012 -0.00012 2.05125 R50 2.04541 0.00014 0.00000 0.00019 0.00019 2.04559 R51 2.05117 -0.00023 -0.00000 -0.00035 -0.00035 2.05082 R52 2.04917 0.00012 -0.00000 0.00021 0.00021 2.04938 R53 2.04844 0.00051 -0.00000 0.00110 0.00110 2.04954 R54 2.05092 -0.00012 0.00000 -0.00020 -0.00020 2.05072 A1 1.99209 0.00026 -0.00004 -0.00332 -0.00340 1.98868 A2 1.95897 -0.00055 0.00000 -0.00583 -0.00586 1.95311 A3 1.90213 0.00024 0.00003 0.00696 0.00700 1.90913 A4 1.92428 -0.00061 0.00008 -0.00417 -0.00414 1.92014 A5 1.86535 0.00039 -0.00006 0.00608 0.00602 1.87136 A6 1.80935 0.00035 -0.00001 0.00172 0.00173 1.81108 A7 1.91478 0.00039 0.00001 0.00320 0.00321 1.91799 A8 1.89887 -0.00012 -0.00002 -0.00179 -0.00181 1.89706 A9 1.95626 -0.00040 -0.00000 -0.00214 -0.00215 1.95412 A10 1.88889 -0.00000 0.00002 0.00189 0.00191 1.89080 A11 1.90253 -0.00000 0.00001 0.00048 0.00049 1.90302 A12 1.90130 0.00016 -0.00002 -0.00153 -0.00156 1.89973 A13 1.93868 0.00039 -0.00004 -0.00023 -0.00028 1.93841 A14 2.12511 -0.00021 -0.00000 -0.00047 -0.00046 2.12464 A15 2.16924 0.00004 0.00000 -0.00024 -0.00023 2.16901 A16 1.98833 0.00020 -0.00000 0.00090 0.00087 1.98920 A17 2.17857 0.00001 0.00000 0.00004 0.00002 2.17859 A18 2.06135 -0.00026 -0.00000 -0.00115 -0.00115 2.06020 A19 2.04166 0.00025 -0.00000 0.00076 0.00076 2.04242 A20 2.10741 0.00019 -0.00001 -0.00017 -0.00018 2.10722 A21 2.05339 -0.00042 0.00001 -0.00008 -0.00009 2.05330 A22 2.12219 0.00023 0.00001 0.00033 0.00034 2.12252 A23 1.97250 0.00018 -0.00002 -0.00303 -0.00305 1.96945 A24 2.21722 -0.00025 0.00004 0.00466 0.00470 2.22192 A25 2.09131 0.00007 -0.00002 -0.00134 -0.00138 2.08993 A26 2.12807 0.00055 0.00001 0.00280 0.00280 2.13087 A27 2.12959 -0.00149 -0.00002 -0.00319 -0.00320 2.12639 A28 2.02534 0.00094 0.00001 0.00027 0.00028 2.02561 A29 2.12012 -0.00037 0.00000 -0.00124 -0.00125 2.11887 A30 2.02892 0.00034 -0.00000 0.00207 0.00207 2.03099 A31 2.13379 0.00003 0.00000 -0.00084 -0.00083 2.13295 A32 2.12072 -0.00024 -0.00001 -0.00180 -0.00181 2.11891 A33 2.09071 0.00046 0.00001 0.00272 0.00273 2.09344 A34 2.07166 -0.00022 -0.00000 -0.00085 -0.00086 2.07080 A35 1.96065 -0.00102 -0.00003 -0.00264 -0.00267 1.95799 A36 1.96466 0.00051 -0.00001 0.00123 0.00122 1.96588 A37 1.91821 -0.00001 0.00004 -0.00157 -0.00153 1.91668 A38 1.89050 0.00069 -0.00002 0.00432 0.00430 1.89480 A39 1.85498 0.00047 0.00001 0.00190 0.00190 1.85689 A40 1.86940 -0.00063 0.00002 -0.00320 -0.00319 1.86621 A41 2.11712 0.00050 0.00002 0.00115 0.00118 2.11830 A42 2.08677 -0.00030 -0.00000 -0.00047 -0.00047 2.08629 A43 2.07928 -0.00020 -0.00002 -0.00068 -0.00070 2.07857 A44 2.06527 -0.00029 -0.00003 -0.00088 -0.00092 2.06435 A45 2.04266 -0.00454 -0.00007 -0.01214 -0.01226 2.03040 A46 2.17500 0.00482 0.00010 0.01269 0.01274 2.18774 A47 2.11587 -0.00031 0.00001 0.00040 0.00040 2.11627 A48 2.11781 0.00175 0.00004 0.00127 0.00127 2.11908 A49 2.04926 -0.00145 -0.00006 -0.00199 -0.00209 2.04717 A50 2.06916 0.00038 0.00001 0.00056 0.00058 2.06974 A51 2.12111 -0.00031 -0.00001 -0.00119 -0.00120 2.11990 A52 2.09290 -0.00008 -0.00000 0.00063 0.00062 2.09352 A53 2.12679 -0.00007 -0.00001 -0.00055 -0.00057 2.12622 A54 2.07832 0.00003 0.00001 0.00059 0.00060 2.07892 A55 2.07806 0.00004 0.00000 -0.00006 -0.00006 2.07800 A56 1.99354 0.00353 0.00009 0.00905 0.00910 2.00264 A57 2.13656 -0.00326 -0.00005 -0.00989 -0.00998 2.12658 A58 2.15106 -0.00036 -0.00004 -0.00010 -0.00018 2.15088 A59 2.08114 0.00093 0.00003 0.00302 0.00301 2.08415 A60 2.15647 -0.00124 -0.00007 -0.00703 -0.00713 2.14934 A61 2.00267 0.00025 0.00000 -0.00018 -0.00021 2.00246 A62 1.73830 -0.00021 -0.00000 -0.00099 -0.00099 1.73731 A63 1.87145 -0.00053 -0.00001 -0.00180 -0.00181 1.86963 A64 1.89416 -0.00002 -0.00001 0.00125 0.00124 1.89540 A65 1.91274 0.00083 -0.00000 0.00257 0.00257 1.91531 A66 1.90267 0.00034 -0.00002 -0.00031 -0.00033 1.90234 A67 2.10804 -0.00041 0.00004 -0.00082 -0.00078 2.10725 A68 2.09828 0.00120 -0.00001 0.00417 0.00414 2.10243 A69 2.07749 -0.00110 -0.00002 -0.00518 -0.00523 2.07226 A70 2.08874 -0.00008 0.00004 0.00341 0.00343 2.09217 A71 1.92181 0.00051 -0.00002 0.00164 0.00161 1.92342 A72 1.91309 0.00041 0.00001 0.00319 0.00321 1.91629 A73 1.93299 -0.00085 0.00002 -0.00473 -0.00472 1.92828 A74 1.88972 -0.00015 0.00001 0.00120 0.00119 1.89091 A75 1.90195 0.00001 -0.00000 -0.00059 -0.00060 1.90135 A76 1.90364 0.00008 -0.00001 -0.00061 -0.00061 1.90302 A77 1.94837 0.00046 -0.00003 0.00009 0.00006 1.94843 A78 1.93621 -0.00095 0.00002 -0.00572 -0.00570 1.93051 A79 1.85434 0.00007 -0.00000 0.00012 0.00011 1.85445 A80 1.95684 0.00043 0.00002 0.00305 0.00307 1.95991 A81 1.87946 -0.00014 0.00001 0.00456 0.00457 1.88403 A82 1.88352 0.00014 -0.00002 -0.00199 -0.00203 1.88150 A83 1.91271 0.00047 0.00003 0.00538 0.00542 1.91813 A84 1.92923 -0.00023 -0.00002 -0.00245 -0.00248 1.92676 A85 1.95464 -0.00023 -0.00002 -0.00407 -0.00409 1.95055 A86 1.88903 -0.00004 0.00001 0.00113 0.00113 1.89017 A87 1.87724 -0.00009 0.00001 0.00103 0.00105 1.87829 A88 1.89914 0.00013 -0.00001 -0.00079 -0.00082 1.89832 A89 1.90880 -0.00017 -0.00002 -0.00193 -0.00195 1.90684 A90 1.95678 0.00011 0.00002 0.00184 0.00186 1.95864 A91 1.94435 -0.00023 0.00001 -0.00106 -0.00104 1.94331 A92 1.87453 0.00017 0.00000 0.00223 0.00223 1.87676 A93 1.88242 0.00024 -0.00000 0.00140 0.00140 1.88382 A94 1.89421 -0.00010 -0.00001 -0.00236 -0.00237 1.89185 D1 3.05822 0.00072 -0.00006 0.01431 0.01424 3.07246 D2 0.99488 0.00057 -0.00008 0.01123 0.01114 1.00601 D3 -1.10885 0.00071 -0.00004 0.01571 0.01565 -1.09319 D4 -1.01930 -0.00038 0.00002 0.00077 0.00080 -1.01850 D5 -3.08264 -0.00053 -0.00000 -0.00231 -0.00230 -3.08495 D6 1.09682 -0.00039 0.00004 0.00217 0.00222 1.09903 D7 0.97466 -0.00012 0.00002 0.00379 0.00381 0.97847 D8 -1.08868 -0.00027 -0.00000 0.00071 0.00071 -1.08797 D9 3.09078 -0.00013 0.00004 0.00519 0.00522 3.09601 D10 0.32953 0.00005 -0.00059 -0.00496 -0.00554 0.32399 D11 -1.89411 0.00111 -0.00063 0.00918 0.00855 -1.88556 D12 2.43372 0.00079 -0.00062 0.00600 0.00539 2.43911 D13 1.50728 0.00033 0.00003 0.01051 0.01052 1.51780 D14 -1.70568 0.00042 0.00002 0.01513 0.01514 -1.69053 D15 -2.53406 -0.00026 0.00004 -0.00198 -0.00193 -2.53599 D16 0.53617 -0.00017 0.00004 0.00264 0.00269 0.53886 D17 -0.54279 0.00011 -0.00000 0.00409 0.00408 -0.53871 D18 2.52744 0.00020 -0.00001 0.00871 0.00870 2.53614 D19 3.12842 0.00047 -0.00008 -0.00717 -0.00725 3.12117 D20 0.04965 0.00052 -0.00005 -0.00033 -0.00039 0.04925 D21 0.01979 -0.00042 -0.00003 -0.01341 -0.01344 0.00635 D22 -3.05899 -0.00037 0.00000 -0.00657 -0.00658 -3.06557 D23 3.11765 -0.00042 0.00007 0.00279 0.00286 3.12051 D24 -0.05199 -0.00051 0.00006 0.00221 0.00227 -0.04971 D25 -0.05786 0.00049 0.00001 0.00921 0.00923 -0.04863 D26 3.05569 0.00040 0.00001 0.00863 0.00864 3.06433 D27 -3.09346 0.00034 0.00005 0.00943 0.00946 -3.08400 D28 0.06931 0.00002 0.00003 0.00560 0.00562 0.07493 D29 -0.01404 0.00028 0.00002 0.00260 0.00261 -0.01143 D30 -3.13446 -0.00004 -0.00000 -0.00123 -0.00124 -3.13569 D31 -1.43514 0.00001 0.00002 -0.01005 -0.01003 -1.44517 D32 1.69160 0.00006 0.00003 -0.00426 -0.00424 1.68737 D33 1.76431 0.00006 0.00005 -0.00374 -0.00369 1.76062 D34 -1.39213 0.00011 0.00006 0.00205 0.00210 -1.39003 D35 2.95244 0.00039 -0.00001 0.01195 0.01192 2.96436 D36 -0.12350 0.00032 -0.00001 0.00742 0.00740 -0.11610 D37 -0.16778 0.00007 -0.00003 0.00809 0.00804 -0.15974 D38 3.03946 0.00001 -0.00003 0.00356 0.00353 3.04299 D39 -2.97588 -0.00030 0.00000 -0.01621 -0.01622 -2.99210 D40 0.18741 -0.00019 0.00002 -0.00981 -0.00980 0.17761 D41 0.09000 -0.00021 -0.00001 -0.01135 -0.01136 0.07864 D42 -3.02990 -0.00009 0.00002 -0.00495 -0.00493 -3.03483 D43 0.00495 -0.00020 0.00000 0.00254 0.00255 0.00750 D44 -3.10690 -0.00010 0.00001 0.00311 0.00312 -3.10378 D45 3.12607 -0.00034 -0.00002 -0.00355 -0.00358 3.12250 D46 0.01422 -0.00024 -0.00001 -0.00298 -0.00300 0.01122 D47 0.67093 -0.00000 0.00008 0.00911 0.00919 0.68012 D48 -1.46876 -0.00053 0.00014 0.00447 0.00462 -1.46415 D49 2.73234 -0.00006 0.00010 0.00878 0.00889 2.74123 D50 -2.45017 0.00011 0.00010 0.01512 0.01522 -2.43495 D51 1.69332 -0.00042 0.00016 0.01049 0.01064 1.70396 D52 -0.38876 0.00005 0.00012 0.01480 0.01492 -0.37384 D53 3.10870 -0.00009 0.00002 -0.00113 -0.00111 3.10760 D54 -0.02511 -0.00011 0.00002 -0.00190 -0.00187 -0.02698 D55 -0.01820 -0.00015 0.00001 -0.00689 -0.00685 -0.02505 D56 3.13117 -0.00016 0.00001 -0.00766 -0.00762 3.12355 D57 -3.13568 -0.00005 0.00003 -0.00406 -0.00403 -3.13972 D58 0.01162 0.00006 0.00002 -0.00014 -0.00012 0.01150 D59 -0.00852 0.00000 0.00004 0.00156 0.00159 -0.00693 D60 3.13878 0.00010 0.00003 0.00548 0.00550 -3.13890 D61 0.03391 0.00014 -0.00008 0.00570 0.00560 0.03951 D62 -3.13082 -0.00013 -0.00002 -0.00936 -0.00927 -3.14008 D63 -3.11543 0.00015 -0.00007 0.00647 0.00636 -3.10907 D64 0.00303 -0.00012 -0.00002 -0.00859 -0.00851 -0.00547 D65 -0.02380 0.00003 0.00010 0.00086 0.00096 -0.02284 D66 3.09318 -0.00039 0.00003 -0.01476 -0.01477 3.07841 D67 -3.14036 0.00045 0.00004 0.01753 0.01768 -3.12268 D68 -0.02338 0.00003 -0.00003 0.00191 0.00195 -0.02143 D69 2.12852 -0.00041 0.00030 0.03305 0.03338 2.16190 D70 -0.94675 0.00102 0.00030 0.04853 0.04881 -0.89795 D71 -1.03781 -0.00078 0.00036 0.01671 0.01709 -1.02072 D72 2.17010 0.00065 0.00035 0.03219 0.03252 2.20261 D73 -0.00161 -0.00015 -0.00005 -0.00594 -0.00597 -0.00758 D74 3.13213 -0.00015 -0.00006 -0.00563 -0.00569 3.12644 D75 -3.11952 0.00021 0.00002 0.00904 0.00908 -3.11043 D76 0.01422 0.00021 0.00001 0.00935 0.00937 0.02359 D77 0.01823 0.00015 -0.00002 0.00476 0.00472 0.02295 D78 -3.12907 0.00004 -0.00001 0.00084 0.00081 -3.12826 D79 -3.11563 0.00015 -0.00001 0.00446 0.00445 -3.11118 D80 0.02025 0.00005 -0.00000 0.00054 0.00054 0.02079 D81 0.22757 0.00085 0.00005 0.02041 0.02048 0.24806 D82 3.04200 0.00073 -0.00007 0.00495 0.00490 3.04690 D83 -2.98096 -0.00072 0.00005 0.00437 0.00440 -2.97656 D84 -0.16653 -0.00084 -0.00007 -0.01109 -0.01119 -0.17772 D85 3.12794 0.00005 0.00010 0.01128 0.01137 3.13931 D86 1.13636 -0.00060 0.00011 0.00945 0.00955 1.14591 D87 -1.16729 0.00032 0.00007 0.01091 0.01098 -1.15631 D88 -0.32754 0.00007 -0.00000 -0.00294 -0.00293 -0.33047 D89 -2.31912 -0.00058 0.00000 -0.00476 -0.00475 -2.32388 D90 1.66042 0.00035 -0.00003 -0.00330 -0.00332 1.65710 D91 1.80272 0.00023 -0.00001 0.01370 0.01371 1.81643 D92 -1.54588 0.00032 0.00010 0.02726 0.02735 -1.51854 D93 -2.52097 -0.00018 -0.00002 0.01210 0.01209 -2.50888 D94 0.41361 -0.00009 0.00008 0.02566 0.02573 0.43934 D95 -0.17865 0.00023 0.00001 0.01287 0.01289 -0.16577 D96 2.75593 0.00032 0.00011 0.02643 0.02653 2.78245 D97 2.06333 0.00016 0.00015 0.00491 0.00508 2.06841 D98 -0.01376 -0.00022 0.00015 0.00047 0.00064 -0.01313 D99 -2.11502 -0.00005 0.00013 0.00217 0.00233 -2.11269 D100 -0.86992 0.00019 0.00005 -0.00772 -0.00769 -0.87761 D101 -2.94701 -0.00019 0.00005 -0.01216 -0.01214 -2.95914 D102 1.23492 -0.00002 0.00004 -0.01046 -0.01045 1.22447 D103 -1.69463 0.00010 -0.00014 0.01682 0.01669 -1.67793 D104 2.39235 -0.00008 -0.00016 0.01712 0.01697 2.40931 D105 0.34963 0.00021 -0.00015 0.02241 0.02228 0.37191 D106 1.24111 0.00034 -0.00005 0.03040 0.03035 1.27145 D107 -0.95511 0.00016 -0.00007 0.03070 0.03062 -0.92449 D108 -2.99782 0.00046 -0.00005 0.03599 0.03593 -2.96189 D109 3.05209 0.00034 0.00009 0.02627 0.02637 3.07846 D110 0.97152 0.00023 0.00008 0.02301 0.02310 0.99462 D111 -1.14928 0.00038 0.00012 0.02855 0.02866 -1.12062 D112 -1.04629 -0.00024 0.00012 0.02110 0.02121 -1.02507 D113 -3.12686 -0.00035 0.00010 0.01784 0.01794 -3.10891 D114 1.03553 -0.00019 0.00014 0.02338 0.02351 1.05904 D115 1.02308 0.00009 0.00011 0.02334 0.02345 1.04653 D116 -1.05750 -0.00002 0.00009 0.02008 0.02018 -1.03731 D117 3.10490 0.00014 0.00013 0.02562 0.02575 3.13064 D118 -3.02076 0.00022 0.00009 0.00493 0.00502 -3.01574 D119 1.18523 0.00005 0.00009 0.00227 0.00236 1.18759 D120 -0.94150 0.00027 0.00008 0.00477 0.00485 -0.93665 D121 1.07095 0.00002 0.00010 0.00692 0.00702 1.07797 D122 -1.00625 -0.00014 0.00010 0.00426 0.00435 -1.00189 D123 -3.13298 0.00007 0.00009 0.00676 0.00685 -3.12613 D124 -0.99601 -0.00014 0.00009 0.00079 0.00089 -0.99513 D125 -3.07321 -0.00031 0.00009 -0.00187 -0.00178 -3.07498 D126 1.08325 -0.00009 0.00008 0.00063 0.00071 1.08396 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.315097 0.001800 NO RMS Displacement 0.060037 0.001200 NO Predicted change in Energy=-2.781230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.323453 0.758111 1.505756 2 6 0 -6.138705 1.891291 0.906295 3 8 0 -6.081909 -0.203831 2.135491 4 8 0 -1.500701 -1.535915 -1.723310 5 6 0 -2.383520 -1.055287 -1.083890 6 7 0 -2.209837 0.127025 -0.367448 7 6 0 -3.196688 0.753495 0.377072 8 8 0 -2.984125 1.797663 0.916359 9 7 0 -4.419617 0.116386 0.486962 10 6 0 -4.665272 -1.035035 -0.249495 11 6 0 -3.729488 -1.605780 -1.000087 12 1 0 -4.644182 1.155317 2.235624 13 1 0 -5.478413 2.640258 0.491879 14 1 0 -6.725609 2.351923 1.693960 15 6 0 -0.950375 0.792805 -0.465943 16 6 0 -6.038532 -1.698260 -0.271413 17 1 0 -3.925595 -2.471713 -1.593653 18 1 0 -6.807889 1.542131 0.130147 19 1 0 -6.985959 -0.160031 1.857763 20 9 0 -7.022429 -0.810852 -0.299820 21 9 0 -6.228433 -2.499788 0.749426 22 9 0 -6.164665 -2.428223 -1.360870 23 6 0 0.123996 0.412147 0.304679 24 6 0 1.360694 1.034349 0.179762 25 6 0 1.478499 2.090315 -0.714107 26 6 0 0.405488 2.501637 -1.484662 27 6 0 -0.789780 1.835477 -1.356625 28 1 0 0.010443 -0.385449 1.013428 29 6 0 2.458953 0.525823 1.078550 30 17 0 2.962784 2.987875 -0.868072 31 1 0 0.488862 3.325049 -2.165625 32 9 0 -1.814617 2.210008 -2.097792 33 7 0 3.594417 0.105050 0.420516 34 8 0 2.309882 0.420154 2.250942 35 1 0 3.722590 0.346612 -0.537411 36 16 0 4.995922 -0.376594 1.219017 37 7 0 5.920867 -0.740591 -0.058397 38 8 0 4.682113 -1.560686 1.936778 39 8 0 5.549045 0.751387 1.884443 40 6 0 6.986104 0.166115 -0.484808 41 6 0 5.839730 -2.103849 -0.630571 42 1 0 7.946700 -0.328152 -0.418079 43 1 0 7.005523 1.031694 0.154316 44 1 0 6.825331 0.485459 -1.507238 45 6 0 6.942949 -3.010392 -0.085492 46 6 0 5.837742 -2.047070 -2.157126 47 1 0 4.890200 -2.508293 -0.314119 48 1 0 6.819312 -4.016781 -0.472990 49 1 0 6.895779 -3.054084 0.995078 50 1 0 7.929091 -2.664549 -0.378201 51 1 0 5.650009 -3.039646 -2.551664 52 1 0 6.788628 -1.711297 -2.556335 53 1 0 5.059120 -1.387739 -2.526827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2264649 0.0431719 0.0408885 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4209.3299939391 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.014627 0.000639 -0.000231 Ang= -1.68 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34987628 A.U. after 13 cycles NFock= 13 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 -0.000013601 -0.000770894 0.000432958 2 6 0.000380407 0.000242726 -0.000350313 3 8 0.000929069 -0.000748165 -0.000339175 4 8 -0.000161270 -0.000069752 -0.000696762 5 6 0.000657620 0.000440813 0.001728064 6 7 -0.000130512 0.000211729 -0.000174990 7 6 -0.000105746 -0.000049000 -0.000334567 8 8 0.000053135 0.000117870 0.000142152 9 7 -0.000717445 0.001036718 0.000009643 10 6 0.000837452 0.000049663 0.000196259 11 6 -0.000254510 0.000296287 -0.000621265 12 1 -0.000287645 0.000101957 0.000279738 13 1 0.000083977 -0.000117746 0.000040218 14 1 0.000326024 0.000043880 0.000013458 15 6 0.000201401 -0.000198288 0.000033100 16 6 -0.000268362 0.000154609 -0.000684026 17 1 0.000058988 0.000060152 -0.000291803 18 1 -0.000106319 0.000205813 -0.000103550 19 1 -0.001010755 0.000356543 0.000088165 20 9 -0.000439980 -0.000229476 -0.000220506 21 9 0.000364750 -0.000217131 0.000386022 22 9 -0.000036422 -0.000568205 0.000596109 23 6 -0.000349446 -0.000327078 -0.000081519 24 6 0.001394539 0.000794777 0.000029528 25 6 0.000062478 -0.000592530 -0.000394056 26 6 -0.000198204 -0.000139161 0.000261138 27 6 -0.000120065 -0.000112932 -0.000338649 28 1 0.000065570 -0.000009730 -0.000093623 29 6 -0.000588120 0.000850437 0.000544433 30 17 -0.000022776 0.000172360 0.000652908 31 1 0.000035202 -0.000022186 -0.000008701 32 9 -0.000064014 -0.000092619 0.000074357 33 7 -0.000157609 -0.000285166 -0.000678283 34 8 -0.000624279 -0.000772124 0.000171184 35 1 0.000199240 0.000040891 -0.000337097 36 16 -0.000279511 0.000193127 -0.000752713 37 7 0.000690769 0.000293377 0.000301088 38 8 0.000567712 -0.000140654 0.000097772 39 8 0.000002721 -0.000303272 0.000130050 40 6 -0.000334240 0.000114194 0.000237881 41 6 -0.000338161 0.000119270 -0.000028692 42 1 -0.000055045 0.000114418 -0.000037937 43 1 -0.000086185 -0.000290177 -0.000067287 44 1 0.000026511 0.000026492 -0.000075524 45 6 0.000176994 -0.000214799 -0.000020738 46 6 -0.000452100 -0.000018508 0.000178180 47 1 0.000038763 0.000101945 -0.000088401 48 1 0.000083340 0.000038728 0.000075602 49 1 -0.000010060 0.000027690 0.000047135 50 1 -0.000043378 -0.000033236 0.000057509 51 1 -0.000013298 0.000127482 0.000145970 52 1 -0.000024730 0.000005518 -0.000068313 53 1 0.000057124 -0.000016636 -0.000062128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728064 RMS 0.000382679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002521945 RMS 0.000360462 Search for a local minimum. Step number 24 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -3.35D-04 DEPred=-2.78D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.1967D+00 4.6550D-01 Trust test= 1.20D+00 RLast= 1.55D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00198 0.00229 0.00232 0.00235 0.00253 Eigenvalues --- 0.00362 0.00501 0.00542 0.00595 0.00686 Eigenvalues --- 0.00827 0.00888 0.01083 0.01167 0.01218 Eigenvalues --- 0.01306 0.01372 0.01462 0.01555 0.01625 Eigenvalues --- 0.01731 0.01781 0.01930 0.02022 0.02097 Eigenvalues --- 0.02249 0.02317 0.02494 0.02560 0.02818 Eigenvalues --- 0.03618 0.03878 0.04342 0.04712 0.05254 Eigenvalues --- 0.05357 0.05403 0.05502 0.05589 0.05611 Eigenvalues --- 0.05661 0.05804 0.05942 0.06040 0.06404 Eigenvalues --- 0.07183 0.07339 0.08666 0.11068 0.11173 Eigenvalues --- 0.11524 0.12108 0.15412 0.15529 0.15819 Eigenvalues --- 0.15899 0.15963 0.15968 0.15983 0.15997 Eigenvalues --- 0.15999 0.16001 0.16001 0.16009 0.16012 Eigenvalues --- 0.16027 0.16142 0.16229 0.16456 0.17465 Eigenvalues --- 0.17808 0.18167 0.18548 0.19591 0.21635 Eigenvalues --- 0.22440 0.22908 0.23163 0.23431 0.23568 Eigenvalues --- 0.24111 0.24507 0.24560 0.24809 0.24901 Eigenvalues --- 0.24923 0.24994 0.24999 0.25012 0.25220 Eigenvalues --- 0.25329 0.25629 0.25940 0.26772 0.27316 Eigenvalues --- 0.27783 0.28005 0.28157 0.28478 0.28947 Eigenvalues --- 0.30004 0.30611 0.31923 0.32828 0.32916 Eigenvalues --- 0.33267 0.33529 0.33679 0.33691 0.33737 Eigenvalues --- 0.33766 0.33777 0.33783 0.33821 0.33863 Eigenvalues --- 0.33874 0.33931 0.34001 0.34048 0.34097 Eigenvalues --- 0.34289 0.34606 0.34931 0.35536 0.36896 Eigenvalues --- 0.37281 0.37454 0.38565 0.38850 0.39371 Eigenvalues --- 0.39632 0.41253 0.41605 0.42642 0.44615 Eigenvalues --- 0.46839 0.47461 0.49103 0.49923 0.50814 Eigenvalues --- 0.52998 0.54739 0.55074 0.57087 0.57522 Eigenvalues --- 0.59112 0.65256 0.71413 0.73456 0.88749 Eigenvalues --- 0.89379 0.91831 0.93167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 RFO step: Lambda=-5.25892281D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27606 -1.27606 Iteration 1 RMS(Cart)= 0.15266897 RMS(Int)= 0.00346254 Iteration 2 RMS(Cart)= 0.00936027 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00004107 RMS(Int)= 0.00004566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87095 0.00016 -0.00075 0.00055 -0.00020 2.87075 R2 2.60286 0.00044 -0.00253 -0.00157 -0.00410 2.59876 R3 2.84507 0.00064 0.00328 0.00634 0.00962 2.85469 R4 2.02817 -0.00030 0.00064 -0.00166 -0.00102 2.02715 R5 2.04289 -0.00006 -0.00021 -0.00007 -0.00028 2.04261 R6 2.05020 0.00019 -0.00024 -0.00019 -0.00042 2.04978 R7 2.04591 -0.00013 0.00105 -0.00033 0.00072 2.04663 R8 1.78912 -0.00037 0.00268 -0.00214 0.00054 1.78966 R9 2.25126 -0.00004 0.00100 -0.00112 -0.00012 2.25114 R10 2.63298 -0.00024 0.00105 -0.00158 -0.00053 2.63244 R11 2.75258 0.00003 -0.00057 0.00027 -0.00031 2.75228 R12 2.61893 -0.00016 0.00183 -0.00069 0.00114 2.62007 R13 2.69855 -0.00054 0.00294 -0.00385 -0.00091 2.69764 R14 2.25686 0.00003 -0.00024 0.00010 -0.00013 2.25673 R15 2.61407 -0.00004 0.00227 -0.00090 0.00138 2.61545 R16 2.62426 -0.00026 0.00071 -0.00148 -0.00077 2.62350 R17 2.51044 0.00040 -0.00062 0.00103 0.00041 2.51085 R18 2.88218 0.00091 -0.00214 0.00197 -0.00017 2.88202 R19 2.01822 -0.00020 0.00028 -0.00058 -0.00030 2.01792 R20 2.60003 -0.00017 -0.00098 -0.00021 -0.00119 2.59884 R21 2.60910 -0.00066 0.00190 -0.00350 -0.00161 2.60749 R22 2.50441 -0.00032 0.00293 -0.00036 0.00256 2.50697 R23 2.47880 -0.00030 0.00214 -0.00145 0.00069 2.47949 R24 2.48962 0.00042 -0.00310 -0.00018 -0.00329 2.48633 R25 2.62676 0.00038 0.00171 0.00209 0.00381 2.63057 R26 2.02772 0.00003 0.00051 -0.00104 -0.00053 2.02719 R27 2.62389 0.00026 -0.00210 0.00211 0.00003 2.62392 R28 2.84878 0.00056 -0.00629 0.00632 0.00004 2.84882 R29 2.61459 0.00028 0.00016 0.00036 0.00052 2.61511 R30 3.29074 0.00004 0.00151 0.00178 0.00329 3.29403 R31 2.59714 -0.00023 -0.00011 -0.00031 -0.00043 2.59671 R32 2.02533 0.00000 -0.00013 -0.00003 -0.00016 2.02518 R33 2.49264 0.00009 -0.00084 -0.00045 -0.00129 2.49135 R34 2.60435 -0.00017 -0.00364 0.00127 -0.00237 2.60199 R35 2.24225 0.00011 0.00306 -0.00068 0.00238 2.24462 R36 1.88254 -0.00027 0.00003 -0.00069 -0.00065 1.88188 R37 3.18114 0.00002 0.00353 0.00088 0.00441 3.18556 R38 3.05868 0.00071 -0.00096 0.00240 0.00144 3.06011 R39 2.68297 -0.00032 0.00238 -0.00324 -0.00087 2.68210 R40 2.68652 -0.00018 0.00145 -0.00207 -0.00062 2.68590 R41 2.76357 -0.00020 0.00039 -0.00158 -0.00119 2.76238 R42 2.79810 0.00054 -0.00060 0.00228 0.00168 2.79978 R43 2.04536 0.00013 -0.00087 0.00065 -0.00022 2.04514 R44 2.03362 -0.00006 -0.00065 0.00038 -0.00028 2.03334 R45 2.04684 -0.00006 0.00010 -0.00019 -0.00009 2.04675 R46 2.88827 -0.00031 0.00054 -0.00132 -0.00078 2.88749 R47 2.88677 0.00030 -0.00169 0.00207 0.00038 2.88715 R48 2.03996 -0.00011 0.00116 -0.00079 0.00037 2.04033 R49 2.05125 -0.00007 -0.00016 -0.00019 -0.00034 2.05091 R50 2.04559 -0.00006 0.00024 -0.00028 -0.00004 2.04556 R51 2.05082 -0.00004 -0.00045 0.00019 -0.00026 2.05057 R52 2.04938 0.00001 0.00027 -0.00018 0.00009 2.04947 R53 2.04954 0.00000 0.00140 -0.00080 0.00060 2.05014 R54 2.05072 0.00000 -0.00026 0.00018 -0.00008 2.05064 A1 1.98868 0.00043 -0.00434 0.00341 -0.00100 1.98768 A2 1.95311 0.00005 -0.00748 0.00259 -0.00494 1.94817 A3 1.90913 -0.00030 0.00893 -0.00412 0.00481 1.91394 A4 1.92014 -0.00022 -0.00528 0.01683 0.01150 1.93164 A5 1.87136 0.00000 0.00768 -0.01266 -0.00496 1.86641 A6 1.81108 -0.00000 0.00220 -0.00819 -0.00595 1.80513 A7 1.91799 0.00014 0.00409 0.00132 0.00542 1.92341 A8 1.89706 0.00030 -0.00231 0.00154 -0.00079 1.89628 A9 1.95412 -0.00026 -0.00274 -0.00209 -0.00484 1.94928 A10 1.89080 -0.00023 0.00244 0.00043 0.00286 1.89367 A11 1.90302 -0.00003 0.00063 -0.00143 -0.00080 1.90222 A12 1.89973 0.00007 -0.00200 0.00031 -0.00171 1.89802 A13 1.93841 0.00050 -0.00035 0.00079 0.00044 1.93885 A14 2.12464 -0.00009 -0.00059 0.00114 0.00045 2.12509 A15 2.16901 0.00017 -0.00030 0.00103 0.00064 2.16965 A16 1.98920 -0.00006 0.00111 -0.00168 -0.00075 1.98844 A17 2.17859 0.00011 0.00003 0.00091 0.00087 2.17946 A18 2.06020 -0.00008 -0.00147 0.00234 0.00089 2.06110 A19 2.04242 -0.00003 0.00096 -0.00306 -0.00208 2.04034 A20 2.10722 -0.00006 -0.00023 -0.00105 -0.00127 2.10596 A21 2.05330 -0.00008 -0.00011 0.00114 0.00094 2.05425 A22 2.12252 0.00015 0.00043 -0.00001 0.00043 2.12296 A23 1.96945 0.00031 -0.00389 -0.00270 -0.00658 1.96287 A24 2.22192 -0.00060 0.00600 0.00316 0.00918 2.23110 A25 2.08993 0.00029 -0.00175 -0.00032 -0.00215 2.08778 A26 2.13087 -0.00035 0.00357 -0.00074 0.00276 2.13363 A27 2.12639 -0.00024 -0.00409 0.00073 -0.00333 2.12305 A28 2.02561 0.00059 0.00036 0.00028 0.00065 2.02627 A29 2.11887 0.00011 -0.00160 0.00165 -0.00002 2.11885 A30 2.03099 -0.00012 0.00264 -0.00218 0.00050 2.03149 A31 2.13295 0.00001 -0.00106 0.00058 -0.00045 2.13250 A32 2.11891 0.00015 -0.00231 0.00189 -0.00042 2.11849 A33 2.09344 -0.00025 0.00349 -0.00276 0.00073 2.09417 A34 2.07080 0.00010 -0.00110 0.00081 -0.00031 2.07049 A35 1.95799 0.00027 -0.00340 -0.00041 -0.00382 1.95417 A36 1.96588 0.00036 0.00155 -0.00120 0.00035 1.96623 A37 1.91668 0.00097 -0.00196 0.00723 0.00527 1.92195 A38 1.89480 -0.00069 0.00549 -0.00748 -0.00200 1.89280 A39 1.85689 -0.00070 0.00243 -0.00313 -0.00069 1.85619 A40 1.86621 -0.00031 -0.00407 0.00507 0.00099 1.86720 A41 2.11830 0.00022 0.00151 0.00261 0.00412 2.12242 A42 2.08629 -0.00006 -0.00061 0.00022 -0.00040 2.08590 A43 2.07857 -0.00016 -0.00090 -0.00281 -0.00372 2.07485 A44 2.06435 -0.00038 -0.00118 -0.00429 -0.00548 2.05886 A45 2.03040 -0.00214 -0.01564 -0.00176 -0.01746 2.01294 A46 2.18774 0.00252 0.01625 0.00670 0.02288 2.21062 A47 2.11627 -0.00016 0.00051 0.00087 0.00137 2.11763 A48 2.11908 0.00101 0.00162 0.00639 0.00795 2.12703 A49 2.04717 -0.00084 -0.00266 -0.00642 -0.00915 2.03802 A50 2.06974 0.00022 0.00074 0.00151 0.00226 2.07200 A51 2.11990 -0.00010 -0.00153 0.00006 -0.00148 2.11842 A52 2.09352 -0.00012 0.00080 -0.00155 -0.00076 2.09275 A53 2.12622 -0.00001 -0.00072 -0.00119 -0.00193 2.12430 A54 2.07892 -0.00010 0.00077 0.00011 0.00088 2.07980 A55 2.07800 0.00011 -0.00008 0.00113 0.00106 2.07906 A56 2.00264 0.00210 0.01161 0.00756 0.01908 2.02172 A57 2.12658 -0.00142 -0.01273 -0.00042 -0.01324 2.11334 A58 2.15088 -0.00071 -0.00023 -0.00710 -0.00744 2.14344 A59 2.08415 0.00017 0.00384 -0.00156 0.00197 2.08612 A60 2.14934 -0.00013 -0.00910 -0.00212 -0.01149 2.13785 A61 2.00246 -0.00005 -0.00027 -0.00175 -0.00229 2.00017 A62 1.73731 0.00006 -0.00126 0.00290 0.00164 1.73895 A63 1.86963 -0.00034 -0.00231 0.00020 -0.00211 1.86752 A64 1.89540 -0.00018 0.00158 -0.00180 -0.00021 1.89519 A65 1.91531 0.00034 0.00328 -0.00137 0.00192 1.91723 A66 1.90234 0.00025 -0.00042 -0.00110 -0.00152 1.90082 A67 2.10725 -0.00011 -0.00100 0.00149 0.00049 2.10774 A68 2.10243 0.00015 0.00529 -0.00436 0.00088 2.10331 A69 2.07226 0.00003 -0.00668 0.00377 -0.00297 2.06929 A70 2.09217 -0.00019 0.00438 -0.00060 0.00373 2.09591 A71 1.92342 0.00012 0.00205 -0.00045 0.00160 1.92502 A72 1.91629 -0.00049 0.00409 -0.00651 -0.00242 1.91387 A73 1.92828 0.00016 -0.00602 0.00550 -0.00052 1.92775 A74 1.89091 0.00012 0.00152 -0.00001 0.00150 1.89241 A75 1.90135 -0.00004 -0.00076 0.00101 0.00024 1.90159 A76 1.90302 0.00013 -0.00078 0.00042 -0.00037 1.90266 A77 1.94843 -0.00004 0.00008 -0.00411 -0.00402 1.94441 A78 1.93051 0.00025 -0.00728 0.01080 0.00352 1.93403 A79 1.85445 -0.00009 0.00014 -0.00011 0.00002 1.85447 A80 1.95991 -0.00018 0.00392 -0.00357 0.00034 1.96025 A81 1.88403 0.00001 0.00583 -0.00403 0.00180 1.88583 A82 1.88150 0.00006 -0.00259 0.00096 -0.00165 1.87985 A83 1.91813 -0.00011 0.00691 -0.00327 0.00364 1.92177 A84 1.92676 0.00004 -0.00316 0.00131 -0.00187 1.92489 A85 1.95055 -0.00001 -0.00522 0.00164 -0.00359 1.94696 A86 1.89017 0.00005 0.00144 0.00013 0.00158 1.89174 A87 1.87829 0.00001 0.00134 -0.00044 0.00091 1.87920 A88 1.89832 0.00002 -0.00105 0.00058 -0.00050 1.89782 A89 1.90684 0.00031 -0.00249 0.00170 -0.00079 1.90605 A90 1.95864 -0.00013 0.00237 -0.00096 0.00142 1.96005 A91 1.94331 -0.00013 -0.00133 0.00146 0.00013 1.94344 A92 1.87676 -0.00010 0.00285 -0.00207 0.00078 1.87754 A93 1.88382 -0.00004 0.00178 -0.00161 0.00017 1.88399 A94 1.89185 0.00009 -0.00302 0.00131 -0.00171 1.89013 D1 3.07246 0.00002 0.01817 -0.01828 -0.00011 3.07235 D2 1.00601 0.00004 0.01421 -0.02048 -0.00628 0.99974 D3 -1.09319 -0.00008 0.01998 -0.02058 -0.00062 -1.09382 D4 -1.01850 0.00011 0.00103 0.00958 0.01063 -1.00787 D5 -3.08495 0.00012 -0.00294 0.00738 0.00446 -3.08048 D6 1.09903 0.00000 0.00283 0.00728 0.01012 1.10915 D7 0.97847 -0.00005 0.00486 -0.00140 0.00346 0.98193 D8 -1.08797 -0.00003 0.00090 -0.00361 -0.00271 -1.09068 D9 3.09601 -0.00016 0.00667 -0.00371 0.00294 3.09895 D10 0.32399 0.00065 -0.00707 0.04744 0.04039 0.36437 D11 -1.88556 0.00043 0.01091 0.02743 0.03831 -1.84725 D12 2.43911 0.00054 0.00688 0.03545 0.04233 2.48144 D13 1.51780 -0.00041 0.01343 -0.01571 -0.00229 1.51551 D14 -1.69053 -0.00037 0.01932 -0.01328 0.00606 -1.68448 D15 -2.53599 0.00002 -0.00246 0.00411 0.00166 -2.53433 D16 0.53886 0.00006 0.00343 0.00654 0.01001 0.54887 D17 -0.53871 -0.00008 0.00521 -0.00731 -0.00213 -0.54085 D18 2.53614 -0.00004 0.01110 -0.00488 0.00621 2.54235 D19 3.12117 0.00038 -0.00925 0.01093 0.00168 3.12286 D20 0.04925 0.00037 -0.00050 0.00766 0.00715 0.05640 D21 0.00635 -0.00028 -0.01715 -0.00853 -0.02569 -0.01934 D22 -3.06557 -0.00028 -0.00840 -0.01180 -0.02022 -3.08579 D23 3.12051 -0.00030 0.00365 -0.00689 -0.00324 3.11727 D24 -0.04971 -0.00028 0.00290 -0.00497 -0.00207 -0.05179 D25 -0.04863 0.00036 0.01178 0.01314 0.02493 -0.02370 D26 3.06433 0.00039 0.01102 0.01506 0.02610 3.09043 D27 -3.08400 0.00016 0.01208 0.00359 0.01562 -3.06838 D28 0.07493 0.00001 0.00717 -0.00123 0.00591 0.08083 D29 -0.01143 0.00017 0.00333 0.00702 0.01032 -0.00111 D30 -3.13569 0.00002 -0.00158 0.00220 0.00061 -3.13509 D31 -1.44517 0.00011 -0.01279 0.03920 0.02642 -1.41875 D32 1.68737 0.00003 -0.00541 0.03105 0.02564 1.71301 D33 1.76062 0.00010 -0.00471 0.03604 0.03134 1.79196 D34 -1.39003 0.00002 0.00268 0.02790 0.03056 -1.35947 D35 2.96436 0.00015 0.01521 0.00967 0.02481 2.98917 D36 -0.11610 0.00015 0.00945 0.00728 0.01673 -0.09937 D37 -0.15974 0.00000 0.01026 0.00482 0.01502 -0.14472 D38 3.04299 0.00001 0.00450 0.00243 0.00693 3.04992 D39 -2.99210 -0.00010 -0.02070 -0.00522 -0.02597 -3.01807 D40 0.17761 -0.00030 -0.01250 -0.01721 -0.02974 0.14787 D41 0.07864 -0.00007 -0.01449 -0.00270 -0.01720 0.06144 D42 -3.03483 -0.00026 -0.00629 -0.01469 -0.02098 -3.05581 D43 0.00750 -0.00021 0.00325 -0.00808 -0.00483 0.00267 D44 -3.10378 -0.00023 0.00399 -0.01008 -0.00608 -3.10985 D45 3.12250 -0.00004 -0.00456 0.00327 -0.00131 3.12119 D46 0.01122 -0.00006 -0.00382 0.00127 -0.00256 0.00866 D47 0.68012 -0.00013 0.01173 0.01589 0.02761 0.70773 D48 -1.46415 0.00031 0.00589 0.02698 0.03287 -1.43128 D49 2.74123 -0.00020 0.01134 0.01646 0.02779 2.76902 D50 -2.43495 -0.00030 0.01942 0.00459 0.02402 -2.41093 D51 1.70396 0.00014 0.01358 0.01569 0.02927 1.73324 D52 -0.37384 -0.00036 0.01903 0.00517 0.02420 -0.34964 D53 3.10760 -0.00002 -0.00141 0.00197 0.00056 3.10815 D54 -0.02698 -0.00006 -0.00239 0.00064 -0.00171 -0.02870 D55 -0.02505 0.00006 -0.00874 0.01003 0.00132 -0.02373 D56 3.12355 0.00003 -0.00972 0.00870 -0.00095 3.12260 D57 -3.13972 0.00007 -0.00515 0.00473 -0.00041 -3.14013 D58 0.01150 -0.00001 -0.00015 -0.00103 -0.00118 0.01032 D59 -0.00693 -0.00002 0.00202 -0.00319 -0.00117 -0.00810 D60 -3.13890 -0.00010 0.00702 -0.00894 -0.00193 -3.14084 D61 0.03951 -0.00004 0.00715 -0.00849 -0.00137 0.03814 D62 -3.14008 0.00010 -0.01183 0.00923 -0.00242 3.14068 D63 -3.10907 -0.00000 0.00812 -0.00716 0.00090 -3.10817 D64 -0.00547 0.00014 -0.01086 0.01056 -0.00015 -0.00562 D65 -0.02284 -0.00004 0.00123 -0.00003 0.00119 -0.02165 D66 3.07841 0.00029 -0.01884 0.02507 0.00619 3.08460 D67 -3.12268 -0.00008 0.02256 -0.01928 0.00343 -3.11925 D68 -0.02143 0.00025 0.00249 0.00583 0.00843 -0.01299 D69 2.16190 0.00011 0.04259 0.07225 0.11489 2.27679 D70 -0.89795 0.00059 0.06228 0.07199 0.13424 -0.76371 D71 -1.02072 0.00018 0.02180 0.09109 0.11293 -0.90779 D72 2.20261 0.00066 0.04149 0.09084 0.13227 2.33489 D73 -0.00758 0.00010 -0.00762 0.00669 -0.00091 -0.00849 D74 3.12644 0.00011 -0.00726 0.00831 0.00104 3.12748 D75 -3.11043 -0.00026 0.01159 -0.01769 -0.00604 -3.11647 D76 0.02359 -0.00025 0.01195 -0.01607 -0.00409 0.01950 D77 0.02295 -0.00006 0.00603 -0.00505 0.00095 0.02391 D78 -3.12826 0.00001 0.00104 0.00070 0.00172 -3.12654 D79 -3.11118 -0.00007 0.00568 -0.00665 -0.00097 -3.11215 D80 0.02079 0.00000 0.00069 -0.00091 -0.00020 0.02059 D81 0.24806 0.00030 0.02614 0.00850 0.03471 0.28276 D82 3.04690 0.00026 0.00625 -0.01092 -0.00465 3.04224 D83 -2.97656 -0.00022 0.00561 0.00912 0.01472 -2.96184 D84 -0.17772 -0.00027 -0.01428 -0.01030 -0.02464 -0.20236 D85 3.13931 -0.00011 0.01451 -0.00268 0.01178 -3.13210 D86 1.14591 -0.00039 0.01218 -0.00245 0.00969 1.15559 D87 -1.15631 0.00013 0.01401 -0.00322 0.01074 -1.14557 D88 -0.33047 -0.00012 -0.00374 -0.02124 -0.02493 -0.35541 D89 -2.32388 -0.00040 -0.00606 -0.02101 -0.02702 -2.35090 D90 1.65710 0.00012 -0.00424 -0.02177 -0.02596 1.63113 D91 1.81643 0.00015 0.01749 -0.00313 0.01439 1.83082 D92 -1.51854 0.00006 0.03490 -0.01017 0.02471 -1.49383 D93 -2.50888 -0.00009 0.01542 -0.00202 0.01342 -2.49546 D94 0.43934 -0.00019 0.03283 -0.00907 0.02374 0.46308 D95 -0.16577 0.00024 0.01644 -0.00207 0.01440 -0.15137 D96 2.78245 0.00014 0.03385 -0.00911 0.02472 2.80718 D97 2.06841 -0.00009 0.00648 -0.01192 -0.00540 2.06301 D98 -0.01313 -0.00002 0.00081 -0.00757 -0.00673 -0.01985 D99 -2.11269 0.00004 0.00297 -0.00740 -0.00439 -2.11709 D100 -0.87761 -0.00002 -0.00982 -0.00527 -0.01513 -0.89274 D101 -2.95914 0.00006 -0.01549 -0.00093 -0.01646 -2.97560 D102 1.22447 0.00012 -0.01333 -0.00076 -0.01413 1.21035 D103 -1.67793 0.00009 0.02130 -0.02786 -0.00654 -1.68447 D104 2.40931 0.00018 0.02165 -0.02831 -0.00664 2.40267 D105 0.37191 0.00003 0.02843 -0.03495 -0.00651 0.36540 D106 1.27145 0.00003 0.03872 -0.03529 0.00342 1.27487 D107 -0.92449 0.00012 0.03907 -0.03574 0.00332 -0.92117 D108 -2.96189 -0.00003 0.04585 -0.04238 0.00345 -2.95845 D109 3.07846 -0.00006 0.03364 -0.01299 0.02066 3.09912 D110 0.99462 -0.00009 0.02947 -0.01190 0.01758 1.01219 D111 -1.12062 -0.00013 0.03657 -0.01465 0.02191 -1.09871 D112 -1.02507 0.00009 0.02707 -0.00460 0.02247 -1.00260 D113 -3.10891 0.00007 0.02290 -0.00351 0.01939 -3.08953 D114 1.05904 0.00002 0.03000 -0.00626 0.02372 1.08276 D115 1.04653 0.00006 0.02993 -0.00813 0.02180 1.06833 D116 -1.03731 0.00004 0.02575 -0.00705 0.01872 -1.01859 D117 3.13064 -0.00001 0.03285 -0.00980 0.02305 -3.12949 D118 -3.01574 -0.00004 0.00641 0.00097 0.00737 -3.00836 D119 1.18759 -0.00004 0.00301 0.00303 0.00604 1.19363 D120 -0.93665 0.00003 0.00619 0.00097 0.00715 -0.92949 D121 1.07797 -0.00004 0.00896 0.00074 0.00970 1.08766 D122 -1.00189 -0.00004 0.00556 0.00281 0.00836 -0.99353 D123 -3.12613 0.00004 0.00874 0.00074 0.00948 -3.11665 D124 -0.99513 0.00002 0.00113 0.00720 0.00834 -0.98679 D125 -3.07498 0.00002 -0.00227 0.00927 0.00700 -3.06798 D126 1.08396 0.00009 0.00091 0.00720 0.00812 1.09208 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.642858 0.001800 NO RMS Displacement 0.157217 0.001200 NO Predicted change in Energy=-2.870155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.354726 0.756740 1.503409 2 6 0 -6.139845 1.913456 0.908960 3 8 0 -6.138484 -0.187677 2.123882 4 8 0 -1.555559 -1.493103 -1.800920 5 6 0 -2.432391 -1.024420 -1.144733 6 7 0 -2.241334 0.122503 -0.377533 7 6 0 -3.219621 0.733857 0.391573 8 8 0 -2.993868 1.758262 0.962329 9 7 0 -4.452592 0.111079 0.478076 10 6 0 -4.705995 -1.018593 -0.288077 11 6 0 -3.778652 -1.573757 -1.060884 12 1 0 -4.668991 1.127019 2.240560 13 1 0 -5.464650 2.651542 0.499451 14 1 0 -6.721751 2.379046 1.697108 15 6 0 -0.973703 0.775140 -0.448318 16 6 0 -6.081727 -1.676362 -0.312963 17 1 0 -3.982624 -2.425713 -1.671493 18 1 0 -6.813558 1.580889 0.128920 19 1 0 -7.033481 -0.142350 1.817575 20 9 0 -7.059720 -0.780404 -0.340125 21 9 0 -6.278611 -2.475117 0.709197 22 9 0 -6.215790 -2.404159 -1.400819 23 6 0 0.103782 0.327658 0.279751 24 6 0 1.352065 0.936333 0.184496 25 6 0 1.473287 2.047983 -0.638622 26 6 0 0.396981 2.526120 -1.365267 27 6 0 -0.807669 1.872141 -1.268646 28 1 0 -0.013943 -0.513237 0.935349 29 6 0 2.431801 0.331965 1.045637 30 17 0 2.966138 2.938465 -0.768675 31 1 0 0.486418 3.391634 -1.990871 32 9 0 -1.833843 2.310555 -1.970681 33 7 0 3.618657 0.047380 0.408245 34 8 0 2.218156 0.028083 2.173860 35 1 0 3.808375 0.454634 -0.480499 36 16 0 4.982134 -0.499285 1.235141 37 7 0 6.014977 -0.634352 -0.004721 38 8 0 4.669994 -1.786637 1.744771 39 8 0 5.432796 0.535145 2.099435 40 6 0 7.075930 0.352537 -0.197725 41 6 0 6.014924 -1.888645 -0.793277 42 1 0 8.046504 -0.120888 -0.126307 43 1 0 7.009596 1.109051 0.564545 44 1 0 6.984080 0.821803 -1.169550 45 6 0 7.103757 -2.848083 -0.315073 46 6 0 6.120309 -1.590170 -2.287943 47 1 0 5.057230 -2.355519 -0.618356 48 1 0 7.057315 -3.775253 -0.877271 49 1 0 6.967483 -3.077628 0.733956 50 1 0 8.094491 -2.427861 -0.454094 51 1 0 5.982596 -2.509833 -2.846038 52 1 0 7.089047 -1.184176 -2.559411 53 1 0 5.355773 -0.888646 -2.605601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2335450 0.0424844 0.0404422 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.4650030318 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999573 -0.029131 0.001758 -0.001357 Ang= -3.35 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35014003 A.U. after 14 cycles NFock= 14 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 -0.000196376 0.000782285 0.000473827 2 6 -0.000228365 -0.000488498 -0.000030128 3 8 -0.000193543 -0.001405122 0.000547452 4 8 0.000399612 0.000088035 0.000846078 5 6 -0.001009716 -0.000324208 -0.002283663 6 7 0.000707249 -0.000080935 0.000350743 7 6 -0.000438808 -0.000139050 0.001305611 8 8 0.000014544 0.000381000 -0.000453998 9 7 0.000061164 0.001123196 -0.001146271 10 6 0.000564943 -0.000787906 0.000492946 11 6 0.000460260 0.000436073 0.000622636 12 1 0.000131902 0.000060516 0.000468136 13 1 0.000058103 -0.000017472 -0.000255354 14 1 0.000518179 0.000205869 -0.000012917 15 6 -0.000393502 -0.000134547 -0.000377407 16 6 0.001279862 -0.000775324 -0.001414499 17 1 0.000019301 0.000051515 -0.000134049 18 1 0.000020319 0.000237751 0.000014825 19 1 -0.001205285 0.000433961 -0.000106094 20 9 -0.000300567 0.000066587 -0.000728907 21 9 0.000360271 0.000167735 0.000414441 22 9 -0.000882677 -0.000012026 0.001008277 23 6 -0.000146150 -0.000301027 -0.000259045 24 6 0.001215327 -0.000093490 0.000040731 25 6 -0.000128845 0.000063126 0.000166420 26 6 -0.000095246 -0.000007565 0.000433425 27 6 0.000195840 0.000557588 -0.000273328 28 1 0.000086171 0.000195480 -0.000052932 29 6 -0.002076346 -0.001326773 0.000178612 30 17 0.000321590 -0.000005940 0.000360981 31 1 0.000052079 -0.000011110 0.000011886 32 9 0.000056471 -0.000002267 0.000285075 33 7 0.000272947 0.001244867 -0.001082774 34 8 0.000472623 0.000082755 0.000261334 35 1 0.000064367 0.000139019 -0.000317282 36 16 -0.000523019 -0.000090299 0.000352101 37 7 0.000416191 -0.001329746 0.000769802 38 8 0.000016902 0.000050826 -0.000040224 39 8 0.000474630 0.000076195 -0.000165043 40 6 -0.000199869 0.000070812 0.000535563 41 6 -0.000161558 0.000327554 -0.000267358 42 1 -0.000109412 0.000127395 -0.000138386 43 1 -0.000048634 -0.000008229 -0.000135496 44 1 -0.000012455 0.000099476 -0.000023919 45 6 0.000412701 -0.000177909 -0.000170083 46 6 0.000085008 0.000285604 0.000168727 47 1 0.000048586 0.000158222 -0.000223054 48 1 0.000037048 -0.000105372 0.000145962 49 1 -0.000128487 0.000117639 -0.000015775 50 1 -0.000326574 0.000085747 0.000010868 51 1 0.000044887 0.000223982 0.000094625 52 1 -0.000107379 -0.000158296 -0.000236982 53 1 0.000043736 -0.000157702 -0.000016117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283663 RMS 0.000528671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003712480 RMS 0.000474852 Search for a local minimum. Step number 25 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -2.64D-04 DEPred=-2.87D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.1967D+00 9.3102D-01 Trust test= 9.19D-01 RLast= 3.10D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00203 0.00216 0.00230 0.00234 0.00293 Eigenvalues --- 0.00329 0.00465 0.00542 0.00609 0.00663 Eigenvalues --- 0.00820 0.00881 0.01083 0.01167 0.01212 Eigenvalues --- 0.01305 0.01379 0.01496 0.01571 0.01619 Eigenvalues --- 0.01736 0.01786 0.01940 0.02022 0.02097 Eigenvalues --- 0.02254 0.02313 0.02498 0.02611 0.02794 Eigenvalues --- 0.03616 0.04121 0.04554 0.04768 0.05251 Eigenvalues --- 0.05380 0.05433 0.05490 0.05585 0.05610 Eigenvalues --- 0.05663 0.05791 0.06032 0.06203 0.06563 Eigenvalues --- 0.07192 0.07368 0.08667 0.11011 0.11098 Eigenvalues --- 0.11374 0.12218 0.15232 0.15512 0.15823 Eigenvalues --- 0.15899 0.15968 0.15972 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16012 0.16025 Eigenvalues --- 0.16057 0.16155 0.16244 0.16466 0.17441 Eigenvalues --- 0.17787 0.18201 0.18499 0.19614 0.21101 Eigenvalues --- 0.22433 0.22977 0.23126 0.23432 0.23662 Eigenvalues --- 0.24112 0.24541 0.24698 0.24865 0.24933 Eigenvalues --- 0.24967 0.24994 0.25004 0.25126 0.25218 Eigenvalues --- 0.25422 0.25757 0.25945 0.26788 0.27172 Eigenvalues --- 0.27782 0.27956 0.28120 0.28435 0.28931 Eigenvalues --- 0.29885 0.31145 0.31801 0.32805 0.32889 Eigenvalues --- 0.33330 0.33584 0.33682 0.33729 0.33746 Eigenvalues --- 0.33772 0.33779 0.33817 0.33822 0.33859 Eigenvalues --- 0.33875 0.33934 0.34002 0.34024 0.34073 Eigenvalues --- 0.34335 0.34628 0.35149 0.35427 0.36807 Eigenvalues --- 0.37283 0.37389 0.38562 0.38766 0.39338 Eigenvalues --- 0.39505 0.41298 0.41545 0.42652 0.44349 Eigenvalues --- 0.46751 0.47334 0.49120 0.49925 0.51385 Eigenvalues --- 0.53115 0.54739 0.55060 0.57088 0.57544 Eigenvalues --- 0.59117 0.64198 0.71453 0.73275 0.88749 Eigenvalues --- 0.89408 0.92882 0.98994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 RFO step: Lambda=-2.55011599D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00896 0.64798 -0.65694 Iteration 1 RMS(Cart)= 0.03086431 RMS(Int)= 0.00030520 Iteration 2 RMS(Cart)= 0.00054809 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87075 0.00006 -0.00039 0.00006 -0.00032 2.87043 R2 2.59876 0.00123 -0.00134 0.00033 -0.00100 2.59776 R3 2.85469 -0.00100 0.00178 0.00154 0.00331 2.85801 R4 2.02715 -0.00029 0.00032 -0.00096 -0.00064 2.02652 R5 2.04261 -0.00006 -0.00011 -0.00006 -0.00017 2.04244 R6 2.04978 0.00026 -0.00013 0.00013 0.00001 2.04979 R7 2.04663 -0.00010 0.00055 -0.00013 0.00041 2.04704 R8 1.78966 -0.00056 0.00138 -0.00164 -0.00025 1.78941 R9 2.25114 -0.00010 0.00051 -0.00051 0.00000 2.25114 R10 2.63244 0.00016 0.00054 -0.00063 -0.00009 2.63235 R11 2.75228 0.00005 -0.00030 0.00019 -0.00011 2.75216 R12 2.62007 -0.00030 0.00095 -0.00076 0.00019 2.62026 R13 2.69764 -0.00004 0.00150 -0.00105 0.00045 2.69809 R14 2.25673 0.00026 -0.00012 0.00029 0.00017 2.25689 R15 2.61545 -0.00014 0.00118 -0.00080 0.00038 2.61583 R16 2.62350 -0.00114 0.00036 -0.00121 -0.00085 2.62265 R17 2.51085 0.00001 -0.00032 0.00051 0.00019 2.51104 R18 2.88202 0.00022 -0.00110 0.00119 0.00008 2.88210 R19 2.01792 -0.00008 0.00014 -0.00026 -0.00012 2.01780 R20 2.59884 -0.00020 -0.00051 0.00005 -0.00047 2.59837 R21 2.60749 0.00042 0.00096 0.00050 0.00145 2.60895 R22 2.50697 -0.00059 0.00153 -0.00063 0.00090 2.50787 R23 2.47949 -0.00052 0.00111 -0.00119 -0.00008 2.47941 R24 2.48633 0.00133 -0.00163 0.00157 -0.00006 2.48627 R25 2.63057 -0.00010 0.00091 -0.00048 0.00044 2.63101 R26 2.02719 -0.00011 0.00026 -0.00045 -0.00019 2.02699 R27 2.62392 0.00076 -0.00108 0.00134 0.00027 2.62419 R28 2.84882 0.00063 -0.00324 0.00308 -0.00015 2.84867 R29 2.61511 0.00006 0.00009 -0.00020 -0.00011 2.61500 R30 3.29403 0.00003 0.00081 0.00001 0.00082 3.29484 R31 2.59671 -0.00032 -0.00006 -0.00018 -0.00025 2.59646 R32 2.02518 0.00003 -0.00007 0.00007 -0.00000 2.02518 R33 2.49135 0.00026 -0.00044 0.00034 -0.00011 2.49125 R34 2.60199 0.00066 -0.00189 0.00174 -0.00015 2.60183 R35 2.24462 -0.00022 0.00159 -0.00101 0.00058 2.24520 R36 1.88188 -0.00018 0.00001 -0.00014 -0.00013 1.88175 R37 3.18556 -0.00071 0.00186 -0.00195 -0.00009 3.18546 R38 3.06011 -0.00013 -0.00048 -0.00134 -0.00182 3.05829 R39 2.68210 -0.00002 0.00122 -0.00126 -0.00004 2.68206 R40 2.68590 0.00049 0.00074 -0.00058 0.00016 2.68606 R41 2.76238 0.00009 0.00019 -0.00032 -0.00013 2.76224 R42 2.79978 -0.00015 -0.00029 -0.00035 -0.00065 2.79913 R43 2.04514 0.00021 -0.00045 0.00065 0.00020 2.04534 R44 2.03334 0.00002 -0.00034 0.00034 -0.00000 2.03334 R45 2.04675 0.00001 0.00005 -0.00028 -0.00023 2.04652 R46 2.88749 -0.00001 0.00027 -0.00009 0.00018 2.88766 R47 2.88715 0.00008 -0.00087 0.00081 -0.00006 2.88710 R48 2.04033 -0.00019 0.00060 -0.00055 0.00005 2.04038 R49 2.05091 0.00002 -0.00008 0.00008 -0.00000 2.05091 R50 2.04556 -0.00006 0.00012 -0.00016 -0.00004 2.04552 R51 2.05057 0.00004 -0.00023 0.00016 -0.00007 2.05049 R52 2.04947 -0.00006 0.00014 -0.00018 -0.00005 2.04943 R53 2.05014 -0.00016 0.00073 -0.00079 -0.00006 2.05008 R54 2.05064 0.00007 -0.00013 0.00034 0.00021 2.05085 A1 1.98768 0.00069 -0.00225 0.00198 -0.00027 1.98741 A2 1.94817 0.00061 -0.00389 0.00234 -0.00155 1.94663 A3 1.91394 -0.00074 0.00464 -0.00387 0.00078 1.91471 A4 1.93164 -0.00158 -0.00261 0.00614 0.00350 1.93514 A5 1.86641 0.00052 0.00391 -0.00660 -0.00270 1.86370 A6 1.80513 0.00047 0.00108 -0.00089 0.00020 1.80534 A7 1.92341 -0.00035 0.00216 -0.00223 -0.00008 1.92333 A8 1.89628 0.00041 -0.00120 0.00166 0.00045 1.89672 A9 1.94928 0.00011 -0.00145 0.00093 -0.00053 1.94876 A10 1.89367 -0.00025 0.00128 -0.00122 0.00006 1.89373 A11 1.90222 0.00006 0.00032 -0.00066 -0.00034 1.90188 A12 1.89802 0.00001 -0.00104 0.00153 0.00046 1.89849 A13 1.93885 0.00062 -0.00018 0.00182 0.00164 1.94049 A14 2.12509 -0.00004 -0.00030 0.00022 -0.00013 2.12496 A15 2.16965 -0.00001 -0.00015 0.00041 0.00021 2.16986 A16 1.98844 0.00005 0.00057 -0.00061 -0.00015 1.98829 A17 2.17946 -0.00004 0.00002 0.00007 0.00005 2.17951 A18 2.06110 -0.00018 -0.00075 0.00052 -0.00022 2.06088 A19 2.04034 0.00022 0.00048 -0.00037 0.00011 2.04045 A20 2.10596 -0.00021 -0.00013 -0.00087 -0.00099 2.10497 A21 2.05425 -0.00042 -0.00005 0.00006 -0.00004 2.05420 A22 2.12296 0.00063 0.00023 0.00079 0.00102 2.12398 A23 1.96287 0.00299 -0.00206 0.00358 0.00151 1.96438 A24 2.23110 -0.00371 0.00317 -0.00382 -0.00064 2.23046 A25 2.08778 0.00073 -0.00092 0.00052 -0.00047 2.08732 A26 2.13363 -0.00018 0.00186 -0.00130 0.00053 2.13415 A27 2.12305 -0.00134 -0.00213 0.00067 -0.00144 2.12161 A28 2.02627 0.00153 0.00019 0.00075 0.00096 2.02722 A29 2.11885 -0.00016 -0.00082 0.00067 -0.00019 2.11866 A30 2.03149 0.00004 0.00136 -0.00114 0.00024 2.03173 A31 2.13250 0.00013 -0.00055 0.00054 0.00001 2.13251 A32 2.11849 0.00001 -0.00119 0.00093 -0.00027 2.11822 A33 2.09417 0.00001 0.00180 -0.00120 0.00060 2.09477 A34 2.07049 -0.00001 -0.00057 0.00024 -0.00033 2.07016 A35 1.95417 -0.00007 -0.00179 0.00074 -0.00104 1.95313 A36 1.96623 0.00004 0.00080 -0.00050 0.00031 1.96653 A37 1.92195 0.00017 -0.00096 0.00270 0.00174 1.92369 A38 1.89280 -0.00037 0.00281 -0.00402 -0.00121 1.89159 A39 1.85619 0.00012 0.00124 -0.00137 -0.00012 1.85607 A40 1.86720 0.00010 -0.00208 0.00242 0.00034 1.86754 A41 2.12242 0.00001 0.00081 -0.00019 0.00063 2.12305 A42 2.08590 0.00018 -0.00032 0.00087 0.00055 2.08645 A43 2.07485 -0.00019 -0.00050 -0.00068 -0.00118 2.07368 A44 2.05886 -0.00000 -0.00066 0.00001 -0.00066 2.05820 A45 2.01294 -0.00138 -0.00821 0.00251 -0.00573 2.00721 A46 2.21062 0.00139 0.00857 -0.00209 0.00644 2.21706 A47 2.11763 -0.00010 0.00028 0.00023 0.00051 2.11814 A48 2.12703 0.00082 0.00090 0.00114 0.00202 2.12904 A49 2.03802 -0.00073 -0.00145 -0.00127 -0.00274 2.03528 A50 2.07200 -0.00006 0.00040 -0.00037 0.00004 2.07203 A51 2.11842 0.00005 -0.00080 0.00057 -0.00024 2.11818 A52 2.09275 0.00001 0.00040 -0.00021 0.00020 2.09295 A53 2.12430 0.00017 -0.00039 0.00025 -0.00014 2.12415 A54 2.07980 0.00004 0.00040 -0.00008 0.00032 2.08012 A55 2.07906 -0.00021 -0.00003 -0.00014 -0.00017 2.07889 A56 2.02172 0.00077 0.00615 -0.00137 0.00470 2.02642 A57 2.11334 -0.00073 -0.00667 0.00321 -0.00354 2.10979 A58 2.14344 -0.00001 -0.00019 -0.00073 -0.00101 2.14243 A59 2.08612 -0.00018 0.00199 -0.00092 0.00088 2.08700 A60 2.13785 0.00088 -0.00479 0.00294 -0.00201 2.13584 A61 2.00017 -0.00063 -0.00016 -0.00157 -0.00188 1.99829 A62 1.73895 -0.00090 -0.00064 -0.00275 -0.00338 1.73556 A63 1.86752 0.00034 -0.00121 0.00081 -0.00041 1.86712 A64 1.89519 0.00002 0.00081 0.00013 0.00094 1.89613 A65 1.91723 0.00001 0.00171 -0.00120 0.00051 1.91774 A66 1.90082 0.00045 -0.00023 0.00018 -0.00005 1.90076 A67 2.10774 -0.00009 -0.00051 0.00195 0.00144 2.10918 A68 2.10331 0.00044 0.00273 -0.00138 0.00131 2.10462 A69 2.06929 0.00037 -0.00346 0.00161 -0.00192 2.06738 A70 2.09591 -0.00083 0.00229 -0.00261 -0.00037 2.09554 A71 1.92502 -0.00006 0.00107 -0.00065 0.00042 1.92544 A72 1.91387 -0.00007 0.00208 -0.00183 0.00025 1.91412 A73 1.92775 0.00017 -0.00310 0.00234 -0.00076 1.92699 A74 1.89241 -0.00004 0.00080 -0.00068 0.00011 1.89252 A75 1.90159 -0.00005 -0.00039 0.00045 0.00006 1.90165 A76 1.90266 0.00004 -0.00041 0.00034 -0.00007 1.90259 A77 1.94441 0.00054 0.00001 0.00092 0.00093 1.94535 A78 1.93403 -0.00044 -0.00371 0.00183 -0.00188 1.93215 A79 1.85447 -0.00009 0.00007 -0.00073 -0.00066 1.85381 A80 1.96025 -0.00012 0.00202 -0.00113 0.00088 1.96113 A81 1.88583 -0.00023 0.00302 -0.00271 0.00031 1.88614 A82 1.87985 0.00033 -0.00135 0.00173 0.00038 1.88022 A83 1.92177 -0.00041 0.00359 -0.00329 0.00031 1.92208 A84 1.92489 0.00026 -0.00164 0.00172 0.00006 1.92495 A85 1.94696 0.00036 -0.00272 0.00257 -0.00016 1.94680 A86 1.89174 0.00001 0.00076 -0.00063 0.00012 1.89187 A87 1.87920 -0.00008 0.00070 -0.00092 -0.00021 1.87899 A88 1.89782 -0.00015 -0.00054 0.00045 -0.00013 1.89769 A89 1.90605 0.00036 -0.00129 0.00161 0.00032 1.90637 A90 1.96005 -0.00035 0.00123 -0.00170 -0.00046 1.95959 A91 1.94344 -0.00013 -0.00068 0.00045 -0.00024 1.94320 A92 1.87754 -0.00007 0.00147 -0.00143 0.00005 1.87758 A93 1.88399 -0.00004 0.00092 -0.00041 0.00051 1.88450 A94 1.89013 0.00025 -0.00157 0.00143 -0.00013 1.89000 D1 3.07235 0.00050 0.00935 -0.01233 -0.00298 3.06937 D2 0.99974 0.00076 0.00726 -0.01053 -0.00328 0.99646 D3 -1.09382 0.00041 0.01028 -0.01408 -0.00382 -1.09764 D4 -1.00787 -0.00058 0.00062 -0.00037 0.00027 -1.00760 D5 -3.08048 -0.00032 -0.00147 0.00142 -0.00003 -3.08051 D6 1.10915 -0.00067 0.00155 -0.00213 -0.00057 1.10858 D7 0.98193 -0.00010 0.00253 -0.00243 0.00010 0.98203 D8 -1.09068 0.00016 0.00044 -0.00063 -0.00020 -1.09088 D9 3.09895 -0.00019 0.00346 -0.00418 -0.00074 3.09821 D10 0.36437 0.00068 -0.00328 0.05170 0.04841 0.41278 D11 -1.84725 0.00061 0.00596 0.04182 0.04780 -1.79944 D12 2.48144 0.00055 0.00392 0.04341 0.04732 2.52876 D13 1.51551 -0.00047 0.00689 -0.01091 -0.00401 1.51150 D14 -1.68448 -0.00024 0.01000 -0.00511 0.00491 -1.67957 D15 -2.53433 -0.00032 -0.00125 -0.00153 -0.00280 -2.53713 D16 0.54887 -0.00009 0.00186 0.00426 0.00612 0.55499 D17 -0.54085 -0.00016 0.00266 -0.00696 -0.00430 -0.54515 D18 2.54235 0.00007 0.00577 -0.00116 0.00462 2.54697 D19 3.12286 -0.00041 -0.00475 -0.00622 -0.01097 3.11189 D20 0.05640 -0.00048 -0.00019 -0.00979 -0.00999 0.04641 D21 -0.01934 0.00029 -0.00906 0.01068 0.00161 -0.01773 D22 -3.08579 0.00022 -0.00451 0.00711 0.00258 -3.08321 D23 3.11727 0.00032 0.00185 0.00811 0.00996 3.12723 D24 -0.05179 0.00056 0.00147 0.01108 0.01255 -0.03924 D25 -0.02370 -0.00039 0.00629 -0.00929 -0.00299 -0.02669 D26 3.09043 -0.00016 0.00591 -0.00632 -0.00040 3.09003 D27 -3.06838 -0.00029 0.00636 -0.00588 0.00045 -3.06793 D28 0.08083 -0.00007 0.00374 -0.00224 0.00148 0.08232 D29 -0.00111 -0.00024 0.00181 -0.00232 -0.00053 -0.00164 D30 -3.13509 -0.00001 -0.00081 0.00133 0.00051 -3.13458 D31 -1.41875 -0.00001 -0.00635 0.01036 0.00403 -1.41472 D32 1.71301 -0.00005 -0.00255 0.00701 0.00445 1.71745 D33 1.79196 -0.00007 -0.00214 0.00706 0.00492 1.79688 D34 -1.35947 -0.00010 0.00165 0.00371 0.00534 -1.35413 D35 2.98917 -0.00012 0.00805 -0.00326 0.00475 2.99393 D36 -0.09937 -0.00015 0.00501 -0.00835 -0.00334 -0.10271 D37 -0.14472 0.00012 0.00542 0.00044 0.00581 -0.13891 D38 3.04992 0.00008 0.00238 -0.00466 -0.00228 3.04763 D39 -3.01807 -0.00025 -0.01089 0.00344 -0.00748 -3.02555 D40 0.14787 -0.00048 -0.00670 -0.00267 -0.00939 0.13848 D41 0.06144 0.00005 -0.00761 0.00968 0.00206 0.06350 D42 -3.05581 -0.00019 -0.00343 0.00357 0.00015 -3.05566 D43 0.00267 0.00026 0.00163 -0.00038 0.00126 0.00393 D44 -3.10985 0.00001 0.00200 -0.00350 -0.00149 -3.11134 D45 3.12119 0.00045 -0.00236 0.00541 0.00304 3.12423 D46 0.00866 0.00019 -0.00199 0.00230 0.00030 0.00896 D47 0.70773 -0.00033 0.00628 -0.00231 0.00397 0.71170 D48 -1.43128 0.00018 0.00333 0.00279 0.00612 -1.42516 D49 2.76902 -0.00010 0.00609 -0.00179 0.00430 2.77332 D50 -2.41093 -0.00053 0.01021 -0.00804 0.00217 -2.40876 D51 1.73324 -0.00002 0.00726 -0.00294 0.00432 1.73756 D52 -0.34964 -0.00030 0.01002 -0.00752 0.00250 -0.34715 D53 3.10815 -0.00001 -0.00072 0.00035 -0.00037 3.10779 D54 -0.02870 0.00000 -0.00124 0.00060 -0.00061 -0.02931 D55 -0.02373 0.00002 -0.00449 0.00366 -0.00079 -0.02452 D56 3.12260 0.00004 -0.00501 0.00391 -0.00103 3.12157 D57 -3.14013 0.00003 -0.00265 0.00398 0.00135 -3.13878 D58 0.01032 -0.00003 -0.00009 0.00035 0.00026 0.01058 D59 -0.00810 -0.00001 0.00103 0.00073 0.00176 -0.00635 D60 -3.14084 -0.00006 0.00360 -0.00290 0.00067 -3.14016 D61 0.03814 0.00000 0.00367 -0.00487 -0.00125 0.03689 D62 3.14068 0.00015 -0.00611 0.00604 0.00013 3.14082 D63 -3.10817 -0.00002 0.00419 -0.00512 -0.00100 -3.10917 D64 -0.00562 0.00014 -0.00559 0.00580 0.00038 -0.00524 D65 -0.02165 -0.00005 0.00064 0.00175 0.00240 -0.01925 D66 3.08460 -0.00007 -0.00965 0.00538 -0.00436 3.08024 D67 -3.11925 -0.00014 0.01165 -0.01066 0.00117 -3.11808 D68 -0.01299 -0.00016 0.00136 -0.00704 -0.00560 -0.01859 D69 2.27679 0.00028 0.02296 -0.00084 0.02219 2.29898 D70 -0.76371 -0.00017 0.03326 -0.01259 0.02066 -0.74305 D71 -0.90779 0.00041 0.01224 0.01125 0.02350 -0.88430 D72 2.33489 -0.00005 0.02255 -0.00051 0.02197 2.35686 D73 -0.00849 0.00007 -0.00393 0.00242 -0.00148 -0.00998 D74 3.12748 0.00001 -0.00373 0.00086 -0.00286 3.12462 D75 -3.11647 0.00006 0.00591 -0.00108 0.00485 -3.11163 D76 0.01950 0.00000 0.00612 -0.00263 0.00346 0.02296 D77 0.02391 -0.00004 0.00311 -0.00372 -0.00065 0.02326 D78 -3.12654 0.00002 0.00055 -0.00009 0.00044 -3.12610 D79 -3.11215 0.00001 0.00292 -0.00219 0.00071 -3.11144 D80 0.02059 0.00007 0.00035 0.00144 0.00180 0.02239 D81 0.28276 -0.00019 0.01377 -0.00763 0.00620 0.28896 D82 3.04224 -0.00009 0.00317 -0.00660 -0.00341 3.03883 D83 -2.96184 0.00023 0.00302 0.00460 0.00761 -2.95423 D84 -0.20236 0.00033 -0.00757 0.00562 -0.00201 -0.20437 D85 -3.13210 -0.00034 0.00757 -0.00876 -0.00122 -3.13332 D86 1.15559 -0.00009 0.00636 -0.00658 -0.00025 1.15534 D87 -1.14557 -0.00024 0.00731 -0.00973 -0.00246 -1.14803 D88 -0.35541 -0.00018 -0.00215 -0.00771 -0.00982 -0.36523 D89 -2.35090 0.00007 -0.00336 -0.00553 -0.00886 -2.35975 D90 1.63113 -0.00008 -0.00241 -0.00868 -0.01106 1.62007 D91 1.83082 0.00001 0.00913 0.00528 0.01443 1.84525 D92 -1.49383 -0.00017 0.01819 -0.00970 0.00846 -1.48536 D93 -2.49546 -0.00002 0.00806 0.00452 0.01260 -2.48287 D94 0.46308 -0.00020 0.01711 -0.01046 0.00663 0.46971 D95 -0.15137 0.00025 0.00859 0.00630 0.01492 -0.13645 D96 2.80718 0.00006 0.01765 -0.00868 0.00895 2.81613 D97 2.06301 -0.00006 0.00329 -0.01048 -0.00716 2.05585 D98 -0.01985 0.00007 0.00036 -0.00810 -0.00771 -0.02756 D99 -2.11709 -0.00005 0.00149 -0.00882 -0.00730 -2.12439 D100 -0.89274 -0.00001 -0.00519 0.00428 -0.00094 -0.89368 D101 -2.97560 0.00013 -0.00812 0.00667 -0.00149 -2.97709 D102 1.21035 0.00001 -0.00699 0.00594 -0.00108 1.20927 D103 -1.68447 0.00008 0.01091 0.01593 0.02685 -1.65762 D104 2.40267 0.00016 0.01109 0.01533 0.02642 2.42909 D105 0.36540 0.00005 0.01458 0.01274 0.02733 0.39272 D106 1.27487 0.00004 0.01997 0.00114 0.02110 1.29597 D107 -0.92117 0.00011 0.02014 0.00054 0.02067 -0.90050 D108 -2.95845 -0.00000 0.02363 -0.00205 0.02157 -2.93687 D109 3.09912 0.00006 0.01751 -0.01600 0.00151 3.10063 D110 1.01219 0.00015 0.01533 -0.01422 0.00112 1.01331 D111 -1.09871 -0.00007 0.01902 -0.01767 0.00134 -1.09736 D112 -1.00260 -0.00019 0.01414 -0.01372 0.00042 -1.00219 D113 -3.08953 -0.00010 0.01196 -0.01194 0.00003 -3.08950 D114 1.08276 -0.00032 0.01566 -0.01539 0.00025 1.08301 D115 1.06833 0.00000 0.01560 -0.01401 0.00160 1.06993 D116 -1.01859 0.00009 0.01343 -0.01223 0.00121 -1.01738 D117 -3.12949 -0.00013 0.01712 -0.01568 0.00144 -3.12805 D118 -3.00836 0.00007 0.00337 0.00122 0.00458 -3.00378 D119 1.19363 0.00015 0.00160 0.00300 0.00460 1.19823 D120 -0.92949 0.00017 0.00325 0.00203 0.00527 -0.92422 D121 1.08766 -0.00022 0.00470 -0.00056 0.00414 1.09180 D122 -0.99353 -0.00014 0.00294 0.00122 0.00416 -0.98937 D123 -3.11665 -0.00012 0.00458 0.00025 0.00483 -3.11182 D124 -0.98679 -0.00008 0.00066 0.00233 0.00299 -0.98379 D125 -3.06798 -0.00000 -0.00111 0.00411 0.00301 -3.06497 D126 1.09208 0.00002 0.00054 0.00314 0.00369 1.09577 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.190861 0.001800 NO RMS Displacement 0.030882 0.001200 NO Predicted change in Energy=-1.144207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.358693 0.742312 1.513053 2 6 0 -6.138413 1.906447 0.926470 3 8 0 -6.146943 -0.203106 2.125078 4 8 0 -1.566372 -1.468047 -1.830788 5 6 0 -2.438448 -1.012745 -1.159024 6 7 0 -2.244375 0.123961 -0.377596 7 6 0 -3.220592 0.727253 0.400635 8 8 0 -2.991266 1.744242 0.983288 9 7 0 -4.454133 0.104514 0.482366 10 6 0 -4.710820 -1.013139 -0.299350 11 6 0 -3.786144 -1.559377 -1.081827 12 1 0 -4.674570 1.103049 2.255923 13 1 0 -5.459728 2.646225 0.526127 14 1 0 -6.722224 2.366614 1.716398 15 6 0 -0.975806 0.775865 -0.442952 16 6 0 -6.087978 -1.667858 -0.328216 17 1 0 -3.992854 -2.402829 -1.703116 18 1 0 -6.809629 1.582389 0.140416 19 1 0 -7.031650 -0.181021 1.788253 20 9 0 -7.063622 -0.768359 -0.343443 21 9 0 -6.285507 -2.475310 0.686907 22 9 0 -6.227933 -2.384466 -1.422698 23 6 0 0.103553 0.314722 0.273255 24 6 0 1.353169 0.921996 0.183271 25 6 0 1.473549 2.045782 -0.623574 26 6 0 0.395320 2.538855 -1.337157 27 6 0 -0.810658 1.886852 -1.245744 28 1 0 -0.012640 -0.536161 0.915943 29 6 0 2.428906 0.295190 1.033160 30 17 0 2.964588 2.941632 -0.742906 31 1 0 0.484280 3.415068 -1.947754 32 9 0 -1.838472 2.339570 -1.936099 33 7 0 3.625304 0.036654 0.402722 34 8 0 2.203626 -0.045110 2.148979 35 1 0 3.827589 0.476795 -0.467299 36 16 0 4.980202 -0.525450 1.233258 37 7 0 6.026388 -0.618961 0.002037 38 8 0 4.668233 -1.828452 1.701474 39 8 0 5.415018 0.486975 2.131207 40 6 0 7.094860 0.367974 -0.142667 41 6 0 6.032828 -1.846543 -0.826852 42 1 0 8.062234 -0.112171 -0.071101 43 1 0 7.019820 1.100667 0.641743 44 1 0 7.020151 0.867733 -1.100522 45 6 0 7.089527 -2.840181 -0.346110 46 6 0 6.192159 -1.498722 -2.305960 47 1 0 5.062204 -2.301860 -0.698870 48 1 0 7.047744 -3.746837 -0.941168 49 1 0 6.914409 -3.102763 0.689296 50 1 0 8.090856 -2.432303 -0.437568 51 1 0 6.054318 -2.395195 -2.900518 52 1 0 7.177101 -1.104029 -2.531818 53 1 0 5.452577 -0.770147 -2.622177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2344128 0.0423980 0.0403814 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.0805761834 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.007456 0.000327 -0.000026 Ang= -0.86 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35024412 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 -0.000325566 0.000825701 0.000729915 2 6 -0.000171588 -0.000492118 0.000186962 3 8 -0.000528106 -0.001110868 0.000374317 4 8 0.000034505 -0.000160651 0.000011876 5 6 -0.000189261 0.000191949 -0.000228511 6 7 0.000580221 -0.000069890 0.000007840 7 6 -0.000334639 -0.000112190 0.000750698 8 8 -0.000051399 -0.000094190 -0.000321404 9 7 0.000539842 0.000969566 -0.001177815 10 6 0.000220175 -0.000830874 0.000455197 11 6 0.000186924 0.000032348 -0.000031441 12 1 0.000124347 0.000291531 0.000330851 13 1 0.000089602 0.000071064 -0.000203008 14 1 0.000364030 0.000187121 -0.000006657 15 6 0.000011306 0.000004760 0.000040851 16 6 0.000969472 -0.000528524 -0.000991562 17 1 -0.000033584 0.000030040 -0.000044726 18 1 0.000228998 0.000277277 -0.000117726 19 1 -0.000659816 0.000367677 -0.000255930 20 9 -0.000426215 -0.000038132 -0.000518169 21 9 0.000282840 0.000223931 0.000300620 22 9 -0.000673821 0.000190769 0.000754907 23 6 -0.000091969 -0.000398381 0.000078849 24 6 0.000722225 -0.000180611 0.000222246 25 6 0.000348028 0.000203838 -0.000344444 26 6 -0.000161787 -0.000232145 0.000419334 27 6 -0.000335559 0.000201442 -0.000433846 28 1 0.000096226 0.000148885 -0.000005792 29 6 -0.001441637 -0.001141985 -0.000025813 30 17 -0.000080172 0.000006257 0.000193433 31 1 0.000006943 -0.000032431 0.000029851 32 9 0.000034472 -0.000048924 0.000196633 33 7 0.000660808 0.000843884 -0.001155874 34 8 0.000272222 0.000320485 0.000273090 35 1 0.000141159 0.000074270 -0.000191669 36 16 -0.000345855 -0.000342765 0.000712172 37 7 0.000300348 -0.000470145 0.000866805 38 8 0.000234851 -0.000008666 -0.000257886 39 8 0.000303692 -0.000098363 -0.000272764 40 6 -0.000176766 0.000155340 0.000313419 41 6 -0.000294012 0.000356923 -0.000427448 42 1 -0.000148758 0.000137335 -0.000138731 43 1 -0.000057081 -0.000054314 -0.000135478 44 1 0.000021682 0.000124142 -0.000042071 45 6 0.000361601 -0.000132855 -0.000182880 46 6 0.000037115 0.000196073 0.000200712 47 1 -0.000122358 0.000042972 -0.000105956 48 1 0.000005360 -0.000120774 0.000188367 49 1 -0.000165789 0.000172645 0.000106371 50 1 -0.000201169 0.000193081 0.000045610 51 1 0.000045884 0.000199313 0.000054600 52 1 -0.000140720 -0.000184652 -0.000205328 53 1 -0.000067250 -0.000156171 -0.000022593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441637 RMS 0.000394166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904463 RMS 0.000310993 Search for a local minimum. Step number 26 out of a maximum of 284 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 23 24 25 26 DE= -1.04D-04 DEPred=-1.14D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.1967D+00 3.7098D-01 Trust test= 9.10D-01 RLast= 1.24D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00211 0.00230 0.00233 0.00241 0.00248 Eigenvalues --- 0.00376 0.00441 0.00546 0.00631 0.00706 Eigenvalues --- 0.00814 0.00875 0.01104 0.01147 0.01191 Eigenvalues --- 0.01306 0.01385 0.01491 0.01574 0.01612 Eigenvalues --- 0.01754 0.01787 0.01945 0.02018 0.02103 Eigenvalues --- 0.02268 0.02312 0.02511 0.02590 0.02791 Eigenvalues --- 0.03614 0.04210 0.04705 0.04762 0.05260 Eigenvalues --- 0.05394 0.05437 0.05533 0.05580 0.05608 Eigenvalues --- 0.05673 0.05798 0.06028 0.06148 0.06506 Eigenvalues --- 0.07197 0.07354 0.08602 0.11010 0.11252 Eigenvalues --- 0.11759 0.12148 0.15255 0.15667 0.15815 Eigenvalues --- 0.15899 0.15961 0.15970 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16009 0.16016 0.16034 Eigenvalues --- 0.16054 0.16116 0.16272 0.16331 0.17537 Eigenvalues --- 0.17762 0.18187 0.18454 0.19415 0.22267 Eigenvalues --- 0.22859 0.22976 0.23226 0.23428 0.23681 Eigenvalues --- 0.24103 0.24538 0.24692 0.24862 0.24929 Eigenvalues --- 0.24957 0.24997 0.25005 0.25071 0.25177 Eigenvalues --- 0.25426 0.25797 0.25914 0.26758 0.27564 Eigenvalues --- 0.27787 0.28072 0.28335 0.28510 0.28863 Eigenvalues --- 0.30382 0.30964 0.31597 0.32847 0.32877 Eigenvalues --- 0.33473 0.33594 0.33666 0.33699 0.33743 Eigenvalues --- 0.33774 0.33779 0.33801 0.33842 0.33862 Eigenvalues --- 0.33883 0.33940 0.34003 0.34031 0.34192 Eigenvalues --- 0.34339 0.34588 0.34919 0.35825 0.37018 Eigenvalues --- 0.37270 0.37680 0.38569 0.39012 0.39388 Eigenvalues --- 0.40153 0.41296 0.42047 0.42645 0.43858 Eigenvalues --- 0.46388 0.47482 0.49103 0.49922 0.51172 Eigenvalues --- 0.52936 0.54751 0.55034 0.57079 0.57538 Eigenvalues --- 0.59055 0.62831 0.71365 0.73101 0.88745 Eigenvalues --- 0.89393 0.92732 0.94712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 RFO step: Lambda=-1.74268202D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20268 0.15572 -0.55323 0.19483 Iteration 1 RMS(Cart)= 0.03485320 RMS(Int)= 0.00025831 Iteration 2 RMS(Cart)= 0.00050674 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87043 0.00025 -0.00002 0.00026 0.00024 2.87067 R2 2.59776 0.00105 -0.00129 0.00153 0.00025 2.59800 R3 2.85801 -0.00120 0.00362 -0.00306 0.00055 2.85856 R4 2.02652 -0.00007 -0.00059 0.00021 -0.00038 2.02614 R5 2.04244 0.00005 -0.00010 0.00016 0.00006 2.04250 R6 2.04979 0.00016 -0.00011 0.00030 0.00019 2.04997 R7 2.04704 -0.00030 0.00018 -0.00035 -0.00017 2.04687 R8 1.78941 -0.00051 -0.00027 -0.00042 -0.00068 1.78873 R9 2.25114 -0.00014 -0.00019 0.00010 -0.00010 2.25105 R10 2.63235 0.00012 -0.00037 0.00051 0.00013 2.63249 R11 2.75216 0.00004 -0.00004 -0.00004 -0.00008 2.75208 R12 2.62026 -0.00033 0.00017 -0.00035 -0.00019 2.62007 R13 2.69809 -0.00026 -0.00068 0.00061 -0.00007 2.69802 R14 2.25689 0.00003 0.00002 0.00010 0.00013 2.25702 R15 2.61583 -0.00056 0.00022 -0.00093 -0.00070 2.61512 R16 2.62265 -0.00035 -0.00056 0.00044 -0.00011 2.62253 R17 2.51104 -0.00011 0.00028 -0.00033 -0.00005 2.51100 R18 2.88210 -0.00001 0.00028 -0.00069 -0.00041 2.88169 R19 2.01780 0.00000 -0.00018 0.00020 0.00003 2.01783 R20 2.59837 -0.00013 -0.00037 -0.00019 -0.00056 2.59781 R21 2.60895 -0.00029 -0.00057 0.00109 0.00052 2.60946 R22 2.50787 -0.00054 0.00065 -0.00024 0.00041 2.50828 R23 2.47941 -0.00044 -0.00009 -0.00056 -0.00065 2.47876 R24 2.48627 0.00100 -0.00072 0.00157 0.00086 2.48713 R25 2.63101 0.00014 0.00119 -0.00012 0.00108 2.63209 R26 2.02699 -0.00012 -0.00031 -0.00017 -0.00048 2.02651 R27 2.62419 0.00028 0.00039 0.00017 0.00055 2.62474 R28 2.84867 0.00066 0.00094 0.00021 0.00115 2.84982 R29 2.61500 0.00022 0.00014 0.00020 0.00034 2.61534 R30 3.29484 -0.00004 0.00111 -0.00037 0.00074 3.29558 R31 2.59646 -0.00027 -0.00019 -0.00037 -0.00056 2.59591 R32 2.02518 0.00001 -0.00004 0.00002 -0.00002 2.02516 R33 2.49125 0.00020 -0.00036 0.00046 0.00010 2.49135 R34 2.60183 0.00058 -0.00032 0.00059 0.00027 2.60210 R35 2.24520 -0.00038 0.00050 -0.00013 0.00037 2.24557 R36 1.88175 -0.00010 -0.00027 -0.00004 -0.00030 1.88145 R37 3.18546 -0.00044 0.00102 -0.00214 -0.00112 3.18434 R38 3.05829 0.00084 0.00029 0.00139 0.00168 3.05998 R39 2.68206 -0.00005 -0.00068 0.00066 -0.00002 2.68204 R40 2.68606 0.00035 -0.00041 0.00091 0.00050 2.68656 R41 2.76224 0.00017 -0.00051 0.00107 0.00055 2.76279 R42 2.79913 0.00036 0.00056 -0.00019 0.00037 2.79950 R43 2.04534 0.00024 0.00009 0.00031 0.00041 2.04575 R44 2.03334 0.00002 0.00000 0.00003 0.00004 2.03337 R45 2.04652 0.00001 -0.00009 0.00003 -0.00007 2.04645 R46 2.88766 -0.00007 -0.00033 0.00055 0.00022 2.88788 R47 2.88710 0.00006 0.00038 -0.00055 -0.00017 2.88693 R48 2.04038 -0.00004 -0.00003 0.00012 0.00008 2.04046 R49 2.05091 0.00007 -0.00010 0.00023 0.00014 2.05104 R50 2.04552 -0.00020 -0.00006 -0.00035 -0.00041 2.04511 R51 2.05049 0.00015 -0.00004 0.00023 0.00019 2.05068 R52 2.04943 -0.00006 -0.00002 -0.00013 -0.00014 2.04928 R53 2.05008 -0.00018 -0.00001 -0.00009 -0.00010 2.04998 R54 2.05085 -0.00001 0.00005 -0.00007 -0.00001 2.05084 A1 1.98741 0.00063 0.00025 0.00181 0.00206 1.98948 A2 1.94663 0.00072 -0.00094 0.00063 -0.00033 1.94630 A3 1.91471 -0.00068 0.00052 -0.00153 -0.00103 1.91368 A4 1.93514 -0.00130 0.00564 -0.00623 -0.00058 1.93456 A5 1.86370 0.00042 -0.00350 0.00362 0.00013 1.86384 A6 1.80534 0.00013 -0.00243 0.00190 -0.00052 1.80481 A7 1.92333 -0.00033 0.00130 -0.00335 -0.00205 1.92129 A8 1.89672 0.00025 0.00016 0.00091 0.00107 1.89779 A9 1.94876 0.00031 -0.00142 0.00315 0.00173 1.95048 A10 1.89373 -0.00018 0.00067 -0.00234 -0.00168 1.89204 A11 1.90188 -0.00001 -0.00045 0.00012 -0.00033 1.90155 A12 1.89849 -0.00006 -0.00021 0.00141 0.00120 1.89969 A13 1.94049 0.00038 0.00055 0.00177 0.00232 1.94281 A14 2.12496 0.00009 0.00023 0.00017 0.00039 2.12536 A15 2.16986 -0.00011 0.00032 -0.00068 -0.00037 2.16949 A16 1.98829 0.00002 -0.00047 0.00051 0.00002 1.98832 A17 2.17951 -0.00003 0.00032 -0.00038 -0.00007 2.17944 A18 2.06088 -0.00015 0.00050 -0.00032 0.00018 2.06106 A19 2.04045 0.00018 -0.00087 0.00088 0.00002 2.04047 A20 2.10497 0.00018 -0.00062 0.00046 -0.00016 2.10480 A21 2.05420 -0.00021 0.00035 -0.00043 -0.00008 2.05413 A22 2.12398 0.00003 0.00030 -0.00006 0.00023 2.12421 A23 1.96438 0.00131 -0.00146 0.00312 0.00164 1.96603 A24 2.23046 -0.00190 0.00224 -0.00424 -0.00201 2.22845 A25 2.08732 0.00059 -0.00060 0.00125 0.00064 2.08796 A26 2.13415 -0.00032 0.00055 -0.00097 -0.00042 2.13373 A27 2.12161 -0.00009 -0.00086 0.00206 0.00119 2.12279 A28 2.02722 0.00041 0.00037 -0.00102 -0.00066 2.02656 A29 2.11866 -0.00005 0.00020 -0.00007 0.00012 2.11879 A30 2.03173 -0.00001 -0.00018 0.00015 -0.00003 2.03170 A31 2.13251 0.00007 0.00000 -0.00003 -0.00003 2.13248 A32 2.11822 0.00010 0.00015 0.00040 0.00055 2.11877 A33 2.09477 -0.00017 -0.00015 -0.00003 -0.00018 2.09460 A34 2.07016 0.00007 -0.00001 -0.00037 -0.00037 2.06978 A35 1.95313 0.00039 -0.00106 0.00249 0.00142 1.95455 A36 1.96653 -0.00011 -0.00005 -0.00008 -0.00014 1.96639 A37 1.92369 -0.00030 0.00254 -0.00397 -0.00143 1.92226 A38 1.89159 -0.00031 -0.00180 0.00174 -0.00007 1.89152 A39 1.85607 0.00008 -0.00064 0.00066 0.00002 1.85609 A40 1.86754 0.00026 0.00104 -0.00087 0.00017 1.86771 A41 2.12305 -0.00003 0.00138 -0.00065 0.00072 2.12378 A42 2.08645 0.00014 0.00006 0.00092 0.00099 2.08743 A43 2.07368 -0.00010 -0.00143 -0.00028 -0.00171 2.07197 A44 2.05820 -0.00004 -0.00192 0.00110 -0.00082 2.05738 A45 2.00721 -0.00019 -0.00503 -0.00156 -0.00659 2.00062 A46 2.21706 0.00024 0.00702 0.00050 0.00753 2.22459 A47 2.11814 -0.00015 0.00051 -0.00050 0.00002 2.11817 A48 2.12904 0.00029 0.00301 0.00003 0.00305 2.13210 A49 2.03528 -0.00013 -0.00343 0.00028 -0.00314 2.03214 A50 2.07203 -0.00001 0.00070 -0.00043 0.00028 2.07231 A51 2.11818 0.00005 -0.00035 0.00019 -0.00016 2.11802 A52 2.09295 -0.00004 -0.00036 0.00023 -0.00012 2.09283 A53 2.12415 0.00017 -0.00061 0.00075 0.00014 2.12429 A54 2.08012 -0.00005 0.00026 -0.00009 0.00017 2.08029 A55 2.07889 -0.00012 0.00036 -0.00067 -0.00032 2.07857 A56 2.02642 0.00004 0.00602 -0.00162 0.00440 2.03082 A57 2.10979 -0.00007 -0.00352 -0.00038 -0.00389 2.10590 A58 2.14243 0.00007 -0.00284 0.00228 -0.00055 2.14188 A59 2.08700 -0.00042 0.00030 0.00064 0.00086 2.08786 A60 2.13584 0.00114 -0.00314 0.00611 0.00290 2.13873 A61 1.99829 -0.00061 -0.00116 -0.00127 -0.00251 1.99578 A62 1.73556 -0.00006 0.00009 -0.00265 -0.00255 1.73301 A63 1.86712 0.00020 -0.00048 0.00045 -0.00003 1.86709 A64 1.89613 -0.00019 -0.00013 -0.00075 -0.00088 1.89525 A65 1.91774 0.00003 0.00029 0.00185 0.00213 1.91987 A66 1.90076 0.00030 -0.00049 0.00185 0.00136 1.90212 A67 2.10918 -0.00025 0.00062 -0.00118 -0.00056 2.10862 A68 2.10462 0.00019 -0.00023 0.00134 0.00109 2.10571 A69 2.06738 0.00062 -0.00043 -0.00071 -0.00116 2.06621 A70 2.09554 -0.00083 0.00060 -0.00318 -0.00261 2.09293 A71 1.92544 -0.00008 0.00035 -0.00047 -0.00012 1.92532 A72 1.91412 -0.00015 -0.00144 0.00180 0.00036 1.91448 A73 1.92699 0.00025 0.00058 -0.00050 0.00008 1.92707 A74 1.89252 -0.00000 0.00033 -0.00064 -0.00031 1.89221 A75 1.90165 -0.00006 0.00022 -0.00064 -0.00042 1.90123 A76 1.90259 0.00004 -0.00003 0.00044 0.00041 1.90300 A77 1.94535 0.00045 -0.00126 0.00387 0.00261 1.94795 A78 1.93215 -0.00014 0.00199 -0.00494 -0.00294 1.92921 A79 1.85381 -0.00006 -0.00015 0.00006 -0.00009 1.85371 A80 1.96113 -0.00036 -0.00030 -0.00072 -0.00101 1.96012 A81 1.88614 -0.00006 -0.00018 0.00081 0.00063 1.88677 A82 1.88022 0.00019 -0.00012 0.00103 0.00091 1.88113 A83 1.92208 -0.00042 0.00031 -0.00219 -0.00188 1.92020 A84 1.92495 0.00030 -0.00017 0.00193 0.00176 1.92671 A85 1.94680 0.00019 -0.00052 0.00119 0.00067 1.94746 A86 1.89187 0.00001 0.00037 -0.00058 -0.00021 1.89166 A87 1.87899 0.00001 0.00008 -0.00099 -0.00091 1.87808 A88 1.89769 -0.00010 -0.00005 0.00055 0.00051 1.89820 A89 1.90637 0.00027 0.00016 0.00064 0.00080 1.90717 A90 1.95959 -0.00030 0.00005 -0.00178 -0.00173 1.95786 A91 1.94320 -0.00007 0.00020 -0.00043 -0.00023 1.94297 A92 1.87758 -0.00007 -0.00015 -0.00017 -0.00032 1.87727 A93 1.88450 -0.00006 -0.00011 0.00076 0.00065 1.88515 A94 1.89000 0.00024 -0.00018 0.00109 0.00091 1.89090 D1 3.06937 0.00030 -0.00342 0.00109 -0.00233 3.06704 D2 0.99646 0.00055 -0.00508 0.00535 0.00027 0.99673 D3 -1.09764 0.00027 -0.00405 0.00105 -0.00299 -1.10063 D4 -1.00760 -0.00035 0.00371 -0.00541 -0.00171 -1.00931 D5 -3.08051 -0.00009 0.00204 -0.00114 0.00089 -3.07962 D6 1.10858 -0.00038 0.00308 -0.00545 -0.00237 1.10621 D7 0.98203 -0.00018 0.00052 -0.00365 -0.00313 0.97890 D8 -1.09088 0.00008 -0.00115 0.00062 -0.00053 -1.09141 D9 3.09821 -0.00021 -0.00011 -0.00369 -0.00380 3.09441 D10 0.41278 0.00051 0.02537 0.01784 0.04321 0.45599 D11 -1.79944 0.00011 0.02175 0.02074 0.04248 -1.75697 D12 2.52876 0.00035 0.02371 0.01957 0.04329 2.57206 D13 1.51150 -0.00047 -0.00368 0.00223 -0.00145 1.51004 D14 -1.67957 -0.00040 0.00022 0.00550 0.00571 -1.67385 D15 -2.53713 -0.00009 0.00040 0.00017 0.00058 -2.53656 D16 0.55499 -0.00002 0.00430 0.00344 0.00775 0.56273 D17 -0.54515 -0.00009 -0.00243 0.00265 0.00021 -0.54494 D18 2.54697 -0.00002 0.00147 0.00592 0.00738 2.55435 D19 3.11189 0.00003 -0.00021 0.00313 0.00293 3.11482 D20 0.04641 -0.00003 0.00061 0.00022 0.00084 0.04724 D21 -0.01773 0.00002 -0.00626 0.00357 -0.00269 -0.02043 D22 -3.08321 -0.00004 -0.00544 0.00066 -0.00478 -3.08800 D23 3.12723 -0.00007 0.00030 -0.00204 -0.00174 3.12549 D24 -0.03924 0.00007 0.00136 -0.00014 0.00122 -0.03802 D25 -0.02669 -0.00006 0.00653 -0.00248 0.00405 -0.02263 D26 3.09003 0.00008 0.00759 -0.00058 0.00701 3.09704 D27 -3.06793 -0.00019 0.00385 -0.00555 -0.00170 -3.06963 D28 0.08232 -0.00000 0.00132 -0.00180 -0.00048 0.08184 D29 -0.00164 -0.00014 0.00308 -0.00271 0.00037 -0.00127 D30 -3.13458 0.00005 0.00056 0.00103 0.00160 -3.13298 D31 -1.41472 -0.00002 0.01224 -0.00626 0.00597 -1.40875 D32 1.71745 -0.00008 0.01092 -0.00474 0.00619 1.72364 D33 1.79688 -0.00007 0.01295 -0.00889 0.00405 1.80093 D34 -1.35413 -0.00013 0.01163 -0.00736 0.00427 -1.34986 D35 2.99393 -0.00005 0.00753 0.00142 0.00895 3.00287 D36 -0.10271 -0.00003 0.00388 -0.00137 0.00251 -0.10020 D37 -0.13891 0.00014 0.00499 0.00520 0.01019 -0.12872 D38 3.04763 0.00016 0.00133 0.00241 0.00375 3.05138 D39 -3.02555 -0.00010 -0.00766 -0.00113 -0.00879 -3.03434 D40 0.13848 -0.00033 -0.01065 -0.00471 -0.01536 0.12312 D41 0.06350 -0.00001 -0.00354 0.00237 -0.00116 0.06234 D42 -3.05566 -0.00025 -0.00653 -0.00120 -0.00773 -3.06339 D43 0.00393 0.00007 -0.00197 -0.00031 -0.00228 0.00165 D44 -3.11134 -0.00008 -0.00309 -0.00232 -0.00541 -3.11675 D45 3.12423 0.00029 0.00084 0.00313 0.00397 3.12820 D46 0.00896 0.00014 -0.00027 0.00112 0.00085 0.00981 D47 0.71170 -0.00013 0.00891 -0.00391 0.00500 0.71670 D48 -1.42516 0.00007 0.01212 -0.00799 0.00413 -1.42104 D49 2.77332 0.00002 0.00910 -0.00411 0.00499 2.77831 D50 -2.40876 -0.00034 0.00608 -0.00728 -0.00119 -2.40995 D51 1.73756 -0.00014 0.00929 -0.01136 -0.00206 1.73549 D52 -0.34715 -0.00019 0.00627 -0.00748 -0.00120 -0.34835 D53 3.10779 0.00001 0.00034 -0.00017 0.00017 3.10795 D54 -0.02931 0.00002 -0.00037 0.00029 -0.00010 -0.02941 D55 -0.02452 0.00007 0.00165 -0.00168 -0.00005 -0.02457 D56 3.12157 0.00007 0.00093 -0.00122 -0.00031 3.12126 D57 -3.13878 -0.00001 0.00091 -0.00195 -0.00104 -3.13982 D58 0.01058 -0.00003 -0.00034 0.00069 0.00035 0.01093 D59 -0.00635 -0.00007 -0.00037 -0.00046 -0.00083 -0.00717 D60 -3.14016 -0.00009 -0.00163 0.00218 0.00056 -3.13960 D61 0.03689 0.00002 -0.00184 0.00258 0.00076 0.03765 D62 3.14082 0.00016 0.00097 0.00349 0.00437 -3.13799 D63 -3.10917 0.00002 -0.00112 0.00212 0.00103 -3.10814 D64 -0.00524 0.00015 0.00168 0.00303 0.00465 -0.00060 D65 -0.01925 -0.00012 0.00073 -0.00138 -0.00065 -0.01990 D66 3.08024 0.00015 0.00421 -0.00672 -0.00248 3.07777 D67 -3.11808 -0.00027 -0.00198 -0.00236 -0.00442 -3.12250 D68 -0.01859 0.00001 0.00151 -0.00771 -0.00624 -0.02483 D69 2.29898 0.00030 0.03917 0.00042 0.03958 2.33856 D70 -0.74305 -0.00009 0.04279 -0.00274 0.04005 -0.70300 D71 -0.88430 0.00045 0.04191 0.00144 0.04334 -0.84095 D72 2.35686 0.00005 0.04552 -0.00172 0.04382 2.40067 D73 -0.00998 0.00012 0.00054 -0.00066 -0.00014 -0.01012 D74 3.12462 0.00012 0.00090 -0.00199 -0.00109 3.12353 D75 -3.11163 -0.00014 -0.00295 0.00441 0.00144 -3.11019 D76 0.02296 -0.00015 -0.00259 0.00309 0.00050 0.02346 D77 0.02326 -0.00002 -0.00071 0.00161 0.00092 0.02418 D78 -3.12610 -0.00001 0.00055 -0.00102 -0.00047 -3.12657 D79 -3.11144 -0.00002 -0.00107 0.00292 0.00185 -3.10959 D80 0.02239 -0.00000 0.00019 0.00028 0.00047 0.02285 D81 0.28896 -0.00019 0.00970 -0.00433 0.00538 0.29434 D82 3.03883 -0.00003 -0.00331 0.01194 0.00862 3.04745 D83 -2.95423 0.00020 0.00596 -0.00128 0.00469 -2.94954 D84 -0.20437 0.00036 -0.00706 0.01499 0.00794 -0.19643 D85 -3.13332 -0.00029 0.00176 -0.01933 -0.01758 3.13228 D86 1.15534 -0.00035 0.00156 -0.02041 -0.01886 1.13648 D87 -1.14803 -0.00004 0.00121 -0.01870 -0.01749 -1.16552 D88 -0.36523 -0.00012 -0.01036 -0.00353 -0.01387 -0.37910 D89 -2.35975 -0.00019 -0.01055 -0.00461 -0.01515 -2.37490 D90 1.62007 0.00012 -0.01090 -0.00289 -0.01378 1.60628 D91 1.84525 -0.00005 0.00541 0.00541 0.01083 1.85608 D92 -1.48536 -0.00028 0.00524 -0.01011 -0.00487 -1.49023 D93 -2.48287 0.00016 0.00501 0.00531 0.01032 -2.47255 D94 0.46971 -0.00008 0.00484 -0.01021 -0.00537 0.46433 D95 -0.13645 0.00009 0.00567 0.00681 0.01249 -0.12396 D96 2.81613 -0.00014 0.00551 -0.00871 -0.00320 2.81292 D97 2.05585 -0.00008 -0.00437 0.00094 -0.00344 2.05241 D98 -0.02756 0.00007 -0.00410 0.00090 -0.00321 -0.03077 D99 -2.12439 -0.00004 -0.00351 -0.00048 -0.00400 -2.12838 D100 -0.89368 0.00000 -0.00411 0.01644 0.01233 -0.88135 D101 -2.97709 0.00015 -0.00384 0.01639 0.01256 -2.96453 D102 1.20927 0.00004 -0.00325 0.01501 0.01177 1.22104 D103 -1.65762 -0.00016 -0.00015 -0.01061 -0.01078 -1.66840 D104 2.42909 0.00009 -0.00033 -0.00883 -0.00918 2.41992 D105 0.39272 -0.00003 -0.00113 -0.00754 -0.00869 0.38403 D106 1.29597 -0.00028 -0.00041 -0.02554 -0.02594 1.27003 D107 -0.90050 -0.00003 -0.00059 -0.02377 -0.02434 -0.92484 D108 -2.93687 -0.00015 -0.00139 -0.02248 -0.02386 -2.96073 D109 3.10063 0.00007 0.00257 -0.00882 -0.00625 3.09438 D110 1.01331 0.00013 0.00203 -0.00793 -0.00590 1.00742 D111 -1.09736 -0.00008 0.00254 -0.01074 -0.00820 -1.10556 D112 -1.00219 -0.00005 0.00400 -0.01291 -0.00890 -1.01109 D113 -3.08950 0.00001 0.00346 -0.01201 -0.00856 -3.09806 D114 1.08301 -0.00019 0.00397 -0.01483 -0.01085 1.07216 D115 1.06993 -0.00007 0.00357 -0.01154 -0.00797 1.06196 D116 -1.01738 -0.00001 0.00302 -0.01065 -0.00763 -1.02501 D117 -3.12805 -0.00021 0.00354 -0.01346 -0.00992 -3.13798 D118 -3.00378 0.00001 0.00259 -0.00701 -0.00442 -3.00820 D119 1.19823 0.00011 0.00264 -0.00610 -0.00346 1.19477 D120 -0.92422 0.00007 0.00269 -0.00593 -0.00324 -0.92746 D121 1.09180 -0.00020 0.00295 -0.00777 -0.00482 1.08698 D122 -0.98937 -0.00010 0.00299 -0.00686 -0.00387 -0.99324 D123 -3.11182 -0.00014 0.00304 -0.00669 -0.00365 -3.11546 D124 -0.98379 -0.00003 0.00342 -0.00901 -0.00558 -0.98938 D125 -3.06497 0.00006 0.00347 -0.00810 -0.00463 -3.06960 D126 1.09577 0.00002 0.00352 -0.00793 -0.00441 1.09136 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.136903 0.001800 NO RMS Displacement 0.034804 0.001200 NO Predicted change in Energy=-8.759395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.367346 0.740450 1.510547 2 6 0 -6.141752 1.908502 0.924383 3 8 0 -6.158380 -0.207123 2.115902 4 8 0 -1.575729 -1.452244 -1.847080 5 6 0 -2.446773 -0.999869 -1.172097 6 7 0 -2.249470 0.128268 -0.379020 7 6 0 -3.223703 0.725607 0.406084 8 8 0 -2.990927 1.735081 1.000454 9 7 0 -4.458417 0.105248 0.481672 10 6 0 -4.717991 -1.005107 -0.309328 11 6 0 -3.794634 -1.546248 -1.096848 12 1 0 -4.686022 1.098046 2.257211 13 1 0 -5.457759 2.648133 0.532813 14 1 0 -6.728717 2.368006 1.712494 15 6 0 -0.978676 0.776497 -0.436436 16 6 0 -6.093479 -1.662852 -0.337614 17 1 0 -4.001853 -2.386957 -1.721701 18 1 0 -6.808101 1.591008 0.131659 19 1 0 -7.031672 -0.210547 1.750782 20 9 0 -7.072735 -0.766861 -0.344909 21 9 0 -6.285365 -2.476931 0.672841 22 9 0 -6.233409 -2.373459 -1.436548 23 6 0 0.100360 0.301104 0.270310 24 6 0 1.352580 0.905385 0.187892 25 6 0 1.474630 2.041896 -0.601185 26 6 0 0.396383 2.549345 -1.304941 27 6 0 -0.811061 1.899515 -1.222267 28 1 0 -0.016287 -0.558828 0.900324 29 6 0 2.422522 0.250891 1.025210 30 17 0 2.965149 2.940700 -0.710074 31 1 0 0.486590 3.435571 -1.900707 32 9 0 -1.838555 2.366947 -1.903334 33 7 0 3.635204 0.036591 0.409149 34 8 0 2.178352 -0.146014 2.118335 35 1 0 3.852877 0.523250 -0.431708 36 16 0 4.977951 -0.560232 1.233972 37 7 0 6.039103 -0.600646 0.011532 38 8 0 4.659110 -1.881086 1.643874 39 8 0 5.398867 0.414196 2.179730 40 6 0 7.117307 0.383184 -0.072262 41 6 0 6.059127 -1.795147 -0.864485 42 1 0 8.079977 -0.108077 -0.010040 43 1 0 7.037398 1.079114 0.744501 44 1 0 7.060292 0.927370 -1.006799 45 6 0 7.123501 -2.798988 -0.423114 46 6 0 6.220425 -1.384438 -2.327072 47 1 0 5.091890 -2.263168 -0.758161 48 1 0 7.083897 -3.682969 -1.051625 49 1 0 6.954592 -3.101344 0.602198 50 1 0 8.122513 -2.383055 -0.504235 51 1 0 6.097396 -2.256754 -2.959468 52 1 0 7.201767 -0.968951 -2.529882 53 1 0 5.473237 -0.652355 -2.616115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2356382 0.0423020 0.0403091 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.4145575378 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999965 -0.008406 0.000288 -0.000152 Ang= -0.96 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35033088 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000867308 0.000473473 0.000884433 2 6 0.000008379 -0.000285818 0.000043689 3 8 -0.000208175 -0.000520459 -0.000136627 4 8 0.000171937 -0.000073577 0.000308183 5 6 -0.000385160 0.000103064 -0.000995843 6 7 0.000459991 0.000019570 0.000220745 7 6 -0.000316794 -0.000051296 0.000364557 8 8 0.000019636 -0.000136616 -0.000165163 9 7 0.000742966 0.000631396 -0.000663453 10 6 0.000185495 -0.000442338 0.000040294 11 6 0.000147806 -0.000011411 0.000267284 12 1 0.000082998 -0.000008962 0.000076370 13 1 0.000058273 0.000136502 -0.000057589 14 1 0.000059885 0.000057611 0.000014201 15 6 0.000221955 0.000132388 0.000304131 16 6 0.000060904 0.000102540 -0.000307320 17 1 0.000032517 0.000109665 0.000042832 18 1 0.000189446 0.000135382 -0.000113188 19 1 0.000106350 0.000183075 -0.000247215 20 9 -0.000473697 -0.000071272 -0.000266737 21 9 0.000331921 -0.000022417 0.000094992 22 9 -0.000216120 -0.000125693 0.000529264 23 6 0.000003223 -0.000255893 0.000364111 24 6 0.000358725 -0.000218477 0.000032976 25 6 0.000427551 0.000137003 -0.000370857 26 6 -0.000178085 -0.000122675 0.000229905 27 6 -0.000311089 -0.000150742 -0.000404333 28 1 0.000010133 0.000089486 0.000029772 29 6 -0.001243473 -0.000764124 -0.000007993 30 17 -0.000144364 0.000006806 0.000111550 31 1 -0.000033411 -0.000023541 0.000036991 32 9 -0.000065320 -0.000011072 0.000110250 33 7 0.000620331 0.000441266 -0.000690984 34 8 0.000290816 0.000550722 0.000044730 35 1 0.000069767 -0.000025348 -0.000107739 36 16 0.000308860 -0.000706791 0.000810721 37 7 -0.000040213 -0.000492755 0.000075073 38 8 0.000045666 0.000392767 -0.000281556 39 8 -0.000100143 0.000285553 -0.000224011 40 6 -0.000175019 0.000091710 0.000005501 41 6 0.000061142 0.000349911 0.000010190 42 1 0.000033855 -0.000007756 -0.000057612 43 1 0.000019297 -0.000114482 -0.000070252 44 1 0.000045536 0.000029162 -0.000004269 45 6 0.000319270 -0.000046652 0.000074558 46 6 -0.000171176 0.000208473 0.000124536 47 1 -0.000129237 0.000180570 -0.000165216 48 1 0.000058392 -0.000130317 0.000100540 49 1 -0.000069004 -0.000007272 -0.000055587 50 1 -0.000215275 0.000041965 0.000000083 51 1 -0.000005215 0.000157274 0.000145023 52 1 -0.000114344 -0.000123180 -0.000043449 53 1 -0.000090399 -0.000096399 -0.000060490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243473 RMS 0.000299486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675219 RMS 0.000185447 Search for a local minimum. Step number 27 out of a maximum of 284 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 23 24 25 26 27 DE= -8.68D-05 DEPred=-8.76D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.1967D+00 4.2051D-01 Trust test= 9.90D-01 RLast= 1.40D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 ITU= 1 0 -1 0 0 1 0 Eigenvalues --- 0.00199 0.00230 0.00231 0.00240 0.00287 Eigenvalues --- 0.00382 0.00455 0.00574 0.00634 0.00705 Eigenvalues --- 0.00824 0.00872 0.01087 0.01111 0.01183 Eigenvalues --- 0.01307 0.01378 0.01477 0.01575 0.01606 Eigenvalues --- 0.01732 0.01789 0.01948 0.02014 0.02103 Eigenvalues --- 0.02269 0.02295 0.02506 0.02590 0.02776 Eigenvalues --- 0.03631 0.04266 0.04697 0.05227 0.05283 Eigenvalues --- 0.05358 0.05429 0.05560 0.05579 0.05607 Eigenvalues --- 0.05670 0.05792 0.05992 0.06136 0.06516 Eigenvalues --- 0.07206 0.07338 0.08578 0.11057 0.11291 Eigenvalues --- 0.11742 0.12399 0.15254 0.15689 0.15825 Eigenvalues --- 0.15887 0.15935 0.15972 0.15981 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16016 0.16031 Eigenvalues --- 0.16061 0.16147 0.16221 0.16334 0.17519 Eigenvalues --- 0.17956 0.18246 0.18736 0.19470 0.22297 Eigenvalues --- 0.22701 0.22905 0.22972 0.23413 0.23573 Eigenvalues --- 0.24133 0.24440 0.24619 0.24727 0.24925 Eigenvalues --- 0.24970 0.24989 0.25001 0.25041 0.25227 Eigenvalues --- 0.25349 0.25649 0.25915 0.26769 0.27528 Eigenvalues --- 0.27802 0.28059 0.28208 0.28499 0.29103 Eigenvalues --- 0.30278 0.31224 0.31792 0.32868 0.32949 Eigenvalues --- 0.33439 0.33497 0.33647 0.33711 0.33744 Eigenvalues --- 0.33765 0.33793 0.33811 0.33860 0.33871 Eigenvalues --- 0.33892 0.33941 0.34009 0.34019 0.34121 Eigenvalues --- 0.34348 0.34709 0.34741 0.35792 0.36963 Eigenvalues --- 0.37284 0.37724 0.38568 0.38967 0.39397 Eigenvalues --- 0.39872 0.41322 0.41669 0.42684 0.43500 Eigenvalues --- 0.45934 0.47388 0.49104 0.49920 0.50345 Eigenvalues --- 0.52801 0.54757 0.55019 0.57066 0.57503 Eigenvalues --- 0.58987 0.62161 0.71294 0.73152 0.88746 Eigenvalues --- 0.89448 0.92575 0.96152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 RFO step: Lambda=-7.98231355D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14914 0.21628 -0.45073 0.22245 -0.13714 Iteration 1 RMS(Cart)= 0.01716716 RMS(Int)= 0.00009255 Iteration 2 RMS(Cart)= 0.00017846 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87067 0.00013 -0.00015 0.00044 0.00030 2.87096 R2 2.59800 0.00046 -0.00025 0.00134 0.00108 2.59909 R3 2.85856 -0.00066 0.00083 -0.00297 -0.00214 2.85642 R4 2.02614 -0.00003 -0.00013 0.00017 0.00004 2.02618 R5 2.04250 0.00013 -0.00005 0.00030 0.00025 2.04275 R6 2.04997 0.00001 0.00004 0.00009 0.00013 2.05011 R7 2.04687 -0.00022 0.00018 -0.00055 -0.00037 2.04650 R8 1.78873 -0.00030 0.00005 -0.00048 -0.00043 1.78830 R9 2.25105 -0.00013 0.00010 -0.00019 -0.00008 2.25096 R10 2.63249 -0.00009 0.00015 -0.00011 0.00004 2.63252 R11 2.75208 0.00004 -0.00009 0.00027 0.00018 2.75226 R12 2.62007 -0.00027 0.00014 -0.00064 -0.00050 2.61957 R13 2.69802 -0.00025 0.00055 -0.00107 -0.00053 2.69749 R14 2.25702 0.00003 0.00006 0.00003 0.00009 2.25711 R15 2.61512 -0.00036 0.00016 -0.00089 -0.00073 2.61439 R16 2.62253 0.00023 -0.00019 0.00052 0.00034 2.62287 R17 2.51100 0.00005 -0.00004 0.00010 0.00006 2.51106 R18 2.88169 0.00019 -0.00025 0.00065 0.00041 2.88210 R19 2.01783 -0.00004 0.00002 -0.00006 -0.00004 2.01779 R20 2.59781 -0.00006 -0.00026 0.00001 -0.00025 2.59756 R21 2.60946 -0.00055 0.00095 -0.00209 -0.00114 2.60832 R22 2.50828 -0.00045 0.00049 -0.00114 -0.00065 2.50763 R23 2.47876 -0.00015 0.00004 -0.00040 -0.00036 2.47840 R24 2.48713 0.00051 0.00005 0.00089 0.00095 2.48807 R25 2.63209 0.00017 0.00018 0.00046 0.00065 2.63273 R26 2.02651 -0.00007 -0.00004 -0.00019 -0.00024 2.02628 R27 2.62474 0.00011 -0.00005 0.00029 0.00025 2.62499 R28 2.84982 0.00057 -0.00056 0.00195 0.00138 2.85120 R29 2.61534 0.00016 -0.00002 0.00043 0.00042 2.61576 R30 3.29558 -0.00005 0.00029 -0.00021 0.00008 3.29566 R31 2.59591 -0.00013 -0.00015 -0.00017 -0.00032 2.59559 R32 2.02516 -0.00001 -0.00000 -0.00002 -0.00003 2.02513 R33 2.49135 0.00008 -0.00000 0.00014 0.00014 2.49149 R34 2.60210 0.00014 -0.00020 0.00024 0.00003 2.60213 R35 2.24557 -0.00033 0.00039 -0.00051 -0.00011 2.24546 R36 1.88145 -0.00009 -0.00003 -0.00023 -0.00026 1.88119 R37 3.18434 -0.00024 -0.00020 -0.00086 -0.00105 3.18329 R38 3.05998 0.00026 -0.00064 0.00170 0.00106 3.06104 R39 2.68204 -0.00015 0.00031 -0.00057 -0.00026 2.68178 R40 2.68656 0.00012 0.00034 -0.00025 0.00009 2.68665 R41 2.76279 -0.00003 0.00018 0.00004 0.00022 2.76301 R42 2.79950 0.00034 -0.00039 0.00094 0.00055 2.80005 R43 2.04575 0.00000 0.00006 -0.00003 0.00003 2.04577 R44 2.03337 0.00006 -0.00004 0.00013 0.00008 2.03346 R45 2.04645 0.00001 -0.00008 0.00014 0.00007 2.04652 R46 2.88788 -0.00019 0.00022 -0.00052 -0.00030 2.88758 R47 2.88693 0.00025 -0.00026 0.00073 0.00047 2.88740 R48 2.04046 -0.00018 0.00012 -0.00052 -0.00039 2.04007 R49 2.05104 -0.00001 0.00003 -0.00002 0.00001 2.05105 R50 2.04511 0.00004 -0.00005 0.00009 0.00004 2.04515 R51 2.05068 0.00001 -0.00002 0.00002 -0.00000 2.05068 R52 2.04928 0.00003 -0.00002 0.00006 0.00004 2.04933 R53 2.04998 -0.00013 0.00006 -0.00024 -0.00017 2.04980 R54 2.05084 -0.00007 0.00005 -0.00015 -0.00010 2.05074 A1 1.98948 0.00010 -0.00017 0.00182 0.00165 1.99113 A2 1.94630 0.00027 -0.00100 0.00221 0.00122 1.94752 A3 1.91368 -0.00023 0.00068 -0.00273 -0.00204 1.91164 A4 1.93456 -0.00006 -0.00036 -0.00108 -0.00145 1.93311 A5 1.86384 -0.00001 0.00028 0.00037 0.00065 1.86449 A6 1.80481 -0.00010 0.00074 -0.00103 -0.00028 1.80453 A7 1.92129 -0.00016 -0.00036 -0.00107 -0.00142 1.91987 A8 1.89779 0.00005 0.00014 0.00040 0.00054 1.89834 A9 1.95048 0.00021 0.00018 0.00120 0.00138 1.95187 A10 1.89204 -0.00003 -0.00021 -0.00093 -0.00114 1.89090 A11 1.90155 -0.00002 -0.00004 0.00004 0.00000 1.90155 A12 1.89969 -0.00006 0.00028 0.00031 0.00058 1.90027 A13 1.94281 -0.00001 0.00087 -0.00015 0.00072 1.94353 A14 2.12536 0.00005 -0.00009 0.00029 0.00019 2.12555 A15 2.16949 -0.00006 -0.00006 -0.00018 -0.00025 2.16924 A16 1.98832 0.00000 0.00013 -0.00010 0.00002 1.98834 A17 2.17944 -0.00001 -0.00006 0.00005 -0.00003 2.17941 A18 2.06106 -0.00015 -0.00029 0.00031 0.00003 2.06108 A19 2.04047 0.00016 0.00033 -0.00023 0.00009 2.04056 A20 2.10480 0.00011 -0.00030 0.00066 0.00036 2.10517 A21 2.05413 0.00007 -0.00012 -0.00007 -0.00019 2.05393 A22 2.12421 -0.00018 0.00042 -0.00059 -0.00018 2.12404 A23 1.96603 0.00000 0.00094 0.00011 0.00104 1.96707 A24 2.22845 -0.00018 -0.00067 -0.00113 -0.00182 2.22662 A25 2.08796 0.00018 -0.00008 0.00097 0.00088 2.08884 A26 2.13373 -0.00032 0.00028 -0.00133 -0.00105 2.13268 A27 2.12279 0.00044 -0.00051 0.00174 0.00123 2.12402 A28 2.02656 -0.00012 0.00023 -0.00038 -0.00015 2.02641 A29 2.11879 0.00007 -0.00022 0.00048 0.00025 2.11904 A30 2.03170 -0.00013 0.00033 -0.00082 -0.00050 2.03121 A31 2.13248 0.00006 -0.00008 0.00035 0.00027 2.13275 A32 2.11877 -0.00000 -0.00023 0.00083 0.00060 2.11938 A33 2.09460 -0.00010 0.00051 -0.00119 -0.00069 2.09391 A34 2.06978 0.00010 -0.00027 0.00034 0.00007 2.06985 A35 1.95455 0.00036 -0.00021 0.00126 0.00105 1.95561 A36 1.96639 -0.00006 0.00023 -0.00036 -0.00013 1.96626 A37 1.92226 0.00023 -0.00024 -0.00005 -0.00029 1.92197 A38 1.89152 -0.00037 0.00031 -0.00079 -0.00049 1.89103 A39 1.85609 -0.00032 0.00028 -0.00101 -0.00074 1.85535 A40 1.86771 0.00013 -0.00037 0.00090 0.00052 1.86823 A41 2.12378 0.00005 0.00015 0.00020 0.00035 2.12412 A42 2.08743 0.00003 0.00032 0.00013 0.00045 2.08788 A43 2.07197 -0.00008 -0.00046 -0.00033 -0.00079 2.07118 A44 2.05738 -0.00019 -0.00002 -0.00057 -0.00059 2.05680 A45 2.00062 0.00049 -0.00327 0.00248 -0.00080 1.99982 A46 2.22459 -0.00030 0.00327 -0.00176 0.00150 2.22610 A47 2.11817 -0.00006 0.00013 -0.00031 -0.00019 2.11798 A48 2.13210 0.00008 0.00069 0.00062 0.00129 2.13339 A49 2.03214 -0.00001 -0.00097 0.00009 -0.00090 2.03124 A50 2.07231 0.00004 -0.00006 0.00027 0.00021 2.07252 A51 2.11802 0.00002 -0.00015 0.00017 0.00002 2.11804 A52 2.09283 -0.00006 0.00020 -0.00043 -0.00022 2.09260 A53 2.12429 0.00006 0.00005 0.00008 0.00014 2.12443 A54 2.08029 -0.00004 0.00015 -0.00037 -0.00022 2.08007 A55 2.07857 -0.00002 -0.00021 0.00030 0.00009 2.07866 A56 2.03082 -0.00017 0.00199 -0.00112 0.00086 2.03168 A57 2.10590 0.00035 -0.00211 0.00205 -0.00007 2.10583 A58 2.14188 -0.00014 0.00016 -0.00061 -0.00047 2.14142 A59 2.08786 -0.00026 0.00069 -0.00003 0.00064 2.08850 A60 2.13873 0.00061 -0.00030 0.00311 0.00279 2.14152 A61 1.99578 -0.00028 -0.00090 0.00041 -0.00051 1.99527 A62 1.73301 0.00040 -0.00189 0.00276 0.00087 1.73388 A63 1.86709 0.00031 -0.00022 0.00191 0.00169 1.86878 A64 1.89525 0.00014 0.00040 0.00067 0.00107 1.89632 A65 1.91987 -0.00032 0.00069 -0.00139 -0.00070 1.91917 A66 1.90212 -0.00029 0.00027 -0.00118 -0.00092 1.90121 A67 2.10862 -0.00011 0.00029 -0.00174 -0.00145 2.10717 A68 2.10571 -0.00052 0.00113 -0.00207 -0.00097 2.10474 A69 2.06621 0.00068 -0.00134 0.00250 0.00113 2.06734 A70 2.09293 -0.00017 -0.00037 -0.00128 -0.00168 2.09125 A71 1.92532 0.00003 0.00022 -0.00009 0.00013 1.92545 A72 1.91448 -0.00021 0.00079 -0.00142 -0.00063 1.91384 A73 1.92707 0.00011 -0.00087 0.00127 0.00040 1.92748 A74 1.89221 0.00002 0.00003 -0.00027 -0.00024 1.89197 A75 1.90123 0.00001 -0.00014 0.00025 0.00010 1.90134 A76 1.90300 0.00004 -0.00002 0.00025 0.00024 1.90324 A77 1.94795 0.00014 0.00108 0.00079 0.00187 1.94982 A78 1.92921 0.00019 -0.00221 0.00214 -0.00006 1.92914 A79 1.85371 -0.00009 -0.00024 -0.00009 -0.00033 1.85338 A80 1.96012 -0.00025 0.00056 -0.00117 -0.00061 1.95952 A81 1.88677 -0.00011 0.00068 -0.00262 -0.00194 1.88483 A82 1.88113 0.00011 0.00014 0.00088 0.00101 1.88215 A83 1.92020 -0.00032 0.00026 -0.00238 -0.00211 1.91808 A84 1.92671 0.00011 0.00010 0.00085 0.00095 1.92765 A85 1.94746 0.00028 -0.00021 0.00197 0.00175 1.94922 A86 1.89166 0.00002 0.00003 -0.00058 -0.00054 1.89112 A87 1.87808 -0.00002 -0.00015 -0.00051 -0.00066 1.87743 A88 1.89820 -0.00008 -0.00004 0.00058 0.00053 1.89873 A89 1.90717 0.00030 0.00004 0.00144 0.00148 1.90865 A90 1.95786 -0.00008 -0.00029 -0.00056 -0.00085 1.95701 A91 1.94297 -0.00012 -0.00027 -0.00040 -0.00068 1.94230 A92 1.87727 -0.00014 0.00021 -0.00079 -0.00058 1.87669 A93 1.88515 -0.00009 0.00046 -0.00045 0.00001 1.88516 A94 1.89090 0.00012 -0.00009 0.00073 0.00064 1.89154 D1 3.06704 -0.00016 0.00053 -0.00256 -0.00204 3.06500 D2 0.99673 -0.00006 0.00090 -0.00105 -0.00014 0.99659 D3 -1.10063 -0.00015 0.00036 -0.00244 -0.00209 -1.10272 D4 -1.00931 0.00007 -0.00095 -0.00069 -0.00164 -1.01094 D5 -3.07962 0.00017 -0.00057 0.00082 0.00026 -3.07936 D6 1.10621 0.00008 -0.00112 -0.00057 -0.00169 1.10452 D7 0.97890 -0.00004 -0.00020 -0.00230 -0.00250 0.97640 D8 -1.09141 0.00006 0.00018 -0.00078 -0.00061 -1.09202 D9 3.09441 -0.00003 -0.00037 -0.00218 -0.00255 3.09186 D10 0.45599 0.00014 0.01993 -0.02058 -0.00065 0.45534 D11 -1.75697 -0.00026 0.02171 -0.02414 -0.00242 -1.75939 D12 2.57206 -0.00010 0.02088 -0.02262 -0.00174 2.57031 D13 1.51004 -0.00023 -0.00004 -0.00132 -0.00137 1.50868 D14 -1.67385 -0.00022 0.00421 -0.00281 0.00140 -1.67246 D15 -2.53656 0.00006 -0.00134 0.00199 0.00064 -2.53591 D16 0.56273 0.00008 0.00291 0.00050 0.00341 0.56614 D17 -0.54494 -0.00003 -0.00080 0.00142 0.00062 -0.54432 D18 2.55435 -0.00002 0.00345 -0.00007 0.00338 2.55773 D19 3.11482 -0.00014 -0.00471 0.00401 -0.00070 3.11412 D20 0.04724 -0.00019 -0.00419 0.00186 -0.00233 0.04491 D21 -0.02043 0.00017 0.00053 0.00335 0.00388 -0.01654 D22 -3.08800 0.00012 0.00105 0.00120 0.00225 -3.08574 D23 3.12549 0.00012 0.00405 -0.00289 0.00116 3.12665 D24 -0.03802 0.00019 0.00526 -0.00263 0.00263 -0.03539 D25 -0.02263 -0.00020 -0.00135 -0.00221 -0.00356 -0.02619 D26 3.09704 -0.00013 -0.00014 -0.00195 -0.00209 3.09495 D27 -3.06963 -0.00015 -0.00013 -0.00204 -0.00216 -3.07179 D28 0.08184 -0.00004 0.00074 -0.00224 -0.00150 0.08034 D29 -0.00127 -0.00012 -0.00066 0.00011 -0.00055 -0.00182 D30 -3.13298 -0.00000 0.00020 -0.00009 0.00011 -3.13287 D31 -1.40875 -0.00005 -0.00127 -0.00159 -0.00285 -1.41160 D32 1.72364 -0.00011 -0.00022 -0.00415 -0.00437 1.71927 D33 1.80093 -0.00009 -0.00078 -0.00357 -0.00435 1.79659 D34 -1.34986 -0.00015 0.00027 -0.00613 -0.00587 -1.35572 D35 3.00287 -0.00008 0.00259 -0.00170 0.00089 3.00377 D36 -0.10020 -0.00008 -0.00126 -0.00029 -0.00155 -0.10176 D37 -0.12872 0.00003 0.00346 -0.00191 0.00156 -0.12717 D38 3.05138 0.00003 -0.00038 -0.00050 -0.00089 3.05050 D39 -3.03434 0.00002 -0.00405 0.00290 -0.00115 -3.03548 D40 0.12312 -0.00005 -0.00453 0.00079 -0.00374 0.11938 D41 0.06234 0.00003 0.00049 0.00129 0.00178 0.06412 D42 -3.06339 -0.00004 0.00001 -0.00082 -0.00081 -3.06420 D43 0.00165 0.00012 0.00088 0.00005 0.00094 0.00258 D44 -3.11675 0.00005 -0.00040 -0.00021 -0.00061 -3.11736 D45 3.12820 0.00019 0.00133 0.00207 0.00340 3.13160 D46 0.00981 0.00012 0.00004 0.00181 0.00185 0.01166 D47 0.71670 -0.00007 0.00110 -0.00275 -0.00165 0.71506 D48 -1.42104 0.00019 0.00068 -0.00239 -0.00171 -1.42274 D49 2.77831 -0.00009 0.00116 -0.00325 -0.00209 2.77622 D50 -2.40995 -0.00013 0.00065 -0.00473 -0.00408 -2.41403 D51 1.73549 0.00013 0.00023 -0.00437 -0.00414 1.73136 D52 -0.34835 -0.00015 0.00071 -0.00523 -0.00452 -0.35287 D53 3.10795 0.00002 -0.00031 0.00074 0.00043 3.10839 D54 -0.02941 0.00003 -0.00035 0.00053 0.00019 -0.02922 D55 -0.02457 0.00008 -0.00135 0.00327 0.00194 -0.02263 D56 3.12126 0.00009 -0.00139 0.00306 0.00169 3.12295 D57 -3.13982 0.00000 -0.00018 -0.00058 -0.00076 -3.14058 D58 0.01093 -0.00006 0.00023 -0.00152 -0.00129 0.00964 D59 -0.00717 -0.00006 0.00084 -0.00307 -0.00223 -0.00941 D60 -3.13960 -0.00013 0.00125 -0.00400 -0.00276 3.14082 D61 0.03765 -0.00001 0.00054 0.00013 0.00066 0.03831 D62 -3.13799 0.00009 -0.00036 0.00446 0.00414 -3.13386 D63 -3.10814 -0.00002 0.00058 0.00034 0.00091 -3.10723 D64 -0.00060 0.00008 -0.00032 0.00467 0.00438 0.00378 D65 -0.01990 -0.00010 0.00081 -0.00391 -0.00310 -0.02300 D66 3.07777 0.00018 -0.00452 0.00749 0.00295 3.08071 D67 -3.12250 -0.00023 0.00190 -0.00897 -0.00702 -3.12952 D68 -0.02483 0.00005 -0.00343 0.00243 -0.00098 -0.02581 D69 2.33856 0.00022 0.00879 0.00769 0.01649 2.35505 D70 -0.70300 -0.00021 0.00876 0.00416 0.01292 -0.69008 D71 -0.84095 0.00034 0.00776 0.01255 0.02031 -0.82064 D72 2.40067 -0.00010 0.00774 0.00902 0.01674 2.41741 D73 -0.01012 0.00013 -0.00130 0.00416 0.00286 -0.00726 D74 3.12353 0.00014 -0.00208 0.00528 0.00321 3.12674 D75 -3.11019 -0.00014 0.00375 -0.00664 -0.00290 -3.11308 D76 0.02346 -0.00013 0.00297 -0.00551 -0.00255 0.02091 D77 0.02418 -0.00005 0.00047 -0.00057 -0.00012 0.02406 D78 -3.12657 0.00002 0.00006 0.00036 0.00041 -3.12616 D79 -3.10959 -0.00006 0.00123 -0.00169 -0.00046 -3.11005 D80 0.02285 0.00001 0.00082 -0.00076 0.00006 0.02292 D81 0.29434 -0.00024 0.00292 -0.00548 -0.00255 0.29179 D82 3.04745 -0.00011 0.00111 0.00527 0.00638 3.05383 D83 -2.94954 0.00024 0.00283 -0.00170 0.00112 -2.94842 D84 -0.19643 0.00036 0.00102 0.00905 0.01006 -0.18637 D85 3.13228 -0.00013 -0.00251 -0.00988 -0.01239 3.11989 D86 1.13648 -0.00004 -0.00242 -0.01010 -0.01253 1.12395 D87 -1.16552 -0.00023 -0.00292 -0.00975 -0.01267 -1.17819 D88 -0.37910 -0.00002 -0.00393 0.00023 -0.00370 -0.38280 D89 -2.37490 0.00007 -0.00384 0.00001 -0.00383 -2.37874 D90 1.60628 -0.00012 -0.00434 0.00035 -0.00398 1.60230 D91 1.85608 0.00001 0.00754 0.00098 0.00852 1.86460 D92 -1.49023 -0.00011 0.00401 -0.00386 0.00014 -1.49008 D93 -2.47255 0.00044 0.00665 0.00392 0.01057 -2.46197 D94 0.46433 0.00032 0.00312 -0.00092 0.00219 0.46653 D95 -0.12396 -0.00023 0.00785 -0.00061 0.00725 -0.11671 D96 2.81292 -0.00035 0.00432 -0.00545 -0.00113 2.81179 D97 2.05241 -0.00008 -0.00197 0.00319 0.00122 2.05363 D98 -0.03077 0.00001 -0.00263 0.00447 0.00184 -0.02893 D99 -2.12838 0.00002 -0.00257 0.00427 0.00170 -2.12668 D100 -0.88135 -0.00005 0.00173 0.00766 0.00939 -0.87196 D101 -2.96453 0.00004 0.00107 0.00894 0.01001 -2.95452 D102 1.22104 0.00005 0.00113 0.00874 0.00986 1.23091 D103 -1.66840 0.00014 0.01105 0.00890 0.01995 -1.64845 D104 2.41992 0.00021 0.01118 0.00822 0.01940 2.43931 D105 0.38403 0.00003 0.01230 0.00613 0.01842 0.40245 D106 1.27003 -0.00003 0.00771 0.00401 0.01172 1.28175 D107 -0.92484 0.00004 0.00784 0.00332 0.01117 -0.91368 D108 -2.96073 -0.00014 0.00896 0.00123 0.01019 -2.95054 D109 3.09438 -0.00015 0.00147 -0.01378 -0.01231 3.08207 D110 1.00742 -0.00004 0.00120 -0.01209 -0.01089 0.99652 D111 -1.10556 -0.00020 0.00133 -0.01473 -0.01340 -1.11896 D112 -1.01109 0.00003 -0.00018 -0.01123 -0.01141 -1.02250 D113 -3.09806 0.00013 -0.00046 -0.00954 -0.01000 -3.10805 D114 1.07216 -0.00003 -0.00033 -0.01217 -0.01250 1.05965 D115 1.06196 -0.00005 0.00075 -0.01253 -0.01178 1.05018 D116 -1.02501 0.00005 0.00048 -0.01084 -0.01036 -1.03537 D117 -3.13798 -0.00011 0.00061 -0.01348 -0.01287 3.13234 D118 -3.00820 0.00000 0.00107 -0.00591 -0.00483 -3.01303 D119 1.19477 0.00003 0.00097 -0.00553 -0.00455 1.19021 D120 -0.92746 0.00001 0.00150 -0.00579 -0.00429 -0.93175 D121 1.08698 -0.00015 0.00093 -0.00771 -0.00678 1.08020 D122 -0.99324 -0.00012 0.00083 -0.00733 -0.00651 -0.99975 D123 -3.11546 -0.00013 0.00135 -0.00759 -0.00624 -3.12171 D124 -0.98938 0.00006 -0.00033 -0.00436 -0.00469 -0.99407 D125 -3.06960 0.00009 -0.00043 -0.00398 -0.00441 -3.07401 D126 1.09136 0.00008 0.00010 -0.00424 -0.00415 1.08722 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.101592 0.001800 NO RMS Displacement 0.017153 0.001200 NO Predicted change in Energy=-3.837765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.367250 0.735844 1.515250 2 6 0 -6.140118 1.909046 0.936985 3 8 0 -6.158019 -0.215981 2.115564 4 8 0 -1.582866 -1.445277 -1.855309 5 6 0 -2.451898 -0.995249 -1.176254 6 7 0 -2.252111 0.129306 -0.378689 7 6 0 -3.224215 0.724050 0.410544 8 8 0 -2.989162 1.729590 1.010758 9 7 0 -4.459515 0.105470 0.484020 10 6 0 -4.723501 -0.999256 -0.313687 11 6 0 -3.801662 -1.537694 -1.104885 12 1 0 -4.685352 1.089600 2.263249 13 1 0 -5.453807 2.650243 0.552127 14 1 0 -6.726337 2.364702 1.727976 15 6 0 -0.980389 0.775278 -0.434033 16 6 0 -6.099876 -1.655569 -0.343615 17 1 0 -4.010736 -2.374135 -1.734790 18 1 0 -6.806141 1.599568 0.141093 19 1 0 -7.031903 -0.216956 1.752441 20 9 0 -7.078995 -0.759918 -0.340559 21 9 0 -6.289440 -2.477900 0.660331 22 9 0 -6.243516 -2.356446 -1.448902 23 6 0 0.097585 0.297588 0.272531 24 6 0 1.350976 0.900516 0.192248 25 6 0 1.474231 2.038803 -0.594308 26 6 0 0.397173 2.546605 -1.300063 27 6 0 -0.810659 1.897608 -1.219335 28 1 0 -0.019954 -0.563035 0.901222 29 6 0 2.420393 0.238615 1.025723 30 17 0 2.965868 2.935538 -0.705608 31 1 0 0.488796 3.432427 -1.896189 32 9 0 -1.836691 2.365173 -1.902653 33 7 0 3.639066 0.042953 0.415272 34 8 0 2.172536 -0.175666 2.111481 35 1 0 3.859373 0.543412 -0.416588 36 16 0 4.979270 -0.566964 1.233486 37 7 0 6.043461 -0.592838 0.012551 38 8 0 4.659943 -1.892831 1.625979 39 8 0 5.401689 0.393055 2.193276 40 6 0 7.129471 0.384208 -0.048806 41 6 0 6.064517 -1.774966 -0.880549 42 1 0 8.088269 -0.115539 0.005346 43 1 0 7.052876 1.063183 0.782474 44 1 0 7.078819 0.948413 -0.971808 45 6 0 7.106480 -2.800628 -0.436430 46 6 0 6.257866 -1.345145 -2.333990 47 1 0 5.090085 -2.232207 -0.797727 48 1 0 7.055684 -3.678227 -1.073038 49 1 0 6.922184 -3.109052 0.584438 50 1 0 8.114214 -2.403959 -0.505205 51 1 0 6.140609 -2.206591 -2.982225 52 1 0 7.246524 -0.935420 -2.510837 53 1 0 5.522462 -0.602606 -2.626371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2361394 0.0422371 0.0402784 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4203.9151933094 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002616 0.000088 0.000121 Ang= -0.30 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35036479 A.U. after 12 cycles NFock= 12 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 -0.000735811 0.000228525 0.000537389 2 6 0.000071354 -0.000145324 -0.000051077 3 8 0.000126248 -0.000094687 -0.000318948 4 8 0.000099792 -0.000052989 0.000016135 5 6 -0.000082535 0.000097670 -0.000202137 6 7 0.000160564 -0.000064778 -0.000014377 7 6 -0.000247235 -0.000027069 0.000190950 8 8 0.000023138 -0.000037749 -0.000092783 9 7 0.000528124 0.000185707 -0.000215668 10 6 -0.000006972 -0.000124111 -0.000104578 11 6 0.000032267 -0.000106709 0.000045973 12 1 0.000045872 -0.000178820 -0.000055647 13 1 -0.000004449 0.000075850 -0.000008467 14 1 -0.000063447 -0.000009415 0.000011326 15 6 -0.000042759 0.000013410 0.000049785 16 6 -0.000155224 0.000207742 0.000059996 17 1 0.000010299 0.000061657 0.000053401 18 1 0.000094793 0.000023734 -0.000035311 19 1 0.000224750 0.000089364 -0.000064531 20 9 -0.000169976 -0.000099374 0.000010021 21 9 0.000147748 0.000003897 0.000005030 22 9 -0.000018890 -0.000050466 0.000135516 23 6 0.000112251 0.000004677 0.000134674 24 6 0.000105037 -0.000248451 -0.000176765 25 6 0.000006143 0.000134384 0.000104225 26 6 -0.000021228 0.000074707 -0.000008457 27 6 -0.000017730 -0.000019215 -0.000004838 28 1 -0.000062772 0.000034591 0.000005978 29 6 -0.000689996 -0.000408887 -0.000014785 30 17 0.000130949 -0.000031809 0.000126794 31 1 -0.000013842 0.000000246 0.000015144 32 9 -0.000002794 0.000036297 0.000044143 33 7 0.000192149 0.000354316 -0.000436893 34 8 0.000200073 0.000297542 0.000021834 35 1 -0.000032658 0.000020880 -0.000088239 36 16 -0.000036064 -0.000128487 0.000195597 37 7 0.000134450 -0.000169694 0.000507737 38 8 -0.000089936 -0.000119649 -0.000009231 39 8 0.000138757 0.000124071 -0.000016772 40 6 0.000029365 0.000041165 -0.000134140 41 6 0.000075995 0.000152204 -0.000273061 42 1 -0.000067490 -0.000026807 -0.000056829 43 1 0.000006209 -0.000014040 0.000008458 44 1 0.000021890 0.000005874 -0.000043330 45 6 0.000089236 0.000037515 -0.000057643 46 6 0.000038720 0.000007696 0.000026180 47 1 -0.000106016 -0.000109957 0.000054008 48 1 -0.000013897 -0.000065335 0.000064672 49 1 -0.000051867 0.000034836 0.000065684 50 1 0.000015240 0.000091237 -0.000004578 51 1 0.000004610 0.000009783 -0.000008650 52 1 -0.000080179 -0.000102788 0.000005744 53 1 -0.000052255 -0.000012964 0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735811 RMS 0.000157053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463717 RMS 0.000104113 Search for a local minimum. Step number 28 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -3.39D-05 DEPred=-3.84D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 2.1967D+00 2.3000D-01 Trust test= 8.83D-01 RLast= 7.67D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 ITU= 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00222 0.00230 0.00235 0.00251 0.00295 Eigenvalues --- 0.00376 0.00484 0.00573 0.00622 0.00756 Eigenvalues --- 0.00821 0.00882 0.00997 0.01119 0.01182 Eigenvalues --- 0.01309 0.01374 0.01465 0.01576 0.01611 Eigenvalues --- 0.01712 0.01789 0.01951 0.02016 0.02102 Eigenvalues --- 0.02268 0.02294 0.02499 0.02601 0.02806 Eigenvalues --- 0.03637 0.04254 0.04712 0.05153 0.05274 Eigenvalues --- 0.05339 0.05421 0.05561 0.05588 0.05602 Eigenvalues --- 0.05680 0.05842 0.05964 0.06137 0.06425 Eigenvalues --- 0.07205 0.07327 0.08605 0.11071 0.11279 Eigenvalues --- 0.12035 0.12425 0.15269 0.15640 0.15817 Eigenvalues --- 0.15884 0.15927 0.15977 0.15979 0.15998 Eigenvalues --- 0.16000 0.16003 0.16009 0.16016 0.16049 Eigenvalues --- 0.16107 0.16155 0.16191 0.16373 0.17596 Eigenvalues --- 0.17944 0.18241 0.18861 0.19756 0.22336 Eigenvalues --- 0.22540 0.22910 0.22973 0.23408 0.23539 Eigenvalues --- 0.24111 0.24332 0.24635 0.24794 0.24924 Eigenvalues --- 0.24960 0.24994 0.25001 0.25031 0.25219 Eigenvalues --- 0.25689 0.25758 0.26222 0.26806 0.27533 Eigenvalues --- 0.27811 0.28032 0.28290 0.28490 0.29145 Eigenvalues --- 0.29697 0.31261 0.31759 0.32860 0.32993 Eigenvalues --- 0.33331 0.33469 0.33646 0.33711 0.33744 Eigenvalues --- 0.33762 0.33795 0.33822 0.33852 0.33868 Eigenvalues --- 0.33939 0.33979 0.34015 0.34060 0.34161 Eigenvalues --- 0.34335 0.34614 0.34768 0.35947 0.36985 Eigenvalues --- 0.37283 0.38167 0.38568 0.38997 0.39395 Eigenvalues --- 0.39897 0.41253 0.41823 0.42684 0.43471 Eigenvalues --- 0.45940 0.47396 0.49102 0.49917 0.50044 Eigenvalues --- 0.52740 0.54778 0.55019 0.57071 0.57501 Eigenvalues --- 0.58964 0.62077 0.71269 0.73237 0.88748 Eigenvalues --- 0.89384 0.92701 0.99605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 RFO step: Lambda=-3.34115912D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97488 0.30759 -0.34829 -0.11387 0.16352 RFO-DIIS coefs: 0.01617 Iteration 1 RMS(Cart)= 0.02340555 RMS(Int)= 0.00008705 Iteration 2 RMS(Cart)= 0.00019764 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87096 0.00001 0.00013 -0.00010 0.00002 2.87099 R2 2.59909 0.00001 0.00088 -0.00023 0.00064 2.59973 R3 2.85642 -0.00018 -0.00178 -0.00010 -0.00188 2.85454 R4 2.02618 -0.00002 0.00011 -0.00007 0.00004 2.02622 R5 2.04275 0.00006 0.00008 0.00009 0.00017 2.04292 R6 2.05011 -0.00005 0.00013 -0.00016 -0.00003 2.05008 R7 2.04650 -0.00008 -0.00021 0.00001 -0.00020 2.04631 R8 1.78830 -0.00010 -0.00030 0.00008 -0.00022 1.78808 R9 2.25096 -0.00010 -0.00002 -0.00008 -0.00010 2.25087 R10 2.63252 -0.00015 0.00013 -0.00030 -0.00018 2.63235 R11 2.75226 -0.00001 0.00004 0.00011 0.00016 2.75242 R12 2.61957 -0.00013 -0.00028 -0.00016 -0.00044 2.61913 R13 2.69749 -0.00002 0.00009 -0.00032 -0.00023 2.69726 R14 2.25711 0.00004 0.00005 -0.00001 0.00004 2.25715 R15 2.61439 -0.00008 -0.00048 0.00016 -0.00033 2.61407 R16 2.62287 0.00030 0.00014 0.00013 0.00028 2.62315 R17 2.51106 -0.00000 -0.00009 0.00013 0.00003 2.51109 R18 2.88210 0.00004 -0.00007 0.00034 0.00026 2.88236 R19 2.01779 -0.00000 0.00007 -0.00010 -0.00003 2.01776 R20 2.59756 -0.00002 0.00011 -0.00009 0.00002 2.59758 R21 2.60832 -0.00000 0.00034 -0.00062 -0.00028 2.60805 R22 2.50763 -0.00008 -0.00042 -0.00009 -0.00051 2.50712 R23 2.47840 -0.00005 -0.00032 0.00008 -0.00024 2.47816 R24 2.48807 0.00010 0.00085 -0.00037 0.00048 2.48855 R25 2.63273 -0.00003 -0.00045 0.00022 -0.00023 2.63250 R26 2.02628 0.00001 -0.00003 0.00009 0.00006 2.02634 R27 2.62499 0.00034 0.00015 0.00001 0.00017 2.62516 R28 2.85120 0.00027 0.00037 0.00012 0.00049 2.85169 R29 2.61576 -0.00002 -0.00000 0.00006 0.00006 2.61582 R30 3.29566 -0.00001 -0.00046 0.00008 -0.00038 3.29529 R31 2.59559 -0.00002 -0.00006 0.00002 -0.00004 2.59555 R32 2.02513 0.00000 0.00003 -0.00001 0.00001 2.02515 R33 2.49149 0.00002 0.00028 -0.00011 0.00017 2.49165 R34 2.60213 0.00001 0.00056 -0.00050 0.00005 2.60218 R35 2.24546 -0.00018 -0.00040 -0.00000 -0.00040 2.24506 R36 1.88119 -0.00006 0.00005 -0.00006 -0.00002 1.88117 R37 3.18329 -0.00040 -0.00112 -0.00044 -0.00156 3.18172 R38 3.06104 -0.00005 0.00032 -0.00008 0.00024 3.06128 R39 2.68178 0.00014 0.00013 -0.00008 0.00005 2.68183 R40 2.68665 0.00015 0.00022 -0.00014 0.00009 2.68674 R41 2.76301 0.00002 0.00037 -0.00012 0.00025 2.76326 R42 2.80005 0.00003 -0.00016 0.00011 -0.00005 2.80000 R43 2.04577 0.00005 0.00015 -0.00012 0.00004 2.04581 R44 2.03346 0.00000 0.00007 -0.00009 -0.00002 2.03343 R45 2.04652 -0.00003 0.00001 -0.00006 -0.00005 2.04646 R46 2.88758 -0.00004 0.00019 -0.00033 -0.00013 2.88745 R47 2.88740 -0.00002 -0.00010 0.00017 0.00007 2.88747 R48 2.04007 0.00013 -0.00005 0.00014 0.00009 2.04016 R49 2.05105 0.00004 0.00010 -0.00003 0.00007 2.05112 R50 2.04515 -0.00008 -0.00011 0.00002 -0.00009 2.04506 R51 2.05068 0.00009 0.00011 -0.00000 0.00011 2.05079 R52 2.04933 -0.00001 -0.00006 0.00006 0.00000 2.04933 R53 2.04980 -0.00011 -0.00014 -0.00009 -0.00023 2.04957 R54 2.05074 -0.00003 0.00000 -0.00008 -0.00008 2.05066 A1 1.99113 -0.00015 0.00079 -0.00056 0.00024 1.99136 A2 1.94752 0.00003 0.00096 0.00042 0.00138 1.94890 A3 1.91164 0.00001 -0.00127 -0.00031 -0.00157 1.91007 A4 1.93311 0.00036 -0.00236 0.00257 0.00021 1.93332 A5 1.86449 -0.00017 0.00099 -0.00188 -0.00089 1.86359 A6 1.80453 -0.00008 0.00089 -0.00039 0.00050 1.80503 A7 1.91987 -0.00007 -0.00156 0.00072 -0.00084 1.91903 A8 1.89834 -0.00004 0.00043 -0.00045 -0.00002 1.89832 A9 1.95187 0.00012 0.00139 -0.00049 0.00090 1.95276 A10 1.89090 0.00005 -0.00100 0.00075 -0.00024 1.89066 A11 1.90155 -0.00001 0.00006 -0.00001 0.00006 1.90161 A12 1.90027 -0.00004 0.00063 -0.00050 0.00012 1.90039 A13 1.94353 -0.00019 0.00045 -0.00103 -0.00058 1.94295 A14 2.12555 -0.00003 0.00004 -0.00013 -0.00009 2.12546 A15 2.16924 0.00002 -0.00022 0.00022 -0.00000 2.16924 A16 1.98834 0.00001 0.00014 -0.00008 0.00007 1.98841 A17 2.17941 -0.00001 -0.00018 0.00012 -0.00005 2.17936 A18 2.06108 -0.00015 -0.00008 -0.00013 -0.00021 2.06087 A19 2.04056 0.00016 0.00036 -0.00001 0.00034 2.04090 A20 2.10517 -0.00002 0.00024 -0.00019 0.00005 2.10522 A21 2.05393 0.00014 -0.00018 0.00015 -0.00003 2.05391 A22 2.12404 -0.00011 -0.00008 0.00004 -0.00004 2.12400 A23 1.96707 -0.00025 0.00157 -0.00070 0.00088 1.96795 A24 2.22662 0.00035 -0.00221 0.00091 -0.00129 2.22533 A25 2.08884 -0.00010 0.00060 -0.00027 0.00034 2.08918 A26 2.13268 -0.00011 -0.00067 0.00003 -0.00063 2.13205 A27 2.12402 0.00046 0.00105 -0.00045 0.00059 2.12462 A28 2.02641 -0.00035 -0.00037 0.00041 0.00004 2.02645 A29 2.11904 0.00007 0.00006 0.00002 0.00010 2.11914 A30 2.03121 -0.00009 -0.00013 -0.00037 -0.00051 2.03069 A31 2.13275 0.00002 0.00008 0.00034 0.00041 2.13316 A32 2.11938 -0.00009 0.00026 -0.00006 0.00021 2.11958 A33 2.09391 0.00007 -0.00025 -0.00005 -0.00029 2.09362 A34 2.06985 0.00001 -0.00002 0.00009 0.00008 2.06993 A35 1.95561 0.00026 0.00117 -0.00055 0.00062 1.95623 A36 1.96626 -0.00009 -0.00014 -0.00004 -0.00018 1.96608 A37 1.92197 0.00007 -0.00143 0.00181 0.00038 1.92235 A38 1.89103 -0.00014 0.00036 -0.00100 -0.00064 1.89039 A39 1.85535 -0.00019 0.00012 -0.00068 -0.00056 1.85479 A40 1.86823 0.00007 -0.00011 0.00045 0.00033 1.86857 A41 2.12412 0.00011 -0.00061 0.00045 -0.00015 2.12397 A42 2.08788 -0.00002 0.00031 -0.00017 0.00014 2.08802 A43 2.07118 -0.00008 0.00029 -0.00028 0.00001 2.07119 A44 2.05680 -0.00014 0.00083 -0.00059 0.00023 2.05703 A45 1.99982 0.00000 0.00187 -0.00033 0.00154 2.00136 A46 2.22610 0.00014 -0.00265 0.00092 -0.00173 2.22436 A47 2.11798 -0.00001 -0.00027 0.00006 -0.00021 2.11777 A48 2.13339 0.00029 -0.00075 0.00057 -0.00018 2.13321 A49 2.03124 -0.00028 0.00100 -0.00062 0.00038 2.03162 A50 2.07252 0.00005 -0.00035 0.00032 -0.00003 2.07249 A51 2.11804 -0.00002 0.00026 -0.00018 0.00008 2.11812 A52 2.09260 -0.00003 0.00009 -0.00014 -0.00005 2.09255 A53 2.12443 -0.00002 0.00040 -0.00029 0.00011 2.12454 A54 2.08007 0.00006 -0.00014 0.00002 -0.00012 2.07995 A55 2.07866 -0.00004 -0.00027 0.00028 0.00001 2.07867 A56 2.03168 0.00013 -0.00266 0.00093 -0.00173 2.02995 A57 2.10583 0.00006 0.00168 -0.00020 0.00148 2.10731 A58 2.14142 -0.00017 0.00126 -0.00067 0.00059 2.14201 A59 2.08850 0.00002 -0.00023 0.00078 0.00057 2.08907 A60 2.14152 0.00013 0.00306 -0.00073 0.00235 2.14387 A61 1.99527 -0.00012 -0.00016 0.00031 0.00016 1.99543 A62 1.73388 -0.00023 -0.00080 -0.00041 -0.00121 1.73267 A63 1.86878 0.00002 0.00038 -0.00027 0.00012 1.86890 A64 1.89632 0.00004 -0.00032 0.00048 0.00017 1.89649 A65 1.91917 0.00007 0.00020 0.00017 0.00037 1.91954 A66 1.90121 0.00001 0.00069 -0.00054 0.00015 1.90136 A67 2.10717 0.00004 -0.00029 0.00042 0.00013 2.10729 A68 2.10474 -0.00013 0.00002 -0.00092 -0.00096 2.10379 A69 2.06734 0.00004 0.00039 -0.00066 -0.00033 2.06701 A70 2.09125 0.00007 -0.00140 0.00039 -0.00106 2.09019 A71 1.92545 -0.00011 -0.00038 0.00003 -0.00035 1.92509 A72 1.91384 -0.00002 0.00048 -0.00052 -0.00004 1.91381 A73 1.92748 0.00007 0.00023 -0.00007 0.00017 1.92764 A74 1.89197 0.00003 -0.00038 0.00034 -0.00004 1.89193 A75 1.90134 0.00004 -0.00016 0.00039 0.00024 1.90157 A76 1.90324 -0.00002 0.00019 -0.00017 0.00003 1.90327 A77 1.94982 0.00000 0.00135 -0.00025 0.00110 1.95092 A78 1.92914 0.00013 -0.00125 0.00123 -0.00002 1.92912 A79 1.85338 -0.00001 0.00002 0.00016 0.00018 1.85356 A80 1.95952 -0.00013 -0.00044 -0.00000 -0.00044 1.95908 A81 1.88483 0.00006 -0.00019 -0.00037 -0.00057 1.88427 A82 1.88215 -0.00006 0.00054 -0.00083 -0.00029 1.88185 A83 1.91808 -0.00012 -0.00124 -0.00001 -0.00125 1.91683 A84 1.92765 0.00006 0.00084 -0.00034 0.00050 1.92816 A85 1.94922 0.00000 0.00087 -0.00006 0.00081 1.95003 A86 1.89112 0.00001 -0.00036 -0.00004 -0.00039 1.89072 A87 1.87743 0.00005 -0.00041 0.00035 -0.00005 1.87737 A88 1.89873 -0.00000 0.00024 0.00011 0.00035 1.89908 A89 1.90865 -0.00002 0.00034 -0.00009 0.00026 1.90891 A90 1.95701 0.00001 -0.00072 0.00060 -0.00012 1.95688 A91 1.94230 0.00003 -0.00004 -0.00009 -0.00013 1.94217 A92 1.87669 -0.00002 -0.00025 -0.00009 -0.00034 1.87635 A93 1.88516 -0.00001 0.00010 -0.00016 -0.00006 1.88510 A94 1.89154 0.00002 0.00060 -0.00020 0.00040 1.89194 D1 3.06500 -0.00024 -0.00062 -0.00221 -0.00283 3.06217 D2 0.99659 -0.00023 0.00124 -0.00328 -0.00203 0.99455 D3 -1.10272 -0.00023 -0.00068 -0.00205 -0.00274 -1.10546 D4 -1.01094 0.00014 -0.00238 0.00120 -0.00118 -1.01212 D5 -3.07936 0.00015 -0.00052 0.00014 -0.00038 -3.07974 D6 1.10452 0.00016 -0.00244 0.00136 -0.00108 1.10343 D7 0.97640 0.00006 -0.00151 0.00079 -0.00072 0.97568 D8 -1.09202 0.00007 0.00035 -0.00028 0.00008 -1.09194 D9 3.09186 0.00008 -0.00157 0.00095 -0.00063 3.09123 D10 0.45534 0.00002 0.00187 -0.00546 -0.00359 0.45175 D11 -1.75939 -0.00019 0.00189 -0.00774 -0.00585 -1.76524 D12 2.57031 -0.00017 0.00146 -0.00752 -0.00606 2.56426 D13 1.50868 -0.00001 0.00013 -0.00009 0.00004 1.50872 D14 -1.67246 -0.00004 -0.00008 -0.00190 -0.00198 -1.67444 D15 -2.53591 0.00010 0.00006 0.00156 0.00163 -2.53428 D16 0.56614 0.00006 -0.00014 -0.00025 -0.00040 0.56574 D17 -0.54432 0.00002 0.00064 0.00029 0.00095 -0.54337 D18 2.55773 -0.00002 0.00044 -0.00152 -0.00108 2.55665 D19 3.11412 -0.00002 0.00138 0.00036 0.00174 3.11586 D20 0.04491 -0.00004 -0.00033 0.00080 0.00048 0.04539 D21 -0.01654 0.00007 0.00387 -0.00013 0.00374 -0.01280 D22 -3.08574 0.00004 0.00216 0.00031 0.00248 -3.08327 D23 3.12665 0.00001 -0.00064 -0.00079 -0.00144 3.12522 D24 -0.03539 0.00001 -0.00021 -0.00150 -0.00171 -0.03710 D25 -0.02619 -0.00007 -0.00320 -0.00029 -0.00349 -0.02968 D26 3.09495 -0.00008 -0.00277 -0.00100 -0.00377 3.09118 D27 -3.07179 -0.00008 -0.00342 0.00122 -0.00218 -3.07398 D28 0.08034 0.00001 -0.00135 0.00043 -0.00091 0.07943 D29 -0.00182 -0.00006 -0.00174 0.00078 -0.00095 -0.00277 D30 -3.13287 0.00002 0.00033 -0.00000 0.00032 -3.13255 D31 -1.41160 -0.00007 -0.00309 -0.00448 -0.00757 -1.41918 D32 1.71927 -0.00009 -0.00297 -0.00548 -0.00846 1.71081 D33 1.79659 -0.00009 -0.00464 -0.00408 -0.00872 1.78786 D34 -1.35572 -0.00010 -0.00452 -0.00509 -0.00961 -1.36533 D35 3.00377 -0.00009 -0.00246 -0.00193 -0.00436 2.99940 D36 -0.10176 -0.00007 -0.00216 -0.00031 -0.00247 -0.10423 D37 -0.12717 0.00000 -0.00037 -0.00272 -0.00307 -0.13024 D38 3.05050 0.00002 -0.00007 -0.00110 -0.00118 3.04932 D39 -3.03548 0.00009 0.00297 0.00183 0.00481 -3.03067 D40 0.11938 0.00009 0.00188 0.00279 0.00468 0.12406 D41 0.06412 0.00005 0.00277 -0.00010 0.00267 0.06679 D42 -3.06420 0.00005 0.00168 0.00086 0.00253 -3.06167 D43 0.00258 0.00002 0.00008 0.00040 0.00048 0.00306 D44 -3.11736 0.00002 -0.00037 0.00115 0.00078 -3.11658 D45 3.13160 0.00002 0.00113 -0.00052 0.00061 3.13221 D46 0.01166 0.00002 0.00068 0.00024 0.00092 0.01258 D47 0.71506 0.00002 -0.00392 -0.00027 -0.00418 0.71088 D48 -1.42274 0.00008 -0.00517 0.00150 -0.00367 -1.42642 D49 2.77622 -0.00000 -0.00396 -0.00028 -0.00424 2.77198 D50 -2.41403 0.00002 -0.00494 0.00064 -0.00430 -2.41833 D51 1.73136 0.00008 -0.00620 0.00240 -0.00380 1.72756 D52 -0.35287 0.00000 -0.00498 0.00062 -0.00436 -0.35723 D53 3.10839 0.00001 -0.00002 -0.00010 -0.00013 3.10826 D54 -0.02922 0.00002 0.00035 0.00009 0.00043 -0.02879 D55 -0.02263 0.00003 -0.00014 0.00089 0.00075 -0.02188 D56 3.12295 0.00004 0.00023 0.00108 0.00131 3.12426 D57 -3.14058 0.00002 -0.00022 0.00111 0.00089 -3.13970 D58 0.00964 -0.00001 0.00033 -0.00001 0.00032 0.00996 D59 -0.00941 -0.00000 -0.00011 0.00014 0.00003 -0.00938 D60 3.14082 -0.00003 0.00044 -0.00098 -0.00054 3.14028 D61 0.03831 -0.00003 0.00044 -0.00114 -0.00070 0.03761 D62 -3.13386 -0.00000 0.00171 -0.00120 0.00050 -3.13336 D63 -3.10723 -0.00004 0.00007 -0.00133 -0.00125 -3.10849 D64 0.00378 -0.00001 0.00134 -0.00139 -0.00005 0.00374 D65 -0.02300 0.00001 -0.00049 0.00038 -0.00011 -0.02311 D66 3.08071 -0.00003 -0.00136 0.00083 -0.00053 3.08018 D67 -3.12952 -0.00002 -0.00205 0.00049 -0.00156 -3.13108 D68 -0.02581 -0.00006 -0.00292 0.00093 -0.00198 -0.02779 D69 2.35505 0.00003 -0.01188 0.00067 -0.01122 2.34384 D70 -0.69008 -0.00016 -0.01528 0.00010 -0.01517 -0.70525 D71 -0.82064 0.00006 -0.01038 0.00056 -0.00983 -0.83046 D72 2.41741 -0.00014 -0.01378 -0.00000 -0.01378 2.40363 D73 -0.00726 0.00002 0.00025 0.00060 0.00085 -0.00641 D74 3.12674 0.00001 -0.00029 0.00064 0.00035 3.12708 D75 -3.11308 0.00005 0.00110 0.00016 0.00126 -3.11183 D76 0.02091 0.00003 0.00056 0.00019 0.00075 0.02167 D77 0.02406 -0.00002 0.00006 -0.00087 -0.00081 0.02325 D78 -3.12616 0.00001 -0.00049 0.00025 -0.00025 -3.12641 D79 -3.11005 -0.00001 0.00059 -0.00090 -0.00032 -3.11037 D80 0.02292 0.00002 0.00004 0.00021 0.00025 0.02317 D81 0.29179 -0.00011 -0.00539 0.00036 -0.00506 0.28673 D82 3.05383 -0.00004 0.00326 0.00156 0.00483 3.05866 D83 -2.94842 0.00010 -0.00192 0.00097 -0.00096 -2.94938 D84 -0.18637 0.00017 0.00673 0.00217 0.00892 -0.17745 D85 3.11989 -0.00007 -0.00687 -0.00139 -0.00825 3.11163 D86 1.12395 -0.00005 -0.00689 -0.00132 -0.00820 1.11575 D87 -1.17819 -0.00015 -0.00657 -0.00201 -0.00857 -1.18676 D88 -0.38280 0.00002 0.00135 -0.00014 0.00120 -0.38160 D89 -2.37874 0.00004 0.00133 -0.00007 0.00125 -2.37748 D90 1.60230 -0.00006 0.00165 -0.00075 0.00089 1.60319 D91 1.86460 0.00003 -0.00091 0.00827 0.00737 1.87197 D92 -1.49008 -0.00006 -0.00682 0.00198 -0.00485 -1.49493 D93 -2.46197 -0.00003 -0.00079 0.00784 0.00706 -2.45491 D94 0.46653 -0.00011 -0.00669 0.00155 -0.00515 0.46138 D95 -0.11671 0.00009 -0.00043 0.00810 0.00767 -0.10903 D96 2.81179 -0.00000 -0.00634 0.00180 -0.00454 2.80725 D97 2.05363 -0.00007 0.00036 -0.00583 -0.00547 2.04816 D98 -0.02893 -0.00004 0.00075 -0.00595 -0.00519 -0.03411 D99 -2.12668 -0.00005 0.00006 -0.00537 -0.00530 -2.13198 D100 -0.87196 0.00002 0.00615 0.00067 0.00682 -0.86515 D101 -2.95452 0.00005 0.00655 0.00056 0.00710 -2.94742 D102 1.23091 0.00004 0.00586 0.00114 0.00699 1.23790 D103 -1.64845 -0.00008 -0.00441 0.00183 -0.00258 -1.65103 D104 2.43931 -0.00001 -0.00390 0.00108 -0.00282 2.43649 D105 0.40245 -0.00001 -0.00391 0.00134 -0.00257 0.39989 D106 1.28175 -0.00019 -0.01012 -0.00457 -0.01469 1.26706 D107 -0.91368 -0.00012 -0.00961 -0.00532 -0.01492 -0.92860 D108 -2.95054 -0.00012 -0.00961 -0.00506 -0.01467 -2.96521 D109 3.08207 -0.00002 -0.00569 0.00128 -0.00441 3.07766 D110 0.99652 0.00001 -0.00500 0.00154 -0.00345 0.99307 D111 -1.11896 -0.00004 -0.00647 0.00168 -0.00479 -1.12375 D112 -1.02250 0.00005 -0.00664 0.00272 -0.00392 -1.02642 D113 -3.10805 0.00008 -0.00594 0.00298 -0.00296 -3.11101 D114 1.05965 0.00004 -0.00741 0.00311 -0.00430 1.05536 D115 1.05018 -0.00005 -0.00636 0.00145 -0.00491 1.04527 D116 -1.03537 -0.00002 -0.00566 0.00171 -0.00395 -1.03932 D117 3.13234 -0.00006 -0.00713 0.00185 -0.00529 3.12705 D118 -3.01303 -0.00001 -0.00283 0.00214 -0.00069 -3.01372 D119 1.19021 0.00003 -0.00229 0.00194 -0.00035 1.18986 D120 -0.93175 -0.00002 -0.00252 0.00183 -0.00069 -0.93243 D121 1.08020 -0.00002 -0.00332 0.00152 -0.00180 1.07839 D122 -0.99975 0.00002 -0.00278 0.00132 -0.00146 -1.00121 D123 -3.12171 -0.00003 -0.00301 0.00121 -0.00179 -3.12350 D124 -0.99407 0.00002 -0.00317 0.00252 -0.00065 -0.99472 D125 -3.07401 0.00005 -0.00263 0.00231 -0.00031 -3.07432 D126 1.08722 0.00000 -0.00285 0.00221 -0.00064 1.08657 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.106629 0.001800 NO RMS Displacement 0.023458 0.001200 NO Predicted change in Energy=-1.537115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.359436 0.732081 1.519936 2 6 0 -6.137745 1.904307 0.946983 3 8 0 -6.145047 -0.222605 2.123251 4 8 0 -1.577038 -1.448367 -1.850170 5 6 0 -2.446451 -0.996989 -1.172589 6 7 0 -2.247974 0.131002 -0.379726 7 6 0 -3.219954 0.726177 0.408927 8 8 0 -2.985696 1.733382 1.006697 9 7 0 -4.453734 0.105406 0.486126 10 6 0 -4.718126 -1.000706 -0.309776 11 6 0 -3.796159 -1.539698 -1.100476 12 1 0 -4.676593 1.087735 2.266199 13 1 0 -5.454174 2.648299 0.562392 14 1 0 -6.722566 2.356425 1.741012 15 6 0 -0.977455 0.778723 -0.438937 16 6 0 -6.094218 -1.657999 -0.338278 17 1 0 -4.004678 -2.376670 -1.729833 18 1 0 -6.805304 1.595718 0.152175 19 1 0 -7.021423 -0.222693 1.766490 20 9 0 -7.074327 -0.763857 -0.330951 21 9 0 -6.280991 -2.482289 0.664419 22 9 0 -6.240284 -2.356531 -1.445032 23 6 0 0.099853 0.310961 0.275264 24 6 0 1.352035 0.915589 0.191101 25 6 0 1.475138 2.045026 -0.608288 26 6 0 0.398790 2.542207 -1.322696 27 6 0 -0.808048 1.892076 -1.236733 28 1 0 -0.017145 -0.543297 0.912733 29 6 0 2.422897 0.266200 1.032994 30 17 0 2.965039 2.943538 -0.725232 31 1 0 0.490026 3.421064 -1.929114 32 9 0 -1.833497 2.349537 -1.927888 33 7 0 3.637816 0.056386 0.419704 34 8 0 2.180715 -0.123664 2.128797 35 1 0 3.853583 0.537451 -0.424682 36 16 0 4.980531 -0.547640 1.236465 37 7 0 6.031048 -0.605773 0.004676 38 8 0 4.654806 -1.862856 1.658523 39 8 0 5.420452 0.427922 2.172494 40 6 0 7.128832 0.356310 -0.081619 41 6 0 6.037141 -1.808181 -0.861119 42 1 0 8.081494 -0.154746 -0.024419 43 1 0 7.066385 1.051095 0.737679 44 1 0 7.079131 0.904321 -1.014345 45 6 0 7.081778 -2.827332 -0.408615 46 6 0 6.211876 -1.412434 -2.326583 47 1 0 5.062723 -2.260728 -0.754989 48 1 0 7.015360 -3.719942 -1.022572 49 1 0 6.913137 -3.110014 0.622311 50 1 0 8.090369 -2.438328 -0.504265 51 1 0 6.084505 -2.288219 -2.953341 52 1 0 7.198852 -1.009343 -2.525887 53 1 0 5.473943 -0.675338 -2.626118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2349473 0.0423243 0.0403560 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.2418997961 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.004112 -0.000302 0.000225 Ang= 0.47 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35038231 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217031 0.000091037 0.000087704 2 6 0.000061676 -0.000003658 -0.000009834 3 8 0.000068956 0.000095192 -0.000178054 4 8 -0.000020232 0.000008632 -0.000043079 5 6 0.000066707 0.000034300 0.000076179 6 7 -0.000000746 -0.000109008 -0.000055521 7 6 -0.000045908 0.000043722 -0.000031172 8 8 0.000018664 -0.000072899 -0.000004221 9 7 0.000213769 -0.000161266 0.000032767 10 6 -0.000153946 0.000066276 -0.000091367 11 6 0.000002107 -0.000123667 -0.000014415 12 1 0.000008619 -0.000053604 -0.000066267 13 1 -0.000018886 0.000012096 0.000021380 14 1 -0.000067171 -0.000024501 -0.000000566 15 6 -0.000081777 0.000013767 0.000005974 16 6 -0.000130453 0.000093756 0.000230307 17 1 -0.000017442 -0.000023127 0.000054500 18 1 0.000035107 -0.000013776 0.000002489 19 1 0.000149917 -0.000046618 0.000033241 20 9 0.000104773 -0.000058194 0.000108431 21 9 -0.000052766 0.000009927 -0.000113692 22 9 0.000025402 0.000128457 -0.000111617 23 6 0.000071910 0.000110785 -0.000023396 24 6 -0.000068155 -0.000145102 -0.000119254 25 6 0.000031997 0.000040422 0.000092468 26 6 0.000031493 0.000066673 -0.000061437 27 6 -0.000015153 0.000022900 0.000104236 28 1 -0.000027534 -0.000034722 -0.000015057 29 6 -0.000049411 0.000071367 0.000042679 30 17 0.000016096 -0.000011798 0.000053410 31 1 -0.000006746 0.000008022 0.000000758 32 9 0.000020651 0.000020996 0.000011767 33 7 0.000024956 0.000032080 -0.000057072 34 8 -0.000019558 -0.000041846 0.000011956 35 1 0.000000097 0.000008498 -0.000037296 36 16 0.000051762 -0.000139287 0.000100719 37 7 0.000013420 0.000093085 0.000392575 38 8 -0.000056745 -0.000153393 -0.000130898 39 8 0.000038147 0.000069570 -0.000064607 40 6 -0.000036079 0.000081400 -0.000217888 41 6 0.000055287 0.000048212 -0.000061560 42 1 0.000028066 0.000007798 -0.000016611 43 1 0.000027067 0.000012340 0.000059094 44 1 -0.000032447 -0.000037045 0.000005526 45 6 -0.000018702 0.000041372 -0.000015874 46 6 0.000042603 -0.000024704 -0.000011102 47 1 -0.000011888 -0.000050910 0.000015127 48 1 -0.000004127 -0.000011398 0.000007058 49 1 -0.000016665 -0.000000625 0.000003440 50 1 -0.000009091 0.000004639 0.000001183 51 1 -0.000008301 -0.000014412 -0.000011445 52 1 -0.000004175 0.000005616 0.000009685 53 1 -0.000018111 0.000012621 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392575 RMS 0.000076248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492209 RMS 0.000074012 Search for a local minimum. Step number 29 out of a maximum of 284 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 23 24 25 26 27 28 29 DE= -1.75D-05 DEPred=-1.54D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 2.1967D+00 1.6527D-01 Trust test= 1.14D+00 RLast= 5.51D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 ITU= -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00220 0.00230 0.00231 0.00259 0.00306 Eigenvalues --- 0.00358 0.00489 0.00545 0.00643 0.00723 Eigenvalues --- 0.00823 0.00886 0.00973 0.01121 0.01181 Eigenvalues --- 0.01311 0.01374 0.01470 0.01573 0.01612 Eigenvalues --- 0.01712 0.01786 0.01955 0.02020 0.02102 Eigenvalues --- 0.02265 0.02298 0.02508 0.02614 0.02807 Eigenvalues --- 0.03624 0.04272 0.04728 0.05077 0.05275 Eigenvalues --- 0.05340 0.05426 0.05561 0.05592 0.05605 Eigenvalues --- 0.05670 0.05887 0.05993 0.06148 0.06373 Eigenvalues --- 0.07204 0.07387 0.08620 0.11125 0.11293 Eigenvalues --- 0.12157 0.12369 0.15272 0.15562 0.15809 Eigenvalues --- 0.15892 0.15948 0.15979 0.15992 0.15998 Eigenvalues --- 0.16002 0.16010 0.16010 0.16032 0.16056 Eigenvalues --- 0.16109 0.16153 0.16304 0.16312 0.17529 Eigenvalues --- 0.17969 0.18188 0.18978 0.19606 0.22383 Eigenvalues --- 0.22802 0.22964 0.23046 0.23399 0.23639 Eigenvalues --- 0.24096 0.24383 0.24745 0.24786 0.24915 Eigenvalues --- 0.24989 0.24996 0.25011 0.25119 0.25186 Eigenvalues --- 0.25705 0.25911 0.26155 0.27007 0.27503 Eigenvalues --- 0.27867 0.28007 0.28372 0.28801 0.29295 Eigenvalues --- 0.30587 0.31272 0.31953 0.32851 0.33064 Eigenvalues --- 0.33261 0.33621 0.33651 0.33713 0.33755 Eigenvalues --- 0.33766 0.33795 0.33825 0.33838 0.33868 Eigenvalues --- 0.33948 0.33987 0.34037 0.34119 0.34168 Eigenvalues --- 0.34409 0.34724 0.34858 0.36029 0.37027 Eigenvalues --- 0.37502 0.38359 0.38572 0.39071 0.39409 Eigenvalues --- 0.39974 0.41592 0.42055 0.42767 0.43569 Eigenvalues --- 0.46056 0.47413 0.49160 0.49910 0.51161 Eigenvalues --- 0.53330 0.54786 0.55028 0.57234 0.57530 Eigenvalues --- 0.58976 0.62378 0.71271 0.73309 0.88749 Eigenvalues --- 0.89393 0.92928 0.98684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 RFO step: Lambda=-1.23188119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54207 -0.26615 -0.30917 0.04345 0.06626 RFO-DIIS coefs: -0.15044 0.07398 Iteration 1 RMS(Cart)= 0.00964518 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87099 0.00002 0.00011 -0.00001 0.00010 2.87109 R2 2.59973 -0.00007 0.00046 -0.00015 0.00031 2.60004 R3 2.85454 0.00001 -0.00105 0.00001 -0.00104 2.85349 R4 2.02622 0.00003 -0.00008 0.00011 0.00003 2.02624 R5 2.04292 0.00001 0.00015 -0.00009 0.00006 2.04298 R6 2.05008 -0.00004 -0.00000 -0.00004 -0.00004 2.05004 R7 2.04631 -0.00001 -0.00021 0.00011 -0.00010 2.04621 R8 1.78808 0.00007 -0.00033 0.00027 -0.00006 1.78801 R9 2.25087 0.00001 -0.00014 0.00008 -0.00006 2.25081 R10 2.63235 -0.00006 -0.00019 0.00004 -0.00015 2.63219 R11 2.75242 -0.00002 0.00015 -0.00010 0.00004 2.75247 R12 2.61913 0.00003 -0.00039 0.00021 -0.00017 2.61896 R13 2.69726 0.00008 -0.00050 0.00050 -0.00001 2.69726 R14 2.25715 -0.00000 0.00005 -0.00002 0.00002 2.25717 R15 2.61407 0.00003 -0.00038 0.00028 -0.00010 2.61397 R16 2.62315 0.00022 0.00014 0.00000 0.00014 2.62329 R17 2.51109 -0.00008 0.00011 -0.00023 -0.00013 2.51096 R18 2.88236 -0.00012 0.00038 -0.00082 -0.00044 2.88192 R19 2.01776 0.00004 -0.00007 0.00014 0.00007 2.01782 R20 2.59758 0.00002 -0.00008 -0.00004 -0.00012 2.59747 R21 2.60805 0.00012 -0.00070 0.00095 0.00025 2.60830 R22 2.50712 0.00016 -0.00044 0.00043 -0.00001 2.50711 R23 2.47816 0.00010 -0.00028 0.00025 -0.00003 2.47814 R24 2.48855 -0.00009 0.00042 -0.00032 0.00010 2.48865 R25 2.63250 -0.00007 0.00021 -0.00025 -0.00004 2.63246 R26 2.02634 0.00004 -0.00009 0.00012 0.00003 2.02637 R27 2.62516 0.00014 0.00027 -0.00003 0.00023 2.62539 R28 2.85169 -0.00001 0.00098 -0.00077 0.00021 2.85190 R29 2.61582 -0.00004 0.00017 -0.00016 0.00001 2.61582 R30 3.29529 -0.00001 -0.00004 0.00001 -0.00003 3.29526 R31 2.59555 0.00005 -0.00012 0.00005 -0.00006 2.59548 R32 2.02515 0.00000 -0.00000 0.00001 0.00001 2.02515 R33 2.49165 0.00001 0.00007 -0.00002 0.00005 2.49171 R34 2.60218 -0.00004 0.00006 -0.00017 -0.00011 2.60207 R35 2.24506 0.00001 -0.00025 0.00019 -0.00006 2.24500 R36 1.88117 -0.00002 -0.00013 0.00004 -0.00009 1.88109 R37 3.18172 -0.00009 -0.00097 0.00006 -0.00091 3.18081 R38 3.06128 0.00020 0.00051 0.00031 0.00082 3.06210 R39 2.68183 0.00018 -0.00025 0.00037 0.00012 2.68195 R40 2.68674 0.00009 -0.00007 0.00018 0.00011 2.68684 R41 2.76326 0.00006 0.00006 0.00024 0.00030 2.76356 R42 2.80000 -0.00003 0.00027 -0.00042 -0.00015 2.79985 R43 2.04581 -0.00000 0.00005 -0.00004 0.00001 2.04582 R44 2.03343 -0.00001 0.00003 -0.00007 -0.00004 2.03339 R45 2.04646 -0.00001 -0.00002 -0.00002 -0.00005 2.04642 R46 2.88745 0.00005 -0.00025 0.00034 0.00009 2.88753 R47 2.88747 -0.00002 0.00030 -0.00027 0.00003 2.88750 R48 2.04016 0.00005 -0.00010 0.00018 0.00008 2.04025 R49 2.05112 0.00001 0.00002 0.00000 0.00002 2.05114 R50 2.04506 -0.00000 -0.00004 -0.00001 -0.00005 2.04501 R51 2.05079 0.00000 0.00006 -0.00004 0.00002 2.05081 R52 2.04933 0.00001 0.00001 -0.00001 -0.00000 2.04932 R53 2.04957 0.00000 -0.00021 0.00013 -0.00008 2.04949 R54 2.05066 -0.00002 -0.00006 0.00001 -0.00005 2.05061 A1 1.99136 -0.00012 0.00069 -0.00080 -0.00012 1.99124 A2 1.94890 -0.00003 0.00114 -0.00033 0.00080 1.94970 A3 1.91007 0.00006 -0.00152 0.00076 -0.00076 1.90931 A4 1.93332 0.00024 0.00095 -0.00066 0.00030 1.93361 A5 1.86359 -0.00008 -0.00116 0.00065 -0.00051 1.86308 A6 1.80503 -0.00006 -0.00037 0.00061 0.00024 1.80527 A7 1.91903 0.00001 -0.00060 0.00021 -0.00040 1.91863 A8 1.89832 -0.00006 0.00018 -0.00029 -0.00011 1.89821 A9 1.95276 0.00005 0.00059 -0.00002 0.00057 1.95333 A10 1.89066 0.00004 -0.00031 0.00031 -0.00001 1.89065 A11 1.90161 -0.00002 -0.00006 0.00003 -0.00003 1.90158 A12 1.90039 -0.00002 0.00018 -0.00023 -0.00005 1.90034 A13 1.94295 -0.00010 -0.00012 -0.00031 -0.00043 1.94252 A14 2.12546 -0.00001 0.00006 -0.00005 0.00001 2.12547 A15 2.16924 0.00001 0.00001 0.00002 0.00003 2.16926 A16 1.98841 -0.00000 -0.00008 0.00003 -0.00005 1.98836 A17 2.17936 0.00001 0.00003 0.00002 0.00005 2.17941 A18 2.06087 -0.00012 0.00004 -0.00037 -0.00033 2.06054 A19 2.04090 0.00011 -0.00000 0.00029 0.00028 2.04119 A20 2.10522 0.00005 0.00004 0.00007 0.00011 2.10533 A21 2.05391 0.00007 0.00001 -0.00001 0.00001 2.05392 A22 2.12400 -0.00012 -0.00006 -0.00007 -0.00013 2.12387 A23 1.96795 -0.00034 0.00045 -0.00008 0.00036 1.96831 A24 2.22533 0.00049 -0.00079 0.00052 -0.00028 2.22506 A25 2.08918 -0.00016 0.00034 -0.00046 -0.00012 2.08906 A26 2.13205 0.00005 -0.00061 0.00059 -0.00002 2.13202 A27 2.12462 0.00034 0.00059 -0.00006 0.00052 2.12514 A28 2.02645 -0.00040 0.00004 -0.00055 -0.00051 2.02594 A29 2.11914 0.00003 0.00021 -0.00023 -0.00002 2.11912 A30 2.03069 0.00001 -0.00053 0.00045 -0.00008 2.03062 A31 2.13316 -0.00003 0.00032 -0.00023 0.00010 2.13325 A32 2.11958 -0.00007 0.00036 -0.00032 0.00004 2.11963 A33 2.09362 0.00009 -0.00048 0.00048 -0.00001 2.09361 A34 2.06993 -0.00002 0.00011 -0.00014 -0.00003 2.06990 A35 1.95623 0.00009 0.00048 -0.00004 0.00044 1.95667 A36 1.96608 -0.00009 -0.00019 -0.00033 -0.00052 1.96556 A37 1.92235 -0.00023 0.00071 -0.00145 -0.00074 1.92161 A38 1.89039 0.00008 -0.00096 0.00111 0.00015 1.89054 A39 1.85479 0.00009 -0.00070 0.00121 0.00050 1.85530 A40 1.86857 0.00008 0.00063 -0.00040 0.00023 1.86880 A41 2.12397 0.00005 0.00022 -0.00005 0.00017 2.12414 A42 2.08802 -0.00004 0.00018 -0.00008 0.00009 2.08812 A43 2.07119 -0.00001 -0.00040 0.00013 -0.00027 2.07092 A44 2.05703 -0.00002 -0.00037 0.00023 -0.00013 2.05689 A45 2.00136 -0.00008 0.00035 -0.00098 -0.00063 2.00072 A46 2.22436 0.00010 0.00010 0.00070 0.00079 2.22516 A47 2.11777 0.00000 -0.00009 0.00009 0.00000 2.11777 A48 2.13321 0.00009 0.00069 -0.00011 0.00059 2.13380 A49 2.03162 -0.00009 -0.00051 -0.00008 -0.00059 2.03103 A50 2.07249 0.00002 0.00016 -0.00008 0.00008 2.07257 A51 2.11812 -0.00002 0.00002 -0.00010 -0.00008 2.11804 A52 2.09255 -0.00000 -0.00019 0.00018 -0.00001 2.09254 A53 2.12454 -0.00003 -0.00001 -0.00007 -0.00008 2.12446 A54 2.07995 0.00005 -0.00011 0.00019 0.00008 2.08003 A55 2.07867 -0.00002 0.00012 -0.00013 -0.00001 2.07866 A56 2.02995 0.00013 -0.00001 0.00050 0.00049 2.03044 A57 2.10731 -0.00010 0.00060 -0.00096 -0.00036 2.10695 A58 2.14201 -0.00004 -0.00035 0.00029 -0.00006 2.14195 A59 2.08907 0.00005 0.00040 0.00042 0.00080 2.08987 A60 2.14387 -0.00005 0.00157 -0.00059 0.00097 2.14483 A61 1.99543 0.00000 -0.00015 0.00001 -0.00015 1.99528 A62 1.73267 -0.00002 -0.00017 -0.00066 -0.00083 1.73184 A63 1.86890 -0.00003 0.00050 -0.00040 0.00010 1.86899 A64 1.89649 0.00006 0.00032 0.00013 0.00045 1.89694 A65 1.91954 0.00009 -0.00010 0.00082 0.00072 1.92026 A66 1.90136 -0.00006 -0.00031 0.00008 -0.00023 1.90113 A67 2.10729 -0.00004 -0.00020 -0.00011 -0.00031 2.10699 A68 2.10379 -0.00003 -0.00105 0.00057 -0.00051 2.10328 A69 2.06701 -0.00002 0.00031 -0.00072 -0.00044 2.06657 A70 2.09019 0.00003 -0.00092 0.00006 -0.00090 2.08929 A71 1.92509 0.00005 -0.00014 0.00036 0.00022 1.92531 A72 1.91381 0.00004 -0.00063 0.00074 0.00012 1.91392 A73 1.92764 -0.00009 0.00050 -0.00097 -0.00047 1.92717 A74 1.89193 -0.00001 -0.00005 0.00022 0.00017 1.89210 A75 1.90157 0.00001 0.00023 -0.00013 0.00010 1.90167 A76 1.90327 -0.00001 0.00008 -0.00021 -0.00013 1.90314 A77 1.95092 0.00005 0.00072 0.00030 0.00102 1.95194 A78 1.92912 -0.00000 0.00074 -0.00117 -0.00043 1.92870 A79 1.85356 -0.00001 -0.00000 -0.00007 -0.00007 1.85349 A80 1.95908 -0.00004 -0.00056 0.00029 -0.00027 1.95881 A81 1.88427 0.00001 -0.00106 0.00077 -0.00029 1.88398 A82 1.88185 0.00000 0.00012 -0.00011 0.00001 1.88186 A83 1.91683 -0.00002 -0.00132 0.00048 -0.00084 1.91599 A84 1.92816 0.00002 0.00052 -0.00008 0.00044 1.92860 A85 1.95003 0.00001 0.00093 -0.00034 0.00059 1.95062 A86 1.89072 -0.00001 -0.00032 0.00005 -0.00027 1.89045 A87 1.87737 0.00000 -0.00019 0.00001 -0.00018 1.87720 A88 1.89908 -0.00000 0.00034 -0.00011 0.00023 1.89931 A89 1.90891 -0.00004 0.00061 -0.00047 0.00014 1.90905 A90 1.95688 0.00002 -0.00028 0.00013 -0.00015 1.95674 A91 1.94217 0.00002 -0.00016 0.00015 -0.00002 1.94215 A92 1.87635 0.00001 -0.00044 0.00028 -0.00016 1.87619 A93 1.88510 0.00000 -0.00014 0.00016 0.00002 1.88511 A94 1.89194 -0.00001 0.00040 -0.00024 0.00016 1.89210 D1 3.06217 -0.00011 -0.00311 0.00175 -0.00136 3.06081 D2 0.99455 -0.00013 -0.00249 0.00143 -0.00106 0.99349 D3 -1.10546 -0.00010 -0.00321 0.00192 -0.00128 -1.10675 D4 -1.01212 0.00009 -0.00028 -0.00010 -0.00037 -1.01250 D5 -3.07974 0.00007 0.00035 -0.00042 -0.00007 -3.07981 D6 1.10343 0.00010 -0.00037 0.00007 -0.00030 1.10314 D7 0.97568 0.00003 -0.00099 0.00091 -0.00009 0.97559 D8 -1.09194 0.00001 -0.00037 0.00059 0.00022 -1.09172 D9 3.09123 0.00004 -0.00109 0.00108 -0.00001 3.09122 D10 0.45175 -0.00003 0.00043 -0.00418 -0.00375 0.44799 D11 -1.76524 -0.00010 -0.00247 -0.00252 -0.00499 -1.77023 D12 2.56426 -0.00009 -0.00188 -0.00326 -0.00514 2.55911 D13 1.50872 0.00004 -0.00130 0.00064 -0.00067 1.50805 D14 -1.67444 0.00001 -0.00149 -0.00008 -0.00157 -1.67601 D15 -2.53428 0.00005 0.00128 -0.00123 0.00005 -2.53423 D16 0.56574 0.00002 0.00110 -0.00195 -0.00085 0.56489 D17 -0.54337 0.00002 0.00017 -0.00045 -0.00029 -0.54366 D18 2.55665 -0.00001 -0.00002 -0.00117 -0.00119 2.55546 D19 3.11586 0.00002 0.00121 -0.00061 0.00059 3.11645 D20 0.04539 0.00001 0.00006 0.00039 0.00045 0.04585 D21 -0.01280 0.00001 0.00224 -0.00111 0.00113 -0.01167 D22 -3.08327 0.00000 0.00109 -0.00011 0.00099 -3.08228 D23 3.12522 -0.00002 -0.00076 -0.00040 -0.00116 3.12405 D24 -0.03710 -0.00004 -0.00044 -0.00088 -0.00133 -0.03843 D25 -0.02968 -0.00001 -0.00182 0.00011 -0.00171 -0.03140 D26 3.09118 -0.00003 -0.00150 -0.00037 -0.00187 3.08931 D27 -3.07398 -0.00001 -0.00123 0.00089 -0.00034 -3.07432 D28 0.07943 0.00001 -0.00084 0.00132 0.00049 0.07992 D29 -0.00277 -0.00001 -0.00009 -0.00013 -0.00022 -0.00300 D30 -3.13255 0.00001 0.00030 0.00030 0.00060 -3.13195 D31 -1.41918 -0.00005 -0.00229 -0.00524 -0.00753 -1.42671 D32 1.71081 -0.00005 -0.00368 -0.00372 -0.00739 1.70342 D33 1.78786 -0.00006 -0.00334 -0.00431 -0.00765 1.78021 D34 -1.36533 -0.00005 -0.00473 -0.00278 -0.00751 -1.37284 D35 2.99940 -0.00003 -0.00135 -0.00109 -0.00244 2.99696 D36 -0.10423 -0.00002 -0.00115 -0.00046 -0.00161 -0.10584 D37 -0.13024 -0.00001 -0.00096 -0.00065 -0.00161 -0.13185 D38 3.04932 0.00000 -0.00076 -0.00002 -0.00078 3.04854 D39 -3.03067 0.00006 0.00172 0.00028 0.00200 -3.02867 D40 0.12406 0.00009 0.00037 0.00233 0.00270 0.12676 D41 0.06679 0.00002 0.00152 -0.00047 0.00105 0.06784 D42 -3.06167 0.00005 0.00017 0.00158 0.00175 -3.05991 D43 0.00306 -0.00001 0.00005 0.00064 0.00069 0.00375 D44 -3.11658 0.00001 -0.00028 0.00114 0.00087 -3.11571 D45 3.13221 -0.00003 0.00133 -0.00130 0.00003 3.13225 D46 0.01258 -0.00001 0.00101 -0.00080 0.00021 0.01278 D47 0.71088 0.00004 -0.00142 -0.00026 -0.00168 0.70920 D48 -1.42642 -0.00006 -0.00037 -0.00145 -0.00182 -1.42823 D49 2.77198 0.00006 -0.00153 0.00027 -0.00126 2.77072 D50 -2.41833 0.00007 -0.00269 0.00167 -0.00102 -2.41935 D51 1.72756 -0.00003 -0.00164 0.00048 -0.00116 1.72640 D52 -0.35723 0.00008 -0.00280 0.00220 -0.00060 -0.35783 D53 3.10826 0.00001 0.00017 0.00012 0.00029 3.10855 D54 -0.02879 0.00000 0.00029 0.00002 0.00030 -0.02848 D55 -0.02188 0.00001 0.00154 -0.00138 0.00015 -0.02173 D56 3.12426 -0.00000 0.00167 -0.00149 0.00017 3.12442 D57 -3.13970 -0.00000 0.00059 -0.00061 -0.00003 -3.13972 D58 0.00996 0.00000 -0.00027 0.00095 0.00068 0.01064 D59 -0.00938 -0.00000 -0.00076 0.00087 0.00011 -0.00927 D60 3.14028 0.00000 -0.00162 0.00243 0.00081 3.14109 D61 0.03761 -0.00001 -0.00076 0.00043 -0.00032 0.03729 D62 -3.13336 -0.00001 0.00177 -0.00111 0.00063 -3.13273 D63 -3.10849 -0.00000 -0.00088 0.00053 -0.00034 -3.10882 D64 0.00374 -0.00001 0.00165 -0.00101 0.00061 0.00435 D65 -0.02311 0.00001 -0.00085 0.00109 0.00024 -0.02287 D66 3.08018 0.00000 0.00213 -0.00189 0.00025 3.08043 D67 -3.13108 0.00002 -0.00367 0.00289 -0.00082 -3.13190 D68 -0.02779 0.00001 -0.00069 -0.00010 -0.00080 -0.02859 D69 2.34384 0.00001 0.00370 0.00210 0.00579 2.34963 D70 -0.70525 0.00003 0.00087 0.00399 0.00486 -0.70039 D71 -0.83046 0.00000 0.00645 0.00037 0.00683 -0.82364 D72 2.40363 0.00002 0.00363 0.00227 0.00590 2.40953 D73 -0.00641 -0.00001 0.00161 -0.00160 0.00001 -0.00640 D74 3.12708 -0.00000 0.00158 -0.00178 -0.00020 3.12688 D75 -3.11183 -0.00000 -0.00125 0.00122 -0.00003 -3.11186 D76 0.02167 0.00000 -0.00128 0.00103 -0.00024 0.02142 D77 0.02325 0.00000 -0.00079 0.00059 -0.00019 0.02306 D78 -3.12641 -0.00000 0.00007 -0.00096 -0.00089 -3.12729 D79 -3.11037 -0.00000 -0.00076 0.00078 0.00002 -3.11035 D80 0.02317 -0.00001 0.00010 -0.00078 -0.00068 0.02249 D81 0.28673 0.00001 -0.00242 0.00163 -0.00080 0.28593 D82 3.05866 0.00003 0.00334 0.00114 0.00448 3.06314 D83 -2.94938 -0.00001 0.00051 -0.00038 0.00013 -2.94925 D84 -0.17745 0.00000 0.00627 -0.00087 0.00541 -0.17205 D85 3.11163 0.00001 -0.00726 0.00036 -0.00690 3.10474 D86 1.11575 -0.00008 -0.00724 -0.00013 -0.00737 1.10838 D87 -1.18676 -0.00004 -0.00757 0.00020 -0.00737 -1.19413 D88 -0.38160 0.00003 -0.00170 -0.00001 -0.00171 -0.38332 D89 -2.37748 -0.00005 -0.00168 -0.00051 -0.00219 -2.37967 D90 1.60319 -0.00002 -0.00201 -0.00017 -0.00219 1.60100 D91 1.87197 0.00005 0.00622 0.00310 0.00932 1.88129 D92 -1.49493 0.00001 -0.00247 0.00261 0.00014 -1.49479 D93 -2.45491 0.00004 0.00666 0.00262 0.00928 -2.44563 D94 0.46138 0.00000 -0.00203 0.00213 0.00010 0.46148 D95 -0.10903 0.00000 0.00604 0.00322 0.00927 -0.09976 D96 2.80725 -0.00003 -0.00265 0.00274 0.00009 2.80734 D97 2.04816 -0.00004 -0.00337 -0.00566 -0.00904 2.03913 D98 -0.03411 -0.00008 -0.00284 -0.00662 -0.00945 -0.04356 D99 -2.13198 -0.00004 -0.00285 -0.00622 -0.00907 -2.14105 D100 -0.86515 0.00001 0.00528 -0.00507 0.00021 -0.86494 D101 -2.94742 -0.00004 0.00582 -0.00603 -0.00021 -2.94763 D102 1.23790 0.00000 0.00580 -0.00563 0.00017 1.23807 D103 -1.65103 -0.00001 0.00300 -0.00111 0.00189 -1.64914 D104 2.43649 0.00001 0.00264 -0.00083 0.00181 2.43830 D105 0.39989 0.00002 0.00211 -0.00006 0.00205 0.40194 D106 1.26706 -0.00005 -0.00563 -0.00153 -0.00716 1.25990 D107 -0.92860 -0.00004 -0.00600 -0.00124 -0.00724 -0.93585 D108 -2.96521 -0.00003 -0.00652 -0.00048 -0.00700 -2.97221 D109 3.07766 0.00000 -0.00594 0.00251 -0.00343 3.07423 D110 0.99307 0.00001 -0.00504 0.00220 -0.00284 0.99023 D111 -1.12375 -0.00000 -0.00645 0.00262 -0.00383 -1.12758 D112 -1.02642 0.00000 -0.00482 0.00141 -0.00341 -1.02983 D113 -3.11101 0.00001 -0.00392 0.00110 -0.00282 -3.11383 D114 1.05536 0.00000 -0.00534 0.00153 -0.00381 1.05155 D115 1.04527 -0.00001 -0.00570 0.00195 -0.00374 1.04153 D116 -1.03932 -0.00000 -0.00480 0.00165 -0.00315 -1.04247 D117 3.12705 -0.00002 -0.00621 0.00207 -0.00414 3.12291 D118 -3.01372 0.00002 -0.00132 0.00088 -0.00044 -3.01417 D119 1.18986 0.00002 -0.00100 0.00075 -0.00025 1.18961 D120 -0.93243 0.00001 -0.00120 0.00086 -0.00034 -0.93278 D121 1.07839 -0.00001 -0.00242 0.00117 -0.00126 1.07714 D122 -1.00121 -0.00001 -0.00210 0.00104 -0.00106 -1.00227 D123 -3.12350 -0.00002 -0.00231 0.00115 -0.00115 -3.12465 D124 -0.99472 -0.00000 -0.00086 0.00011 -0.00075 -0.99547 D125 -3.07432 0.00001 -0.00053 -0.00002 -0.00055 -3.07488 D126 1.08657 -0.00001 -0.00074 0.00009 -0.00065 1.08592 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.043675 0.001800 NO RMS Displacement 0.009640 0.001200 NO Predicted change in Energy=-5.886987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.352222 0.721043 1.532271 2 6 0 -6.132490 1.898906 0.973576 3 8 0 -6.135784 -0.238380 2.131092 4 8 0 -1.582181 -1.437119 -1.864527 5 6 0 -2.449535 -0.989313 -1.182008 6 7 0 -2.248194 0.133414 -0.382566 7 6 0 -3.217461 0.724012 0.412677 8 8 0 -2.980907 1.727074 1.016506 9 7 0 -4.451120 0.103129 0.490009 10 6 0 -4.718869 -0.996951 -0.313226 11 6 0 -3.799757 -1.530890 -1.110538 12 1 0 -4.666530 1.070186 2.279018 13 1 0 -5.449886 2.646142 0.593500 14 1 0 -6.713754 2.343674 1.774312 15 6 0 -0.977321 0.780459 -0.441512 16 6 0 -6.095400 -1.652698 -0.343658 17 1 0 -4.010985 -2.362581 -1.746021 18 1 0 -6.803481 1.598657 0.178533 19 1 0 -7.014690 -0.232086 1.780757 20 9 0 -7.075090 -0.758255 -0.325674 21 9 0 -6.279383 -2.485646 0.652359 22 9 0 -6.244098 -2.341471 -1.456226 23 6 0 0.099428 0.312514 0.273294 24 6 0 1.351919 0.916542 0.189782 25 6 0 1.475945 2.045645 -0.610151 26 6 0 0.400166 2.543004 -1.325301 27 6 0 -0.807041 1.893588 -1.239666 28 1 0 -0.018072 -0.541586 0.910912 29 6 0 2.421625 0.265596 1.032143 30 17 0 2.965875 2.944025 -0.727486 31 1 0 0.492140 3.421649 -1.931922 32 9 0 -1.832166 2.351906 -1.930789 33 7 0 3.639158 0.061094 0.422384 34 8 0 2.176656 -0.128920 2.125626 35 1 0 3.857421 0.545506 -0.419389 36 16 0 4.978902 -0.549421 1.238207 37 7 0 6.029740 -0.606275 0.006060 38 8 0 4.648710 -1.864842 1.656348 39 8 0 5.421741 0.421693 2.177564 40 6 0 7.136953 0.346064 -0.069962 41 6 0 6.031966 -1.805804 -0.863599 42 1 0 8.084614 -0.173667 -0.007932 43 1 0 7.075208 1.039264 0.750702 44 1 0 7.098157 0.896975 -1.001467 45 6 0 7.071120 -2.831896 -0.414010 46 6 0 6.210545 -1.405402 -2.327352 47 1 0 5.055330 -2.254358 -0.760490 48 1 0 6.997979 -3.722726 -1.029804 49 1 0 6.902075 -3.115977 0.616437 50 1 0 8.082142 -2.449420 -0.510420 51 1 0 6.080881 -2.278329 -2.957613 52 1 0 7.199425 -1.005559 -2.523506 53 1 0 5.475968 -0.664369 -2.625321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2347215 0.0423287 0.0403848 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.2056888021 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.20D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001416 -0.000066 0.000162 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35038913 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 0.000089800 0.000006673 -0.000136767 2 6 0.000034041 0.000084666 -0.000006387 3 8 -0.000016441 0.000158280 -0.000054683 4 8 -0.000049461 0.000060279 -0.000043374 5 6 0.000063052 -0.000050463 0.000149768 6 7 -0.000019919 -0.000047099 -0.000041616 7 6 0.000056491 0.000051373 -0.000166123 8 8 0.000012985 -0.000047682 0.000040985 9 7 -0.000002153 -0.000227113 0.000153728 10 6 -0.000063860 0.000176154 -0.000023305 11 6 -0.000062728 0.000007717 -0.000053323 12 1 0.000001317 0.000028371 -0.000058548 13 1 -0.000013250 -0.000021845 0.000034448 14 1 -0.000049388 -0.000026455 -0.000009861 15 6 0.000039872 0.000064500 0.000098478 16 6 -0.000066377 0.000108318 0.000148098 17 1 0.000014383 -0.000009490 0.000010356 18 1 -0.000033687 -0.000039591 0.000023106 19 1 0.000064009 -0.000103320 0.000088572 20 9 0.000012007 -0.000006810 0.000065544 21 9 -0.000074975 -0.000094746 -0.000065542 22 9 0.000100162 -0.000089925 -0.000082599 23 6 0.000028041 0.000071623 -0.000023572 24 6 -0.000104817 -0.000011408 -0.000100022 25 6 0.000002781 -0.000006462 0.000081582 26 6 0.000032534 0.000061630 -0.000064170 27 6 -0.000013111 -0.000110568 -0.000001208 28 1 -0.000007840 -0.000040156 0.000003136 29 6 0.000119537 0.000195678 0.000081669 30 17 0.000025663 0.000008830 0.000022157 31 1 -0.000011994 0.000004505 -0.000000567 32 9 -0.000028465 0.000022877 -0.000015047 33 7 -0.000082129 -0.000063206 0.000099019 34 8 -0.000046250 -0.000110308 -0.000065977 35 1 0.000008011 -0.000000148 -0.000022362 36 16 -0.000003497 -0.000056938 -0.000042097 37 7 0.000100090 0.000135837 0.000303150 38 8 -0.000042200 -0.000100609 -0.000092358 39 8 0.000008072 0.000045644 -0.000040008 40 6 -0.000062187 0.000056791 -0.000232632 41 6 0.000058173 0.000006851 -0.000011125 42 1 0.000063483 0.000031564 -0.000022475 43 1 0.000034012 0.000007577 0.000070442 44 1 -0.000051281 -0.000067795 0.000002721 45 6 -0.000082236 0.000019258 0.000022412 46 6 0.000000726 -0.000052632 -0.000017148 47 1 0.000005913 -0.000036665 0.000014788 48 1 -0.000010770 0.000014491 -0.000018428 49 1 0.000009389 -0.000016908 -0.000011427 50 1 0.000017106 -0.000019723 0.000008899 51 1 -0.000018403 -0.000025323 -0.000009686 52 1 0.000012886 0.000033043 0.000016501 53 1 0.000002883 0.000020857 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303150 RMS 0.000071258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247140 RMS 0.000047508 Search for a local minimum. Step number 30 out of a maximum of 284 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 23 24 25 26 27 28 29 30 DE= -6.82D-06 DEPred=-5.89D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 2.1967D+00 1.1718D-01 Trust test= 1.16D+00 RLast= 3.91D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 ITU= 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00153 0.00230 0.00234 0.00251 0.00309 Eigenvalues --- 0.00343 0.00440 0.00515 0.00637 0.00725 Eigenvalues --- 0.00826 0.00885 0.01032 0.01114 0.01181 Eigenvalues --- 0.01312 0.01384 0.01470 0.01572 0.01610 Eigenvalues --- 0.01717 0.01785 0.01957 0.02019 0.02102 Eigenvalues --- 0.02267 0.02293 0.02525 0.02594 0.02822 Eigenvalues --- 0.03618 0.04273 0.04737 0.05235 0.05280 Eigenvalues --- 0.05346 0.05426 0.05567 0.05595 0.05607 Eigenvalues --- 0.05680 0.05950 0.06079 0.06234 0.06576 Eigenvalues --- 0.07212 0.07483 0.08600 0.11176 0.11301 Eigenvalues --- 0.12196 0.12395 0.15308 0.15710 0.15805 Eigenvalues --- 0.15892 0.15942 0.15977 0.15988 0.15997 Eigenvalues --- 0.16003 0.16010 0.16013 0.16037 0.16073 Eigenvalues --- 0.16107 0.16158 0.16248 0.16658 0.17517 Eigenvalues --- 0.18009 0.18124 0.18952 0.19724 0.22599 Eigenvalues --- 0.22802 0.22945 0.23280 0.23391 0.23890 Eigenvalues --- 0.24084 0.24549 0.24745 0.24809 0.24983 Eigenvalues --- 0.24988 0.25005 0.25056 0.25086 0.25209 Eigenvalues --- 0.25556 0.25910 0.26091 0.26973 0.27562 Eigenvalues --- 0.27871 0.28143 0.28451 0.28887 0.29963 Eigenvalues --- 0.31013 0.31587 0.32314 0.32852 0.33179 Eigenvalues --- 0.33457 0.33597 0.33694 0.33732 0.33752 Eigenvalues --- 0.33770 0.33807 0.33826 0.33844 0.33902 Eigenvalues --- 0.33950 0.34018 0.34058 0.34090 0.34355 Eigenvalues --- 0.34581 0.34806 0.35694 0.36117 0.36994 Eigenvalues --- 0.37469 0.38447 0.38579 0.39194 0.39392 Eigenvalues --- 0.39990 0.41578 0.42041 0.42806 0.43648 Eigenvalues --- 0.46001 0.47435 0.49238 0.50237 0.50758 Eigenvalues --- 0.53018 0.54790 0.55033 0.57223 0.57619 Eigenvalues --- 0.59111 0.62229 0.71282 0.72927 0.88751 Eigenvalues --- 0.89731 0.92574 0.96324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.14062290D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04771 -0.50463 -0.58528 -0.12230 0.35286 RFO-DIIS coefs: -0.09082 -0.19451 0.09697 Iteration 1 RMS(Cart)= 0.01390034 RMS(Int)= 0.00004599 Iteration 2 RMS(Cart)= 0.00008262 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87109 -0.00001 0.00004 0.00004 0.00008 2.87117 R2 2.60004 -0.00008 0.00019 -0.00005 0.00014 2.60018 R3 2.85349 0.00004 -0.00080 -0.00007 -0.00087 2.85262 R4 2.02624 0.00006 -0.00016 0.00030 0.00014 2.02638 R5 2.04298 -0.00002 0.00009 -0.00008 0.00000 2.04298 R6 2.05004 -0.00002 -0.00011 0.00004 -0.00008 2.04996 R7 2.04621 0.00005 -0.00010 0.00010 -0.00000 2.04621 R8 1.78801 0.00014 -0.00025 0.00035 0.00010 1.78811 R9 2.25081 0.00007 -0.00018 0.00017 -0.00001 2.25080 R10 2.63219 0.00004 -0.00043 0.00036 -0.00007 2.63212 R11 2.75247 0.00001 0.00013 -0.00006 0.00007 2.75254 R12 2.61896 0.00005 -0.00036 0.00022 -0.00014 2.61882 R13 2.69726 0.00007 -0.00032 0.00040 0.00008 2.69734 R14 2.25717 -0.00002 0.00006 -0.00008 -0.00002 2.25715 R15 2.61397 0.00006 -0.00010 0.00008 -0.00002 2.61395 R16 2.62329 0.00009 0.00001 0.00020 0.00022 2.62350 R17 2.51096 0.00002 0.00001 -0.00006 -0.00004 2.51092 R18 2.88192 0.00010 -0.00011 0.00013 0.00002 2.88194 R19 2.01782 -0.00001 -0.00002 0.00004 0.00002 2.01784 R20 2.59747 0.00004 -0.00014 0.00005 -0.00009 2.59738 R21 2.60830 -0.00006 0.00005 -0.00018 -0.00013 2.60817 R22 2.50711 0.00004 -0.00013 0.00008 -0.00006 2.50705 R23 2.47814 0.00013 -0.00015 0.00025 0.00011 2.47825 R24 2.48865 -0.00013 0.00009 -0.00022 -0.00013 2.48852 R25 2.63246 0.00001 -0.00005 0.00014 0.00009 2.63256 R26 2.02637 0.00002 0.00003 0.00001 0.00004 2.02641 R27 2.62539 0.00007 0.00045 -0.00029 0.00016 2.62555 R28 2.85190 -0.00003 0.00069 -0.00063 0.00006 2.85197 R29 2.61582 -0.00002 -0.00001 0.00002 0.00001 2.61583 R30 3.29526 0.00001 -0.00000 -0.00000 -0.00001 3.29525 R31 2.59548 0.00007 -0.00006 0.00005 -0.00001 2.59547 R32 2.02515 -0.00000 0.00001 -0.00001 0.00000 2.02515 R33 2.49171 -0.00003 0.00004 -0.00005 -0.00001 2.49170 R34 2.60207 -0.00004 -0.00012 -0.00006 -0.00018 2.60189 R35 2.24500 0.00011 -0.00022 0.00027 0.00004 2.24505 R36 1.88109 -0.00002 -0.00013 0.00006 -0.00007 1.88102 R37 3.18081 0.00004 -0.00143 0.00059 -0.00084 3.17997 R38 3.06210 0.00010 0.00054 0.00046 0.00100 3.06310 R39 2.68195 0.00013 -0.00010 0.00027 0.00017 2.68212 R40 2.68684 0.00004 -0.00007 0.00016 0.00009 2.68693 R41 2.76356 0.00003 0.00018 0.00022 0.00040 2.76395 R42 2.79985 0.00000 -0.00018 0.00012 -0.00006 2.79979 R43 2.04582 -0.00001 0.00005 -0.00004 0.00001 2.04583 R44 2.03339 -0.00001 -0.00004 -0.00003 -0.00007 2.03332 R45 2.04642 -0.00003 -0.00013 -0.00004 -0.00017 2.04624 R46 2.88753 0.00004 -0.00009 0.00026 0.00017 2.88770 R47 2.88750 -0.00003 0.00023 -0.00026 -0.00003 2.88748 R48 2.04025 0.00004 0.00010 0.00006 0.00016 2.04041 R49 2.05114 0.00000 0.00001 0.00000 0.00002 2.05116 R50 2.04501 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0.00001 0.00431 0.00065 0.00497 -1.64417 D104 2.43830 0.00001 0.00374 0.00081 0.00455 2.44285 D105 0.40194 0.00002 0.00376 0.00153 0.00529 0.40723 D106 1.25990 -0.00002 -0.01034 0.00102 -0.00932 1.25058 D107 -0.93585 -0.00002 -0.01091 0.00117 -0.00974 -0.94558 D108 -2.97221 -0.00001 -0.01089 0.00189 -0.00900 -2.98121 D109 3.07423 -0.00000 -0.00470 0.00253 -0.00217 3.07207 D110 0.99023 -0.00001 -0.00373 0.00192 -0.00181 0.98842 D111 -1.12758 0.00000 -0.00509 0.00262 -0.00247 -1.13005 D112 -1.02983 0.00002 -0.00354 0.00168 -0.00186 -1.03169 D113 -3.11383 0.00001 -0.00257 0.00107 -0.00151 -3.11534 D114 1.05155 0.00002 -0.00393 0.00176 -0.00217 1.04937 D115 1.04153 0.00000 -0.00462 0.00211 -0.00251 1.03902 D116 -1.04247 -0.00001 -0.00366 0.00150 -0.00216 -1.04462 D117 3.12291 0.00001 -0.00501 0.00219 -0.00282 3.12009 D118 -3.01417 0.00002 0.00118 0.00006 0.00124 -3.01293 D119 1.18961 0.00002 0.00154 -0.00021 0.00133 1.19094 D120 -0.93278 0.00002 0.00120 0.00015 0.00135 -0.93142 D121 1.07714 -0.00000 -0.00017 0.00012 -0.00005 1.07708 D122 -1.00227 -0.00001 0.00018 -0.00015 0.00003 -1.00223 D123 -3.12465 -0.00001 -0.00015 0.00020 0.00005 -3.12460 D124 -0.99547 0.00000 0.00127 -0.00073 0.00054 -0.99493 D125 -3.07488 -0.00000 0.00162 -0.00099 0.00063 -3.07425 D126 1.08592 -0.00000 0.00129 -0.00064 0.00065 1.08657 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.060506 0.001800 NO RMS Displacement 0.013900 0.001200 NO Predicted change in Energy=-5.323171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.341860 0.706028 1.548508 2 6 0 -6.125962 1.889944 1.008154 3 8 0 -6.121792 -0.259879 2.141787 4 8 0 -1.588226 -1.420956 -1.884467 5 6 0 -2.453024 -0.978430 -1.195303 6 7 0 -2.248090 0.137018 -0.386701 7 6 0 -3.213915 0.721044 0.417406 8 8 0 -2.974811 1.718724 1.029073 9 7 0 -4.447409 0.099814 0.494382 10 6 0 -4.719095 -0.992536 -0.318224 11 6 0 -3.803468 -1.519588 -1.124043 12 1 0 -4.651720 1.047060 2.295011 13 1 0 -5.445962 2.641558 0.632057 14 1 0 -6.701992 2.325238 1.817775 15 6 0 -0.976986 0.783749 -0.445153 16 6 0 -6.096318 -1.646793 -0.349945 17 1 0 -4.017859 -2.344658 -1.767069 18 1 0 -6.802259 1.598747 0.214240 19 1 0 -7.003196 -0.248557 1.797769 20 9 0 -7.075294 -0.752017 -0.317567 21 9 0 -6.276581 -2.490681 0.637583 22 9 0 -6.250669 -2.323006 -1.469342 23 6 0 0.099412 0.315519 0.269905 24 6 0 1.352156 0.919250 0.187222 25 6 0 1.476659 2.048401 -0.612716 26 6 0 0.401180 2.546001 -1.328157 27 6 0 -0.806266 1.896987 -1.242940 28 1 0 -0.018532 -0.538620 0.907425 29 6 0 2.420600 0.267041 1.030266 30 17 0 2.966295 2.947309 -0.729700 31 1 0 0.493655 3.424606 -1.934762 32 9 0 -1.831115 2.355717 -1.934187 33 7 0 3.640477 0.066675 0.424042 34 8 0 2.172612 -0.131665 2.121570 35 1 0 3.861784 0.554309 -0.415031 36 16 0 4.976703 -0.550882 1.239411 37 7 0 6.027781 -0.607756 0.006776 38 8 0 4.640801 -1.865882 1.654620 39 8 0 5.423550 0.415834 2.181475 40 6 0 7.149255 0.329107 -0.055258 41 6 0 6.023351 -1.804912 -0.866085 42 1 0 8.089222 -0.202693 0.020165 43 1 0 7.085579 1.024974 0.762947 44 1 0 7.129529 0.878503 -0.988149 45 6 0 7.052071 -2.841895 -0.417190 46 6 0 6.209740 -1.401347 -2.327980 47 1 0 5.042508 -2.245479 -0.767679 48 1 0 6.970964 -3.730457 -1.035275 49 1 0 6.878876 -3.127042 0.612256 50 1 0 8.066931 -2.469248 -0.511501 51 1 0 6.074047 -2.271020 -2.961482 52 1 0 7.202753 -1.009863 -2.520011 53 1 0 5.482784 -0.652707 -2.625500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2342862 0.0423417 0.0404230 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.1305298473 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001701 -0.000103 0.000221 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35039634 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.000280736 -0.000133512 -0.000216701 2 6 0.000007628 0.000118849 -0.000015813 3 8 -0.000089672 0.000101064 0.000072991 4 8 -0.000028514 0.000066458 -0.000003968 5 6 0.000018397 -0.000090541 0.000090848 6 7 -0.000033072 0.000023791 -0.000028720 7 6 0.000080688 0.000064288 -0.000108540 8 8 0.000004167 0.000027392 0.000034082 9 7 -0.000206965 -0.000155865 0.000179345 10 6 -0.000026539 0.000142577 -0.000042918 11 6 -0.000039143 0.000058342 -0.000022846 12 1 -0.000002834 0.000026843 -0.000002393 13 1 0.000000869 -0.000035006 0.000028228 14 1 -0.000000902 -0.000019438 -0.000007699 15 6 0.000059668 0.000019600 0.000066973 16 6 0.000022767 -0.000005041 0.000096159 17 1 0.000010791 -0.000028346 -0.000006425 18 1 -0.000070589 -0.000032902 0.000014101 19 1 0.000010799 -0.000098384 0.000052324 20 9 0.000076090 0.000033747 0.000002911 21 9 -0.000062615 -0.000067800 -0.000070543 22 9 0.000024120 -0.000031232 -0.000044926 23 6 -0.000008361 0.000060710 -0.000055853 24 6 -0.000103269 -0.000004564 -0.000050457 25 6 0.000028882 -0.000035860 0.000063648 26 6 0.000027818 0.000070900 -0.000047442 27 6 -0.000017951 -0.000103634 0.000020872 28 1 0.000002116 -0.000029092 0.000018961 29 6 0.000204739 0.000161075 0.000043286 30 17 -0.000009659 0.000019265 -0.000014958 31 1 -0.000008136 -0.000000867 -0.000002367 32 9 -0.000012607 0.000012727 -0.000020012 33 7 -0.000187614 -0.000063348 0.000216040 34 8 -0.000048783 -0.000090433 -0.000084143 35 1 0.000034596 0.000002786 -0.000000147 36 16 -0.000025778 0.000016451 -0.000254104 37 7 0.000132618 0.000126254 0.000250686 38 8 -0.000006795 -0.000065166 -0.000038471 39 8 0.000024545 -0.000001299 -0.000022969 40 6 -0.000088955 0.000029715 -0.000180598 41 6 0.000021831 -0.000037824 0.000069988 42 1 0.000075771 0.000052272 -0.000050585 43 1 0.000034918 -0.000014594 0.000074887 44 1 -0.000069753 -0.000075034 0.000002960 45 6 -0.000079254 0.000000782 0.000029672 46 6 -0.000033064 -0.000037701 -0.000016887 47 1 0.000021379 -0.000006886 0.000002438 48 1 0.000000614 0.000023882 -0.000020310 49 1 0.000019248 -0.000016257 -0.000016114 50 1 0.000019702 -0.000018801 0.000014234 51 1 -0.000017516 -0.000017785 -0.000003527 52 1 0.000015294 0.000042480 0.000012248 53 1 0.000017549 0.000014962 -0.000007445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280736 RMS 0.000075592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237364 RMS 0.000044878 Search for a local minimum. Step number 31 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 DE= -7.20D-06 DEPred=-5.32D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 2.1967D+00 1.6845D-01 Trust test= 1.35D+00 RLast= 5.62D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 ITU= -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00065 0.00230 0.00233 0.00241 0.00305 Eigenvalues --- 0.00386 0.00423 0.00518 0.00649 0.00729 Eigenvalues --- 0.00858 0.00910 0.01100 0.01121 0.01182 Eigenvalues --- 0.01312 0.01392 0.01492 0.01567 0.01608 Eigenvalues --- 0.01725 0.01820 0.01955 0.02023 0.02103 Eigenvalues --- 0.02267 0.02298 0.02511 0.02619 0.02812 Eigenvalues --- 0.03622 0.04267 0.04742 0.05230 0.05283 Eigenvalues --- 0.05338 0.05421 0.05577 0.05594 0.05609 Eigenvalues --- 0.05687 0.05968 0.05979 0.06250 0.06708 Eigenvalues --- 0.07239 0.07419 0.08609 0.11220 0.11311 Eigenvalues --- 0.12228 0.12541 0.15320 0.15660 0.15788 Eigenvalues --- 0.15889 0.15905 0.15962 0.15984 0.15996 Eigenvalues --- 0.16003 0.16008 0.16011 0.16014 0.16046 Eigenvalues --- 0.16095 0.16162 0.16222 0.16907 0.17498 Eigenvalues --- 0.17945 0.18161 0.19112 0.20214 0.22612 Eigenvalues --- 0.22800 0.22969 0.23278 0.23378 0.23602 Eigenvalues --- 0.24075 0.24366 0.24609 0.24744 0.24870 Eigenvalues --- 0.24990 0.25003 0.25010 0.25115 0.25200 Eigenvalues --- 0.25544 0.25940 0.26126 0.27031 0.27743 Eigenvalues --- 0.27872 0.28133 0.28443 0.28969 0.29962 Eigenvalues --- 0.31133 0.31618 0.32623 0.32935 0.33243 Eigenvalues --- 0.33590 0.33684 0.33698 0.33746 0.33772 Eigenvalues --- 0.33786 0.33812 0.33840 0.33892 0.33942 Eigenvalues --- 0.34009 0.34034 0.34122 0.34255 0.34630 Eigenvalues --- 0.34691 0.34950 0.35525 0.36130 0.37096 Eigenvalues --- 0.37506 0.38555 0.38629 0.39255 0.39390 Eigenvalues --- 0.40122 0.41508 0.42292 0.42696 0.43958 Eigenvalues --- 0.46005 0.47585 0.49171 0.50117 0.50643 Eigenvalues --- 0.53243 0.54781 0.55070 0.57312 0.57556 Eigenvalues --- 0.59144 0.62521 0.71265 0.72720 0.88751 Eigenvalues --- 0.89563 0.92657 1.13422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.04566174D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80165 0.38275 -0.65338 -0.69917 -0.08928 RFO-DIIS coefs: 0.44572 -0.04944 -0.24839 0.10954 Iteration 1 RMS(Cart)= 0.02195354 RMS(Int)= 0.00012659 Iteration 2 RMS(Cart)= 0.00021379 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87117 -0.00003 0.00006 0.00003 0.00010 2.87127 R2 2.60018 -0.00002 0.00003 0.00012 0.00015 2.60032 R3 2.85262 0.00017 -0.00104 -0.00003 -0.00107 2.85156 R4 2.02638 0.00001 -0.00006 0.00023 0.00017 2.02656 R5 2.04298 -0.00002 0.00005 -0.00005 -0.00000 2.04298 R6 2.04996 0.00001 -0.00023 0.00010 -0.00013 2.04984 R7 2.04621 0.00005 -0.00002 0.00004 0.00002 2.04623 R8 1.78811 0.00011 -0.00007 0.00023 0.00016 1.78828 R9 2.25080 0.00007 -0.00019 0.00017 -0.00002 2.25078 R10 2.63212 0.00007 -0.00055 0.00042 -0.00014 2.63199 R11 2.75254 0.00000 0.00017 -0.00007 0.00010 2.75264 R12 2.61882 0.00006 -0.00038 0.00019 -0.00019 2.61862 R13 2.69734 0.00004 -0.00025 0.00037 0.00011 2.69745 R14 2.25715 0.00000 0.00002 -0.00006 -0.00004 2.25712 R15 2.61395 0.00013 0.00007 -0.00000 0.00007 2.61402 R16 2.62350 -0.00009 0.00013 0.00013 0.00027 2.62377 R17 2.51092 0.00002 -0.00002 -0.00007 -0.00009 2.51083 R18 2.88194 0.00005 -0.00015 0.00004 -0.00011 2.88183 R19 2.01784 -0.00001 -0.00001 0.00006 0.00004 2.01789 R20 2.59738 0.00006 -0.00018 0.00007 -0.00011 2.59727 R21 2.60817 -0.00004 -0.00001 -0.00014 -0.00014 2.60803 R22 2.50705 0.00004 -0.00005 0.00004 -0.00001 2.50704 R23 2.47825 0.00011 0.00005 0.00016 0.00021 2.47846 R24 2.48852 -0.00005 -0.00032 0.00005 -0.00027 2.48825 R25 2.63256 0.00000 -0.00001 0.00011 0.00010 2.63265 R26 2.02641 0.00000 0.00011 -0.00004 0.00007 2.02649 R27 2.62555 0.00002 0.00054 -0.00027 0.00027 2.62583 R28 2.85197 -0.00003 0.00055 -0.00046 0.00009 2.85206 R29 2.61583 -0.00002 -0.00007 0.00005 -0.00002 2.61581 R30 3.29525 0.00002 0.00004 -0.00005 -0.00001 3.29524 R31 2.59547 0.00007 -0.00000 0.00002 0.00001 2.59548 R32 2.02515 -0.00001 0.00002 -0.00001 0.00000 2.02516 R33 2.49170 -0.00003 -0.00004 0.00001 -0.00003 2.49167 R34 2.60189 0.00000 -0.00037 0.00010 -0.00026 2.60163 R35 2.24505 0.00012 -0.00015 0.00020 0.00005 2.24510 R36 1.88102 0.00001 -0.00016 0.00007 -0.00009 1.88093 R37 3.17997 0.00011 -0.00183 0.00055 -0.00128 3.17869 R38 3.06310 0.00009 0.00123 0.00044 0.00167 3.06477 R39 2.68212 0.00006 0.00002 0.00025 0.00027 2.68239 R40 2.68693 0.00003 -0.00008 0.00023 0.00014 2.68707 R41 2.76395 -0.00001 0.00040 0.00018 0.00058 2.76454 R42 2.79979 0.00004 -0.00028 0.00021 -0.00007 2.79972 R43 2.04583 0.00001 0.00001 0.00002 0.00003 2.04586 R44 2.03332 -0.00001 -0.00013 0.00000 -0.00012 2.03320 R45 2.04624 -0.00004 -0.00028 -0.00003 -0.00031 2.04593 R46 2.88770 0.00002 0.00004 0.00021 0.00025 2.88795 R47 2.88748 -0.00001 0.00021 -0.00023 -0.00003 2.88745 R48 2.04041 0.00000 0.00029 -0.00002 0.00026 2.04067 R49 2.05116 -0.00001 0.00000 0.00001 0.00001 2.05117 R50 2.04498 0.00002 -0.00007 0.00002 -0.00004 2.04494 R51 2.05077 -0.00002 -0.00002 -0.00005 -0.00006 2.05070 R52 2.04934 0.00002 0.00002 0.00001 0.00004 2.04938 R53 2.04947 0.00004 -0.00023 0.00021 -0.00002 2.04944 R54 2.05054 0.00000 -0.00008 -0.00002 -0.00010 2.05044 A1 1.99087 0.00001 -0.00094 0.00027 -0.00068 1.99018 A2 1.95020 -0.00004 0.00162 -0.00085 0.00076 1.95096 A3 1.90913 0.00003 -0.00123 0.00098 -0.00026 1.90887 A4 1.93376 -0.00005 0.00368 -0.00303 0.00065 1.93441 A5 1.86283 0.00004 -0.00328 0.00259 -0.00069 1.86214 A6 1.80544 0.00003 -0.00011 0.00031 0.00021 1.80565 A7 1.91863 0.00007 0.00023 -0.00008 0.00015 1.91878 A8 1.89788 -0.00000 -0.00060 0.00006 -0.00053 1.89735 A9 1.95361 -0.00010 0.00016 0.00008 0.00024 1.95386 A10 1.89089 -0.00001 0.00088 -0.00039 0.00049 1.89139 A11 1.90154 0.00001 -0.00017 0.00011 -0.00007 1.90148 A12 1.90019 0.00003 -0.00050 0.00021 -0.00028 1.89991 A13 1.94211 0.00004 -0.00147 0.00077 -0.00070 1.94141 A14 2.12541 -0.00004 -0.00013 0.00002 -0.00011 2.12529 A15 2.16933 0.00003 0.00037 -0.00023 0.00014 2.16948 A16 1.98837 0.00001 -0.00025 0.00023 -0.00002 1.98834 A17 2.17950 0.00000 0.00025 -0.00011 0.00014 2.17964 A18 2.06020 0.00000 -0.00062 0.00007 -0.00054 2.05966 A19 2.04143 -0.00000 0.00034 0.00003 0.00038 2.04180 A20 2.10556 -0.00000 -0.00002 0.00029 0.00027 2.10583 A21 2.05387 -0.00005 0.00015 -0.00018 -0.00003 2.05384 A22 2.12368 0.00005 -0.00014 -0.00011 -0.00024 2.12344 A23 1.96805 0.00007 -0.00020 -0.00018 -0.00040 1.96765 A24 2.22529 -0.00007 0.00064 -0.00014 0.00049 2.22578 A25 2.08899 -0.00000 -0.00056 0.00032 -0.00025 2.08874 A26 2.13202 0.00007 0.00010 0.00004 0.00013 2.13216 A27 2.12522 -0.00024 0.00010 -0.00005 0.00005 2.12527 A28 2.02586 0.00016 -0.00021 0.00002 -0.00020 2.02566 A29 2.11904 -0.00003 -0.00001 -0.00013 -0.00014 2.11890 A30 2.03059 0.00005 -0.00041 0.00042 0.00001 2.03060 A31 2.13335 -0.00001 0.00040 -0.00029 0.00011 2.13346 A32 2.11969 -0.00002 0.00006 -0.00001 0.00005 2.11974 A33 2.09357 0.00002 -0.00012 0.00008 -0.00004 2.09353 A34 2.06988 0.00000 0.00006 -0.00007 -0.00001 2.06987 A35 1.95685 -0.00013 0.00002 0.00015 0.00016 1.95701 A36 1.96549 0.00004 -0.00074 0.00052 -0.00022 1.96527 A37 1.92178 0.00007 0.00110 -0.00091 0.00019 1.92197 A38 1.89040 0.00004 -0.00115 0.00095 -0.00021 1.89019 A39 1.85520 0.00003 0.00001 0.00006 0.00007 1.85527 A40 1.86874 -0.00005 0.00082 -0.00081 0.00001 1.86875 A41 2.12437 0.00001 0.00062 -0.00026 0.00036 2.12472 A42 2.08806 -0.00004 -0.00009 -0.00005 -0.00014 2.08792 A43 2.07075 0.00003 -0.00053 0.00031 -0.00022 2.07054 A44 2.05665 -0.00002 -0.00071 0.00030 -0.00040 2.05624 A45 2.00005 0.00003 -0.00080 -0.00008 -0.00088 1.99917 A46 2.22609 -0.00001 0.00157 -0.00027 0.00130 2.22739 A47 2.11776 0.00002 0.00015 -0.00012 0.00003 2.11780 A48 2.13426 -0.00004 0.00132 -0.00063 0.00069 2.13495 A49 2.03056 0.00002 -0.00148 0.00074 -0.00074 2.02982 A50 2.07270 0.00000 0.00034 -0.00014 0.00020 2.07290 A51 2.11792 -0.00000 -0.00023 0.00004 -0.00019 2.11772 A52 2.09254 -0.00000 -0.00011 0.00010 -0.00001 2.09253 A53 2.12439 -0.00002 -0.00038 0.00023 -0.00016 2.12424 A54 2.08003 0.00001 0.00014 -0.00010 0.00004 2.08007 A55 2.07874 0.00001 0.00025 -0.00013 0.00011 2.07885 A56 2.03105 0.00004 0.00141 -0.00050 0.00092 2.03197 A57 2.10642 -0.00002 -0.00046 -0.00029 -0.00074 2.10568 A58 2.14189 -0.00003 -0.00079 0.00061 -0.00017 2.14172 A59 2.09075 0.00005 0.00174 -0.00045 0.00130 2.09205 A60 2.14551 -0.00014 0.00052 0.00026 0.00079 2.14630 A61 1.99510 0.00007 -0.00016 -0.00014 -0.00029 1.99481 A62 1.73079 -0.00009 -0.00225 0.00037 -0.00189 1.72890 A63 1.86904 -0.00002 -0.00024 0.00020 -0.00004 1.86900 A64 1.89766 0.00004 0.00125 -0.00014 0.00111 1.89877 A65 1.92135 0.00008 0.00157 0.00030 0.00187 1.92323 A66 1.90066 0.00001 -0.00095 0.00026 -0.00069 1.89997 A67 2.10653 -0.00003 0.00015 -0.00078 -0.00062 2.10591 A68 2.10247 -0.00004 -0.00196 0.00055 -0.00158 2.10089 A69 2.06511 -0.00008 -0.00196 -0.00033 -0.00245 2.06266 A70 2.08849 0.00012 -0.00125 0.00007 -0.00135 2.08714 A71 1.92637 0.00016 0.00106 0.00086 0.00191 1.92829 A72 1.91413 -0.00001 -0.00034 0.00056 0.00022 1.91434 A73 1.92577 -0.00016 -0.00138 -0.00104 -0.00242 1.92335 A74 1.89240 -0.00003 0.00064 -0.00013 0.00051 1.89291 A75 1.90188 0.00001 0.00061 -0.00021 0.00040 1.90229 A76 1.90278 0.00003 -0.00057 -0.00004 -0.00061 1.90218 A77 1.95331 0.00000 0.00151 0.00053 0.00204 1.95535 A78 1.92824 0.00003 0.00065 -0.00120 -0.00055 1.92769 A79 1.85326 -0.00002 -0.00023 -0.00015 -0.00038 1.85288 A80 1.95861 -0.00002 -0.00047 0.00011 -0.00037 1.95824 A81 1.88375 0.00001 -0.00085 0.00054 -0.00031 1.88344 A82 1.88155 -0.00000 -0.00074 0.00020 -0.00054 1.88101 A83 1.91553 0.00005 -0.00122 0.00053 -0.00069 1.91484 A84 1.92892 -0.00002 0.00046 0.00002 0.00049 1.92941 A85 1.95088 -0.00004 0.00079 -0.00044 0.00036 1.95124 A86 1.89024 -0.00000 -0.00044 0.00013 -0.00031 1.88993 A87 1.87706 -0.00000 -0.00003 -0.00016 -0.00019 1.87687 A88 1.89951 0.00002 0.00039 -0.00008 0.00032 1.89983 A89 1.90903 -0.00002 0.00000 -0.00007 -0.00006 1.90897 A90 1.95674 0.00002 0.00026 -0.00018 0.00008 1.95681 A91 1.94209 -0.00001 0.00013 -0.00020 -0.00007 1.94202 A92 1.87613 0.00001 -0.00037 0.00027 -0.00010 1.87602 A93 1.88524 0.00002 -0.00012 0.00029 0.00018 1.88541 A94 1.89211 -0.00002 0.00007 -0.00008 -0.00001 1.89211 D1 3.06058 0.00007 -0.00449 0.00390 -0.00059 3.05999 D2 0.99317 0.00004 -0.00535 0.00438 -0.00096 0.99221 D3 -1.10684 0.00007 -0.00445 0.00403 -0.00041 -1.10725 D4 -1.01241 -0.00003 0.00116 -0.00076 0.00039 -1.01202 D5 -3.07982 -0.00006 0.00030 -0.00028 0.00002 -3.07980 D6 1.10336 -0.00003 0.00120 -0.00063 0.00057 1.10393 D7 0.97606 0.00000 0.00120 -0.00027 0.00093 0.97699 D8 -1.09135 -0.00003 0.00035 0.00021 0.00055 -1.09079 D9 3.09183 -0.00000 0.00125 -0.00014 0.00111 3.09293 D10 0.44680 -0.00006 -0.00300 0.00117 -0.00182 0.44497 D11 -1.77193 0.00003 -0.00752 0.00467 -0.00286 -1.77479 D12 2.55728 0.00001 -0.00743 0.00438 -0.00305 2.55422 D13 1.50908 0.00003 -0.00157 0.00248 0.00090 1.50998 D14 -1.67750 0.00003 -0.00571 0.00265 -0.00306 -1.68056 D15 -2.53320 -0.00003 0.00141 -0.00029 0.00113 -2.53207 D16 0.56341 -0.00003 -0.00273 -0.00011 -0.00283 0.56058 D17 -0.54276 -0.00000 -0.00083 0.00155 0.00072 -0.54204 D18 2.55384 0.00000 -0.00497 0.00173 -0.00324 2.55060 D19 3.11718 -0.00000 0.00054 0.00048 0.00102 3.11819 D20 0.04672 0.00001 0.00082 0.00069 0.00151 0.04823 D21 -0.01118 -0.00002 0.00196 -0.00156 0.00041 -0.01077 D22 -3.08164 -0.00001 0.00225 -0.00135 0.00090 -3.08074 D23 3.12296 0.00001 -0.00166 -0.00019 -0.00184 3.12111 D24 -0.04003 -0.00001 -0.00270 -0.00014 -0.00283 -0.04286 D25 -0.03225 0.00002 -0.00313 0.00191 -0.00122 -0.03347 D26 3.08794 0.00001 -0.00417 0.00196 -0.00221 3.08574 D27 -3.07405 0.00003 0.00067 0.00000 0.00068 -3.07337 D28 0.08041 -0.00001 0.00135 -0.00026 0.00109 0.08150 D29 -0.00289 0.00002 0.00036 -0.00020 0.00016 -0.00273 D30 -3.13162 -0.00001 0.00103 -0.00047 0.00057 -3.13105 D31 -1.43646 -0.00001 -0.01629 0.00085 -0.01544 -1.45191 D32 1.69384 -0.00001 -0.01692 0.00165 -0.01526 1.67858 D33 1.77060 -0.00000 -0.01603 0.00105 -0.01498 1.75561 D34 -1.38228 -0.00000 -0.01666 0.00185 -0.01480 -1.39708 D35 2.99352 0.00002 -0.00739 0.00198 -0.00541 2.98811 D36 -0.10700 0.00002 -0.00365 0.00184 -0.00181 -0.10881 D37 -0.13507 -0.00001 -0.00671 0.00171 -0.00500 -0.14007 D38 3.04760 -0.00001 -0.00297 0.00156 -0.00140 3.04620 D39 -3.02517 -0.00002 0.00695 -0.00167 0.00527 -3.01990 D40 0.13058 0.00000 0.00851 -0.00195 0.00656 0.13714 D41 0.06867 -0.00001 0.00257 -0.00150 0.00107 0.06974 D42 -3.05876 0.00001 0.00412 -0.00178 0.00235 -3.05641 D43 0.00399 -0.00001 0.00098 -0.00046 0.00052 0.00450 D44 -3.11494 0.00000 0.00209 -0.00052 0.00156 -3.11337 D45 3.13217 -0.00003 -0.00050 -0.00020 -0.00070 3.13148 D46 0.01325 -0.00002 0.00061 -0.00026 0.00035 0.01360 D47 0.70713 -0.00002 -0.00330 -0.00001 -0.00332 0.70381 D48 -1.43020 -0.00001 -0.00124 -0.00176 -0.00300 -1.43320 D49 2.76876 -0.00002 -0.00255 -0.00044 -0.00300 2.76576 D50 -2.42112 -0.00001 -0.00184 -0.00027 -0.00211 -2.42323 D51 1.72474 0.00001 0.00022 -0.00202 -0.00180 1.72294 D52 -0.35949 -0.00000 -0.00109 -0.00071 -0.00179 -0.36128 D53 3.10877 -0.00000 0.00046 -0.00016 0.00031 3.10908 D54 -0.02851 -0.00001 0.00041 -0.00041 -0.00000 -0.02852 D55 -0.02169 -0.00000 0.00108 -0.00095 0.00013 -0.02156 D56 3.12422 -0.00001 0.00103 -0.00120 -0.00018 3.12404 D57 -3.13963 0.00000 0.00155 -0.00125 0.00030 -3.13932 D58 0.01062 -0.00000 0.00098 -0.00070 0.00028 0.01090 D59 -0.00900 0.00000 0.00094 -0.00047 0.00048 -0.00852 D60 3.14125 -0.00000 0.00037 0.00008 0.00046 -3.14148 D61 0.03698 -0.00000 -0.00235 0.00167 -0.00066 0.03631 D62 -3.13273 -0.00001 -0.00011 0.00000 -0.00016 -3.13289 D63 -3.10889 0.00000 -0.00230 0.00192 -0.00036 -3.10924 D64 0.00459 -0.00001 -0.00005 0.00025 0.00015 0.00474 D65 -0.02259 0.00000 0.00165 -0.00103 0.00062 -0.02198 D66 3.08031 0.00000 0.00172 -0.00157 0.00017 3.08048 D67 -3.13195 0.00002 -0.00076 0.00089 0.00008 -3.13186 D68 -0.02904 0.00002 -0.00069 0.00034 -0.00037 -0.02941 D69 2.35425 -0.00002 0.00812 -0.00154 0.00658 2.36083 D70 -0.69595 0.00003 0.00596 0.00043 0.00638 -0.68956 D71 -0.81870 -0.00004 0.01049 -0.00339 0.00710 -0.81160 D72 2.41429 0.00001 0.00833 -0.00143 0.00691 2.42120 D73 -0.00637 -0.00001 0.00029 -0.00032 -0.00004 -0.00641 D74 3.12695 0.00000 -0.00003 0.00006 0.00003 3.12698 D75 -3.11147 -0.00000 0.00014 0.00023 0.00036 -3.11111 D76 0.02185 0.00000 -0.00018 0.00061 0.00042 0.02228 D77 0.02275 0.00000 -0.00162 0.00109 -0.00052 0.02223 D78 -3.12749 0.00001 -0.00106 0.00055 -0.00050 -3.12799 D79 -3.11069 -0.00000 -0.00131 0.00072 -0.00059 -3.11128 D80 0.02225 0.00000 -0.00074 0.00017 -0.00057 0.02169 D81 0.28636 0.00004 -0.00050 0.00153 0.00104 0.28740 D82 3.06809 -0.00001 0.00672 0.00038 0.00710 3.07519 D83 -2.94866 -0.00001 0.00172 -0.00052 0.00120 -2.94746 D84 -0.16692 -0.00006 0.00893 -0.00167 0.00726 -0.15966 D85 3.09788 0.00005 -0.01128 0.00137 -0.00991 3.08796 D86 1.10075 0.00001 -0.01199 0.00082 -0.01117 1.08957 D87 -1.20174 0.00003 -0.01292 0.00177 -0.01115 -1.21288 D88 -0.38568 0.00000 -0.00409 0.00021 -0.00387 -0.38956 D89 -2.38282 -0.00004 -0.00480 -0.00033 -0.00513 -2.38795 D90 1.59789 -0.00001 -0.00572 0.00061 -0.00511 1.59278 D91 1.89673 0.00003 0.02632 -0.00105 0.02525 1.92198 D92 -1.49376 0.00003 0.00168 0.00030 0.00200 -1.49176 D93 -2.43027 -0.00001 0.02553 -0.00056 0.02495 -2.40533 D94 0.46243 -0.00001 0.00089 0.00079 0.00169 0.46412 D95 -0.08450 0.00002 0.02625 -0.00114 0.02509 -0.05942 D96 2.80820 0.00003 0.00160 0.00021 0.00183 2.81003 D97 2.01983 -0.00006 -0.03105 -0.00323 -0.03429 1.98555 D98 -0.06401 -0.00012 -0.03228 -0.00396 -0.03625 -0.10026 D99 -2.16031 -0.00004 -0.03049 -0.00361 -0.03412 -2.19442 D100 -0.86955 -0.00003 -0.00602 -0.00454 -0.01055 -0.88010 D101 -2.95340 -0.00009 -0.00725 -0.00527 -0.01251 -2.96590 D102 1.23349 -0.00001 -0.00546 -0.00492 -0.01038 1.22311 D103 -1.64417 0.00001 0.00659 0.00089 0.00748 -1.63669 D104 2.44285 0.00002 0.00559 0.00127 0.00686 2.44971 D105 0.40723 0.00002 0.00625 0.00174 0.00798 0.41521 D106 1.25058 -0.00001 -0.01792 0.00230 -0.01562 1.23496 D107 -0.94558 -0.00000 -0.01892 0.00268 -0.01624 -0.96183 D108 -2.98121 -0.00000 -0.01826 0.00314 -0.01512 -2.99633 D109 3.07207 -0.00000 -0.00420 0.00112 -0.00308 3.06899 D110 0.98842 -0.00002 -0.00317 0.00062 -0.00256 0.98587 D111 -1.13005 -0.00000 -0.00454 0.00100 -0.00355 -1.13360 D112 -1.03169 0.00002 -0.00253 0.00003 -0.00250 -1.03420 D113 -3.11534 -0.00000 -0.00150 -0.00048 -0.00198 -3.11732 D114 1.04937 0.00002 -0.00288 -0.00010 -0.00297 1.04640 D115 1.03902 0.00001 -0.00426 0.00068 -0.00358 1.03544 D116 -1.04462 -0.00001 -0.00323 0.00018 -0.00306 -1.04768 D117 3.12009 0.00001 -0.00460 0.00055 -0.00405 3.11604 D118 -3.01293 0.00001 0.00339 -0.00095 0.00244 -3.01049 D119 1.19094 0.00000 0.00369 -0.00112 0.00257 1.19351 D120 -0.93142 0.00001 0.00332 -0.00075 0.00257 -0.92885 D121 1.07708 0.00001 0.00125 -0.00080 0.00045 1.07754 D122 -1.00223 -0.00000 0.00155 -0.00097 0.00058 -1.00166 D123 -3.12460 0.00001 0.00119 -0.00060 0.00059 -3.12401 D124 -0.99493 0.00000 0.00305 -0.00165 0.00140 -0.99354 D125 -3.07425 -0.00001 0.00335 -0.00183 0.00152 -3.07273 D126 1.08657 0.00000 0.00299 -0.00146 0.00153 1.08810 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.096361 0.001800 NO RMS Displacement 0.021960 0.001200 NO Predicted change in Energy=-6.184051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.325526 0.681628 1.574031 2 6 0 -6.114744 1.875228 1.063084 3 8 0 -6.100423 -0.293939 2.158213 4 8 0 -1.597857 -1.394784 -1.915831 5 6 0 -2.458593 -0.960892 -1.216192 6 7 0 -2.247915 0.142633 -0.392963 7 6 0 -3.208295 0.716017 0.425026 8 8 0 -2.965059 1.705003 1.049021 9 7 0 -4.441556 0.094172 0.501414 10 6 0 -4.719316 -0.985722 -0.325894 11 6 0 -3.809325 -1.501505 -1.145197 12 1 0 -4.628412 1.009209 2.320208 13 1 0 -5.438502 2.633516 0.693671 14 1 0 -6.682436 2.295263 1.886447 15 6 0 -0.976479 0.788922 -0.450544 16 6 0 -6.097720 -1.637214 -0.360194 17 1 0 -4.028880 -2.315745 -1.800213 18 1 0 -6.799370 1.598689 0.271059 19 1 0 -6.985647 -0.274187 1.824298 20 9 0 -7.075154 -0.741844 -0.305507 21 9 0 -6.272780 -2.497996 0.613742 22 9 0 -6.260542 -2.293506 -1.490034 23 6 0 0.099403 0.320025 0.264743 24 6 0 1.352533 0.923262 0.183456 25 6 0 1.477814 2.052574 -0.616384 26 6 0 0.402816 2.550794 -1.332097 27 6 0 -0.805079 1.902514 -1.247562 28 1 0 -0.019264 -0.534387 0.901828 29 6 0 2.419140 0.269127 1.027424 30 17 0 2.967183 2.951951 -0.733062 31 1 0 0.496122 3.429438 -1.938519 32 9 0 -1.829554 2.362257 -1.938661 33 7 0 3.642370 0.074676 0.426370 34 8 0 2.166814 -0.135758 2.115486 35 1 0 3.868271 0.567232 -0.408536 36 16 0 4.973326 -0.553052 1.241194 37 7 0 6.024549 -0.609803 0.007518 38 8 0 4.628881 -1.867297 1.652266 39 8 0 5.426065 0.407295 2.187064 40 6 0 7.168038 0.301789 -0.032439 41 6 0 6.009544 -1.803287 -0.870183 42 1 0 8.094960 -0.248593 0.067394 43 1 0 7.099940 1.004382 0.779554 44 1 0 7.180157 0.845488 -0.968603 45 6 0 7.022277 -2.856726 -0.422798 46 6 0 6.207316 -1.395354 -2.329353 47 1 0 5.022430 -2.231461 -0.778484 48 1 0 6.928919 -3.741600 -1.044444 49 1 0 6.843009 -3.143499 0.605131 50 1 0 8.042751 -2.499088 -0.514197 51 1 0 6.061586 -2.259959 -2.967578 52 1 0 7.206580 -1.017351 -2.515815 53 1 0 5.492412 -0.634861 -2.625810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2336198 0.0423629 0.0404851 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.0690756449 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002724 -0.000171 0.000351 Ang= -0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35040288 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000622518 -0.000284940 -0.000393986 2 6 -0.000065418 0.000155571 0.000003962 3 8 -0.000261411 0.000013935 0.000318072 4 8 -0.000003110 0.000085598 0.000077462 5 6 -0.000075822 -0.000170587 -0.000048062 6 7 -0.000032790 0.000126107 0.000012735 7 6 0.000135450 0.000064613 -0.000044244 8 8 -0.000007190 0.000111955 0.000021489 9 7 -0.000507445 -0.000049998 0.000190512 10 6 0.000061618 0.000090153 0.000005337 11 6 -0.000008722 0.000166025 0.000024269 12 1 0.000004112 0.000071525 0.000083922 13 1 0.000022170 -0.000057919 0.000008179 14 1 0.000081714 -0.000001067 -0.000010110 15 6 0.000096311 -0.000029456 0.000039339 16 6 0.000205355 -0.000185502 -0.000063028 17 1 0.000011166 -0.000046307 -0.000044875 18 1 -0.000121701 -0.000022297 0.000009345 19 1 -0.000096378 -0.000092202 0.000006081 20 9 0.000113730 0.000108110 -0.000101651 21 9 -0.000050105 -0.000045447 -0.000045386 22 9 -0.000078473 -0.000005673 0.000034626 23 6 -0.000068290 0.000027826 -0.000107600 24 6 -0.000086673 0.000033035 0.000042759 25 6 0.000054894 -0.000073434 0.000027016 26 6 0.000018161 0.000066222 -0.000011008 27 6 -0.000019196 -0.000099622 0.000010100 28 1 0.000026049 -0.000010121 0.000040161 29 6 0.000307822 0.000090284 -0.000003066 30 17 -0.000052264 0.000035712 -0.000076724 31 1 -0.000002815 -0.000009433 -0.000004369 32 9 -0.000003913 -0.000000696 -0.000022452 33 7 -0.000329194 -0.000059088 0.000385904 34 8 -0.000036456 -0.000075608 -0.000107311 35 1 0.000075744 0.000008969 0.000029179 36 16 -0.000042248 0.000076956 -0.000512385 37 7 0.000177192 0.000109845 0.000185881 38 8 0.000047716 0.000023206 0.000014221 39 8 0.000021016 -0.000057745 -0.000008662 40 6 -0.000130685 -0.000007260 -0.000118507 41 6 -0.000051225 -0.000099297 0.000183027 42 1 0.000101592 0.000090851 -0.000094524 43 1 0.000044198 -0.000040629 0.000080471 44 1 -0.000102054 -0.000088792 0.000002667 45 6 -0.000074506 -0.000032318 0.000041526 46 6 -0.000070154 -0.000011828 -0.000011618 47 1 0.000045745 0.000043552 -0.000019796 48 1 0.000013293 0.000036540 -0.000024721 49 1 0.000030581 -0.000011971 -0.000026863 50 1 0.000018553 -0.000018270 0.000024128 51 1 -0.000014843 -0.000003828 0.000003582 52 1 0.000016071 0.000051763 0.000002101 53 1 0.000040308 0.000002979 -0.000007107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622518 RMS 0.000123756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625731 RMS 0.000103196 Search for a local minimum. Step number 32 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 DE= -6.54D-06 DEPred=-6.18D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 2.1967D+00 2.8271D-01 Trust test= 1.06D+00 RLast= 9.42D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 ITU= 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00051 0.00230 0.00233 0.00238 0.00311 Eigenvalues --- 0.00391 0.00421 0.00516 0.00641 0.00734 Eigenvalues --- 0.00864 0.00889 0.01049 0.01115 0.01183 Eigenvalues --- 0.01312 0.01377 0.01465 0.01568 0.01610 Eigenvalues --- 0.01717 0.01810 0.01956 0.02026 0.02103 Eigenvalues --- 0.02270 0.02302 0.02507 0.02646 0.02840 Eigenvalues --- 0.03619 0.04284 0.04738 0.05205 0.05289 Eigenvalues --- 0.05341 0.05425 0.05582 0.05594 0.05609 Eigenvalues --- 0.05688 0.05946 0.06011 0.06281 0.06714 Eigenvalues --- 0.07240 0.07315 0.08659 0.11203 0.11324 Eigenvalues --- 0.12261 0.12508 0.15338 0.15677 0.15722 Eigenvalues --- 0.15832 0.15897 0.15960 0.15987 0.15997 Eigenvalues --- 0.16000 0.16006 0.16012 0.16014 0.16051 Eigenvalues --- 0.16110 0.16166 0.16214 0.16704 0.17511 Eigenvalues --- 0.17915 0.18191 0.19108 0.20419 0.22475 Eigenvalues --- 0.22887 0.23014 0.23151 0.23323 0.23547 Eigenvalues --- 0.24063 0.24472 0.24579 0.24745 0.24839 Eigenvalues --- 0.24990 0.25001 0.25007 0.25123 0.25220 Eigenvalues --- 0.25750 0.25945 0.26214 0.27090 0.27793 Eigenvalues --- 0.27875 0.28122 0.28368 0.28970 0.29719 Eigenvalues --- 0.31034 0.31529 0.32561 0.32934 0.33320 Eigenvalues --- 0.33580 0.33616 0.33696 0.33739 0.33764 Eigenvalues --- 0.33778 0.33813 0.33835 0.33886 0.33931 Eigenvalues --- 0.33983 0.34031 0.34126 0.34206 0.34563 Eigenvalues --- 0.34730 0.34997 0.35321 0.36154 0.37104 Eigenvalues --- 0.37515 0.38565 0.38773 0.39234 0.39395 Eigenvalues --- 0.40247 0.41408 0.42501 0.42736 0.43814 Eigenvalues --- 0.46078 0.47446 0.49174 0.50115 0.50895 Eigenvalues --- 0.53078 0.54778 0.55051 0.57282 0.57539 Eigenvalues --- 0.59081 0.62497 0.71288 0.72778 0.88750 Eigenvalues --- 0.89511 0.92729 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.98325204D-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=F Rises=F RFO-DIIS coefs: 1.65964 -2.00000 1.65323 -0.32069 -0.14192 RFO-DIIS coefs: 0.14974 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02538974 RMS(Int)= 0.00028345 Iteration 2 RMS(Cart)= 0.00037559 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87127 -0.00006 -0.00006 0.00002 -0.00004 2.87123 R2 2.60032 0.00009 -0.00016 0.00005 -0.00011 2.60022 R3 2.85156 0.00026 0.00047 -0.00052 -0.00005 2.85150 R4 2.02656 -0.00003 -0.00007 0.00023 0.00016 2.02672 R5 2.04298 -0.00004 -0.00003 -0.00006 -0.00009 2.04289 R6 2.04984 0.00006 -0.00002 -0.00011 -0.00013 2.04971 R7 2.04623 0.00006 0.00004 0.00009 0.00012 2.04635 R8 1.78828 0.00006 0.00002 0.00027 0.00029 1.78856 R9 2.25078 0.00007 -0.00001 0.00003 0.00002 2.25080 R10 2.63199 0.00015 -0.00005 -0.00001 -0.00006 2.63193 R11 2.75264 0.00001 -0.00005 0.00008 0.00003 2.75267 R12 2.61862 0.00009 0.00008 -0.00010 -0.00001 2.61861 R13 2.69745 -0.00001 0.00005 0.00018 0.00023 2.69768 R14 2.25712 0.00002 -0.00000 -0.00008 -0.00008 2.25704 R15 2.61402 0.00019 0.00015 0.00021 0.00036 2.61438 R16 2.62377 -0.00037 -0.00012 0.00017 0.00005 2.62382 R17 2.51083 0.00004 -0.00005 -0.00005 -0.00010 2.51073 R18 2.88183 0.00004 -0.00030 0.00010 -0.00020 2.88162 R19 2.01789 -0.00002 0.00003 0.00003 0.00006 2.01795 R20 2.59727 0.00009 0.00005 0.00004 0.00009 2.59736 R21 2.60803 -0.00003 0.00033 -0.00035 -0.00002 2.60801 R22 2.50704 -0.00000 0.00017 -0.00003 0.00014 2.50718 R23 2.47846 0.00008 0.00004 0.00038 0.00042 2.47887 R24 2.48825 0.00008 -0.00011 -0.00038 -0.00049 2.48777 R25 2.63265 0.00001 -0.00017 -0.00001 -0.00017 2.63248 R26 2.02649 -0.00004 0.00004 0.00008 0.00012 2.02660 R27 2.62583 -0.00007 0.00000 0.00023 0.00023 2.62606 R28 2.85206 -0.00004 -0.00017 0.00004 -0.00013 2.85193 R29 2.61581 -0.00001 -0.00008 -0.00009 -0.00017 2.61564 R30 3.29524 0.00003 -0.00002 -0.00011 -0.00013 3.29511 R31 2.59548 0.00007 0.00005 0.00013 0.00018 2.59566 R32 2.02516 -0.00001 0.00001 -0.00001 0.00000 2.02516 R33 2.49167 -0.00002 -0.00001 -0.00006 -0.00007 2.49160 R34 2.60163 0.00010 0.00003 -0.00011 -0.00008 2.60155 R35 2.24510 0.00013 -0.00002 0.00004 0.00002 2.24512 R36 1.88093 0.00004 0.00004 -0.00003 0.00001 1.88094 R37 3.17869 0.00024 0.00017 -0.00114 -0.00097 3.17772 R38 3.06477 0.00009 -0.00014 0.00239 0.00225 3.06701 R39 2.68239 -0.00005 0.00003 0.00033 0.00036 2.68275 R40 2.68707 0.00000 -0.00001 0.00016 0.00015 2.68722 R41 2.76454 -0.00006 -0.00009 0.00063 0.00054 2.76508 R42 2.79972 0.00010 -0.00009 0.00027 0.00017 2.79989 R43 2.04586 0.00004 0.00001 0.00011 0.00012 2.04598 R44 2.03320 0.00000 -0.00001 -0.00012 -0.00013 2.03307 R45 2.04593 -0.00005 0.00001 -0.00054 -0.00054 2.04540 R46 2.88795 -0.00001 0.00001 0.00030 0.00032 2.88827 R47 2.88745 0.00001 -0.00004 0.00002 -0.00003 2.88742 R48 2.04067 -0.00005 0.00004 0.00021 0.00025 2.04093 R49 2.05117 -0.00003 -0.00001 -0.00004 -0.00005 2.05112 R50 2.04494 0.00003 -0.00001 0.00002 0.00001 2.04495 R51 2.05070 -0.00002 0.00002 -0.00012 -0.00011 2.05059 R52 2.04938 0.00002 -0.00001 0.00008 0.00007 2.04945 R53 2.04944 0.00005 0.00002 0.00004 0.00006 2.04951 R54 2.05044 0.00002 0.00002 -0.00013 -0.00011 2.05033 A1 1.99018 0.00014 -0.00023 -0.00074 -0.00098 1.98921 A2 1.95096 -0.00000 -0.00011 0.00043 0.00032 1.95128 A3 1.90887 -0.00004 0.00015 0.00023 0.00037 1.90924 A4 1.93441 -0.00033 0.00054 0.00028 0.00082 1.93523 A5 1.86214 0.00014 -0.00037 -0.00029 -0.00066 1.86148 A6 1.80565 0.00010 0.00002 0.00016 0.00018 1.80583 A7 1.91878 0.00008 0.00020 0.00057 0.00077 1.91955 A8 1.89735 0.00006 -0.00003 -0.00060 -0.00062 1.89672 A9 1.95386 -0.00017 -0.00024 -0.00025 -0.00050 1.95336 A10 1.89139 -0.00006 0.00017 0.00064 0.00081 1.89220 A11 1.90148 0.00003 -0.00000 -0.00004 -0.00004 1.90143 A12 1.89991 0.00005 -0.00009 -0.00029 -0.00038 1.89953 A13 1.94141 0.00017 -0.00014 -0.00044 -0.00059 1.94082 A14 2.12529 -0.00004 -0.00001 -0.00021 -0.00022 2.12508 A15 2.16948 0.00003 0.00005 0.00020 0.00025 2.16972 A16 1.98834 0.00001 -0.00003 0.00002 -0.00002 1.98832 A17 2.17964 -0.00001 0.00000 0.00012 0.00012 2.17976 A18 2.05966 0.00008 -0.00001 -0.00056 -0.00057 2.05909 A19 2.04180 -0.00007 -0.00001 0.00038 0.00037 2.04218 A20 2.10583 -0.00005 -0.00015 0.00038 0.00023 2.10606 A21 2.05384 -0.00014 0.00007 -0.00007 -0.00000 2.05384 A22 2.12344 0.00019 0.00008 -0.00030 -0.00023 2.12321 A23 1.96765 0.00053 0.00004 -0.00069 -0.00066 1.96699 A24 2.22578 -0.00063 0.00020 0.00073 0.00093 2.22671 A25 2.08874 0.00010 -0.00024 -0.00024 -0.00048 2.08826 A26 2.13216 0.00011 0.00025 0.00024 0.00049 2.13265 A27 2.12527 -0.00061 -0.00010 -0.00036 -0.00047 2.12481 A28 2.02566 0.00049 -0.00016 0.00010 -0.00006 2.02560 A29 2.11890 -0.00007 -0.00004 -0.00020 -0.00023 2.11867 A30 2.03060 0.00008 0.00010 0.00019 0.00029 2.03089 A31 2.13346 -0.00001 -0.00007 -0.00002 -0.00009 2.13337 A32 2.11974 0.00002 -0.00013 0.00002 -0.00011 2.11963 A33 2.09353 -0.00004 0.00013 -0.00008 0.00006 2.09358 A34 2.06987 0.00002 -0.00000 0.00006 0.00006 2.06993 A35 1.95701 -0.00029 -0.00016 -0.00017 -0.00034 1.95668 A36 1.96527 0.00006 -0.00019 0.00011 -0.00007 1.96520 A37 1.92197 0.00007 -0.00030 0.00051 0.00021 1.92218 A38 1.89019 0.00007 0.00018 -0.00021 -0.00003 1.89016 A39 1.85527 0.00014 0.00045 -0.00007 0.00038 1.85565 A40 1.86875 -0.00003 0.00008 -0.00019 -0.00012 1.86863 A41 2.12472 -0.00005 -0.00007 0.00023 0.00016 2.12489 A42 2.08792 -0.00001 -0.00005 -0.00034 -0.00039 2.08752 A43 2.07054 0.00006 0.00012 0.00011 0.00023 2.07077 A44 2.05624 0.00003 0.00011 -0.00031 -0.00020 2.05604 A45 1.99917 0.00014 0.00023 0.00012 0.00035 1.99952 A46 2.22739 -0.00017 -0.00035 0.00019 -0.00016 2.22723 A47 2.11780 0.00004 0.00006 0.00005 0.00011 2.11791 A48 2.13495 -0.00017 -0.00018 0.00016 -0.00002 2.13493 A49 2.02982 0.00013 0.00010 -0.00020 -0.00010 2.02971 A50 2.07290 -0.00003 -0.00005 0.00013 0.00009 2.07299 A51 2.11772 0.00002 0.00001 -0.00015 -0.00013 2.11759 A52 2.09253 0.00001 0.00003 0.00001 0.00005 2.09258 A53 2.12424 -0.00000 -0.00005 -0.00014 -0.00019 2.12405 A54 2.08007 -0.00001 0.00009 0.00002 0.00011 2.08018 A55 2.07885 0.00001 -0.00004 0.00012 0.00008 2.07893 A56 2.03197 -0.00010 -0.00017 0.00022 0.00006 2.03203 A57 2.10568 0.00007 0.00011 -0.00017 -0.00007 2.10562 A58 2.14172 0.00003 0.00003 -0.00005 -0.00002 2.14170 A59 2.09205 0.00001 -0.00016 0.00095 0.00081 2.09286 A60 2.14630 -0.00013 -0.00052 0.00038 -0.00012 2.14618 A61 1.99481 0.00009 0.00008 -0.00038 -0.00029 1.99452 A62 1.72890 -0.00019 -0.00021 -0.00251 -0.00272 1.72619 A63 1.86900 0.00003 -0.00030 0.00014 -0.00016 1.86884 A64 1.89877 0.00003 -0.00026 0.00156 0.00130 1.90007 A65 1.92323 0.00007 0.00010 0.00250 0.00260 1.92582 A66 1.89997 0.00008 0.00024 -0.00100 -0.00077 1.89920 A67 2.10591 -0.00004 0.00032 -0.00099 -0.00067 2.10524 A68 2.10089 -0.00008 0.00004 -0.00282 -0.00278 2.09811 A69 2.06266 -0.00002 0.00003 -0.00312 -0.00309 2.05956 A70 2.08714 0.00010 0.00017 -0.00134 -0.00118 2.08597 A71 1.92829 0.00024 -0.00011 0.00386 0.00374 1.93203 A72 1.91434 -0.00006 0.00000 -0.00002 -0.00002 1.91432 A73 1.92335 -0.00020 0.00008 -0.00421 -0.00413 1.91922 A74 1.89291 -0.00004 0.00003 0.00062 0.00065 1.89356 A75 1.90229 0.00001 0.00000 0.00071 0.00072 1.90301 A76 1.90218 0.00005 -0.00000 -0.00095 -0.00096 1.90122 A77 1.95535 -0.00001 -0.00045 0.00248 0.00203 1.95738 A78 1.92769 0.00002 0.00013 -0.00033 -0.00020 1.92749 A79 1.85288 -0.00002 0.00009 -0.00076 -0.00067 1.85222 A80 1.95824 -0.00002 0.00003 -0.00052 -0.00050 1.95774 A81 1.88344 0.00001 0.00030 -0.00036 -0.00006 1.88338 A82 1.88101 0.00002 -0.00008 -0.00065 -0.00072 1.88029 A83 1.91484 0.00006 0.00023 -0.00056 -0.00034 1.91450 A84 1.92941 -0.00002 -0.00012 0.00054 0.00042 1.92983 A85 1.95124 -0.00005 -0.00021 0.00014 -0.00006 1.95118 A86 1.88993 0.00000 0.00008 -0.00028 -0.00019 1.88973 A87 1.87687 -0.00001 0.00010 -0.00024 -0.00014 1.87673 A88 1.89983 0.00002 -0.00007 0.00036 0.00030 1.90012 A89 1.90897 0.00001 -0.00021 -0.00011 -0.00031 1.90866 A90 1.95681 0.00001 0.00013 0.00025 0.00038 1.95719 A91 1.94202 -0.00003 0.00013 -0.00020 -0.00007 1.94195 A92 1.87602 0.00000 0.00006 -0.00012 -0.00006 1.87596 A93 1.88541 0.00002 -0.00004 0.00027 0.00022 1.88564 A94 1.89211 -0.00000 -0.00007 -0.00008 -0.00015 1.89195 D1 3.05999 0.00021 -0.00018 0.00063 0.00045 3.06045 D2 0.99221 0.00019 -0.00049 -0.00011 -0.00060 0.99161 D3 -1.10725 0.00019 -0.00021 0.00081 0.00059 -1.10665 D4 -1.01202 -0.00013 0.00028 0.00077 0.00105 -1.01097 D5 -3.07980 -0.00015 -0.00003 0.00002 -0.00001 -3.07981 D6 1.10393 -0.00015 0.00025 0.00094 0.00119 1.10512 D7 0.97699 -0.00003 0.00033 0.00134 0.00167 0.97866 D8 -1.09079 -0.00005 0.00002 0.00059 0.00061 -1.09018 D9 3.09293 -0.00005 0.00030 0.00151 0.00181 3.09474 D10 0.44497 -0.00007 -0.00064 -0.00079 -0.00144 0.44353 D11 -1.77479 0.00011 -0.00076 -0.00102 -0.00178 -1.77657 D12 2.55422 0.00007 -0.00086 -0.00118 -0.00203 2.55219 D13 1.50998 -0.00002 -0.00078 0.00126 0.00048 1.51046 D14 -1.68056 0.00002 -0.00070 -0.00374 -0.00444 -1.68500 D15 -2.53207 -0.00011 -0.00074 0.00083 0.00010 -2.53198 D16 0.56058 -0.00006 -0.00066 -0.00416 -0.00482 0.55575 D17 -0.54204 -0.00003 -0.00091 0.00069 -0.00022 -0.54226 D18 2.55060 0.00001 -0.00084 -0.00430 -0.00514 2.54546 D19 3.11819 -0.00004 -0.00003 0.00051 0.00048 3.11868 D20 0.04823 -0.00003 0.00032 0.00140 0.00171 0.04994 D21 -0.01077 -0.00002 -0.00065 0.00011 -0.00054 -0.01131 D22 -3.08074 -0.00000 -0.00031 0.00100 0.00069 -3.08005 D23 3.12111 0.00004 -0.00027 -0.00118 -0.00145 3.11966 D24 -0.04286 0.00005 -0.00051 -0.00263 -0.00314 -0.04601 D25 -0.03347 0.00002 0.00037 -0.00077 -0.00041 -0.03388 D26 3.08574 0.00002 0.00013 -0.00223 -0.00210 3.08364 D27 -3.07337 0.00003 0.00032 0.00090 0.00123 -3.07214 D28 0.08150 -0.00002 0.00044 0.00100 0.00144 0.08294 D29 -0.00273 0.00002 -0.00002 -0.00001 -0.00003 -0.00276 D30 -3.13105 -0.00003 0.00010 0.00008 0.00018 -3.13087 D31 -1.45191 0.00003 0.00102 -0.01772 -0.01670 -1.46860 D32 1.67858 0.00002 0.00118 -0.01773 -0.01655 1.66203 D33 1.75561 0.00004 0.00134 -0.01689 -0.01555 1.74006 D34 -1.39708 0.00003 0.00149 -0.01690 -0.01541 -1.41249 D35 2.98811 0.00005 0.00019 -0.00598 -0.00579 2.98232 D36 -0.10881 0.00004 0.00011 -0.00145 -0.00135 -0.11016 D37 -0.14007 0.00001 0.00031 -0.00589 -0.00558 -0.14565 D38 3.04620 -0.00001 0.00023 -0.00137 -0.00114 3.04506 D39 -3.01990 -0.00009 -0.00045 0.00617 0.00572 -3.01418 D40 0.13714 -0.00008 0.00057 0.00792 0.00850 0.14564 D41 0.06974 -0.00003 -0.00036 0.00086 0.00050 0.07023 D42 -3.05641 -0.00003 0.00066 0.00261 0.00327 -3.05314 D43 0.00450 0.00001 0.00010 0.00031 0.00041 0.00491 D44 -3.11337 0.00000 0.00036 0.00184 0.00220 -3.11118 D45 3.13148 -0.00000 -0.00087 -0.00136 -0.00222 3.12926 D46 0.01360 -0.00001 -0.00061 0.00018 -0.00044 0.01317 D47 0.70381 -0.00008 0.00034 -0.00414 -0.00380 0.70001 D48 -1.43320 0.00001 0.00037 -0.00382 -0.00345 -1.43665 D49 2.76576 -0.00004 0.00060 -0.00401 -0.00340 2.76235 D50 -2.42323 -0.00007 0.00130 -0.00249 -0.00119 -2.42442 D51 1.72294 0.00001 0.00133 -0.00217 -0.00084 1.72210 D52 -0.36128 -0.00004 0.00156 -0.00236 -0.00079 -0.36207 D53 3.10908 -0.00001 -0.00007 0.00023 0.00016 3.10924 D54 -0.02852 -0.00001 0.00010 -0.00019 -0.00009 -0.02860 D55 -0.02156 -0.00001 -0.00022 0.00024 0.00002 -0.02154 D56 3.12404 -0.00000 -0.00005 -0.00018 -0.00023 3.12381 D57 -3.13932 0.00000 0.00017 0.00040 0.00057 -3.13876 D58 0.01090 0.00001 0.00061 -0.00013 0.00048 0.01139 D59 -0.00852 -0.00000 0.00032 0.00039 0.00071 -0.00782 D60 -3.14148 0.00000 0.00076 -0.00013 0.00062 -3.14086 D61 0.03631 0.00001 -0.00021 -0.00064 -0.00085 0.03546 D62 -3.13289 -0.00000 -0.00053 -0.00065 -0.00117 -3.13406 D63 -3.10924 0.00001 -0.00038 -0.00023 -0.00061 -3.10985 D64 0.00474 -0.00001 -0.00069 -0.00023 -0.00093 0.00382 D65 -0.02198 -0.00001 0.00057 0.00043 0.00100 -0.02098 D66 3.08048 0.00001 -0.00008 0.00061 0.00053 3.08101 D67 -3.13186 0.00000 0.00092 0.00043 0.00136 -3.13051 D68 -0.02941 0.00002 0.00027 0.00062 0.00089 -0.02852 D69 2.36083 -0.00001 -0.00243 0.00146 -0.00097 2.35986 D70 -0.68956 0.00001 -0.00203 0.00146 -0.00057 -0.69013 D71 -0.81160 -0.00002 -0.00277 0.00145 -0.00132 -0.81292 D72 2.42120 0.00000 -0.00237 0.00145 -0.00092 2.42028 D73 -0.00641 -0.00000 -0.00049 0.00018 -0.00031 -0.00672 D74 3.12698 0.00000 -0.00062 0.00056 -0.00006 3.12692 D75 -3.11111 -0.00001 0.00013 -0.00001 0.00013 -3.11098 D76 0.02228 -0.00001 0.00001 0.00038 0.00038 0.02266 D77 0.02223 0.00000 0.00003 -0.00060 -0.00057 0.02166 D78 -3.12799 0.00000 -0.00041 -0.00008 -0.00048 -3.12848 D79 -3.11128 0.00000 0.00016 -0.00098 -0.00082 -3.11210 D80 0.02169 -0.00000 -0.00028 -0.00045 -0.00074 0.02095 D81 0.28740 0.00003 0.00028 0.00225 0.00253 0.28993 D82 3.07519 -0.00006 -0.00156 0.00542 0.00386 3.07905 D83 -2.94746 0.00001 -0.00012 0.00224 0.00212 -2.94534 D84 -0.15966 -0.00008 -0.00196 0.00541 0.00345 -0.15622 D85 3.08796 0.00008 0.00242 -0.00792 -0.00550 3.08246 D86 1.08957 0.00007 0.00250 -0.00967 -0.00717 1.08240 D87 -1.21288 0.00009 0.00250 -0.00963 -0.00713 -1.22001 D88 -0.38956 -0.00002 0.00063 -0.00467 -0.00404 -0.39360 D89 -2.38795 -0.00003 0.00071 -0.00642 -0.00571 -2.39366 D90 1.59278 -0.00001 0.00071 -0.00638 -0.00567 1.58711 D91 1.92198 0.00001 -0.00245 0.03438 0.03192 1.95390 D92 -1.49176 0.00003 -0.00001 0.00433 0.00433 -1.48743 D93 -2.40533 -0.00003 -0.00286 0.03419 0.03132 -2.37401 D94 0.46412 -0.00001 -0.00042 0.00414 0.00373 0.46785 D95 -0.05942 0.00004 -0.00215 0.03409 0.03193 -0.02749 D96 2.81003 0.00006 0.00029 0.00404 0.00434 2.81437 D97 1.98555 -0.00007 0.00027 -0.05868 -0.05841 1.92714 D98 -0.10026 -0.00013 0.00031 -0.06184 -0.06154 -0.16180 D99 -2.19442 -0.00004 0.00025 -0.05803 -0.05778 -2.25220 D100 -0.88010 -0.00007 -0.00218 -0.02793 -0.03010 -0.91021 D101 -2.96590 -0.00013 -0.00215 -0.03109 -0.03323 -2.99914 D102 1.22311 -0.00004 -0.00220 -0.02728 -0.02947 1.19364 D103 -1.63669 0.00002 -0.00409 0.01208 0.00799 -1.62870 D104 2.44971 0.00003 -0.00389 0.01115 0.00727 2.45698 D105 0.41521 0.00002 -0.00392 0.01251 0.00860 0.42381 D106 1.23496 0.00001 -0.00169 -0.01797 -0.01966 1.21530 D107 -0.96183 0.00002 -0.00148 -0.01889 -0.02038 -0.98221 D108 -2.99633 0.00001 -0.00151 -0.01753 -0.01904 -3.01537 D109 3.06899 0.00000 0.00168 -0.00385 -0.00218 3.06681 D110 0.98587 -0.00003 0.00151 -0.00349 -0.00198 0.98388 D111 -1.13360 -0.00000 0.00182 -0.00443 -0.00261 -1.13621 D112 -1.03420 0.00001 0.00152 -0.00277 -0.00125 -1.03545 D113 -3.11732 -0.00002 0.00135 -0.00241 -0.00106 -3.11838 D114 1.04640 0.00000 0.00166 -0.00335 -0.00168 1.04472 D115 1.03544 0.00003 0.00163 -0.00411 -0.00247 1.03297 D116 -1.04768 -0.00000 0.00147 -0.00375 -0.00228 -1.04996 D117 3.11604 0.00002 0.00178 -0.00469 -0.00291 3.11313 D118 -3.01049 0.00000 0.00053 0.00468 0.00522 -3.00527 D119 1.19351 -0.00001 0.00052 0.00475 0.00527 1.19877 D120 -0.92885 0.00001 0.00043 0.00482 0.00525 -0.92360 D121 1.07754 0.00001 0.00101 0.00207 0.00308 1.08062 D122 -1.00166 0.00000 0.00099 0.00214 0.00313 -0.99853 D123 -3.12401 0.00002 0.00090 0.00221 0.00311 -3.12090 D124 -0.99354 -0.00000 0.00067 0.00324 0.00391 -0.98963 D125 -3.07273 -0.00001 0.00065 0.00330 0.00396 -3.06877 D126 1.08810 0.00001 0.00056 0.00338 0.00394 1.09204 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.124101 0.001800 NO RMS Displacement 0.025462 0.001200 NO Predicted change in Energy=-9.972186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.308381 0.658394 1.599050 2 6 0 -6.101943 1.860604 1.115829 3 8 0 -6.079024 -0.325476 2.174736 4 8 0 -1.606322 -1.370834 -1.944646 5 6 0 -2.463062 -0.945184 -1.235092 6 7 0 -2.246816 0.147448 -0.398929 7 6 0 -3.201977 0.711124 0.431807 8 8 0 -2.954913 1.692470 1.066193 9 7 0 -4.434973 0.088370 0.508562 10 6 0 -4.718017 -0.980565 -0.331139 11 6 0 -3.813663 -1.486020 -1.162942 12 1 0 -4.604161 0.972771 2.344355 13 1 0 -5.429681 2.624793 0.751479 14 1 0 -6.661153 2.266463 1.951920 15 6 0 -0.975342 0.793886 -0.456998 16 6 0 -6.097850 -1.628659 -0.367540 17 1 0 -4.038529 -2.290315 -1.828414 18 1 0 -6.795059 1.596812 0.326756 19 1 0 -6.967749 -0.297827 1.850385 20 9 0 -7.072838 -0.731964 -0.292779 21 9 0 -6.268991 -2.504283 0.594082 22 9 0 -6.268777 -2.266956 -1.506158 23 6 0 0.100113 0.326462 0.259983 24 6 0 1.353206 0.929563 0.178688 25 6 0 1.479104 2.056917 -0.624027 26 6 0 0.404638 2.553765 -1.341318 27 6 0 -0.803593 1.906017 -1.255965 28 1 0 -0.019366 -0.526733 0.898647 29 6 0 2.419037 0.278341 1.025758 30 17 0 2.968563 2.955848 -0.741977 31 1 0 0.498649 3.430898 -1.949815 32 9 0 -1.827737 2.364786 -1.948135 33 7 0 3.642663 0.081492 0.426389 34 8 0 2.165673 -0.122909 2.114936 35 1 0 3.870869 0.572242 -0.408961 36 16 0 4.970848 -0.548373 1.243029 37 7 0 6.018720 -0.613984 0.005381 38 8 0 4.619613 -1.858450 1.662246 39 8 0 5.431260 0.413963 2.183275 40 6 0 7.186567 0.267257 -0.018129 41 6 0 5.989009 -1.809988 -0.868661 42 1 0 8.096907 -0.299845 0.129792 43 1 0 7.106632 0.995858 0.769407 44 1 0 7.241924 0.782133 -0.968592 45 6 0 6.985368 -2.877852 -0.418141 46 6 0 6.194418 -1.409045 -2.328698 47 1 0 4.995384 -2.223343 -0.777717 48 1 0 6.877726 -3.762929 -1.037135 49 1 0 6.802153 -3.158970 0.610661 50 1 0 8.011227 -2.536638 -0.511347 51 1 0 6.032834 -2.272479 -2.964749 52 1 0 7.200428 -1.049857 -2.516256 53 1 0 5.493668 -0.636234 -2.626884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2327811 0.0424026 0.0405625 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4204.1982926481 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001188 -0.000241 0.000405 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35042181 A.U. after 12 cycles NFock= 12 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 0.000821814 -0.000317027 -0.000457591 2 6 -0.000173010 0.000100777 0.000069959 3 8 -0.000460567 -0.000144749 0.000559940 4 8 0.000040519 0.000077875 0.000179397 5 6 -0.000213106 -0.000207193 -0.000283756 6 7 0.000028355 0.000203959 0.000089947 7 6 0.000147861 0.000007944 0.000077166 8 8 -0.000016742 0.000170125 -0.000017083 9 7 -0.000669638 0.000196450 0.000039468 10 6 0.000216104 -0.000066592 0.000128347 11 6 0.000041268 0.000274671 0.000088640 12 1 0.000024706 0.000139354 0.000182346 13 1 0.000046325 -0.000059082 -0.000040881 14 1 0.000183214 0.000037900 -0.000010761 15 6 0.000125513 -0.000068363 0.000025757 16 6 0.000400652 -0.000364984 -0.000371797 17 1 0.000010653 -0.000034929 -0.000094517 18 1 -0.000116289 0.000017471 -0.000004384 19 1 -0.000208930 -0.000020972 -0.000080756 20 9 0.000022319 0.000158481 -0.000222735 21 9 0.000029981 0.000002538 0.000059731 22 9 -0.000204306 -0.000025982 0.000205933 23 6 -0.000122643 -0.000062814 -0.000138510 24 6 0.000025700 0.000123309 0.000169041 25 6 0.000075290 -0.000090944 -0.000072762 26 6 -0.000018608 -0.000000171 0.000072560 27 6 -0.000050591 -0.000062404 -0.000087856 28 1 0.000058493 0.000021066 0.000037012 29 6 0.000260397 -0.000082744 -0.000051921 30 17 -0.000070977 0.000052853 -0.000104676 31 1 0.000007767 -0.000020550 -0.000003438 32 9 0.000000967 -0.000033994 -0.000009227 33 7 -0.000418269 -0.000023447 0.000413060 34 8 0.000002766 -0.000058062 -0.000051534 35 1 0.000123005 0.000028321 0.000020163 36 16 -0.000060167 0.000086693 -0.000609281 37 7 0.000239561 0.000008845 0.000218772 38 8 0.000116801 0.000172870 0.000058430 39 8 -0.000029731 -0.000084083 -0.000000493 40 6 -0.000171202 -0.000036699 -0.000061780 41 6 -0.000121300 -0.000107404 0.000186091 42 1 0.000100702 0.000128733 -0.000154520 43 1 0.000053893 -0.000056981 0.000078763 44 1 -0.000125416 -0.000085722 -0.000021856 45 6 -0.000007884 -0.000074631 0.000036639 46 6 -0.000085118 0.000039351 0.000015257 47 1 0.000052196 0.000080338 -0.000047646 48 1 0.000018676 0.000028811 -0.000011805 49 1 0.000021934 0.000006573 -0.000026841 50 1 0.000008775 0.000006898 0.000031955 51 1 -0.000002494 0.000028523 0.000011204 52 1 -0.000012252 0.000012137 -0.000017170 53 1 0.000053032 -0.000022343 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821814 RMS 0.000171497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188496 RMS 0.000161824 Search for a local minimum. Step number 33 out of a maximum of 284 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 25 26 27 28 29 30 31 32 33 DE= -1.89D-05 DEPred=-9.97D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.1967D+00 4.2190D-01 Trust test= 1.90D+00 RLast= 1.41D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 ITU= 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00000 0.00230 0.00233 0.00240 0.00321 Eigenvalues --- 0.00397 0.00408 0.00528 0.00644 0.00787 Eigenvalues --- 0.00844 0.00943 0.01007 0.01161 0.01182 Eigenvalues --- 0.01316 0.01362 0.01456 0.01574 0.01613 Eigenvalues --- 0.01713 0.01826 0.01967 0.02042 0.02103 Eigenvalues --- 0.02275 0.02310 0.02522 0.02725 0.02839 Eigenvalues --- 0.03619 0.04300 0.04741 0.05246 0.05294 Eigenvalues --- 0.05345 0.05447 0.05592 0.05602 0.05621 Eigenvalues --- 0.05708 0.05962 0.06121 0.06360 0.07064 Eigenvalues --- 0.07221 0.07383 0.08772 0.11257 0.11356 Eigenvalues --- 0.12335 0.12480 0.15354 0.15677 0.15705 Eigenvalues --- 0.15824 0.15903 0.15970 0.15989 0.15998 Eigenvalues --- 0.16002 0.16009 0.16014 0.16043 0.16082 Eigenvalues --- 0.16142 0.16193 0.16306 0.16550 0.17550 Eigenvalues --- 0.17916 0.18191 0.19114 0.20392 0.22447 Eigenvalues --- 0.22893 0.23166 0.23237 0.23273 0.23742 Eigenvalues --- 0.24063 0.24488 0.24720 0.24728 0.24926 Eigenvalues --- 0.24995 0.25000 0.25029 0.25231 0.25235 Eigenvalues --- 0.25877 0.25984 0.26937 0.27634 0.27873 Eigenvalues --- 0.28068 0.28208 0.28858 0.29510 0.30885 Eigenvalues --- 0.31402 0.31973 0.32651 0.32961 0.33387 Eigenvalues --- 0.33577 0.33601 0.33700 0.33747 0.33763 Eigenvalues --- 0.33780 0.33830 0.33832 0.33894 0.33961 Eigenvalues --- 0.33976 0.34054 0.34144 0.34315 0.34528 Eigenvalues --- 0.34741 0.35053 0.35909 0.36443 0.37210 Eigenvalues --- 0.37596 0.38568 0.39208 0.39326 0.39855 Eigenvalues --- 0.40315 0.41916 0.42568 0.43097 0.44018 Eigenvalues --- 0.47305 0.48000 0.49321 0.50220 0.52708 Eigenvalues --- 0.54753 0.55051 0.56669 0.57515 0.59009 Eigenvalues --- 0.62109 0.62647 0.71282 0.74243 0.88751 Eigenvalues --- 0.89569 0.93020 20.51269 Eigenvalue 1 is 5.06D-07 Eigenvector: D98 D97 D99 D101 D91 1 -0.43750 -0.41525 -0.41087 -0.23689 0.22642 D95 D93 D100 D102 D107 1 0.22641 0.22218 -0.21464 -0.21026 -0.14528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.03438794D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. 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=F Rises=F En-DIIS coefs: 0.85072 0.00000 0.00000 0.00000 0.14928 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10336528 RMS(Int)= 0.00878725 Iteration 2 RMS(Cart)= 0.01836991 RMS(Int)= 0.00039135 Iteration 3 RMS(Cart)= 0.00036557 RMS(Int)= 0.00023435 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87123 -0.00005 -0.00004 -0.00032 -0.00036 2.87088 R2 2.60022 0.00024 -0.00007 -0.00074 -0.00082 2.59940 R3 2.85150 0.00017 0.00045 0.00092 0.00138 2.85288 R4 2.02672 -0.00007 -0.00007 0.00078 0.00071 2.02742 R5 2.04289 -0.00004 0.00000 -0.00053 -0.00053 2.04236 R6 2.04971 0.00011 0.00006 -0.00057 -0.00051 2.04919 R7 2.04635 0.00003 -0.00001 0.00073 0.00072 2.04707 R8 1.78856 -0.00006 -0.00007 0.00165 0.00157 1.79014 R9 2.25080 0.00006 0.00001 0.00017 0.00018 2.25098 R10 2.63193 0.00020 0.00006 -0.00013 -0.00008 2.63185 R11 2.75267 0.00001 -0.00004 0.00008 0.00004 2.75271 R12 2.61861 0.00005 0.00008 0.00017 0.00024 2.61885 R13 2.69768 -0.00011 -0.00006 0.00126 0.00120 2.69888 R14 2.25704 0.00004 0.00002 -0.00042 -0.00040 2.25663 R15 2.61438 0.00011 -0.00005 0.00221 0.00217 2.61655 R16 2.62382 -0.00058 -0.00010 0.00006 -0.00003 2.62379 R17 2.51073 0.00008 0.00005 -0.00046 -0.00040 2.51033 R18 2.88162 0.00008 0.00011 -0.00088 -0.00078 2.88085 R19 2.01795 -0.00004 -0.00003 0.00032 0.00029 2.01824 R20 2.59736 0.00006 0.00003 0.00063 0.00066 2.59802 R21 2.60801 -0.00010 0.00001 -0.00002 -0.00001 2.60800 R22 2.50718 -0.00015 -0.00001 0.00083 0.00082 2.50800 R23 2.47887 -0.00006 -0.00011 0.00233 0.00222 2.48110 R24 2.48777 0.00029 0.00012 -0.00261 -0.00249 2.48528 R25 2.63248 0.00003 0.00000 -0.00100 -0.00099 2.63148 R26 2.02660 -0.00007 -0.00004 0.00058 0.00054 2.02714 R27 2.62606 -0.00015 -0.00013 0.00118 0.00104 2.62710 R28 2.85193 -0.00002 -0.00004 -0.00084 -0.00087 2.85106 R29 2.61564 0.00004 0.00003 -0.00097 -0.00095 2.61470 R30 3.29511 0.00004 0.00003 -0.00057 -0.00054 3.29457 R31 2.59566 0.00002 -0.00002 0.00107 0.00105 2.59672 R32 2.02516 -0.00001 -0.00000 -0.00001 -0.00001 2.02514 R33 2.49160 0.00001 0.00001 -0.00041 -0.00040 2.49120 R34 2.60155 0.00024 0.00009 -0.00027 -0.00017 2.60138 R35 2.24512 0.00008 -0.00001 0.00021 0.00020 2.24532 R36 1.88094 0.00005 0.00003 0.00012 0.00015 1.88109 R37 3.17772 0.00030 0.00060 -0.00405 -0.00345 3.17427 R38 3.06701 0.00006 -0.00086 0.01132 0.01046 3.07747 R39 2.68275 -0.00021 -0.00014 0.00185 0.00171 2.68446 R40 2.68722 -0.00005 -0.00007 0.00074 0.00067 2.68789 R41 2.76508 -0.00008 -0.00027 0.00251 0.00224 2.76732 R42 2.79989 0.00013 0.00002 0.00108 0.00109 2.80099 R43 2.04598 0.00010 -0.00002 0.00067 0.00065 2.04662 R44 2.03307 0.00002 0.00005 -0.00062 -0.00057 2.03250 R45 2.04540 -0.00007 0.00016 -0.00282 -0.00266 2.04274 R46 2.88827 -0.00006 -0.00012 0.00162 0.00150 2.88977 R47 2.88742 0.00004 0.00001 -0.00016 -0.00015 2.88727 R48 2.04093 -0.00009 -0.00011 0.00124 0.00113 2.04205 R49 2.05112 -0.00003 0.00000 -0.00031 -0.00031 2.05081 R50 2.04495 0.00002 0.00002 0.00014 0.00016 2.04511 R51 2.05059 0.00000 0.00003 -0.00058 -0.00055 2.05005 R52 2.04945 0.00000 -0.00002 0.00037 0.00036 2.04981 R53 2.04951 0.00001 0.00001 0.00043 0.00044 2.04994 R54 2.05033 0.00004 0.00005 -0.00050 -0.00045 2.04988 A1 1.98921 0.00031 0.00032 -0.00503 -0.00471 1.98450 A2 1.95128 0.00008 -0.00036 0.00092 0.00057 1.95185 A3 1.90924 -0.00015 0.00012 0.00263 0.00275 1.91199 A4 1.93523 -0.00066 -0.00029 0.00358 0.00330 1.93853 A5 1.86148 0.00025 0.00032 -0.00261 -0.00229 1.85918 A6 1.80583 0.00017 -0.00012 0.00094 0.00082 1.80665 A7 1.91955 0.00003 -0.00008 0.00458 0.00450 1.92405 A8 1.89672 0.00015 0.00024 -0.00305 -0.00282 1.89390 A9 1.95336 -0.00017 -0.00009 -0.00347 -0.00357 1.94979 A10 1.89220 -0.00011 -0.00023 0.00424 0.00400 1.89620 A11 1.90143 0.00005 0.00003 -0.00016 -0.00013 1.90130 A12 1.89953 0.00005 0.00013 -0.00195 -0.00184 1.89770 A13 1.94082 0.00028 0.00032 -0.00263 -0.00231 1.93851 A14 2.12508 -0.00002 0.00006 -0.00124 -0.00118 2.12389 A15 2.16972 0.00001 -0.00007 0.00137 0.00129 2.17101 A16 1.98832 0.00000 0.00001 -0.00007 -0.00006 1.98826 A17 2.17976 -0.00000 -0.00006 0.00061 0.00054 2.18030 A18 2.05909 0.00015 0.00027 -0.00278 -0.00252 2.05657 A19 2.04218 -0.00014 -0.00019 0.00176 0.00157 2.04374 A20 2.10606 -0.00008 -0.00012 0.00103 0.00089 2.10695 A21 2.05384 -0.00022 0.00001 -0.00003 -0.00000 2.05384 A22 2.12321 0.00030 0.00012 -0.00101 -0.00090 2.12231 A23 1.96699 0.00093 0.00014 -0.00350 -0.00343 1.96356 A24 2.22671 -0.00119 -0.00021 0.00502 0.00473 2.23145 A25 2.08826 0.00027 0.00014 -0.00260 -0.00249 2.08577 A26 2.13265 0.00006 -0.00009 0.00276 0.00268 2.13532 A27 2.12481 -0.00084 -0.00003 -0.00289 -0.00296 2.12184 A28 2.02560 0.00079 0.00013 -0.00009 -0.00000 2.02560 A29 2.11867 -0.00009 0.00007 -0.00121 -0.00114 2.11753 A30 2.03089 0.00008 -0.00003 0.00178 0.00174 2.03262 A31 2.13337 0.00001 -0.00003 -0.00076 -0.00081 2.13255 A32 2.11963 0.00008 -0.00001 -0.00076 -0.00077 2.11886 A33 2.09358 -0.00011 0.00001 0.00044 0.00044 2.09402 A34 2.06993 0.00003 0.00000 0.00033 0.00033 2.07025 A35 1.95668 -0.00033 -0.00007 -0.00215 -0.00222 1.95446 A36 1.96520 0.00008 0.00013 -0.00011 0.00002 1.96522 A37 1.92218 0.00012 0.00003 0.00101 0.00103 1.92322 A38 1.89016 0.00002 0.00003 0.00022 0.00025 1.89041 A39 1.85565 0.00015 -0.00013 0.00207 0.00194 1.85759 A40 1.86863 -0.00002 -0.00001 -0.00086 -0.00087 1.86776 A41 2.12489 -0.00010 -0.00014 0.00078 0.00064 2.12553 A42 2.08752 0.00004 0.00007 -0.00226 -0.00218 2.08534 A43 2.07077 0.00006 0.00006 0.00148 0.00155 2.07232 A44 2.05604 0.00008 0.00015 -0.00102 -0.00088 2.05516 A45 1.99952 0.00010 0.00027 0.00235 0.00262 2.00214 A46 2.22723 -0.00018 -0.00043 -0.00140 -0.00183 2.22540 A47 2.11791 0.00001 -0.00002 0.00068 0.00066 2.11857 A48 2.13493 -0.00021 -0.00026 -0.00049 -0.00074 2.13419 A49 2.02971 0.00020 0.00028 -0.00026 0.00002 2.02973 A50 2.07299 -0.00006 -0.00007 0.00040 0.00032 2.07331 A51 2.11759 0.00004 0.00008 -0.00064 -0.00056 2.11703 A52 2.09258 0.00001 -0.00000 0.00025 0.00025 2.09282 A53 2.12405 0.00004 0.00007 -0.00102 -0.00095 2.12310 A54 2.08018 -0.00006 -0.00003 0.00067 0.00063 2.08081 A55 2.07893 0.00002 -0.00004 0.00036 0.00032 2.07925 A56 2.03203 -0.00019 -0.00031 0.00021 -0.00010 2.03193 A57 2.10562 0.00008 0.00025 -0.00016 0.00009 2.10570 A58 2.14170 0.00011 0.00005 -0.00031 -0.00027 2.14143 A59 2.09286 -0.00006 -0.00057 0.00348 0.00292 2.09578 A60 2.14618 -0.00001 -0.00035 -0.00211 -0.00245 2.14373 A61 1.99452 0.00003 0.00014 -0.00134 -0.00120 1.99333 A62 1.72619 -0.00018 0.00097 -0.01387 -0.01289 1.71329 A63 1.86884 0.00009 0.00001 -0.00095 -0.00090 1.86794 A64 1.90007 0.00002 -0.00053 0.00649 0.00593 1.90600 A65 1.92582 -0.00001 -0.00094 0.01314 0.01220 1.93802 A66 1.89920 0.00010 0.00032 -0.00381 -0.00348 1.89572 A67 2.10524 -0.00005 0.00031 -0.00321 -0.00291 2.10233 A68 2.09811 -0.00010 0.00085 -0.01454 -0.01581 2.08230 A69 2.05956 0.00003 0.00111 -0.01569 -0.01669 2.04288 A70 2.08597 0.00007 0.00063 -0.00520 -0.00690 2.07906 A71 1.93203 0.00028 -0.00104 0.02003 0.01899 1.95103 A72 1.91432 -0.00010 -0.00008 -0.00041 -0.00060 1.91373 A73 1.91922 -0.00018 0.00126 -0.02170 -0.02046 1.89877 A74 1.89356 -0.00006 -0.00024 0.00328 0.00295 1.89651 A75 1.90301 -0.00000 -0.00021 0.00378 0.00365 1.90666 A76 1.90122 0.00007 0.00031 -0.00497 -0.00479 1.89643 A77 1.95738 -0.00002 -0.00096 0.00949 0.00853 1.96591 A78 1.92749 0.00003 0.00024 -0.00037 -0.00013 1.92736 A79 1.85222 -0.00003 0.00020 -0.00356 -0.00336 1.84886 A80 1.95774 -0.00003 0.00020 -0.00253 -0.00234 1.95540 A81 1.88338 0.00001 0.00013 0.00003 0.00016 1.88354 A82 1.88029 0.00003 0.00023 -0.00369 -0.00346 1.87683 A83 1.91450 0.00003 0.00035 -0.00101 -0.00066 1.91384 A84 1.92983 0.00001 -0.00025 0.00182 0.00157 1.93140 A85 1.95118 -0.00005 -0.00017 -0.00093 -0.00110 1.95007 A86 1.88973 0.00001 0.00015 -0.00072 -0.00057 1.88916 A87 1.87673 -0.00000 0.00010 -0.00059 -0.00049 1.87624 A88 1.90012 0.00001 -0.00016 0.00137 0.00121 1.90134 A89 1.90866 0.00005 0.00004 -0.00183 -0.00179 1.90686 A90 1.95719 -0.00002 -0.00005 0.00217 0.00212 1.95931 A91 1.94195 -0.00005 0.00003 -0.00030 -0.00027 1.94168 A92 1.87596 -0.00002 0.00006 -0.00021 -0.00015 1.87581 A93 1.88564 0.00001 -0.00008 0.00114 0.00105 1.88669 A94 1.89195 0.00003 -0.00000 -0.00097 -0.00097 1.89098 D1 3.06045 0.00033 0.00026 0.00390 0.00416 3.06460 D2 0.99161 0.00036 0.00044 -0.00208 -0.00164 0.98997 D3 -1.10665 0.00031 0.00018 0.00454 0.00471 -1.10194 D4 -1.01097 -0.00024 -0.00017 0.00543 0.00526 -1.00571 D5 -3.07981 -0.00021 0.00001 -0.00055 -0.00054 -3.08034 D6 1.10512 -0.00027 -0.00025 0.00607 0.00581 1.11093 D7 0.97866 -0.00008 -0.00044 0.00865 0.00821 0.98687 D8 -1.09018 -0.00005 -0.00026 0.00267 0.00242 -1.08777 D9 3.09474 -0.00011 -0.00052 0.00929 0.00876 3.10351 D10 0.44353 -0.00004 0.00123 -0.01082 -0.00960 0.43393 D11 -1.77657 0.00015 0.00169 -0.01101 -0.00932 -1.78589 D12 2.55219 0.00014 0.00180 -0.01243 -0.01063 2.54157 D13 1.51046 -0.00010 -0.00026 0.00202 0.00177 1.51223 D14 -1.68500 -0.00002 0.00158 -0.02173 -0.02017 -1.70517 D15 -2.53198 -0.00015 -0.00034 -0.00109 -0.00143 -2.53340 D16 0.55575 -0.00007 0.00149 -0.02484 -0.02336 0.53239 D17 -0.54226 -0.00006 -0.00017 -0.00206 -0.00222 -0.54448 D18 2.54546 0.00002 0.00167 -0.02581 -0.02415 2.52131 D19 3.11868 -0.00009 -0.00042 0.00118 0.00074 3.11942 D20 0.04994 -0.00007 -0.00068 0.00810 0.00742 0.05736 D21 -0.01131 -0.00001 -0.00022 -0.00414 -0.00436 -0.01567 D22 -3.08005 0.00001 -0.00048 0.00279 0.00232 -3.07773 D23 3.11966 0.00008 0.00083 -0.00609 -0.00527 3.11439 D24 -0.04601 0.00012 0.00133 -0.01495 -0.01363 -0.05964 D25 -0.03388 -0.00000 0.00063 -0.00064 -0.00003 -0.03391 D26 3.08364 0.00004 0.00113 -0.00950 -0.00839 3.07525 D27 -3.07214 0.00001 -0.00027 0.00697 0.00672 -3.06542 D28 0.08294 -0.00003 -0.00052 0.00751 0.00701 0.08994 D29 -0.00276 0.00001 -0.00000 -0.00007 -0.00006 -0.00283 D30 -3.13087 -0.00003 -0.00025 0.00047 0.00022 -3.13065 D31 -1.46860 0.00006 0.00738 -0.08019 -0.07281 -1.54141 D32 1.66203 0.00006 0.00728 -0.07967 -0.07239 1.58964 D33 1.74006 0.00007 0.00714 -0.07378 -0.06664 1.67342 D34 -1.41249 0.00007 0.00704 -0.07326 -0.06621 -1.47871 D35 2.98232 0.00006 0.00255 -0.02717 -0.02456 2.95776 D36 -0.11016 0.00004 0.00089 -0.00579 -0.00492 -0.11508 D37 -0.14565 0.00002 0.00230 -0.02664 -0.02429 -0.16994 D38 3.04506 0.00000 0.00064 -0.00526 -0.00465 3.04042 D39 -3.01418 -0.00014 -0.00246 0.02671 0.02428 -2.98990 D40 0.14564 -0.00019 -0.00322 0.04175 0.03855 0.18419 D41 0.07023 -0.00004 -0.00051 0.00150 0.00098 0.07122 D42 -3.05314 -0.00009 -0.00127 0.01654 0.01526 -3.03788 D43 0.00491 0.00003 -0.00028 0.00179 0.00153 0.00644 D44 -3.11118 -0.00001 -0.00081 0.01115 0.01034 -3.10084 D45 3.12926 0.00006 0.00044 -0.01247 -0.01204 3.11722 D46 0.01317 0.00002 -0.00009 -0.00312 -0.00323 0.00994 D47 0.70001 -0.00011 0.00162 -0.01791 -0.01627 0.68374 D48 -1.43665 0.00005 0.00153 -0.01650 -0.01496 -1.45161 D49 2.76235 -0.00006 0.00144 -0.01602 -0.01457 2.74778 D50 -2.42442 -0.00015 0.00091 -0.00377 -0.00288 -2.42730 D51 1.72210 0.00001 0.00081 -0.00236 -0.00156 1.72054 D52 -0.36207 -0.00010 0.00072 -0.00188 -0.00118 -0.36325 D53 3.10924 -0.00002 -0.00015 0.00060 0.00045 3.10969 D54 -0.02860 -0.00001 -0.00003 -0.00066 -0.00068 -0.02929 D55 -0.02154 -0.00001 -0.00005 0.00008 0.00003 -0.02150 D56 3.12381 -0.00000 0.00007 -0.00117 -0.00110 3.12270 D57 -3.13876 -0.00000 -0.00014 0.00305 0.00291 -3.13585 D58 0.01139 0.00001 -0.00021 0.00236 0.00215 0.01353 D59 -0.00782 -0.00001 -0.00023 0.00355 0.00332 -0.00450 D60 -3.14086 0.00001 -0.00031 0.00286 0.00255 -3.13831 D61 0.03546 0.00003 0.00032 -0.00434 -0.00402 0.03144 D62 -3.13406 0.00003 0.00011 -0.00689 -0.00678 -3.14084 D63 -3.10985 0.00002 0.00020 -0.00310 -0.00290 -3.11275 D64 0.00382 0.00002 -0.00001 -0.00565 -0.00566 -0.00185 D65 -0.02098 -0.00003 -0.00032 0.00517 0.00485 -0.01613 D66 3.08101 0.00002 -0.00012 0.00303 0.00291 3.08391 D67 -3.13051 -0.00004 -0.00009 0.00802 0.00793 -3.12257 D68 -0.02852 0.00002 0.00011 0.00588 0.00599 -0.02253 D69 2.35986 0.00002 -0.00239 -0.00808 -0.01047 2.34939 D70 -0.69013 -0.00000 -0.00226 -0.00493 -0.00718 -0.69731 D71 -0.81292 0.00002 -0.00262 -0.01091 -0.01353 -0.82645 D72 2.42028 0.00000 -0.00248 -0.00775 -0.01024 2.41004 D73 -0.00672 0.00001 0.00005 -0.00175 -0.00170 -0.00842 D74 3.12692 0.00001 0.00002 -0.00015 -0.00013 3.12679 D75 -3.11098 -0.00003 -0.00013 0.00028 0.00015 -3.11083 D76 0.02266 -0.00003 -0.00015 0.00187 0.00172 0.02438 D77 0.02166 0.00001 0.00024 -0.00274 -0.00251 0.01915 D78 -3.12848 -0.00001 0.00031 -0.00205 -0.00174 -3.13022 D79 -3.11210 0.00001 0.00026 -0.00431 -0.00405 -3.11615 D80 0.02095 -0.00000 0.00033 -0.00362 -0.00329 0.01766 D81 0.28993 0.00003 -0.00048 0.01450 0.01403 0.30396 D82 3.07905 -0.00010 -0.00304 0.01437 0.01133 3.09037 D83 -2.94534 0.00005 -0.00060 0.01128 0.01068 -2.93465 D84 -0.15622 -0.00008 -0.00317 0.01116 0.00798 -0.14823 D85 3.08246 0.00007 0.00435 -0.02043 -0.01606 3.06641 D86 1.08240 0.00012 0.00498 -0.02880 -0.02383 1.05857 D87 -1.22001 0.00010 0.00496 -0.02867 -0.02372 -1.24373 D88 -0.39360 -0.00007 0.00179 -0.01964 -0.01783 -0.41143 D89 -2.39366 -0.00001 0.00241 -0.02801 -0.02560 -2.41926 D90 1.58711 -0.00003 0.00240 -0.02788 -0.02549 1.56162 D91 1.95390 0.00001 -0.01223 0.15428 0.14179 2.09569 D92 -1.48743 0.00000 -0.00112 0.02268 0.02190 -1.46553 D93 -2.37401 0.00002 -0.01208 0.15099 0.13859 -2.23542 D94 0.46785 0.00001 -0.00097 0.01939 0.01870 0.48654 D95 -0.02749 0.00003 -0.01217 0.15443 0.14195 0.11446 D96 2.81437 0.00003 -0.00106 0.02284 0.02206 2.83643 D97 1.92714 -0.00011 0.01807 -0.29478 -0.27666 1.65048 D98 -0.16180 -0.00015 0.01906 -0.31114 -0.29208 -0.45388 D99 -2.25220 -0.00006 0.01795 -0.29131 -0.27346 -2.52567 D100 -0.91021 -0.00010 0.00673 -0.15938 -0.15257 -1.06277 D101 -2.99914 -0.00014 0.00772 -0.17574 -0.16799 3.11606 D102 1.19364 -0.00005 0.00661 -0.15591 -0.14937 1.04427 D103 -1.62870 0.00002 -0.00333 0.03782 0.03450 -1.59421 D104 2.45698 0.00005 -0.00306 0.03427 0.03120 2.48818 D105 0.42381 0.00002 -0.00357 0.04080 0.03723 0.46104 D106 1.21530 -0.00001 0.00773 -0.09447 -0.08673 1.12857 D107 -0.98221 0.00002 0.00800 -0.09802 -0.09002 -1.07223 D108 -3.01537 -0.00002 0.00749 -0.09148 -0.08400 -3.09937 D109 3.06681 -0.00000 0.00162 -0.00784 -0.00622 3.06059 D110 0.98388 -0.00003 0.00137 -0.00744 -0.00607 0.97781 D111 -1.13621 -0.00002 0.00186 -0.00982 -0.00796 -1.14417 D112 -1.03545 0.00000 0.00135 -0.00288 -0.00153 -1.03698 D113 -3.11838 -0.00003 0.00110 -0.00249 -0.00139 -3.11976 D114 1.04472 -0.00001 0.00159 -0.00487 -0.00328 1.04144 D115 1.03297 0.00003 0.00184 -0.00888 -0.00705 1.02592 D116 -1.04996 0.00000 0.00159 -0.00849 -0.00690 -1.05686 D117 3.11313 0.00001 0.00208 -0.01087 -0.00880 3.10434 D118 -3.00527 -0.00001 -0.00126 0.02654 0.02527 -2.98000 D119 1.19877 -0.00001 -0.00133 0.02664 0.02531 1.22408 D120 -0.92360 0.00001 -0.00132 0.02658 0.02526 -0.89834 D121 1.08062 0.00001 -0.00033 0.01622 0.01589 1.09651 D122 -0.99853 0.00001 -0.00040 0.01632 0.01593 -0.98260 D123 -3.12090 0.00003 -0.00039 0.01626 0.01588 -3.10503 D124 -0.98963 -0.00001 -0.00076 0.02002 0.01925 -0.97037 D125 -3.06877 -0.00001 -0.00083 0.02012 0.01929 -3.04948 D126 1.09204 0.00001 -0.00082 0.02006 0.01924 1.11128 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.547662 0.001800 NO RMS Displacement 0.114165 0.001200 NO Predicted change in Energy=-9.102171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.230323 0.543036 1.707625 2 6 0 -6.038428 1.779717 1.353274 3 8 0 -5.985059 -0.477616 2.237495 4 8 0 -1.645652 -1.249056 -2.074913 5 6 0 -2.483799 -0.866168 -1.320072 6 7 0 -2.241532 0.170867 -0.422562 7 6 0 -3.172769 0.685198 0.465584 8 8 0 -2.907961 1.627829 1.149207 9 7 0 -4.404992 0.058126 0.540226 10 6 0 -4.711626 -0.956078 -0.357083 11 6 0 -3.833320 -1.409310 -1.244680 12 1 0 -4.494969 0.794479 2.447267 13 1 0 -5.383387 2.570401 1.015921 14 1 0 -6.559540 2.116942 2.242440 15 6 0 -0.969986 0.818660 -0.479575 16 6 0 -6.098737 -1.586651 -0.405421 17 1 0 -4.083065 -2.164067 -1.957844 18 1 0 -6.768087 1.573594 0.579600 19 1 0 -6.888083 -0.413644 1.958506 20 9 0 -7.059717 -0.686494 -0.239187 21 9 0 -6.256139 -2.529189 0.494945 22 9 0 -6.305613 -2.138941 -1.580922 23 6 0 0.104328 0.352571 0.240648 24 6 0 1.357117 0.955462 0.162175 25 6 0 1.485129 2.079489 -0.645808 26 6 0 0.412498 2.575614 -1.365376 27 6 0 -0.797421 1.929893 -1.279605 28 1 0 -0.018710 -0.499665 0.880393 29 6 0 2.420740 0.313666 1.018343 30 17 0 2.975712 2.975879 -0.764637 31 1 0 0.509338 3.450048 -1.977291 32 9 0 -1.820555 2.389219 -1.972495 33 7 0 3.643291 0.103605 0.421478 34 8 0 2.165731 -0.073242 2.112429 35 1 0 3.880058 0.588645 -0.414917 36 16 0 4.961536 -0.532740 1.245413 37 7 0 5.993637 -0.631213 -0.010444 38 8 0 4.584513 -1.825311 1.698284 39 8 0 5.453082 0.437388 2.162129 40 6 0 7.256328 0.108762 0.039730 41 6 0 5.896666 -1.835001 -0.869784 42 1 0 8.067943 -0.505784 0.409272 43 1 0 7.149746 0.962581 0.685059 44 1 0 7.496568 0.455398 -0.955573 45 6 0 6.819463 -2.963628 -0.408155 46 6 0 6.130925 -1.465516 -2.333687 47 1 0 4.877078 -2.181715 -0.780659 48 1 0 6.650867 -3.845437 -1.017854 49 1 0 6.620036 -3.222028 0.623672 50 1 0 7.865377 -2.693352 -0.507606 51 1 0 5.896027 -2.319332 -2.960122 52 1 0 7.162534 -1.192472 -2.528580 53 1 0 5.496062 -0.640000 -2.637259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2291973 0.0425935 0.0409153 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.3496004960 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 -0.007620 -0.001190 0.001827 Ang= -0.91 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35052839 A.U. after 14 cycles NFock= 14 Conv=0.18D-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 0.001360701 -0.000294003 -0.000505040 2 6 -0.000676406 -0.000325553 0.000437336 3 8 -0.001228188 -0.001017890 0.001600630 4 8 0.000273592 -0.000068014 0.000631684 5 6 -0.000950360 -0.000243245 -0.001420433 6 7 0.000441669 0.000558796 0.000472163 7 6 0.000143155 -0.000378687 0.000715884 8 8 -0.000095074 0.000334519 -0.000249791 9 7 -0.001132234 0.001617422 -0.000828435 10 6 0.001010819 -0.000998935 0.000710151 11 6 0.000326377 0.000708486 0.000386900 12 1 0.000152557 0.000426227 0.000620901 13 1 0.000134385 -0.000008679 -0.000312009 14 1 0.000660238 0.000238869 -0.000033139 15 6 0.000189946 -0.000270430 -0.000041714 16 6 0.001151574 -0.001157661 -0.002039451 17 1 -0.000010276 0.000069400 -0.000318793 18 1 0.000011635 0.000243849 -0.000080703 19 1 -0.000761204 0.000481446 -0.000504730 20 9 -0.000600892 0.000352605 -0.000744911 21 9 0.000575987 0.000284000 0.000621354 22 9 -0.000772100 -0.000135117 0.001158936 23 6 -0.000340705 -0.000542649 -0.000263674 24 6 0.000660878 0.000527622 0.000812887 25 6 0.000161637 -0.000101438 -0.000594110 26 6 -0.000236620 -0.000391225 0.000492518 27 6 -0.000204834 0.000198962 -0.000577641 28 1 0.000211851 0.000203744 -0.000000597 29 6 -0.000185804 -0.001115375 -0.000313467 30 17 -0.000133089 0.000120757 -0.000208350 31 1 0.000065759 -0.000076227 0.000008251 32 9 0.000018412 -0.000166978 0.000070142 33 7 -0.000661386 0.000274624 0.000250625 34 8 0.000242969 0.000122670 0.000364814 35 1 0.000374192 0.000122510 0.000008036 36 16 0.000558789 -0.000208597 -0.000763729 37 7 -0.000350391 -0.000335834 0.000195645 38 8 0.000372600 0.001000724 0.000112468 39 8 -0.000540330 0.000200549 0.000162325 40 6 0.000129167 -0.000470374 0.000001039 41 6 -0.000772131 -0.000209009 0.000280452 42 1 -0.000026718 0.000005717 -0.000269512 43 1 0.000414215 -0.000150590 -0.000064904 44 1 -0.000273531 0.000133902 -0.000238310 45 6 0.000456722 -0.000291758 0.000005304 46 6 -0.000071022 0.000245847 0.000243731 47 1 -0.000035974 0.000297445 -0.000158198 48 1 0.000033044 -0.000041189 0.000084810 49 1 -0.000082627 0.000155564 0.000006771 50 1 0.000050204 0.000267821 0.000008159 51 1 0.000059708 0.000229976 0.000050085 52 1 -0.000169827 -0.000275904 -0.000022733 53 1 0.000068941 -0.000148694 0.000040375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039451 RMS 0.000530321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003664512 RMS 0.000499814 Search for a local minimum. Step number 34 out of a maximum of 284 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 33 34 DE= -1.07D-04 DEPred=-9.10D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 2.1967D+00 1.9777D+00 Trust test= 1.17D+00 RLast= 6.59D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 ITU= 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00002 0.00186 0.00231 0.00236 0.00279 Eigenvalues --- 0.00407 0.00423 0.00597 0.00654 0.00776 Eigenvalues --- 0.00864 0.00908 0.01024 0.01174 0.01185 Eigenvalues --- 0.01314 0.01337 0.01445 0.01575 0.01613 Eigenvalues --- 0.01703 0.01818 0.01967 0.02042 0.02103 Eigenvalues --- 0.02275 0.02309 0.02519 0.02719 0.02841 Eigenvalues --- 0.03617 0.04295 0.04764 0.05202 0.05286 Eigenvalues --- 0.05340 0.05452 0.05588 0.05608 0.05612 Eigenvalues --- 0.05704 0.05881 0.06014 0.06341 0.06946 Eigenvalues --- 0.07285 0.07514 0.08754 0.11251 0.11743 Eigenvalues --- 0.12322 0.12414 0.14968 0.15345 0.15716 Eigenvalues --- 0.15839 0.15904 0.15973 0.15988 0.15997 Eigenvalues --- 0.16003 0.16009 0.16023 0.16041 0.16066 Eigenvalues --- 0.16115 0.16229 0.16284 0.16536 0.17533 Eigenvalues --- 0.18085 0.18203 0.19043 0.20068 0.22111 Eigenvalues --- 0.22693 0.22959 0.23224 0.23668 0.23740 Eigenvalues --- 0.24137 0.24503 0.24650 0.24834 0.24973 Eigenvalues --- 0.24992 0.25015 0.25164 0.25227 0.25726 Eigenvalues --- 0.25975 0.26860 0.27212 0.27872 0.27935 Eigenvalues --- 0.28186 0.28582 0.29108 0.29876 0.31292 Eigenvalues --- 0.31779 0.32558 0.32740 0.32817 0.33144 Eigenvalues --- 0.33469 0.33613 0.33698 0.33745 0.33763 Eigenvalues --- 0.33808 0.33821 0.33881 0.33892 0.33925 Eigenvalues --- 0.34028 0.34100 0.34222 0.34506 0.34632 Eigenvalues --- 0.34973 0.35638 0.36405 0.36696 0.37362 Eigenvalues --- 0.38561 0.39065 0.39220 0.39491 0.40061 Eigenvalues --- 0.41368 0.42354 0.42946 0.43947 0.45161 Eigenvalues --- 0.47307 0.48654 0.49314 0.50409 0.52724 Eigenvalues --- 0.54781 0.55053 0.56841 0.57497 0.58964 Eigenvalues --- 0.62434 0.63532 0.71367 0.73914 0.88751 Eigenvalues --- 0.89380 0.92937 15.42690 Eigenvalue 1 is 2.17D-05 Eigenvector: D98 D97 D99 D101 D100 1 -0.43919 -0.41581 -0.41232 -0.26413 -0.24075 D102 D95 D91 D93 D107 1 -0.23726 0.20822 0.20806 0.20444 -0.14533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.30598405D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.23769271 RMS(Int)= 0.07081899 Iteration 2 RMS(Cart)= 0.07808510 RMS(Int)= 0.03565380 Iteration 3 RMS(Cart)= 0.05256444 RMS(Int)= 0.00799948 Iteration 4 RMS(Cart)= 0.02315591 RMS(Int)= 0.00236034 Iteration 5 RMS(Cart)= 0.00037574 RMS(Int)= 0.00234580 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00234580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87088 0.00008 -0.00071 -0.00046 -0.00118 2.86970 R2 2.59940 0.00092 -0.00163 -0.00100 -0.00264 2.59676 R3 2.85288 -0.00055 0.00275 0.00242 0.00517 2.85805 R4 2.02742 -0.00023 0.00141 0.00062 0.00203 2.02945 R5 2.04236 -0.00003 -0.00106 -0.00051 -0.00157 2.04079 R6 2.04919 0.00033 -0.00103 -0.00036 -0.00139 2.04780 R7 2.04707 -0.00018 0.00145 0.00074 0.00218 2.04925 R8 1.79014 -0.00079 0.00315 0.00144 0.00458 1.79472 R9 2.25098 -0.00010 0.00037 0.00027 0.00064 2.25162 R10 2.63185 0.00040 -0.00016 0.00029 0.00002 2.63187 R11 2.75271 0.00002 0.00008 -0.00006 -0.00003 2.75268 R12 2.61885 -0.00020 0.00049 0.00076 0.00118 2.62003 R13 2.69888 -0.00061 0.00241 0.00145 0.00386 2.70274 R14 2.25663 0.00010 -0.00081 -0.00025 -0.00106 2.25557 R15 2.61655 -0.00047 0.00433 0.00181 0.00619 2.62274 R16 2.62379 -0.00143 -0.00005 -0.00017 -0.00012 2.62368 R17 2.51033 0.00026 -0.00081 -0.00022 -0.00097 2.50936 R18 2.88085 0.00029 -0.00155 -0.00013 -0.00168 2.87917 R19 2.01824 -0.00016 0.00058 0.00017 0.00075 2.01898 R20 2.59802 -0.00011 0.00132 0.00084 0.00216 2.60017 R21 2.60800 -0.00044 -0.00002 0.00059 0.00057 2.60857 R22 2.50800 -0.00092 0.00163 0.00075 0.00238 2.51038 R23 2.48110 -0.00084 0.00445 0.00201 0.00646 2.48756 R24 2.48528 0.00137 -0.00498 -0.00199 -0.00697 2.47831 R25 2.63148 0.00013 -0.00199 -0.00129 -0.00328 2.62820 R26 2.02714 -0.00021 0.00107 0.00043 0.00150 2.02864 R27 2.62710 -0.00050 0.00208 0.00106 0.00314 2.63024 R28 2.85106 0.00008 -0.00175 -0.00087 -0.00261 2.84844 R29 2.61470 0.00031 -0.00189 -0.00108 -0.00298 2.61172 R30 3.29457 0.00010 -0.00109 -0.00039 -0.00148 3.29309 R31 2.59672 -0.00029 0.00211 0.00111 0.00321 2.59993 R32 2.02514 0.00000 -0.00003 -0.00003 -0.00006 2.02509 R33 2.49120 0.00014 -0.00080 -0.00041 -0.00121 2.48999 R34 2.60138 0.00093 -0.00034 0.00019 -0.00015 2.60123 R35 2.24532 -0.00035 0.00039 0.00019 0.00058 2.24590 R36 1.88109 0.00011 0.00030 0.00025 0.00055 1.88164 R37 3.17427 0.00051 -0.00690 -0.00170 -0.00859 3.16568 R38 3.07747 -0.00012 0.02092 0.00882 0.02973 3.10721 R39 2.68446 -0.00091 0.00342 0.00164 0.00506 2.68953 R40 2.68789 -0.00044 0.00133 0.00043 0.00176 2.68965 R41 2.76732 -0.00025 0.00447 0.00090 0.00537 2.77268 R42 2.80099 0.00057 0.00219 0.00215 0.00433 2.80532 R43 2.04662 0.00022 0.00130 -0.00017 0.00113 2.04775 R44 2.03250 0.00042 -0.00114 0.00086 -0.00027 2.03223 R45 2.04274 -0.00009 -0.00531 -0.00184 -0.00715 2.03559 R46 2.88977 -0.00036 0.00299 0.00106 0.00405 2.89381 R47 2.88727 0.00031 -0.00030 0.00060 0.00029 2.88756 R48 2.04205 -0.00032 0.00226 0.00010 0.00235 2.04441 R49 2.05081 0.00001 -0.00062 -0.00034 -0.00097 2.04984 R50 2.04511 -0.00010 0.00031 0.00041 0.00073 2.04583 R51 2.05005 0.00026 -0.00109 -0.00022 -0.00131 2.04874 R52 2.04981 -0.00010 0.00071 0.00042 0.00113 2.05094 R53 2.04994 -0.00027 0.00087 0.00055 0.00143 2.05137 R54 2.04988 0.00011 -0.00090 -0.00045 -0.00135 2.04853 A1 1.98450 0.00111 -0.00942 -0.00377 -0.01318 1.97131 A2 1.95185 0.00054 0.00114 -0.00040 0.00074 1.95260 A3 1.91199 -0.00069 0.00549 0.00309 0.00855 1.92053 A4 1.93853 -0.00211 0.00659 0.00232 0.00891 1.94744 A5 1.85918 0.00071 -0.00458 -0.00134 -0.00591 1.85327 A6 1.80665 0.00039 0.00163 0.00054 0.00215 1.80879 A7 1.92405 -0.00031 0.00901 0.00408 0.01310 1.93715 A8 1.89390 0.00054 -0.00564 -0.00225 -0.00798 1.88592 A9 1.94979 0.00003 -0.00713 -0.00352 -0.01072 1.93907 A10 1.89620 -0.00037 0.00801 0.00337 0.01137 1.90757 A11 1.90130 0.00011 -0.00026 -0.00012 -0.00034 1.90096 A12 1.89770 0.00000 -0.00367 -0.00143 -0.00528 1.89242 A13 1.93851 0.00072 -0.00461 -0.00153 -0.00615 1.93236 A14 2.12389 0.00014 -0.00237 -0.00106 -0.00346 2.12044 A15 2.17101 -0.00012 0.00258 0.00101 0.00356 2.17458 A16 1.98826 -0.00002 -0.00013 0.00007 -0.00011 1.98815 A17 2.18030 -0.00004 0.00107 0.00015 0.00113 2.18143 A18 2.05657 0.00043 -0.00504 -0.00194 -0.00703 2.04954 A19 2.04374 -0.00039 0.00313 0.00147 0.00456 2.04830 A20 2.10695 -0.00011 0.00179 0.00106 0.00277 2.10972 A21 2.05384 -0.00054 -0.00000 0.00012 0.00028 2.05412 A22 2.12231 0.00066 -0.00179 -0.00116 -0.00304 2.11927 A23 1.96356 0.00259 -0.00687 -0.00320 -0.01083 1.95273 A24 2.23145 -0.00366 0.00947 0.00406 0.01262 2.24407 A25 2.08577 0.00108 -0.00498 -0.00194 -0.00718 2.07859 A26 2.13532 -0.00033 0.00536 0.00228 0.00767 2.14299 A27 2.12184 -0.00159 -0.00593 -0.00305 -0.00937 2.11247 A28 2.02560 0.00193 -0.00001 0.00051 0.00011 2.02571 A29 2.11753 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2.12050 A48 2.13419 -0.00032 -0.00149 -0.00109 -0.00258 2.13161 A49 2.02973 0.00050 0.00004 0.00034 0.00039 2.03012 A50 2.07331 -0.00016 0.00064 0.00012 0.00074 2.07405 A51 2.11703 0.00015 -0.00111 -0.00035 -0.00145 2.11558 A52 2.09282 0.00001 0.00049 0.00023 0.00073 2.09355 A53 2.12310 0.00026 -0.00190 -0.00077 -0.00269 2.12041 A54 2.08081 -0.00027 0.00126 0.00079 0.00206 2.08287 A55 2.07925 0.00001 0.00065 -0.00001 0.00064 2.07989 A56 2.03193 -0.00057 -0.00020 -0.00039 -0.00060 2.03132 A57 2.10570 0.00005 0.00017 0.00095 0.00110 2.10681 A58 2.14143 0.00055 -0.00053 -0.00078 -0.00133 2.14010 A59 2.09578 -0.00050 0.00583 0.00104 0.00680 2.10258 A60 2.14373 0.00081 -0.00490 -0.00400 -0.00895 2.13478 A61 1.99333 -0.00036 -0.00239 -0.00065 -0.00307 1.99025 A62 1.71329 0.00014 -0.02579 -0.00870 -0.03438 1.67891 A63 1.86794 0.00053 -0.00180 0.00103 -0.00033 1.86761 A64 1.90600 0.00014 0.01186 0.00484 0.01633 1.92233 A65 1.93802 -0.00033 0.02440 0.01123 0.03560 1.97363 A66 1.89572 -0.00040 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0.00431 1.93571 A85 1.95007 -0.00014 -0.00221 -0.00141 -0.00363 1.94644 A86 1.88916 -0.00000 -0.00115 -0.00024 -0.00138 1.88777 A87 1.87624 0.00010 -0.00098 0.00001 -0.00098 1.87525 A88 1.90134 -0.00004 0.00243 0.00021 0.00264 1.90398 A89 1.90686 0.00027 -0.00359 -0.00093 -0.00452 1.90235 A90 1.95931 -0.00006 0.00424 0.00280 0.00704 1.96635 A91 1.94168 -0.00014 -0.00054 -0.00063 -0.00118 1.94050 A92 1.87581 -0.00017 -0.00029 -0.00036 -0.00064 1.87517 A93 1.88669 -0.00004 0.00211 0.00041 0.00252 1.88921 A94 1.89098 0.00014 -0.00194 -0.00135 -0.00329 1.88769 D1 3.06460 0.00081 0.00832 0.00512 0.01343 3.07804 D2 0.98997 0.00112 -0.00328 -0.00001 -0.00326 0.98671 D3 -1.10194 0.00075 0.00942 0.00540 0.01474 -1.08721 D4 -1.00571 -0.00071 0.01052 0.00482 0.01536 -0.99035 D5 -3.08034 -0.00040 -0.00107 -0.00030 -0.00133 -3.08167 D6 1.11093 -0.00077 0.01162 0.00511 0.01666 1.12759 D7 0.98687 -0.00034 0.01643 0.00710 0.02357 1.01043 D8 -1.08777 -0.00003 0.00483 0.00198 0.00688 -1.08089 D9 3.10351 -0.00040 0.01752 0.00739 0.02487 3.12838 D10 0.43393 0.00015 -0.01921 -0.00680 -0.02607 0.40786 D11 -1.78589 0.00029 -0.01865 -0.00513 -0.02377 -1.80967 D12 2.54157 0.00045 -0.02125 -0.00614 -0.02733 2.51423 D13 1.51223 -0.00051 0.00354 0.00252 0.00618 1.51841 D14 -1.70517 -0.00026 -0.04034 -0.01460 -0.05506 -1.76023 D15 -2.53340 -0.00029 -0.00285 -0.00099 -0.00374 -2.53714 D16 0.53239 -0.00005 -0.04672 -0.01812 -0.06497 0.46742 D17 -0.54448 -0.00018 -0.00443 -0.00125 -0.00555 -0.55003 D18 2.52131 0.00007 -0.04830 -0.01838 -0.06679 2.45453 D19 3.11942 -0.00026 0.00149 0.00070 0.00207 3.12149 D20 0.05736 -0.00030 0.01484 0.00556 0.02033 0.07769 D21 -0.01567 0.00009 -0.00871 -0.00330 -0.01199 -0.02767 D22 -3.07773 0.00006 0.00464 0.00156 0.00626 -3.07147 D23 3.11439 0.00025 -0.01054 -0.00309 -0.01373 3.10066 D24 -0.05964 0.00047 -0.02726 -0.00950 -0.03684 -0.09648 D25 -0.03391 -0.00012 -0.00006 0.00102 0.00081 -0.03310 D26 3.07525 0.00010 -0.01678 -0.00539 -0.02230 3.05295 D27 -3.06542 -0.00017 0.01345 0.00548 0.01919 -3.04623 D28 0.08994 -0.00012 0.01401 0.00392 0.01811 0.10805 D29 -0.00283 -0.00010 -0.00012 0.00052 0.00046 -0.00236 D30 -3.13065 -0.00005 0.00044 -0.00105 -0.00062 -3.13127 D31 -1.54141 0.00022 -0.14562 -0.05474 -0.20040 -1.74181 D32 1.58964 0.00020 -0.14478 -0.05343 -0.19824 1.39140 D33 1.67342 0.00017 -0.13328 -0.05022 -0.18346 1.48996 D34 -1.47871 0.00016 -0.13243 -0.04891 -0.18130 -1.66000 D35 2.95776 0.00003 -0.04913 -0.01719 -0.06569 2.89206 D36 -0.11508 0.00004 -0.00983 -0.00195 -0.01193 -0.12700 D37 -0.16994 0.00009 -0.04858 -0.01879 -0.06683 -0.23677 D38 3.04042 0.00010 -0.00929 -0.00355 -0.01306 3.02735 D39 -2.98990 -0.00036 0.04855 0.01815 0.06703 -2.92288 D40 0.18419 -0.00069 0.07710 0.02814 0.10548 0.28967 D41 0.07122 -0.00006 0.00197 -0.00006 0.00192 0.07313 D42 -3.03788 -0.00039 0.03052 0.00993 0.04038 -2.99751 D43 0.00644 0.00014 0.00306 0.00049 0.00369 0.01013 D44 -3.10084 -0.00009 0.02068 0.00722 0.02789 -3.07295 D45 3.11722 0.00039 -0.02408 -0.00904 -0.03317 3.08405 D46 0.00994 0.00016 -0.00646 -0.00232 -0.00897 0.00097 D47 0.68374 -0.00024 -0.03255 -0.01049 -0.04288 0.64086 D48 -1.45161 0.00032 -0.02991 -0.00953 -0.03929 -1.49090 D49 2.74778 -0.00012 -0.02914 -0.00947 -0.03847 2.70932 D50 -2.42730 -0.00051 -0.00575 -0.00114 -0.00704 -2.43434 D51 1.72054 0.00005 -0.00312 -0.00017 -0.00345 1.71709 D52 -0.36325 -0.00039 -0.00235 -0.00012 -0.00263 -0.36588 D53 3.10969 -0.00003 0.00090 0.00094 0.00184 3.11153 D54 -0.02929 -0.00000 -0.00137 0.00005 -0.00132 -0.03061 D55 -0.02150 -0.00002 0.00007 -0.00036 -0.00030 -0.02180 D56 3.12270 0.00001 -0.00221 -0.00125 -0.00346 3.11925 D57 -3.13585 -0.00005 0.00582 0.00238 0.00820 -3.12765 D58 0.01353 0.00002 0.00429 0.00060 0.00489 0.01842 D59 -0.00450 -0.00006 0.00663 0.00364 0.01028 0.00578 D60 -3.13831 0.00001 0.00510 0.00187 0.00698 -3.13133 D61 0.03144 0.00013 -0.00804 -0.00384 -0.01187 0.01957 D62 -3.14084 0.00019 -0.01357 -0.00724 -0.02084 3.12150 D63 -3.11275 0.00010 -0.00580 -0.00296 -0.00873 -3.12148 D64 -0.00185 0.00016 -0.01133 -0.00636 -0.01771 -0.01955 D65 -0.01613 -0.00017 0.00970 0.00497 0.01468 -0.00145 D66 3.08391 0.00003 0.00581 0.00196 0.00780 3.09171 D67 -3.12257 -0.00023 0.01586 0.00872 0.02454 -3.09803 D68 -0.02253 -0.00004 0.01198 0.00571 0.01766 -0.00487 D69 2.34939 0.00019 -0.02094 -0.01253 -0.03347 2.31591 D70 -0.69731 -0.00010 -0.01436 -0.00995 -0.02430 -0.72161 D71 -0.82645 0.00027 -0.02705 -0.01625 -0.04331 -0.86976 D72 2.41004 -0.00002 -0.02047 -0.01366 -0.03414 2.37590 D73 -0.00842 0.00009 -0.00340 -0.00189 -0.00530 -0.01373 D74 3.12679 0.00005 -0.00026 -0.00052 -0.00078 3.12601 D75 -3.11083 -0.00008 0.00030 0.00098 0.00127 -3.10957 D76 0.02438 -0.00012 0.00344 0.00235 0.00579 0.03017 D77 0.01915 0.00002 -0.00502 -0.00255 -0.00756 0.01159 D78 -3.13022 -0.00004 -0.00349 -0.00077 -0.00426 -3.13447 D79 -3.11615 0.00006 -0.00811 -0.00390 -0.01202 -3.12817 D80 0.01766 -0.00000 -0.00658 -0.00213 -0.00871 0.00895 D81 0.30396 -0.00004 0.02805 0.01293 0.04101 0.34496 D82 3.09037 -0.00026 0.02265 0.00053 0.02315 3.11352 D83 -2.93465 0.00023 0.02136 0.01038 0.03178 -2.90287 D84 -0.14823 0.00000 0.01597 -0.00201 0.01393 -0.13431 D85 3.06641 0.00022 -0.03211 0.00106 -0.03092 3.03548 D86 1.05857 0.00036 -0.04766 -0.00795 -0.05568 1.00289 D87 -1.24373 -0.00012 -0.04744 -0.00927 -0.05685 -1.30058 D88 -0.41143 -0.00004 -0.03566 -0.01031 -0.04578 -0.45721 D89 -2.41926 0.00010 -0.05120 -0.01932 -0.07053 -2.48980 D90 1.56162 -0.00038 -0.05099 -0.02063 -0.07170 1.48992 D91 2.09569 -0.00014 0.28358 0.09730 0.37773 2.47342 D92 -1.46553 -0.00018 0.04380 0.02788 0.07563 -1.38990 D93 -2.23542 0.00041 0.27717 0.09781 0.37120 -1.86422 D94 0.48654 0.00037 0.03739 0.02839 0.06911 0.55565 D95 0.11446 -0.00023 0.28390 0.09792 0.37810 0.49256 D96 2.83643 -0.00027 0.04412 0.02850 0.07600 2.91243 D97 1.65048 -0.00010 -0.55331 -0.21054 -0.76181 0.88867 D98 -0.45388 0.00006 -0.58416 -0.22296 -0.80561 -1.25948 D99 -2.52567 -0.00012 -0.54693 -0.21066 -0.75701 3.00050 D100 -1.06277 -0.00033 -0.30513 -0.13895 -0.44480 -1.50757 D101 3.11606 -0.00018 -0.33598 -0.15137 -0.48859 2.62746 D102 1.04427 -0.00036 -0.29875 -0.13907 -0.44000 0.60426 D103 -1.59421 0.00006 0.06899 -0.01699 0.05171 -1.54250 D104 2.48818 0.00010 0.06241 -0.01922 0.04278 2.53096 D105 0.46104 0.00008 0.07446 -0.01520 0.05884 0.51988 D106 1.12857 -0.00047 -0.17347 -0.09100 -0.26402 0.86455 D107 -1.07223 -0.00043 -0.18005 -0.09324 -0.27295 -1.34518 D108 -3.09937 -0.00045 -0.16800 -0.08922 -0.25689 2.92692 D109 3.06059 0.00002 -0.01244 0.00102 -0.01140 3.04919 D110 0.97781 -0.00003 -0.01214 0.00043 -0.01170 0.96611 D111 -1.14417 -0.00004 -0.01592 0.00032 -0.01559 -1.15976 D112 -1.03698 0.00001 -0.00306 0.00430 0.00125 -1.03573 D113 -3.11976 -0.00004 -0.00277 0.00371 0.00095 -3.11881 D114 1.04144 -0.00005 -0.00655 0.00360 -0.00293 1.03851 D115 1.02592 0.00003 -0.01410 0.00063 -0.01350 1.01241 D116 -1.05686 -0.00002 -0.01381 0.00004 -0.01380 -1.07067 D117 3.10434 -0.00004 -0.01759 -0.00007 -0.01769 3.08665 D118 -2.98000 -0.00015 0.05054 0.01399 0.06450 -2.91550 D119 1.22408 -0.00007 0.05062 0.01330 0.06389 1.28798 D120 -0.89834 -0.00011 0.05051 0.01351 0.06400 -0.83434 D121 1.09651 0.00006 0.03178 0.00877 0.04060 1.13710 D122 -0.98260 0.00014 0.03186 0.00808 0.03999 -0.94261 D123 -3.10503 0.00010 0.03175 0.00830 0.04010 -3.06493 D124 -0.97037 -0.00004 0.03851 0.01046 0.04894 -0.92143 D125 -3.04948 0.00003 0.03859 0.00976 0.04833 -3.00115 D126 1.11128 -0.00001 0.03848 0.00998 0.04844 1.15972 Item Value Threshold Converged? Maximum Force 0.003665 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 1.535204 0.001800 NO RMS Displacement 0.319372 0.001200 NO Predicted change in Energy=-1.538531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.983936 0.002565 1.966708 2 6 0 -5.802020 1.274625 2.103426 3 8 0 -5.705454 -1.131682 2.251627 4 8 0 -1.775184 -0.641417 -2.461784 5 6 0 -2.552688 -0.472703 -1.574818 6 7 0 -2.224047 0.285265 -0.453582 7 6 0 -3.077498 0.546637 0.607353 8 8 0 -2.753051 1.285479 1.486855 9 7 0 -4.309942 -0.091530 0.616049 10 6 0 -4.694950 -0.831333 -0.493945 11 6 0 -3.900064 -1.025158 -1.539838 12 1 0 -4.162955 0.016855 2.658903 13 1 0 -5.189913 2.148223 1.934841 14 1 0 -6.205022 1.308343 3.108787 15 6 0 -0.950757 0.936616 -0.448730 16 6 0 -6.105905 -1.393983 -0.612071 17 1 0 -4.229720 -1.544136 -2.413604 18 1 0 -6.629070 1.284171 1.402098 19 1 0 -6.635082 -0.976844 2.134166 20 9 0 -7.008957 -0.559359 -0.109429 21 9 0 -6.238561 -2.558388 -0.012604 22 9 0 -6.420937 -1.576763 -1.871948 23 6 0 0.121930 0.402232 0.227305 24 6 0 1.374717 1.006026 0.211772 25 6 0 1.508864 2.195872 -0.497847 26 6 0 0.440224 2.761964 -1.166911 27 6 0 -0.776014 2.119423 -1.138606 28 1 0 -0.011191 -0.506402 0.783265 29 6 0 2.434254 0.307599 1.025177 30 17 0 3.004672 3.089125 -0.535300 31 1 0 0.545105 3.685572 -1.700143 32 9 0 -1.797271 2.649113 -1.780988 33 7 0 3.649511 0.112951 0.408697 34 8 0 2.180113 -0.140588 2.096169 35 1 0 3.907211 0.658977 -0.383075 36 16 0 4.943324 -0.611307 1.188323 37 7 0 5.931165 -0.670511 -0.124791 38 8 0 4.505498 -1.896372 1.615540 39 8 0 5.518790 0.292070 2.125626 40 6 0 7.347412 -0.400365 0.147346 41 6 0 5.628034 -1.792477 -1.048416 42 1 0 7.772522 -0.983474 0.955743 43 1 0 7.479716 0.645460 0.360063 44 1 0 7.864946 -0.619165 -0.771683 45 6 0 6.360312 -3.092746 -0.704796 46 6 0 5.872529 -1.372293 -2.497053 47 1 0 4.565855 -1.970580 -0.946135 48 1 0 6.019911 -3.886352 -1.361265 49 1 0 6.160139 -3.390561 0.316613 50 1 0 7.431223 -2.994336 -0.842045 51 1 0 5.433530 -2.112382 -3.158452 52 1 0 6.928262 -1.304066 -2.740288 53 1 0 5.414286 -0.413086 -2.709349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2201514 0.0433001 0.0420079 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4213.3288029964 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997578 -0.069189 -0.004802 0.005305 Ang= -7.98 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.34755717 A.U. after 16 cycles NFock= 16 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 0.002523659 -0.000222237 -0.000778526 2 6 -0.001899307 -0.001651593 0.001617708 3 8 -0.002739053 -0.003799757 0.004502488 4 8 0.000965911 -0.000900026 0.001639014 5 6 -0.003703784 0.000022610 -0.004169121 6 7 0.002121599 0.002054544 0.001578770 7 6 0.000600595 -0.001691597 0.002548024 8 8 -0.000710311 0.000767518 -0.001009615 9 7 -0.002504026 0.005961341 -0.002832619 10 6 0.003075952 -0.003860683 0.001684098 11 6 0.001406784 0.001614238 0.001132509 12 1 0.000841951 0.001001310 0.001802977 13 1 0.000230448 0.000243532 -0.001080785 14 1 0.002006484 0.000746844 -0.000327038 15 6 0.000407088 -0.001056618 -0.000150920 16 6 0.002178280 -0.003284441 -0.007113227 17 1 -0.000202571 0.000432085 -0.000854524 18 1 0.000388728 0.000893694 -0.000289396 19 1 -0.002510150 0.002155300 -0.001312728 20 9 -0.002634464 0.000956360 -0.001660427 21 9 0.002581925 0.001093280 0.001805349 22 9 -0.001826905 -0.000348800 0.004127753 23 6 -0.000951363 -0.001998524 -0.000729053 24 6 0.002346979 0.001736346 0.002877958 25 6 0.000636511 -0.000070910 -0.002209439 26 6 -0.001040415 -0.001656309 0.001554837 27 6 -0.000631929 0.000909662 -0.001796908 28 1 0.000700828 0.000839926 -0.000065411 29 6 -0.001025540 -0.004080213 -0.000833274 30 17 -0.000294375 0.000366614 -0.000478746 31 1 0.000232066 -0.000274733 0.000074441 32 9 0.000060949 -0.000307774 0.000156777 33 7 -0.000351299 0.000478483 -0.001094151 34 8 0.000722347 0.000683361 0.001811917 35 1 0.001308483 0.000313240 0.000341251 36 16 0.007037172 -0.002201149 0.002480321 37 7 -0.005985572 -0.006248667 -0.010249071 38 8 0.000232037 0.004537924 0.000175115 39 8 -0.002657942 0.001207103 0.000096581 40 6 0.001522431 0.003484885 0.006201630 41 6 -0.004282692 -0.001967168 0.003311803 42 1 -0.001792892 -0.002153667 0.001412190 43 1 0.003278080 -0.000087075 -0.001432424 44 1 -0.000613236 0.003595376 -0.002429655 45 6 0.002163738 -0.000975530 -0.000459423 46 6 0.000310663 0.000580363 0.000626072 47 1 -0.001319022 0.001055673 -0.000440602 48 1 0.000131244 -0.000197312 0.000474672 49 1 -0.000669857 0.000549164 0.000314940 50 1 -0.000296061 0.000494996 -0.000492594 51 1 -0.000020509 0.000927768 0.000133094 52 1 0.000603359 -0.000242383 -0.000412793 53 1 0.000046985 -0.000426373 0.000220183 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249071 RMS 0.002259758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010381317 RMS 0.001799142 Search for a local minimum. Step number 35 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 34 DE= 2.97D-03 DEPred=-1.54D-04 R=-1.93D+01 Trust test=-1.93D+01 RLast= 1.84D+00 DXMaxT set to 9.89D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00216 0.00231 0.00239 0.00276 Eigenvalues --- 0.00410 0.00420 0.00606 0.00675 0.00835 Eigenvalues --- 0.00878 0.00910 0.01063 0.01191 0.01197 Eigenvalues --- 0.01312 0.01344 0.01451 0.01577 0.01611 Eigenvalues --- 0.01699 0.01819 0.01963 0.02044 0.02100 Eigenvalues --- 0.02274 0.02309 0.02517 0.02725 0.02839 Eigenvalues --- 0.03547 0.04286 0.04797 0.05195 0.05274 Eigenvalues --- 0.05342 0.05439 0.05595 0.05624 0.05632 Eigenvalues --- 0.05697 0.05835 0.06005 0.06330 0.06745 Eigenvalues --- 0.07197 0.07854 0.08710 0.11235 0.11968 Eigenvalues --- 0.12291 0.12531 0.14939 0.15292 0.15741 Eigenvalues --- 0.15803 0.15896 0.15977 0.15988 0.15995 Eigenvalues --- 0.16002 0.16012 0.16022 0.16042 0.16068 Eigenvalues --- 0.16115 0.16246 0.16313 0.16492 0.17456 Eigenvalues --- 0.17636 0.17904 0.18650 0.19942 0.20497 Eigenvalues --- 0.22176 0.22918 0.23189 0.23647 0.23722 Eigenvalues --- 0.24031 0.24347 0.24621 0.24814 0.24918 Eigenvalues --- 0.24976 0.25012 0.25146 0.25203 0.25655 Eigenvalues --- 0.25959 0.26839 0.27069 0.27865 0.27918 Eigenvalues --- 0.28174 0.28473 0.28905 0.29751 0.31292 Eigenvalues --- 0.31763 0.32423 0.32743 0.32797 0.33109 Eigenvalues --- 0.33434 0.33597 0.33697 0.33744 0.33765 Eigenvalues --- 0.33813 0.33820 0.33880 0.33892 0.33942 Eigenvalues --- 0.34027 0.34100 0.34246 0.34513 0.34664 Eigenvalues --- 0.34993 0.35556 0.36357 0.36666 0.37320 Eigenvalues --- 0.38558 0.38951 0.39211 0.39424 0.40047 Eigenvalues --- 0.41351 0.42286 0.42863 0.43679 0.43988 Eigenvalues --- 0.47272 0.48272 0.49307 0.50289 0.52721 Eigenvalues --- 0.54776 0.55030 0.56783 0.57488 0.58940 Eigenvalues --- 0.62401 0.62580 0.71350 0.73845 0.88750 Eigenvalues --- 0.89361 0.92910 15.04783 RFO step: Lambda=-1.16245066D-04 EMin= 1.69886712D-03 Quartic linear search produced a step of -0.85709. Iteration 1 RMS(Cart)= 0.20659279 RMS(Int)= 0.04959156 Iteration 2 RMS(Cart)= 0.06495440 RMS(Int)= 0.01620548 Iteration 3 RMS(Cart)= 0.04504244 RMS(Int)= 0.00116563 Iteration 4 RMS(Cart)= 0.00153542 RMS(Int)= 0.00011656 Iteration 5 RMS(Cart)= 0.00000309 RMS(Int)= 0.00011654 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86970 0.00052 0.00101 -0.00039 0.00062 2.87032 R2 2.59676 0.00295 0.00226 -0.00055 0.00171 2.59847 R3 2.85805 -0.00251 -0.00443 0.00329 -0.00115 2.85690 R4 2.02945 -0.00075 -0.00174 -0.00001 -0.00175 2.02770 R5 2.04079 0.00004 0.00135 -0.00031 0.00104 2.04183 R6 2.04780 0.00091 0.00119 0.00018 0.00138 2.04918 R7 2.04925 -0.00079 -0.00187 0.00030 -0.00157 2.04769 R8 1.79472 -0.00304 -0.00393 0.00043 -0.00350 1.79123 R9 2.25162 -0.00075 -0.00055 0.00018 -0.00037 2.25125 R10 2.63187 0.00130 -0.00002 0.00043 0.00043 2.63231 R11 2.75268 0.00002 0.00002 -0.00025 -0.00022 2.75247 R12 2.62003 -0.00067 -0.00101 0.00084 -0.00016 2.61987 R13 2.70274 -0.00199 -0.00330 0.00045 -0.00285 2.69989 R14 2.25557 0.00005 0.00091 -0.00007 0.00084 2.25642 R15 2.62274 -0.00192 -0.00531 0.00094 -0.00437 2.61837 R16 2.62368 -0.00362 0.00010 -0.00058 -0.00050 2.62317 R17 2.50936 0.00057 0.00083 0.00010 0.00092 2.51028 R18 2.87917 0.00070 0.00144 0.00063 0.00207 2.88124 R19 2.01898 -0.00044 -0.00064 -0.00003 -0.00067 2.01832 R20 2.60017 -0.00045 -0.00185 0.00060 -0.00124 2.59893 R21 2.60857 -0.00136 -0.00049 0.00059 0.00010 2.60868 R22 2.51038 -0.00304 -0.00204 0.00017 -0.00187 2.50852 R23 2.48756 -0.00311 -0.00553 0.00066 -0.00488 2.48268 R24 2.47831 0.00444 0.00597 -0.00037 0.00560 2.48391 R25 2.62820 0.00049 0.00281 -0.00074 0.00207 2.63028 R26 2.02864 -0.00069 -0.00129 0.00011 -0.00118 2.02746 R27 2.63024 -0.00162 -0.00269 0.00010 -0.00260 2.62765 R28 2.84844 0.00037 0.00224 -0.00077 0.00147 2.84991 R29 2.61172 0.00109 0.00255 -0.00052 0.00203 2.61376 R30 3.29309 0.00031 0.00127 0.00004 0.00131 3.29440 R31 2.59993 -0.00122 -0.00275 0.00059 -0.00217 2.59776 R32 2.02509 0.00002 0.00005 -0.00002 0.00003 2.02512 R33 2.48999 0.00029 0.00104 -0.00024 0.00080 2.49079 R34 2.60123 0.00307 0.00013 0.00065 0.00078 2.60201 R35 2.24590 -0.00173 -0.00050 0.00014 -0.00036 2.24555 R36 1.88164 0.00048 -0.00047 0.00036 -0.00011 1.88153 R37 3.16568 0.00185 0.00736 0.00225 0.00961 3.17530 R38 3.10721 0.00121 -0.02549 0.00135 -0.02414 3.08307 R39 2.68953 -0.00319 -0.00434 0.00027 -0.00406 2.68546 R40 2.68965 -0.00168 -0.00151 -0.00004 -0.00155 2.68810 R41 2.77268 0.00287 -0.00460 0.00074 -0.00386 2.76883 R42 2.80532 0.00401 -0.00372 0.00217 -0.00154 2.80378 R43 2.04775 -0.00113 -0.00097 -0.00052 -0.00149 2.04626 R44 2.03223 0.00263 0.00024 0.00094 0.00118 2.03341 R45 2.03559 0.00147 0.00613 0.00018 0.00631 2.04190 R46 2.89381 -0.00080 -0.00347 0.00019 -0.00328 2.89054 R47 2.88756 0.00061 -0.00025 -0.00010 -0.00035 2.88721 R48 2.04441 -0.00122 -0.00202 -0.00022 -0.00224 2.04217 R49 2.04984 0.00011 0.00083 -0.00013 0.00070 2.05054 R50 2.04583 -0.00072 -0.00062 -0.00000 -0.00063 2.04521 R51 2.04874 0.00064 0.00112 -0.00002 0.00111 2.04984 R52 2.05094 -0.00034 -0.00097 0.00012 -0.00085 2.05009 R53 2.05137 -0.00030 -0.00122 0.00053 -0.00069 2.05068 R54 2.04853 0.00020 0.00116 0.00002 0.00118 2.04971 A1 1.97131 0.00339 0.01130 -0.00034 0.01094 1.98226 A2 1.95260 0.00169 -0.00064 -0.00162 -0.00225 1.95035 A3 1.92053 -0.00214 -0.00732 0.00205 -0.00528 1.91525 A4 1.94744 -0.00599 -0.00764 -0.00134 -0.00896 1.93848 A5 1.85327 0.00184 0.00507 0.00147 0.00652 1.85979 A6 1.80879 0.00100 -0.00184 0.00010 -0.00173 1.80706 A7 1.93715 -0.00130 -0.01123 0.00195 -0.00929 1.92787 A8 1.88592 0.00168 0.00684 0.00022 0.00709 1.89301 A9 1.93907 0.00063 0.00918 -0.00269 0.00651 1.94559 A10 1.90757 -0.00111 -0.00974 0.00055 -0.00919 1.89839 A11 1.90096 0.00023 0.00029 0.00012 0.00040 1.90136 A12 1.89242 -0.00013 0.00453 -0.00016 0.00441 1.89683 A13 1.93236 0.00197 0.00527 0.00074 0.00601 1.93837 A14 2.12044 0.00081 0.00296 -0.00057 0.00240 2.12283 A15 2.17458 -0.00080 -0.00305 0.00049 -0.00255 2.17202 A16 1.98815 -0.00001 0.00010 0.00007 0.00018 1.98832 A17 2.18143 -0.00043 -0.00097 -0.00018 -0.00113 2.18030 A18 2.04954 0.00141 0.00602 -0.00028 0.00576 2.05529 A19 2.04830 -0.00095 -0.00391 0.00032 -0.00357 2.04473 A20 2.10972 -0.00029 -0.00238 0.00012 -0.00224 2.10748 A21 2.05412 -0.00127 -0.00024 -0.00002 -0.00028 2.05384 A22 2.11927 0.00155 0.00261 -0.00008 0.00254 2.12181 A23 1.95273 0.00714 0.00928 -0.00066 0.00874 1.96147 A24 2.24407 -0.01038 -0.01082 0.00085 -0.00984 2.23423 A25 2.07859 0.00328 0.00616 -0.00042 0.00577 2.08435 A26 2.14299 -0.00143 -0.00657 0.00078 -0.00579 2.13720 A27 2.11247 -0.00329 0.00803 -0.00186 0.00625 2.11872 A28 2.02571 0.00478 -0.00009 0.00088 0.00087 2.02658 A29 2.11443 -0.00012 0.00266 -0.00010 0.00255 2.11698 A30 2.03755 -0.00030 -0.00423 0.00088 -0.00331 2.03424 A31 2.12981 0.00046 0.00235 -0.00086 0.00153 2.13134 A32 2.11630 0.00106 0.00220 -0.00086 0.00134 2.11763 A33 2.09582 -0.00108 -0.00154 0.00074 -0.00080 2.09502 A34 2.07104 0.00002 -0.00067 0.00011 -0.00056 2.07048 A35 1.94784 0.00002 0.00567 -0.00131 0.00436 1.95220 A36 1.96566 -0.00002 -0.00037 0.00086 0.00048 1.96614 A37 1.92667 0.00081 -0.00296 0.00044 -0.00252 1.92415 A38 1.89119 -0.00122 -0.00066 0.00063 -0.00003 1.89116 A39 1.86268 -0.00021 -0.00436 0.00010 -0.00426 1.85842 A40 1.86502 0.00062 0.00235 -0.00073 0.00162 1.86664 A41 2.12721 -0.00089 -0.00144 -0.00039 -0.00183 2.12539 A42 2.07888 0.00118 0.00554 -0.00085 0.00469 2.08357 A43 2.07710 -0.00029 -0.00410 0.00123 -0.00287 2.07423 A44 2.05289 0.00107 0.00195 0.00036 0.00232 2.05521 A45 2.01085 -0.00115 -0.00747 0.00260 -0.00486 2.00599 A46 2.21865 0.00008 0.00579 -0.00306 0.00274 2.22138 A47 2.12050 -0.00082 -0.00166 0.00037 -0.00129 2.11921 A48 2.13161 -0.00051 0.00221 -0.00168 0.00053 2.13214 A49 2.03012 0.00135 -0.00033 0.00131 0.00097 2.03110 A50 2.07405 -0.00027 -0.00064 -0.00033 -0.00096 2.07310 A51 2.11558 0.00040 0.00124 0.00018 0.00143 2.11701 A52 2.09355 -0.00014 -0.00062 0.00014 -0.00048 2.09307 A53 2.12041 0.00088 0.00230 -0.00014 0.00217 2.12258 A54 2.08287 -0.00067 -0.00177 0.00034 -0.00143 2.08145 A55 2.07989 -0.00021 -0.00055 -0.00020 -0.00075 2.07914 A56 2.03132 -0.00152 0.00052 -0.00097 -0.00045 2.03088 A57 2.10681 -0.00017 -0.00095 0.00112 0.00018 2.10698 A58 2.14010 0.00177 0.00114 -0.00038 0.00077 2.14087 A59 2.10258 -0.00244 -0.00583 -0.00257 -0.00835 2.09423 A60 2.13478 0.00391 0.00767 -0.00410 0.00360 2.13839 A61 1.99025 -0.00150 0.00263 -0.00020 0.00245 1.99271 A62 1.67891 0.00449 0.02947 0.00091 0.03037 1.70929 A63 1.86761 0.00219 0.00028 0.00078 0.00103 1.86864 A64 1.92233 -0.00022 -0.01400 0.00024 -0.01370 1.90863 A65 1.97363 -0.00304 -0.03052 0.00055 -0.02999 1.94364 A66 1.88164 -0.00280 0.01207 -0.00222 0.00983 1.89147 A67 2.09415 0.00043 0.00701 0.00002 0.00702 2.10117 A68 2.00992 -0.00564 0.06203 -0.00004 0.06109 2.07101 A69 1.98385 0.00785 0.05059 0.01015 0.06045 2.04430 A70 2.03941 -0.00077 0.03399 0.00822 0.04190 2.08131 A71 2.00200 -0.00545 -0.04369 -0.00115 -0.04483 1.95717 A72 1.91186 0.00032 0.00160 0.00024 0.00190 1.91376 A73 1.84223 0.00685 0.04846 0.00179 0.05025 1.89247 A74 1.90443 0.00092 -0.00679 0.00003 -0.00669 1.89774 A75 1.91633 -0.00191 -0.00829 -0.00145 -0.00978 1.90654 A76 1.88303 -0.00039 0.01148 0.00068 0.01222 1.89525 A77 1.98721 -0.00006 -0.01825 -0.00188 -0.02013 1.96707 A78 1.92767 -0.00236 -0.00026 -0.00101 -0.00128 1.92638 A79 1.84012 0.00152 0.00749 0.00237 0.00987 1.85000 A80 1.94949 0.00172 0.00507 0.00018 0.00523 1.95472 A81 1.88441 -0.00103 -0.00074 0.00071 -0.00002 1.88439 A82 1.86711 0.00025 0.00833 -0.00008 0.00825 1.87536 A83 1.91278 -0.00100 0.00091 0.00157 0.00248 1.91526 A84 1.93571 0.00085 -0.00369 -0.00052 -0.00422 1.93149 A85 1.94644 0.00057 0.00311 -0.00132 0.00179 1.94823 A86 1.88777 -0.00001 0.00119 0.00054 0.00173 1.88950 A87 1.87525 0.00013 0.00084 0.00046 0.00130 1.87655 A88 1.90398 -0.00058 -0.00226 -0.00064 -0.00291 1.90107 A89 1.90235 0.00122 0.00387 -0.00006 0.00381 1.90616 A90 1.96635 -0.00099 -0.00604 0.00035 -0.00569 1.96067 A91 1.94050 -0.00017 0.00101 0.00006 0.00107 1.94158 A92 1.87517 -0.00013 0.00055 0.00080 0.00135 1.87652 A93 1.88921 -0.00031 -0.00216 0.00011 -0.00205 1.88716 A94 1.88769 0.00039 0.00282 -0.00124 0.00158 1.88927 D1 3.07804 0.00204 -0.01151 0.00661 -0.00490 3.07313 D2 0.98671 0.00312 0.00279 0.00464 0.00743 0.99414 D3 -1.08721 0.00187 -0.01263 0.00626 -0.00634 -1.09355 D4 -0.99035 -0.00193 -0.01316 0.00316 -0.01002 -1.00037 D5 -3.08167 -0.00085 0.00114 0.00119 0.00231 -3.07936 D6 1.12759 -0.00209 -0.01428 0.00281 -0.01146 1.11613 D7 1.01043 -0.00101 -0.02020 0.00358 -0.01663 0.99381 D8 -1.08089 0.00007 -0.00589 0.00161 -0.00430 -1.08519 D9 3.12838 -0.00118 -0.02132 0.00324 -0.01807 3.11031 D10 0.40786 0.00067 0.02235 -0.01079 0.01156 0.41941 D11 -1.80967 0.00057 0.02038 -0.00720 0.01318 -1.79649 D12 2.51423 0.00124 0.02343 -0.00748 0.01595 2.53018 D13 1.51841 -0.00161 -0.00529 0.00027 -0.00505 1.51335 D14 -1.76023 -0.00082 0.04719 -0.00185 0.04536 -1.71487 D15 -2.53714 -0.00054 0.00320 -0.00259 0.00060 -2.53654 D16 0.46742 0.00025 0.05569 -0.00471 0.05101 0.51842 D17 -0.55003 -0.00050 0.00476 -0.00142 0.00331 -0.54672 D18 2.45453 0.00029 0.05724 -0.00354 0.05372 2.50825 D19 3.12149 -0.00056 -0.00178 -0.00173 -0.00348 3.11801 D20 0.07769 -0.00092 -0.01742 -0.00005 -0.01745 0.06024 D21 -0.02767 0.00049 0.01028 -0.00268 0.00760 -0.02007 D22 -3.07147 0.00013 -0.00537 -0.00100 -0.00637 -3.07784 D23 3.10066 0.00064 0.01177 0.00164 0.01343 3.11409 D24 -0.09648 0.00132 0.03157 0.00005 0.03165 -0.06483 D25 -0.03310 -0.00045 -0.00069 0.00263 0.00197 -0.03113 D26 3.05295 0.00023 0.01911 0.00104 0.02019 3.07314 D27 -3.04623 -0.00105 -0.01644 0.00258 -0.01391 -3.06014 D28 0.10805 -0.00050 -0.01552 0.00073 -0.01481 0.09324 D29 -0.00236 -0.00058 -0.00040 0.00087 0.00046 -0.00190 D30 -3.13127 -0.00002 0.00053 -0.00098 -0.00045 -3.13171 D31 -1.74181 0.00068 0.17176 -0.00660 0.16517 -1.57664 D32 1.39140 0.00062 0.16991 -0.00693 0.16299 1.55440 D33 1.48996 0.00033 0.15724 -0.00502 0.15222 1.64218 D34 -1.66000 0.00028 0.15539 -0.00535 0.15003 -1.50997 D35 2.89206 -0.00048 0.05631 -0.00031 0.05590 2.94796 D36 -0.12700 0.00006 0.01022 0.00147 0.01172 -0.11528 D37 -0.23677 0.00009 0.05728 -0.00217 0.05502 -0.18174 D38 3.02735 0.00063 0.01119 -0.00039 0.01084 3.03819 D39 -2.92288 -0.00105 -0.05745 0.00080 -0.05671 -2.97958 D40 0.28967 -0.00221 -0.09041 0.00425 -0.08619 0.20348 D41 0.07313 -0.00006 -0.00164 -0.00146 -0.00310 0.07003 D42 -2.99751 -0.00122 -0.03461 0.00199 -0.03259 -3.03009 D43 0.01013 0.00036 -0.00316 -0.00070 -0.00389 0.00624 D44 -3.07295 -0.00033 -0.02390 0.00092 -0.02299 -3.09594 D45 3.08405 0.00117 0.02843 -0.00410 0.02436 3.10841 D46 0.00097 0.00048 0.00769 -0.00248 0.00527 0.00624 D47 0.64086 -0.00049 0.03675 -0.00076 0.03596 0.67682 D48 -1.49090 0.00110 0.03367 -0.00124 0.03240 -1.45850 D49 2.70932 -0.00022 0.03297 -0.00118 0.03176 2.74107 D50 -2.43434 -0.00136 0.00603 0.00247 0.00853 -2.42581 D51 1.71709 0.00023 0.00296 0.00198 0.00497 1.72206 D52 -0.36588 -0.00109 0.00225 0.00204 0.00433 -0.36155 D53 3.11153 -0.00008 -0.00157 -0.00096 -0.00253 3.10900 D54 -0.03061 0.00002 0.00113 -0.00053 0.00060 -0.03001 D55 -0.02180 -0.00002 0.00026 -0.00064 -0.00038 -0.02218 D56 3.11925 0.00008 0.00296 -0.00021 0.00275 3.12200 D57 -3.12765 -0.00018 -0.00703 0.00174 -0.00529 -3.13294 D58 0.01842 0.00004 -0.00419 0.00153 -0.00266 0.01576 D59 0.00578 -0.00023 -0.00881 0.00141 -0.00740 -0.00162 D60 -3.13133 -0.00001 -0.00598 0.00120 -0.00478 -3.13611 D61 0.01957 0.00042 0.01017 -0.00083 0.00934 0.02891 D62 3.12150 0.00067 0.01787 -0.00321 0.01467 3.13617 D63 -3.12148 0.00032 0.00748 -0.00126 0.00622 -3.11526 D64 -0.01955 0.00057 0.01518 -0.00364 0.01155 -0.00800 D65 -0.00145 -0.00058 -0.01258 0.00161 -0.01097 -0.01242 D66 3.09171 0.00009 -0.00668 0.00152 -0.00518 3.08653 D67 -3.09803 -0.00084 -0.02104 0.00416 -0.01686 -3.11489 D68 -0.00487 -0.00017 -0.01514 0.00406 -0.01107 -0.01593 D69 2.31591 0.00067 0.02869 -0.01561 0.01309 2.32900 D70 -0.72161 -0.00035 0.02082 -0.01315 0.00767 -0.71394 D71 -0.86976 0.00098 0.03712 -0.01814 0.01898 -0.85078 D72 2.37590 -0.00005 0.02926 -0.01569 0.01357 2.38947 D73 -0.01373 0.00034 0.00455 -0.00090 0.00365 -0.01008 D74 3.12601 0.00019 0.00067 -0.00066 0.00001 3.12602 D75 -3.10957 -0.00025 -0.00108 -0.00073 -0.00182 -3.11138 D76 0.03017 -0.00040 -0.00496 -0.00049 -0.00545 0.02471 D77 0.01159 0.00008 0.00648 -0.00066 0.00582 0.01741 D78 -3.13447 -0.00014 0.00365 -0.00045 0.00320 -3.13128 D79 -3.12817 0.00023 0.01030 -0.00089 0.00940 -3.11876 D80 0.00895 0.00001 0.00747 -0.00068 0.00678 0.01573 D81 0.34496 -0.00022 -0.03515 0.00730 -0.02788 0.31708 D82 3.11352 -0.00065 -0.01984 -0.01496 -0.03476 3.07876 D83 -2.90287 0.00070 -0.02724 0.00489 -0.02239 -2.92526 D84 -0.13431 0.00026 -0.01194 -0.01737 -0.02927 -0.16358 D85 3.03548 0.00045 0.02651 0.02143 0.04796 3.08344 D86 1.00289 0.00137 0.04772 0.02027 0.06801 1.07090 D87 -1.30058 -0.00071 0.04872 0.01946 0.06823 -1.23235 D88 -0.45721 -0.00023 0.03924 0.00008 0.03928 -0.41793 D89 -2.48980 0.00068 0.06045 -0.00109 0.05934 -2.43046 D90 1.48992 -0.00140 0.06146 -0.00189 0.05955 1.54947 D91 2.47342 -0.00222 -0.32375 -0.00742 -0.33098 2.14243 D92 -1.38990 -0.00074 -0.06482 0.01820 -0.04690 -1.43680 D93 -1.86422 0.00162 -0.31816 -0.00593 -0.32385 -2.18807 D94 0.55565 0.00310 -0.05923 0.01968 -0.03977 0.51588 D95 0.49256 -0.00304 -0.32407 -0.00746 -0.33126 0.16130 D96 2.91243 -0.00156 -0.06514 0.01815 -0.04718 2.86525 D97 0.88867 0.00291 0.65295 -0.03839 0.61425 1.50292 D98 -1.25948 0.00538 0.69048 -0.03778 0.65244 -0.60704 D99 3.00050 0.00206 0.64883 -0.03964 0.60897 -2.67371 D100 -1.50757 -0.00218 0.38124 -0.06552 0.31593 -1.19164 D101 2.62746 0.00030 0.41877 -0.06491 0.35413 2.98159 D102 0.60426 -0.00302 0.37712 -0.06676 0.31066 0.91492 D103 -1.54250 0.00053 -0.04432 -0.01766 -0.06252 -1.60502 D104 2.53096 0.00021 -0.03667 -0.01558 -0.05281 2.47815 D105 0.51988 0.00022 -0.05043 -0.01629 -0.06729 0.45259 D106 0.86455 0.00000 0.22629 0.00485 0.23171 1.09625 D107 -1.34518 -0.00032 0.23394 0.00693 0.24142 -1.10376 D108 2.92692 -0.00030 0.22018 0.00622 0.22694 -3.12932 D109 3.04919 0.00101 0.00977 0.01498 0.02475 3.07394 D110 0.96611 0.00113 0.01003 0.01364 0.02366 0.98978 D111 -1.15976 0.00088 0.01336 0.01574 0.02910 -1.13066 D112 -1.03573 -0.00082 -0.00107 0.01223 0.01116 -1.02457 D113 -3.11881 -0.00070 -0.00082 0.01089 0.01007 -3.10873 D114 1.03851 -0.00095 0.00252 0.01299 0.01551 1.05401 D115 1.01241 -0.00016 0.01157 0.01267 0.02425 1.03666 D116 -1.07067 -0.00004 0.01183 0.01133 0.02317 -1.04750 D117 3.08665 -0.00029 0.01516 0.01344 0.02860 3.11525 D118 -2.91550 -0.00083 -0.05528 -0.00466 -0.05995 -2.97544 D119 1.28798 -0.00086 -0.05476 -0.00584 -0.06060 1.22737 D120 -0.83434 -0.00054 -0.05486 -0.00453 -0.05938 -0.89373 D121 1.13710 -0.00022 -0.03479 -0.00151 -0.03630 1.10080 D122 -0.94261 -0.00025 -0.03428 -0.00268 -0.03696 -0.97957 D123 -3.06493 0.00007 -0.03437 -0.00137 -0.03574 -3.10066 D124 -0.92143 -0.00009 -0.04195 -0.00241 -0.04436 -0.96579 D125 -3.00115 -0.00012 -0.04143 -0.00359 -0.04502 -3.04616 D126 1.15972 0.00021 -0.04152 -0.00228 -0.04380 1.11592 Item Value Threshold Converged? Maximum Force 0.010381 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 1.241444 0.001800 NO RMS Displacement 0.272821 0.001200 NO Predicted change in Energy=-1.825272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.195593 0.482849 1.757439 2 6 0 -6.005493 1.734106 1.465034 3 8 0 -5.947089 -0.554167 2.258062 4 8 0 -1.669775 -1.182780 -2.139397 5 6 0 -2.497910 -0.824240 -1.361667 6 7 0 -2.240750 0.180975 -0.432290 7 6 0 -3.159752 0.668683 0.484017 8 8 0 -2.885476 1.589872 1.192483 9 7 0 -4.393112 0.041258 0.554697 10 6 0 -4.711684 -0.942800 -0.371062 11 6 0 -3.846808 -1.368411 -1.285089 12 1 0 -4.445805 0.700342 2.493561 13 1 0 -5.357951 2.535822 1.140383 14 1 0 -6.507906 2.038735 2.376440 15 6 0 -0.968252 0.828261 -0.487124 16 6 0 -6.104575 -1.560447 -0.426104 17 1 0 -4.110431 -2.096424 -2.020769 18 1 0 -6.752184 1.553727 0.700782 19 1 0 -6.856735 -0.468434 2.005748 20 9 0 -7.054305 -0.657101 -0.216104 21 9 0 -6.260829 -2.534404 0.441654 22 9 0 -6.330084 -2.068564 -1.617192 23 6 0 0.104942 0.357949 0.232944 24 6 0 1.358362 0.958360 0.156908 25 6 0 1.489898 2.082640 -0.650654 26 6 0 0.419295 2.583969 -1.368677 27 6 0 -0.793300 1.941988 -1.283774 28 1 0 -0.022164 -0.495937 0.869972 29 6 0 2.421549 0.321600 1.016303 30 17 0 2.984881 2.971806 -0.767150 31 1 0 0.519391 3.458861 -1.979389 32 9 0 -1.815138 2.407000 -1.974367 33 7 0 3.637038 0.088572 0.412805 34 8 0 2.171523 -0.046589 2.118101 35 1 0 3.874610 0.565405 -0.428347 36 16 0 4.956389 -0.531418 1.248458 37 7 0 5.987094 -0.646035 -0.011015 38 8 0 4.580417 -1.815170 1.728151 39 8 0 5.452325 0.455029 2.145357 40 6 0 7.270346 0.057041 0.064866 41 6 0 5.867691 -1.845586 -0.875986 42 1 0 8.029609 -0.532242 0.563666 43 1 0 7.144822 0.982570 0.599173 44 1 0 7.597022 0.281214 -0.940401 45 6 0 6.780539 -2.988784 -0.429334 46 6 0 6.094479 -1.470649 -2.339647 47 1 0 4.844357 -2.179925 -0.781911 48 1 0 6.605586 -3.861340 -1.050200 49 1 0 6.579349 -3.258627 0.599272 50 1 0 7.828219 -2.724562 -0.525228 51 1 0 5.839212 -2.316872 -2.968666 52 1 0 7.128456 -1.212126 -2.543736 53 1 0 5.470846 -0.632695 -2.631875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2281184 0.0426266 0.0410556 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.5301010432 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.004943 -0.000574 0.000769 Ang= -0.58 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997911 0.064305 0.004198 -0.004562 Ang= 7.41 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) = -2614.35054948 A.U. after 12 cycles NFock= 12 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 0.000890575 0.000135406 0.000147344 2 6 -0.000932618 -0.000885532 0.000679131 3 8 -0.001323806 -0.001631675 0.001798788 4 8 0.000449597 -0.000328465 0.000837372 5 6 -0.001359043 0.000028183 -0.002119801 6 7 0.000906434 0.000554234 0.000676677 7 6 0.000076934 -0.000648884 0.001428373 8 8 -0.000273768 0.000373824 -0.000489900 9 7 -0.000789280 0.002649858 -0.001774931 10 6 0.001432793 -0.001879177 0.001006980 11 6 0.000524269 0.000681648 0.000558442 12 1 0.000211877 0.000554652 0.000799796 13 1 0.000158401 0.000129680 -0.000519910 14 1 0.000850499 0.000383133 -0.000033840 15 6 0.000259735 -0.000311856 -0.000015093 16 6 0.001306975 -0.001494000 -0.003039714 17 1 -0.000067507 0.000191756 -0.000374075 18 1 0.000300362 0.000437680 -0.000166692 19 1 -0.001067356 0.000990388 -0.000722059 20 9 -0.001125817 0.000351917 -0.000980930 21 9 0.001066023 0.000615844 0.001053014 22 9 -0.001073144 -0.000045108 0.001736770 23 6 -0.000429196 -0.000957426 -0.000127739 24 6 0.001203052 0.000921097 0.001244293 25 6 0.000178994 -0.000019976 -0.001082670 26 6 -0.000414703 -0.000810586 0.000771456 27 6 -0.000426730 0.000316051 -0.001122560 28 1 0.000316648 0.000341824 -0.000085066 29 6 -0.000890083 -0.001971272 -0.000667393 30 17 -0.000100514 0.000117559 -0.000151016 31 1 0.000097565 -0.000107965 0.000030807 32 9 -0.000007044 -0.000295701 0.000162271 33 7 -0.000472251 0.000549806 -0.000400376 34 8 0.000399748 0.000336259 0.000855843 35 1 0.000471479 0.000184229 -0.000128122 36 16 -0.000324164 0.000597600 -0.000126026 37 7 -0.000236872 -0.001406724 0.000795849 38 8 0.000393998 0.001568216 0.000696027 39 8 -0.000791883 0.000218748 0.000272921 40 6 0.000068784 -0.000761737 -0.000268099 41 6 -0.000339109 0.000378418 -0.000561963 42 1 -0.000214467 0.000175401 -0.000462543 43 1 0.000269438 -0.000116666 -0.000076017 44 1 -0.000154530 -0.000172339 -0.000400972 45 6 0.000998041 -0.000437660 0.000061155 46 6 -0.000116821 0.000408598 0.000463165 47 1 0.000256215 0.000136721 -0.000394896 48 1 0.000006357 -0.000132060 0.000157759 49 1 -0.000019923 0.000171182 -0.000075367 50 1 0.000111363 0.000463207 -0.000046276 51 1 0.000118430 0.000401771 0.000087309 52 1 -0.000423940 -0.000692562 0.000023937 53 1 0.000049981 -0.000257526 0.000068564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039714 RMS 0.000781890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004449682 RMS 0.000654544 Search for a local minimum. Step number 36 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 36 DE= -2.11D-05 DEPred=-1.83D-03 R= 1.16D-02 Trust test= 1.16D-02 RLast= 3.78D-01 DXMaxT set to 4.94D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00212 0.00231 0.00236 0.00285 Eigenvalues --- 0.00409 0.00433 0.00626 0.00669 0.00818 Eigenvalues --- 0.00877 0.00945 0.01128 0.01184 0.01236 Eigenvalues --- 0.01320 0.01344 0.01455 0.01577 0.01612 Eigenvalues --- 0.01708 0.01822 0.01963 0.02044 0.02102 Eigenvalues --- 0.02274 0.02311 0.02521 0.02722 0.02842 Eigenvalues --- 0.03651 0.04296 0.04820 0.05211 0.05292 Eigenvalues --- 0.05348 0.05458 0.05584 0.05608 0.05617 Eigenvalues --- 0.05712 0.05898 0.06082 0.06349 0.06950 Eigenvalues --- 0.07271 0.07617 0.08744 0.11252 0.11804 Eigenvalues --- 0.12315 0.12441 0.15025 0.15298 0.15776 Eigenvalues --- 0.15807 0.15898 0.15978 0.15994 0.16001 Eigenvalues --- 0.16003 0.16015 0.16029 0.16048 0.16074 Eigenvalues --- 0.16116 0.16274 0.16379 0.16605 0.17811 Eigenvalues --- 0.18051 0.18205 0.19233 0.20365 0.22030 Eigenvalues --- 0.22468 0.22945 0.23230 0.23665 0.23742 Eigenvalues --- 0.24118 0.24465 0.24667 0.24860 0.24969 Eigenvalues --- 0.24988 0.25016 0.25162 0.25227 0.25753 Eigenvalues --- 0.25977 0.26899 0.27522 0.27875 0.28026 Eigenvalues --- 0.28234 0.28654 0.29402 0.30120 0.31329 Eigenvalues --- 0.31765 0.32531 0.32849 0.33010 0.33323 Eigenvalues --- 0.33569 0.33625 0.33699 0.33748 0.33766 Eigenvalues --- 0.33820 0.33857 0.33883 0.33893 0.33960 Eigenvalues --- 0.34093 0.34114 0.34476 0.34534 0.34887 Eigenvalues --- 0.35154 0.35664 0.36392 0.36743 0.37394 Eigenvalues --- 0.38559 0.39083 0.39275 0.39729 0.40713 Eigenvalues --- 0.42268 0.42508 0.43237 0.43983 0.44170 Eigenvalues --- 0.47390 0.48613 0.49386 0.50313 0.52731 Eigenvalues --- 0.54779 0.55037 0.56826 0.57503 0.58985 Eigenvalues --- 0.62455 0.63473 0.71343 0.74612 0.88751 Eigenvalues --- 0.89463 0.93098 14.92370 RFO step: Lambda=-7.66550418D-05 EMin= 3.80159513D-04 Quartic linear search produced a step of -0.36850. Iteration 1 RMS(Cart)= 0.03799138 RMS(Int)= 0.00036370 Iteration 2 RMS(Cart)= 0.00062929 RMS(Int)= 0.00002688 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00002688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 0.00025 0.00021 0.00004 0.00025 2.87057 R2 2.59847 0.00122 0.00034 -0.00013 0.00021 2.59868 R3 2.85690 -0.00149 -0.00148 -0.00085 -0.00233 2.85457 R4 2.02770 -0.00030 -0.00010 0.00038 0.00028 2.02798 R5 2.04183 0.00005 0.00020 -0.00010 0.00009 2.04192 R6 2.04918 0.00036 0.00001 -0.00028 -0.00028 2.04890 R7 2.04769 -0.00043 -0.00023 0.00018 -0.00005 2.04764 R8 1.79123 -0.00138 -0.00040 0.00032 -0.00008 1.79115 R9 2.25125 -0.00035 -0.00010 -0.00001 -0.00011 2.25114 R10 2.63231 0.00033 -0.00017 0.00008 -0.00008 2.63222 R11 2.75247 -0.00001 0.00009 0.00013 0.00021 2.75268 R12 2.61987 -0.00072 -0.00038 -0.00016 -0.00053 2.61934 R13 2.69989 -0.00107 -0.00037 0.00021 -0.00016 2.69973 R14 2.25642 0.00005 0.00008 -0.00015 -0.00007 2.25635 R15 2.61837 -0.00114 -0.00067 0.00038 -0.00029 2.61808 R16 2.62317 -0.00146 0.00023 0.00024 0.00047 2.62365 R17 2.51028 0.00027 0.00002 -0.00019 -0.00017 2.51011 R18 2.88124 0.00019 -0.00014 -0.00051 -0.00066 2.88058 R19 2.01832 -0.00017 -0.00003 0.00013 0.00010 2.01841 R20 2.59893 -0.00034 -0.00034 0.00024 -0.00009 2.59884 R21 2.60868 -0.00103 -0.00025 -0.00048 -0.00073 2.60795 R22 2.50852 -0.00141 -0.00019 0.00012 -0.00007 2.50845 R23 2.48268 -0.00154 -0.00058 0.00055 -0.00003 2.48265 R24 2.48391 0.00201 0.00050 -0.00050 0.00000 2.48392 R25 2.63028 0.00027 0.00044 -0.00029 0.00015 2.63043 R26 2.02746 -0.00027 -0.00012 0.00018 0.00006 2.02752 R27 2.62765 -0.00070 -0.00020 0.00046 0.00026 2.62790 R28 2.84991 0.00023 0.00042 -0.00011 0.00032 2.85023 R29 2.61376 0.00055 0.00035 -0.00023 0.00011 2.61387 R30 3.29440 0.00010 0.00006 -0.00028 -0.00022 3.29417 R31 2.59776 -0.00060 -0.00039 0.00035 -0.00003 2.59773 R32 2.02512 0.00002 0.00001 -0.00001 0.00000 2.02512 R33 2.49079 0.00027 0.00015 -0.00011 0.00004 2.49083 R34 2.60201 0.00129 -0.00023 0.00022 -0.00001 2.60200 R35 2.24555 -0.00084 -0.00008 -0.00012 -0.00020 2.24534 R36 1.88153 0.00004 -0.00016 0.00006 -0.00010 1.88143 R37 3.17530 0.00017 -0.00038 -0.00210 -0.00248 3.17282 R38 3.08307 -0.00186 -0.00206 0.00313 0.00107 3.08414 R39 2.68546 -0.00154 -0.00037 0.00058 0.00021 2.68567 R40 2.68810 -0.00069 -0.00008 0.00008 0.00000 2.68810 R41 2.76883 -0.00054 -0.00056 0.00157 0.00102 2.76984 R42 2.80378 -0.00074 -0.00103 -0.00048 -0.00151 2.80227 R43 2.04626 0.00054 0.00013 -0.00055 -0.00041 2.04585 R44 2.03341 0.00027 -0.00033 0.00068 0.00034 2.03375 R45 2.04190 -0.00037 0.00031 -0.00069 -0.00038 2.04152 R46 2.89054 -0.00079 -0.00028 0.00010 -0.00018 2.89036 R47 2.88721 0.00055 0.00002 0.00053 0.00056 2.88777 R48 2.04217 -0.00023 -0.00004 0.00012 0.00008 2.04225 R49 2.05054 0.00008 0.00010 -0.00005 0.00004 2.05058 R50 2.04521 -0.00003 -0.00004 0.00028 0.00025 2.04545 R51 2.04984 0.00046 0.00008 0.00001 0.00009 2.04993 R52 2.05009 -0.00019 -0.00010 0.00017 0.00006 2.05015 R53 2.05068 -0.00067 -0.00027 0.00010 -0.00017 2.05051 R54 2.04971 0.00013 0.00006 -0.00030 -0.00024 2.04947 A1 1.98226 0.00145 0.00083 -0.00155 -0.00073 1.98153 A2 1.95035 0.00090 0.00056 0.00101 0.00156 1.95191 A3 1.91525 -0.00102 -0.00120 0.00042 -0.00078 1.91447 A4 1.93848 -0.00265 0.00002 0.00144 0.00146 1.93994 A5 1.85979 0.00085 -0.00022 -0.00151 -0.00173 1.85806 A6 1.80706 0.00038 -0.00015 0.00022 0.00007 1.80713 A7 1.92787 -0.00069 -0.00141 0.00078 -0.00063 1.92724 A8 1.89301 0.00069 0.00033 -0.00117 -0.00084 1.89217 A9 1.94559 0.00046 0.00155 -0.00010 0.00145 1.94704 A10 1.89839 -0.00045 -0.00080 0.00129 0.00049 1.89887 A11 1.90136 0.00009 -0.00002 -0.00017 -0.00019 1.90116 A12 1.89683 -0.00011 0.00032 -0.00061 -0.00029 1.89654 A13 1.93837 0.00072 0.00005 -0.00132 -0.00127 1.93710 A14 2.12283 0.00033 0.00039 -0.00018 0.00021 2.12304 A15 2.17202 -0.00026 -0.00037 0.00019 -0.00018 2.17184 A16 1.98832 -0.00007 -0.00002 -0.00000 -0.00003 1.98830 A17 2.18030 0.00003 -0.00000 0.00014 0.00014 2.18044 A18 2.05529 0.00056 0.00047 -0.00078 -0.00031 2.05499 A19 2.04473 -0.00058 -0.00036 0.00060 0.00024 2.04497 A20 2.10748 -0.00018 -0.00020 0.00050 0.00031 2.10779 A21 2.05384 -0.00059 0.00000 0.00001 0.00001 2.05385 A22 2.12181 0.00077 0.00019 -0.00053 -0.00034 2.12147 A23 1.96147 0.00297 0.00077 -0.00126 -0.00049 1.96098 A24 2.23423 -0.00445 -0.00102 0.00104 0.00001 2.23424 A25 2.08435 0.00149 0.00052 -0.00065 -0.00013 2.08422 A26 2.13720 -0.00073 -0.00069 0.00062 -0.00007 2.13713 A27 2.11872 -0.00110 0.00115 -0.00038 0.00078 2.11950 A28 2.02658 0.00185 -0.00036 -0.00038 -0.00074 2.02584 A29 2.11698 -0.00012 0.00020 -0.00038 -0.00018 2.11680 A30 2.03424 -0.00013 -0.00060 0.00031 -0.00028 2.03396 A31 2.13134 0.00025 0.00045 -0.00003 0.00043 2.13176 A32 2.11763 0.00065 0.00045 0.00019 0.00064 2.11827 A33 2.09502 -0.00078 -0.00037 -0.00023 -0.00060 2.09442 A34 2.07048 0.00013 -0.00009 0.00006 -0.00003 2.07046 A35 1.95220 0.00012 0.00083 -0.00051 0.00032 1.95252 A36 1.96614 -0.00001 -0.00034 -0.00046 -0.00079 1.96535 A37 1.92415 0.00020 -0.00034 0.00024 -0.00011 1.92404 A38 1.89116 -0.00059 -0.00027 -0.00041 -0.00069 1.89047 A39 1.85842 -0.00003 -0.00030 0.00099 0.00069 1.85911 A40 1.86664 0.00031 0.00041 0.00026 0.00067 1.86731 A41 2.12539 -0.00040 0.00005 0.00028 0.00033 2.12572 A42 2.08357 0.00052 0.00065 -0.00061 0.00004 2.08361 A43 2.07423 -0.00012 -0.00071 0.00033 -0.00037 2.07386 A44 2.05521 0.00039 -0.00002 -0.00027 -0.00029 2.05492 A45 2.00599 -0.00062 -0.00142 0.00102 -0.00039 2.00560 A46 2.22138 0.00023 0.00148 -0.00077 0.00071 2.22209 A47 2.11921 -0.00040 -0.00024 -0.00006 -0.00030 2.11891 A48 2.13214 -0.00010 0.00075 -0.00004 0.00072 2.13286 A49 2.03110 0.00051 -0.00050 0.00006 -0.00045 2.03065 A50 2.07310 -0.00014 0.00008 0.00026 0.00034 2.07344 A51 2.11701 0.00018 0.00001 -0.00020 -0.00019 2.11682 A52 2.09307 -0.00004 -0.00009 -0.00007 -0.00016 2.09291 A53 2.12258 0.00042 0.00019 -0.00024 -0.00005 2.12253 A54 2.08145 -0.00046 -0.00023 0.00007 -0.00017 2.08128 A55 2.07914 0.00005 0.00004 0.00017 0.00022 2.07935 A56 2.03088 -0.00069 0.00039 -0.00040 -0.00002 2.03086 A57 2.10698 -0.00010 -0.00047 0.00024 -0.00023 2.10675 A58 2.14087 0.00083 0.00021 0.00017 0.00038 2.14125 A59 2.09423 -0.00075 0.00057 0.00074 0.00132 2.09555 A60 2.13839 0.00152 0.00197 0.00076 0.00274 2.14113 A61 1.99271 -0.00077 0.00023 -0.00071 -0.00047 1.99224 A62 1.70929 0.00066 0.00148 -0.00241 -0.00093 1.70835 A63 1.86864 0.00051 -0.00026 0.00073 0.00047 1.86911 A64 1.90863 0.00004 -0.00097 0.00221 0.00124 1.90988 A65 1.94364 -0.00099 -0.00207 0.00426 0.00219 1.94583 A66 1.89147 -0.00037 0.00157 -0.00409 -0.00252 1.88895 A67 2.10117 0.00028 0.00043 -0.00089 -0.00047 2.10070 A68 2.07101 -0.00131 0.00416 -0.01232 -0.00840 2.06261 A69 2.04430 0.00050 -0.00052 -0.00385 -0.00463 2.03967 A70 2.08131 0.00061 -0.00083 -0.00308 -0.00417 2.07714 A71 1.95717 -0.00002 -0.00226 0.00242 0.00015 1.95732 A72 1.91376 -0.00013 -0.00001 0.00201 0.00200 1.91576 A73 1.89247 0.00005 0.00232 -0.00471 -0.00239 1.89008 A74 1.89774 0.00002 -0.00045 0.00157 0.00112 1.89886 A75 1.90654 -0.00009 0.00004 -0.00097 -0.00094 1.90561 A76 1.89525 0.00017 0.00044 -0.00042 0.00002 1.89527 A77 1.96707 -0.00094 -0.00043 0.00127 0.00084 1.96791 A78 1.92638 0.00081 0.00036 -0.00024 0.00012 1.92651 A79 1.85000 -0.00012 -0.00042 -0.00131 -0.00173 1.84826 A80 1.95472 0.00017 0.00025 0.00125 0.00150 1.95622 A81 1.88439 0.00031 -0.00031 -0.00069 -0.00100 1.88339 A82 1.87536 -0.00023 0.00054 -0.00052 0.00002 1.87538 A83 1.91526 -0.00025 -0.00052 -0.00041 -0.00093 1.91432 A84 1.93149 0.00025 -0.00003 0.00035 0.00032 1.93181 A85 1.94823 -0.00018 0.00068 0.00026 0.00094 1.94917 A86 1.88950 0.00005 -0.00013 -0.00022 -0.00034 1.88916 A87 1.87655 0.00019 -0.00012 0.00027 0.00015 1.87670 A88 1.90107 -0.00006 0.00010 -0.00028 -0.00018 1.90089 A89 1.90616 0.00043 0.00026 0.00040 0.00066 1.90682 A90 1.96067 -0.00002 -0.00050 0.00112 0.00062 1.96129 A91 1.94158 -0.00019 0.00004 -0.00060 -0.00056 1.94101 A92 1.87652 -0.00037 -0.00026 -0.00034 -0.00060 1.87592 A93 1.88716 -0.00011 -0.00017 0.00023 0.00006 1.88722 A94 1.88927 0.00024 0.00063 -0.00084 -0.00021 1.88906 D1 3.07313 0.00083 -0.00314 0.00097 -0.00217 3.07096 D2 0.99414 0.00137 -0.00154 -0.00035 -0.00188 0.99226 D3 -1.09355 0.00078 -0.00309 0.00122 -0.00187 -1.09542 D4 -1.00037 -0.00085 -0.00197 0.00250 0.00053 -0.99983 D5 -3.07936 -0.00032 -0.00036 0.00119 0.00082 -3.07854 D6 1.11613 -0.00090 -0.00192 0.00276 0.00084 1.11698 D7 0.99381 -0.00048 -0.00256 0.00360 0.00105 0.99485 D8 -1.08519 0.00006 -0.00095 0.00229 0.00133 -1.08385 D9 3.11031 -0.00053 -0.00251 0.00386 0.00135 3.11166 D10 0.41941 0.00042 0.00535 0.00101 0.00636 0.42578 D11 -1.79649 0.00025 0.00390 -0.00030 0.00361 -1.79288 D12 2.53018 0.00061 0.00420 -0.00043 0.00376 2.53394 D13 1.51335 -0.00078 -0.00041 0.00203 0.00161 1.51497 D14 -1.71487 -0.00048 0.00358 -0.01000 -0.00642 -1.72129 D15 -2.53654 -0.00026 0.00116 0.00191 0.00307 -2.53347 D16 0.51842 0.00004 0.00515 -0.01012 -0.00497 0.51346 D17 -0.54672 -0.00023 0.00082 0.00091 0.00174 -0.54498 D18 2.50825 0.00007 0.00481 -0.01111 -0.00630 2.50195 D19 3.11801 -0.00035 0.00052 0.00305 0.00358 3.12159 D20 0.06024 -0.00042 -0.00106 0.00359 0.00253 0.06277 D21 -0.02007 0.00016 0.00162 0.00130 0.00292 -0.01715 D22 -3.07784 0.00009 0.00004 0.00183 0.00187 -3.07597 D23 3.11409 0.00030 0.00011 -0.00422 -0.00410 3.10998 D24 -0.06483 0.00064 0.00191 -0.00713 -0.00521 -0.07004 D25 -0.03113 -0.00021 -0.00102 -0.00240 -0.00342 -0.03455 D26 3.07314 0.00012 0.00078 -0.00531 -0.00453 3.06861 D27 -3.06014 -0.00037 -0.00195 0.00010 -0.00185 -3.06199 D28 0.09324 -0.00012 -0.00121 0.00126 0.00005 0.09329 D29 -0.00190 -0.00025 -0.00034 -0.00050 -0.00084 -0.00274 D30 -3.13171 0.00000 0.00039 0.00067 0.00106 -3.13065 D31 -1.57664 0.00029 0.01298 -0.04020 -0.02722 -1.60386 D32 1.55440 0.00028 0.01299 -0.03891 -0.02592 1.52848 D33 1.64218 0.00020 0.01151 -0.03969 -0.02818 1.61400 D34 -1.50997 0.00019 0.01152 -0.03840 -0.02688 -1.53685 D35 2.94796 -0.00009 0.00361 -0.01358 -0.00997 2.93799 D36 -0.11528 -0.00002 0.00008 -0.00279 -0.00272 -0.11800 D37 -0.18174 0.00017 0.00435 -0.01241 -0.00806 -0.18980 D38 3.03819 0.00024 0.00082 -0.00163 -0.00080 3.03739 D39 -2.97958 -0.00040 -0.00380 0.01457 0.01076 -2.96882 D40 0.20348 -0.00090 -0.00711 0.01885 0.01174 0.21522 D41 0.07003 -0.00004 0.00044 0.00178 0.00221 0.07224 D42 -3.03009 -0.00054 -0.00287 0.00606 0.00320 -3.02690 D43 0.00624 0.00021 0.00008 0.00094 0.00101 0.00725 D44 -3.09594 -0.00013 -0.00181 0.00401 0.00220 -3.09373 D45 3.10841 0.00062 0.00325 -0.00314 0.00011 3.10852 D46 0.00624 0.00028 0.00136 -0.00007 0.00130 0.00754 D47 0.67682 -0.00025 0.00255 -0.00929 -0.00674 0.67008 D48 -1.45850 0.00045 0.00254 -0.00803 -0.00549 -1.46399 D49 2.74107 -0.00008 0.00247 -0.00821 -0.00574 2.73533 D50 -2.42581 -0.00066 -0.00055 -0.00528 -0.00583 -2.43163 D51 1.72206 0.00003 -0.00056 -0.00402 -0.00458 1.71748 D52 -0.36155 -0.00050 -0.00063 -0.00421 -0.00483 -0.36638 D53 3.10900 -0.00002 0.00026 0.00107 0.00132 3.11032 D54 -0.03001 0.00001 0.00027 0.00038 0.00064 -0.02937 D55 -0.02218 -0.00001 0.00025 -0.00020 0.00005 -0.02214 D56 3.12200 0.00003 0.00026 -0.00089 -0.00063 3.12136 D57 -3.13294 -0.00010 -0.00107 -0.00001 -0.00109 -3.13402 D58 0.01576 -0.00001 -0.00082 0.00070 -0.00012 0.01564 D59 -0.00162 -0.00011 -0.00106 0.00124 0.00018 -0.00144 D60 -3.13611 -0.00002 -0.00081 0.00195 0.00114 -3.13496 D61 0.02891 0.00019 0.00093 -0.00119 -0.00026 0.02865 D62 3.13617 0.00031 0.00227 -0.00177 0.00050 3.13667 D63 -3.11526 0.00016 0.00093 -0.00050 0.00042 -3.11484 D64 -0.00800 0.00028 0.00227 -0.00109 0.00118 -0.00682 D65 -0.01242 -0.00027 -0.00137 0.00162 0.00025 -0.01217 D66 3.08653 0.00002 -0.00097 0.00024 -0.00072 3.08581 D67 -3.11489 -0.00039 -0.00283 0.00224 -0.00059 -3.11548 D68 -0.01593 -0.00010 -0.00243 0.00087 -0.00156 -0.01749 D69 2.32900 0.00030 0.00751 -0.00220 0.00532 2.33431 D70 -0.71394 -0.00016 0.00613 -0.00229 0.00383 -0.71010 D71 -0.85078 0.00044 0.00897 -0.00283 0.00613 -0.84464 D72 2.38947 -0.00003 0.00758 -0.00293 0.00465 2.39412 D73 -0.01008 0.00016 0.00061 -0.00064 -0.00003 -0.01011 D74 3.12602 0.00010 0.00028 -0.00019 0.00009 3.12611 D75 -3.11138 -0.00010 0.00020 0.00066 0.00086 -3.11052 D76 0.02471 -0.00016 -0.00012 0.00110 0.00098 0.02570 D77 0.01741 0.00004 0.00064 -0.00083 -0.00019 0.01722 D78 -3.13128 -0.00005 0.00039 -0.00154 -0.00115 -3.13243 D79 -3.11876 0.00010 0.00096 -0.00127 -0.00031 -3.11907 D80 0.01573 0.00001 0.00071 -0.00198 -0.00127 0.01446 D81 0.31708 -0.00011 -0.00484 0.00609 0.00126 0.31834 D82 3.07876 -0.00028 0.00428 0.00843 0.01271 3.09148 D83 -2.92526 0.00031 -0.00346 0.00619 0.00273 -2.92253 D84 -0.16358 0.00014 0.00565 0.00853 0.01419 -0.14939 D85 3.08344 -0.00014 -0.00628 -0.01191 -0.01819 3.06525 D86 1.07090 0.00052 -0.00455 -0.01580 -0.02034 1.05057 D87 -1.23235 -0.00025 -0.00419 -0.01681 -0.02100 -1.25335 D88 -0.41793 -0.00033 0.00240 -0.00943 -0.00704 -0.42497 D89 -2.43046 0.00033 0.00413 -0.01331 -0.00919 -2.43965 D90 1.54947 -0.00044 0.00448 -0.01433 -0.00985 1.53962 D91 2.14243 -0.00010 -0.01723 0.05481 0.03756 2.18000 D92 -1.43680 -0.00040 -0.01059 0.00823 -0.00234 -1.43914 D93 -2.18807 0.00048 -0.01745 0.05579 0.03832 -2.14975 D94 0.51588 0.00018 -0.01081 0.00921 -0.00158 0.51430 D95 0.16130 -0.00031 -0.01726 0.05462 0.03734 0.19863 D96 2.86525 -0.00061 -0.01062 0.00803 -0.00257 2.86268 D97 1.50292 -0.00025 0.05438 -0.10622 -0.05183 1.45108 D98 -0.60704 -0.00017 0.05644 -0.11119 -0.05474 -0.66178 D99 -2.67371 -0.00033 0.05455 -0.10908 -0.05450 -2.72821 D100 -1.19164 0.00010 0.04749 -0.05838 -0.01091 -1.20255 D101 2.98159 0.00017 0.04955 -0.06335 -0.01382 2.96778 D102 0.91492 0.00002 0.04766 -0.06123 -0.01358 0.90134 D103 -1.60502 0.00019 0.00399 -0.00352 0.00046 -1.60456 D104 2.47815 0.00004 0.00370 -0.00596 -0.00226 2.47589 D105 0.45259 -0.00003 0.00311 -0.00449 -0.00138 0.45121 D106 1.09625 -0.00061 0.01191 -0.05279 -0.04088 1.05537 D107 -1.10376 -0.00076 0.01162 -0.05522 -0.04361 -1.14737 D108 -3.12932 -0.00083 0.01103 -0.05376 -0.04273 3.11114 D109 3.07394 -0.00033 -0.00492 -0.00177 -0.00669 3.06724 D110 0.98978 -0.00039 -0.00441 -0.00147 -0.00588 0.98390 D111 -1.13066 -0.00037 -0.00498 -0.00154 -0.00652 -1.13718 D112 -1.02457 0.00015 -0.00457 -0.00010 -0.00467 -1.02924 D113 -3.10873 0.00009 -0.00406 0.00021 -0.00385 -3.11259 D114 1.05401 0.00011 -0.00463 0.00013 -0.00450 1.04951 D115 1.03666 0.00017 -0.00396 -0.00045 -0.00441 1.03225 D116 -1.04750 0.00011 -0.00345 -0.00014 -0.00360 -1.05109 D117 3.11525 0.00013 -0.00402 -0.00022 -0.00424 3.11101 D118 -2.97544 -0.00027 -0.00168 0.00354 0.00186 -2.97358 D119 1.22737 -0.00008 -0.00121 0.00299 0.00178 1.22915 D120 -0.89373 -0.00024 -0.00170 0.00371 0.00201 -0.89172 D121 1.10080 0.00021 -0.00158 0.00111 -0.00048 1.10032 D122 -0.97957 0.00040 -0.00112 0.00056 -0.00056 -0.98013 D123 -3.10066 0.00024 -0.00161 0.00128 -0.00033 -3.10099 D124 -0.96579 -0.00012 -0.00169 0.00156 -0.00012 -0.96592 D125 -3.04616 0.00007 -0.00122 0.00102 -0.00020 -3.04637 D126 1.11592 -0.00009 -0.00171 0.00174 0.00002 1.11595 Item Value Threshold Converged? Maximum Force 0.004450 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.174971 0.001800 NO RMS Displacement 0.038113 0.001200 NO Predicted change in Energy=-5.127892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.162440 0.424086 1.795664 2 6 0 -5.977131 1.685265 1.565041 3 8 0 -5.905578 -0.630071 2.272715 4 8 0 -1.687837 -1.122606 -2.190660 5 6 0 -2.507994 -0.783552 -1.396011 6 7 0 -2.239667 0.194056 -0.440769 7 6 0 -3.147751 0.655582 0.499249 8 8 0 -2.864322 1.554346 1.232423 9 7 0 -4.380767 0.027329 0.565459 10 6 0 -4.711820 -0.927087 -0.386945 11 6 0 -3.857853 -1.326112 -1.322830 12 1 0 -4.400453 0.614508 2.526958 13 1 0 -5.334674 2.498528 1.259405 14 1 0 -6.462504 1.954538 2.496420 15 6 0 -0.966684 0.840625 -0.490346 16 6 0 -6.106543 -1.539179 -0.447769 17 1 0 -4.131323 -2.028942 -2.079190 18 1 0 -6.737989 1.534925 0.808334 19 1 0 -6.818591 -0.536417 2.036014 20 9 0 -7.051598 -0.642548 -0.192911 21 9 0 -6.254228 -2.543204 0.386550 22 9 0 -6.347215 -2.003366 -1.653729 23 6 0 0.105298 0.366988 0.229254 24 6 0 1.358819 0.968098 0.159153 25 6 0 1.491532 2.096670 -0.642444 26 6 0 0.421833 2.601079 -1.359770 27 6 0 -0.790717 1.958328 -1.280513 28 1 0 -0.022758 -0.489989 0.861984 29 6 0 2.420197 0.326023 1.017122 30 17 0 2.985407 2.988439 -0.751250 31 1 0 0.522703 3.479078 -1.965880 32 9 0 -1.811891 2.427186 -1.969522 33 7 0 3.638997 0.102401 0.416763 34 8 0 2.166543 -0.052106 2.114600 35 1 0 3.880438 0.588231 -0.418053 36 16 0 4.952773 -0.537790 1.243283 37 7 0 5.977899 -0.653705 -0.021350 38 8 0 4.563671 -1.819886 1.717233 39 8 0 5.465604 0.436523 2.143937 40 6 0 7.285829 -0.000843 0.085775 41 6 0 5.839271 -1.848243 -0.889019 42 1 0 8.005867 -0.613625 0.613128 43 1 0 7.183163 0.936924 0.603741 44 1 0 7.649818 0.195044 -0.912345 45 6 0 6.740441 -3.004362 -0.452344 46 6 0 6.058309 -1.470592 -2.353469 47 1 0 4.812701 -2.170382 -0.787440 48 1 0 6.545391 -3.873819 -1.071607 49 1 0 6.546456 -3.272091 0.578333 50 1 0 7.790982 -2.756073 -0.559382 51 1 0 5.787641 -2.310962 -2.983950 52 1 0 7.093339 -1.223704 -2.565986 53 1 0 5.442430 -0.624036 -2.636748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2268623 0.0427004 0.0411887 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.2380729060 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.006847 -0.000587 0.000604 Ang= -0.79 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35061825 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515294 -0.000183316 -0.000401031 2 6 -0.000979294 -0.000667812 0.000686007 3 8 -0.001571298 -0.001657643 0.002198465 4 8 0.000520998 -0.000211633 0.000911582 5 6 -0.001502872 -0.000152918 -0.002241360 6 7 0.000758505 0.000719717 0.000769501 7 6 0.000175893 -0.000640671 0.001279277 8 8 -0.000233337 0.000457749 -0.000431894 9 7 -0.001387060 0.002620400 -0.001484966 10 6 0.001459575 -0.001661127 0.000995264 11 6 0.000604340 0.000894962 0.000601099 12 1 0.000315363 0.000560774 0.000931515 13 1 0.000183170 0.000063066 -0.000513963 14 1 0.000958796 0.000362304 -0.000071144 15 6 0.000194907 -0.000414250 -0.000179948 16 6 0.001518172 -0.001578147 -0.003204878 17 1 -0.000060490 0.000160505 -0.000439698 18 1 0.000126619 0.000419671 -0.000160280 19 1 -0.001144061 0.000826283 -0.000711689 20 9 -0.001110099 0.000443576 -0.000945455 21 9 0.000933965 0.000487577 0.001022740 22 9 -0.000968605 -0.000200553 0.001688216 23 6 -0.000534751 -0.000887344 -0.000298666 24 6 0.001161550 0.000914225 0.001303526 25 6 0.000264456 -0.000177827 -0.001001739 26 6 -0.000458449 -0.000688317 0.000796979 27 6 -0.000215046 0.000416277 -0.000968689 28 1 0.000321904 0.000347722 -0.000053418 29 6 -0.000556625 -0.001842091 -0.000631966 30 17 -0.000140034 0.000150389 -0.000191957 31 1 0.000111641 -0.000107158 0.000025067 32 9 -0.000013610 -0.000233188 0.000174291 33 7 -0.000932121 0.000532363 -0.000040193 34 8 0.000316075 0.000236156 0.000783424 35 1 0.000494805 0.000198935 -0.000045848 36 16 0.000346899 0.000241740 -0.000682564 37 7 0.000094887 -0.000805635 0.000550138 38 8 0.000402826 0.001451517 0.000548382 39 8 -0.000620998 0.000015723 0.000079018 40 6 -0.000061897 -0.000533252 -0.000107297 41 6 -0.000680047 0.000039194 -0.000074552 42 1 -0.000067032 0.000319260 -0.000631399 43 1 0.000123104 -0.000285474 0.000042463 44 1 -0.000247732 -0.000194307 -0.000202624 45 6 0.000761640 -0.000402397 0.000097173 46 6 -0.000132749 0.000362360 0.000289050 47 1 0.000038474 0.000246695 -0.000215723 48 1 0.000029509 -0.000078858 0.000102404 49 1 -0.000060769 0.000169228 -0.000008117 50 1 0.000054895 0.000406359 0.000033749 51 1 0.000083646 0.000380068 0.000056853 52 1 -0.000269487 -0.000553235 -0.000077029 53 1 0.000076557 -0.000287644 0.000051903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204878 RMS 0.000785322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005137234 RMS 0.000683702 Search for a local minimum. Step number 37 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 37 DE= -6.88D-05 DEPred=-5.13D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.3152D-01 4.7498D-01 Trust test= 1.34D+00 RLast= 1.58D-01 DXMaxT set to 4.94D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00036 0.00210 0.00231 0.00239 0.00284 Eigenvalues --- 0.00409 0.00461 0.00629 0.00660 0.00824 Eigenvalues --- 0.00864 0.00893 0.01003 0.01176 0.01185 Eigenvalues --- 0.01315 0.01339 0.01441 0.01577 0.01610 Eigenvalues --- 0.01705 0.01814 0.01967 0.02045 0.02102 Eigenvalues --- 0.02278 0.02320 0.02523 0.02723 0.02851 Eigenvalues --- 0.03643 0.04294 0.04806 0.05209 0.05276 Eigenvalues --- 0.05338 0.05455 0.05588 0.05605 0.05618 Eigenvalues --- 0.05713 0.05889 0.06119 0.06343 0.06868 Eigenvalues --- 0.07260 0.07676 0.08747 0.11242 0.11828 Eigenvalues --- 0.12381 0.12452 0.14842 0.15345 0.15783 Eigenvalues --- 0.15809 0.15907 0.15969 0.15995 0.16001 Eigenvalues --- 0.16006 0.16009 0.16037 0.16054 0.16074 Eigenvalues --- 0.16191 0.16285 0.16331 0.16664 0.17627 Eigenvalues --- 0.17986 0.18179 0.19077 0.20277 0.21863 Eigenvalues --- 0.22401 0.22950 0.23211 0.23674 0.23741 Eigenvalues --- 0.24116 0.24468 0.24630 0.24858 0.24965 Eigenvalues --- 0.24991 0.25017 0.25159 0.25233 0.25791 Eigenvalues --- 0.25968 0.26895 0.27508 0.27816 0.28016 Eigenvalues --- 0.28261 0.28601 0.29107 0.30298 0.31352 Eigenvalues --- 0.31909 0.32481 0.32843 0.33000 0.33326 Eigenvalues --- 0.33478 0.33612 0.33704 0.33746 0.33764 Eigenvalues --- 0.33823 0.33855 0.33886 0.33899 0.33952 Eigenvalues --- 0.34089 0.34143 0.34457 0.34502 0.34686 Eigenvalues --- 0.35298 0.35821 0.36469 0.36716 0.37343 Eigenvalues --- 0.38552 0.38996 0.39272 0.39715 0.40328 Eigenvalues --- 0.41934 0.42286 0.42553 0.43345 0.44085 Eigenvalues --- 0.47337 0.48507 0.49348 0.50262 0.52750 Eigenvalues --- 0.54773 0.55036 0.56753 0.57498 0.58947 Eigenvalues --- 0.62457 0.62474 0.71346 0.74454 0.88750 Eigenvalues --- 0.89414 0.92914 13.82456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 RFO step: Lambda=-8.12220892D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37901 -1.37901 Iteration 1 RMS(Cart)= 0.04605854 RMS(Int)= 0.00082962 Iteration 2 RMS(Cart)= 0.00107582 RMS(Int)= 0.00007018 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00007017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87057 0.00016 0.00034 -0.00057 -0.00023 2.87034 R2 2.59868 0.00140 0.00029 -0.00026 0.00004 2.59872 R3 2.85457 -0.00106 -0.00322 0.00370 0.00048 2.85505 R4 2.02798 -0.00037 0.00038 -0.00011 0.00028 2.02826 R5 2.04192 0.00001 0.00013 -0.00025 -0.00012 2.04180 R6 2.04890 0.00045 -0.00038 0.00024 -0.00014 2.04877 R7 2.04764 -0.00037 -0.00006 0.00026 0.00020 2.04784 R8 1.79115 -0.00126 -0.00011 0.00070 0.00059 1.79174 R9 2.25114 -0.00028 -0.00015 0.00017 0.00001 2.25116 R10 2.63222 0.00038 -0.00012 0.00021 0.00009 2.63231 R11 2.75268 0.00000 0.00030 -0.00024 0.00006 2.75274 R12 2.61934 -0.00046 -0.00074 0.00097 0.00023 2.61957 R13 2.69973 -0.00097 -0.00022 0.00049 0.00027 2.69999 R14 2.25635 0.00009 -0.00010 -0.00007 -0.00017 2.25618 R15 2.61808 -0.00086 -0.00040 0.00126 0.00087 2.61895 R16 2.62365 -0.00188 0.00065 -0.00067 -0.00002 2.62363 R17 2.51011 0.00033 -0.00023 0.00008 -0.00015 2.50996 R18 2.88058 0.00035 -0.00090 0.00074 -0.00016 2.88042 R19 2.01841 -0.00021 0.00013 -0.00001 0.00012 2.01854 R20 2.59884 -0.00029 -0.00013 0.00052 0.00040 2.59923 R21 2.60795 -0.00067 -0.00100 0.00081 -0.00019 2.60777 R22 2.50845 -0.00142 -0.00009 0.00026 0.00017 2.50862 R23 2.48265 -0.00140 -0.00004 0.00078 0.00074 2.48338 R24 2.48392 0.00191 0.00000 -0.00090 -0.00090 2.48301 R25 2.63043 0.00019 0.00021 -0.00049 -0.00027 2.63015 R26 2.02752 -0.00029 0.00009 -0.00003 0.00006 2.02758 R27 2.62790 -0.00071 0.00036 0.00016 0.00051 2.62842 R28 2.85023 0.00017 0.00044 -0.00051 -0.00007 2.85015 R29 2.61387 0.00048 0.00016 -0.00063 -0.00047 2.61340 R30 3.29417 0.00013 -0.00031 0.00030 -0.00000 3.29417 R31 2.59773 -0.00058 -0.00005 0.00047 0.00043 2.59816 R32 2.02512 0.00002 0.00000 -0.00002 -0.00002 2.02510 R33 2.49083 0.00025 0.00005 -0.00027 -0.00022 2.49061 R34 2.60200 0.00135 -0.00001 0.00027 0.00026 2.60226 R35 2.24534 -0.00074 -0.00028 0.00031 0.00003 2.24537 R36 1.88143 0.00011 -0.00014 0.00023 0.00009 1.88153 R37 3.17282 0.00038 -0.00342 0.00192 -0.00149 3.17133 R38 3.08414 -0.00085 0.00148 0.00025 0.00173 3.08587 R39 2.68567 -0.00142 0.00029 0.00026 0.00055 2.68622 R40 2.68810 -0.00053 0.00000 0.00011 0.00011 2.68822 R41 2.76984 -0.00047 0.00140 -0.00137 0.00003 2.76987 R42 2.80227 0.00012 -0.00208 0.00092 -0.00117 2.80111 R43 2.04585 0.00066 -0.00057 0.00078 0.00021 2.04605 R44 2.03375 0.00010 0.00047 -0.00070 -0.00023 2.03352 R45 2.04152 -0.00020 -0.00052 -0.00016 -0.00068 2.04084 R46 2.89036 -0.00067 -0.00025 -0.00042 -0.00066 2.88969 R47 2.88777 0.00027 0.00077 -0.00066 0.00011 2.88787 R48 2.04225 -0.00028 0.00011 -0.00004 0.00007 2.04232 R49 2.05058 0.00003 0.00006 -0.00027 -0.00021 2.05038 R50 2.04545 -0.00009 0.00034 0.00046 0.00080 2.04625 R51 2.04993 0.00039 0.00012 0.00001 0.00013 2.05007 R52 2.05015 -0.00017 0.00009 0.00019 0.00027 2.05042 R53 2.05051 -0.00053 -0.00023 0.00035 0.00012 2.05063 R54 2.04947 0.00015 -0.00033 -0.00004 -0.00036 2.04910 A1 1.98153 0.00160 -0.00100 -0.00033 -0.00134 1.98019 A2 1.95191 0.00084 0.00215 -0.00202 0.00014 1.95204 A3 1.91447 -0.00108 -0.00108 0.00164 0.00056 1.91503 A4 1.93994 -0.00297 0.00201 -0.00159 0.00042 1.94036 A5 1.85806 0.00098 -0.00239 0.00226 -0.00013 1.85793 A6 1.80713 0.00053 0.00010 0.00043 0.00053 1.80766 A7 1.92724 -0.00056 -0.00086 0.00228 0.00142 1.92866 A8 1.89217 0.00079 -0.00116 0.00032 -0.00084 1.89133 A9 1.94704 0.00020 0.00200 -0.00319 -0.00119 1.94585 A10 1.89887 -0.00053 0.00067 0.00048 0.00115 1.90003 A11 1.90116 0.00014 -0.00026 0.00028 0.00001 1.90118 A12 1.89654 -0.00004 -0.00040 -0.00013 -0.00053 1.89601 A13 1.93710 0.00100 -0.00175 0.00154 -0.00021 1.93690 A14 2.12304 0.00022 0.00028 -0.00078 -0.00050 2.12254 A15 2.17184 -0.00018 -0.00024 0.00069 0.00045 2.17229 A16 1.98830 -0.00004 -0.00004 0.00009 0.00005 1.98835 A17 2.18044 -0.00003 0.00019 -0.00010 0.00009 2.18053 A18 2.05499 0.00053 -0.00042 -0.00047 -0.00090 2.05409 A19 2.04497 -0.00049 0.00033 0.00048 0.00082 2.04578 A20 2.10779 -0.00019 0.00042 -0.00004 0.00038 2.10817 A21 2.05385 -0.00071 0.00002 -0.00001 0.00001 2.05386 A22 2.12147 0.00090 -0.00047 0.00008 -0.00039 2.12107 A23 1.96098 0.00361 -0.00068 -0.00011 -0.00081 1.96017 A24 2.23424 -0.00514 0.00002 0.00103 0.00103 2.23526 A25 2.08422 0.00154 -0.00018 -0.00053 -0.00072 2.08350 A26 2.13713 -0.00061 -0.00010 0.00091 0.00081 2.13794 A27 2.11950 -0.00186 0.00107 -0.00209 -0.00102 2.11848 A28 2.02584 0.00249 -0.00102 0.00106 0.00003 2.02587 A29 2.11680 -0.00015 -0.00025 -0.00008 -0.00033 2.11646 A30 2.03396 -0.00007 -0.00039 0.00088 0.00048 2.03444 A31 2.13176 0.00023 0.00059 -0.00084 -0.00025 2.13151 A32 2.11827 0.00057 0.00088 -0.00066 0.00022 2.11849 A33 2.09442 -0.00067 -0.00083 0.00063 -0.00020 2.09422 A34 2.07046 0.00010 -0.00003 0.00001 -0.00003 2.07043 A35 1.95252 -0.00010 0.00044 -0.00077 -0.00034 1.95218 A36 1.96535 0.00015 -0.00110 0.00126 0.00017 1.96551 A37 1.92404 0.00045 -0.00015 0.00013 -0.00002 1.92402 A38 1.89047 -0.00055 -0.00095 0.00139 0.00044 1.89092 A39 1.85911 -0.00009 0.00095 -0.00054 0.00041 1.85952 A40 1.86731 0.00012 0.00092 -0.00158 -0.00065 1.86665 A41 2.12572 -0.00047 0.00046 -0.00000 0.00046 2.12618 A42 2.08361 0.00054 0.00005 -0.00067 -0.00062 2.08299 A43 2.07386 -0.00008 -0.00051 0.00068 0.00016 2.07402 A44 2.05492 0.00048 -0.00040 -0.00014 -0.00054 2.05439 A45 2.00560 -0.00067 -0.00054 0.00049 -0.00005 2.00554 A46 2.22209 0.00019 0.00098 -0.00039 0.00059 2.22268 A47 2.11891 -0.00032 -0.00042 0.00064 0.00022 2.11913 A48 2.13286 -0.00023 0.00099 -0.00071 0.00027 2.13313 A49 2.03065 0.00055 -0.00062 0.00020 -0.00042 2.03023 A50 2.07344 -0.00020 0.00047 -0.00020 0.00027 2.07371 A51 2.11682 0.00021 -0.00026 0.00011 -0.00014 2.11668 A52 2.09291 -0.00000 -0.00021 0.00009 -0.00012 2.09279 A53 2.12253 0.00040 -0.00007 -0.00027 -0.00034 2.12218 A54 2.08128 -0.00039 -0.00023 0.00059 0.00036 2.08164 A55 2.07935 -0.00002 0.00030 -0.00030 -0.00000 2.07935 A56 2.03086 -0.00069 -0.00002 0.00069 0.00067 2.03153 A57 2.10675 -0.00010 -0.00032 -0.00007 -0.00039 2.10636 A58 2.14125 0.00082 0.00052 -0.00100 -0.00048 2.14076 A59 2.09555 -0.00073 0.00182 -0.00171 0.00008 2.09563 A60 2.14113 0.00136 0.00378 -0.00480 -0.00105 2.14008 A61 1.99224 -0.00067 -0.00065 0.00004 -0.00064 1.99159 A62 1.70835 -0.00007 -0.00128 -0.00374 -0.00502 1.70333 A63 1.86911 0.00064 0.00065 -0.00078 -0.00012 1.86899 A64 1.90988 0.00017 0.00172 0.00140 0.00311 1.91299 A65 1.94583 -0.00075 0.00303 0.00065 0.00367 1.94950 A66 1.88895 -0.00001 -0.00348 0.00073 -0.00274 1.88621 A67 2.10070 0.00003 -0.00064 0.00080 0.00016 2.10086 A68 2.06261 -0.00114 -0.01159 -0.00119 -0.01331 2.04930 A69 2.03967 0.00095 -0.00638 0.00393 -0.00312 2.03655 A70 2.07714 0.00009 -0.00575 0.00513 -0.00131 2.07583 A71 1.95732 0.00040 0.00021 0.00789 0.00810 1.96542 A72 1.91576 -0.00046 0.00276 -0.00250 0.00024 1.91600 A73 1.89008 -0.00016 -0.00330 -0.00793 -0.01122 1.87886 A74 1.89886 -0.00001 0.00155 0.00147 0.00299 1.90185 A75 1.90561 -0.00007 -0.00129 0.00090 -0.00038 1.90523 A76 1.89527 0.00031 0.00003 -0.00005 -0.00004 1.89522 A77 1.96791 -0.00054 0.00115 -0.00290 -0.00176 1.96615 A78 1.92651 0.00040 0.00017 0.00181 0.00198 1.92848 A79 1.84826 0.00003 -0.00239 0.00072 -0.00167 1.84659 A80 1.95622 0.00006 0.00206 0.00021 0.00228 1.95849 A81 1.88339 0.00019 -0.00138 0.00124 -0.00014 1.88324 A82 1.87538 -0.00013 0.00002 -0.00099 -0.00097 1.87441 A83 1.91432 -0.00018 -0.00129 0.00318 0.00189 1.91622 A84 1.93181 0.00025 0.00044 -0.00155 -0.00111 1.93070 A85 1.94917 -0.00020 0.00130 -0.00244 -0.00115 1.94803 A86 1.88916 0.00001 -0.00047 0.00083 0.00036 1.88952 A87 1.87670 0.00013 0.00021 0.00056 0.00077 1.87748 A88 1.90089 -0.00002 -0.00024 -0.00044 -0.00068 1.90021 A89 1.90682 0.00042 0.00091 -0.00018 0.00073 1.90755 A90 1.96129 -0.00015 0.00086 0.00107 0.00193 1.96322 A91 1.94101 -0.00023 -0.00077 -0.00069 -0.00146 1.93955 A92 1.87592 -0.00026 -0.00083 0.00038 -0.00046 1.87546 A93 1.88722 -0.00006 0.00008 0.00008 0.00015 1.88737 A94 1.88906 0.00028 -0.00028 -0.00064 -0.00093 1.88814 D1 3.07096 0.00104 -0.00300 0.00282 -0.00018 3.07078 D2 0.99226 0.00154 -0.00260 0.00069 -0.00191 0.99035 D3 -1.09542 0.00097 -0.00257 0.00258 0.00001 -1.09540 D4 -0.99983 -0.00098 0.00074 -0.00133 -0.00059 -1.00042 D5 -3.07854 -0.00048 0.00113 -0.00345 -0.00232 -3.08085 D6 1.11698 -0.00106 0.00116 -0.00156 -0.00040 1.11657 D7 0.99485 -0.00050 0.00144 -0.00097 0.00047 0.99532 D8 -1.08385 0.00000 0.00184 -0.00310 -0.00126 -1.08511 D9 3.11166 -0.00057 0.00187 -0.00121 0.00066 3.11232 D10 0.42578 0.00032 0.00877 -0.01379 -0.00501 0.42076 D11 -1.79288 0.00035 0.00498 -0.00944 -0.00446 -1.79735 D12 2.53394 0.00061 0.00519 -0.01040 -0.00521 2.52874 D13 1.51497 -0.00081 0.00223 -0.00194 0.00028 1.51525 D14 -1.72129 -0.00042 -0.00886 0.00299 -0.00586 -1.72715 D15 -2.53347 -0.00039 0.00423 -0.00530 -0.00107 -2.53454 D16 0.51346 -0.00000 -0.00685 -0.00036 -0.00721 0.50625 D17 -0.54498 -0.00026 0.00240 -0.00315 -0.00076 -0.54574 D18 2.50195 0.00013 -0.00868 0.00178 -0.00690 2.49505 D19 3.12159 -0.00039 0.00493 -0.00265 0.00228 3.12387 D20 0.06277 -0.00046 0.00349 -0.00141 0.00209 0.06486 D21 -0.01715 0.00017 0.00402 -0.00298 0.00105 -0.01610 D22 -3.07597 0.00009 0.00258 -0.00173 0.00086 -3.07511 D23 3.10998 0.00037 -0.00566 0.00307 -0.00259 3.10740 D24 -0.07004 0.00070 -0.00719 0.00171 -0.00547 -0.07552 D25 -0.03455 -0.00021 -0.00472 0.00340 -0.00132 -0.03587 D26 3.06861 0.00012 -0.00625 0.00204 -0.00420 3.06440 D27 -3.06199 -0.00034 -0.00255 0.00222 -0.00033 -3.06232 D28 0.09329 -0.00018 0.00007 -0.00005 0.00002 0.09331 D29 -0.00274 -0.00021 -0.00115 0.00094 -0.00022 -0.00296 D30 -3.13065 -0.00005 0.00147 -0.00133 0.00013 -3.13052 D31 -1.60386 0.00034 -0.03753 0.00330 -0.03424 -1.63809 D32 1.52848 0.00030 -0.03574 0.00051 -0.03523 1.49324 D33 1.61400 0.00025 -0.03885 0.00447 -0.03438 1.57962 D34 -1.53685 0.00021 -0.03707 0.00168 -0.03538 -1.57223 D35 2.93799 -0.00004 -0.01375 0.00746 -0.00629 2.93171 D36 -0.11800 0.00003 -0.00375 0.00290 -0.00084 -0.11884 D37 -0.18980 0.00013 -0.01112 0.00517 -0.00594 -0.19574 D38 3.03739 0.00020 -0.00111 0.00061 -0.00050 3.03689 D39 -2.96882 -0.00054 0.01484 -0.00773 0.00712 -2.96171 D40 0.21522 -0.00104 0.01619 -0.00414 0.01206 0.22728 D41 0.07224 -0.00007 0.00305 -0.00245 0.00059 0.07284 D42 -3.02690 -0.00057 0.00441 0.00113 0.00554 -3.02136 D43 0.00725 0.00021 0.00140 -0.00087 0.00053 0.00778 D44 -3.09373 -0.00013 0.00304 0.00053 0.00357 -3.09017 D45 3.10852 0.00059 0.00016 -0.00434 -0.00419 3.10433 D46 0.00754 0.00025 0.00180 -0.00295 -0.00115 0.00638 D47 0.67008 -0.00026 -0.00929 0.00510 -0.00419 0.66589 D48 -1.46399 0.00041 -0.00757 0.00293 -0.00464 -1.46863 D49 2.73533 -0.00014 -0.00792 0.00401 -0.00391 2.73142 D50 -2.43163 -0.00067 -0.00804 0.00847 0.00043 -2.43121 D51 1.71748 0.00001 -0.00631 0.00629 -0.00002 1.71746 D52 -0.36638 -0.00055 -0.00666 0.00738 0.00071 -0.36567 D53 3.11032 -0.00005 0.00182 -0.00118 0.00065 3.11097 D54 -0.02937 -0.00001 0.00088 -0.00169 -0.00080 -0.03017 D55 -0.02214 -0.00000 0.00006 0.00157 0.00163 -0.02050 D56 3.12136 0.00004 -0.00088 0.00106 0.00018 3.12155 D57 -3.13402 -0.00007 -0.00150 0.00201 0.00051 -3.13351 D58 0.01564 -0.00000 -0.00017 -0.00180 -0.00197 0.01367 D59 -0.00144 -0.00010 0.00025 -0.00071 -0.00046 -0.00190 D60 -3.13496 -0.00004 0.00158 -0.00451 -0.00294 -3.13790 D61 0.02865 0.00019 -0.00035 -0.00091 -0.00126 0.02739 D62 3.13667 0.00032 0.00069 -0.00211 -0.00142 3.13526 D63 -3.11484 0.00015 0.00058 -0.00040 0.00019 -3.11465 D64 -0.00682 0.00027 0.00163 -0.00160 0.00003 -0.00679 D65 -0.01217 -0.00028 0.00034 -0.00065 -0.00030 -0.01247 D66 3.08581 0.00004 -0.00100 0.00302 0.00203 3.08784 D67 -3.11548 -0.00040 -0.00081 0.00071 -0.00011 -3.11558 D68 -0.01749 -0.00008 -0.00215 0.00437 0.00222 -0.01527 D69 2.33431 0.00027 0.00733 -0.00696 0.00037 2.33469 D70 -0.71010 -0.00014 0.00529 -0.00259 0.00270 -0.70740 D71 -0.84464 0.00041 0.00846 -0.00829 0.00017 -0.84447 D72 2.39412 -0.00000 0.00642 -0.00392 0.00250 2.39662 D73 -0.01011 0.00017 -0.00004 0.00147 0.00143 -0.00868 D74 3.12611 0.00010 0.00013 0.00256 0.00269 3.12880 D75 -3.11052 -0.00011 0.00119 -0.00197 -0.00078 -3.11131 D76 0.02570 -0.00018 0.00135 -0.00088 0.00047 0.02617 D77 0.01722 0.00003 -0.00026 -0.00079 -0.00104 0.01618 D78 -3.13243 -0.00004 -0.00159 0.00302 0.00143 -3.13100 D79 -3.11907 0.00009 -0.00042 -0.00186 -0.00228 -3.12136 D80 0.01446 0.00003 -0.00175 0.00194 0.00019 0.01465 D81 0.31834 -0.00008 0.00173 0.00667 0.00840 0.32674 D82 3.09148 -0.00033 0.01753 -0.01449 0.00305 3.09452 D83 -2.92253 0.00029 0.00376 0.00227 0.00603 -2.91650 D84 -0.14939 0.00003 0.01956 -0.01890 0.00067 -0.14872 D85 3.06525 -0.00009 -0.02508 0.01887 -0.00621 3.05904 D86 1.05057 0.00057 -0.02805 0.01992 -0.00813 1.04244 D87 -1.25335 -0.00008 -0.02896 0.01844 -0.01052 -1.26387 D88 -0.42497 -0.00038 -0.00970 -0.00142 -0.01112 -0.43609 D89 -2.43965 0.00028 -0.01267 -0.00037 -0.01304 -2.45269 D90 1.53962 -0.00036 -0.01359 -0.00185 -0.01544 1.52418 D91 2.18000 -0.00009 0.05180 -0.01034 0.04136 2.22136 D92 -1.43914 -0.00029 -0.00323 0.00797 0.00485 -1.43429 D93 -2.14975 0.00037 0.05285 -0.01281 0.03993 -2.10982 D94 0.51430 0.00016 -0.00218 0.00550 0.00342 0.51772 D95 0.19863 -0.00024 0.05149 -0.01052 0.04086 0.23949 D96 2.86268 -0.00044 -0.00354 0.00779 0.00435 2.86703 D97 1.45108 -0.00016 -0.07148 -0.01725 -0.08863 1.36245 D98 -0.66178 -0.00010 -0.07548 -0.02263 -0.09805 -0.75982 D99 -2.72821 -0.00011 -0.07516 -0.01649 -0.09160 -2.81981 D100 -1.20255 -0.00018 -0.01504 -0.03558 -0.05068 -1.25323 D101 2.96778 -0.00012 -0.01905 -0.04096 -0.06009 2.90769 D102 0.90134 -0.00013 -0.01873 -0.03482 -0.05364 0.84770 D103 -1.60456 0.00002 0.00064 -0.02685 -0.02613 -1.63069 D104 2.47589 0.00004 -0.00311 -0.02634 -0.02938 2.44651 D105 0.45121 -0.00002 -0.00190 -0.02647 -0.02830 0.42292 D106 1.05537 -0.00053 -0.05638 -0.01017 -0.06663 0.98874 D107 -1.14737 -0.00051 -0.06013 -0.00966 -0.06987 -1.21723 D108 3.11114 -0.00057 -0.05892 -0.00979 -0.06879 3.04235 D109 3.06724 -0.00009 -0.00923 0.01015 0.00092 3.06817 D110 0.98390 -0.00015 -0.00810 0.00807 -0.00003 0.98387 D111 -1.13718 -0.00017 -0.00899 0.01139 0.00240 -1.13478 D112 -1.02924 0.00006 -0.00644 0.01045 0.00401 -1.02523 D113 -3.11259 -0.00000 -0.00532 0.00837 0.00306 -3.10953 D114 1.04951 -0.00002 -0.00620 0.01169 0.00549 1.05500 D115 1.03225 0.00006 -0.00608 0.01014 0.00406 1.03631 D116 -1.05109 0.00000 -0.00496 0.00806 0.00311 -1.04799 D117 3.11101 -0.00002 -0.00585 0.01138 0.00554 3.11654 D118 -2.97358 -0.00026 0.00257 -0.01213 -0.00956 -2.98314 D119 1.22915 -0.00012 0.00246 -0.01315 -0.01069 1.21846 D120 -0.89172 -0.00021 0.00277 -0.01258 -0.00980 -0.90152 D121 1.10032 0.00010 -0.00066 -0.00987 -0.01053 1.08980 D122 -0.98013 0.00024 -0.00077 -0.01089 -0.01166 -0.99179 D123 -3.10099 0.00015 -0.00046 -0.01032 -0.01077 -3.11177 D124 -0.96592 -0.00009 -0.00017 -0.01088 -0.01105 -0.97697 D125 -3.04637 0.00005 -0.00028 -0.01190 -0.01219 -3.05856 D126 1.11595 -0.00005 0.00003 -0.01133 -0.01130 1.10465 Item Value Threshold Converged? Maximum Force 0.005137 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.192016 0.001800 NO RMS Displacement 0.046191 0.001200 NO Predicted change in Energy=-4.347780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.124807 0.339955 1.843668 2 6 0 -5.939780 1.612645 1.691375 3 8 0 -5.863946 -0.734431 2.280130 4 8 0 -1.714022 -1.026785 -2.261059 5 6 0 -2.523126 -0.721163 -1.441885 6 7 0 -2.238923 0.212006 -0.447522 7 6 0 -3.132427 0.632365 0.525383 8 8 0 -2.836691 1.496389 1.294440 9 7 0 -4.366267 0.003698 0.581073 10 6 0 -4.712736 -0.905408 -0.409403 11 6 0 -3.873531 -1.263224 -1.374729 12 1 0 -4.349648 0.491012 2.570509 13 1 0 -5.301722 2.439960 1.415958 14 1 0 -6.409076 1.833723 2.643369 15 6 0 -0.964751 0.857231 -0.487122 16 6 0 -6.111882 -1.505875 -0.481376 17 1 0 -4.161132 -1.927743 -2.160014 18 1 0 -6.713957 1.500922 0.941369 19 1 0 -6.781430 -0.623829 2.068059 20 9 0 -7.047665 -0.616853 -0.171188 21 9 0 -6.255299 -2.548789 0.305232 22 9 0 -6.370645 -1.910118 -1.704530 23 6 0 0.106321 0.371894 0.226410 24 6 0 1.360645 0.972087 0.166452 25 6 0 1.495485 2.111427 -0.619883 26 6 0 0.427646 2.626401 -1.331973 27 6 0 -0.786426 1.984937 -1.262232 28 1 0 -0.024133 -0.493342 0.847354 29 6 0 2.419640 0.317039 1.017462 30 17 0 2.991005 3.001741 -0.717407 31 1 0 0.531129 3.511011 -1.927927 32 9 0 -1.805306 2.463307 -1.947871 33 7 0 3.639719 0.099785 0.417052 34 8 0 2.162472 -0.077768 2.108248 35 1 0 3.886888 0.601725 -0.406541 36 16 0 4.947720 -0.557126 1.237987 37 7 0 5.968886 -0.662176 -0.031968 38 8 0 4.549054 -1.841170 1.699420 39 8 0 5.471718 0.403171 2.147320 40 6 0 7.295697 -0.057366 0.117054 41 6 0 5.813872 -1.842632 -0.914948 42 1 0 7.970239 -0.671926 0.699809 43 1 0 7.205863 0.906301 0.587432 44 1 0 7.706212 0.079464 -0.872433 45 6 0 6.731883 -2.999441 -0.518240 46 6 0 5.988984 -1.442131 -2.379296 47 1 0 4.792008 -2.171532 -0.789900 48 1 0 6.528623 -3.861361 -1.145161 49 1 0 6.564069 -3.282990 0.513246 50 1 0 7.777848 -2.741261 -0.645499 51 1 0 5.715276 -2.277930 -3.014772 52 1 0 7.013482 -1.174558 -2.616686 53 1 0 5.352269 -0.602054 -2.633571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258932 0.0427555 0.0413429 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.2806360256 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999931 -0.011729 -0.000760 0.000670 Ang= -1.35 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35063722 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 0.001568385 -0.000221896 -0.000411438 2 6 -0.001090125 -0.000833144 0.000853067 3 8 -0.001645529 -0.001885951 0.002493375 4 8 0.000584197 -0.000281511 0.001037945 5 6 -0.001756398 -0.000146283 -0.002537844 6 7 0.000874861 0.000747569 0.000817481 7 6 0.000138743 -0.000850132 0.001400525 8 8 -0.000232705 0.000512428 -0.000463021 9 7 -0.001497974 0.003174888 -0.001689646 10 6 0.001805320 -0.001993972 0.001137929 11 6 0.000688385 0.001033368 0.000686823 12 1 0.000317072 0.000598798 0.001033677 13 1 0.000172605 0.000082013 -0.000598325 14 1 0.001108318 0.000424559 -0.000108869 15 6 0.000156037 -0.000440256 -0.000219250 16 6 0.001480611 -0.001772103 -0.003765900 17 1 -0.000075812 0.000204119 -0.000535093 18 1 0.000182731 0.000484430 -0.000182939 19 1 -0.001312003 0.001090112 -0.000793512 20 9 -0.001308640 0.000516201 -0.001146945 21 9 0.001230312 0.000552469 0.001135686 22 9 -0.001161864 -0.000249461 0.002157832 23 6 -0.000432143 -0.001110171 -0.000346256 24 6 0.001383196 0.000992061 0.001500554 25 6 0.000070217 -0.000075339 -0.001088246 26 6 -0.000465157 -0.000855051 0.000926234 27 6 -0.000399353 0.000612552 -0.001021059 28 1 0.000324319 0.000400940 -0.000056734 29 6 -0.000735926 -0.002185740 -0.000608458 30 17 -0.000129103 0.000140841 -0.000296980 31 1 0.000155679 -0.000122582 0.000018847 32 9 0.000141119 -0.000302465 0.000141273 33 7 -0.000549265 0.000272360 -0.000114239 34 8 0.000461985 0.000311422 0.000841835 35 1 0.000532334 0.000238734 -0.000071296 36 16 0.000321835 -0.000504984 -0.000194971 37 7 0.000408378 -0.000671032 -0.000826692 38 8 0.000522849 0.001739695 0.000250085 39 8 -0.000681227 -0.000221832 0.000011725 40 6 -0.000623779 0.000217274 0.001498862 41 6 -0.001105124 -0.000517225 0.000207293 42 1 -0.000017212 -0.000171818 -0.000554257 43 1 0.000279909 -0.000159566 -0.000125772 44 1 -0.000172875 0.000589182 -0.000403292 45 6 0.000861619 -0.000366081 -0.000100997 46 6 0.000014917 0.000550899 0.000157128 47 1 -0.000253093 0.000423770 -0.000142797 48 1 0.000091931 -0.000128527 0.000127547 49 1 -0.000197591 0.000209343 0.000065731 50 1 -0.000154993 0.000318443 0.000025113 51 1 0.000140324 0.000361540 0.000044551 52 1 -0.000103862 -0.000441531 -0.000276492 53 1 0.000083564 -0.000291357 0.000110205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003765900 RMS 0.000910674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756423 RMS 0.000775361 Search for a local minimum. Step number 38 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 DE= -1.90D-05 DEPred=-4.35D-05 R= 4.36D-01 Trust test= 4.36D-01 RLast= 2.54D-01 DXMaxT set to 4.94D-01 ITU= 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00063 0.00200 0.00230 0.00233 0.00283 Eigenvalues --- 0.00408 0.00450 0.00640 0.00687 0.00731 Eigenvalues --- 0.00853 0.00924 0.01027 0.01171 0.01188 Eigenvalues --- 0.01316 0.01347 0.01440 0.01578 0.01611 Eigenvalues --- 0.01702 0.01813 0.01967 0.02047 0.02102 Eigenvalues --- 0.02278 0.02321 0.02522 0.02723 0.02853 Eigenvalues --- 0.03683 0.04292 0.04913 0.05212 0.05284 Eigenvalues --- 0.05340 0.05455 0.05585 0.05600 0.05615 Eigenvalues --- 0.05696 0.05889 0.06120 0.06331 0.06917 Eigenvalues --- 0.07254 0.07802 0.08743 0.11260 0.11875 Eigenvalues --- 0.12381 0.12649 0.15128 0.15410 0.15792 Eigenvalues --- 0.15881 0.15906 0.15985 0.15996 0.16001 Eigenvalues --- 0.16006 0.16021 0.16036 0.16073 0.16087 Eigenvalues --- 0.16183 0.16256 0.16513 0.17022 0.17508 Eigenvalues --- 0.17979 0.18207 0.19439 0.20164 0.21692 Eigenvalues --- 0.22407 0.22947 0.23218 0.23671 0.23749 Eigenvalues --- 0.24099 0.24446 0.24757 0.24855 0.24967 Eigenvalues --- 0.24991 0.25017 0.25165 0.25241 0.25835 Eigenvalues --- 0.26031 0.26881 0.27511 0.27672 0.28071 Eigenvalues --- 0.28258 0.28552 0.28899 0.30210 0.31344 Eigenvalues --- 0.31896 0.32402 0.32840 0.32984 0.33334 Eigenvalues --- 0.33381 0.33616 0.33704 0.33744 0.33763 Eigenvalues --- 0.33808 0.33856 0.33891 0.33899 0.33961 Eigenvalues --- 0.34074 0.34142 0.34488 0.34508 0.34749 Eigenvalues --- 0.35275 0.35781 0.36565 0.36725 0.37369 Eigenvalues --- 0.38545 0.38946 0.39287 0.39754 0.40054 Eigenvalues --- 0.41514 0.42504 0.42611 0.43411 0.44089 Eigenvalues --- 0.47366 0.48754 0.49349 0.50274 0.52805 Eigenvalues --- 0.54771 0.55035 0.56687 0.57493 0.58908 Eigenvalues --- 0.61805 0.62508 0.71346 0.74148 0.88751 Eigenvalues --- 0.89371 0.92789 13.29344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 RFO step: Lambda=-6.36373264D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27891 1.34097 -0.61988 Iteration 1 RMS(Cart)= 0.01603045 RMS(Int)= 0.00018877 Iteration 2 RMS(Cart)= 0.00020415 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87034 0.00025 0.00032 -0.00015 0.00017 2.87051 R2 2.59872 0.00145 0.00010 0.00003 0.00013 2.59885 R3 2.85505 -0.00133 -0.00179 0.00078 -0.00101 2.85404 R4 2.02826 -0.00044 -0.00003 -0.00015 -0.00017 2.02808 R5 2.04180 -0.00000 0.00015 0.00000 0.00015 2.04195 R6 2.04877 0.00052 -0.00007 0.00010 0.00002 2.04879 R7 2.04784 -0.00044 -0.00017 -0.00002 -0.00019 2.04765 R8 1.79174 -0.00157 -0.00047 0.00003 -0.00045 1.79129 R9 2.25116 -0.00032 -0.00008 -0.00002 -0.00010 2.25106 R10 2.63231 0.00045 -0.00011 -0.00002 -0.00013 2.63218 R11 2.75274 -0.00002 0.00009 -0.00008 0.00001 2.75275 R12 2.61957 -0.00059 -0.00050 0.00019 -0.00030 2.61926 R13 2.69999 -0.00107 -0.00029 0.00005 -0.00024 2.69975 R14 2.25618 0.00013 0.00008 -0.00002 0.00005 2.25623 R15 2.61895 -0.00114 -0.00080 0.00016 -0.00064 2.61831 R16 2.62363 -0.00206 0.00030 -0.00019 0.00011 2.62374 R17 2.50996 0.00038 0.00000 0.00002 0.00002 2.50998 R18 2.88042 0.00043 -0.00029 0.00021 -0.00008 2.88034 R19 2.01854 -0.00027 -0.00003 -0.00003 -0.00006 2.01848 R20 2.59923 -0.00038 -0.00034 0.00007 -0.00028 2.59896 R21 2.60777 -0.00067 -0.00032 0.00032 0.00001 2.60777 R22 2.50862 -0.00166 -0.00016 -0.00002 -0.00019 2.50843 R23 2.48338 -0.00165 -0.00055 -0.00001 -0.00056 2.48283 R24 2.48301 0.00241 0.00065 -0.00013 0.00052 2.48353 R25 2.63015 0.00021 0.00029 -0.00002 0.00028 2.63043 R26 2.02758 -0.00032 -0.00000 -0.00009 -0.00009 2.02749 R27 2.62842 -0.00089 -0.00021 0.00000 -0.00021 2.62821 R28 2.85015 0.00016 0.00025 0.00002 0.00027 2.85042 R29 2.61340 0.00057 0.00041 -0.00016 0.00025 2.61364 R30 3.29417 0.00013 -0.00014 0.00019 0.00005 3.29422 R31 2.59816 -0.00067 -0.00033 0.00001 -0.00032 2.59783 R32 2.02510 0.00003 0.00001 0.00001 0.00002 2.02512 R33 2.49061 0.00029 0.00018 -0.00007 0.00011 2.49072 R34 2.60226 0.00156 -0.00019 0.00007 -0.00012 2.60214 R35 2.24537 -0.00080 -0.00015 0.00005 -0.00010 2.24527 R36 1.88153 0.00012 -0.00013 0.00003 -0.00010 1.88143 R37 3.17133 0.00069 -0.00046 0.00046 -0.00000 3.17132 R38 3.08587 0.00024 -0.00058 -0.00051 -0.00109 3.08478 R39 2.68622 -0.00154 -0.00026 0.00001 -0.00025 2.68597 R40 2.68822 -0.00064 -0.00008 -0.00002 -0.00010 2.68812 R41 2.76987 0.00019 0.00061 -0.00081 -0.00020 2.76967 R42 2.80111 0.00063 -0.00010 -0.00020 -0.00029 2.80081 R43 2.04605 0.00046 -0.00041 0.00042 0.00002 2.04607 R44 2.03352 0.00027 0.00038 -0.00052 -0.00015 2.03338 R45 2.04084 0.00016 0.00026 0.00030 0.00056 2.04140 R46 2.88969 -0.00048 0.00037 -0.00051 -0.00014 2.88955 R47 2.88787 0.00009 0.00027 -0.00056 -0.00029 2.88758 R48 2.04232 -0.00043 -0.00000 -0.00001 -0.00001 2.04230 R49 2.05038 -0.00001 0.00018 -0.00012 0.00005 2.05043 R50 2.04625 -0.00020 -0.00043 0.00029 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0.00010 0.01978 -0.01585 0.00395 2.45046 D105 0.42292 -0.00001 0.01955 -0.01635 0.00322 0.42614 D106 0.98874 -0.00014 0.02270 -0.00832 0.01436 1.00311 D107 -1.21723 -0.00004 0.02335 -0.00772 0.01561 -1.20162 D108 3.04235 -0.00016 0.02312 -0.00821 0.01488 3.05724 D109 3.06817 0.00018 -0.00481 0.00360 -0.00121 3.06696 D110 0.98387 0.00021 -0.00362 0.00294 -0.00068 0.98319 D111 -1.13478 0.00005 -0.00577 0.00456 -0.00122 -1.13600 D112 -1.02523 -0.00021 -0.00579 0.00285 -0.00293 -1.02816 D113 -3.10953 -0.00018 -0.00459 0.00219 -0.00240 -3.11193 D114 1.05500 -0.00034 -0.00675 0.00381 -0.00294 1.05207 D115 1.03631 -0.00004 -0.00566 0.00320 -0.00246 1.03385 D116 -1.04799 -0.00001 -0.00447 0.00254 -0.00193 -1.04992 D117 3.11654 -0.00017 -0.00662 0.00416 -0.00246 3.11408 D118 -2.98314 -0.00025 0.00805 -0.01369 -0.00565 -2.98878 D119 1.21846 -0.00014 0.00881 -0.01421 -0.00539 1.21307 D120 -0.90152 -0.00016 0.00831 -0.01399 -0.00568 -0.90720 D121 1.08980 -0.00004 0.00729 -0.01141 -0.00412 1.08568 D122 -0.99179 0.00008 0.00806 -0.01193 -0.00386 -0.99565 D123 -3.11177 0.00005 0.00756 -0.01171 -0.00415 -3.11592 D124 -0.97697 -0.00006 0.00789 -0.01227 -0.00438 -0.98135 D125 -3.05856 0.00006 0.00866 -0.01279 -0.00412 -3.06268 D126 1.10465 0.00003 0.00816 -0.01257 -0.00441 1.10024 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.084103 0.001800 NO RMS Displacement 0.016020 0.001200 NO Predicted change in Energy=-2.730594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.136664 0.363461 1.829569 2 6 0 -5.951470 1.633536 1.655242 3 8 0 -5.876544 -0.705626 2.277848 4 8 0 -1.707380 -1.052076 -2.242529 5 6 0 -2.519424 -0.737228 -1.429855 6 7 0 -2.239685 0.207939 -0.445711 7 6 0 -3.136863 0.638428 0.519121 8 8 0 -2.844001 1.510660 1.280012 9 7 0 -4.370493 0.010279 0.576880 10 6 0 -4.713475 -0.910041 -0.404493 11 6 0 -3.870058 -1.278659 -1.362068 12 1 0 -4.365865 0.525920 2.558450 13 1 0 -5.310960 2.456932 1.373534 14 1 0 -6.426454 1.867705 2.601280 15 6 0 -0.965627 0.852988 -0.487147 16 6 0 -6.110722 -1.515174 -0.473313 17 1 0 -4.153252 -1.953477 -2.140098 18 1 0 -6.720742 1.512874 0.901729 19 1 0 -6.792168 -0.601496 2.055753 20 9 0 -7.050332 -0.625407 -0.177592 21 9 0 -6.253742 -2.547855 0.326268 22 9 0 -6.364513 -1.935623 -1.692333 23 6 0 0.105376 0.370184 0.227923 24 6 0 1.359782 0.970342 0.165932 25 6 0 1.494499 2.107320 -0.623640 26 6 0 0.426327 2.620030 -1.337117 27 6 0 -0.787337 1.978347 -1.265677 28 1 0 -0.024243 -0.493214 0.851507 29 6 0 2.418480 0.315464 1.017693 30 17 0 2.989158 2.998913 -0.723126 31 1 0 0.529201 3.503550 -1.934808 32 9 0 -1.806598 2.455135 -1.951964 33 7 0 3.640568 0.102794 0.419878 34 8 0 2.159747 -0.081528 2.107256 35 1 0 3.887499 0.605169 -0.403458 36 16 0 4.948649 -0.555781 1.239348 37 7 0 5.972235 -0.658468 -0.028107 38 8 0 4.551136 -1.841687 1.696153 39 8 0 5.469919 0.402361 2.152432 40 6 0 7.293017 -0.038725 0.111775 41 6 0 5.824693 -1.840184 -0.910422 42 1 0 7.985395 -0.662681 0.662779 43 1 0 7.199751 0.907836 0.614901 44 1 0 7.684507 0.134882 -0.879974 45 6 0 6.744596 -2.993308 -0.507698 46 6 0 6.007148 -1.439780 -2.373738 47 1 0 4.803332 -2.172663 -0.790920 48 1 0 6.545960 -3.856998 -1.133716 49 1 0 6.573403 -3.275464 0.523538 50 1 0 7.790475 -2.732788 -0.631387 51 1 0 5.744436 -2.278168 -3.010322 52 1 0 7.031374 -1.164960 -2.603462 53 1 0 5.365873 -0.604859 -2.633627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262746 0.0427303 0.0412927 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.9670584596 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002411 0.000241 -0.000235 Ang= 0.28 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35066202 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001717282 -0.000269791 -0.000660001 2 6 -0.001016736 -0.000653873 0.000775116 3 8 -0.001661497 -0.001694500 0.002436142 4 8 0.000516463 -0.000172640 0.000968585 5 6 -0.001583531 -0.000219944 -0.002294387 6 7 0.000721741 0.000737403 0.000756260 7 6 0.000200255 -0.000722157 0.001248344 8 8 -0.000170564 0.000529321 -0.000415224 9 7 -0.001567215 0.002740199 -0.001412606 10 6 0.001581312 -0.001715910 0.001009501 11 6 0.000615764 0.001000334 0.000639244 12 1 0.000323751 0.000597044 0.000980746 13 1 0.000174803 0.000044534 -0.000527810 14 1 0.001027776 0.000378676 -0.000102111 15 6 0.000176925 -0.000404368 -0.000194044 16 6 0.001496881 -0.001698728 -0.003385146 17 1 -0.000063632 0.000156495 -0.000494453 18 1 0.000103390 0.000422512 -0.000153637 19 1 -0.001209850 0.000862694 -0.000716390 20 9 -0.001088890 0.000499328 -0.001037176 21 9 0.001005314 0.000483390 0.000995043 22 9 -0.001063385 -0.000216236 0.001887825 23 6 -0.000471865 -0.000975505 -0.000334866 24 6 0.001151899 0.000921451 0.001366718 25 6 0.000180206 -0.000123031 -0.001001454 26 6 -0.000428588 -0.000725946 0.000842591 27 6 -0.000275072 0.000483144 -0.000946742 28 1 0.000314780 0.000341300 -0.000036466 29 6 -0.000502308 -0.001893849 -0.000547569 30 17 -0.000148879 0.000152738 -0.000282543 31 1 0.000122944 -0.000111277 0.000019054 32 9 0.000068132 -0.000279384 0.000138036 33 7 -0.000741017 0.000332955 0.000064597 34 8 0.000383093 0.000228555 0.000687438 35 1 0.000489434 0.000220904 -0.000046767 36 16 0.000272369 -0.000333183 -0.000609885 37 7 0.000568656 -0.000690824 -0.000384461 38 8 0.000514039 0.001522599 0.000287258 39 8 -0.000508972 -0.000260599 0.000015182 40 6 -0.000633176 0.000122213 0.001079501 41 6 -0.001038895 -0.000323819 0.000263883 42 1 0.000103364 0.000001581 -0.000585272 43 1 0.000225390 -0.000177631 -0.000015737 44 1 -0.000145443 0.000320317 -0.000389670 45 6 0.000688108 -0.000342513 -0.000080505 46 6 -0.000103898 0.000493572 0.000205461 47 1 -0.000139049 0.000416544 -0.000180529 48 1 0.000078652 -0.000100324 0.000113754 49 1 -0.000161296 0.000200819 0.000043308 50 1 -0.000155451 0.000245482 0.000065917 51 1 0.000112001 0.000330427 0.000072815 52 1 -0.000167404 -0.000424302 -0.000215475 53 1 0.000111889 -0.000256200 0.000088610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385146 RMS 0.000824580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005452084 RMS 0.000719009 Search for a local minimum. Step number 39 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 DE= -2.48D-05 DEPred=-2.73D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.3152D-01 3.2670D-01 Trust test= 9.08D-01 RLast= 1.09D-01 DXMaxT set to 4.94D-01 ITU= 1 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00079 0.00204 0.00231 0.00249 0.00301 Eigenvalues --- 0.00406 0.00484 0.00644 0.00680 0.00754 Eigenvalues --- 0.00858 0.00933 0.01076 0.01175 0.01193 Eigenvalues --- 0.01317 0.01344 0.01434 0.01579 0.01611 Eigenvalues --- 0.01704 0.01813 0.01966 0.02048 0.02103 Eigenvalues --- 0.02278 0.02320 0.02524 0.02720 0.02850 Eigenvalues --- 0.03742 0.04292 0.04912 0.05205 0.05289 Eigenvalues --- 0.05342 0.05455 0.05587 0.05597 0.05611 Eigenvalues --- 0.05681 0.05903 0.06152 0.06321 0.06930 Eigenvalues --- 0.07282 0.07718 0.08754 0.11258 0.11857 Eigenvalues --- 0.12399 0.12643 0.15137 0.15422 0.15798 Eigenvalues --- 0.15812 0.15908 0.15982 0.15998 0.16005 Eigenvalues --- 0.16014 0.16026 0.16039 0.16072 0.16092 Eigenvalues --- 0.16179 0.16283 0.16593 0.16975 0.17300 Eigenvalues --- 0.17956 0.18167 0.19562 0.20321 0.21842 Eigenvalues --- 0.22295 0.22949 0.23225 0.23674 0.23745 Eigenvalues --- 0.24101 0.24453 0.24769 0.24821 0.24966 Eigenvalues --- 0.24993 0.25017 0.25162 0.25249 0.25849 Eigenvalues --- 0.26014 0.26900 0.27522 0.27799 0.28056 Eigenvalues --- 0.28262 0.28620 0.29108 0.30436 0.31312 Eigenvalues --- 0.31895 0.32242 0.32773 0.32982 0.33370 Eigenvalues --- 0.33605 0.33614 0.33704 0.33751 0.33764 Eigenvalues --- 0.33813 0.33860 0.33888 0.33907 0.33962 Eigenvalues --- 0.34090 0.34153 0.34497 0.34544 0.34789 Eigenvalues --- 0.35229 0.35897 0.36540 0.36723 0.37443 Eigenvalues --- 0.38547 0.38918 0.39270 0.39722 0.40258 Eigenvalues --- 0.41220 0.42516 0.42697 0.43464 0.44208 Eigenvalues --- 0.47372 0.48421 0.49380 0.50183 0.52736 Eigenvalues --- 0.54761 0.55034 0.56546 0.57492 0.58889 Eigenvalues --- 0.61044 0.62491 0.71343 0.74478 0.88751 Eigenvalues --- 0.89407 0.92748 10.22042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 RFO step: Lambda=-3.12454646D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37411 -0.20318 0.01148 -0.18242 Iteration 1 RMS(Cart)= 0.01036304 RMS(Int)= 0.00002607 Iteration 2 RMS(Cart)= 0.00004284 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87051 0.00019 0.00007 0.00009 0.00016 2.87068 R2 2.59885 0.00142 0.00009 -0.00002 0.00007 2.59893 R3 2.85404 -0.00106 -0.00072 -0.00031 -0.00104 2.85301 R4 2.02808 -0.00040 0.00003 -0.00017 -0.00014 2.02795 R5 2.04195 -0.00001 0.00005 0.00007 0.00012 2.04206 R6 2.04879 0.00049 -0.00006 0.00002 -0.00005 2.04874 R7 2.04765 -0.00036 -0.00005 -0.00011 -0.00016 2.04749 R8 1.79129 -0.00132 -0.00008 -0.00025 -0.00034 1.79096 R9 2.25106 -0.00022 -0.00005 -0.00004 -0.00010 2.25096 R10 2.63218 0.00045 -0.00005 -0.00015 -0.00020 2.63197 R11 2.75275 -0.00000 0.00005 -0.00008 -0.00002 2.75273 R12 2.61926 -0.00044 -0.00017 -0.00005 -0.00022 2.61904 R13 2.69975 -0.00098 -0.00007 -0.00003 -0.00010 2.69964 R14 2.25623 0.00017 -0.00002 0.00001 -0.00001 2.25622 R15 2.61831 -0.00089 -0.00014 -0.00033 -0.00047 2.61784 R16 2.62374 -0.00201 0.00012 0.00006 0.00018 2.62392 R17 2.50998 0.00038 -0.00005 -0.00002 -0.00007 2.50991 R18 2.88034 0.00041 -0.00018 -0.00011 -0.00029 2.88005 R19 2.01848 -0.00024 0.00002 -0.00004 -0.00002 2.01846 R20 2.59896 -0.00031 -0.00005 -0.00013 -0.00019 2.59877 R21 2.60777 -0.00063 -0.00016 0.00032 0.00016 2.60793 R22 2.50843 -0.00145 -0.00005 -0.00002 -0.00008 2.50836 R23 2.48283 -0.00141 -0.00009 -0.00026 -0.00035 2.48248 R24 2.48353 0.00214 0.00004 0.00023 0.00027 2.48380 R25 2.63043 0.00022 0.00008 0.00008 0.00016 2.63060 R26 2.02749 -0.00029 -0.00001 -0.00002 -0.00004 2.02745 R27 2.62821 -0.00079 0.00006 -0.00001 0.00005 2.62826 R28 2.85042 0.00014 0.00014 0.00009 0.00023 2.85065 R29 2.61364 0.00052 0.00003 0.00006 0.00009 2.61373 R30 3.29422 0.00014 -0.00002 0.00006 0.00004 3.29426 R31 2.59783 -0.00057 -0.00005 -0.00013 -0.00019 2.59765 R32 2.02512 0.00002 0.00000 0.00003 0.00003 2.02515 R33 2.49072 0.00026 0.00001 -0.00001 0.00000 2.49072 R34 2.60214 0.00144 -0.00000 0.00019 0.00019 2.60233 R35 2.24527 -0.00064 -0.00007 -0.00009 -0.00016 2.24511 R36 1.88143 0.00013 -0.00004 0.00002 -0.00002 1.88141 R37 3.17132 0.00063 -0.00071 0.00005 -0.00066 3.17067 R38 3.08478 0.00022 0.00008 0.00092 0.00101 3.08579 R39 2.68597 -0.00141 0.00004 0.00007 0.00011 2.68608 R40 2.68812 -0.00051 -0.00002 0.00006 0.00005 2.68817 R41 2.76967 0.00011 0.00011 0.00067 0.00079 2.77045 R42 2.80081 0.00080 -0.00058 0.00113 0.00055 2.80136 R43 2.04607 0.00047 -0.00003 -0.00002 -0.00006 2.04601 R44 2.03338 0.00021 -0.00003 -0.00013 -0.00016 2.03322 R45 2.04140 -0.00003 0.00003 0.00034 0.00036 2.04176 R46 2.88955 -0.00040 -0.00020 0.00014 -0.00006 2.88950 R47 2.88758 0.00021 0.00001 -0.00038 -0.00037 2.88721 R48 2.04230 -0.00043 0.00002 0.00001 0.00004 2.04234 R49 2.05043 -0.00001 -0.00001 -0.00006 -0.00006 2.05037 R50 2.04612 -0.00017 0.00013 -0.00008 0.00005 2.04617 R51 2.05018 0.00023 0.00008 -0.00000 0.00008 2.05027 R52 2.05029 -0.00017 0.00001 -0.00007 -0.00006 2.05022 R53 2.05045 -0.00040 -0.00008 -0.00016 -0.00023 2.05022 R54 2.04917 0.00020 -0.00008 -0.00000 -0.00008 2.04909 A1 1.98101 0.00171 -0.00006 0.00042 0.00036 1.98137 A2 1.95245 0.00086 0.00046 0.00001 0.00047 1.95292 A3 1.91413 -0.00111 -0.00038 -0.00032 -0.00070 1.91343 A4 1.94067 -0.00317 0.00045 0.00036 0.00082 1.94149 A5 1.85740 0.00106 -0.00054 -0.00030 -0.00084 1.85656 A6 1.80736 0.00057 -0.00001 -0.00028 -0.00028 1.80708 A7 1.92740 -0.00057 -0.00034 -0.00061 -0.00096 1.92644 A8 1.89173 0.00084 -0.00015 0.00026 0.00012 1.89185 A9 1.94713 0.00017 0.00054 0.00059 0.00113 1.94826 A10 1.89927 -0.00057 0.00000 -0.00041 -0.00040 1.89887 A11 1.90116 0.00015 -0.00004 -0.00000 -0.00004 1.90112 A12 1.89633 -0.00003 -0.00002 0.00016 0.00014 1.89647 A13 1.93682 0.00105 -0.00030 -0.00014 -0.00044 1.93638 A14 2.12289 0.00023 0.00008 0.00005 0.00013 2.12302 A15 2.17192 -0.00019 -0.00009 -0.00013 -0.00023 2.17170 A16 1.98837 -0.00004 0.00001 0.00008 0.00009 1.98846 A17 2.18045 -0.00002 0.00001 -0.00007 -0.00006 2.18039 A18 2.05442 0.00058 -0.00009 -0.00034 -0.00043 2.05399 A19 2.04565 -0.00055 0.00013 0.00053 0.00066 2.04631 A20 2.10801 -0.00021 0.00006 0.00005 0.00011 2.10812 A21 2.05390 -0.00078 0.00002 0.00003 0.00005 2.05395 A22 2.12119 0.00099 -0.00008 -0.00008 -0.00017 2.12103 A23 1.96085 0.00382 0.00003 0.00024 0.00026 1.96111 A24 2.23439 -0.00545 -0.00015 -0.00027 -0.00042 2.23397 A25 2.08402 0.00165 0.00005 0.00027 0.00032 2.08434 A26 2.13729 -0.00062 -0.00012 -0.00031 -0.00043 2.13686 A27 2.11944 -0.00209 0.00033 0.00046 0.00078 2.12022 A28 2.02569 0.00273 -0.00020 -0.00006 -0.00026 2.02543 A29 2.11666 -0.00018 -0.00002 0.00009 0.00008 2.11674 A30 2.03393 -0.00005 -0.00016 -0.00024 -0.00040 2.03352 A31 2.13189 0.00024 0.00018 0.00019 0.00037 2.13226 A32 2.11869 0.00054 0.00023 -0.00019 0.00003 2.11872 A33 2.09415 -0.00066 -0.00017 0.00034 0.00017 2.09432 A34 2.07031 0.00011 -0.00006 -0.00015 -0.00021 2.07010 A35 1.95273 -0.00026 0.00020 0.00024 0.00044 1.95317 A36 1.96531 0.00014 -0.00019 -0.00009 -0.00029 1.96502 A37 1.92401 0.00052 -0.00003 0.00002 -0.00001 1.92401 A38 1.89043 -0.00055 -0.00023 -0.00021 -0.00044 1.89000 A39 1.85917 -0.00001 0.00007 -0.00019 -0.00013 1.85904 A40 1.86713 0.00015 0.00019 0.00023 0.00042 1.86754 A41 2.12617 -0.00052 0.00014 0.00008 0.00022 2.12640 A42 2.08359 0.00056 0.00013 0.00028 0.00041 2.08400 A43 2.07342 -0.00004 -0.00027 -0.00037 -0.00063 2.07279 A44 2.05449 0.00054 -0.00011 0.00004 -0.00007 2.05442 A45 2.00444 -0.00051 -0.00050 -0.00080 -0.00129 2.00314 A46 2.22374 -0.00003 0.00062 0.00079 0.00141 2.22515 A47 2.11894 -0.00031 -0.00009 -0.00007 -0.00016 2.11878 A48 2.13362 -0.00037 0.00036 0.00035 0.00071 2.13433 A49 2.02990 0.00069 -0.00028 -0.00033 -0.00060 2.02930 A50 2.07372 -0.00025 0.00011 0.00004 0.00015 2.07388 A51 2.11671 0.00023 -0.00005 0.00001 -0.00004 2.11667 A52 2.09274 0.00002 -0.00007 -0.00005 -0.00012 2.09262 A53 2.12237 0.00042 0.00000 0.00006 0.00007 2.12244 A54 2.08156 -0.00042 0.00000 0.00022 0.00022 2.08177 A55 2.07923 -0.00000 -0.00000 -0.00028 -0.00029 2.07895 A56 2.03177 -0.00083 0.00020 0.00032 0.00052 2.03229 A57 2.10605 -0.00001 -0.00023 -0.00033 -0.00055 2.10549 A58 2.14098 0.00088 0.00007 0.00007 0.00014 2.14111 A59 2.09579 -0.00076 0.00031 -0.00026 0.00004 2.09584 A60 2.14169 0.00144 0.00092 0.00073 0.00164 2.14334 A61 1.99162 -0.00072 -0.00019 -0.00051 -0.00070 1.99091 A62 1.70551 0.00032 -0.00021 0.00117 0.00095 1.70646 A63 1.86918 0.00070 0.00014 0.00045 0.00059 1.86977 A64 1.91213 -0.00010 0.00044 -0.00036 0.00008 1.91221 A65 1.94765 -0.00078 0.00033 -0.00084 -0.00050 1.94714 A66 1.88702 0.00012 -0.00062 0.00038 -0.00024 1.88678 A67 2.10084 -0.00015 -0.00007 -0.00047 -0.00054 2.10030 A68 2.05371 -0.00040 -0.00216 0.00266 0.00038 2.05410 A69 2.03751 0.00088 -0.00102 0.00126 0.00008 2.03759 A70 2.07563 -0.00052 -0.00106 0.00163 0.00042 2.07605 A71 1.96185 -0.00010 0.00008 -0.00203 -0.00195 1.95989 A72 1.91611 -0.00039 0.00045 -0.00047 -0.00003 1.91608 A73 1.88275 0.00072 -0.00090 0.00340 0.00250 1.88525 A74 1.90119 -0.00006 0.00047 -0.00072 -0.00026 1.90094 A75 1.90506 -0.00020 -0.00030 -0.00013 -0.00042 1.90463 A76 1.89580 0.00004 0.00021 0.00003 0.00024 1.89603 A77 1.96557 0.00004 -0.00037 0.00017 -0.00020 1.96537 A78 1.92759 -0.00017 0.00003 -0.00042 -0.00039 1.92721 A79 1.84786 0.00009 -0.00013 0.00103 0.00091 1.84877 A80 1.95843 -0.00001 0.00064 0.00006 0.00070 1.95913 A81 1.88328 -0.00007 -0.00019 -0.00034 -0.00053 1.88276 A82 1.87480 0.00012 -0.00002 -0.00048 -0.00050 1.87431 A83 1.91579 -0.00032 -0.00001 -0.00016 -0.00016 1.91563 A84 1.93076 0.00034 -0.00011 0.00011 -0.00000 1.93076 A85 1.94856 0.00004 0.00017 0.00036 0.00053 1.94909 A86 1.88928 -0.00002 -0.00009 -0.00036 -0.00045 1.88883 A87 1.87743 0.00004 0.00014 -0.00008 0.00006 1.87748 A88 1.90031 -0.00009 -0.00011 0.00011 -0.00000 1.90030 A89 1.90761 0.00043 0.00027 0.00003 0.00030 1.90791 A90 1.96257 -0.00035 0.00020 -0.00026 -0.00006 1.96251 A91 1.93977 -0.00016 -0.00027 0.00018 -0.00009 1.93968 A92 1.87555 -0.00014 -0.00015 0.00017 0.00001 1.87557 A93 1.88720 -0.00008 -0.00003 -0.00021 -0.00024 1.88696 A94 1.88859 0.00030 -0.00003 0.00010 0.00007 1.88866 D1 3.06825 0.00116 -0.00137 -0.00077 -0.00214 3.06611 D2 0.98924 0.00167 -0.00109 -0.00007 -0.00116 0.98808 D3 -1.09796 0.00107 -0.00129 -0.00080 -0.00210 -1.10005 D4 -1.00151 -0.00105 -0.00041 0.00009 -0.00032 -1.00184 D5 -3.08053 -0.00053 -0.00012 0.00078 0.00066 -3.07987 D6 1.11546 -0.00114 -0.00033 0.00005 -0.00028 1.11519 D7 0.99356 -0.00053 -0.00039 -0.00043 -0.00082 0.99273 D8 -1.08545 -0.00001 -0.00010 0.00026 0.00016 -1.08529 D9 3.11053 -0.00061 -0.00031 -0.00047 -0.00078 3.10976 D10 0.42644 0.00029 0.00243 0.00112 0.00354 0.42998 D11 -1.79315 0.00039 0.00146 0.00045 0.00192 -1.79123 D12 2.53342 0.00066 0.00155 0.00077 0.00232 2.53574 D13 1.51499 -0.00084 0.00025 -0.00036 -0.00012 1.51488 D14 -1.72346 -0.00043 -0.00079 0.00265 0.00186 -1.72161 D15 -2.53311 -0.00043 0.00091 0.00051 0.00142 -2.53170 D16 0.51161 -0.00002 -0.00013 0.00352 0.00339 0.51501 D17 -0.54495 -0.00028 0.00048 0.00017 0.00065 -0.54430 D18 2.49978 0.00013 -0.00056 0.00318 0.00262 2.50240 D19 3.12444 -0.00041 0.00126 0.00106 0.00232 3.12676 D20 0.06371 -0.00048 0.00039 -0.00080 -0.00041 0.06329 D21 -0.01441 0.00016 0.00135 0.00149 0.00283 -0.01158 D22 -3.07514 0.00009 0.00048 -0.00038 0.00010 -3.07505 D23 3.10786 0.00039 -0.00102 0.00003 -0.00099 3.10687 D24 -0.07321 0.00074 -0.00102 0.00130 0.00028 -0.07293 D25 -0.03657 -0.00020 -0.00111 -0.00041 -0.00152 -0.03808 D26 3.06555 0.00015 -0.00111 0.00087 -0.00025 3.06531 D27 -3.06409 -0.00031 -0.00106 -0.00169 -0.00274 -3.06683 D28 0.09166 -0.00019 -0.00060 -0.00181 -0.00242 0.08924 D29 -0.00299 -0.00020 -0.00020 0.00014 -0.00006 -0.00305 D30 -3.13042 -0.00007 0.00025 0.00001 0.00026 -3.13016 D31 -1.62817 0.00036 -0.00711 -0.00235 -0.00946 -1.63763 D32 1.50334 0.00034 -0.00697 -0.00253 -0.00951 1.49383 D33 1.58795 0.00027 -0.00790 -0.00405 -0.01195 1.57600 D34 -1.56373 0.00025 -0.00777 -0.00423 -0.01200 -1.57573 D35 2.93566 -0.00003 -0.00141 0.00367 0.00226 2.93792 D36 -0.11836 0.00005 -0.00046 0.00098 0.00052 -0.11785 D37 -0.19166 0.00011 -0.00096 0.00354 0.00258 -0.18908 D38 3.03750 0.00019 -0.00001 0.00085 0.00084 3.03834 D39 -2.96548 -0.00059 0.00177 -0.00321 -0.00144 -2.96692 D40 0.21981 -0.00113 0.00141 -0.00548 -0.00407 0.21574 D41 0.07325 -0.00009 0.00066 -0.00001 0.00065 0.07390 D42 -3.02464 -0.00062 0.00030 -0.00228 -0.00198 -3.02662 D43 0.00750 0.00022 0.00017 -0.00027 -0.00010 0.00740 D44 -3.09238 -0.00015 0.00018 -0.00161 -0.00143 -3.09381 D45 3.10759 0.00062 0.00052 0.00190 0.00242 3.11001 D46 0.00771 0.00025 0.00054 0.00056 0.00109 0.00880 D47 0.66856 -0.00033 -0.00094 0.00236 0.00142 0.66998 D48 -1.46558 0.00047 -0.00065 0.00252 0.00187 -1.46371 D49 2.73401 -0.00017 -0.00075 0.00228 0.00153 2.73554 D50 -2.43198 -0.00076 -0.00128 0.00023 -0.00105 -2.43303 D51 1.71706 0.00004 -0.00099 0.00040 -0.00059 1.71646 D52 -0.36654 -0.00060 -0.00109 0.00016 -0.00093 -0.36747 D53 3.11081 -0.00006 0.00029 -0.00030 -0.00001 3.11080 D54 -0.02977 0.00000 0.00013 0.00010 0.00023 -0.02954 D55 -0.02084 -0.00003 0.00016 -0.00012 0.00004 -0.02080 D56 3.12178 0.00002 0.00000 0.00027 0.00027 3.12205 D57 -3.13391 -0.00007 -0.00026 0.00041 0.00015 -3.13375 D58 0.01461 0.00005 -0.00001 0.00121 0.00120 0.01581 D59 -0.00212 -0.00008 -0.00013 0.00024 0.00011 -0.00201 D60 -3.13679 0.00003 0.00012 0.00104 0.00116 -3.13563 D61 0.02789 0.00020 -0.00007 -0.00019 -0.00027 0.02762 D62 3.13720 0.00031 0.00058 0.00087 0.00144 3.13864 D63 -3.11471 0.00015 0.00009 -0.00059 -0.00050 -3.11521 D64 -0.00541 0.00025 0.00074 0.00048 0.00121 -0.00419 D65 -0.01260 -0.00026 -0.00005 0.00042 0.00037 -0.01223 D66 3.08661 0.00002 -0.00024 -0.00094 -0.00119 3.08542 D67 -3.11730 -0.00037 -0.00077 -0.00076 -0.00153 -3.11883 D68 -0.01809 -0.00010 -0.00096 -0.00212 -0.00309 -0.02118 D69 2.34058 0.00032 0.00324 0.00396 0.00720 2.34778 D70 -0.70303 -0.00016 0.00280 0.00322 0.00601 -0.69701 D71 -0.83700 0.00045 0.00394 0.00513 0.00907 -0.82793 D72 2.40258 -0.00003 0.00350 0.00438 0.00789 2.41046 D73 -0.00908 0.00014 0.00009 -0.00032 -0.00023 -0.00931 D74 3.12756 0.00006 0.00001 -0.00110 -0.00109 3.12647 D75 -3.11069 -0.00010 0.00025 0.00095 0.00121 -3.10948 D76 0.02595 -0.00018 0.00018 0.00017 0.00035 0.02630 D77 0.01676 0.00003 0.00001 -0.00002 -0.00002 0.01675 D78 -3.13174 -0.00008 -0.00024 -0.00082 -0.00106 -3.13280 D79 -3.11995 0.00011 0.00008 0.00075 0.00083 -3.11912 D80 0.01473 -0.00000 -0.00017 -0.00005 -0.00022 0.01452 D81 0.32303 -0.00009 0.00028 -0.00005 0.00023 0.32326 D82 3.09664 -0.00038 0.00363 -0.00031 0.00332 3.09996 D83 -2.91869 0.00035 0.00071 0.00069 0.00140 -2.91729 D84 -0.14508 0.00005 0.00406 0.00043 0.00450 -0.14058 D85 3.05588 -0.00007 -0.00556 -0.00114 -0.00670 3.04918 D86 1.04036 0.00044 -0.00588 -0.00084 -0.00672 1.03364 D87 -1.26543 0.00018 -0.00621 -0.00031 -0.00652 -1.27196 D88 -0.43374 -0.00039 -0.00231 -0.00136 -0.00367 -0.43740 D89 -2.44926 0.00012 -0.00262 -0.00106 -0.00368 -2.45294 D90 1.52813 -0.00014 -0.00296 -0.00053 -0.00349 1.52464 D91 2.20599 -0.00012 0.00817 -0.00557 0.00258 2.20856 D92 -1.43954 -0.00035 -0.00156 0.00600 0.00446 -1.43508 D93 -2.12449 0.00058 0.00833 -0.00476 0.00354 -2.12095 D94 0.51316 0.00036 -0.00141 0.00681 0.00542 0.51859 D95 0.22392 -0.00018 0.00797 -0.00578 0.00217 0.22609 D96 2.86158 -0.00040 -0.00176 0.00579 0.00405 2.86563 D97 1.40529 -0.00031 -0.00858 0.00032 -0.00824 1.39705 D98 -0.71380 0.00010 -0.00953 0.00293 -0.00658 -0.72039 D99 -2.77679 -0.00014 -0.00950 0.00118 -0.00831 -2.78509 D100 -1.22112 -0.00049 0.00136 -0.01141 -0.01006 -1.23119 D101 2.94297 -0.00008 0.00041 -0.00880 -0.00841 2.93456 D102 0.87999 -0.00032 0.00043 -0.01055 -0.01013 0.86986 D103 -1.62799 -0.00001 -0.00337 -0.00698 -0.01033 -1.63833 D104 2.45046 0.00010 -0.00396 -0.00686 -0.01080 2.43966 D105 0.42614 -0.00001 -0.00388 -0.00665 -0.01052 0.41562 D106 1.00311 -0.00020 -0.01347 0.00505 -0.00844 0.99467 D107 -1.20162 -0.00009 -0.01406 0.00517 -0.00891 -1.21053 D108 3.05724 -0.00020 -0.01398 0.00537 -0.00863 3.04861 D109 3.06696 0.00008 -0.00152 -0.00440 -0.00592 3.06104 D110 0.98319 0.00009 -0.00133 -0.00392 -0.00526 0.97793 D111 -1.13600 -0.00006 -0.00123 -0.00438 -0.00562 -1.14162 D112 -1.02816 -0.00012 -0.00126 -0.00478 -0.00604 -1.03421 D113 -3.11193 -0.00011 -0.00108 -0.00430 -0.00538 -3.11731 D114 1.05207 -0.00025 -0.00098 -0.00476 -0.00574 1.04632 D115 1.03385 -0.00002 -0.00103 -0.00555 -0.00658 1.02726 D116 -1.04992 -0.00001 -0.00085 -0.00507 -0.00592 -1.05584 D117 3.11408 -0.00015 -0.00075 -0.00553 -0.00628 3.10780 D118 -2.98878 -0.00014 -0.00341 -0.00394 -0.00735 -2.99613 D119 1.21307 -0.00003 -0.00352 -0.00401 -0.00753 1.20554 D120 -0.90720 -0.00006 -0.00343 -0.00408 -0.00751 -0.91471 D121 1.08568 -0.00006 -0.00343 -0.00389 -0.00731 1.07837 D122 -0.99565 0.00005 -0.00354 -0.00395 -0.00749 -1.00314 D123 -3.11592 0.00002 -0.00345 -0.00402 -0.00748 -3.12339 D124 -0.98135 -0.00005 -0.00355 -0.00320 -0.00675 -0.98810 D125 -3.06268 0.00006 -0.00366 -0.00327 -0.00693 -3.06961 D126 1.10024 0.00003 -0.00358 -0.00334 -0.00691 1.09333 Item Value Threshold Converged? Maximum Force 0.005452 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.039132 0.001800 NO RMS Displacement 0.010364 0.001200 NO Predicted change in Energy=-1.531037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.128379 0.339495 1.840037 2 6 0 -5.942768 1.612663 1.686850 3 8 0 -5.866818 -0.735209 2.277246 4 8 0 -1.715293 -1.019820 -2.263578 5 6 0 -2.524110 -0.715510 -1.443780 6 7 0 -2.240081 0.215423 -0.447522 7 6 0 -3.132696 0.631200 0.527769 8 8 0 -2.835747 1.490564 1.301599 9 7 0 -4.366527 0.003570 0.580645 10 6 0 -4.714793 -0.901133 -0.413444 11 6 0 -3.875246 -1.256080 -1.379497 12 1 0 -4.355088 0.491587 2.568408 13 1 0 -5.301603 2.439077 1.415423 14 1 0 -6.414028 1.833846 2.637834 15 6 0 -0.965211 0.859016 -0.484457 16 6 0 -6.111839 -1.506009 -0.485157 17 1 0 -4.161347 -1.919383 -2.166301 18 1 0 -6.714676 1.504825 0.934208 19 1 0 -6.782695 -0.628609 2.058146 20 9 0 -7.051044 -0.621778 -0.172223 21 9 0 -6.250556 -2.550051 0.299996 22 9 0 -6.370685 -1.908606 -1.709286 23 6 0 0.104521 0.371098 0.228853 24 6 0 1.359921 0.969815 0.171262 25 6 0 1.497006 2.110648 -0.612363 26 6 0 0.429995 2.628565 -1.323904 27 6 0 -0.784569 1.988325 -1.256851 28 1 0 -0.026216 -0.495528 0.847673 29 6 0 2.416139 0.306309 1.019637 30 17 0 2.991969 3.002489 -0.705200 31 1 0 0.534313 3.515546 -1.916223 32 9 0 -1.802679 2.471217 -1.940578 33 7 0 3.641412 0.102427 0.425063 34 8 0 2.153125 -0.102867 2.103561 35 1 0 3.891601 0.615006 -0.390956 36 16 0 4.946478 -0.567962 1.239030 37 7 0 5.972542 -0.661407 -0.027822 38 8 0 4.545572 -1.857439 1.682801 39 8 0 5.469425 0.379290 2.162497 40 6 0 7.296629 -0.049953 0.121345 41 6 0 5.819381 -1.831151 -0.925485 42 1 0 7.980845 -0.681577 0.673744 43 1 0 7.206560 0.894379 0.629041 44 1 0 7.696663 0.126081 -0.866768 45 6 0 6.741435 -2.989669 -0.543823 46 6 0 5.992638 -1.410194 -2.383937 47 1 0 4.798852 -2.165868 -0.804954 48 1 0 6.534748 -3.846640 -1.176375 49 1 0 6.579977 -3.282263 0.486102 50 1 0 7.786622 -2.730004 -0.675289 51 1 0 5.733172 -2.241731 -3.030699 52 1 0 7.013756 -1.124950 -2.614205 53 1 0 5.344234 -0.576634 -2.629954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260520 0.0427411 0.0413331 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.0462939598 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.004853 -0.000144 0.000193 Ang= -0.56 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35068207 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001960431 -0.000324855 -0.000987358 2 6 -0.000977023 -0.000488557 0.000726759 3 8 -0.001742115 -0.001590390 0.002519484 4 8 0.000461979 -0.000074988 0.000962967 5 6 -0.001537021 -0.000319931 -0.002151198 6 7 0.000631189 0.000791533 0.000761443 7 6 0.000287223 -0.000614251 0.001110516 8 8 -0.000112840 0.000640619 -0.000352093 9 7 -0.001769813 0.002413518 -0.001127968 10 6 0.001474503 -0.001510068 0.000883371 11 6 0.000556417 0.001030464 0.000627321 12 1 0.000372566 0.000621460 0.000969067 13 1 0.000183744 0.000004894 -0.000482843 14 1 0.001000331 0.000345708 -0.000114468 15 6 0.000273027 -0.000373723 -0.000171446 16 6 0.001560332 -0.001734489 -0.003196650 17 1 -0.000053858 0.000117843 -0.000478322 18 1 0.000009908 0.000373215 -0.000120212 19 1 -0.001197591 0.000661988 -0.000631186 20 9 -0.000960394 0.000531134 -0.000972759 21 9 0.000854164 0.000425536 0.000891268 22 9 -0.000991594 -0.000224627 0.001738937 23 6 -0.000527437 -0.000885968 -0.000341514 24 6 0.000948048 0.000928214 0.001332003 25 6 0.000314710 -0.000189936 -0.000987881 26 6 -0.000413865 -0.000646000 0.000780334 27 6 -0.000204256 0.000336899 -0.000953007 28 1 0.000331121 0.000302770 -0.000004335 29 6 -0.000255256 -0.001651811 -0.000513384 30 17 -0.000198617 0.000176412 -0.000303822 31 1 0.000092603 -0.000110194 0.000017766 32 9 0.000000499 -0.000300938 0.000128041 33 7 -0.000937048 0.000385123 0.000295114 34 8 0.000303359 0.000162140 0.000538195 35 1 0.000475951 0.000184365 -0.000021452 36 16 -0.000010190 0.000084418 -0.001008898 37 7 0.000726217 -0.000912670 0.000032130 38 8 0.000545878 0.001473507 0.000444016 39 8 -0.000492494 -0.000171744 0.000097018 40 6 -0.000778975 -0.000207880 0.000679916 41 6 -0.000840436 -0.000314308 0.000208789 42 1 0.000123399 0.000181315 -0.000591582 43 1 0.000334216 -0.000176580 0.000020349 44 1 -0.000163567 -0.000045986 -0.000314849 45 6 0.000685572 -0.000325418 -0.000085463 46 6 -0.000199579 0.000503289 0.000219716 47 1 -0.000023183 0.000436277 -0.000271531 48 1 0.000059623 -0.000071147 0.000137589 49 1 -0.000129268 0.000173064 0.000031168 50 1 -0.000107492 0.000227164 0.000060178 51 1 0.000070677 0.000311369 0.000096227 52 1 -0.000164639 -0.000325308 -0.000205225 53 1 0.000150865 -0.000232469 0.000079766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196650 RMS 0.000794268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507411 RMS 0.000718642 Search for a local minimum. Step number 40 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 DE= -2.00D-05 DEPred=-1.53D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 8.3152D-01 1.6427D-01 Trust test= 1.31D+00 RLast= 5.48D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00081 0.00212 0.00231 0.00246 0.00301 Eigenvalues --- 0.00407 0.00489 0.00551 0.00680 0.00751 Eigenvalues --- 0.00910 0.00945 0.01091 0.01168 0.01200 Eigenvalues --- 0.01316 0.01358 0.01423 0.01585 0.01614 Eigenvalues --- 0.01702 0.01809 0.01963 0.02050 0.02103 Eigenvalues --- 0.02278 0.02322 0.02531 0.02706 0.02866 Eigenvalues --- 0.03709 0.04290 0.04892 0.05165 0.05288 Eigenvalues --- 0.05341 0.05453 0.05577 0.05592 0.05609 Eigenvalues --- 0.05676 0.06080 0.06196 0.06325 0.07022 Eigenvalues --- 0.07280 0.07645 0.08766 0.11258 0.11898 Eigenvalues --- 0.12395 0.12899 0.14806 0.15405 0.15801 Eigenvalues --- 0.15888 0.15912 0.15992 0.15996 0.16006 Eigenvalues --- 0.16023 0.16030 0.16040 0.16084 0.16173 Eigenvalues --- 0.16199 0.16286 0.16622 0.16850 0.17695 Eigenvalues --- 0.17941 0.18261 0.19503 0.20504 0.21948 Eigenvalues --- 0.22490 0.23047 0.23326 0.23689 0.23763 Eigenvalues --- 0.24100 0.24519 0.24737 0.24823 0.24989 Eigenvalues --- 0.25013 0.25026 0.25162 0.25247 0.25896 Eigenvalues --- 0.26192 0.26898 0.27462 0.27976 0.28066 Eigenvalues --- 0.28335 0.28828 0.29092 0.30323 0.31119 Eigenvalues --- 0.31745 0.32071 0.32856 0.33092 0.33481 Eigenvalues --- 0.33627 0.33645 0.33705 0.33755 0.33777 Eigenvalues --- 0.33831 0.33860 0.33888 0.33946 0.34016 Eigenvalues --- 0.34144 0.34167 0.34540 0.34570 0.34914 Eigenvalues --- 0.35133 0.35981 0.36482 0.37137 0.37482 Eigenvalues --- 0.38538 0.38713 0.39212 0.39521 0.40304 Eigenvalues --- 0.40882 0.42520 0.42854 0.43619 0.44239 Eigenvalues --- 0.47438 0.48600 0.49406 0.50289 0.52641 Eigenvalues --- 0.54740 0.55057 0.56440 0.57526 0.58999 Eigenvalues --- 0.60499 0.62668 0.71331 0.74524 0.88759 Eigenvalues --- 0.89542 0.92873 7.16742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 RFO step: Lambda=-6.04140676D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42680 0.77765 -0.59086 -1.07659 0.46301 Iteration 1 RMS(Cart)= 0.01509449 RMS(Int)= 0.00011463 Iteration 2 RMS(Cart)= 0.00015433 RMS(Int)= 0.00002080 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87068 0.00013 0.00002 0.00020 0.00023 2.87090 R2 2.59893 0.00147 0.00012 -0.00001 0.00011 2.59904 R3 2.85301 -0.00085 -0.00028 -0.00008 -0.00036 2.85265 R4 2.02795 -0.00036 -0.00023 -0.00008 -0.00031 2.02764 R5 2.04206 -0.00003 0.00011 0.00005 0.00016 2.04222 R6 2.04874 0.00050 0.00005 0.00005 0.00010 2.04885 R7 2.04749 -0.00028 -0.00015 -0.00004 -0.00019 2.04730 R8 1.79096 -0.00111 -0.00028 -0.00015 -0.00044 1.79052 R9 2.25096 -0.00012 -0.00010 0.00007 -0.00003 2.25094 R10 2.63197 0.00055 -0.00015 0.00023 0.00007 2.63205 R11 2.75273 0.00003 -0.00006 -0.00009 -0.00015 2.75258 R12 2.61904 -0.00035 -0.00007 -0.00020 -0.00027 2.61877 R13 2.69964 -0.00094 -0.00010 -0.00026 -0.00036 2.69928 R14 2.25622 0.00022 -0.00001 0.00002 0.00001 2.25623 R15 2.61784 -0.00063 -0.00030 -0.00001 -0.00031 2.61753 R16 2.62392 -0.00208 -0.00002 0.00020 0.00019 2.62411 R17 2.50991 0.00041 -0.00002 0.00001 -0.00000 2.50991 R18 2.88005 0.00046 -0.00001 -0.00018 -0.00019 2.87987 R19 2.01846 -0.00023 -0.00005 0.00000 -0.00005 2.01841 R20 2.59877 -0.00024 -0.00013 0.00007 -0.00005 2.59872 R21 2.60793 -0.00072 0.00030 -0.00064 -0.00034 2.60759 R22 2.50836 -0.00133 -0.00012 0.00010 -0.00003 2.50833 R23 2.48248 -0.00125 -0.00035 -0.00023 -0.00059 2.48189 R24 2.48380 0.00198 0.00019 0.00045 0.00063 2.48444 R25 2.63060 0.00024 0.00016 0.00023 0.00040 2.63099 R26 2.02745 -0.00030 -0.00012 -0.00004 -0.00016 2.02729 R27 2.62826 -0.00080 -0.00004 -0.00028 -0.00031 2.62794 R28 2.85065 0.00013 0.00023 -0.00005 0.00018 2.85083 R29 2.61373 0.00051 -0.00001 0.00020 0.00020 2.61393 R30 3.29426 0.00015 0.00018 -0.00003 0.00015 3.29441 R31 2.59765 -0.00049 -0.00019 0.00001 -0.00018 2.59747 R32 2.02515 0.00000 0.00002 -0.00001 0.00001 2.02516 R33 2.49072 0.00024 -0.00002 -0.00001 -0.00003 2.49070 R34 2.60233 0.00136 0.00010 0.00058 0.00068 2.60300 R35 2.24511 -0.00049 -0.00008 -0.00009 -0.00017 2.24495 R36 1.88141 0.00012 -0.00002 0.00010 0.00008 1.88149 R37 3.17067 0.00064 -0.00005 0.00031 0.00026 3.17092 R38 3.08579 -0.00043 -0.00032 -0.00114 -0.00146 3.08433 R39 2.68608 -0.00148 -0.00002 -0.00006 -0.00008 2.68600 R40 2.68817 -0.00050 -0.00003 -0.00015 -0.00018 2.68799 R41 2.77045 -0.00029 -0.00036 0.00012 -0.00025 2.77021 R42 2.80136 0.00048 -0.00013 0.00026 0.00012 2.80148 R43 2.04601 0.00051 0.00031 -0.00029 0.00002 2.04604 R44 2.03322 0.00032 -0.00054 0.00079 0.00025 2.03347 R45 2.04176 -0.00020 0.00059 -0.00012 0.00046 2.04223 R46 2.88950 -0.00044 -0.00052 -0.00006 -0.00058 2.88892 R47 2.88721 0.00031 -0.00071 0.00028 -0.00043 2.88677 R48 2.04234 -0.00047 0.00000 -0.00028 -0.00028 2.04206 R49 2.05037 0.00001 -0.00011 -0.00000 -0.00011 2.05025 R50 2.04617 -0.00014 0.00024 0.00003 0.00027 2.04644 R51 2.05027 0.00021 0.00022 0.00009 0.00031 2.05057 R52 2.05022 -0.00012 -0.00005 0.00001 -0.00004 2.05018 R53 2.05022 -0.00030 -0.00016 -0.00004 -0.00020 2.05002 R54 2.04909 0.00021 -0.00007 0.00013 0.00006 2.04915 A1 1.98137 0.00170 0.00065 0.00046 0.00112 1.98249 A2 1.95292 0.00082 0.00005 -0.00039 -0.00034 1.95258 A3 1.91343 -0.00109 -0.00068 0.00016 -0.00051 1.91292 A4 1.94149 -0.00323 0.00031 -0.00078 -0.00048 1.94101 A5 1.85656 0.00111 -0.00028 0.00074 0.00046 1.85702 A6 1.80708 0.00062 -0.00019 -0.00016 -0.00036 1.80672 A7 1.92644 -0.00045 -0.00077 -0.00040 -0.00117 1.92527 A8 1.89185 0.00081 0.00041 0.00026 0.00067 1.89252 A9 1.94826 0.00003 0.00063 0.00047 0.00110 1.94937 A10 1.89887 -0.00057 -0.00060 -0.00050 -0.00110 1.89776 A11 1.90112 0.00016 0.00006 -0.00000 0.00005 1.90117 A12 1.89647 0.00001 0.00026 0.00015 0.00041 1.89689 A13 1.93638 0.00116 0.00018 0.00027 0.00045 1.93683 A14 2.12302 0.00019 0.00007 0.00026 0.00033 2.12335 A15 2.17170 -0.00014 -0.00019 -0.00033 -0.00052 2.17118 A16 1.98846 -0.00005 0.00011 0.00007 0.00018 1.98864 A17 2.18039 0.00001 -0.00012 0.00004 -0.00009 2.18031 A18 2.05399 0.00066 -0.00019 0.00031 0.00011 2.05410 A19 2.04631 -0.00067 0.00051 -0.00025 0.00025 2.04656 A20 2.10812 -0.00029 -0.00006 -0.00058 -0.00063 2.10749 A21 2.05395 -0.00083 0.00007 -0.00010 -0.00003 2.05392 A22 2.12103 0.00112 -0.00001 0.00067 0.00066 2.12169 A23 1.96111 0.00394 0.00066 0.00016 0.00082 1.96193 A24 2.23397 -0.00551 -0.00061 -0.00023 -0.00084 2.23313 A25 2.08434 0.00159 0.00038 0.00026 0.00064 2.08497 A26 2.13686 -0.00049 -0.00043 -0.00019 -0.00062 2.13624 A27 2.12022 -0.00236 0.00050 0.00067 0.00116 2.12138 A28 2.02543 0.00287 0.00004 -0.00044 -0.00041 2.02502 A29 2.11674 -0.00021 0.00015 0.00002 0.00017 2.11691 A30 2.03352 0.00001 -0.00037 -0.00004 -0.00041 2.03312 A31 2.13226 0.00021 0.00027 0.00006 0.00033 2.13259 A32 2.11872 0.00060 0.00009 0.00031 0.00041 2.11913 A33 2.09432 -0.00074 0.00014 -0.00031 -0.00017 2.09415 A34 2.07010 0.00014 -0.00024 0.00000 -0.00024 2.06986 A35 1.95317 -0.00038 0.00049 -0.00017 0.00032 1.95349 A36 1.96502 0.00016 0.00011 -0.00037 -0.00026 1.96476 A37 1.92401 0.00053 0.00003 -0.00056 -0.00054 1.92347 A38 1.89000 -0.00043 -0.00018 0.00015 -0.00003 1.88996 A39 1.85904 0.00004 -0.00054 0.00061 0.00006 1.85910 A40 1.86754 0.00010 0.00004 0.00043 0.00047 1.86802 A41 2.12640 -0.00052 0.00022 -0.00017 0.00005 2.12645 A42 2.08400 0.00051 0.00051 0.00008 0.00059 2.08459 A43 2.07279 0.00001 -0.00072 0.00009 -0.00063 2.07215 A44 2.05442 0.00050 -0.00010 0.00021 0.00011 2.05453 A45 2.00314 -0.00034 -0.00174 0.00060 -0.00114 2.00200 A46 2.22515 -0.00015 0.00190 -0.00084 0.00107 2.22622 A47 2.11878 -0.00027 -0.00003 -0.00029 -0.00032 2.11846 A48 2.13433 -0.00045 0.00073 -0.00049 0.00023 2.13456 A49 2.02930 0.00074 -0.00070 0.00075 0.00005 2.02935 A50 2.07388 -0.00024 0.00009 0.00005 0.00014 2.07402 A51 2.11667 0.00022 0.00002 0.00012 0.00014 2.11682 A52 2.09262 0.00002 -0.00012 -0.00017 -0.00029 2.09233 A53 2.12244 0.00039 0.00007 0.00017 0.00024 2.12268 A54 2.08177 -0.00047 0.00029 -0.00021 0.00008 2.08186 A55 2.07895 0.00007 -0.00036 0.00004 -0.00033 2.07862 A56 2.03229 -0.00085 0.00093 -0.00095 -0.00003 2.03226 A57 2.10549 0.00008 -0.00075 0.00049 -0.00026 2.10523 A58 2.14111 0.00081 -0.00016 0.00048 0.00032 2.14144 A59 2.09584 -0.00067 -0.00035 -0.00106 -0.00141 2.09443 A60 2.14334 0.00119 0.00073 0.00050 0.00124 2.14457 A61 1.99091 -0.00057 -0.00045 -0.00044 -0.00088 1.99003 A62 1.70646 0.00001 0.00037 0.00166 0.00204 1.70850 A63 1.86977 0.00065 0.00019 0.00056 0.00075 1.87052 A64 1.91221 -0.00002 0.00033 -0.00135 -0.00102 1.91119 A65 1.94714 -0.00063 -0.00121 -0.00003 -0.00124 1.94590 A66 1.88678 0.00009 0.00036 -0.00106 -0.00069 1.88609 A67 2.10030 -0.00007 0.00005 0.00045 0.00050 2.10079 A68 2.05410 -0.00059 0.00120 -0.00136 0.00001 2.05411 A69 2.03759 0.00102 0.00141 0.00083 0.00244 2.04003 A70 2.07605 -0.00049 0.00107 0.00094 0.00221 2.07826 A71 1.95989 0.00028 -0.00024 -0.00300 -0.00323 1.95666 A72 1.91608 -0.00040 -0.00067 0.00084 0.00017 1.91625 A73 1.88525 0.00017 -0.00003 0.00331 0.00327 1.88852 A74 1.90094 -0.00010 0.00041 -0.00057 -0.00017 1.90077 A75 1.90463 -0.00012 -0.00019 -0.00070 -0.00089 1.90375 A76 1.89603 0.00016 0.00075 0.00023 0.00097 1.89701 A77 1.96537 -0.00003 -0.00226 -0.00172 -0.00398 1.96139 A78 1.92721 -0.00007 -0.00008 0.00005 -0.00003 1.92717 A79 1.84877 0.00004 0.00170 0.00010 0.00179 1.85057 A80 1.95913 -0.00006 0.00092 0.00114 0.00206 1.96119 A81 1.88276 -0.00003 0.00020 -0.00017 0.00003 1.88279 A82 1.87431 0.00017 -0.00034 0.00065 0.00031 1.87462 A83 1.91563 -0.00030 0.00101 0.00026 0.00127 1.91690 A84 1.93076 0.00030 -0.00076 -0.00019 -0.00095 1.92981 A85 1.94909 -0.00000 -0.00027 -0.00000 -0.00028 1.94882 A86 1.88883 0.00001 -0.00010 -0.00007 -0.00017 1.88865 A87 1.87748 0.00006 0.00037 0.00040 0.00077 1.87825 A88 1.90030 -0.00007 -0.00022 -0.00038 -0.00060 1.89971 A89 1.90791 0.00044 0.00035 0.00017 0.00052 1.90843 A90 1.96251 -0.00032 0.00009 0.00035 0.00043 1.96294 A91 1.93968 -0.00018 -0.00041 0.00010 -0.00031 1.93936 A92 1.87557 -0.00015 0.00011 0.00007 0.00018 1.87575 A93 1.88696 -0.00006 -0.00024 -0.00032 -0.00056 1.88641 A94 1.88866 0.00028 0.00010 -0.00040 -0.00030 1.88836 D1 3.06611 0.00124 -0.00307 0.00169 -0.00137 3.06473 D2 0.98808 0.00170 -0.00213 0.00237 0.00024 0.98833 D3 -1.10005 0.00115 -0.00310 0.00173 -0.00137 -1.10142 D4 -1.00184 -0.00109 -0.00206 0.00067 -0.00139 -1.00323 D5 -3.07987 -0.00062 -0.00113 0.00135 0.00023 -3.07964 D6 1.11519 -0.00118 -0.00209 0.00071 -0.00139 1.11380 D7 0.99273 -0.00051 -0.00267 0.00034 -0.00233 0.99040 D8 -1.08529 -0.00005 -0.00174 0.00102 -0.00071 -1.08601 D9 3.10976 -0.00060 -0.00270 0.00038 -0.00233 3.10743 D10 0.42998 0.00023 0.00232 0.00157 0.00390 0.43388 D11 -1.79123 0.00044 0.00146 0.00239 0.00385 -1.78738 D12 2.53574 0.00065 0.00169 0.00256 0.00425 2.53998 D13 1.51488 -0.00079 -0.00093 0.00037 -0.00056 1.51431 D14 -1.72161 -0.00038 0.00461 0.00286 0.00748 -1.71413 D15 -2.53170 -0.00048 0.00024 0.00004 0.00028 -2.53142 D16 0.51501 -0.00007 0.00579 0.00253 0.00832 0.52332 D17 -0.54430 -0.00027 -0.00005 0.00047 0.00042 -0.54388 D18 2.50240 0.00014 0.00550 0.00296 0.00846 2.51086 D19 3.12676 -0.00042 0.00143 0.00082 0.00225 3.12901 D20 0.06329 -0.00046 -0.00146 -0.00075 -0.00221 0.06109 D21 -0.01158 0.00013 0.00254 0.00074 0.00328 -0.00830 D22 -3.07505 0.00009 -0.00034 -0.00084 -0.00118 -3.07622 D23 3.10687 0.00039 0.00044 -0.00020 0.00024 3.10711 D24 -0.07293 0.00072 0.00195 0.00108 0.00303 -0.06990 D25 -0.03808 -0.00018 -0.00071 -0.00011 -0.00082 -0.03890 D26 3.06531 0.00015 0.00080 0.00117 0.00197 3.06728 D27 -3.06683 -0.00025 -0.00265 -0.00156 -0.00420 -3.07103 D28 0.08924 -0.00018 -0.00303 -0.00128 -0.00431 0.08493 D29 -0.00305 -0.00015 0.00019 0.00003 0.00023 -0.00282 D30 -3.13016 -0.00008 -0.00019 0.00031 0.00012 -3.13004 D31 -1.63763 0.00036 -0.00049 -0.00448 -0.00497 -1.64260 D32 1.49383 0.00034 -0.00152 -0.00345 -0.00497 1.48886 D33 1.57600 0.00030 -0.00312 -0.00594 -0.00906 1.56693 D34 -1.57573 0.00027 -0.00415 -0.00491 -0.00906 -1.58479 D35 2.93792 -0.00001 0.00649 0.00337 0.00986 2.94778 D36 -0.11785 0.00007 0.00154 0.00114 0.00268 -0.11517 D37 -0.18908 0.00008 0.00610 0.00366 0.00977 -0.17932 D38 3.03834 0.00016 0.00115 0.00143 0.00258 3.04092 D39 -2.96692 -0.00061 -0.00578 -0.00323 -0.00901 -2.97593 D40 0.21574 -0.00110 -0.00877 -0.00453 -0.01330 0.20244 D41 0.07390 -0.00010 0.00012 -0.00059 -0.00047 0.07343 D42 -3.02662 -0.00058 -0.00288 -0.00189 -0.00477 -3.03139 D43 0.00740 0.00021 -0.00053 0.00006 -0.00047 0.00693 D44 -3.09381 -0.00012 -0.00211 -0.00129 -0.00340 -3.09720 D45 3.11001 0.00056 0.00233 0.00132 0.00364 3.11365 D46 0.00880 0.00022 0.00075 -0.00003 0.00071 0.00951 D47 0.66998 -0.00033 0.00438 0.00198 0.00636 0.67634 D48 -1.46371 0.00041 0.00417 0.00218 0.00635 -1.45736 D49 2.73554 -0.00018 0.00403 0.00226 0.00629 2.74183 D50 -2.43303 -0.00072 0.00158 0.00075 0.00233 -2.43070 D51 1.71646 0.00002 0.00137 0.00096 0.00232 1.71879 D52 -0.36747 -0.00057 0.00123 0.00104 0.00226 -0.36521 D53 3.11080 -0.00006 -0.00041 0.00043 0.00001 3.11081 D54 -0.02954 -0.00001 -0.00021 0.00009 -0.00012 -0.02966 D55 -0.02080 -0.00003 0.00060 -0.00059 0.00001 -0.02079 D56 3.12205 0.00002 0.00080 -0.00092 -0.00012 3.12192 D57 -3.13375 -0.00006 0.00041 -0.00118 -0.00077 -3.13452 D58 0.01581 0.00002 0.00049 -0.00033 0.00016 0.01597 D59 -0.00201 -0.00008 -0.00059 -0.00018 -0.00076 -0.00277 D60 -3.13563 -0.00000 -0.00050 0.00067 0.00017 -3.13546 D61 0.02762 0.00020 -0.00017 0.00095 0.00079 0.02841 D62 3.13864 0.00029 0.00185 0.00023 0.00208 3.14072 D63 -3.11521 0.00016 -0.00037 0.00128 0.00092 -3.11430 D64 -0.00419 0.00025 0.00165 0.00056 0.00221 -0.00198 D65 -0.01223 -0.00027 -0.00029 -0.00057 -0.00086 -0.01309 D66 3.08542 0.00006 -0.00041 -0.00147 -0.00188 3.08354 D67 -3.11883 -0.00037 -0.00252 0.00022 -0.00230 -3.12113 D68 -0.02118 -0.00004 -0.00263 -0.00068 -0.00332 -0.02450 D69 2.34778 0.00028 0.00794 -0.00268 0.00526 2.35304 D70 -0.69701 -0.00013 0.00772 -0.00290 0.00482 -0.69220 D71 -0.82793 0.00039 0.01014 -0.00346 0.00668 -0.82125 D72 2.41046 -0.00002 0.00992 -0.00368 0.00624 2.41670 D73 -0.00931 0.00016 0.00031 -0.00015 0.00016 -0.00915 D74 3.12647 0.00009 -0.00035 -0.00025 -0.00060 3.12588 D75 -3.10948 -0.00012 0.00038 0.00073 0.00111 -3.10837 D76 0.02630 -0.00018 -0.00028 0.00063 0.00036 0.02666 D77 0.01675 0.00002 0.00014 0.00054 0.00068 0.01743 D78 -3.13280 -0.00006 0.00006 -0.00030 -0.00024 -3.13305 D79 -3.11912 0.00009 0.00079 0.00063 0.00142 -3.11769 D80 0.01452 0.00001 0.00071 -0.00021 0.00050 0.01502 D81 0.32326 -0.00007 0.00020 0.00097 0.00117 0.32443 D82 3.09996 -0.00038 -0.00005 -0.00244 -0.00249 3.09747 D83 -2.91729 0.00031 0.00040 0.00119 0.00159 -2.91570 D84 -0.14058 -0.00001 0.00014 -0.00222 -0.00208 -0.14266 D85 3.04918 0.00002 -0.00206 0.00400 0.00195 3.05112 D86 1.03364 0.00050 -0.00094 0.00319 0.00224 1.03588 D87 -1.27196 0.00011 -0.00140 0.00318 0.00178 -1.27018 D88 -0.43740 -0.00033 -0.00230 0.00064 -0.00166 -0.43906 D89 -2.45294 0.00015 -0.00119 -0.00017 -0.00136 -2.45430 D90 1.52464 -0.00024 -0.00164 -0.00018 -0.00182 1.52282 D91 2.20856 -0.00007 -0.00943 -0.00466 -0.01407 2.19450 D92 -1.43508 -0.00033 -0.00036 -0.00356 -0.00395 -1.43903 D93 -2.12095 0.00047 -0.00940 -0.00325 -0.01263 -2.13358 D94 0.51859 0.00021 -0.00034 -0.00215 -0.00251 0.51608 D95 0.22609 -0.00008 -0.01005 -0.00358 -0.01360 0.21248 D96 2.86563 -0.00034 -0.00098 -0.00248 -0.00348 2.86214 D97 1.39705 -0.00022 0.01769 -0.00206 0.01562 1.41266 D98 -0.72039 -0.00001 0.01780 0.00009 0.01788 -0.70251 D99 -2.78509 -0.00008 0.01731 -0.00258 0.01470 -2.77040 D100 -1.23119 -0.00039 0.00833 -0.00313 0.00522 -1.22596 D101 2.93456 -0.00018 0.00844 -0.00098 0.00748 2.94205 D102 0.86986 -0.00025 0.00794 -0.00365 0.00430 0.87416 D103 -1.63833 0.00007 -0.01741 0.00179 -0.01563 -1.65396 D104 2.43966 0.00022 -0.01683 0.00156 -0.01529 2.42437 D105 0.41562 0.00004 -0.01733 0.00071 -0.01664 0.39898 D106 0.99467 -0.00022 -0.00826 0.00222 -0.00602 0.98865 D107 -1.21053 -0.00007 -0.00768 0.00199 -0.00568 -1.21621 D108 3.04861 -0.00025 -0.00818 0.00114 -0.00702 3.04159 D109 3.06104 0.00006 -0.00032 0.00102 0.00070 3.06174 D110 0.97793 0.00005 -0.00037 0.00107 0.00071 0.97864 D111 -1.14162 -0.00007 0.00063 0.00169 0.00232 -1.13930 D112 -1.03421 -0.00010 -0.00149 0.00063 -0.00086 -1.03507 D113 -3.11731 -0.00011 -0.00153 0.00067 -0.00086 -3.11817 D114 1.04632 -0.00023 -0.00054 0.00129 0.00076 1.04708 D115 1.02726 0.00005 -0.00124 0.00199 0.00075 1.02801 D116 -1.05584 0.00004 -0.00128 0.00204 0.00075 -1.05509 D117 3.10780 -0.00008 -0.00029 0.00266 0.00237 3.11016 D118 -2.99613 -0.00015 -0.01666 -0.00011 -0.01677 -3.01290 D119 1.20554 -0.00005 -0.01709 -0.00053 -0.01762 1.18792 D120 -0.91471 -0.00006 -0.01699 -0.00033 -0.01732 -0.93203 D121 1.07837 -0.00002 -0.01432 0.00126 -0.01305 1.06532 D122 -1.00314 0.00008 -0.01475 0.00084 -0.01391 -1.01705 D123 -3.12339 0.00007 -0.01464 0.00104 -0.01360 -3.13699 D124 -0.98810 -0.00005 -0.01488 0.00040 -0.01448 -1.00258 D125 -3.06961 0.00004 -0.01531 -0.00003 -0.01534 -3.08495 D126 1.09333 0.00003 -0.01521 0.00018 -0.01503 1.07829 Item Value Threshold Converged? Maximum Force 0.005507 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.084233 0.001800 NO RMS Displacement 0.015080 0.001200 NO Predicted change in Energy=-2.898766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.130156 0.331035 1.842405 2 6 0 -5.941870 1.606422 1.692328 3 8 0 -5.870382 -0.744913 2.273677 4 8 0 -1.724719 -1.000085 -2.277604 5 6 0 -2.530601 -0.702448 -1.452504 6 7 0 -2.242947 0.219247 -0.448670 7 6 0 -3.131545 0.624737 0.534384 8 8 0 -2.829755 1.474029 1.317413 9 7 0 -4.366345 -0.000936 0.583379 10 6 0 -4.719066 -0.895226 -0.418669 11 6 0 -3.882234 -1.241789 -1.390102 12 1 0 -4.357948 0.479617 2.572409 13 1 0 -5.297293 2.432257 1.426962 14 1 0 -6.415030 1.825505 2.642917 15 6 0 -0.966888 0.860256 -0.481882 16 6 0 -6.115246 -1.501801 -0.490774 17 1 0 -4.169882 -1.899086 -2.181338 18 1 0 -6.711638 1.504565 0.936815 19 1 0 -6.785045 -0.638642 2.050386 20 9 0 -7.055436 -0.621028 -0.171176 21 9 0 -6.250386 -2.550021 0.288901 22 9 0 -6.375476 -1.897958 -1.717068 23 6 0 0.101562 0.367537 0.229995 24 6 0 1.358254 0.964331 0.175616 25 6 0 1.497749 2.108570 -0.602305 26 6 0 0.431870 2.631124 -1.312354 27 6 0 -0.783539 1.992283 -1.249319 28 1 0 -0.030457 -0.501235 0.845377 29 6 0 2.412392 0.292555 1.020229 30 17 0 2.993532 2.999862 -0.688438 31 1 0 0.537442 3.521057 -1.900011 32 9 0 -1.800205 2.480191 -1.931606 33 7 0 3.639615 0.094812 0.426775 34 8 0 2.146383 -0.126937 2.099372 35 1 0 3.891040 0.616958 -0.382822 36 16 0 4.944935 -0.580077 1.236888 37 7 0 5.975544 -0.659956 -0.026202 38 8 0 4.547622 -1.875069 1.667504 39 8 0 5.462717 0.360549 2.169844 40 6 0 7.290957 -0.031348 0.127055 41 6 0 5.834457 -1.823466 -0.933994 42 1 0 7.983879 -0.663050 0.668430 43 1 0 7.189374 0.903360 0.650427 44 1 0 7.688193 0.165042 -0.858615 45 6 0 6.779831 -2.967030 -0.565744 46 6 0 5.990453 -1.385997 -2.389293 47 1 0 4.821153 -2.177726 -0.809754 48 1 0 6.586708 -3.823820 -1.202710 49 1 0 6.628726 -3.269280 0.463113 50 1 0 7.819385 -2.686098 -0.699463 51 1 0 5.756073 -2.220018 -3.042366 52 1 0 7.000935 -1.065703 -2.619888 53 1 0 5.314657 -0.572009 -2.627131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2264648 0.0426935 0.0413096 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.8500332083 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.003185 0.000029 -0.000126 Ang= -0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35071267 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 0.001811960 -0.000331873 -0.000930354 2 6 -0.000849280 -0.000358401 0.000576644 3 8 -0.001598636 -0.001380194 0.002290764 4 8 0.000470671 0.000007970 0.000856754 5 6 -0.001379231 -0.000276817 -0.001883964 6 7 0.000263282 0.000667832 0.000704343 7 6 0.000215875 -0.000505825 0.000959059 8 8 0.000067152 0.000509835 -0.000264200 9 7 -0.001621859 0.002116402 -0.000868429 10 6 0.001341115 -0.001192700 0.000722216 11 6 0.000472169 0.000999066 0.000529428 12 1 0.000360978 0.000563000 0.000845469 13 1 0.000169847 -0.000007619 -0.000408739 14 1 0.000885773 0.000295264 -0.000106136 15 6 0.000210826 -0.000333070 -0.000304290 16 6 0.001489637 -0.001477492 -0.002846338 17 1 -0.000018930 0.000111330 -0.000439822 18 1 -0.000039158 0.000321941 -0.000101940 19 1 -0.001054857 0.000493135 -0.000533990 20 9 -0.000935795 0.000464081 -0.000825199 21 9 0.000686404 0.000291494 0.000809308 22 9 -0.000760377 -0.000369501 0.001470414 23 6 -0.000505522 -0.000693111 -0.000287304 24 6 0.000723523 0.000683585 0.001151276 25 6 0.000433229 -0.000225020 -0.000839549 26 6 -0.000375072 -0.000481898 0.000694714 27 6 -0.000059800 0.000362985 -0.000810926 28 1 0.000283697 0.000242649 0.000006751 29 6 -0.000225253 -0.001273860 -0.000464798 30 17 -0.000207111 0.000161951 -0.000234673 31 1 0.000063661 -0.000081118 0.000014393 32 9 -0.000005273 -0.000332135 0.000155350 33 7 -0.000944527 0.000222255 0.000457046 34 8 0.000219896 0.000144728 0.000354894 35 1 0.000375209 0.000156307 -0.000072811 36 16 -0.000178936 0.000110329 -0.001133630 37 7 0.001141548 -0.001183934 0.000662761 38 8 0.000637944 0.001321483 0.000544715 39 8 -0.000230964 -0.000362962 -0.000105301 40 6 -0.001074924 -0.000032046 0.000347084 41 6 -0.000593139 0.000018282 -0.000055494 42 1 0.000315176 0.000387356 -0.000605579 43 1 0.000125613 -0.000120414 0.000136935 44 1 -0.000140638 -0.000319362 -0.000224379 45 6 0.000501801 -0.000220290 -0.000133318 46 6 -0.000275344 0.000498116 0.000290265 47 1 0.000132528 0.000390430 -0.000311229 48 1 0.000035167 -0.000043046 0.000173573 49 1 -0.000133418 0.000171934 0.000054531 50 1 -0.000241903 0.000076242 0.000113726 51 1 0.000050908 0.000267779 0.000114882 52 1 -0.000220964 -0.000252251 -0.000270986 53 1 0.000185322 -0.000202822 0.000026082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846338 RMS 0.000712679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005008275 RMS 0.000654901 Search for a local minimum. Step number 41 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 DE= -3.06D-05 DEPred=-2.90D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 8.3152D-01 2.3159D-01 Trust test= 1.06D+00 RLast= 7.72D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00070 0.00229 0.00234 0.00253 0.00309 Eigenvalues --- 0.00393 0.00474 0.00546 0.00672 0.00748 Eigenvalues --- 0.00894 0.00943 0.01108 0.01182 0.01204 Eigenvalues --- 0.01317 0.01363 0.01427 0.01583 0.01613 Eigenvalues --- 0.01701 0.01810 0.01957 0.02049 0.02104 Eigenvalues --- 0.02278 0.02318 0.02528 0.02700 0.02872 Eigenvalues --- 0.03752 0.04292 0.04896 0.05240 0.05310 Eigenvalues --- 0.05351 0.05455 0.05570 0.05589 0.05603 Eigenvalues --- 0.05658 0.06049 0.06163 0.06304 0.07019 Eigenvalues --- 0.07286 0.07690 0.08766 0.11264 0.11969 Eigenvalues --- 0.12388 0.12849 0.15301 0.15582 0.15805 Eigenvalues --- 0.15898 0.15914 0.15996 0.15998 0.16006 Eigenvalues --- 0.16021 0.16030 0.16037 0.16091 0.16176 Eigenvalues --- 0.16200 0.16253 0.16607 0.17652 0.17717 Eigenvalues --- 0.18078 0.18521 0.19495 0.20775 0.21948 Eigenvalues --- 0.22694 0.23045 0.23328 0.23693 0.23752 Eigenvalues --- 0.24123 0.24536 0.24731 0.24823 0.24995 Eigenvalues --- 0.25011 0.25026 0.25160 0.25247 0.25891 Eigenvalues --- 0.26259 0.26868 0.27611 0.27952 0.28029 Eigenvalues --- 0.28321 0.28887 0.29388 0.30268 0.30954 Eigenvalues --- 0.31896 0.32196 0.32816 0.33066 0.33476 Eigenvalues --- 0.33636 0.33649 0.33713 0.33757 0.33775 Eigenvalues --- 0.33853 0.33887 0.33924 0.33948 0.33987 Eigenvalues --- 0.34141 0.34157 0.34507 0.34568 0.35015 Eigenvalues --- 0.35278 0.36143 0.36464 0.37036 0.37467 Eigenvalues --- 0.38570 0.38967 0.39225 0.39609 0.40334 Eigenvalues --- 0.40938 0.42487 0.42970 0.43601 0.44254 Eigenvalues --- 0.47364 0.48679 0.49501 0.50244 0.52657 Eigenvalues --- 0.54723 0.55057 0.56288 0.57516 0.58920 Eigenvalues --- 0.59766 0.62559 0.71515 0.74448 0.88759 Eigenvalues --- 0.89483 0.92798 5.98319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 RFO step: Lambda=-3.11496949D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47688 -0.07131 -0.87242 0.38674 0.04907 RFO-DIIS coefs: 0.03103 Iteration 1 RMS(Cart)= 0.00912918 RMS(Int)= 0.00003011 Iteration 2 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87090 0.00006 0.00010 -0.00006 0.00005 2.87095 R2 2.59904 0.00135 0.00001 0.00007 0.00008 2.59912 R3 2.85265 -0.00068 -0.00009 -0.00017 -0.00025 2.85239 R4 2.02764 -0.00029 -0.00015 -0.00002 -0.00017 2.02747 R5 2.04222 -0.00003 0.00006 0.00006 0.00012 2.04234 R6 2.04885 0.00045 0.00004 0.00003 0.00007 2.04892 R7 2.04730 -0.00023 -0.00008 -0.00007 -0.00015 2.04715 R8 1.79052 -0.00089 -0.00018 -0.00011 -0.00029 1.79023 R9 2.25094 -0.00008 -0.00001 -0.00006 -0.00006 2.25087 R10 2.63205 0.00041 0.00001 -0.00016 -0.00015 2.63190 R11 2.75258 0.00008 -0.00010 0.00004 -0.00005 2.75253 R12 2.61877 -0.00019 -0.00008 0.00008 -0.00000 2.61877 R13 2.69928 -0.00081 -0.00012 -0.00000 -0.00012 2.69916 R14 2.25623 0.00031 -0.00001 0.00004 0.00003 2.25626 R15 2.61753 -0.00060 -0.00010 -0.00041 -0.00051 2.61702 R16 2.62411 -0.00198 0.00010 -0.00022 -0.00012 2.62400 R17 2.50991 0.00048 -0.00002 0.00011 0.00009 2.51000 R18 2.87987 0.00058 -0.00014 0.00037 0.00023 2.88009 R19 2.01841 -0.00024 -0.00002 -0.00006 -0.00008 2.01833 R20 2.59872 -0.00022 -0.00000 -0.00004 -0.00004 2.59867 R21 2.60759 -0.00052 -0.00007 0.00030 0.00023 2.60782 R22 2.50833 -0.00124 0.00003 -0.00023 -0.00019 2.50814 R23 2.48189 -0.00104 -0.00022 -0.00020 -0.00042 2.48147 R24 2.48444 0.00163 0.00024 -0.00006 0.00018 2.48462 R25 2.63099 0.00015 0.00014 -0.00018 -0.00003 2.63096 R26 2.02729 -0.00026 -0.00005 -0.00001 -0.00006 2.02723 R27 2.62794 -0.00059 -0.00008 0.00011 0.00003 2.62797 R28 2.85083 0.00016 0.00005 0.00010 0.00015 2.85099 R29 2.61393 0.00040 0.00005 -0.00010 -0.00005 2.61388 R30 3.29441 0.00012 0.00007 0.00000 0.00007 3.29448 R31 2.59747 -0.00042 -0.00004 -0.00005 -0.00009 2.59737 R32 2.02516 -0.00000 0.00001 0.00001 0.00002 2.02518 R33 2.49070 0.00028 -0.00005 0.00008 0.00003 2.49073 R34 2.60300 0.00103 0.00043 -0.00011 0.00033 2.60333 R35 2.24495 -0.00034 -0.00009 -0.00007 -0.00016 2.24478 R36 1.88149 0.00006 0.00007 -0.00001 0.00006 1.88155 R37 3.17092 0.00053 0.00005 0.00001 0.00006 3.17099 R38 3.08433 -0.00021 0.00005 -0.00057 -0.00052 3.08381 R39 2.68600 -0.00148 0.00008 -0.00025 -0.00017 2.68583 R40 2.68799 -0.00027 -0.00003 0.00015 0.00012 2.68811 R41 2.77021 -0.00018 0.00026 -0.00013 0.00013 2.77034 R42 2.80148 0.00040 0.00056 -0.00041 0.00015 2.80163 R43 2.04604 0.00050 -0.00002 0.00004 0.00002 2.04605 R44 2.03347 0.00011 0.00013 0.00003 0.00016 2.03363 R45 2.04223 -0.00032 0.00017 -0.00012 0.00005 2.04228 R46 2.88892 -0.00026 -0.00017 0.00007 -0.00010 2.88882 R47 2.88677 0.00033 -0.00024 -0.00008 -0.00033 2.88645 R48 2.04206 -0.00044 -0.00012 -0.00006 -0.00018 2.04188 R49 2.05025 0.00003 -0.00009 0.00010 0.00001 2.05027 R50 2.04644 -0.00015 0.00014 -0.00019 -0.00005 2.04639 R51 2.05057 0.00006 0.00011 -0.00001 0.00011 2.05068 R52 2.05018 -0.00008 -0.00001 0.00001 0.00001 2.05019 R53 2.05002 -0.00023 -0.00011 0.00005 -0.00006 2.04995 R54 2.04915 0.00020 0.00000 -0.00002 -0.00002 2.04913 A1 1.98249 0.00150 0.00043 0.00045 0.00088 1.98337 A2 1.95258 0.00074 -0.00022 0.00019 -0.00003 1.95255 A3 1.91292 -0.00099 -0.00013 -0.00047 -0.00060 1.91231 A4 1.94101 -0.00291 -0.00012 -0.00010 -0.00022 1.94079 A5 1.85702 0.00102 0.00019 -0.00007 0.00012 1.85714 A6 1.80672 0.00058 -0.00019 -0.00008 -0.00027 1.80645 A7 1.92527 -0.00036 -0.00045 -0.00030 -0.00075 1.92452 A8 1.89252 0.00072 0.00027 0.00023 0.00050 1.89302 A9 1.94937 -0.00005 0.00043 0.00020 0.00063 1.95000 A10 1.89776 -0.00051 -0.00044 -0.00029 -0.00073 1.89704 A11 1.90117 0.00015 0.00002 0.00001 0.00003 1.90120 A12 1.89689 0.00003 0.00015 0.00013 0.00029 1.89717 A13 1.93683 0.00109 0.00013 0.00018 0.00031 1.93714 A14 2.12335 0.00010 0.00008 -0.00007 0.00001 2.12337 A15 2.17118 -0.00001 -0.00019 0.00014 -0.00005 2.17113 A16 1.98864 -0.00009 0.00011 -0.00008 0.00003 1.98868 A17 2.18031 0.00005 -0.00004 -0.00003 -0.00007 2.18024 A18 2.05410 0.00060 -0.00019 -0.00008 -0.00028 2.05382 A19 2.04656 -0.00065 0.00038 0.00006 0.00044 2.04700 A20 2.10749 -0.00013 -0.00022 0.00050 0.00028 2.10777 A21 2.05392 -0.00077 -0.00001 -0.00005 -0.00006 2.05386 A22 2.12169 0.00090 0.00023 -0.00045 -0.00022 2.12147 A23 1.96193 0.00359 0.00026 0.00024 0.00049 1.96242 A24 2.23313 -0.00501 -0.00025 -0.00041 -0.00066 2.23246 A25 2.08497 0.00144 0.00025 0.00024 0.00049 2.08546 A26 2.13624 -0.00042 -0.00023 -0.00025 -0.00048 2.13576 A27 2.12138 -0.00240 0.00048 -0.00020 0.00028 2.12166 A28 2.02502 0.00283 -0.00020 0.00049 0.00029 2.02531 A29 2.11691 -0.00020 0.00005 0.00009 0.00014 2.11705 A30 2.03312 0.00002 -0.00015 -0.00016 -0.00031 2.03281 A31 2.13259 0.00019 0.00013 0.00009 0.00022 2.13281 A32 2.11913 0.00056 0.00008 0.00014 0.00021 2.11934 A33 2.09415 -0.00073 0.00006 -0.00017 -0.00011 2.09404 A34 2.06986 0.00017 -0.00014 0.00003 -0.00011 2.06975 A35 1.95349 -0.00031 0.00010 0.00062 0.00072 1.95421 A36 1.96476 0.00023 -0.00014 0.00027 0.00013 1.96489 A37 1.92347 0.00072 -0.00025 0.00051 0.00026 1.92373 A38 1.88996 -0.00044 0.00002 -0.00021 -0.00019 1.88977 A39 1.85910 -0.00015 0.00009 -0.00102 -0.00094 1.85817 A40 1.86802 -0.00007 0.00020 -0.00028 -0.00008 1.86794 A41 2.12645 -0.00049 0.00007 -0.00012 -0.00005 2.12640 A42 2.08459 0.00043 0.00021 0.00017 0.00039 2.08497 A43 2.07215 0.00005 -0.00028 -0.00006 -0.00034 2.07181 A44 2.05453 0.00043 0.00003 0.00009 0.00012 2.05465 A45 2.00200 -0.00024 -0.00053 -0.00012 -0.00065 2.00135 A46 2.22622 -0.00018 0.00052 0.00005 0.00057 2.22679 A47 2.11846 -0.00018 -0.00013 0.00011 -0.00003 2.11843 A48 2.13456 -0.00040 0.00013 0.00013 0.00026 2.13483 A49 2.02935 0.00059 -0.00002 -0.00016 -0.00018 2.02916 A50 2.07402 -0.00026 0.00009 -0.00016 -0.00007 2.07395 A51 2.11682 0.00021 0.00006 0.00006 0.00012 2.11693 A52 2.09233 0.00006 -0.00015 0.00009 -0.00005 2.09228 A53 2.12268 0.00033 0.00008 0.00005 0.00013 2.12281 A54 2.08186 -0.00046 0.00014 -0.00006 0.00008 2.08194 A55 2.07862 0.00013 -0.00023 0.00001 -0.00021 2.07841 A56 2.03226 -0.00071 0.00004 -0.00002 0.00001 2.03228 A57 2.10523 0.00015 -0.00016 0.00018 0.00002 2.10525 A58 2.14144 0.00059 0.00014 -0.00014 0.00000 2.14144 A59 2.09443 -0.00043 -0.00078 -0.00003 -0.00081 2.09362 A60 2.14457 0.00081 0.00050 -0.00021 0.00030 2.14487 A61 1.99003 -0.00043 -0.00065 -0.00031 -0.00096 1.98907 A62 1.70850 -0.00030 0.00078 0.00005 0.00083 1.70933 A63 1.87052 0.00046 0.00050 -0.00035 0.00015 1.87068 A64 1.91119 0.00005 -0.00034 0.00085 0.00051 1.91170 A65 1.94590 -0.00053 -0.00029 -0.00070 -0.00100 1.94490 A66 1.88609 0.00048 -0.00051 0.00041 -0.00011 1.88598 A67 2.10079 -0.00018 0.00003 -0.00018 -0.00015 2.10065 A68 2.05411 0.00005 -0.00057 0.00020 -0.00036 2.05374 A69 2.04003 0.00060 0.00114 0.00126 0.00243 2.04246 A70 2.07826 -0.00071 0.00155 -0.00116 0.00043 2.07869 A71 1.95666 0.00078 -0.00132 0.00124 -0.00008 1.95658 A72 1.91625 -0.00038 -0.00006 0.00061 0.00055 1.91679 A73 1.88852 -0.00030 0.00173 -0.00194 -0.00021 1.88831 A74 1.90077 -0.00024 -0.00015 0.00018 0.00004 1.90081 A75 1.90375 -0.00006 -0.00045 -0.00017 -0.00062 1.90312 A76 1.89701 0.00018 0.00030 0.00004 0.00033 1.89734 A77 1.96139 0.00047 -0.00159 0.00098 -0.00061 1.96078 A78 1.92717 -0.00012 0.00008 -0.00096 -0.00088 1.92629 A79 1.85057 -0.00022 0.00082 -0.00048 0.00034 1.85091 A80 1.96119 -0.00041 0.00107 -0.00062 0.00045 1.96163 A81 1.88279 -0.00006 -0.00018 0.00037 0.00020 1.88298 A82 1.87462 0.00034 -0.00016 0.00076 0.00059 1.87521 A83 1.91690 -0.00036 0.00061 -0.00057 0.00004 1.91694 A84 1.92981 0.00030 -0.00040 0.00033 -0.00008 1.92973 A85 1.94882 0.00012 -0.00010 0.00038 0.00028 1.94910 A86 1.88865 0.00003 -0.00017 0.00002 -0.00015 1.88850 A87 1.87825 -0.00002 0.00035 -0.00035 -0.00000 1.87825 A88 1.89971 -0.00008 -0.00027 0.00017 -0.00011 1.89960 A89 1.90843 0.00043 0.00026 0.00039 0.00065 1.90908 A90 1.96294 -0.00038 0.00031 -0.00064 -0.00033 1.96262 A91 1.93936 -0.00021 -0.00016 -0.00017 -0.00033 1.93904 A92 1.87575 -0.00013 0.00011 -0.00003 0.00008 1.87583 A93 1.88641 -0.00003 -0.00030 0.00020 -0.00009 1.88631 A94 1.88836 0.00032 -0.00024 0.00028 0.00004 1.88840 D1 3.06473 0.00114 -0.00026 -0.00123 -0.00149 3.06325 D2 0.98833 0.00152 0.00038 -0.00084 -0.00047 0.98786 D3 -1.10142 0.00105 -0.00025 -0.00128 -0.00154 -1.10296 D4 -1.00323 -0.00098 -0.00025 -0.00083 -0.00108 -1.00431 D5 -3.07964 -0.00059 0.00038 -0.00044 -0.00006 -3.07970 D6 1.11380 -0.00107 -0.00025 -0.00088 -0.00113 1.11267 D7 0.99040 -0.00044 -0.00069 -0.00110 -0.00179 0.98861 D8 -1.08601 -0.00006 -0.00006 -0.00072 -0.00077 -1.08678 D9 3.10743 -0.00053 -0.00069 -0.00115 -0.00184 3.10559 D10 0.43388 0.00019 0.00085 0.00113 0.00198 0.43586 D11 -1.78738 0.00041 0.00090 0.00059 0.00149 -1.78589 D12 2.53998 0.00056 0.00108 0.00077 0.00184 2.54183 D13 1.51431 -0.00071 -0.00027 -0.00007 -0.00034 1.51398 D14 -1.71413 -0.00035 0.00326 0.00095 0.00421 -1.70992 D15 -2.53142 -0.00046 0.00004 0.00061 0.00065 -2.53077 D16 0.52332 -0.00011 0.00357 0.00163 0.00520 0.52852 D17 -0.54388 -0.00024 0.00010 0.00044 0.00055 -0.54333 D18 2.51086 0.00012 0.00364 0.00146 0.00509 2.51595 D19 3.12901 -0.00041 0.00145 -0.00134 0.00011 3.12912 D20 0.06109 -0.00040 -0.00093 -0.00058 -0.00150 0.05958 D21 -0.00830 0.00009 0.00175 -0.00026 0.00149 -0.00681 D22 -3.07622 0.00009 -0.00063 0.00050 -0.00013 -3.07635 D23 3.10711 0.00037 -0.00017 0.00098 0.00082 3.10793 D24 -0.06990 0.00065 0.00108 0.00156 0.00264 -0.06726 D25 -0.03890 -0.00014 -0.00047 -0.00013 -0.00060 -0.03950 D26 3.06728 0.00014 0.00078 0.00044 0.00122 3.06850 D27 -3.07103 -0.00014 -0.00221 0.00078 -0.00142 -3.07246 D28 0.08493 -0.00013 -0.00227 0.00070 -0.00157 0.08336 D29 -0.00282 -0.00010 0.00014 0.00002 0.00016 -0.00266 D30 -3.13004 -0.00009 0.00008 -0.00006 0.00002 -3.13003 D31 -1.64260 0.00035 -0.00725 -0.00168 -0.00893 -1.65153 D32 1.48886 0.00032 -0.00731 -0.00226 -0.00957 1.47930 D33 1.56693 0.00033 -0.00943 -0.00098 -0.01041 1.55653 D34 -1.58479 0.00030 -0.00949 -0.00156 -0.01104 -1.59583 D35 2.94778 0.00001 0.00459 0.00011 0.00470 2.95248 D36 -0.11517 0.00006 0.00142 -0.00077 0.00064 -0.11452 D37 -0.17932 0.00003 0.00453 0.00002 0.00455 -0.17477 D38 3.04092 0.00008 0.00136 -0.00086 0.00049 3.04141 D39 -2.97593 -0.00055 -0.00402 -0.00066 -0.00467 -2.98060 D40 0.20244 -0.00097 -0.00584 -0.00195 -0.00779 0.19465 D41 0.07343 -0.00011 -0.00027 0.00042 0.00015 0.07358 D42 -3.03139 -0.00053 -0.00209 -0.00088 -0.00297 -3.03436 D43 0.00693 0.00020 -0.00021 0.00006 -0.00015 0.00679 D44 -3.09720 -0.00009 -0.00152 -0.00055 -0.00207 -3.09927 D45 3.11365 0.00050 0.00153 0.00127 0.00281 3.11646 D46 0.00951 0.00021 0.00022 0.00067 0.00089 0.01040 D47 0.67634 -0.00029 0.00290 0.00110 0.00400 0.68034 D48 -1.45736 0.00035 0.00291 0.00071 0.00362 -1.45374 D49 2.74183 -0.00020 0.00291 0.00054 0.00345 2.74529 D50 -2.43070 -0.00063 0.00119 -0.00011 0.00109 -2.42961 D51 1.71879 0.00001 0.00120 -0.00049 0.00070 1.71949 D52 -0.36521 -0.00054 0.00120 -0.00066 0.00054 -0.36466 D53 3.11081 -0.00006 -0.00001 -0.00024 -0.00025 3.11056 D54 -0.02966 -0.00001 -0.00011 -0.00015 -0.00026 -0.02992 D55 -0.02079 -0.00002 0.00004 0.00033 0.00037 -0.02042 D56 3.12192 0.00002 -0.00005 0.00042 0.00037 3.12229 D57 -3.13452 -0.00004 -0.00013 0.00023 0.00011 -3.13441 D58 0.01597 0.00001 0.00029 -0.00019 0.00010 0.01607 D59 -0.00277 -0.00006 -0.00018 -0.00032 -0.00051 -0.00328 D60 -3.13546 -0.00001 0.00023 -0.00075 -0.00052 -3.13598 D61 0.02841 0.00018 0.00014 0.00034 0.00048 0.02889 D62 3.14072 0.00026 0.00077 0.00114 0.00191 -3.14056 D63 -3.11430 0.00014 0.00023 0.00024 0.00048 -3.11382 D64 -0.00198 0.00021 0.00086 0.00104 0.00191 -0.00007 D65 -0.01309 -0.00025 -0.00019 -0.00104 -0.00123 -0.01432 D66 3.08354 0.00009 -0.00095 0.00110 0.00015 3.08370 D67 -3.12113 -0.00034 -0.00089 -0.00195 -0.00284 -3.12397 D68 -0.02450 -0.00000 -0.00165 0.00019 -0.00146 -0.02596 D69 2.35304 0.00022 0.00248 -0.00026 0.00222 2.35527 D70 -0.69220 -0.00012 0.00236 -0.00047 0.00189 -0.69031 D71 -0.82125 0.00032 0.00317 0.00063 0.00381 -0.81744 D72 2.41670 -0.00002 0.00305 0.00042 0.00347 2.42017 D73 -0.00915 0.00016 0.00006 0.00105 0.00111 -0.00805 D74 3.12588 0.00011 -0.00036 0.00109 0.00073 3.12661 D75 -3.10837 -0.00013 0.00077 -0.00097 -0.00020 -3.10858 D76 0.02666 -0.00019 0.00035 -0.00093 -0.00058 0.02608 D77 0.01743 0.00000 0.00014 -0.00035 -0.00022 0.01721 D78 -3.13305 -0.00005 -0.00028 0.00007 -0.00020 -3.13325 D79 -3.11769 0.00005 0.00055 -0.00040 0.00015 -3.11754 D80 0.01502 -0.00000 0.00014 0.00003 0.00017 0.01518 D81 0.32443 -0.00006 0.00167 -0.00004 0.00163 0.32606 D82 3.09747 -0.00036 -0.00147 -0.00191 -0.00338 3.09409 D83 -2.91570 0.00026 0.00178 0.00020 0.00198 -2.91372 D84 -0.14266 -0.00004 -0.00136 -0.00168 -0.00303 -0.14569 D85 3.05112 -0.00014 0.00075 -0.00051 0.00024 3.05136 D86 1.03588 0.00042 0.00060 0.00034 0.00094 1.03682 D87 -1.27018 0.00027 0.00043 0.00021 0.00064 -1.26954 D88 -0.43906 -0.00044 -0.00226 -0.00223 -0.00449 -0.44355 D89 -2.45430 0.00011 -0.00241 -0.00138 -0.00379 -2.45809 D90 1.52282 -0.00004 -0.00259 -0.00151 -0.00409 1.51873 D91 2.19450 0.00012 -0.00297 -0.00087 -0.00382 2.19067 D92 -1.43903 -0.00020 0.00206 -0.00059 0.00146 -1.43757 D93 -2.13358 0.00033 -0.00212 -0.00145 -0.00356 -2.13714 D94 0.51608 0.00001 0.00290 -0.00117 0.00172 0.51780 D95 0.21248 0.00005 -0.00277 -0.00193 -0.00469 0.20779 D96 2.86214 -0.00027 0.00226 -0.00165 0.00059 2.86274 D97 1.41266 -0.00028 -0.00718 0.00058 -0.00661 1.40605 D98 -0.70251 -0.00024 -0.00608 -0.00090 -0.00698 -0.70950 D99 -2.77040 -0.00006 -0.00742 -0.00015 -0.00758 -2.77797 D100 -1.22596 -0.00034 -0.01218 -0.00041 -0.01258 -1.23854 D101 2.94205 -0.00030 -0.01107 -0.00189 -0.01295 2.92909 D102 0.87416 -0.00012 -0.01241 -0.00114 -0.01354 0.86062 D103 -1.65396 -0.00004 -0.01083 -0.00053 -0.01137 -1.66533 D104 2.42437 0.00024 -0.01109 0.00030 -0.01080 2.41357 D105 0.39898 0.00001 -0.01139 0.00016 -0.01125 0.38773 D106 0.98865 -0.00013 -0.00639 0.00016 -0.00622 0.98242 D107 -1.21621 0.00014 -0.00666 0.00099 -0.00565 -1.22187 D108 3.04159 -0.00008 -0.00696 0.00085 -0.00610 3.03548 D109 3.06174 0.00003 -0.00137 0.00162 0.00025 3.06199 D110 0.97864 0.00003 -0.00129 0.00175 0.00046 0.97910 D111 -1.13930 -0.00015 -0.00059 0.00105 0.00046 -1.13884 D112 -1.03507 -0.00008 -0.00167 0.00061 -0.00106 -1.03613 D113 -3.11817 -0.00008 -0.00159 0.00074 -0.00085 -3.11902 D114 1.04708 -0.00026 -0.00090 0.00005 -0.00085 1.04623 D115 1.02801 0.00007 -0.00135 0.00141 0.00006 1.02807 D116 -1.05509 0.00007 -0.00128 0.00155 0.00027 -1.05482 D117 3.11016 -0.00012 -0.00058 0.00085 0.00027 3.11043 D118 -3.01290 0.00006 -0.00763 0.00142 -0.00621 -3.01911 D119 1.18792 0.00017 -0.00814 0.00161 -0.00653 1.18138 D120 -0.93203 0.00017 -0.00793 0.00182 -0.00612 -0.93814 D121 1.06532 -0.00016 -0.00641 0.00136 -0.00505 1.06026 D122 -1.01705 -0.00005 -0.00692 0.00154 -0.00537 -1.02243 D123 -3.13699 -0.00005 -0.00671 0.00175 -0.00496 3.14123 D124 -1.00258 -0.00007 -0.00671 0.00078 -0.00593 -1.00851 D125 -3.08495 0.00004 -0.00722 0.00096 -0.00625 -3.09120 D126 1.07829 0.00004 -0.00701 0.00117 -0.00584 1.07246 Item Value Threshold Converged? Maximum Force 0.005008 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.044818 0.001800 NO RMS Displacement 0.009127 0.001200 NO Predicted change in Energy=-1.461154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.126372 0.312279 1.849672 2 6 0 -5.936641 1.590187 1.713640 3 8 0 -5.866501 -0.767826 2.270738 4 8 0 -1.733688 -0.970516 -2.296300 5 6 0 -2.536190 -0.683550 -1.464203 6 7 0 -2.244265 0.224624 -0.449444 7 6 0 -3.128878 0.617215 0.542398 8 8 0 -2.823542 1.454910 1.336489 9 7 0 -4.364107 -0.007363 0.586686 10 6 0 -4.721743 -0.887418 -0.426081 11 6 0 -3.888341 -1.221846 -1.404755 12 1 0 -4.353192 0.453080 2.580058 13 1 0 -5.290431 2.417722 1.457445 14 1 0 -6.409031 1.800308 2.666673 15 6 0 -0.967325 0.863939 -0.478438 16 6 0 -6.117959 -1.494039 -0.499659 17 1 0 -4.178540 -1.869303 -2.203083 18 1 0 -6.706579 1.498220 0.957146 19 1 0 -6.781060 -0.659908 2.048458 20 9 0 -7.058059 -0.618012 -0.167423 21 9 0 -6.249726 -2.550743 0.268682 22 9 0 -6.382981 -1.876705 -1.729308 23 6 0 0.099946 0.366488 0.231869 24 6 0 1.357460 0.961815 0.181019 25 6 0 1.499021 2.109759 -0.591075 26 6 0 0.434619 2.636585 -1.300133 27 6 0 -0.781620 1.999066 -1.240933 28 1 0 -0.033287 -0.504867 0.843269 29 6 0 2.410182 0.282537 1.021535 30 17 0 2.996054 2.999475 -0.672446 31 1 0 0.541792 3.528940 -1.883837 32 9 0 -1.796868 2.491356 -1.922218 33 7 0 3.638143 0.088672 0.427925 34 8 0 2.142711 -0.145066 2.097033 35 1 0 3.890763 0.618492 -0.376338 36 16 0 4.943695 -0.589219 1.235223 37 7 0 5.975846 -0.661985 -0.026681 38 8 0 4.547942 -1.887154 1.658045 39 8 0 5.460244 0.346360 2.174018 40 6 0 7.288654 -0.028673 0.130185 41 6 0 5.838340 -1.818876 -0.943563 42 1 0 7.981186 -0.656484 0.676578 43 1 0 7.182388 0.907725 0.649766 44 1 0 7.689750 0.164827 -0.854522 45 6 0 6.795412 -2.957359 -0.590317 46 6 0 5.982642 -1.366694 -2.395384 47 1 0 4.828812 -2.182472 -0.816412 48 1 0 6.605808 -3.810495 -1.233228 49 1 0 6.652690 -3.269434 0.436776 50 1 0 7.831914 -2.666739 -0.727439 51 1 0 5.757189 -2.197697 -3.055416 52 1 0 6.987750 -1.030430 -2.626575 53 1 0 5.294858 -0.559907 -2.623135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2265427 0.0426722 0.0413168 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.8188665684 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.003791 -0.000084 0.000050 Ang= -0.43 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35074197 A.U. after 11 cycles NFock= 11 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 0.001782377 -0.000299253 -0.001022758 2 6 -0.000767263 -0.000287876 0.000538735 3 8 -0.001504274 -0.001244095 0.002185762 4 8 0.000378504 0.000040078 0.000771647 5 6 -0.001215627 -0.000311069 -0.001597831 6 7 0.000255136 0.000652579 0.000582222 7 6 0.000266731 -0.000413625 0.000870494 8 8 0.000070384 0.000643178 -0.000210668 9 7 -0.001571207 0.001779225 -0.000689485 10 6 0.001175160 -0.001110953 0.000602680 11 6 0.000384491 0.000873947 0.000471431 12 1 0.000344362 0.000529379 0.000773916 13 1 0.000146019 -0.000025801 -0.000366740 14 1 0.000804013 0.000261128 -0.000109888 15 6 0.000286974 -0.000261433 -0.000227507 16 6 0.001357092 -0.001489480 -0.002487437 17 1 -0.000028731 0.000066759 -0.000387783 18 1 -0.000059723 0.000277327 -0.000077469 19 1 -0.000972449 0.000379500 -0.000451190 20 9 -0.000667445 0.000480408 -0.000842842 21 9 0.000582983 0.000284278 0.000618974 22 9 -0.000826683 -0.000176871 0.001408349 23 6 -0.000476228 -0.000677621 -0.000237937 24 6 0.000634142 0.000703902 0.001065575 25 6 0.000298588 -0.000164685 -0.000786904 26 6 -0.000301057 -0.000484533 0.000636930 27 6 -0.000078720 0.000242780 -0.000817315 28 1 0.000262866 0.000208911 0.000023867 29 6 -0.000099820 -0.001097672 -0.000413761 30 17 -0.000173864 0.000148723 -0.000244716 31 1 0.000053415 -0.000080256 0.000003664 32 9 -0.000010832 -0.000346745 0.000115237 33 7 -0.000870892 0.000313885 0.000492152 34 8 0.000206569 0.000068129 0.000253837 35 1 0.000341722 0.000117383 -0.000075387 36 16 -0.000554545 0.000194176 -0.001358889 37 7 0.001411449 -0.001045712 0.000770768 38 8 0.000599916 0.001117560 0.000526960 39 8 -0.000232184 -0.000402718 0.000077762 40 6 -0.001190606 -0.000004296 0.000330471 41 6 -0.000351304 0.000066957 -0.000164138 42 1 0.000340420 0.000368175 -0.000613138 43 1 0.000078285 -0.000124155 0.000151518 44 1 -0.000056246 -0.000345699 -0.000230829 45 6 0.000471001 -0.000230754 -0.000101523 46 6 -0.000367597 0.000483821 0.000360758 47 1 0.000132500 0.000352472 -0.000325195 48 1 0.000043698 -0.000041398 0.000174813 49 1 -0.000092315 0.000138382 -0.000004150 50 1 -0.000216199 0.000035648 0.000120738 51 1 0.000044381 0.000247896 0.000118333 52 1 -0.000248468 -0.000233632 -0.000232030 53 1 0.000181100 -0.000176254 0.000029913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487437 RMS 0.000663781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679447 RMS 0.000609137 Search for a local minimum. Step number 42 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 DE= -2.93D-05 DEPred=-1.46D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 8.3152D-01 1.4606D-01 Trust test= 2.01D+00 RLast= 4.87D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00074 0.00230 0.00242 0.00250 0.00321 Eigenvalues --- 0.00358 0.00438 0.00572 0.00693 0.00783 Eigenvalues --- 0.00912 0.00958 0.01093 0.01180 0.01193 Eigenvalues --- 0.01317 0.01375 0.01417 0.01580 0.01612 Eigenvalues --- 0.01710 0.01804 0.01939 0.02044 0.02104 Eigenvalues --- 0.02277 0.02315 0.02529 0.02683 0.02875 Eigenvalues --- 0.03872 0.04286 0.04917 0.05240 0.05307 Eigenvalues --- 0.05361 0.05457 0.05553 0.05596 0.05598 Eigenvalues --- 0.05671 0.06157 0.06186 0.06325 0.06913 Eigenvalues --- 0.07289 0.07800 0.08778 0.11271 0.12081 Eigenvalues --- 0.12389 0.12953 0.15278 0.15558 0.15802 Eigenvalues --- 0.15893 0.15921 0.15993 0.15998 0.16007 Eigenvalues --- 0.16024 0.16036 0.16040 0.16111 0.16177 Eigenvalues --- 0.16215 0.16220 0.16589 0.17563 0.17679 Eigenvalues --- 0.18115 0.18477 0.20109 0.20681 0.21844 Eigenvalues --- 0.22694 0.23069 0.23370 0.23656 0.23754 Eigenvalues --- 0.24118 0.24320 0.24695 0.24825 0.25002 Eigenvalues --- 0.25022 0.25056 0.25150 0.25251 0.25765 Eigenvalues --- 0.26262 0.27030 0.27756 0.27962 0.28010 Eigenvalues --- 0.28464 0.28870 0.29477 0.29733 0.30651 Eigenvalues --- 0.31926 0.32275 0.32899 0.33280 0.33473 Eigenvalues --- 0.33634 0.33688 0.33744 0.33762 0.33786 Eigenvalues --- 0.33861 0.33886 0.33931 0.33945 0.34012 Eigenvalues --- 0.34154 0.34381 0.34563 0.34595 0.35066 Eigenvalues --- 0.35155 0.35831 0.36138 0.36994 0.37406 Eigenvalues --- 0.38563 0.39122 0.39210 0.39915 0.40296 Eigenvalues --- 0.40915 0.42522 0.42958 0.43197 0.44281 Eigenvalues --- 0.47138 0.48821 0.49574 0.50315 0.53071 Eigenvalues --- 0.54717 0.55124 0.56037 0.57524 0.58887 Eigenvalues --- 0.59188 0.62576 0.71536 0.74411 0.88759 Eigenvalues --- 0.89553 0.93014 2.58848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 RFO step: Lambda=-9.53303841D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17805 -0.02688 -1.19656 -1.45687 1.03256 RFO-DIIS coefs: 0.65017 -0.18046 Iteration 1 RMS(Cart)= 0.02110710 RMS(Int)= 0.00019610 Iteration 2 RMS(Cart)= 0.00026756 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87095 0.00005 0.00020 -0.00018 0.00003 2.87097 R2 2.59912 0.00126 0.00004 0.00009 0.00014 2.59926 R3 2.85239 -0.00055 0.00020 0.00024 0.00044 2.85283 R4 2.02747 -0.00026 -0.00036 -0.00008 -0.00045 2.02702 R5 2.04234 -0.00004 0.00016 0.00005 0.00021 2.04255 R6 2.04892 0.00042 0.00018 0.00008 0.00026 2.04917 R7 2.04715 -0.00018 -0.00021 -0.00004 -0.00025 2.04690 R8 1.79023 -0.00074 -0.00045 -0.00008 -0.00052 1.78971 R9 2.25087 -0.00002 0.00002 -0.00006 -0.00005 2.25083 R10 2.63190 0.00047 0.00007 -0.00004 0.00003 2.63193 R11 2.75253 0.00009 -0.00024 0.00003 -0.00021 2.75231 R12 2.61877 -0.00022 -0.00006 0.00009 0.00004 2.61880 R13 2.69916 -0.00076 -0.00034 0.00009 -0.00026 2.69890 R14 2.25626 0.00033 0.00003 0.00007 0.00010 2.25636 R15 2.61702 -0.00035 -0.00044 -0.00015 -0.00059 2.61643 R16 2.62400 -0.00180 -0.00000 -0.00018 -0.00018 2.62381 R17 2.51000 0.00040 0.00011 0.00008 0.00019 2.51019 R18 2.88009 0.00044 0.00014 0.00025 0.00040 2.88049 R19 2.01833 -0.00020 -0.00010 -0.00005 -0.00015 2.01818 R20 2.59867 -0.00020 0.00011 -0.00007 0.00004 2.59871 R21 2.60782 -0.00065 -0.00019 0.00024 0.00006 2.60788 R22 2.50814 -0.00103 -0.00006 -0.00018 -0.00025 2.50789 R23 2.48147 -0.00086 -0.00067 -0.00011 -0.00078 2.48069 R24 2.48462 0.00162 0.00057 0.00022 0.00079 2.48541 R25 2.63096 0.00022 0.00015 -0.00003 0.00012 2.63108 R26 2.02723 -0.00024 -0.00013 -0.00009 -0.00021 2.02701 R27 2.62797 -0.00059 -0.00021 -0.00000 -0.00022 2.62776 R28 2.85099 0.00015 0.00007 0.00017 0.00024 2.85123 R29 2.61388 0.00043 0.00004 -0.00002 0.00002 2.61390 R30 3.29448 0.00012 0.00014 0.00004 0.00018 3.29466 R31 2.59737 -0.00036 -0.00003 -0.00013 -0.00016 2.59722 R32 2.02518 -0.00001 0.00002 -0.00001 0.00001 2.02519 R33 2.49073 0.00025 -0.00005 0.00009 0.00004 2.49077 R34 2.60333 0.00099 0.00121 -0.00009 0.00113 2.60446 R35 2.24478 -0.00022 -0.00027 -0.00002 -0.00029 2.24449 R36 1.88155 0.00004 0.00025 -0.00005 0.00020 1.88175 R37 3.17099 0.00049 0.00066 0.00022 0.00088 3.17187 R38 3.08381 -0.00032 -0.00132 0.00011 -0.00121 3.08260 R39 2.68583 -0.00132 -0.00014 -0.00021 -0.00035 2.68548 R40 2.68811 -0.00037 0.00003 0.00005 0.00008 2.68819 R41 2.77034 -0.00021 0.00031 0.00007 0.00039 2.77072 R42 2.80163 0.00026 0.00100 -0.00012 0.00088 2.80251 R43 2.04605 0.00050 -0.00015 0.00020 0.00005 2.04610 R44 2.03363 0.00006 0.00087 -0.00038 0.00049 2.03412 R45 2.04228 -0.00037 -0.00001 -0.00001 -0.00003 2.04225 R46 2.88882 -0.00030 -0.00029 -0.00020 -0.00050 2.88832 R47 2.88645 0.00046 -0.00037 0.00022 -0.00015 2.88630 R48 2.04188 -0.00040 -0.00053 0.00005 -0.00048 2.04140 R49 2.05027 0.00002 -0.00009 0.00010 0.00001 2.05028 R50 2.04639 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D68 -0.02596 -0.00001 -0.00248 -0.00091 -0.00339 -0.02934 D69 2.35527 0.00019 0.00028 0.00052 0.00080 2.35606 D70 -0.69031 -0.00009 0.00034 0.00093 0.00128 -0.68903 D71 -0.81744 0.00027 0.00156 0.00155 0.00311 -0.81432 D72 2.42017 -0.00002 0.00163 0.00196 0.00359 2.42377 D73 -0.00805 0.00012 0.00142 0.00007 0.00149 -0.00656 D74 3.12661 0.00008 0.00084 -0.00031 0.00053 3.12713 D75 -3.10858 -0.00010 0.00057 0.00032 0.00090 -3.10768 D76 0.02608 -0.00015 -0.00001 -0.00006 -0.00007 0.02601 D77 0.01721 0.00001 0.00011 -0.00043 -0.00032 0.01690 D78 -3.13325 -0.00005 -0.00023 0.00005 -0.00018 -3.13343 D79 -3.11754 0.00005 0.00068 -0.00006 0.00063 -3.11691 D80 0.01518 -0.00001 0.00034 0.00042 0.00076 0.01594 D81 0.32606 -0.00003 0.00511 0.00129 0.00640 0.33246 D82 3.09409 -0.00031 -0.00932 -0.00198 -0.01129 3.08279 D83 -2.91372 0.00023 0.00505 0.00087 0.00591 -2.90781 D84 -0.14569 -0.00004 -0.00939 -0.00241 -0.01178 -0.15748 D85 3.05136 -0.00007 0.00721 -0.00017 0.00704 3.05840 D86 1.03682 0.00035 0.00726 0.00035 0.00761 1.04444 D87 -1.26954 0.00025 0.00659 0.00030 0.00689 -1.26265 D88 -0.44355 -0.00036 -0.00660 -0.00328 -0.00988 -0.45343 D89 -2.45809 0.00007 -0.00655 -0.00275 -0.00930 -2.46739 D90 1.51873 -0.00003 -0.00722 -0.00281 -0.01003 1.50870 D91 2.19067 0.00008 -0.01037 -0.00042 -0.01079 2.17989 D92 -1.43757 -0.00023 0.00217 -0.00377 -0.00162 -1.43919 D93 -2.13714 0.00024 -0.00869 -0.00101 -0.00970 -2.14684 D94 0.51780 -0.00007 0.00385 -0.00437 -0.00053 0.51727 D95 0.20779 0.00018 -0.01035 -0.00102 -0.01135 0.19644 D96 2.86274 -0.00014 0.00219 -0.00437 -0.00218 2.86055 D97 1.40605 -0.00038 -0.02151 -0.00293 -0.02446 1.38160 D98 -0.70950 -0.00032 -0.02031 -0.00425 -0.02457 -0.73407 D99 -2.77797 -0.00011 -0.02307 -0.00271 -0.02580 -2.80377 D100 -1.23854 -0.00027 -0.03474 -0.00003 -0.03477 -1.27331 D101 2.92909 -0.00021 -0.03354 -0.00136 -0.03488 2.89421 D102 0.86062 0.00000 -0.03631 0.00018 -0.03611 0.82450 D103 -1.66533 0.00002 -0.02261 0.00304 -0.01961 -1.68493 D104 2.41357 0.00026 -0.02237 0.00312 -0.01929 2.39428 D105 0.38773 0.00000 -0.02372 0.00296 -0.02080 0.36694 D106 0.98242 -0.00007 -0.01153 0.00027 -0.01123 0.97119 D107 -1.22187 0.00017 -0.01130 0.00035 -0.01092 -1.23278 D108 3.03548 -0.00009 -0.01264 0.00019 -0.01242 3.02306 D109 3.06199 -0.00006 0.00156 0.00008 0.00164 3.06363 D110 0.97910 -0.00007 0.00158 -0.00001 0.00157 0.98067 D111 -1.13884 -0.00023 0.00299 -0.00102 0.00197 -1.13687 D112 -1.03613 -0.00001 -0.00028 0.00082 0.00054 -1.03558 D113 -3.11902 -0.00002 -0.00026 0.00073 0.00047 -3.11855 D114 1.04623 -0.00018 0.00115 -0.00028 0.00087 1.04710 D115 1.02807 0.00009 0.00223 0.00024 0.00247 1.03054 D116 -1.05482 0.00008 0.00225 0.00015 0.00240 -1.05242 D117 3.11043 -0.00009 0.00366 -0.00086 0.00280 3.11323 D118 -3.01911 0.00005 -0.01298 0.00101 -0.01197 -3.03108 D119 1.18138 0.00016 -0.01420 0.00167 -0.01253 1.16886 D120 -0.93814 0.00015 -0.01330 0.00156 -0.01175 -0.94989 D121 1.06026 -0.00014 -0.00960 -0.00033 -0.00993 1.05034 D122 -1.02243 -0.00003 -0.01082 0.00034 -0.01048 -1.03291 D123 3.14123 -0.00004 -0.00993 0.00022 -0.00970 3.13153 D124 -1.00851 -0.00004 -0.01161 0.00064 -0.01097 -1.01948 D125 -3.09120 0.00007 -0.01283 0.00130 -0.01152 -3.10273 D126 1.07246 0.00006 -0.01193 0.00119 -0.01074 1.06171 Item Value Threshold Converged? Maximum Force 0.004679 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.098909 0.001800 NO RMS Displacement 0.021090 0.001200 NO Predicted change in Energy=-4.683627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.123251 0.280397 1.861293 2 6 0 -5.928969 1.563156 1.745192 3 8 0 -5.865517 -0.805680 2.263033 4 8 0 -1.754499 -0.913371 -2.332612 5 6 0 -2.549469 -0.647777 -1.486343 6 7 0 -2.248205 0.233638 -0.450909 7 6 0 -3.124627 0.601485 0.557579 8 8 0 -2.810873 1.416312 1.372002 9 7 0 -4.361121 -0.020439 0.593338 10 6 0 -4.728410 -0.873797 -0.438509 11 6 0 -3.902134 -1.184908 -1.430958 12 1 0 -4.349879 0.407902 2.593567 13 1 0 -5.277994 2.392046 1.505496 14 1 0 -6.402537 1.760517 2.700521 15 6 0 -0.969451 0.869325 -0.471928 16 6 0 -6.124224 -1.481640 -0.513947 17 1 0 -4.197401 -1.814697 -2.241362 18 1 0 -6.696898 1.487982 0.984999 19 1 0 -6.779134 -0.695164 2.039346 20 9 0 -7.064385 -0.614459 -0.159913 21 9 0 -6.248863 -2.552588 0.234909 22 9 0 -6.396958 -1.841388 -1.749264 23 6 0 0.095930 0.362442 0.234579 24 6 0 1.355056 0.955003 0.189931 25 6 0 1.500367 2.109977 -0.570690 26 6 0 0.438203 2.645551 -1.276563 27 6 0 -0.779612 2.010635 -1.224162 28 1 0 -0.039392 -0.513908 0.838132 29 6 0 2.405608 0.262237 1.022340 30 17 0 2.999647 2.997008 -0.641353 31 1 0 0.547863 3.543006 -1.851939 32 9 0 -1.792577 2.511727 -1.902464 33 7 0 3.633455 0.072454 0.425797 34 8 0 2.136792 -0.178371 2.092067 35 1 0 3.886958 0.616956 -0.368450 36 16 0 4.942081 -0.604845 1.229574 37 7 0 5.977920 -0.663157 -0.029229 38 8 0 4.553960 -1.908477 1.641175 39 8 0 5.452506 0.326135 2.176321 40 6 0 7.281160 -0.011500 0.134054 41 6 0 5.855771 -1.812901 -0.957954 42 1 0 7.972421 -0.619910 0.703569 43 1 0 7.157221 0.934463 0.632504 44 1 0 7.695662 0.165254 -0.848231 45 6 0 6.841082 -2.932765 -0.624524 46 6 0 5.976534 -1.341487 -2.405718 47 1 0 4.856195 -2.200223 -0.824547 48 1 0 6.666010 -3.783194 -1.275108 49 1 0 6.713585 -3.258861 0.400230 50 1 0 7.869729 -2.617135 -0.766069 51 1 0 5.774304 -2.171636 -3.074320 52 1 0 6.968791 -0.970100 -2.638433 53 1 0 5.261559 -0.555016 -2.620367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2268869 0.0426029 0.0412965 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.4620242938 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.006532 -0.000106 -0.000051 Ang= -0.75 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35080378 A.U. after 12 cycles NFock= 12 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 0.001393550 -0.000171164 -0.000867712 2 6 -0.000548730 -0.000195544 0.000420148 3 8 -0.001183243 -0.000934746 0.001737001 4 8 0.000272071 0.000082793 0.000565935 5 6 -0.000897481 -0.000221333 -0.001111693 6 7 0.000085959 0.000480272 0.000396640 7 6 0.000230364 -0.000257768 0.000600059 8 8 0.000147271 0.000588847 -0.000066460 9 7 -0.001183865 0.001224828 -0.000422075 10 6 0.000901087 -0.000849910 0.000420998 11 6 0.000240187 0.000629059 0.000307109 12 1 0.000272602 0.000448517 0.000557567 13 1 0.000094691 -0.000035264 -0.000268488 14 1 0.000587726 0.000191017 -0.000097203 15 6 0.000274076 -0.000161424 -0.000184110 16 6 0.001018030 -0.001213776 -0.001825980 17 1 -0.000022222 0.000041047 -0.000280454 18 1 -0.000048630 0.000202101 -0.000050199 19 1 -0.000730178 0.000257691 -0.000313216 20 9 -0.000409409 0.000404691 -0.000709357 21 9 0.000400767 0.000212294 0.000427084 22 9 -0.000701652 -0.000071713 0.001099348 23 6 -0.000400547 -0.000563370 -0.000095044 24 6 0.000432799 0.000573653 0.000832949 25 6 0.000245309 -0.000112655 -0.000672657 26 6 -0.000184392 -0.000418697 0.000512901 27 6 -0.000081543 0.000167625 -0.000701770 28 1 0.000203166 0.000122021 0.000021070 29 6 -0.000105460 -0.000773108 -0.000322704 30 17 -0.000147636 0.000114633 -0.000188630 31 1 0.000031023 -0.000056627 -0.000006401 32 9 0.000009509 -0.000374106 0.000073797 33 7 -0.000654926 0.000399286 0.000429188 34 8 0.000191286 0.000007156 0.000109432 35 1 0.000203499 0.000078643 -0.000108570 36 16 -0.001040894 0.000261802 -0.001440534 37 7 0.001569679 -0.000743617 0.001233215 38 8 0.000548305 0.000775539 0.000543310 39 8 -0.000149141 -0.000489139 0.000201354 40 6 -0.001297657 0.000060371 0.000144209 41 6 0.000125018 0.000066390 -0.000477463 42 1 0.000356946 0.000352861 -0.000582448 43 1 -0.000061330 -0.000070755 0.000176470 44 1 0.000048289 -0.000477278 -0.000151471 45 6 0.000360530 -0.000147773 -0.000073275 46 6 -0.000335217 0.000469673 0.000360687 47 1 0.000187698 0.000224871 -0.000265280 48 1 0.000047334 -0.000045124 0.000151332 49 1 -0.000045891 0.000091790 -0.000056883 50 1 -0.000202472 -0.000002731 0.000106049 51 1 0.000045785 0.000170580 0.000066854 52 1 -0.000269369 -0.000185109 -0.000179779 53 1 0.000177329 -0.000127316 0.000025152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825980 RMS 0.000541899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550324 RMS 0.000483894 Search for a local minimum. Step number 43 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 DE= -6.18D-05 DEPred=-4.68D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.3152D-01 3.4265D-01 Trust test= 1.32D+00 RLast= 1.14D-01 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00074 0.00230 0.00239 0.00261 0.00313 Eigenvalues --- 0.00359 0.00436 0.00597 0.00690 0.00809 Eigenvalues --- 0.00906 0.00932 0.01109 0.01182 0.01216 Eigenvalues --- 0.01318 0.01386 0.01425 0.01582 0.01615 Eigenvalues --- 0.01704 0.01800 0.01949 0.02038 0.02104 Eigenvalues --- 0.02274 0.02301 0.02530 0.02665 0.02878 Eigenvalues --- 0.03876 0.04289 0.04924 0.05266 0.05309 Eigenvalues --- 0.05358 0.05455 0.05567 0.05591 0.05593 Eigenvalues --- 0.05663 0.06127 0.06170 0.06287 0.06803 Eigenvalues --- 0.07259 0.07823 0.08730 0.11270 0.12041 Eigenvalues --- 0.12349 0.12926 0.15257 0.15587 0.15800 Eigenvalues --- 0.15901 0.15914 0.15995 0.16002 0.16007 Eigenvalues --- 0.16018 0.16038 0.16044 0.16088 0.16152 Eigenvalues --- 0.16202 0.16213 0.16520 0.17630 0.17753 Eigenvalues --- 0.18094 0.18578 0.20225 0.20453 0.21786 Eigenvalues --- 0.22775 0.23070 0.23347 0.23615 0.23752 Eigenvalues --- 0.24132 0.24212 0.24736 0.24845 0.25004 Eigenvalues --- 0.25020 0.25062 0.25141 0.25259 0.25710 Eigenvalues --- 0.26200 0.26944 0.27630 0.27948 0.28015 Eigenvalues --- 0.28450 0.28855 0.29293 0.29525 0.30646 Eigenvalues --- 0.32017 0.32433 0.32919 0.33284 0.33483 Eigenvalues --- 0.33626 0.33663 0.33733 0.33758 0.33770 Eigenvalues --- 0.33854 0.33875 0.33899 0.33954 0.33994 Eigenvalues --- 0.34138 0.34204 0.34451 0.34558 0.34952 Eigenvalues --- 0.35314 0.35662 0.36205 0.36965 0.37396 Eigenvalues --- 0.38557 0.39118 0.39304 0.39844 0.40908 Eigenvalues --- 0.41379 0.42771 0.42966 0.43346 0.44581 Eigenvalues --- 0.47100 0.48767 0.49742 0.50299 0.53200 Eigenvalues --- 0.54647 0.55109 0.56068 0.57515 0.58467 Eigenvalues --- 0.59234 0.62566 0.71517 0.74498 0.88760 Eigenvalues --- 0.89509 0.92907 1.78543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.80714099D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30430 -0.00971 0.33268 -0.75023 -1.19352 RFO-DIIS coefs: 0.84260 0.61496 -0.14107 Iteration 1 RMS(Cart)= 0.01296128 RMS(Int)= 0.00009897 Iteration 2 RMS(Cart)= 0.00012440 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87097 0.00004 0.00006 -0.00010 -0.00004 2.87093 R2 2.59926 0.00097 -0.00004 0.00006 0.00003 2.59929 R3 2.85283 -0.00046 0.00073 0.00010 0.00083 2.85367 R4 2.02702 -0.00015 -0.00022 -0.00003 -0.00026 2.02677 R5 2.04255 -0.00005 0.00006 0.00005 0.00011 2.04266 R6 2.04917 0.00032 0.00016 0.00007 0.00024 2.04941 R7 2.04690 -0.00013 -0.00007 -0.00005 -0.00012 2.04677 R8 1.78971 -0.00052 -0.00018 -0.00015 -0.00033 1.78938 R9 2.25083 0.00004 0.00007 -0.00004 0.00003 2.25086 R10 2.63193 0.00037 0.00016 -0.00006 0.00010 2.63203 R11 2.75231 0.00011 -0.00019 0.00002 -0.00017 2.75215 R12 2.61880 -0.00023 0.00008 0.00007 0.00015 2.61895 R13 2.69890 -0.00068 -0.00016 -0.00004 -0.00020 2.69871 R14 2.25636 0.00032 0.00004 0.00006 0.00010 2.25646 R15 2.61643 -0.00021 -0.00008 -0.00030 -0.00037 2.61605 R16 2.62381 -0.00134 -0.00007 -0.00015 -0.00021 2.62360 R17 2.51019 0.00034 0.00011 0.00011 0.00022 2.51041 R18 2.88049 0.00032 0.00019 0.00029 0.00049 2.88098 R19 2.01818 -0.00014 -0.00007 -0.00006 -0.00013 2.01805 R20 2.59871 -0.00021 0.00015 -0.00011 0.00004 2.59875 R21 2.60788 -0.00066 -0.00017 0.00022 0.00004 2.60792 R22 2.50789 -0.00074 0.00002 -0.00014 -0.00012 2.50777 R23 2.48069 -0.00060 -0.00031 -0.00020 -0.00051 2.48018 R24 2.48541 0.00130 0.00040 0.00024 0.00064 2.48605 R25 2.63108 0.00024 0.00004 0.00002 0.00006 2.63114 R26 2.02701 -0.00017 -0.00007 -0.00007 -0.00014 2.02688 R27 2.62776 -0.00046 -0.00019 -0.00005 -0.00024 2.62752 R28 2.85123 0.00015 -0.00007 0.00014 0.00007 2.85129 R29 2.61390 0.00040 0.00002 0.00003 0.00005 2.61395 R30 3.29466 0.00009 0.00007 0.00007 0.00014 3.29480 R31 2.59722 -0.00028 0.00005 -0.00014 -0.00008 2.59713 R32 2.02519 -0.00002 -0.00000 -0.00001 -0.00001 2.02518 R33 2.49077 0.00023 -0.00003 0.00010 0.00007 2.49085 R34 2.60446 0.00076 0.00088 0.00006 0.00093 2.60539 R35 2.24449 -0.00007 -0.00013 -0.00001 -0.00014 2.24435 R36 1.88175 -0.00002 0.00020 -0.00002 0.00018 1.88192 R37 3.17187 0.00025 0.00089 0.00013 0.00103 3.17289 R38 3.08260 -0.00044 -0.00079 -0.00007 -0.00087 3.08173 R39 2.68548 -0.00108 -0.00012 -0.00019 -0.00031 2.68517 R40 2.68819 -0.00039 0.00002 0.00003 0.00005 2.68824 R41 2.77072 -0.00027 0.00030 -0.00013 0.00017 2.77089 R42 2.80251 -0.00027 0.00104 -0.00059 0.00046 2.80297 R43 2.04610 0.00048 -0.00013 0.00025 0.00011 2.04621 R44 2.03412 -0.00007 0.00072 -0.00024 0.00048 2.03461 R45 2.04225 -0.00043 -0.00022 -0.00008 -0.00029 2.04196 R46 2.88832 -0.00022 -0.00006 -0.00009 -0.00016 2.88816 R47 2.88630 0.00045 0.00005 0.00002 0.00007 2.88636 R48 2.04140 -0.00027 -0.00038 0.00009 -0.00029 2.04111 R49 2.05028 0.00001 -0.00002 0.00006 0.00004 2.05032 R50 2.04642 -0.00000 -0.00001 -0.00008 -0.00009 2.04633 R51 2.05083 -0.00002 0.00005 0.00003 0.00009 2.05091 R52 2.05022 -0.00006 0.00005 -0.00006 -0.00002 2.05020 R53 2.04986 -0.00019 0.00001 0.00001 0.00002 2.04988 R54 2.04911 0.00017 0.00009 -0.00005 0.00004 2.04915 A1 1.98539 0.00101 0.00099 0.00054 0.00153 1.98692 A2 1.95175 0.00057 -0.00090 -0.00004 -0.00094 1.95081 A3 1.91152 -0.00070 0.00015 -0.00031 -0.00016 1.91136 A4 1.93949 -0.00212 -0.00126 -0.00020 -0.00146 1.93803 A5 1.85829 0.00079 0.00130 0.00008 0.00137 1.85966 A6 1.80604 0.00042 -0.00024 -0.00014 -0.00038 1.80566 A7 1.92308 -0.00022 -0.00038 -0.00045 -0.00082 1.92225 A8 1.89437 0.00046 0.00071 0.00030 0.00102 1.89539 A9 1.95091 -0.00005 0.00009 0.00023 0.00032 1.95123 A10 1.89528 -0.00033 -0.00087 -0.00038 -0.00124 1.89404 A11 1.90136 0.00010 0.00009 0.00005 0.00014 1.90149 A12 1.89791 0.00004 0.00033 0.00023 0.00056 1.89847 A13 1.93848 0.00078 0.00086 0.00033 0.00119 1.93967 A14 2.12347 0.00006 0.00003 -0.00002 0.00001 2.12348 A15 2.17081 0.00003 -0.00016 0.00002 -0.00013 2.17067 A16 1.98888 -0.00010 0.00012 -0.00000 0.00011 1.98900 A17 2.17999 0.00015 -0.00007 -0.00009 -0.00016 2.17983 A18 2.05377 0.00057 -0.00003 0.00016 0.00013 2.05390 A19 2.04746 -0.00072 0.00017 -0.00015 0.00002 2.04748 A20 2.10753 -0.00028 -0.00032 0.00019 -0.00014 2.10739 A21 2.05371 -0.00061 -0.00014 -0.00004 -0.00017 2.05354 A22 2.12186 0.00089 0.00047 -0.00016 0.00031 2.12217 A23 1.96387 0.00260 0.00049 0.00044 0.00090 1.96477 A24 2.23078 -0.00355 -0.00052 -0.00059 -0.00114 2.22964 A25 2.08647 0.00096 0.00045 0.00028 0.00072 2.08719 A26 2.13488 -0.00021 -0.00029 -0.00027 -0.00055 2.13433 A27 2.12245 -0.00170 0.00029 0.00003 0.00031 2.12276 A28 2.02554 0.00191 0.00005 0.00028 0.00033 2.02587 A29 2.11735 -0.00019 0.00010 0.00012 0.00022 2.11757 A30 2.03241 0.00007 -0.00001 -0.00015 -0.00016 2.03225 A31 2.13304 0.00012 -0.00003 0.00005 0.00001 2.13305 A32 2.12003 0.00048 0.00025 0.00013 0.00037 2.12040 A33 2.09358 -0.00069 -0.00019 -0.00013 -0.00033 2.09325 A34 2.06952 0.00021 -0.00005 0.00000 -0.00005 2.06946 A35 1.95513 -0.00050 0.00013 0.00035 0.00047 1.95560 A36 1.96496 0.00010 0.00000 0.00017 0.00017 1.96513 A37 1.92351 0.00026 -0.00032 0.00022 -0.00010 1.92341 A38 1.88982 -0.00016 0.00032 -0.00015 0.00017 1.88999 A39 1.85708 0.00026 -0.00019 -0.00055 -0.00074 1.85633 A40 1.86812 0.00007 0.00006 -0.00009 -0.00003 1.86809 A41 2.12618 -0.00036 -0.00024 -0.00011 -0.00036 2.12582 A42 2.08573 0.00026 0.00016 0.00025 0.00041 2.08615 A43 2.07127 0.00010 0.00008 -0.00014 -0.00006 2.07121 A44 2.05504 0.00024 0.00031 0.00008 0.00039 2.05543 A45 2.00047 -0.00006 0.00042 -0.00054 -0.00012 2.00035 A46 2.22734 -0.00018 -0.00074 0.00048 -0.00025 2.22709 A47 2.11822 -0.00014 -0.00014 0.00007 -0.00007 2.11815 A48 2.13485 -0.00031 -0.00053 0.00016 -0.00037 2.13448 A49 2.02937 0.00046 0.00068 -0.00017 0.00051 2.02987 A50 2.07383 -0.00019 -0.00009 -0.00015 -0.00024 2.07360 A51 2.11724 0.00014 0.00022 0.00005 0.00027 2.11751 A52 2.09208 0.00005 -0.00014 0.00011 -0.00003 2.09205 A53 2.12319 0.00023 0.00020 0.00010 0.00030 2.12349 A54 2.08197 -0.00049 -0.00003 -0.00011 -0.00013 2.08184 A55 2.07799 0.00025 -0.00017 0.00000 -0.00017 2.07782 A56 2.03168 -0.00049 -0.00089 0.00024 -0.00065 2.03103 A57 2.10555 0.00009 0.00057 -0.00023 0.00034 2.10589 A58 2.14169 0.00042 0.00026 -0.00002 0.00025 2.14193 A59 2.09064 -0.00020 -0.00210 -0.00024 -0.00244 2.08820 A60 2.14466 0.00040 -0.00064 -0.00042 -0.00115 2.14350 A61 1.98681 -0.00025 -0.00123 -0.00041 -0.00174 1.98508 A62 1.71122 -0.00056 0.00137 -0.00075 0.00062 1.71184 A63 1.87123 0.00023 0.00048 -0.00035 0.00013 1.87136 A64 1.91174 -0.00013 -0.00065 0.00046 -0.00019 1.91155 A65 1.94351 -0.00014 -0.00042 -0.00002 -0.00044 1.94307 A66 1.88508 0.00057 -0.00084 0.00039 -0.00045 1.88463 A67 2.10087 -0.00008 0.00030 0.00009 0.00039 2.10125 A68 2.05172 0.00084 -0.00145 0.00012 -0.00141 2.05031 A69 2.04729 -0.00056 0.00328 -0.00053 0.00271 2.05000 A70 2.08004 -0.00039 0.00217 -0.00197 0.00016 2.08020 A71 1.95660 0.00080 -0.00092 0.00161 0.00069 1.95730 A72 1.91752 -0.00031 0.00052 0.00006 0.00058 1.91810 A73 1.88850 -0.00045 0.00160 -0.00222 -0.00062 1.88788 A74 1.90049 -0.00024 -0.00055 0.00010 -0.00044 1.90005 A75 1.90193 0.00008 -0.00077 0.00044 -0.00033 1.90160 A76 1.89792 0.00011 0.00013 -0.00003 0.00010 1.89802 A77 1.95878 0.00028 -0.00154 0.00088 -0.00066 1.95812 A78 1.92603 0.00020 -0.00006 -0.00042 -0.00049 1.92554 A79 1.85130 -0.00031 0.00011 -0.00006 0.00005 1.85135 A80 1.96271 -0.00043 0.00089 -0.00087 0.00002 1.96272 A81 1.88269 -0.00000 -0.00008 0.00024 0.00016 1.88285 A82 1.87642 0.00027 0.00074 0.00028 0.00102 1.87743 A83 1.91715 -0.00031 0.00042 -0.00072 -0.00030 1.91685 A84 1.92961 0.00021 -0.00016 0.00050 0.00034 1.92995 A85 1.94925 0.00011 -0.00013 0.00026 0.00012 1.94937 A86 1.88851 0.00006 0.00000 0.00011 0.00011 1.88863 A87 1.87833 -0.00001 0.00022 -0.00037 -0.00015 1.87817 A88 1.89926 -0.00006 -0.00034 0.00020 -0.00014 1.89912 A89 1.91054 0.00025 0.00059 -0.00001 0.00058 1.91112 A90 1.96205 -0.00021 0.00004 -0.00053 -0.00049 1.96156 A91 1.93838 -0.00015 -0.00016 -0.00013 -0.00029 1.93809 A92 1.87577 -0.00012 0.00013 -0.00023 -0.00010 1.87568 A93 1.88607 0.00001 -0.00027 0.00034 0.00007 1.88614 A94 1.88847 0.00022 -0.00035 0.00060 0.00025 1.88872 D1 3.06155 0.00086 0.00156 -0.00150 0.00006 3.06161 D2 0.98833 0.00112 0.00240 -0.00097 0.00143 0.98976 D3 -1.10484 0.00080 0.00146 -0.00159 -0.00012 -1.10497 D4 -1.00679 -0.00073 -0.00012 -0.00136 -0.00148 -1.00827 D5 -3.08002 -0.00048 0.00073 -0.00083 -0.00010 -3.08012 D6 1.10999 -0.00079 -0.00021 -0.00145 -0.00166 1.10833 D7 0.98470 -0.00031 -0.00083 -0.00174 -0.00257 0.98213 D8 -1.08852 -0.00006 0.00001 -0.00121 -0.00120 -1.08972 D9 3.10149 -0.00037 -0.00092 -0.00183 -0.00275 3.09874 D10 0.43939 0.00011 -0.00053 0.00219 0.00166 0.44105 D11 -1.78183 0.00031 0.00096 0.00197 0.00293 -1.77890 D12 2.54637 0.00040 0.00114 0.00220 0.00334 2.54971 D13 1.51242 -0.00048 -0.00048 -0.00037 -0.00085 1.51158 D14 -1.69918 -0.00025 0.00598 0.00168 0.00767 -1.69152 D15 -2.53131 -0.00040 -0.00091 0.00016 -0.00074 -2.53205 D16 0.54027 -0.00016 0.00556 0.00222 0.00777 0.54804 D17 -0.54333 -0.00018 -0.00008 0.00009 0.00001 -0.54332 D18 2.52825 0.00005 0.00638 0.00215 0.00853 2.53677 D19 3.12791 -0.00030 -0.00054 -0.00254 -0.00308 3.12483 D20 0.05578 -0.00023 -0.00205 -0.00093 -0.00298 0.05280 D21 -0.00587 -0.00002 0.00012 -0.00187 -0.00175 -0.00763 D22 -3.07801 0.00006 -0.00139 -0.00026 -0.00165 -3.07966 D23 3.11073 0.00024 0.00141 0.00212 0.00352 3.11425 D24 -0.06033 0.00042 0.00357 0.00269 0.00626 -0.05407 D25 -0.03891 -0.00005 0.00073 0.00142 0.00216 -0.03676 D26 3.07321 0.00013 0.00290 0.00199 0.00489 3.07810 D27 -3.07492 0.00004 -0.00124 0.00148 0.00024 -3.07468 D28 0.08085 -0.00004 -0.00146 0.00134 -0.00012 0.08074 D29 -0.00255 0.00001 0.00025 -0.00012 0.00014 -0.00242 D30 -3.12997 -0.00007 0.00003 -0.00025 -0.00022 -3.13018 D31 -1.66868 0.00034 -0.01048 0.00573 -0.00475 -1.67343 D32 1.46113 0.00035 -0.01054 0.00524 -0.00530 1.45583 D33 1.53701 0.00037 -0.01186 0.00722 -0.00464 1.53237 D34 -1.61636 0.00038 -0.01192 0.00673 -0.00519 -1.62155 D35 2.96595 0.00006 0.00776 0.00155 0.00931 2.97526 D36 -0.11207 0.00006 0.00194 -0.00028 0.00166 -0.11042 D37 -0.16134 -0.00001 0.00754 0.00141 0.00896 -0.15238 D38 3.04382 -0.00001 0.00172 -0.00041 0.00131 3.04512 D39 -2.99475 -0.00040 -0.00804 -0.00228 -0.01031 -3.00505 D40 0.17455 -0.00065 -0.01048 -0.00413 -0.01461 0.15994 D41 0.07250 -0.00011 -0.00118 -0.00009 -0.00127 0.07123 D42 -3.04139 -0.00037 -0.00362 -0.00195 -0.00557 -3.04696 D43 0.00631 0.00014 -0.00021 -0.00052 -0.00073 0.00558 D44 -3.10410 -0.00004 -0.00250 -0.00112 -0.00362 -3.10772 D45 3.12163 0.00033 0.00211 0.00124 0.00335 3.12499 D46 0.01123 0.00014 -0.00019 0.00064 0.00046 0.01168 D47 0.68992 -0.00031 0.00542 0.00142 0.00684 0.69676 D48 -1.44496 0.00020 0.00490 0.00124 0.00614 -1.43882 D49 2.75394 -0.00013 0.00505 0.00110 0.00614 2.76009 D50 -2.42561 -0.00052 0.00312 -0.00032 0.00281 -2.42281 D51 1.72269 -0.00001 0.00261 -0.00050 0.00211 1.72480 D52 -0.36159 -0.00035 0.00275 -0.00065 0.00211 -0.35948 D53 3.10998 -0.00003 -0.00015 -0.00009 -0.00024 3.10974 D54 -0.03066 -0.00001 -0.00046 -0.00017 -0.00063 -0.03129 D55 -0.01999 -0.00004 -0.00009 0.00040 0.00031 -0.01968 D56 3.12256 -0.00001 -0.00040 0.00031 -0.00009 3.12247 D57 -3.13405 -0.00005 -0.00024 -0.00025 -0.00049 -3.13454 D58 0.01630 0.00003 -0.00027 -0.00035 -0.00061 0.01569 D59 -0.00390 -0.00004 -0.00029 -0.00073 -0.00102 -0.00492 D60 -3.13673 0.00004 -0.00032 -0.00082 -0.00115 -3.13788 D61 0.02957 0.00013 0.00078 0.00038 0.00116 0.03073 D62 -3.13779 0.00016 0.00072 0.00118 0.00190 -3.13589 D63 -3.11297 0.00011 0.00109 0.00047 0.00155 -3.11141 D64 0.00286 0.00014 0.00103 0.00126 0.00229 0.00515 D65 -0.01598 -0.00016 -0.00111 -0.00087 -0.00198 -0.01796 D66 3.08268 0.00005 -0.00075 0.00067 -0.00008 3.08260 D67 -3.12799 -0.00019 -0.00108 -0.00176 -0.00284 -3.13083 D68 -0.02934 0.00001 -0.00072 -0.00022 -0.00093 -0.03027 D69 2.35606 0.00015 -0.00388 0.00087 -0.00300 2.35306 D70 -0.68903 -0.00007 -0.00327 0.00094 -0.00233 -0.69136 D71 -0.81432 0.00019 -0.00391 0.00175 -0.00216 -0.81649 D72 2.42377 -0.00003 -0.00331 0.00182 -0.00149 2.42228 D73 -0.00656 0.00008 0.00075 0.00057 0.00132 -0.00524 D74 3.12713 0.00005 0.00051 0.00065 0.00116 3.12829 D75 -3.10768 -0.00009 0.00044 -0.00090 -0.00046 -3.10814 D76 0.02601 -0.00012 0.00019 -0.00081 -0.00062 0.02539 D77 0.01690 0.00002 -0.00003 0.00025 0.00022 0.01712 D78 -3.13343 -0.00006 0.00000 0.00035 0.00035 -3.13308 D79 -3.11691 0.00005 0.00021 0.00017 0.00038 -3.11653 D80 0.01594 -0.00003 0.00024 0.00026 0.00051 0.01645 D81 0.33246 -0.00002 0.00421 0.00106 0.00526 0.33771 D82 3.08279 -0.00021 -0.00884 -0.00232 -0.01114 3.07165 D83 -2.90781 0.00018 0.00362 0.00097 0.00457 -2.90324 D84 -0.15748 -0.00001 -0.00944 -0.00240 -0.01183 -0.16931 D85 3.05840 -0.00009 0.00879 0.00015 0.00894 3.06734 D86 1.04444 0.00022 0.00855 0.00059 0.00913 1.05357 D87 -1.26265 0.00025 0.00828 0.00039 0.00867 -1.25399 D88 -0.45343 -0.00028 -0.00373 -0.00301 -0.00673 -0.46017 D89 -2.46739 0.00004 -0.00398 -0.00257 -0.00654 -2.47394 D90 1.50870 0.00006 -0.00425 -0.00277 -0.00701 1.50169 D91 2.17989 0.00016 -0.00762 0.00204 -0.00557 2.17432 D92 -1.43919 -0.00020 0.00120 -0.00358 -0.00239 -1.44158 D93 -2.14684 0.00009 -0.00656 0.00129 -0.00526 -2.15210 D94 0.51727 -0.00026 0.00226 -0.00433 -0.00209 0.51519 D95 0.19644 0.00036 -0.00723 0.00173 -0.00549 0.19095 D96 2.86055 0.00001 0.00158 -0.00389 -0.00231 2.85824 D97 1.38160 -0.00047 -0.02028 -0.00426 -0.02457 1.35703 D98 -0.73407 -0.00048 -0.01935 -0.00551 -0.02487 -0.75894 D99 -2.80377 -0.00017 -0.02076 -0.00419 -0.02496 -2.82873 D100 -1.27331 -0.00007 -0.02956 0.00105 -0.02850 -1.30181 D101 2.89421 -0.00008 -0.02863 -0.00019 -0.02880 2.86541 D102 0.82450 0.00022 -0.03004 0.00113 -0.02890 0.79561 D103 -1.68493 0.00004 -0.00895 0.00393 -0.00506 -1.68999 D104 2.39428 0.00024 -0.00891 0.00474 -0.00421 2.39007 D105 0.36694 -0.00000 -0.00981 0.00466 -0.00518 0.36175 D106 0.97119 0.00003 -0.00109 -0.00119 -0.00225 0.96894 D107 -1.23278 0.00023 -0.00105 -0.00038 -0.00140 -1.23418 D108 3.02306 -0.00001 -0.00195 -0.00046 -0.00238 3.02068 D109 3.06363 -0.00012 0.00196 0.00013 0.00208 3.06572 D110 0.98067 -0.00013 0.00179 0.00013 0.00192 0.98259 D111 -1.13687 -0.00027 0.00243 -0.00065 0.00178 -1.13509 D112 -1.03558 0.00002 0.00136 -0.00043 0.00093 -1.03466 D113 -3.11855 0.00002 0.00119 -0.00043 0.00076 -3.11779 D114 1.04710 -0.00013 0.00183 -0.00121 0.00062 1.04772 D115 1.03054 0.00009 0.00274 -0.00044 0.00230 1.03284 D116 -1.05242 0.00009 0.00257 -0.00044 0.00213 -1.05029 D117 3.11323 -0.00005 0.00321 -0.00122 0.00199 3.11522 D118 -3.03108 0.00008 -0.00286 0.00044 -0.00243 -3.03351 D119 1.16886 0.00020 -0.00345 0.00107 -0.00238 1.16648 D120 -0.94989 0.00016 -0.00291 0.00076 -0.00215 -0.95204 D121 1.05034 -0.00011 -0.00146 0.00026 -0.00119 1.04914 D122 -1.03291 0.00000 -0.00204 0.00090 -0.00114 -1.03406 D123 3.13153 -0.00003 -0.00151 0.00059 -0.00091 3.13062 D124 -1.01948 -0.00003 -0.00235 0.00030 -0.00206 -1.02154 D125 -3.10273 0.00009 -0.00294 0.00093 -0.00201 -3.10474 D126 1.06171 0.00005 -0.00240 0.00062 -0.00178 1.05993 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.079199 0.001800 NO RMS Displacement 0.012958 0.001200 NO Predicted change in Energy=-3.397404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.128785 0.281906 1.859829 2 6 0 -5.931558 1.565862 1.737019 3 8 0 -5.873462 -0.803348 2.259372 4 8 0 -1.762959 -0.901194 -2.341484 5 6 0 -2.555064 -0.641344 -1.490735 6 7 0 -2.250675 0.233964 -0.450971 7 6 0 -3.125048 0.597589 0.560930 8 8 0 -2.808750 1.407678 1.379167 9 7 0 -4.362243 -0.022601 0.594887 10 6 0 -4.732263 -0.871224 -0.439732 11 6 0 -3.907619 -1.178467 -1.434893 12 1 0 -4.357691 0.410364 2.594138 13 1 0 -5.277082 2.392646 1.499336 14 1 0 -6.409320 1.767503 2.689503 15 6 0 -0.971130 0.867868 -0.470557 16 6 0 -6.127106 -1.482267 -0.512421 17 1 0 -4.203440 -1.807106 -2.245898 18 1 0 -6.695422 1.491047 0.972800 19 1 0 -6.785701 -0.694548 2.030027 20 9 0 -7.068970 -0.617323 -0.157682 21 9 0 -6.248142 -2.553155 0.236636 22 9 0 -6.401345 -1.842885 -1.747513 23 6 0 0.093519 0.358995 0.235665 24 6 0 1.353221 0.950443 0.191540 25 6 0 1.499778 2.106678 -0.566691 26 6 0 0.438601 2.643687 -1.273007 27 6 0 -0.779602 2.009506 -1.221908 28 1 0 -0.042629 -0.517501 0.838691 29 6 0 2.403667 0.254315 1.021341 30 17 0 3.000468 2.991609 -0.635487 31 1 0 0.549138 3.541575 -1.847531 32 9 0 -1.791589 2.511685 -1.900938 33 7 0 3.629856 0.061841 0.421120 34 8 0 2.136154 -0.186865 2.091077 35 1 0 3.882301 0.610645 -0.370614 36 16 0 4.942817 -0.605436 1.227341 37 7 0 5.979904 -0.660776 -0.029973 38 8 0 4.563025 -1.910417 1.641866 39 8 0 5.447072 0.331421 2.171632 40 6 0 7.275702 0.006050 0.132097 41 6 0 5.870762 -1.814092 -0.956272 42 1 0 7.964859 -0.580203 0.726948 43 1 0 7.138211 0.964711 0.602499 44 1 0 7.701197 0.158605 -0.849373 45 6 0 6.871011 -2.920097 -0.621444 46 6 0 5.984444 -1.343640 -2.404959 47 1 0 4.876588 -2.213809 -0.820344 48 1 0 6.707285 -3.773428 -1.271218 49 1 0 6.748183 -3.246811 0.403634 50 1 0 7.895397 -2.590969 -0.763496 51 1 0 5.794191 -2.177472 -3.072479 52 1 0 6.971373 -0.958533 -2.638078 53 1 0 5.258214 -0.567779 -2.620535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2273214 0.0425474 0.0412522 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.1433659590 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000304 0.000063 -0.000161 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35085582 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.000948460 -0.000032074 -0.000568169 2 6 -0.000380688 -0.000187082 0.000312065 3 8 -0.000882994 -0.000727601 0.001297329 4 8 0.000212056 0.000054921 0.000397938 5 6 -0.000664554 -0.000100662 -0.000801608 6 7 0.000004584 0.000322900 0.000272568 7 6 0.000169206 -0.000148074 0.000493341 8 8 0.000149128 0.000540498 0.000010538 9 7 -0.000803343 0.000887723 -0.000334991 10 6 0.000666308 -0.000717724 0.000273440 11 6 0.000166598 0.000403247 0.000201779 12 1 0.000212631 0.000331403 0.000401124 13 1 0.000055701 -0.000025456 -0.000205337 14 1 0.000425083 0.000144220 -0.000072466 15 6 0.000250570 -0.000089401 -0.000157576 16 6 0.000738782 -0.000973716 -0.001332489 17 1 -0.000020403 0.000031186 -0.000182731 18 1 -0.000010682 0.000161902 -0.000046390 19 1 -0.000532994 0.000219429 -0.000241080 20 9 -0.000282019 0.000331984 -0.000584615 21 9 0.000310786 0.000186295 0.000310641 22 9 -0.000578759 0.000030438 0.000862042 23 6 -0.000288481 -0.000497532 0.000015344 24 6 0.000359264 0.000475526 0.000661759 25 6 0.000072632 -0.000018030 -0.000556921 26 6 -0.000119319 -0.000395924 0.000421064 27 6 -0.000070976 0.000134428 -0.000622398 28 1 0.000131767 0.000082212 0.000012764 29 6 -0.000173485 -0.000622590 -0.000280918 30 17 -0.000085554 0.000061930 -0.000134213 31 1 0.000030196 -0.000039941 -0.000013075 32 9 0.000041039 -0.000378892 0.000041348 33 7 -0.000397447 0.000413994 0.000258606 34 8 0.000179954 0.000019642 0.000070778 35 1 0.000107336 0.000053924 -0.000131683 36 16 -0.001146829 0.000188373 -0.001220292 37 7 0.001466039 -0.000452003 0.001412220 38 8 0.000468553 0.000581594 0.000479433 39 8 -0.000159679 -0.000479152 0.000239863 40 6 -0.001156920 0.000082618 -0.000050475 41 6 0.000381555 0.000145507 -0.000658850 42 1 0.000315595 0.000322314 -0.000502385 43 1 -0.000156187 -0.000056229 0.000164076 44 1 0.000110621 -0.000483683 -0.000111110 45 6 0.000268470 -0.000130683 -0.000012151 46 6 -0.000309440 0.000392755 0.000351315 47 1 0.000199078 0.000129404 -0.000205234 48 1 0.000036755 -0.000048900 0.000106312 49 1 -0.000009268 0.000051211 -0.000088315 50 1 -0.000156093 -0.000013399 0.000099324 51 1 0.000038504 0.000137842 0.000048606 52 1 -0.000277541 -0.000204039 -0.000115818 53 1 0.000146405 -0.000096633 0.000015672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466039 RMS 0.000440080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615643 RMS 0.000382101 Search for a local minimum. Step number 44 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 DE= -5.20D-05 DEPred=-3.40D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 8.3152D-01 2.4167D-01 Trust test= 1.53D+00 RLast= 8.06D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 1 0 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00075 0.00230 0.00236 0.00262 0.00291 Eigenvalues --- 0.00352 0.00440 0.00617 0.00679 0.00848 Eigenvalues --- 0.00871 0.00905 0.01127 0.01181 0.01295 Eigenvalues --- 0.01321 0.01384 0.01436 0.01595 0.01640 Eigenvalues --- 0.01719 0.01789 0.01988 0.02027 0.02104 Eigenvalues --- 0.02269 0.02322 0.02536 0.02617 0.02879 Eigenvalues --- 0.03928 0.04278 0.04936 0.05262 0.05309 Eigenvalues --- 0.05353 0.05448 0.05571 0.05586 0.05593 Eigenvalues --- 0.05674 0.06105 0.06164 0.06246 0.06526 Eigenvalues --- 0.07234 0.07808 0.08618 0.11270 0.12043 Eigenvalues --- 0.12314 0.12892 0.15207 0.15478 0.15790 Eigenvalues --- 0.15879 0.15915 0.15971 0.16000 0.16002 Eigenvalues --- 0.16010 0.16033 0.16041 0.16051 0.16129 Eigenvalues --- 0.16204 0.16207 0.16522 0.17588 0.17773 Eigenvalues --- 0.18122 0.18458 0.19842 0.20476 0.21881 Eigenvalues --- 0.22671 0.23047 0.23187 0.23573 0.23747 Eigenvalues --- 0.24102 0.24224 0.24712 0.24847 0.25004 Eigenvalues --- 0.25027 0.25071 0.25122 0.25268 0.25587 Eigenvalues --- 0.26161 0.26833 0.27372 0.27937 0.27979 Eigenvalues --- 0.28401 0.28659 0.29042 0.29476 0.30627 Eigenvalues --- 0.32028 0.32307 0.32932 0.33273 0.33460 Eigenvalues --- 0.33630 0.33658 0.33711 0.33757 0.33773 Eigenvalues --- 0.33837 0.33867 0.33897 0.33953 0.33996 Eigenvalues --- 0.34111 0.34173 0.34355 0.34561 0.34844 Eigenvalues --- 0.35347 0.35665 0.36206 0.36965 0.37383 Eigenvalues --- 0.38546 0.39027 0.39302 0.39724 0.40983 Eigenvalues --- 0.41629 0.42558 0.42957 0.43636 0.45436 Eigenvalues --- 0.46905 0.48853 0.50140 0.50380 0.53533 Eigenvalues --- 0.54551 0.55102 0.56549 0.57526 0.58136 Eigenvalues --- 0.59116 0.62642 0.71496 0.75063 0.88759 Eigenvalues --- 0.89495 0.92847 1.14182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.03261228D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93741 -0.72633 -0.50932 0.39706 0.03483 RFO-DIIS coefs: -0.86447 0.45288 0.22727 0.05068 Iteration 1 RMS(Cart)= 0.02181642 RMS(Int)= 0.00014601 Iteration 2 RMS(Cart)= 0.00022722 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87093 0.00005 -0.00007 -0.00001 -0.00009 2.87085 R2 2.59929 0.00072 -0.00007 0.00007 0.00000 2.59929 R3 2.85367 -0.00043 0.00150 -0.00001 0.00149 2.85515 R4 2.02677 -0.00010 -0.00030 -0.00004 -0.00034 2.02643 R5 2.04266 -0.00004 0.00006 0.00005 0.00011 2.04277 R6 2.04941 0.00023 0.00029 0.00004 0.00034 2.04975 R7 2.04677 -0.00011 -0.00008 -0.00007 -0.00014 2.04663 R8 1.78938 -0.00041 -0.00025 -0.00015 -0.00040 1.78897 R9 2.25086 0.00001 0.00009 -0.00002 0.00007 2.25093 R10 2.63203 0.00024 0.00020 -0.00005 0.00015 2.63218 R11 2.75215 0.00011 -0.00024 0.00002 -0.00022 2.75193 R12 2.61895 -0.00030 0.00028 -0.00011 0.00016 2.61912 R13 2.69871 -0.00061 -0.00014 -0.00014 -0.00028 2.69843 R14 2.25646 0.00028 0.00012 0.00004 0.00016 2.25663 R15 2.61605 -0.00014 -0.00018 -0.00025 -0.00042 2.61563 R16 2.62360 -0.00094 -0.00026 -0.00005 -0.00031 2.62329 R17 2.51041 0.00025 0.00024 0.00007 0.00031 2.51072 R18 2.88098 0.00018 0.00055 0.00008 0.00063 2.88161 R19 2.01805 -0.00009 -0.00013 -0.00002 -0.00016 2.01789 R20 2.59875 -0.00023 0.00013 -0.00014 -0.00001 2.59874 R21 2.60792 -0.00066 0.00006 -0.00003 0.00002 2.60795 R22 2.50777 -0.00056 -0.00003 -0.00009 -0.00012 2.50765 R23 2.48018 -0.00046 -0.00042 -0.00025 -0.00067 2.47951 R24 2.48605 0.00103 0.00069 0.00016 0.00085 2.48690 R25 2.63114 0.00023 0.00002 0.00013 0.00014 2.63128 R26 2.02688 -0.00011 -0.00013 -0.00005 -0.00017 2.02670 R27 2.62752 -0.00036 -0.00031 -0.00012 -0.00043 2.62709 R28 2.85129 0.00016 -0.00007 0.00017 0.00010 2.85139 R29 2.61395 0.00037 0.00004 0.00013 0.00017 2.61412 R30 3.29480 0.00005 0.00014 -0.00001 0.00012 3.29492 R31 2.59713 -0.00025 -0.00001 -0.00016 -0.00017 2.59696 R32 2.02518 -0.00002 -0.00002 -0.00000 -0.00002 2.02516 R33 2.49085 0.00021 0.00004 0.00012 0.00016 2.49101 R34 2.60539 0.00058 0.00112 0.00013 0.00125 2.60664 R35 2.24435 -0.00005 -0.00011 -0.00003 -0.00014 2.24421 R36 1.88192 -0.00006 0.00024 -0.00001 0.00023 1.88216 R37 3.17289 0.00005 0.00161 -0.00004 0.00157 3.17446 R38 3.08173 -0.00044 -0.00066 0.00015 -0.00051 3.08123 R39 2.68517 -0.00088 -0.00028 -0.00014 -0.00042 2.68475 R40 2.68824 -0.00041 0.00005 0.00005 0.00011 2.68835 R41 2.77089 -0.00024 0.00037 -0.00011 0.00026 2.77115 R42 2.80297 -0.00049 0.00127 -0.00047 0.00080 2.80377 R43 2.04621 0.00043 0.00006 0.00013 0.00018 2.04640 R44 2.03461 -0.00016 0.00067 0.00002 0.00068 2.03529 R45 2.04196 -0.00043 -0.00040 -0.00028 -0.00068 2.04127 R46 2.88816 -0.00021 0.00001 -0.00002 -0.00001 2.88815 R47 2.88636 0.00043 0.00019 0.00016 0.00035 2.88672 R48 2.04111 -0.00017 -0.00036 -0.00001 -0.00037 2.04073 R49 2.05032 0.00001 0.00003 0.00006 0.00009 2.05041 R50 2.04633 0.00005 -0.00017 -0.00001 -0.00017 2.04616 R51 2.05091 -0.00003 -0.00001 0.00004 0.00003 2.05095 R52 2.05020 -0.00005 -0.00000 -0.00000 -0.00001 2.05020 R53 2.04988 -0.00021 0.00007 -0.00007 0.00001 2.04988 R54 2.04915 0.00014 0.00010 -0.00005 0.00005 2.04920 A1 1.98692 0.00072 0.00157 0.00045 0.00201 1.98893 A2 1.95081 0.00048 -0.00143 0.00000 -0.00142 1.94939 A3 1.91136 -0.00054 0.00026 -0.00032 -0.00006 1.91130 A4 1.93803 -0.00159 -0.00194 -0.00022 -0.00215 1.93588 A5 1.85966 0.00060 0.00194 0.00012 0.00205 1.86171 A6 1.80566 0.00030 -0.00037 -0.00009 -0.00045 1.80521 A7 1.92225 -0.00019 -0.00054 -0.00044 -0.00097 1.92128 A8 1.89539 0.00033 0.00115 0.00026 0.00141 1.89680 A9 1.95123 -0.00000 -0.00012 0.00031 0.00019 1.95142 A10 1.89404 -0.00023 -0.00127 -0.00033 -0.00160 1.89244 A11 1.90149 0.00007 0.00017 0.00000 0.00017 1.90166 A12 1.89847 0.00002 0.00058 0.00018 0.00076 1.89923 A13 1.93967 0.00055 0.00147 0.00021 0.00168 1.94135 A14 2.12348 0.00005 -0.00005 0.00008 0.00004 2.12351 A15 2.17067 0.00005 -0.00010 -0.00005 -0.00015 2.17052 A16 1.98900 -0.00011 0.00014 -0.00003 0.00010 1.98910 A17 2.17983 0.00019 -0.00017 -0.00002 -0.00019 2.17965 A18 2.05390 0.00051 0.00017 0.00037 0.00054 2.05444 A19 2.04748 -0.00070 -0.00004 -0.00045 -0.00049 2.04699 A20 2.10739 -0.00031 -0.00031 -0.00008 -0.00040 2.10700 A21 2.05354 -0.00046 -0.00020 -0.00001 -0.00021 2.05333 A22 2.12217 0.00077 0.00052 0.00009 0.00061 2.12278 A23 1.96477 0.00193 0.00087 0.00041 0.00124 1.96601 A24 2.22964 -0.00262 -0.00102 -0.00051 -0.00156 2.22808 A25 2.08719 0.00069 0.00067 0.00019 0.00085 2.08803 A26 2.13433 -0.00016 -0.00042 -0.00021 -0.00062 2.13371 A27 2.12276 -0.00115 0.00014 0.00018 0.00031 2.12307 A28 2.02587 0.00131 0.00035 0.00005 0.00040 2.02627 A29 2.11757 -0.00014 0.00021 0.00008 0.00029 2.11786 A30 2.03225 0.00005 0.00002 -0.00015 -0.00013 2.03212 A31 2.13305 0.00010 -0.00016 0.00008 -0.00008 2.13297 A32 2.12040 0.00041 0.00024 0.00011 0.00035 2.12075 A33 2.09325 -0.00062 -0.00022 -0.00016 -0.00038 2.09287 A34 2.06946 0.00021 -0.00002 0.00005 0.00003 2.06950 A35 1.95560 -0.00042 0.00019 0.00039 0.00058 1.95618 A36 1.96513 0.00005 0.00021 0.00013 0.00034 1.96547 A37 1.92341 0.00007 -0.00026 -0.00002 -0.00028 1.92313 A38 1.88999 -0.00009 0.00042 -0.00005 0.00038 1.89036 A39 1.85633 0.00030 -0.00055 -0.00049 -0.00104 1.85529 A40 1.86809 0.00012 -0.00007 -0.00001 -0.00008 1.86801 A41 2.12582 -0.00028 -0.00047 -0.00012 -0.00060 2.12523 A42 2.08615 0.00020 0.00027 0.00019 0.00046 2.08661 A43 2.07121 0.00008 0.00020 -0.00006 0.00014 2.07135 A44 2.05543 0.00015 0.00051 0.00008 0.00058 2.05602 A45 2.00035 -0.00005 0.00045 -0.00032 0.00014 2.00048 A46 2.22709 -0.00011 -0.00096 0.00025 -0.00071 2.22637 A47 2.11815 -0.00013 -0.00006 -0.00001 -0.00008 2.11808 A48 2.13448 -0.00019 -0.00077 0.00004 -0.00073 2.13375 A49 2.02987 0.00033 0.00088 -0.00004 0.00084 2.03071 A50 2.07360 -0.00015 -0.00030 -0.00010 -0.00039 2.07320 A51 2.11751 0.00010 0.00032 0.00003 0.00035 2.11786 A52 2.09205 0.00005 -0.00002 0.00006 0.00005 2.09210 A53 2.12349 0.00018 0.00032 0.00010 0.00042 2.12391 A54 2.08184 -0.00046 -0.00014 -0.00021 -0.00034 2.08150 A55 2.07782 0.00028 -0.00018 0.00011 -0.00007 2.07775 A56 2.03103 -0.00036 -0.00103 0.00000 -0.00103 2.03000 A57 2.10589 0.00007 0.00063 -0.00004 0.00059 2.10648 A58 2.14193 0.00031 0.00029 0.00005 0.00035 2.14228 A59 2.08820 -0.00011 -0.00301 -0.00015 -0.00332 2.08488 A60 2.14350 0.00031 -0.00190 0.00007 -0.00198 2.14152 A61 1.98508 -0.00022 -0.00181 -0.00044 -0.00241 1.98267 A62 1.71184 -0.00053 0.00091 -0.00050 0.00042 1.71225 A63 1.87136 0.00014 0.00022 -0.00011 0.00011 1.87147 A64 1.91155 -0.00013 -0.00071 0.00037 -0.00034 1.91121 A65 1.94307 -0.00007 -0.00038 0.00021 -0.00017 1.94290 A66 1.88463 0.00053 -0.00039 0.00013 -0.00025 1.88437 A67 2.10125 -0.00005 0.00043 -0.00016 0.00027 2.10152 A68 2.05031 0.00100 -0.00069 -0.00152 -0.00221 2.04810 A69 2.05000 -0.00100 0.00349 -0.00155 0.00198 2.05198 A70 2.08020 -0.00014 0.00130 -0.00172 -0.00039 2.07982 A71 1.95730 0.00073 0.00045 0.00151 0.00196 1.95925 A72 1.91810 -0.00026 0.00031 0.00021 0.00052 1.91862 A73 1.88788 -0.00045 0.00058 -0.00207 -0.00149 1.88639 A74 1.90005 -0.00021 -0.00095 0.00015 -0.00080 1.89925 A75 1.90160 0.00010 -0.00024 0.00023 -0.00001 1.90158 A76 1.89802 0.00008 -0.00016 -0.00007 -0.00023 1.89779 A77 1.95812 0.00016 -0.00040 0.00086 0.00046 1.95858 A78 1.92554 0.00033 -0.00021 0.00021 -0.00000 1.92553 A79 1.85135 -0.00032 -0.00005 -0.00081 -0.00087 1.85048 A80 1.96272 -0.00038 -0.00025 -0.00024 -0.00048 1.96224 A81 1.88285 0.00004 0.00003 0.00002 0.00005 1.88291 A82 1.87743 0.00017 0.00097 -0.00013 0.00085 1.87828 A83 1.91685 -0.00023 -0.00031 -0.00029 -0.00060 1.91626 A84 1.92995 0.00015 0.00047 0.00030 0.00078 1.93073 A85 1.94937 0.00007 -0.00001 0.00011 0.00010 1.94947 A86 1.88863 0.00005 0.00017 -0.00005 0.00012 1.88874 A87 1.87817 -0.00000 -0.00023 -0.00020 -0.00043 1.87774 A88 1.89912 -0.00003 -0.00010 0.00012 0.00001 1.89914 A89 1.91112 0.00018 0.00046 -0.00001 0.00046 1.91157 A90 1.96156 -0.00011 -0.00054 -0.00007 -0.00061 1.96095 A91 1.93809 -0.00012 -0.00008 -0.00022 -0.00031 1.93779 A92 1.87568 -0.00013 -0.00001 -0.00032 -0.00033 1.87534 A93 1.88614 0.00001 0.00003 0.00025 0.00029 1.88643 A94 1.88872 0.00017 0.00015 0.00038 0.00054 1.88926 D1 3.06161 0.00063 0.00173 -0.00109 0.00064 3.06224 D2 0.98976 0.00082 0.00289 -0.00060 0.00229 0.99206 D3 -1.10497 0.00059 0.00148 -0.00118 0.00031 -1.10466 D4 -1.00827 -0.00055 -0.00083 -0.00102 -0.00186 -1.01014 D5 -3.08012 -0.00035 0.00033 -0.00053 -0.00020 -3.08032 D6 1.10833 -0.00059 -0.00108 -0.00111 -0.00219 1.10614 D7 0.98213 -0.00023 -0.00194 -0.00131 -0.00325 0.97888 D8 -1.08972 -0.00003 -0.00077 -0.00082 -0.00159 -1.09131 D9 3.09874 -0.00027 -0.00218 -0.00140 -0.00358 3.09516 D10 0.44105 0.00011 -0.00051 0.00308 0.00257 0.44362 D11 -1.77890 0.00021 0.00179 0.00290 0.00469 -1.77421 D12 2.54971 0.00029 0.00210 0.00304 0.00515 2.55486 D13 1.51158 -0.00037 -0.00107 -0.00050 -0.00156 1.51001 D14 -1.69152 -0.00021 0.00844 0.00127 0.00970 -1.68181 D15 -2.53205 -0.00031 -0.00168 -0.00007 -0.00175 -2.53380 D16 0.54804 -0.00015 0.00783 0.00169 0.00952 0.55756 D17 -0.54332 -0.00014 -0.00047 -0.00008 -0.00055 -0.54387 D18 2.53677 0.00002 0.00903 0.00169 0.01072 2.54749 D19 3.12483 -0.00024 -0.00388 -0.00243 -0.00631 3.11852 D20 0.05280 -0.00015 -0.00328 -0.00078 -0.00406 0.04874 D21 -0.00763 -0.00004 -0.00286 -0.00196 -0.00483 -0.01245 D22 -3.07966 0.00005 -0.00227 -0.00031 -0.00257 -3.08223 D23 3.11425 0.00017 0.00413 0.00171 0.00585 3.12010 D24 -0.05407 0.00030 0.00698 0.00216 0.00914 -0.04493 D25 -0.03676 -0.00003 0.00309 0.00123 0.00431 -0.03244 D26 3.07810 0.00010 0.00593 0.00168 0.00761 3.08571 D27 -3.07468 0.00009 0.00083 0.00110 0.00193 -3.07275 D28 0.08074 -0.00000 0.00028 0.00144 0.00172 0.08246 D29 -0.00242 0.00004 0.00024 -0.00052 -0.00028 -0.00269 D30 -3.13018 -0.00005 -0.00031 -0.00018 -0.00048 -3.13067 D31 -1.67343 0.00033 -0.00352 0.01236 0.00884 -1.66458 D32 1.45583 0.00036 -0.00398 0.01229 0.00831 1.46414 D33 1.53237 0.00038 -0.00296 0.01387 0.01091 1.54329 D34 -1.62155 0.00041 -0.00342 0.01380 0.01038 -1.61117 D35 2.97526 0.00006 0.01081 0.00148 0.01231 2.98757 D36 -0.11042 0.00004 0.00224 -0.00009 0.00214 -0.10827 D37 -0.15238 -0.00003 0.01026 0.00183 0.01211 -0.14028 D38 3.04512 -0.00004 0.00169 0.00026 0.00194 3.04707 D39 -3.00505 -0.00030 -0.01210 -0.00245 -0.01454 -3.01959 D40 0.15994 -0.00047 -0.01596 -0.00339 -0.01934 0.14060 D41 0.07123 -0.00010 -0.00200 -0.00057 -0.00257 0.06866 D42 -3.04696 -0.00027 -0.00586 -0.00152 -0.00737 -3.05433 D43 0.00558 0.00011 -0.00079 -0.00004 -0.00083 0.00475 D44 -3.10772 -0.00002 -0.00381 -0.00051 -0.00432 -3.11204 D45 3.12499 0.00025 0.00286 0.00086 0.00373 3.12871 D46 0.01168 0.00012 -0.00016 0.00039 0.00024 0.01192 D47 0.69676 -0.00026 0.00761 0.00156 0.00917 0.70592 D48 -1.43882 0.00013 0.00675 0.00123 0.00798 -1.43083 D49 2.76009 -0.00010 0.00687 0.00118 0.00805 2.76813 D50 -2.42281 -0.00041 0.00398 0.00067 0.00466 -2.41815 D51 1.72480 -0.00001 0.00313 0.00035 0.00347 1.72828 D52 -0.35948 -0.00025 0.00325 0.00029 0.00354 -0.35594 D53 3.10974 -0.00003 -0.00040 -0.00026 -0.00066 3.10909 D54 -0.03129 0.00000 -0.00076 0.00016 -0.00059 -0.03188 D55 -0.01968 -0.00005 0.00006 -0.00019 -0.00012 -0.01981 D56 3.12247 -0.00002 -0.00030 0.00024 -0.00006 3.12241 D57 -3.13454 -0.00004 -0.00027 0.00015 -0.00012 -3.13466 D58 0.01569 0.00005 -0.00051 -0.00022 -0.00074 0.01495 D59 -0.00492 -0.00001 -0.00071 0.00008 -0.00064 -0.00555 D60 -3.13788 0.00008 -0.00096 -0.00029 -0.00125 -3.13913 D61 0.03073 0.00010 0.00113 0.00023 0.00135 0.03208 D62 -3.13589 0.00012 0.00115 0.00039 0.00154 -3.13435 D63 -3.11141 0.00007 0.00149 -0.00020 0.00129 -3.11013 D64 0.00515 0.00009 0.00150 -0.00003 0.00148 0.00663 D65 -0.01796 -0.00010 -0.00172 -0.00016 -0.00188 -0.01983 D66 3.08260 0.00001 -0.00031 -0.00048 -0.00080 3.08180 D67 -3.13083 -0.00012 -0.00178 -0.00033 -0.00211 -3.13294 D68 -0.03027 -0.00001 -0.00037 -0.00066 -0.00103 -0.03130 D69 2.35306 0.00012 -0.00651 0.00110 -0.00541 2.34765 D70 -0.69136 -0.00006 -0.00534 0.00092 -0.00442 -0.69578 D71 -0.81649 0.00015 -0.00645 0.00128 -0.00517 -0.82166 D72 2.42228 -0.00003 -0.00528 0.00109 -0.00419 2.41809 D73 -0.00524 0.00004 0.00111 0.00005 0.00116 -0.00408 D74 3.12829 0.00001 0.00093 -0.00019 0.00074 3.12903 D75 -3.10814 -0.00005 -0.00019 0.00036 0.00017 -3.10797 D76 0.02539 -0.00008 -0.00036 0.00011 -0.00025 0.02514 D77 0.01712 0.00002 0.00014 -0.00001 0.00014 0.01725 D78 -3.13308 -0.00008 0.00039 0.00036 0.00075 -3.13234 D79 -3.11653 0.00005 0.00031 0.00023 0.00055 -3.11599 D80 0.01645 -0.00005 0.00056 0.00060 0.00116 0.01761 D81 0.33771 -0.00001 0.00625 0.00060 0.00683 0.34455 D82 3.07165 -0.00013 -0.01466 -0.00105 -0.01569 3.05596 D83 -2.90324 0.00015 0.00507 0.00079 0.00584 -2.89740 D84 -0.16931 0.00004 -0.01584 -0.00086 -0.01668 -0.18599 D85 3.06734 -0.00012 0.01405 -0.00102 0.01303 3.08037 D86 1.05357 0.00013 0.01402 -0.00100 0.01301 1.06658 D87 -1.25399 0.00020 0.01382 -0.00098 0.01283 -1.24115 D88 -0.46017 -0.00021 -0.00598 -0.00253 -0.00850 -0.46867 D89 -2.47394 0.00004 -0.00601 -0.00251 -0.00852 -2.48246 D90 1.50169 0.00010 -0.00621 -0.00249 -0.00870 1.49299 D91 2.17432 0.00017 -0.00957 0.00656 -0.00300 2.17132 D92 -1.44158 -0.00015 -0.00021 -0.00422 -0.00444 -1.44602 D93 -2.15210 0.00005 -0.00900 0.00626 -0.00273 -2.15483 D94 0.51519 -0.00027 0.00035 -0.00451 -0.00417 0.51102 D95 0.19095 0.00038 -0.00906 0.00632 -0.00273 0.18823 D96 2.85824 0.00005 0.00030 -0.00445 -0.00417 2.85407 D97 1.35703 -0.00049 -0.02982 -0.00623 -0.03607 1.32096 D98 -0.75894 -0.00053 -0.02914 -0.00758 -0.03673 -0.79567 D99 -2.82873 -0.00021 -0.02946 -0.00639 -0.03587 -2.86460 D100 -1.30181 0.00007 -0.03995 0.00468 -0.03526 -1.33707 D101 2.86541 0.00003 -0.03927 0.00333 -0.03592 2.82949 D102 0.79561 0.00035 -0.03960 0.00452 -0.03506 0.76055 D103 -1.68999 0.00006 -0.00315 0.00672 0.00355 -1.68644 D104 2.39007 0.00019 -0.00235 0.00622 0.00385 2.39392 D105 0.36175 -0.00000 -0.00336 0.00672 0.00333 0.36508 D106 0.96894 0.00004 0.00574 -0.00418 0.00159 0.97053 D107 -1.23418 0.00017 0.00654 -0.00468 0.00189 -1.23230 D108 3.02068 -0.00002 0.00553 -0.00419 0.00137 3.02205 D109 3.06572 -0.00019 0.00247 -0.00207 0.00041 3.06612 D110 0.98259 -0.00020 0.00217 -0.00201 0.00016 0.98274 D111 -1.13509 -0.00030 0.00197 -0.00244 -0.00047 -1.13556 D112 -1.03466 0.00007 0.00167 -0.00129 0.00038 -1.03428 D113 -3.11779 0.00007 0.00137 -0.00124 0.00013 -3.11766 D114 1.04772 -0.00004 0.00117 -0.00167 -0.00050 1.04723 D115 1.03284 0.00009 0.00274 -0.00157 0.00117 1.03401 D116 -1.05029 0.00008 0.00244 -0.00152 0.00092 -1.04937 D117 3.11522 -0.00002 0.00225 -0.00195 0.00030 3.11552 D118 -3.03351 0.00009 0.00110 0.00140 0.00250 -3.03101 D119 1.16648 0.00020 0.00115 0.00185 0.00300 1.16948 D120 -0.95204 0.00015 0.00139 0.00157 0.00295 -0.94908 D121 1.04914 -0.00009 0.00199 0.00028 0.00227 1.05141 D122 -1.03406 0.00002 0.00203 0.00073 0.00277 -1.03129 D123 3.13062 -0.00003 0.00227 0.00045 0.00272 3.13334 D124 -1.02154 -0.00003 0.00147 0.00047 0.00194 -1.01960 D125 -3.10474 0.00009 0.00152 0.00092 0.00244 -3.10229 D126 1.05993 0.00003 0.00176 0.00064 0.00240 1.06233 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.102138 0.001800 NO RMS Displacement 0.021819 0.001200 NO Predicted change in Energy=-5.182274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.149776 0.327384 1.839926 2 6 0 -5.948811 1.608370 1.670963 3 8 0 -5.899356 -0.747385 2.258212 4 8 0 -1.761242 -0.938973 -2.321809 5 6 0 -2.554534 -0.668081 -1.475570 6 7 0 -2.253019 0.223937 -0.449152 7 6 0 -3.131476 0.606145 0.552430 8 8 0 -2.817671 1.430679 1.357212 9 7 0 -4.369026 -0.012515 0.591863 10 6 0 -4.734992 -0.881157 -0.427247 11 6 0 -3.906255 -1.206300 -1.413499 12 1 0 -4.386570 0.476131 2.578374 13 1 0 -5.289045 2.426931 1.419568 14 1 0 -6.438465 1.838906 2.610974 15 6 0 -0.973431 0.857225 -0.474317 16 6 0 -6.127271 -1.499986 -0.489526 17 1 0 -4.197193 -1.853696 -2.211294 18 1 0 -6.702153 1.513748 0.898645 19 1 0 -6.808145 -0.647981 2.012383 20 9 0 -7.074692 -0.630637 -0.161594 21 9 0 -6.246935 -2.551944 0.285503 22 9 0 -6.395154 -1.892862 -1.716625 23 6 0 0.091582 0.354152 0.235492 24 6 0 1.351234 0.945352 0.184712 25 6 0 1.497187 2.095615 -0.582254 26 6 0 0.435676 2.626457 -1.292896 27 6 0 -0.782162 1.992292 -1.235644 28 1 0 -0.043904 -0.516943 0.846279 29 6 0 2.403369 0.255615 1.017797 30 17 0 2.998384 2.979243 -0.658037 31 1 0 0.545499 3.519556 -1.874953 32 9 0 -1.794493 2.487746 -1.919254 33 7 0 3.626501 0.053432 0.413025 34 8 0 2.139708 -0.173802 2.093180 35 1 0 3.875666 0.598636 -0.382383 36 16 0 4.947230 -0.588468 1.228837 37 7 0 5.984482 -0.652691 -0.027572 38 8 0 4.581090 -1.890567 1.663453 39 8 0 5.442289 0.368168 2.158131 40 6 0 7.271251 0.033782 0.125406 41 6 0 5.892821 -1.823286 -0.934569 42 1 0 7.956029 -0.515021 0.759899 43 1 0 7.117088 1.013235 0.545995 44 1 0 7.711853 0.142532 -0.854831 45 6 0 6.905244 -2.911285 -0.578058 46 6 0 6.006196 -1.376298 -2.390887 47 1 0 4.903267 -2.232328 -0.794309 48 1 0 6.753759 -3.776914 -1.214475 49 1 0 6.783520 -3.222828 0.451768 50 1 0 7.926083 -2.572427 -0.722868 51 1 0 5.826177 -2.222861 -3.045080 52 1 0 6.990337 -0.986062 -2.627254 53 1 0 5.273209 -0.611064 -2.621202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2281646 0.0424714 0.0411491 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.5606235657 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 0.007136 0.000292 -0.000408 Ang= 0.82 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35092678 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000262761 0.000182742 -0.000084378 2 6 -0.000165286 -0.000199327 0.000174935 3 8 -0.000452102 -0.000447202 0.000654283 4 8 0.000137175 -0.000000566 0.000172878 5 6 -0.000354570 0.000108708 -0.000429212 6 7 -0.000075135 0.000087021 0.000139718 7 6 0.000045586 -0.000034127 0.000295726 8 8 0.000159281 0.000409090 0.000120108 9 7 -0.000224765 0.000483389 -0.000284443 10 6 0.000408648 -0.000547768 0.000139046 11 6 0.000072877 0.000097893 0.000060947 12 1 0.000120535 0.000171543 0.000179808 13 1 0.000005978 -0.000002188 -0.000124536 14 1 0.000201280 0.000085946 -0.000035159 15 6 0.000198885 -0.000003236 -0.000131838 16 6 0.000335017 -0.000631154 -0.000659727 17 1 -0.000013394 0.000034130 -0.000062224 18 1 0.000053678 0.000108066 -0.000038299 19 1 -0.000251296 0.000195771 -0.000170328 20 9 -0.000133065 0.000223926 -0.000420011 21 9 0.000221385 0.000149434 0.000169173 22 9 -0.000432803 0.000135788 0.000555440 23 6 -0.000169345 -0.000390952 0.000176632 24 6 0.000261415 0.000327170 0.000408593 25 6 -0.000018623 0.000065621 -0.000442897 26 6 -0.000038398 -0.000359817 0.000292240 27 6 -0.000119619 0.000128389 -0.000470773 28 1 0.000056839 0.000029021 -0.000015159 29 6 -0.000338153 -0.000479569 -0.000227488 30 17 -0.000034172 0.000006129 -0.000033946 31 1 0.000027012 -0.000013251 -0.000017432 32 9 0.000080502 -0.000369657 -0.000002912 33 7 -0.000059359 0.000508002 -0.000044476 34 8 0.000181260 0.000057747 0.000085621 35 1 -0.000020744 0.000034165 -0.000144255 36 16 -0.001084614 0.000005053 -0.000836763 37 7 0.001114618 -0.000024354 0.001473497 38 8 0.000319200 0.000341338 0.000363612 39 8 -0.000235671 -0.000382721 0.000321276 40 6 -0.000779382 0.000078578 -0.000231912 41 6 0.000596861 0.000076229 -0.000818981 42 1 0.000180399 0.000206967 -0.000368238 43 1 -0.000257456 -0.000044352 0.000119492 44 1 0.000132916 -0.000376216 -0.000034221 45 6 0.000211722 -0.000085683 0.000060771 46 6 -0.000173980 0.000285804 0.000260623 47 1 0.000155171 -0.000014283 -0.000101791 48 1 0.000036607 -0.000057810 0.000057449 49 1 0.000031120 0.000001855 -0.000106071 50 1 -0.000064053 0.000019544 0.000068720 51 1 0.000041917 0.000089961 0.000002574 52 1 -0.000252449 -0.000214392 -0.000026942 53 1 0.000097793 -0.000056398 0.000011252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473497 RMS 0.000311212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349373 RMS 0.000257309 Search for a local minimum. Step number 45 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 DE= -7.10D-05 DEPred=-5.18D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.3152D-01 3.2495D-01 Trust test= 1.37D+00 RLast= 1.08D-01 DXMaxT set to 4.94D-01 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 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00074 0.00230 0.00232 0.00261 0.00278 Eigenvalues --- 0.00348 0.00444 0.00620 0.00650 0.00754 Eigenvalues --- 0.00874 0.00923 0.01124 0.01180 0.01314 Eigenvalues --- 0.01338 0.01384 0.01456 0.01599 0.01655 Eigenvalues --- 0.01715 0.01778 0.02008 0.02062 0.02104 Eigenvalues --- 0.02268 0.02335 0.02552 0.02566 0.02879 Eigenvalues --- 0.03883 0.04280 0.04932 0.05206 0.05330 Eigenvalues --- 0.05351 0.05440 0.05581 0.05591 0.05592 Eigenvalues --- 0.05694 0.06005 0.06159 0.06245 0.06411 Eigenvalues --- 0.07213 0.07732 0.08561 0.11278 0.12041 Eigenvalues --- 0.12393 0.12873 0.15118 0.15394 0.15767 Eigenvalues --- 0.15864 0.15916 0.15954 0.15998 0.16006 Eigenvalues --- 0.16012 0.16032 0.16041 0.16051 0.16135 Eigenvalues --- 0.16202 0.16216 0.16563 0.17597 0.17764 Eigenvalues --- 0.18104 0.18376 0.19742 0.20537 0.21901 Eigenvalues --- 0.22628 0.23025 0.23109 0.23550 0.23748 Eigenvalues --- 0.24104 0.24307 0.24710 0.24854 0.25000 Eigenvalues --- 0.25039 0.25073 0.25092 0.25271 0.25596 Eigenvalues --- 0.26098 0.26742 0.27196 0.27863 0.27977 Eigenvalues --- 0.28277 0.28614 0.29023 0.29441 0.30618 Eigenvalues --- 0.31988 0.32157 0.32930 0.33191 0.33409 Eigenvalues --- 0.33644 0.33666 0.33703 0.33759 0.33776 Eigenvalues --- 0.33841 0.33864 0.33908 0.33950 0.34008 Eigenvalues --- 0.34104 0.34170 0.34313 0.34584 0.34846 Eigenvalues --- 0.35315 0.35721 0.36238 0.36969 0.37376 Eigenvalues --- 0.38531 0.38932 0.39292 0.39639 0.40993 Eigenvalues --- 0.41464 0.42132 0.42908 0.43712 0.45644 Eigenvalues --- 0.46560 0.48863 0.50245 0.50463 0.53559 Eigenvalues --- 0.54420 0.55100 0.56256 0.57344 0.57567 Eigenvalues --- 0.58997 0.62754 0.71602 0.75100 0.88756 Eigenvalues --- 0.89572 0.92791 1.00277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.73509624D-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: 2.62547 -2.00000 -0.56868 2.15738 -1.42013 RFO-DIIS coefs: 0.30547 -0.09951 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04195325 RMS(Int)= 0.00026491 Iteration 2 RMS(Cart)= 0.00058891 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 0.00006 -0.00012 0.00001 -0.00011 2.87074 R2 2.59929 0.00037 -0.00005 0.00009 0.00004 2.59933 R3 2.85515 -0.00045 0.00135 -0.00007 0.00128 2.85643 R4 2.02643 -0.00002 -0.00019 0.00000 -0.00019 2.02624 R5 2.04277 -0.00003 0.00007 -0.00002 0.00004 2.04281 R6 2.04975 0.00010 0.00027 -0.00000 0.00027 2.05002 R7 2.04663 -0.00010 -0.00011 0.00004 -0.00007 2.04656 R8 1.78897 -0.00030 -0.00033 0.00009 -0.00025 1.78873 R9 2.25093 -0.00004 0.00006 0.00003 0.00010 2.25102 R10 2.63218 0.00003 -0.00004 0.00009 0.00005 2.63223 R11 2.75193 0.00011 -0.00014 0.00006 -0.00007 2.75185 R12 2.61912 -0.00037 0.00021 -0.00027 -0.00006 2.61906 R13 2.69843 -0.00051 -0.00022 -0.00002 -0.00024 2.69819 R14 2.25663 0.00020 0.00016 0.00003 0.00019 2.25682 R15 2.61563 -0.00013 -0.00059 0.00038 -0.00022 2.61542 R16 2.62329 -0.00036 -0.00042 0.00036 -0.00006 2.62323 R17 2.51072 0.00015 0.00034 -0.00007 0.00027 2.51099 R18 2.88161 0.00003 0.00076 -0.00030 0.00046 2.88207 R19 2.01789 -0.00003 -0.00016 0.00005 -0.00010 2.01779 R20 2.59874 -0.00027 -0.00013 -0.00012 -0.00025 2.59849 R21 2.60795 -0.00061 0.00033 -0.00053 -0.00020 2.60775 R22 2.50765 -0.00034 -0.00015 0.00015 0.00000 2.50766 R23 2.47951 -0.00030 -0.00059 0.00016 -0.00043 2.47908 R24 2.48690 0.00070 0.00050 0.00045 0.00095 2.48785 R25 2.63128 0.00020 -0.00001 0.00032 0.00031 2.63160 R26 2.02670 -0.00003 -0.00007 -0.00002 -0.00009 2.02661 R27 2.62709 -0.00021 -0.00030 -0.00020 -0.00050 2.62659 R28 2.85139 0.00014 0.00008 -0.00011 -0.00002 2.85137 R29 2.61412 0.00031 0.00016 0.00023 0.00038 2.61450 R30 3.29492 0.00000 0.00004 -0.00005 -0.00001 3.29491 R31 2.59696 -0.00021 -0.00019 -0.00010 -0.00028 2.59668 R32 2.02516 -0.00001 -0.00001 -0.00001 -0.00003 2.02514 R33 2.49101 0.00018 0.00025 0.00002 0.00026 2.49127 R34 2.60664 0.00035 0.00090 0.00013 0.00104 2.60768 R35 2.24421 -0.00008 -0.00008 0.00001 -0.00007 2.24415 R36 1.88216 -0.00009 0.00019 0.00002 0.00020 1.88236 R37 3.17446 -0.00027 0.00130 -0.00049 0.00080 3.17527 R38 3.08123 -0.00047 0.00041 0.00081 0.00122 3.08244 R39 2.68475 -0.00058 -0.00042 0.00029 -0.00013 2.68462 R40 2.68835 -0.00048 0.00027 -0.00023 0.00004 2.68838 R41 2.77115 -0.00020 0.00029 0.00022 0.00050 2.77166 R42 2.80377 -0.00082 0.00051 0.00009 0.00060 2.80437 R43 2.04640 0.00033 0.00022 -0.00003 0.00019 2.04659 R44 2.03529 -0.00026 0.00059 -0.00018 0.00041 2.03570 R45 2.04127 -0.00032 -0.00097 0.00021 -0.00076 2.04051 R46 2.88815 -0.00023 0.00050 -0.00064 -0.00014 2.88802 R47 2.88672 0.00031 0.00034 0.00023 0.00058 2.88729 R48 2.04073 -0.00001 -0.00020 0.00008 -0.00012 2.04062 R49 2.05041 -0.00000 0.00015 -0.00008 0.00007 2.05048 R50 2.04616 0.00010 -0.00038 0.00022 -0.00016 2.04600 R51 2.05095 0.00001 -0.00005 0.00003 -0.00002 2.05093 R52 2.05020 -0.00006 -0.00003 0.00001 -0.00002 2.05018 R53 2.04988 -0.00023 0.00003 -0.00005 -0.00002 2.04986 R54 2.04920 0.00009 0.00004 -0.00005 -0.00001 2.04918 A1 1.98893 0.00033 0.00167 -0.00027 0.00140 1.99033 A2 1.94939 0.00034 -0.00113 -0.00004 -0.00116 1.94822 A3 1.91130 -0.00031 0.00001 0.00008 0.00009 1.91140 A4 1.93588 -0.00081 -0.00181 0.00001 -0.00180 1.93408 A5 1.86171 0.00031 0.00171 0.00003 0.00173 1.86345 A6 1.80521 0.00012 -0.00049 0.00024 -0.00025 1.80496 A7 1.92128 -0.00016 -0.00067 -0.00001 -0.00068 1.92060 A8 1.89680 0.00015 0.00113 -0.00007 0.00106 1.89786 A9 1.95142 0.00009 -0.00002 0.00000 -0.00002 1.95140 A10 1.89244 -0.00010 -0.00117 0.00007 -0.00110 1.89133 A11 1.90166 0.00002 0.00011 0.00003 0.00013 1.90179 A12 1.89923 -0.00001 0.00060 -0.00001 0.00059 1.89982 A13 1.94135 0.00022 0.00126 0.00018 0.00144 1.94279 A14 2.12351 0.00005 -0.00008 0.00016 0.00008 2.12360 A15 2.17052 0.00008 0.00013 -0.00016 -0.00002 2.17050 A16 1.98910 -0.00013 -0.00006 0.00001 -0.00006 1.98903 A17 2.17965 0.00024 -0.00008 0.00008 -0.00001 2.17964 A18 2.05444 0.00038 0.00049 0.00049 0.00098 2.05542 A19 2.04699 -0.00063 -0.00068 -0.00065 -0.00133 2.04566 A20 2.10700 -0.00028 0.00012 -0.00083 -0.00070 2.10630 A21 2.05333 -0.00024 -0.00019 0.00004 -0.00016 2.05316 A22 2.12278 0.00052 0.00008 0.00079 0.00087 2.12365 A23 1.96601 0.00092 0.00077 0.00017 0.00097 1.96698 A24 2.22808 -0.00126 -0.00120 0.00008 -0.00109 2.22699 A25 2.08803 0.00034 0.00065 -0.00022 0.00044 2.08847 A26 2.13371 -0.00014 -0.00047 0.00010 -0.00039 2.13332 A27 2.12307 -0.00034 -0.00018 0.00052 0.00034 2.12341 A28 2.02627 0.00048 0.00071 -0.00062 0.00009 2.02636 A29 2.11786 -0.00006 0.00025 -0.00001 0.00024 2.11809 A30 2.03212 0.00000 -0.00011 0.00009 -0.00001 2.03210 A31 2.13297 0.00006 -0.00011 -0.00008 -0.00019 2.13278 A32 2.12075 0.00031 -0.00005 0.00005 0.00000 2.12075 A33 2.09287 -0.00052 -0.00014 -0.00009 -0.00023 2.09264 A34 2.06950 0.00021 0.00019 0.00004 0.00023 2.06973 A35 1.95618 -0.00028 0.00075 -0.00083 -0.00008 1.95611 A36 1.96547 -0.00001 0.00061 -0.00047 0.00014 1.96561 A37 1.92313 -0.00013 0.00021 -0.00067 -0.00045 1.92268 A38 1.89036 -0.00003 0.00024 0.00010 0.00034 1.89071 A39 1.85529 0.00032 -0.00155 0.00137 -0.00018 1.85512 A40 1.86801 0.00017 -0.00044 0.00067 0.00023 1.86824 A41 2.12523 -0.00017 -0.00068 0.00004 -0.00064 2.12459 A42 2.08661 0.00012 0.00027 -0.00005 0.00022 2.08683 A43 2.07135 0.00005 0.00041 0.00001 0.00042 2.07177 A44 2.05602 0.00004 0.00055 -0.00008 0.00046 2.05648 A45 2.00048 -0.00006 0.00041 -0.00025 0.00016 2.00064 A46 2.22637 0.00002 -0.00096 0.00032 -0.00064 2.22573 A47 2.11808 -0.00011 0.00012 -0.00014 -0.00003 2.11805 A48 2.13375 -0.00002 -0.00073 0.00005 -0.00068 2.13307 A49 2.03071 0.00013 0.00069 0.00007 0.00076 2.03147 A50 2.07320 -0.00009 -0.00054 0.00009 -0.00045 2.07275 A51 2.11786 0.00004 0.00028 -0.00011 0.00017 2.11803 A52 2.09210 0.00004 0.00025 0.00002 0.00028 2.09237 A53 2.12391 0.00012 0.00033 0.00004 0.00037 2.12428 A54 2.08150 -0.00042 -0.00044 -0.00026 -0.00070 2.08080 A55 2.07775 0.00030 0.00012 0.00022 0.00034 2.07808 A56 2.03000 -0.00018 -0.00080 0.00004 -0.00075 2.02925 A57 2.10648 -0.00001 0.00057 -0.00034 0.00023 2.10671 A58 2.14228 0.00020 0.00019 0.00028 0.00047 2.14275 A59 2.08488 -0.00002 -0.00236 0.00020 -0.00211 2.08277 A60 2.14152 0.00024 -0.00232 0.00069 -0.00158 2.13994 A61 1.98267 -0.00020 -0.00220 0.00018 -0.00197 1.98069 A62 1.71225 -0.00053 -0.00067 -0.00147 -0.00214 1.71011 A63 1.87147 0.00007 -0.00030 0.00072 0.00042 1.87189 A64 1.91121 -0.00007 0.00032 -0.00053 -0.00021 1.91101 A65 1.94290 0.00002 0.00020 0.00148 0.00168 1.94458 A66 1.88437 0.00040 0.00060 -0.00090 -0.00030 1.88407 A67 2.10152 -0.00001 -0.00025 0.00032 0.00007 2.10159 A68 2.04810 0.00106 -0.00156 -0.00224 -0.00385 2.04425 A69 2.05198 -0.00135 0.00010 -0.00282 -0.00280 2.04918 A70 2.07982 0.00015 -0.00187 -0.00053 -0.00247 2.07735 A71 1.95925 0.00047 0.00328 -0.00043 0.00285 1.96210 A72 1.91862 -0.00017 0.00057 -0.00077 -0.00021 1.91841 A73 1.88639 -0.00035 -0.00305 0.00097 -0.00208 1.88431 A74 1.89925 -0.00011 -0.00078 0.00013 -0.00065 1.89860 A75 1.90158 0.00012 0.00061 0.00004 0.00065 1.90223 A76 1.89779 0.00004 -0.00073 0.00009 -0.00064 1.89715 A77 1.95858 -0.00006 0.00293 -0.00086 0.00208 1.96065 A78 1.92553 0.00037 -0.00067 0.00077 0.00010 1.92563 A79 1.85048 -0.00023 -0.00166 0.00070 -0.00095 1.84953 A80 1.96224 -0.00020 -0.00162 0.00041 -0.00121 1.96103 A81 1.88291 0.00008 0.00048 -0.00053 -0.00005 1.88285 A82 1.87828 0.00003 0.00047 -0.00051 -0.00004 1.87824 A83 1.91626 -0.00014 -0.00128 0.00011 -0.00117 1.91508 A84 1.93073 0.00006 0.00135 -0.00018 0.00117 1.93190 A85 1.94947 0.00001 0.00042 -0.00048 -0.00007 1.94940 A86 1.88874 0.00004 -0.00005 0.00014 0.00008 1.88883 A87 1.87774 0.00003 -0.00087 0.00036 -0.00051 1.87723 A88 1.89914 -0.00000 0.00038 0.00008 0.00047 1.89961 A89 1.91157 0.00006 -0.00014 -0.00007 -0.00021 1.91136 A90 1.96095 0.00002 -0.00077 0.00052 -0.00025 1.96070 A91 1.93779 -0.00008 -0.00012 -0.00009 -0.00020 1.93758 A92 1.87534 -0.00012 -0.00040 -0.00025 -0.00066 1.87468 A93 1.88643 0.00002 0.00065 0.00001 0.00066 1.88709 A94 1.88926 0.00009 0.00083 -0.00015 0.00069 1.88994 D1 3.06224 0.00028 0.00088 0.00019 0.00107 3.06331 D2 0.99206 0.00040 0.00201 0.00016 0.00217 0.99423 D3 -1.10466 0.00026 0.00054 0.00022 0.00076 -1.10391 D4 -1.01014 -0.00027 -0.00119 -0.00005 -0.00123 -1.01137 D5 -3.08032 -0.00015 -0.00005 -0.00008 -0.00013 -3.08045 D6 1.10614 -0.00029 -0.00153 -0.00002 -0.00154 1.10460 D7 0.97888 -0.00011 -0.00241 0.00028 -0.00214 0.97674 D8 -1.09131 0.00001 -0.00127 0.00024 -0.00103 -1.09234 D9 3.09516 -0.00013 -0.00275 0.00030 -0.00245 3.09271 D10 0.44362 0.00010 0.00219 -0.00119 0.00100 0.44462 D11 -1.77421 0.00005 0.00390 -0.00093 0.00297 -1.77124 D12 2.55486 0.00013 0.00444 -0.00123 0.00320 2.55806 D13 1.51001 -0.00021 -0.00106 0.00045 -0.00061 1.50941 D14 -1.68181 -0.00014 0.00653 0.00106 0.00759 -1.67422 D15 -2.53380 -0.00016 -0.00118 0.00007 -0.00111 -2.53491 D16 0.55756 -0.00009 0.00641 0.00068 0.00709 0.56465 D17 -0.54387 -0.00008 -0.00025 0.00024 -0.00002 -0.54388 D18 2.54749 -0.00001 0.00734 0.00084 0.00818 2.55567 D19 3.11852 -0.00014 -0.00806 -0.00070 -0.00876 3.10976 D20 0.04874 -0.00004 -0.00331 0.00058 -0.00273 0.04601 D21 -0.01245 -0.00006 -0.00666 -0.00169 -0.00834 -0.02079 D22 -3.08223 0.00004 -0.00191 -0.00041 -0.00231 -3.08454 D23 3.12010 0.00008 0.00638 0.00009 0.00648 3.12657 D24 -0.04493 0.00014 0.00860 -0.00018 0.00841 -0.03652 D25 -0.03244 -0.00000 0.00494 0.00111 0.00605 -0.02640 D26 3.08571 0.00006 0.00715 0.00083 0.00798 3.09370 D27 -3.07275 0.00014 0.00423 0.00134 0.00557 -3.06718 D28 0.08246 0.00004 0.00395 0.00126 0.00520 0.08766 D29 -0.00269 0.00008 -0.00046 0.00011 -0.00034 -0.00304 D30 -3.13067 -0.00003 -0.00074 0.00003 -0.00071 -3.13138 D31 -1.66458 0.00031 0.02156 0.01498 0.03655 -1.62804 D32 1.46414 0.00035 0.02108 0.01553 0.03661 1.50075 D33 1.54329 0.00037 0.02592 0.01614 0.04206 1.58535 D34 -1.61117 0.00041 0.02544 0.01668 0.04212 -1.56905 D35 2.98757 0.00002 0.00771 0.00043 0.00813 2.99570 D36 -0.10827 0.00001 0.00084 -0.00013 0.00070 -0.10757 D37 -0.14028 -0.00008 0.00743 0.00036 0.00778 -0.13250 D38 3.04707 -0.00009 0.00055 -0.00021 0.00035 3.04742 D39 -3.01959 -0.00015 -0.01040 -0.00103 -0.01143 -3.03102 D40 0.14060 -0.00023 -0.01413 -0.00084 -0.01497 0.12563 D41 0.06866 -0.00006 -0.00234 -0.00037 -0.00272 0.06594 D42 -3.05433 -0.00015 -0.00608 -0.00018 -0.00626 -3.06059 D43 0.00475 0.00007 -0.00071 -0.00016 -0.00088 0.00388 D44 -3.11204 0.00001 -0.00305 0.00013 -0.00293 -3.11497 D45 3.12871 0.00014 0.00282 -0.00033 0.00248 3.13119 D46 0.01192 0.00008 0.00048 -0.00005 0.00043 0.01235 D47 0.70592 -0.00019 0.00699 -0.00038 0.00660 0.71253 D48 -1.43083 0.00008 0.00566 0.00045 0.00611 -1.42473 D49 2.76813 -0.00004 0.00567 0.00037 0.00604 2.77417 D50 -2.41815 -0.00026 0.00348 -0.00021 0.00327 -2.41488 D51 1.72828 0.00000 0.00215 0.00063 0.00278 1.73105 D52 -0.35594 -0.00012 0.00216 0.00055 0.00271 -0.35323 D53 3.10909 -0.00001 -0.00075 0.00062 -0.00012 3.10896 D54 -0.03188 0.00002 -0.00029 0.00030 0.00001 -0.03187 D55 -0.01981 -0.00005 -0.00027 0.00009 -0.00018 -0.01999 D56 3.12241 -0.00002 0.00019 -0.00023 -0.00004 3.12237 D57 -3.13466 -0.00005 -0.00005 -0.00132 -0.00137 -3.13603 D58 0.01495 0.00008 -0.00098 -0.00063 -0.00161 0.01334 D59 -0.00555 -0.00001 -0.00052 -0.00079 -0.00132 -0.00687 D60 -3.13913 0.00012 -0.00145 -0.00010 -0.00155 -3.14068 D61 0.03208 0.00007 0.00151 0.00023 0.00174 0.03382 D62 -3.13435 0.00008 0.00121 -0.00035 0.00086 -3.13349 D63 -3.11013 0.00004 0.00105 0.00055 0.00160 -3.10852 D64 0.00663 0.00005 0.00075 -0.00003 0.00072 0.00735 D65 -0.01983 -0.00005 -0.00202 0.00013 -0.00188 -0.02172 D66 3.08180 -0.00001 0.00016 -0.00070 -0.00055 3.08126 D67 -3.13294 -0.00006 -0.00170 0.00081 -0.00089 -3.13383 D68 -0.03130 -0.00002 0.00048 -0.00003 0.00045 -0.03085 D69 2.34765 0.00009 -0.00608 0.00073 -0.00535 2.34230 D70 -0.69578 -0.00005 -0.00562 0.00085 -0.00477 -0.70055 D71 -0.82166 0.00010 -0.00639 0.00007 -0.00631 -0.82797 D72 2.41809 -0.00004 -0.00593 0.00020 -0.00573 2.41236 D73 -0.00408 0.00000 0.00127 -0.00080 0.00047 -0.00361 D74 3.12903 -0.00002 0.00117 -0.00051 0.00066 3.12969 D75 -3.10797 -0.00003 -0.00075 -0.00001 -0.00076 -3.10873 D76 0.02514 -0.00006 -0.00085 0.00028 -0.00057 0.02457 D77 0.01725 0.00003 0.00003 0.00115 0.00118 0.01843 D78 -3.13234 -0.00010 0.00096 0.00045 0.00141 -3.13093 D79 -3.11599 0.00005 0.00013 0.00085 0.00099 -3.11500 D80 0.01761 -0.00007 0.00105 0.00016 0.00121 0.01882 D81 0.34455 -0.00002 0.00487 0.00022 0.00510 0.34964 D82 3.05596 -0.00001 -0.01393 0.00324 -0.01071 3.04525 D83 -2.89740 0.00011 0.00442 0.00005 0.00449 -2.89292 D84 -0.18599 0.00011 -0.01438 0.00307 -0.01132 -0.19731 D85 3.08037 -0.00013 0.01042 -0.00216 0.00825 3.08862 D86 1.06658 0.00004 0.01056 -0.00339 0.00716 1.07375 D87 -1.24115 0.00005 0.01087 -0.00397 0.00691 -1.23425 D88 -0.46867 -0.00009 -0.00745 0.00069 -0.00676 -0.47543 D89 -2.48246 0.00008 -0.00731 -0.00054 -0.00785 -2.49030 D90 1.49299 0.00008 -0.00700 -0.00111 -0.00810 1.48489 D91 2.17132 0.00018 0.00590 0.01067 0.01656 2.18789 D92 -1.44602 -0.00009 -0.00176 -0.00144 -0.00319 -1.44920 D93 -2.15483 0.00001 0.00530 0.01124 0.01653 -2.13830 D94 0.51102 -0.00026 -0.00235 -0.00087 -0.00321 0.50780 D95 0.18823 0.00036 0.00565 0.01213 0.01777 0.20599 D96 2.85407 0.00009 -0.00201 0.00002 -0.00198 2.85209 D97 1.32096 -0.00046 -0.03843 -0.00938 -0.04779 1.27317 D98 -0.79567 -0.00051 -0.04004 -0.00871 -0.04874 -0.84441 D99 -2.86460 -0.00025 -0.03768 -0.00895 -0.04662 -2.91123 D100 -1.33707 0.00023 -0.03119 0.00358 -0.02762 -1.36468 D101 2.82949 0.00018 -0.03280 0.00425 -0.02856 2.80093 D102 0.76055 0.00043 -0.03044 0.00401 -0.02644 0.73411 D103 -1.68644 0.00007 0.01455 0.00721 0.02177 -1.66467 D104 2.39392 0.00009 0.01498 0.00671 0.02170 2.41562 D105 0.36508 -0.00001 0.01569 0.00654 0.02223 0.38731 D106 0.97053 0.00004 0.00687 -0.00562 0.00124 0.97177 D107 -1.23230 0.00005 0.00731 -0.00612 0.00118 -1.23111 D108 3.02205 -0.00004 0.00801 -0.00629 0.00171 3.02376 D109 3.06612 -0.00021 -0.00209 -0.00002 -0.00211 3.06402 D110 0.98274 -0.00021 -0.00205 -0.00014 -0.00220 0.98055 D111 -1.13556 -0.00026 -0.00376 0.00020 -0.00356 -1.13912 D112 -1.03428 0.00009 -0.00195 0.00067 -0.00128 -1.03556 D113 -3.11766 0.00009 -0.00191 0.00054 -0.00137 -3.11903 D114 1.04723 0.00004 -0.00362 0.00089 -0.00274 1.04449 D115 1.03401 0.00006 -0.00202 -0.00006 -0.00208 1.03193 D116 -1.04937 0.00006 -0.00198 -0.00019 -0.00217 -1.05154 D117 3.11552 0.00001 -0.00369 0.00015 -0.00354 3.11198 D118 -3.03101 0.00005 0.01144 -0.00296 0.00848 -3.02253 D119 1.16948 0.00014 0.01253 -0.00293 0.00960 1.17908 D120 -0.94908 0.00007 0.01208 -0.00304 0.00904 -0.94004 D121 1.05141 -0.00002 0.00932 -0.00275 0.00657 1.05798 D122 -1.03129 0.00008 0.01041 -0.00271 0.00770 -1.02359 D123 3.13334 0.00001 0.00996 -0.00283 0.00713 3.14047 D124 -1.01960 -0.00002 0.00938 -0.00200 0.00737 -1.01223 D125 -3.10229 0.00008 0.01047 -0.00197 0.00850 -3.09380 D126 1.06233 0.00000 0.01002 -0.00209 0.00793 1.07026 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.222831 0.001800 NO RMS Displacement 0.041935 0.001200 NO Predicted change in Energy=-3.993392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.191062 0.436280 1.785125 2 6 0 -5.988428 1.700724 1.514670 3 8 0 -5.946503 -0.612711 2.255177 4 8 0 -1.732247 -1.060409 -2.242962 5 6 0 -2.536786 -0.748596 -1.421728 6 7 0 -2.251696 0.198906 -0.441331 7 6 0 -3.146860 0.636916 0.521827 8 8 0 -2.846982 1.508712 1.280967 9 7 0 -4.383524 0.018014 0.577754 10 6 0 -4.731373 -0.910868 -0.393406 11 6 0 -3.886764 -1.289438 -1.346777 12 1 0 -4.443499 0.636126 2.527360 13 1 0 -5.324108 2.502755 1.224833 14 1 0 -6.499057 1.992414 2.426273 15 6 0 -0.974033 0.834957 -0.482502 16 6 0 -6.118860 -1.542560 -0.436554 17 1 0 -4.162616 -1.986027 -2.107564 18 1 0 -6.723870 1.553205 0.733494 19 1 0 -6.849724 -0.535428 1.982810 20 9 0 -7.076527 -0.660827 -0.178998 21 9 0 -6.243686 -2.543901 0.401747 22 9 0 -6.365380 -2.014368 -1.640646 23 6 0 0.093639 0.350063 0.235655 24 6 0 1.351413 0.944081 0.169111 25 6 0 1.491974 2.079069 -0.620795 26 6 0 0.427361 2.591583 -1.340589 27 6 0 -0.787728 1.954032 -1.268159 28 1 0 -0.038011 -0.508165 0.865127 29 6 0 2.408142 0.275235 1.013318 30 17 0 2.990761 2.964785 -0.717050 31 1 0 0.532984 3.472877 -1.941098 32 9 0 -1.803131 2.430171 -1.961141 33 7 0 3.628286 0.058913 0.406156 34 8 0 2.150398 -0.128340 2.100044 35 1 0 3.872419 0.588914 -0.401134 36 16 0 4.957384 -0.548561 1.235500 37 7 0 5.989468 -0.637198 -0.024509 38 8 0 4.604204 -1.840700 1.708633 39 8 0 5.447443 0.438646 2.135025 40 6 0 7.277985 0.049044 0.116902 41 6 0 5.904080 -1.836421 -0.894482 42 1 0 7.947321 -0.464810 0.795759 43 1 0 7.121887 1.052287 0.476888 44 1 0 7.737535 0.098993 -0.858942 45 6 0 6.908171 -2.916878 -0.494444 46 6 0 6.034522 -1.436961 -2.363449 47 1 0 4.911509 -2.237018 -0.751664 48 1 0 6.756975 -3.801320 -1.104583 49 1 0 6.777253 -3.195266 0.543626 50 1 0 7.931754 -2.587949 -0.642671 51 1 0 5.850547 -2.301948 -2.991919 52 1 0 7.025253 -1.066158 -2.603493 53 1 0 5.312298 -0.671134 -2.623805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2292362 0.0424389 0.0410058 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.2150244526 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999849 0.017333 0.000561 -0.000613 Ang= 1.99 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35102841 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 -0.000337505 0.000325776 0.000347111 2 6 -0.000004529 -0.000225882 0.000075838 3 8 -0.000099909 -0.000244806 0.000114912 4 8 0.000090278 -0.000082999 0.000013891 5 6 -0.000169420 0.000277020 -0.000227430 6 7 -0.000144140 -0.000037586 0.000108308 7 6 -0.000036308 0.000007836 0.000174300 8 8 0.000131711 0.000166211 0.000152160 9 7 0.000225736 0.000231366 -0.000290609 10 6 0.000195487 -0.000370972 0.000002736 11 6 0.000053274 -0.000084038 -0.000013715 12 1 0.000039342 0.000046357 0.000026222 13 1 -0.000021891 0.000029447 -0.000063133 14 1 0.000035142 0.000045994 -0.000002702 15 6 0.000090028 -0.000009567 -0.000147685 16 6 0.000078186 -0.000245611 -0.000219471 17 1 -0.000002462 0.000057598 0.000021150 18 1 0.000117922 0.000077415 -0.000038467 19 1 -0.000034325 0.000232572 -0.000128677 20 9 -0.000200198 0.000089187 -0.000179890 21 9 0.000153309 0.000120567 0.000188648 22 9 -0.000133162 0.000069314 0.000167165 23 6 -0.000032568 -0.000294954 0.000240910 24 6 0.000201648 0.000163970 0.000235720 25 6 -0.000117757 0.000138104 -0.000298672 26 6 -0.000015855 -0.000299320 0.000177474 27 6 -0.000083999 0.000159248 -0.000260819 28 1 -0.000013134 0.000019175 -0.000030327 29 6 -0.000481636 -0.000368498 -0.000170612 30 17 0.000007258 -0.000044694 0.000024987 31 1 0.000032484 0.000001946 -0.000016457 32 9 0.000115259 -0.000303522 -0.000030964 33 7 0.000187089 0.000393135 -0.000325778 34 8 0.000163317 0.000130202 0.000093124 35 1 -0.000088472 0.000030314 -0.000149098 36 16 -0.000569494 -0.000265671 -0.000128579 37 7 0.000449056 0.000310255 0.001127777 38 8 0.000256820 0.000306036 0.000246651 39 8 -0.000346011 -0.000208504 0.000228366 40 6 -0.000259405 0.000025416 -0.000306873 41 6 0.000482445 0.000008346 -0.000740077 42 1 -0.000023576 0.000107800 -0.000208363 43 1 -0.000218203 -0.000055962 0.000047861 44 1 0.000094399 -0.000240624 0.000004059 45 6 0.000102363 -0.000042284 0.000059102 46 6 0.000006565 0.000144731 0.000119291 47 1 0.000125099 -0.000114614 0.000000667 48 1 0.000012827 -0.000050781 -0.000008178 49 1 0.000025670 0.000001897 -0.000066051 50 1 0.000022905 0.000067713 0.000016943 51 1 0.000054546 0.000041160 -0.000024883 52 1 -0.000163998 -0.000211016 0.000032435 53 1 0.000047787 -0.000024206 0.000029704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127777 RMS 0.000207275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112781 RMS 0.000169967 Search for a local minimum. Step number 46 out of a maximum of 284 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 37 38 39 40 41 42 43 44 45 46 DE= -1.02D-04 DEPred=-3.99D-05 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.3152D-01 4.2987D-01 Trust test= 2.54D+00 RLast= 1.43D-01 DXMaxT set to 4.94D-01 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 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00082 0.00210 0.00230 0.00249 0.00258 Eigenvalues --- 0.00334 0.00437 0.00511 0.00620 0.00707 Eigenvalues --- 0.00877 0.00970 0.01124 0.01176 0.01285 Eigenvalues --- 0.01319 0.01367 0.01459 0.01604 0.01618 Eigenvalues --- 0.01708 0.01793 0.01960 0.02054 0.02105 Eigenvalues --- 0.02270 0.02352 0.02475 0.02590 0.02885 Eigenvalues --- 0.03858 0.04288 0.04927 0.05176 0.05332 Eigenvalues --- 0.05358 0.05431 0.05574 0.05594 0.05596 Eigenvalues --- 0.05684 0.05927 0.06173 0.06282 0.06591 Eigenvalues --- 0.07210 0.07717 0.08565 0.11282 0.12057 Eigenvalues --- 0.12372 0.12924 0.15042 0.15434 0.15748 Eigenvalues --- 0.15854 0.15913 0.15968 0.15998 0.16005 Eigenvalues --- 0.16013 0.16028 0.16038 0.16048 0.16138 Eigenvalues --- 0.16203 0.16256 0.16633 0.17643 0.17746 Eigenvalues --- 0.18099 0.18433 0.20008 0.20500 0.21898 Eigenvalues --- 0.22742 0.22801 0.23138 0.23532 0.23738 Eigenvalues --- 0.24111 0.24491 0.24697 0.24830 0.24891 Eigenvalues --- 0.25012 0.25065 0.25112 0.25198 0.25811 Eigenvalues --- 0.26014 0.26596 0.27108 0.27832 0.27983 Eigenvalues --- 0.28148 0.28565 0.28949 0.29550 0.30594 Eigenvalues --- 0.31970 0.32025 0.32913 0.33133 0.33371 Eigenvalues --- 0.33638 0.33682 0.33724 0.33761 0.33784 Eigenvalues --- 0.33847 0.33884 0.33923 0.33950 0.34018 Eigenvalues --- 0.34141 0.34236 0.34285 0.34634 0.34889 Eigenvalues --- 0.35281 0.35878 0.36297 0.36966 0.37296 Eigenvalues --- 0.38196 0.38618 0.39264 0.39521 0.40537 Eigenvalues --- 0.41029 0.41804 0.42868 0.43673 0.45180 Eigenvalues --- 0.45782 0.48840 0.50243 0.50429 0.51243 Eigenvalues --- 0.53712 0.54808 0.55116 0.57222 0.57548 Eigenvalues --- 0.59067 0.62630 0.71616 0.73370 0.88761 Eigenvalues --- 0.89488 0.92746 1.09022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.36294060D-04. 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: 0.87994 0.50593 -2.00000 0.86872 2.24884 RFO-DIIS coefs: -1.17602 -0.32741 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10270004 RMS(Int)= 0.00163206 Iteration 2 RMS(Cart)= 0.00386998 RMS(Int)= 0.00004571 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00004568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87074 0.00009 0.00017 -0.00011 0.00006 2.87080 R2 2.59933 0.00007 0.00002 0.00012 0.00013 2.59947 R3 2.85643 -0.00052 -0.00176 0.00185 0.00010 2.85653 R4 2.02624 0.00001 0.00028 -0.00041 -0.00013 2.02612 R5 2.04281 0.00000 -0.00007 0.00017 0.00011 2.04292 R6 2.05002 -0.00000 -0.00034 0.00053 0.00019 2.05021 R7 2.04656 -0.00010 0.00005 -0.00021 -0.00016 2.04639 R8 1.78873 -0.00026 0.00022 -0.00060 -0.00039 1.78834 R9 2.25102 -0.00011 -0.00010 0.00018 0.00008 2.25110 R10 2.63223 -0.00014 -0.00033 0.00009 -0.00024 2.63199 R11 2.75185 0.00009 0.00022 -0.00006 0.00017 2.75202 R12 2.61906 -0.00034 -0.00030 0.00001 -0.00029 2.61877 R13 2.69819 -0.00041 0.00013 -0.00062 -0.00048 2.69771 R14 2.25682 0.00010 -0.00016 0.00045 0.00029 2.25711 R15 2.61542 -0.00024 0.00004 -0.00080 -0.00077 2.61464 R16 2.62323 0.00001 0.00026 -0.00031 -0.00006 2.62317 R17 2.51099 0.00009 -0.00027 0.00059 0.00032 2.51131 R18 2.88207 -0.00002 -0.00061 0.00100 0.00039 2.88247 R19 2.01779 -0.00000 0.00014 -0.00023 -0.00010 2.01769 R20 2.59849 -0.00026 -0.00015 -0.00064 -0.00079 2.59770 R21 2.60775 -0.00041 0.00015 -0.00022 -0.00007 2.60768 R22 2.50766 -0.00026 0.00004 -0.00014 -0.00010 2.50756 R23 2.47908 -0.00027 0.00037 -0.00110 -0.00072 2.47836 R24 2.48785 0.00021 -0.00094 0.00166 0.00072 2.48857 R25 2.63160 0.00013 -0.00009 0.00082 0.00073 2.63232 R26 2.02661 0.00002 0.00018 -0.00022 -0.00004 2.02657 R27 2.62659 -0.00009 0.00038 -0.00108 -0.00070 2.62589 R28 2.85137 0.00014 0.00004 0.00020 0.00024 2.85161 R29 2.61450 0.00022 -0.00008 0.00099 0.00092 2.61542 R30 3.29491 -0.00004 -0.00014 -0.00009 -0.00023 3.29468 R31 2.59668 -0.00019 0.00002 -0.00072 -0.00069 2.59599 R32 2.02514 0.00001 0.00004 -0.00005 -0.00002 2.02512 R33 2.49127 0.00013 -0.00007 0.00060 0.00053 2.49180 R34 2.60768 0.00010 -0.00127 0.00181 0.00053 2.60821 R35 2.24415 -0.00013 0.00010 -0.00011 -0.00001 2.24414 R36 1.88236 -0.00011 -0.00025 0.00031 0.00006 1.88242 R37 3.17527 -0.00048 -0.00162 0.00120 -0.00042 3.17485 R38 3.08244 -0.00036 0.00070 0.00205 0.00275 3.08519 R39 2.68462 -0.00047 0.00033 -0.00051 -0.00018 2.68444 R40 2.68838 -0.00046 0.00003 -0.00000 0.00002 2.68840 R41 2.77166 -0.00014 -0.00040 0.00067 0.00027 2.77192 R42 2.80437 -0.00082 -0.00090 0.00102 0.00012 2.80449 R43 2.04659 0.00023 -0.00014 0.00054 0.00040 2.04699 R44 2.03570 -0.00022 -0.00061 0.00057 -0.00004 2.03566 R45 2.04051 -0.00019 0.00055 -0.00144 -0.00089 2.03962 R46 2.88802 -0.00011 0.00029 0.00002 0.00031 2.88833 R47 2.88729 0.00013 -0.00057 0.00130 0.00073 2.88803 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0.01047 2.81139 D102 0.73411 0.00036 0.04425 -0.03080 0.01349 0.74760 D103 -1.66467 0.00002 -0.00067 0.03542 0.03470 -1.62998 D104 2.41562 -0.00005 -0.00120 0.03441 0.03315 2.44878 D105 0.38731 -0.00001 0.00013 0.03569 0.03576 0.42308 D106 0.97177 -0.00003 0.00115 0.00081 0.00202 0.97380 D107 -1.23111 -0.00011 0.00062 -0.00020 0.00048 -1.23064 D108 3.02376 -0.00007 0.00195 0.00109 0.00309 3.02685 D109 3.06402 -0.00014 -0.00356 -0.00692 -0.01048 3.05354 D110 0.98055 -0.00014 -0.00302 -0.00720 -0.01021 0.97034 D111 -1.13912 -0.00013 -0.00264 -0.00978 -0.01241 -1.15153 D112 -1.03556 0.00005 -0.00347 -0.00470 -0.00818 -1.04374 D113 -3.11903 0.00004 -0.00293 -0.00498 -0.00791 -3.12694 D114 1.04449 0.00006 -0.00255 -0.00756 -0.01011 1.03438 D115 1.03193 0.00003 -0.00451 -0.00530 -0.00981 1.02212 D116 -1.05154 0.00003 -0.00396 -0.00558 -0.00954 -1.06109 D117 3.11198 0.00004 -0.00358 -0.00816 -0.01175 3.10023 D118 -3.02253 0.00002 -0.00204 0.01939 0.01734 -3.00519 D119 1.17908 0.00008 -0.00241 0.02152 0.01911 1.19819 D120 -0.94004 0.00002 -0.00259 0.02049 0.01790 -0.92214 D121 1.05798 0.00004 -0.00246 0.01497 0.01252 1.07050 D122 -1.02359 0.00010 -0.00283 0.01710 0.01428 -1.00931 D123 3.14047 0.00004 -0.00300 0.01608 0.01307 -3.12964 D124 -1.01223 -0.00004 -0.00230 0.01578 0.01348 -0.99875 D125 -3.09380 0.00002 -0.00267 0.01791 0.01524 -3.07856 D126 1.07026 -0.00005 -0.00284 0.01688 0.01404 1.08430 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.542675 0.001800 NO RMS Displacement 0.103836 0.001200 NO Predicted change in Energy=-3.750306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.280984 0.635835 1.640253 2 6 0 -6.072678 1.844858 1.171921 3 8 0 -6.049542 -0.354618 2.206415 4 8 0 -1.646845 -1.297504 -2.033997 5 6 0 -2.483724 -0.903675 -1.283287 6 7 0 -2.244240 0.154606 -0.410044 7 6 0 -3.182247 0.697598 0.453509 8 8 0 -2.920105 1.660453 1.109871 9 7 0 -4.415456 0.075544 0.534859 10 6 0 -4.716265 -0.969868 -0.327414 11 6 0 -3.830664 -1.450136 -1.194074 12 1 0 -4.569536 0.939735 2.382577 13 1 0 -5.399517 2.610466 0.812195 14 1 0 -6.627328 2.246637 2.013349 15 6 0 -0.972157 0.799203 -0.475198 16 6 0 -6.094128 -1.623996 -0.343521 17 1 0 -4.068923 -2.239413 -1.872522 18 1 0 -6.769055 1.589520 0.382906 19 1 0 -6.938611 -0.328221 1.883250 20 9 0 -7.071427 -0.732489 -0.239235 21 9 0 -6.242271 -2.512192 0.609986 22 9 0 -6.286019 -2.249287 -1.486501 23 6 0 0.102470 0.341154 0.249381 24 6 0 1.355506 0.942954 0.159421 25 6 0 1.482437 2.059082 -0.658517 26 6 0 0.409411 2.545339 -1.384936 27 6 0 -0.799115 1.899053 -1.290415 28 1 0 -0.018933 -0.502046 0.900802 29 6 0 2.422629 0.304338 1.014124 30 17 0 2.973731 2.953428 -0.784519 31 1 0 0.504409 3.412805 -2.006951 32 9 0 -1.822644 2.346819 -1.990852 33 7 0 3.639829 0.079446 0.403536 34 8 0 2.175734 -0.069394 2.113958 35 1 0 3.873896 0.588361 -0.420176 36 16 0 4.981101 -0.490609 1.239374 37 7 0 5.999446 -0.608890 -0.031218 38 8 0 4.643417 -1.769420 1.757598 39 8 0 5.471612 0.528169 2.102739 40 6 0 7.300339 0.056728 0.096248 41 6 0 5.903461 -1.837345 -0.858354 42 1 0 7.960740 -0.448415 0.790557 43 1 0 7.160320 1.072107 0.427620 44 1 0 7.760602 0.072364 -0.879891 45 6 0 6.880930 -2.924074 -0.411479 46 6 0 6.057000 -1.493280 -2.339462 47 1 0 4.901241 -2.212324 -0.713046 48 1 0 6.709765 -3.827740 -0.987268 49 1 0 6.741506 -3.158962 0.636063 50 1 0 7.912336 -2.626116 -0.570367 51 1 0 5.848155 -2.373191 -2.938668 52 1 0 7.061570 -1.165905 -2.584515 53 1 0 5.363007 -0.712859 -2.631461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313543 0.0424760 0.0407364 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4205.5421941590 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999615 0.027689 0.001039 -0.001240 Ang= 3.18 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35115487 A.U. after 13 cycles NFock= 13 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 -0.000767610 0.000389414 0.000474453 2 6 0.000146988 -0.000167434 -0.000034487 3 8 0.000280352 0.000006687 -0.000291769 4 8 -0.000008140 -0.000202124 -0.000172740 5 6 -0.000034577 0.000271877 0.000070570 6 7 -0.000017333 0.000087041 0.000124305 7 6 -0.000087253 -0.000047947 -0.000099063 8 8 0.000010587 -0.000014830 0.000114124 9 7 0.000482598 -0.000083483 -0.000087747 10 6 0.000030774 -0.000130962 -0.000029821 11 6 0.000008346 -0.000235798 -0.000086454 12 1 0.000009272 -0.000147243 -0.000124875 13 1 -0.000047339 0.000026583 -0.000000549 14 1 -0.000108813 -0.000010894 0.000013111 15 6 0.000016670 -0.000068877 -0.000095201 16 6 -0.000297274 0.000019735 0.000268302 17 1 -0.000004331 0.000053304 0.000082074 18 1 0.000103630 0.000009363 -0.000007561 19 1 0.000172071 0.000142918 -0.000051436 20 9 -0.000071481 0.000035142 -0.000027324 21 9 0.000070782 0.000038924 -0.000018950 22 9 0.000057877 0.000122854 -0.000057621 23 6 0.000044152 -0.000058580 0.000157003 24 6 0.000038654 -0.000023041 0.000040961 25 6 -0.000096656 0.000121268 -0.000112251 26 6 -0.000013125 -0.000157771 -0.000035108 27 6 -0.000032182 0.000118605 0.000110952 28 1 -0.000026022 0.000038940 -0.000030235 29 6 -0.000382045 -0.000169496 -0.000096916 30 17 0.000039694 -0.000045966 0.000075573 31 1 0.000025521 0.000002915 -0.000008352 32 9 0.000091873 -0.000063856 -0.000121850 33 7 0.000188300 0.000300994 -0.000438882 34 8 0.000097929 0.000160282 0.000139411 35 1 -0.000033507 0.000002727 -0.000096407 36 16 0.000208849 -0.000623561 0.000291314 37 7 -0.000114405 0.000618876 0.000261792 38 8 0.000147022 0.000116469 0.000007094 39 8 -0.000431531 0.000077141 0.000241586 40 6 0.000358539 -0.000048942 -0.000185925 41 6 0.000166162 -0.000261787 -0.000305068 42 1 -0.000230218 -0.000096335 -0.000055570 43 1 -0.000139013 -0.000051850 0.000003852 44 1 -0.000056676 0.000085085 0.000059055 45 6 0.000066563 0.000030198 0.000054948 46 6 0.000123896 -0.000024458 -0.000074026 47 1 -0.000146119 -0.000144014 0.000107983 48 1 0.000009559 -0.000039914 -0.000008710 49 1 -0.000009227 0.000012963 0.000030878 50 1 0.000147775 0.000139403 -0.000025184 51 1 0.000034717 -0.000004315 -0.000031644 52 1 0.000001180 -0.000105430 0.000053493 53 1 -0.000025453 -0.000000799 0.000028894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767610 RMS 0.000171126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679677 RMS 0.000133924 Search for a local minimum. Step number 47 out of a maximum of 284 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 37 38 39 40 41 42 43 44 45 46 47 DE= -1.26D-04 DEPred=-3.75D-05 R= 3.37D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.3152D-01 7.2636D-01 Trust test= 3.37D+00 RLast= 2.42D-01 DXMaxT set to 7.26D-01 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 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 0 ITU= 1 0 -1 0 0 1 0 Eigenvalues --- 0.00076 0.00183 0.00230 0.00243 0.00258 Eigenvalues --- 0.00326 0.00391 0.00463 0.00614 0.00716 Eigenvalues --- 0.00867 0.01019 0.01119 0.01162 0.01228 Eigenvalues --- 0.01319 0.01375 0.01449 0.01575 0.01604 Eigenvalues --- 0.01705 0.01793 0.01912 0.02034 0.02104 Eigenvalues --- 0.02270 0.02317 0.02473 0.02587 0.02882 Eigenvalues --- 0.03916 0.04284 0.04955 0.05214 0.05323 Eigenvalues --- 0.05349 0.05426 0.05567 0.05596 0.05603 Eigenvalues --- 0.05671 0.05945 0.06177 0.06280 0.06714 Eigenvalues --- 0.07210 0.07793 0.08593 0.11279 0.12078 Eigenvalues --- 0.12417 0.12941 0.15026 0.15443 0.15720 Eigenvalues --- 0.15849 0.15913 0.15983 0.15998 0.16004 Eigenvalues --- 0.16010 0.16027 0.16036 0.16050 0.16142 Eigenvalues --- 0.16208 0.16243 0.16625 0.17631 0.17739 Eigenvalues --- 0.18095 0.18552 0.20405 0.20563 0.21597 Eigenvalues --- 0.22547 0.22929 0.23210 0.23500 0.23712 Eigenvalues --- 0.24121 0.24359 0.24534 0.24825 0.24859 Eigenvalues --- 0.25009 0.25065 0.25120 0.25174 0.25731 Eigenvalues --- 0.25992 0.26660 0.27069 0.27958 0.27984 Eigenvalues --- 0.28173 0.28639 0.28878 0.29667 0.30509 Eigenvalues --- 0.31958 0.32246 0.32910 0.33170 0.33365 Eigenvalues --- 0.33635 0.33682 0.33739 0.33766 0.33783 Eigenvalues --- 0.33839 0.33892 0.33937 0.33949 0.34008 Eigenvalues --- 0.34140 0.34260 0.34457 0.34625 0.34879 Eigenvalues --- 0.35268 0.36074 0.36428 0.36973 0.37354 Eigenvalues --- 0.37544 0.38584 0.39233 0.39514 0.40154 Eigenvalues --- 0.41017 0.41926 0.42853 0.43502 0.44504 Eigenvalues --- 0.45761 0.48769 0.49815 0.50229 0.51071 Eigenvalues --- 0.53663 0.54770 0.55117 0.57233 0.57536 Eigenvalues --- 0.59092 0.62596 0.71621 0.72748 0.88762 Eigenvalues --- 0.89430 0.92697 1.14462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.95105425D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06449 0.78651 -2.00000 2.21196 -1.06296 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04989942 RMS(Int)= 0.00037867 Iteration 2 RMS(Cart)= 0.00087610 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87080 0.00007 -0.00003 0.00008 0.00005 2.87085 R2 2.59947 -0.00019 0.00007 -0.00006 0.00000 2.59947 R3 2.85653 -0.00030 0.00027 -0.00051 -0.00024 2.85629 R4 2.02612 0.00003 -0.00005 -0.00001 -0.00006 2.02605 R5 2.04292 0.00000 0.00003 -0.00001 0.00002 2.04294 R6 2.05021 -0.00008 0.00011 -0.00010 0.00001 2.05022 R7 2.04639 -0.00005 -0.00004 -0.00002 -0.00006 2.04633 R8 1.78834 -0.00013 -0.00012 -0.00006 -0.00018 1.78816 R9 2.25110 -0.00018 0.00004 -0.00009 -0.00005 2.25105 R10 2.63199 -0.00008 -0.00004 0.00018 0.00014 2.63213 R11 2.75202 0.00004 0.00003 0.00006 0.00009 2.75210 R12 2.61877 -0.00011 -0.00010 0.00015 0.00005 2.61882 R13 2.69771 -0.00013 -0.00012 0.00001 -0.00011 2.69760 R14 2.25711 -0.00004 0.00011 -0.00004 0.00007 2.25718 R15 2.61464 -0.00011 -0.00015 -0.00009 -0.00023 2.61441 R16 2.62317 0.00032 0.00008 -0.00014 -0.00006 2.62312 R17 2.51131 -0.00004 0.00013 -0.00009 0.00004 2.51135 R18 2.88247 -0.00011 0.00021 -0.00020 0.00000 2.88247 R19 2.01769 0.00003 -0.00005 0.00003 -0.00002 2.01767 R20 2.59770 -0.00011 -0.00021 -0.00004 -0.00025 2.59745 R21 2.60768 -0.00006 -0.00015 0.00026 0.00012 2.60780 R22 2.50756 -0.00008 -0.00000 -0.00016 -0.00016 2.50740 R23 2.47836 -0.00003 -0.00018 -0.00003 -0.00021 2.47815 R24 2.48857 -0.00008 0.00056 -0.00038 0.00019 2.48876 R25 2.63232 -0.00001 0.00021 -0.00002 0.00019 2.63251 R26 2.02657 0.00001 -0.00003 -0.00004 -0.00007 2.02650 R27 2.62589 -0.00001 -0.00023 -0.00012 -0.00035 2.62553 R28 2.85161 0.00003 -0.00004 0.00015 0.00010 2.85171 R29 2.61542 0.00004 0.00024 0.00006 0.00030 2.61572 R30 3.29468 -0.00004 -0.00002 -0.00018 -0.00020 3.29448 R31 2.59599 -0.00011 -0.00018 -0.00014 -0.00032 2.59567 R32 2.02512 0.00001 -0.00001 0.00000 -0.00000 2.02511 R33 2.49180 -0.00005 0.00015 -0.00005 0.00009 2.49189 R34 2.60821 -0.00014 0.00047 -0.00029 0.00018 2.60839 R35 2.24414 -0.00020 -0.00005 -0.00011 -0.00016 2.24398 R36 1.88242 -0.00008 0.00009 -0.00007 0.00003 1.88245 R37 3.17485 -0.00056 -0.00006 -0.00112 -0.00118 3.17367 R38 3.08519 -0.00004 0.00087 0.00147 0.00235 3.08754 R39 2.68444 -0.00017 0.00003 -0.00012 -0.00008 2.68435 R40 2.68840 -0.00044 -0.00004 -0.00012 -0.00016 2.68824 R41 2.77192 -0.00007 0.00033 -0.00000 0.00032 2.77225 R42 2.80449 -0.00034 0.00008 0.00004 0.00012 2.80461 R43 2.04699 0.00010 0.00009 0.00026 0.00035 2.04734 R44 2.03566 -0.00014 0.00007 -0.00024 -0.00017 2.03549 R45 2.03962 0.00012 -0.00023 -0.00004 -0.00027 2.03935 R46 2.88833 -0.00014 -0.00025 0.00016 -0.00009 2.88824 R47 2.88803 -0.00010 0.00020 -0.00000 0.00020 2.88823 R48 2.04070 0.00017 0.00002 0.00006 0.00008 2.04079 R49 2.05054 -0.00000 0.00000 -0.00004 -0.00004 2.05051 R50 2.04576 -0.00003 -0.00005 -0.00000 -0.00005 2.04570 R51 2.05087 0.00014 0.00004 0.00001 0.00005 2.05092 R52 2.05007 -0.00004 -0.00003 0.00004 0.00001 2.05009 R53 2.04962 -0.00011 -0.00002 -0.00003 -0.00005 2.04958 R54 2.04924 0.00000 -0.00002 -0.00007 -0.00009 2.04915 A1 1.99188 -0.00024 0.00061 -0.00039 0.00022 1.99209 A2 1.94760 0.00006 -0.00040 0.00062 0.00022 1.94782 A3 1.91099 0.00006 -0.00004 -0.00032 -0.00037 1.91062 A4 1.93265 0.00039 -0.00070 0.00075 0.00005 1.93270 A5 1.86488 -0.00016 0.00067 -0.00090 -0.00023 1.86465 A6 1.80433 -0.00011 -0.00014 0.00021 0.00007 1.80440 A7 1.91952 -0.00007 -0.00041 -0.00002 -0.00043 1.91909 A8 1.89870 -0.00008 0.00041 -0.00025 0.00016 1.89886 A9 1.95206 0.00015 0.00015 0.00023 0.00038 1.95243 A10 1.89035 0.00007 -0.00049 0.00030 -0.00019 1.89016 A11 1.90177 -0.00003 0.00006 -0.00010 -0.00004 1.90173 A12 1.90038 -0.00004 0.00026 -0.00016 0.00010 1.90048 A13 1.94364 -0.00025 0.00061 -0.00055 0.00006 1.94370 A14 2.12413 0.00012 0.00007 0.00043 0.00050 2.12463 A15 2.17041 -0.00006 0.00000 -0.00039 -0.00038 2.17003 A16 1.98859 -0.00006 -0.00008 -0.00004 -0.00013 1.98846 A17 2.17978 0.00001 0.00005 -0.00021 -0.00017 2.17961 A18 2.05747 0.00017 0.00047 0.00084 0.00131 2.05878 A19 2.04280 -0.00018 -0.00074 -0.00046 -0.00120 2.04160 A20 2.10569 -0.00007 -0.00033 -0.00009 -0.00042 2.10526 A21 2.05305 0.00017 -0.00009 0.00028 0.00019 2.05324 A22 2.12437 -0.00010 0.00042 -0.00019 0.00023 2.12461 A23 1.96785 -0.00055 0.00040 -0.00002 0.00035 1.96819 A24 2.22599 0.00068 -0.00042 0.00007 -0.00038 2.22562 A25 2.08888 -0.00013 0.00019 -0.00010 0.00008 2.08896 A26 2.13278 -0.00009 -0.00023 0.00002 -0.00020 2.13257 A27 2.12384 0.00064 0.00029 0.00005 0.00033 2.12417 A28 2.02651 -0.00055 -0.00002 -0.00008 -0.00011 2.02640 A29 2.11847 0.00011 0.00012 0.00011 0.00023 2.11870 A30 2.03180 -0.00011 -0.00005 -0.00022 -0.00027 2.03153 A31 2.13274 -0.00000 -0.00005 0.00010 0.00005 2.13279 A32 2.12010 0.00004 -0.00004 -0.00035 -0.00039 2.11970 A33 2.09277 -0.00005 -0.00010 0.00046 0.00037 2.09314 A34 2.07025 0.00001 0.00014 -0.00011 0.00003 2.07028 A35 1.95665 0.00006 -0.00020 0.00019 -0.00001 1.95664 A36 1.96578 -0.00005 -0.00008 0.00005 -0.00003 1.96574 A37 1.92241 -0.00020 -0.00019 0.00004 -0.00015 1.92226 A38 1.89091 0.00001 0.00005 -0.00007 -0.00002 1.89089 A39 1.85449 0.00007 0.00022 -0.00036 -0.00014 1.85434 A40 1.86815 0.00013 0.00024 0.00013 0.00037 1.86852 A41 2.12377 0.00004 -0.00029 0.00007 -0.00022 2.12355 A42 2.08711 0.00003 0.00011 0.00007 0.00018 2.08729 A43 2.07231 -0.00007 0.00017 -0.00013 0.00004 2.07235 A44 2.05692 -0.00002 0.00017 0.00010 0.00027 2.05718 A45 2.00063 -0.00007 -0.00015 0.00032 0.00016 2.00079 A46 2.22526 0.00010 -0.00002 -0.00044 -0.00045 2.22480 A47 2.11803 -0.00006 -0.00002 -0.00014 -0.00017 2.11787 A48 2.13259 0.00017 -0.00017 0.00001 -0.00016 2.13243 A49 2.03197 -0.00011 0.00025 0.00005 0.00030 2.03227 A50 2.07220 0.00005 -0.00022 0.00017 -0.00005 2.07215 A51 2.11801 -0.00003 0.00003 -0.00010 -0.00007 2.11794 A52 2.09295 -0.00002 0.00019 -0.00007 0.00012 2.09306 A53 2.12461 -0.00002 0.00017 -0.00007 0.00011 2.12472 A54 2.07960 -0.00006 -0.00042 0.00011 -0.00031 2.07929 A55 2.07895 0.00008 0.00025 -0.00004 0.00020 2.07915 A56 2.02867 0.00000 -0.00019 -0.00051 -0.00070 2.02797 A57 2.10683 -0.00001 -0.00011 0.00043 0.00032 2.10715 A58 2.14335 0.00001 0.00030 0.00014 0.00044 2.14379 A59 2.08265 -0.00001 -0.00058 0.00044 -0.00020 2.08245 A60 2.14035 0.00017 -0.00027 0.00108 0.00075 2.14110 A61 1.97920 -0.00011 -0.00085 -0.00008 -0.00100 1.97821 A62 1.70658 -0.00017 -0.00187 -0.00043 -0.00230 1.70428 A63 1.87252 0.00004 0.00042 0.00036 0.00078 1.87330 A64 1.91155 0.00020 0.00005 0.00117 0.00121 1.91277 A65 1.94654 0.00011 0.00128 0.00078 0.00207 1.94861 A66 1.88507 -0.00021 -0.00038 -0.00059 -0.00097 1.88410 A67 2.10045 -0.00000 0.00009 -0.00110 -0.00101 2.09944 A68 2.04057 0.00004 -0.00247 -0.00179 -0.00455 2.03601 A69 2.04135 -0.00017 -0.00228 -0.00173 -0.00429 2.03707 A70 2.07306 0.00009 -0.00176 -0.00212 -0.00418 2.06888 A71 1.96577 -0.00029 0.00115 0.00116 0.00230 1.96807 A72 1.91684 0.00002 -0.00025 -0.00026 -0.00051 1.91633 A73 1.88197 0.00005 -0.00087 -0.00180 -0.00267 1.87930 A74 1.89825 0.00016 -0.00013 0.00075 0.00062 1.89887 A75 1.90336 0.00003 0.00029 -0.00006 0.00023 1.90359 A76 1.89651 0.00003 -0.00022 0.00016 -0.00005 1.89645 A77 1.96517 -0.00026 0.00084 0.00057 0.00141 1.96657 A78 1.92547 -0.00000 -0.00044 -0.00036 -0.00080 1.92467 A79 1.84674 0.00017 0.00005 0.00030 0.00035 1.84709 A80 1.95970 0.00017 -0.00054 -0.00032 -0.00086 1.95884 A81 1.88314 0.00008 0.00009 -0.00004 0.00005 1.88319 A82 1.87740 -0.00016 0.00001 -0.00013 -0.00011 1.87728 A83 1.91357 0.00002 -0.00072 -0.00009 -0.00082 1.91275 A84 1.93352 0.00001 0.00057 0.00030 0.00087 1.93439 A85 1.94956 -0.00015 -0.00003 0.00002 -0.00001 1.94954 A86 1.88857 -0.00001 0.00004 -0.00027 -0.00023 1.88834 A87 1.87640 0.00010 -0.00015 0.00002 -0.00013 1.87626 A88 1.90036 0.00003 0.00028 0.00001 0.00029 1.90065 A89 1.91065 -0.00005 -0.00014 0.00032 0.00019 1.91084 A90 1.96056 0.00007 -0.00004 -0.00013 -0.00017 1.96038 A91 1.93766 0.00004 -0.00012 -0.00006 -0.00018 1.93747 A92 1.87373 -0.00001 -0.00034 0.00008 -0.00025 1.87348 A93 1.88787 -0.00001 0.00036 -0.00009 0.00027 1.88814 A94 1.89092 -0.00004 0.00030 -0.00013 0.00017 1.89108 D1 3.06362 -0.00024 0.00026 -0.00114 -0.00088 3.06274 D2 0.99587 -0.00024 0.00084 -0.00135 -0.00051 0.99536 D3 -1.10394 -0.00023 0.00016 -0.00114 -0.00098 -1.10491 D4 -1.01227 0.00014 -0.00054 0.00009 -0.00045 -1.01273 D5 -3.08003 0.00014 0.00004 -0.00012 -0.00008 -3.08010 D6 1.10335 0.00016 -0.00064 0.00010 -0.00055 1.10281 D7 0.97448 0.00008 -0.00096 0.00050 -0.00046 0.97402 D8 -1.09327 0.00008 -0.00038 0.00029 -0.00008 -1.09336 D9 3.09011 0.00009 -0.00106 0.00051 -0.00056 3.08955 D10 0.44829 0.00006 -0.00010 0.00243 0.00233 0.45062 D11 -1.76677 -0.00016 0.00055 0.00127 0.00182 -1.76495 D12 2.56319 -0.00013 0.00068 0.00115 0.00183 2.56502 D13 1.50810 0.00006 0.00029 -0.00003 0.00027 1.50838 D14 -1.66688 0.00001 0.00394 -0.00180 0.00213 -1.66476 D15 -2.53579 0.00010 0.00022 0.00055 0.00077 -2.53502 D16 0.57241 0.00005 0.00386 -0.00123 0.00263 0.57504 D17 -0.54405 0.00003 0.00062 -0.00006 0.00056 -0.54349 D18 2.56415 -0.00003 0.00426 -0.00184 0.00242 2.56656 D19 3.09745 0.00009 -0.00427 0.00286 -0.00141 3.09604 D20 0.04362 0.00008 -0.00097 0.00047 -0.00050 0.04312 D21 -0.03252 0.00003 -0.00417 0.00285 -0.00133 -0.03384 D22 -3.08635 0.00002 -0.00088 0.00046 -0.00041 -3.08676 D23 3.13428 -0.00008 0.00304 -0.00175 0.00129 3.13556 D24 -0.02711 -0.00010 0.00392 -0.00194 0.00197 -0.02513 D25 -0.01930 -0.00001 0.00294 -0.00173 0.00120 -0.01809 D26 3.10250 -0.00003 0.00381 -0.00192 0.00189 3.10440 D27 -3.05812 0.00003 0.00336 -0.00252 0.00084 -3.05728 D28 0.09663 -0.00001 0.00290 -0.00225 0.00066 0.09729 D29 -0.00362 0.00006 0.00013 -0.00009 0.00005 -0.00357 D30 -3.13205 0.00002 -0.00032 0.00018 -0.00013 -3.13219 D31 -1.52772 0.00016 0.02236 0.02691 0.04927 -1.47845 D32 1.60159 0.00019 0.02248 0.02701 0.04948 1.65107 D33 1.69468 0.00014 0.02537 0.02470 0.05007 1.74475 D34 -1.45920 0.00017 0.02548 0.02480 0.05028 -1.40891 D35 3.00260 -0.00005 0.00312 -0.00123 0.00191 3.00451 D36 -0.10852 -0.00002 -0.00016 0.00039 0.00023 -0.10829 D37 -0.12568 -0.00008 0.00267 -0.00096 0.00173 -0.12395 D38 3.04639 -0.00005 -0.00061 0.00066 0.00005 3.04644 D39 -3.04340 0.00009 -0.00478 0.00246 -0.00231 -3.04571 D40 0.11051 0.00010 -0.00702 0.00287 -0.00415 0.10636 D41 0.06274 0.00003 -0.00091 0.00058 -0.00033 0.06241 D42 -3.06653 0.00004 -0.00315 0.00098 -0.00217 -3.06871 D43 0.00377 -0.00002 -0.00058 0.00014 -0.00043 0.00333 D44 -3.11688 0.00001 -0.00150 0.00035 -0.00116 -3.11804 D45 3.13369 -0.00002 0.00156 -0.00024 0.00131 3.13500 D46 0.01304 0.00000 0.00063 -0.00004 0.00059 0.01363 D47 0.71965 0.00003 0.00282 -0.00107 0.00176 0.72141 D48 -1.41841 0.00001 0.00296 -0.00115 0.00182 -1.41659 D49 2.78067 0.00002 0.00284 -0.00137 0.00147 2.78215 D50 -2.41033 0.00004 0.00071 -0.00068 0.00002 -2.41031 D51 1.73480 0.00002 0.00085 -0.00077 0.00008 1.73488 D52 -0.34931 0.00003 0.00073 -0.00099 -0.00026 -0.34957 D53 3.10844 0.00000 0.00036 -0.00083 -0.00046 3.10798 D54 -0.03053 0.00003 0.00010 0.00050 0.00060 -0.02993 D55 -0.02102 -0.00003 0.00025 -0.00093 -0.00068 -0.02170 D56 3.12319 -0.00000 -0.00001 0.00039 0.00038 3.12358 D57 -3.13797 -0.00002 -0.00167 0.00118 -0.00050 -3.13846 D58 0.01116 0.00008 -0.00132 0.00099 -0.00033 0.01083 D59 -0.00831 0.00000 -0.00156 0.00128 -0.00029 -0.00860 D60 3.14082 0.00011 -0.00121 0.00108 -0.00012 3.14069 D61 0.03633 0.00001 0.00132 -0.00046 0.00086 0.03719 D62 -3.13282 0.00002 0.00102 -0.00106 -0.00004 -3.13287 D63 -3.10786 -0.00001 0.00158 -0.00177 -0.00020 -3.10806 D64 0.00617 -0.00001 0.00128 -0.00238 -0.00110 0.00508 D65 -0.02333 0.00002 -0.00166 0.00158 -0.00008 -0.02341 D66 3.07998 -0.00003 0.00029 -0.00113 -0.00085 3.07913 D67 -3.13334 0.00002 -0.00132 0.00226 0.00094 -3.13240 D68 -0.03003 -0.00003 0.00063 -0.00046 0.00017 -0.02986 D69 2.34019 0.00001 -0.00167 -0.00018 -0.00185 2.33835 D70 -0.70422 -0.00003 -0.00169 -0.00090 -0.00259 -0.70681 D71 -0.83212 0.00001 -0.00199 -0.00084 -0.00283 -0.83495 D72 2.40665 -0.00003 -0.00201 -0.00156 -0.00357 2.40308 D73 -0.00435 -0.00004 0.00043 -0.00127 -0.00085 -0.00519 D74 3.12911 -0.00005 0.00092 -0.00190 -0.00098 3.12813 D75 -3.10976 0.00000 -0.00140 0.00129 -0.00011 -3.10987 D76 0.02370 -0.00001 -0.00091 0.00067 -0.00024 0.02345 D77 0.02074 0.00003 0.00123 -0.00019 0.00104 0.02178 D78 -3.12838 -0.00008 0.00087 0.00000 0.00087 -3.12751 D79 -3.11284 0.00004 0.00075 0.00042 0.00117 -3.11167 D80 0.02122 -0.00006 0.00039 0.00061 0.00100 0.02223 D81 0.34892 -0.00000 0.00203 0.00003 0.00205 0.35097 D82 3.04099 0.00010 -0.00321 0.00381 0.00061 3.04160 D83 -2.89209 0.00004 0.00202 0.00079 0.00280 -2.88929 D84 -0.20001 0.00014 -0.00321 0.00456 0.00135 -0.19865 D85 3.08785 -0.00000 0.00150 -0.00706 -0.00556 3.08229 D86 1.07209 -0.00006 0.00075 -0.00784 -0.00710 1.06499 D87 -1.23532 -0.00025 0.00027 -0.00755 -0.00728 -1.24260 D88 -0.47926 0.00012 -0.00339 -0.00338 -0.00677 -0.48603 D89 -2.49502 0.00006 -0.00415 -0.00417 -0.00831 -2.50333 D90 1.48076 -0.00013 -0.00462 -0.00388 -0.00850 1.47227 D91 2.22272 0.00009 0.01387 0.01711 0.03096 2.25368 D92 -1.44657 0.00005 0.00001 0.00583 0.00587 -1.44070 D93 -2.10385 0.00009 0.01384 0.01754 0.03136 -2.07249 D94 0.51005 0.00005 -0.00001 0.00626 0.00627 0.51631 D95 0.24141 0.00000 0.01471 0.01619 0.03087 0.27227 D96 2.85530 -0.00004 0.00085 0.00490 0.00578 2.86108 D97 1.25072 0.00002 -0.02679 -0.00985 -0.03663 1.21409 D98 -0.86778 -0.00001 -0.02721 -0.01140 -0.03861 -0.90639 D99 -2.93158 -0.00008 -0.02631 -0.01041 -0.03671 -2.96829 D100 -1.35329 0.00014 -0.01255 0.00153 -0.01103 -1.36432 D101 2.81139 0.00012 -0.01298 -0.00003 -0.01301 2.79838 D102 0.74760 0.00004 -0.01207 0.00096 -0.01111 0.73649 D103 -1.62998 -0.00012 0.01131 -0.00600 0.00529 -1.62469 D104 2.44878 -0.00015 0.01172 -0.00572 0.00598 2.45476 D105 0.42308 -0.00006 0.01189 -0.00556 0.00632 0.42940 D106 0.97380 -0.00018 -0.00303 -0.01739 -0.02041 0.95339 D107 -1.23064 -0.00021 -0.00262 -0.01712 -0.01972 -1.25035 D108 3.02685 -0.00012 -0.00245 -0.01695 -0.01938 3.00747 D109 3.05354 0.00007 -0.00072 -0.00149 -0.00221 3.05132 D110 0.97034 0.00006 -0.00067 -0.00128 -0.00195 0.96839 D111 -1.15153 0.00011 -0.00140 -0.00152 -0.00292 -1.15445 D112 -1.04374 -0.00001 -0.00107 -0.00179 -0.00285 -1.04659 D113 -3.12694 -0.00002 -0.00102 -0.00158 -0.00259 -3.12953 D114 1.03438 0.00004 -0.00175 -0.00181 -0.00356 1.03082 D115 1.02212 -0.00005 -0.00131 -0.00216 -0.00347 1.01865 D116 -1.06109 -0.00006 -0.00126 -0.00195 -0.00320 -1.06429 D117 3.10023 -0.00001 -0.00199 -0.00218 -0.00417 3.09606 D118 -3.00519 -0.00011 0.00289 -0.00222 0.00066 -3.00453 D119 1.19819 -0.00011 0.00343 -0.00246 0.00096 1.19915 D120 -0.92214 -0.00013 0.00317 -0.00217 0.00100 -0.92114 D121 1.07050 0.00010 0.00253 -0.00245 0.00008 1.07058 D122 -1.00931 0.00011 0.00307 -0.00269 0.00038 -1.00893 D123 -3.12964 0.00008 0.00281 -0.00239 0.00042 -3.12922 D124 -0.99875 0.00001 0.00273 -0.00213 0.00060 -0.99815 D125 -3.07856 0.00001 0.00327 -0.00237 0.00090 -3.07766 D126 1.08430 -0.00002 0.00301 -0.00207 0.00094 1.08523 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.250809 0.001800 NO RMS Displacement 0.049946 0.001200 NO Predicted change in Energy=-2.772769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.318938 0.707040 1.570219 2 6 0 -6.107525 1.885273 1.024485 3 8 0 -6.093152 -0.257875 2.171682 4 8 0 -1.604264 -1.386010 -1.932281 5 6 0 -2.456696 -0.960635 -1.217171 6 7 0 -2.239211 0.140810 -0.392800 7 6 0 -3.196658 0.720488 0.424367 8 8 0 -2.951822 1.716501 1.036513 9 7 0 -4.428064 0.096132 0.512998 10 6 0 -4.706946 -0.992839 -0.301357 11 6 0 -3.802224 -1.510337 -1.125843 12 1 0 -4.624524 1.053639 2.309911 13 1 0 -5.430985 2.635669 0.639875 14 1 0 -6.681459 2.326233 1.832712 15 6 0 -0.970005 0.790234 -0.464509 16 6 0 -6.080067 -1.657012 -0.309426 17 1 0 -4.022846 -2.334605 -1.767642 18 1 0 -6.786043 1.585716 0.235503 19 1 0 -6.975120 -0.255361 1.828864 20 9 0 -7.064749 -0.768574 -0.269021 21 9 0 -6.240461 -2.496276 0.685376 22 9 0 -6.246369 -2.340970 -1.422541 23 6 0 0.107975 0.339830 0.259630 24 6 0 1.358610 0.945825 0.163109 25 6 0 1.479304 2.058579 -0.660037 26 6 0 0.402274 2.537734 -1.385554 27 6 0 -0.803184 1.886954 -1.285325 28 1 0 -0.008346 -0.500945 0.915039 29 6 0 2.430570 0.315868 1.018278 30 17 0 2.966799 2.957990 -0.793218 31 1 0 0.492145 3.403257 -2.011025 32 9 0 -1.830334 2.327036 -1.985422 33 7 0 3.645968 0.090646 0.404019 34 8 0 2.189180 -0.050612 2.121680 35 1 0 3.875634 0.596315 -0.422941 36 16 0 4.992351 -0.470586 1.236350 37 7 0 6.000277 -0.600559 -0.042975 38 8 0 4.658630 -1.743216 1.771944 39 8 0 5.491045 0.556576 2.084824 40 6 0 7.315954 0.034907 0.088527 41 6 0 5.887673 -1.835545 -0.858327 42 1 0 7.955946 -0.470105 0.802070 43 1 0 7.196678 1.060737 0.394567 44 1 0 7.787112 0.016760 -0.882197 45 6 0 6.856606 -2.928755 -0.408841 46 6 0 6.036810 -1.505344 -2.343144 47 1 0 4.882497 -2.199294 -0.704794 48 1 0 6.670200 -3.835461 -0.975004 49 1 0 6.723525 -3.152954 0.641833 50 1 0 7.889924 -2.644081 -0.579409 51 1 0 5.815535 -2.387824 -2.934065 52 1 0 7.043527 -1.190931 -2.596127 53 1 0 5.349680 -0.719875 -2.637654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2320039 0.0425429 0.0406468 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4206.2116028608 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999959 0.009014 0.000274 -0.000452 Ang= 1.03 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35117881 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000727566 0.000357569 0.000370126 2 6 0.000154459 -0.000099774 -0.000033193 3 8 0.000294774 0.000064187 -0.000346103 4 8 -0.000048117 -0.000165677 -0.000227486 5 6 0.000032561 0.000214051 0.000137566 6 7 0.000020801 0.000126698 0.000178491 7 6 -0.000071444 -0.000060616 -0.000218079 8 8 -0.000015296 -0.000136134 0.000062250 9 7 0.000535718 -0.000184629 0.000022379 10 6 -0.000113386 -0.000035770 -0.000145177 11 6 0.000025082 -0.000239089 -0.000087335 12 1 -0.000002442 -0.000121311 -0.000138785 13 1 -0.000043225 0.000033462 0.000028596 14 1 -0.000139292 -0.000024838 0.000001760 15 6 -0.000039249 -0.000105181 -0.000032486 16 6 -0.000328625 0.000149315 0.000398200 17 1 -0.000000012 0.000050801 0.000106210 18 1 0.000082760 -0.000011958 0.000006550 19 1 0.000210754 0.000066845 -0.000001413 20 9 0.000015067 -0.000038912 0.000050003 21 9 0.000004545 0.000016373 -0.000039030 22 9 0.000098619 0.000088711 -0.000170209 23 6 0.000038652 0.000043461 0.000086622 24 6 -0.000031524 -0.000082888 -0.000055841 25 6 0.000005269 0.000079125 -0.000048984 26 6 -0.000005213 -0.000054161 -0.000105117 27 6 -0.000015769 0.000037170 0.000238926 28 1 -0.000022018 0.000027063 -0.000033514 29 6 -0.000279643 -0.000139499 0.000005175 30 17 0.000038258 -0.000029817 0.000096093 31 1 0.000015437 -0.000000442 0.000004096 32 9 0.000048566 0.000054214 -0.000118789 33 7 0.000083154 0.000310855 -0.000429023 34 8 0.000086156 0.000095915 0.000118525 35 1 -0.000008111 0.000012532 -0.000053246 36 16 0.000489384 -0.000555315 0.000451836 37 7 -0.000532702 0.000411971 -0.000334713 38 8 0.000004321 -0.000005707 -0.000073507 39 8 -0.000269689 0.000211675 0.000175891 40 6 0.000571800 0.000044088 0.000043958 41 6 -0.000050072 -0.000214864 -0.000000446 42 1 -0.000272010 -0.000194415 0.000131960 43 1 0.000019513 -0.000040220 -0.000079498 44 1 -0.000028377 0.000262063 0.000016077 45 6 -0.000032352 0.000001152 0.000016246 46 6 0.000150791 -0.000102334 -0.000116770 47 1 -0.000156290 -0.000131619 0.000126773 48 1 -0.000004188 -0.000028723 -0.000029602 49 1 -0.000009683 0.000012005 0.000036074 50 1 0.000119886 0.000083757 -0.000050861 51 1 0.000028825 -0.000020393 -0.000027799 52 1 0.000103580 -0.000045063 0.000045318 53 1 -0.000032438 0.000014293 0.000041308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727566 RMS 0.000177095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877172 RMS 0.000143956 Search for a local minimum. Step number 48 out of a maximum of 284 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 38 40 43 44 45 46 47 48 DE= -2.39D-05 DEPred=-2.77D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.2216D+00 4.1850D-01 Trust test= 8.63D-01 RLast= 1.39D-01 DXMaxT set to 7.26D-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 0 1 1 0 1 1 1 0 0 1 1 -1 0 -1 ITU= 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00087 0.00199 0.00231 0.00243 0.00274 Eigenvalues --- 0.00323 0.00361 0.00454 0.00617 0.00707 Eigenvalues --- 0.00863 0.00989 0.01119 0.01182 0.01260 Eigenvalues --- 0.01318 0.01360 0.01448 0.01569 0.01607 Eigenvalues --- 0.01708 0.01788 0.01893 0.02017 0.02104 Eigenvalues --- 0.02268 0.02307 0.02465 0.02559 0.02881 Eigenvalues --- 0.03932 0.04284 0.04980 0.05210 0.05312 Eigenvalues --- 0.05349 0.05426 0.05568 0.05595 0.05610 Eigenvalues --- 0.05663 0.05913 0.06163 0.06253 0.06536 Eigenvalues --- 0.07168 0.07853 0.08554 0.11293 0.12085 Eigenvalues --- 0.12364 0.12959 0.15007 0.15353 0.15750 Eigenvalues --- 0.15848 0.15913 0.15982 0.15997 0.16003 Eigenvalues --- 0.16009 0.16030 0.16037 0.16046 0.16134 Eigenvalues --- 0.16203 0.16212 0.16580 0.17614 0.17696 Eigenvalues --- 0.18109 0.18633 0.20063 0.20450 0.21480 Eigenvalues --- 0.22553 0.22900 0.23101 0.23516 0.23708 Eigenvalues --- 0.24093 0.24210 0.24533 0.24832 0.24859 Eigenvalues --- 0.25009 0.25060 0.25089 0.25178 0.25561 Eigenvalues --- 0.25950 0.26538 0.27075 0.27954 0.27992 Eigenvalues --- 0.28234 0.28576 0.28868 0.29685 0.30391 Eigenvalues --- 0.31968 0.32330 0.32925 0.33247 0.33363 Eigenvalues --- 0.33636 0.33682 0.33736 0.33765 0.33783 Eigenvalues --- 0.33844 0.33890 0.33934 0.33955 0.34004 Eigenvalues --- 0.34145 0.34285 0.34388 0.34558 0.34848 Eigenvalues --- 0.35337 0.35709 0.36261 0.36978 0.37400 Eigenvalues --- 0.38108 0.38610 0.39278 0.39567 0.40591 Eigenvalues --- 0.41066 0.41928 0.42793 0.43325 0.44443 Eigenvalues --- 0.45596 0.48728 0.49747 0.50282 0.51198 Eigenvalues --- 0.53707 0.54779 0.55121 0.57225 0.57537 Eigenvalues --- 0.59093 0.62587 0.71538 0.72653 0.88760 Eigenvalues --- 0.89453 0.92727 1.03459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.50793815D-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=F Rises=F RFO-DIIS coefs: 1.19721 0.38477 -1.75983 0.33979 1.97336 RFO-DIIS coefs: -1.13530 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02405660 RMS(Int)= 0.00021790 Iteration 2 RMS(Cart)= 0.00029861 RMS(Int)= 0.00004140 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 0.00005 0.00020 -0.00002 0.00019 2.87103 R2 2.59947 -0.00019 0.00005 0.00032 0.00037 2.59984 R3 2.85629 -0.00025 -0.00179 -0.00025 -0.00204 2.85425 R4 2.02605 0.00005 0.00013 0.00005 0.00018 2.02623 R5 2.04294 0.00002 0.00005 -0.00005 -0.00000 2.04294 R6 2.05022 -0.00009 -0.00022 0.00004 -0.00018 2.05004 R7 2.04633 -0.00002 -0.00005 0.00002 -0.00003 2.04631 R8 1.78816 -0.00004 -0.00000 0.00010 0.00009 1.78826 R9 2.25105 -0.00013 -0.00010 -0.00004 -0.00015 2.25090 R10 2.63213 -0.00009 -0.00018 0.00040 0.00022 2.63235 R11 2.75210 0.00002 0.00020 -0.00000 0.00020 2.75230 R12 2.61882 0.00002 -0.00005 0.00029 0.00023 2.61905 R13 2.69760 -0.00005 -0.00002 -0.00001 -0.00003 2.69757 R14 2.25718 -0.00007 -0.00006 -0.00002 -0.00008 2.25710 R15 2.61441 -0.00010 -0.00031 0.00035 0.00003 2.61444 R16 2.62312 0.00037 0.00004 0.00021 0.00025 2.62337 R17 2.51135 -0.00007 -0.00014 -0.00012 -0.00026 2.51109 R18 2.88247 -0.00010 -0.00030 -0.00007 -0.00037 2.88210 R19 2.01767 0.00003 0.00005 0.00005 0.00010 2.01777 R20 2.59745 -0.00002 -0.00016 0.00020 0.00005 2.59750 R21 2.60780 0.00007 0.00025 -0.00006 0.00018 2.60798 R22 2.50740 0.00005 -0.00013 -0.00002 -0.00016 2.50724 R23 2.47815 0.00002 0.00002 0.00024 0.00026 2.47841 R24 2.48876 -0.00019 -0.00065 0.00050 -0.00014 2.48862 R25 2.63251 -0.00005 0.00004 -0.00010 -0.00007 2.63245 R26 2.02650 0.00002 0.00006 -0.00010 -0.00004 2.02646 R27 2.62553 0.00006 0.00020 -0.00015 0.00005 2.62558 R28 2.85171 -0.00001 0.00018 -0.00017 0.00002 2.85173 R29 2.61572 -0.00002 0.00005 -0.00009 -0.00004 2.61568 R30 3.29448 -0.00003 -0.00012 0.00003 -0.00009 3.29439 R31 2.59567 -0.00004 -0.00009 0.00003 -0.00006 2.59561 R32 2.02511 0.00001 0.00003 -0.00001 0.00002 2.02513 R33 2.49189 -0.00011 -0.00004 -0.00024 -0.00028 2.49161 R34 2.60839 -0.00006 -0.00086 0.00011 -0.00075 2.60764 R35 2.24398 -0.00015 0.00000 -0.00008 -0.00008 2.24390 R36 1.88245 -0.00004 -0.00019 -0.00000 -0.00020 1.88225 R37 3.17367 -0.00048 -0.00157 -0.00052 -0.00209 3.17158 R38 3.08754 0.00001 0.00007 -0.00031 -0.00024 3.08730 R39 2.68435 0.00003 0.00003 -0.00001 0.00002 2.68438 R40 2.68824 -0.00023 -0.00010 -0.00021 -0.00031 2.68793 R41 2.77225 0.00011 -0.00040 0.00010 -0.00030 2.77195 R42 2.80461 -0.00003 -0.00077 0.00054 -0.00023 2.80439 R43 2.04734 -0.00007 0.00006 0.00002 0.00008 2.04742 R44 2.03549 0.00001 -0.00056 -0.00012 -0.00068 2.03481 R45 2.03935 0.00019 0.00056 0.00025 0.00082 2.04017 R46 2.88824 -0.00001 0.00016 -0.00050 -0.00034 2.88790 R47 2.88823 -0.00016 -0.00043 0.00025 -0.00019 2.88804 R48 2.04079 0.00016 0.00018 0.00003 0.00021 2.04100 R49 2.05051 0.00000 -0.00008 -0.00001 -0.00008 2.05043 R50 2.04570 -0.00004 0.00008 0.00006 0.00014 2.04584 R51 2.05092 0.00009 0.00006 -0.00007 -0.00001 2.05091 R52 2.05009 -0.00003 -0.00004 0.00006 0.00002 2.05010 R53 2.04958 -0.00005 -0.00010 -0.00001 -0.00012 2.04946 R54 2.04915 0.00000 0.00003 -0.00003 0.00000 2.04916 A1 1.99209 -0.00026 -0.00066 -0.00036 -0.00101 1.99108 A2 1.94782 -0.00003 0.00117 0.00017 0.00134 1.94916 A3 1.91062 0.00012 -0.00055 -0.00017 -0.00072 1.90990 A4 1.93270 0.00049 0.00144 -0.00065 0.00080 1.93349 A5 1.86465 -0.00018 -0.00141 0.00037 -0.00104 1.86361 A6 1.80440 -0.00013 -0.00011 0.00076 0.00065 1.80505 A7 1.91909 -0.00002 -0.00003 0.00004 0.00000 1.91909 A8 1.89886 -0.00011 -0.00075 0.00005 -0.00070 1.89816 A9 1.95243 0.00012 0.00068 -0.00016 0.00052 1.95295 A10 1.89016 0.00009 0.00062 -0.00003 0.00059 1.89075 A11 1.90173 -0.00004 -0.00017 0.00008 -0.00009 1.90164 A12 1.90048 -0.00003 -0.00034 0.00003 -0.00031 1.90016 A13 1.94370 -0.00024 -0.00124 0.00041 -0.00083 1.94287 A14 2.12463 0.00008 0.00030 0.00016 0.00045 2.12508 A15 2.17003 -0.00005 -0.00013 -0.00034 -0.00048 2.16955 A16 1.98846 -0.00003 -0.00017 0.00019 0.00003 1.98849 A17 2.17961 -0.00005 0.00004 -0.00023 -0.00017 2.17944 A18 2.05878 0.00005 -0.00001 0.00063 0.00063 2.05941 A19 2.04160 -0.00000 0.00010 0.00009 0.00019 2.04179 A20 2.10526 0.00005 0.00057 -0.00048 0.00009 2.10535 A21 2.05324 0.00019 0.00014 0.00025 0.00040 2.05364 A22 2.12461 -0.00024 -0.00071 0.00023 -0.00048 2.12412 A23 1.96819 -0.00071 -0.00059 0.00025 -0.00035 1.96785 A24 2.22562 0.00088 0.00064 -0.00035 0.00028 2.22590 A25 2.08896 -0.00017 -0.00016 0.00005 -0.00011 2.08884 A26 2.13257 -0.00007 -0.00000 -0.00013 -0.00012 2.13245 A27 2.12417 0.00065 0.00000 0.00064 0.00064 2.12481 A28 2.02640 -0.00058 -0.00000 -0.00051 -0.00052 2.02588 A29 2.11870 0.00012 -0.00001 0.00019 0.00019 2.11889 A30 2.03153 -0.00011 -0.00029 -0.00014 -0.00044 2.03109 A31 2.13279 -0.00001 0.00029 -0.00005 0.00023 2.13302 A32 2.11970 -0.00004 -0.00033 0.00003 -0.00030 2.11940 A33 2.09314 0.00008 0.00038 0.00026 0.00064 2.09377 A34 2.07028 -0.00004 -0.00005 -0.00029 -0.00034 2.06995 A35 1.95664 0.00010 0.00045 -0.00079 -0.00034 1.95630 A36 1.96574 -0.00005 -0.00016 -0.00039 -0.00054 1.96520 A37 1.92226 -0.00016 0.00047 -0.00090 -0.00043 1.92184 A38 1.89089 0.00001 -0.00042 0.00026 -0.00016 1.89073 A39 1.85434 0.00005 -0.00016 0.00124 0.00108 1.85542 A40 1.86852 0.00005 -0.00023 0.00074 0.00052 1.86904 A41 2.12355 0.00008 0.00033 0.00014 0.00047 2.12402 A42 2.08729 0.00000 0.00002 0.00010 0.00012 2.08741 A43 2.07235 -0.00008 -0.00036 -0.00024 -0.00060 2.07175 A44 2.05718 -0.00003 -0.00028 0.00014 -0.00014 2.05704 A45 2.00079 -0.00012 -0.00041 -0.00016 -0.00057 2.00021 A46 2.22480 0.00015 0.00071 0.00000 0.00071 2.22551 A47 2.11787 -0.00005 -0.00003 -0.00030 -0.00033 2.11754 A48 2.13243 0.00019 0.00069 0.00010 0.00079 2.13322 A49 2.03227 -0.00015 -0.00067 0.00024 -0.00042 2.03185 A50 2.07215 0.00008 0.00025 0.00027 0.00053 2.07268 A51 2.11794 -0.00004 -0.00021 0.00001 -0.00020 2.11774 A52 2.09306 -0.00005 -0.00004 -0.00028 -0.00032 2.09274 A53 2.12472 -0.00005 -0.00022 -0.00000 -0.00022 2.12450 A54 2.07929 0.00006 0.00021 0.00026 0.00046 2.07975 A55 2.07915 -0.00002 0.00001 -0.00026 -0.00025 2.07891 A56 2.02797 0.00009 0.00053 -0.00031 0.00022 2.02819 A57 2.10715 -0.00009 -0.00025 -0.00011 -0.00036 2.10679 A58 2.14379 -0.00001 -0.00012 0.00036 0.00024 2.14403 A59 2.08245 -0.00002 0.00240 -0.00026 0.00206 2.08450 A60 2.14110 0.00015 0.00260 0.00031 0.00283 2.14393 A61 1.97821 -0.00008 0.00131 0.00037 0.00158 1.97979 A62 1.70428 -0.00014 0.00036 -0.00124 -0.00088 1.70339 A63 1.87330 0.00004 0.00009 0.00006 0.00014 1.87344 A64 1.91277 0.00021 0.00087 -0.00069 0.00019 1.91295 A65 1.94861 0.00012 -0.00079 0.00099 0.00020 1.94882 A66 1.88410 -0.00028 0.00045 -0.00052 -0.00007 1.88403 A67 2.09944 0.00004 -0.00073 0.00092 0.00020 2.09964 A68 2.03601 -0.00030 0.00175 0.00105 0.00317 2.03918 A69 2.03707 0.00014 -0.00069 0.00074 0.00043 2.03749 A70 2.06888 0.00020 0.00009 0.00069 0.00118 2.07006 A71 1.96807 -0.00050 -0.00162 -0.00106 -0.00268 1.96539 A72 1.91633 0.00006 -0.00055 -0.00010 -0.00064 1.91569 A73 1.87930 0.00033 0.00112 0.00124 0.00236 1.88166 A74 1.89887 0.00018 0.00085 -0.00008 0.00077 1.89964 A75 1.90359 -0.00004 -0.00043 0.00008 -0.00036 1.90323 A76 1.89645 -0.00003 0.00068 -0.00003 0.00066 1.89711 A77 1.96657 -0.00015 -0.00067 -0.00043 -0.00110 1.96548 A78 1.92467 -0.00020 -0.00092 0.00076 -0.00016 1.92451 A79 1.84709 0.00022 0.00035 0.00127 0.00162 1.84871 A80 1.95884 0.00028 0.00090 -0.00043 0.00048 1.95932 A81 1.88319 -0.00001 0.00038 -0.00113 -0.00075 1.88244 A82 1.87728 -0.00013 -0.00002 0.00003 0.00002 1.87730 A83 1.91275 0.00005 0.00051 -0.00045 0.00005 1.91281 A84 1.93439 -0.00001 -0.00053 0.00014 -0.00038 1.93401 A85 1.94954 -0.00009 0.00022 -0.00013 0.00010 1.94964 A86 1.88834 -0.00002 -0.00026 0.00013 -0.00014 1.88820 A87 1.87626 0.00006 0.00028 0.00019 0.00048 1.87674 A88 1.90065 0.00001 -0.00022 0.00013 -0.00009 1.90056 A89 1.91084 -0.00005 0.00015 0.00058 0.00072 1.91156 A90 1.96038 0.00003 0.00013 -0.00035 -0.00022 1.96016 A91 1.93747 0.00006 0.00017 -0.00011 0.00007 1.93754 A92 1.87348 0.00004 0.00034 0.00008 0.00042 1.87390 A93 1.88814 -0.00002 -0.00043 -0.00007 -0.00050 1.88764 A94 1.89108 -0.00007 -0.00037 -0.00012 -0.00050 1.89058 D1 3.06274 -0.00025 -0.00172 0.00064 -0.00108 3.06166 D2 0.99536 -0.00028 -0.00200 0.00063 -0.00137 0.99399 D3 -1.10491 -0.00023 -0.00150 0.00066 -0.00084 -1.10576 D4 -1.01273 0.00018 0.00071 -0.00039 0.00032 -1.01240 D5 -3.08010 0.00016 0.00044 -0.00041 0.00003 -3.08008 D6 1.10281 0.00020 0.00094 -0.00038 0.00056 1.10336 D7 0.97402 0.00007 0.00091 0.00053 0.00144 0.97546 D8 -1.09336 0.00005 0.00063 0.00051 0.00114 -1.09222 D9 3.08955 0.00009 0.00113 0.00054 0.00167 3.09123 D10 0.45062 0.00001 0.00114 -0.00604 -0.00490 0.44572 D11 -1.76495 -0.00016 -0.00114 -0.00543 -0.00658 -1.77153 D12 2.56502 -0.00014 -0.00095 -0.00621 -0.00716 2.55786 D13 1.50838 0.00009 0.00036 0.00097 0.00133 1.50970 D14 -1.66476 0.00003 -0.00368 -0.00115 -0.00483 -1.66959 D15 -2.53502 0.00011 0.00158 0.00011 0.00168 -2.53333 D16 0.57504 0.00005 -0.00246 -0.00201 -0.00448 0.57056 D17 -0.54349 0.00004 0.00051 0.00065 0.00116 -0.54233 D18 2.56656 -0.00002 -0.00353 -0.00147 -0.00500 2.56156 D19 3.09604 0.00014 0.00466 0.00712 0.01179 3.10783 D20 0.04312 0.00008 0.00175 0.00051 0.00224 0.04536 D21 -0.03384 0.00007 0.00480 0.00671 0.01151 -0.02234 D22 -3.08676 0.00001 0.00188 0.00009 0.00195 -3.08481 D23 3.13556 -0.00010 -0.00379 -0.00331 -0.00710 3.12846 D24 -0.02513 -0.00014 -0.00460 -0.00343 -0.00803 -0.03316 D25 -0.01809 -0.00002 -0.00392 -0.00287 -0.00680 -0.02489 D26 3.10440 -0.00006 -0.00473 -0.00299 -0.00773 3.09667 D27 -3.05728 -0.00003 -0.00247 -0.00634 -0.00880 -3.06608 D28 0.09729 -0.00004 -0.00236 -0.00654 -0.00890 0.08839 D29 -0.00357 0.00003 0.00046 0.00024 0.00069 -0.00289 D30 -3.13219 0.00002 0.00057 0.00004 0.00059 -3.13160 D31 -1.47845 0.00008 0.01224 0.00655 0.01880 -1.45966 D32 1.65107 0.00010 0.01234 0.00656 0.01891 1.66998 D33 1.74475 0.00003 0.00954 0.00049 0.01002 1.75477 D34 -1.40891 0.00005 0.00964 0.00049 0.01013 -1.39878 D35 3.00451 -0.00004 -0.00492 0.00026 -0.00467 2.99985 D36 -0.10829 -0.00000 -0.00125 0.00220 0.00095 -0.10734 D37 -0.12395 -0.00005 -0.00482 0.00005 -0.00477 -0.12872 D38 3.04644 -0.00002 -0.00115 0.00200 0.00084 3.04728 D39 -3.04571 0.00010 0.00629 0.00352 0.00980 -3.03591 D40 0.10636 0.00014 0.00765 0.00303 0.01068 0.11704 D41 0.06241 0.00003 0.00199 0.00127 0.00326 0.06566 D42 -3.06871 0.00007 0.00334 0.00079 0.00413 -3.06457 D43 0.00333 -0.00003 0.00075 -0.00087 -0.00011 0.00323 D44 -3.11804 0.00001 0.00162 -0.00074 0.00088 -3.11716 D45 3.13500 -0.00006 -0.00053 -0.00040 -0.00093 3.13407 D46 0.01363 -0.00002 0.00033 -0.00028 0.00005 0.01368 D47 0.72141 0.00003 -0.00320 -0.00329 -0.00650 0.71491 D48 -1.41659 -0.00003 -0.00287 -0.00276 -0.00563 -1.42222 D49 2.78215 0.00005 -0.00281 -0.00283 -0.00564 2.77651 D50 -2.41031 0.00007 -0.00192 -0.00375 -0.00567 -2.41598 D51 1.73488 0.00001 -0.00159 -0.00321 -0.00481 1.73007 D52 -0.34957 0.00009 -0.00153 -0.00329 -0.00481 -0.35438 D53 3.10798 0.00001 0.00003 0.00052 0.00055 3.10853 D54 -0.02993 0.00002 0.00066 -0.00041 0.00026 -0.02967 D55 -0.02170 -0.00000 -0.00007 0.00050 0.00044 -0.02126 D56 3.12358 0.00001 0.00056 -0.00042 0.00014 3.12372 D57 -3.13846 -0.00003 -0.00006 -0.00142 -0.00148 -3.13995 D58 0.01083 0.00004 0.00047 -0.00122 -0.00075 0.01008 D59 -0.00860 -0.00002 0.00003 -0.00141 -0.00138 -0.00998 D60 3.14069 0.00005 0.00057 -0.00121 -0.00064 3.14005 D61 0.03719 0.00001 -0.00023 0.00084 0.00060 0.03779 D62 -3.13287 0.00001 0.00024 0.00018 0.00042 -3.13245 D63 -3.10806 0.00000 -0.00086 0.00176 0.00090 -3.10716 D64 0.00508 0.00000 -0.00038 0.00109 0.00071 0.00579 D65 -0.02341 0.00000 0.00058 -0.00133 -0.00075 -0.02416 D66 3.07913 -0.00001 0.00031 0.00006 0.00037 3.07950 D67 -3.13240 0.00001 0.00006 -0.00057 -0.00051 -3.13291 D68 -0.02986 -0.00001 -0.00021 0.00082 0.00061 -0.02926 D69 2.33835 -0.00001 0.00583 -0.00260 0.00324 2.34158 D70 -0.70681 -0.00002 0.00404 -0.00195 0.00209 -0.70471 D71 -0.83495 -0.00002 0.00635 -0.00333 0.00301 -0.83194 D72 2.40308 -0.00003 0.00455 -0.00268 0.00187 2.40495 D73 -0.00519 -0.00002 -0.00061 0.00048 -0.00014 -0.00533 D74 3.12813 -0.00002 -0.00061 0.00103 0.00042 3.12855 D75 -3.10987 -0.00001 -0.00039 -0.00083 -0.00122 -3.11109 D76 0.02345 -0.00001 -0.00038 -0.00028 -0.00066 0.02279 D77 0.02178 0.00003 0.00030 0.00093 0.00123 0.02301 D78 -3.12751 -0.00004 -0.00023 0.00073 0.00050 -3.12701 D79 -3.11167 0.00003 0.00030 0.00039 0.00068 -3.11098 D80 0.02223 -0.00004 -0.00023 0.00019 -0.00005 0.02218 D81 0.35097 0.00001 -0.00578 0.00130 -0.00449 0.34648 D82 3.04160 0.00010 0.01075 0.00249 0.01326 3.05486 D83 -2.88929 0.00001 -0.00395 0.00061 -0.00336 -2.89264 D84 -0.19865 0.00011 0.01258 0.00180 0.01440 -0.18426 D85 3.08229 0.00003 -0.01203 -0.00270 -0.01473 3.06756 D86 1.06499 -0.00005 -0.01134 -0.00329 -0.01463 1.05036 D87 -1.24260 -0.00028 -0.01111 -0.00403 -0.01514 -1.25774 D88 -0.48603 0.00014 0.00388 -0.00173 0.00215 -0.48388 D89 -2.50333 0.00005 0.00457 -0.00232 0.00225 -2.50108 D90 1.47227 -0.00018 0.00480 -0.00305 0.00174 1.47401 D91 2.25368 -0.00002 0.00306 -0.00390 -0.00080 2.25288 D92 -1.44070 0.00012 0.00744 0.00073 0.00813 -1.43257 D93 -2.07249 -0.00000 0.00308 -0.00413 -0.00101 -2.07349 D94 0.51631 0.00014 0.00746 0.00050 0.00792 0.52424 D95 0.27227 -0.00010 0.00182 -0.00248 -0.00062 0.27165 D96 2.86108 0.00004 0.00620 0.00214 0.00831 2.86939 D97 1.21409 0.00017 0.03835 0.00290 0.04123 1.25532 D98 -0.90639 0.00023 0.03874 0.00380 0.04251 -0.86388 D99 -2.96829 0.00004 0.03755 0.00318 0.04072 -2.92757 D100 -1.36432 0.00005 0.03418 -0.00184 0.03236 -1.33196 D101 2.79838 0.00011 0.03457 -0.00094 0.03364 2.83202 D102 0.73649 -0.00008 0.03338 -0.00156 0.03184 0.76833 D103 -1.62469 -0.00006 -0.01312 -0.00531 -0.01842 -1.64311 D104 2.45476 -0.00017 -0.01309 -0.00501 -0.01809 2.43666 D105 0.42940 -0.00003 -0.01280 -0.00613 -0.01892 0.41048 D106 0.95339 -0.00009 -0.00820 -0.00047 -0.00869 0.94470 D107 -1.25035 -0.00019 -0.00818 -0.00018 -0.00836 -1.25871 D108 3.00747 -0.00005 -0.00789 -0.00129 -0.00918 2.99829 D109 3.05132 0.00011 -0.00203 0.00009 -0.00193 3.04939 D110 0.96839 0.00011 -0.00169 0.00013 -0.00156 0.96683 D111 -1.15445 0.00017 -0.00120 -0.00004 -0.00124 -1.15569 D112 -1.04659 -0.00005 -0.00307 0.00043 -0.00264 -1.04923 D113 -3.12953 -0.00006 -0.00274 0.00047 -0.00227 -3.13180 D114 1.03082 0.00000 -0.00224 0.00029 -0.00195 1.02887 D115 1.01865 -0.00006 -0.00231 -0.00051 -0.00282 1.01583 D116 -1.06429 -0.00006 -0.00198 -0.00047 -0.00244 -1.06673 D117 3.09606 -0.00000 -0.00148 -0.00064 -0.00213 3.09393 D118 -3.00453 -0.00008 -0.00461 -0.00546 -0.01006 -3.01459 D119 1.19915 -0.00011 -0.00521 -0.00572 -0.01094 1.18821 D120 -0.92114 -0.00010 -0.00494 -0.00524 -0.01018 -0.93133 D121 1.07058 0.00006 -0.00369 -0.00516 -0.00885 1.06173 D122 -1.00893 0.00002 -0.00430 -0.00542 -0.00972 -1.01865 D123 -3.12922 0.00004 -0.00403 -0.00494 -0.00897 -3.13819 D124 -0.99815 -0.00000 -0.00468 -0.00354 -0.00822 -1.00637 D125 -3.07766 -0.00004 -0.00529 -0.00380 -0.00909 -3.08675 D126 1.08523 -0.00002 -0.00502 -0.00332 -0.00834 1.07689 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.110942 0.001800 NO RMS Displacement 0.024122 0.001200 NO Predicted change in Energy=-2.553366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.321295 0.722004 1.554290 2 6 0 -6.112927 1.892724 0.996653 3 8 0 -6.094300 -0.238106 2.165369 4 8 0 -1.582301 -1.418740 -1.889788 5 6 0 -2.442089 -0.978489 -1.192847 6 7 0 -2.233996 0.140733 -0.390079 7 6 0 -3.197049 0.728924 0.414528 8 8 0 -2.957942 1.733776 1.014285 9 7 0 -4.427462 0.102967 0.505877 10 6 0 -4.699489 -0.998441 -0.294169 11 6 0 -3.788103 -1.527614 -1.103543 12 1 0 -4.629669 1.078262 2.292140 13 1 0 -5.438274 2.641372 0.605380 14 1 0 -6.688676 2.338993 1.800535 15 6 0 -0.965803 0.791865 -0.463910 16 6 0 -6.072021 -1.663351 -0.304398 17 1 0 -4.003197 -2.361142 -1.735264 18 1 0 -6.790283 1.584142 0.210174 19 1 0 -6.977152 -0.237099 1.824687 20 9 0 -7.057019 -0.774856 -0.278146 21 9 0 -6.237743 -2.492641 0.698047 22 9 0 -6.230308 -2.358313 -1.411760 23 6 0 0.112310 0.345963 0.262861 24 6 0 1.362234 0.953224 0.165592 25 6 0 1.482074 2.063583 -0.660945 26 6 0 0.404959 2.538117 -1.389324 27 6 0 -0.799494 1.885560 -1.289018 28 1 0 -0.003125 -0.492343 0.921543 29 6 0 2.433590 0.326844 1.024158 30 17 0 2.967959 2.965126 -0.797034 31 1 0 0.494108 3.401575 -2.017763 32 9 0 -1.825849 2.321567 -1.992540 33 7 0 3.650989 0.104330 0.413778 34 8 0 2.190116 -0.038182 2.127538 35 1 0 3.881894 0.606029 -0.415125 36 16 0 4.992989 -0.469760 1.242176 37 7 0 5.995099 -0.609562 -0.040516 38 8 0 4.648208 -1.738971 1.778911 39 8 0 5.504581 0.552439 2.088684 40 6 0 7.317977 0.012284 0.081781 41 6 0 5.860707 -1.838102 -0.862061 42 1 0 7.968951 -0.523831 0.761981 43 1 0 7.212899 1.026509 0.427831 44 1 0 7.768275 0.026275 -0.899338 45 6 0 6.831555 -2.938835 -0.436298 46 6 0 5.985754 -1.498338 -2.346844 47 1 0 4.856671 -2.198768 -0.693724 48 1 0 6.629371 -3.841655 -1.003172 49 1 0 6.716459 -3.167467 0.615621 50 1 0 7.863154 -2.658959 -0.624289 51 1 0 5.758841 -2.377649 -2.940361 52 1 0 6.987073 -1.177761 -2.612905 53 1 0 5.291185 -0.713816 -2.626040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315353 0.0426540 0.0407095 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.0693531369 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001784 -0.000080 0.000159 Ang= 0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35121546 A.U. after 12 cycles NFock= 12 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 -0.000148664 0.000032384 0.000063387 2 6 0.000041988 -0.000002291 -0.000008998 3 8 0.000030215 0.000003492 -0.000083511 4 8 -0.000004814 0.000010654 -0.000070178 5 6 0.000027974 0.000023070 -0.000044926 6 7 -0.000061068 0.000009944 0.000163333 7 6 -0.000058605 0.000030103 -0.000118265 8 8 0.000015824 -0.000011332 0.000060503 9 7 0.000143784 -0.000018598 0.000106208 10 6 -0.000094549 0.000026515 -0.000161519 11 6 0.000044060 -0.000008809 -0.000018245 12 1 -0.000019627 -0.000017761 -0.000034345 13 1 -0.000005430 0.000008864 0.000018395 14 1 -0.000027960 -0.000006357 -0.000004172 15 6 -0.000023340 -0.000052872 -0.000007097 16 6 0.000029226 0.000154060 0.000048764 17 1 0.000019632 0.000029736 0.000052261 18 1 0.000009474 0.000000002 0.000003113 19 1 0.000047419 0.000043868 0.000010541 20 9 -0.000113009 -0.000053262 0.000060235 21 9 -0.000046485 -0.000022563 0.000114758 22 9 0.000147229 -0.000128561 -0.000136205 23 6 0.000065977 0.000020937 -0.000013920 24 6 0.000023809 -0.000051931 -0.000030396 25 6 -0.000079984 0.000038185 0.000057916 26 6 0.000008674 0.000041357 -0.000035471 27 6 -0.000017675 -0.000059943 0.000048558 28 1 -0.000043390 0.000003279 0.000001792 29 6 -0.000038901 -0.000043978 0.000055405 30 17 0.000008645 -0.000028282 -0.000005019 31 1 0.000016540 -0.000005624 0.000001911 32 9 0.000056757 -0.000026074 -0.000024445 33 7 -0.000069219 -0.000096966 -0.000010146 34 8 0.000045717 0.000005355 -0.000018545 35 1 0.000079804 0.000014061 -0.000043980 36 16 0.000131665 -0.000078680 0.000282255 37 7 -0.000305055 0.000188717 -0.000095394 38 8 0.000018478 0.000092849 -0.000060702 39 8 -0.000070183 0.000134947 -0.000079157 40 6 0.000099223 -0.000070442 -0.000041601 41 6 -0.000031544 -0.000129629 0.000060753 42 1 -0.000061945 -0.000054649 0.000050281 43 1 0.000090337 0.000022898 0.000003035 44 1 -0.000044132 0.000037621 -0.000000266 45 6 -0.000047938 0.000017351 -0.000002155 46 6 0.000102982 -0.000027700 -0.000087632 47 1 -0.000022236 -0.000017998 0.000062559 48 1 -0.000012875 -0.000006065 -0.000029351 49 1 0.000006462 -0.000007368 -0.000006077 50 1 0.000036755 0.000037546 -0.000048506 51 1 0.000022224 -0.000026656 -0.000037816 52 1 0.000067132 0.000017837 0.000002646 53 1 0.000010619 0.000008759 0.000029432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305055 RMS 0.000068911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272595 RMS 0.000055949 Search for a local minimum. Step number 49 out of a maximum of 284 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 38 39 40 41 42 43 44 45 46 47 48 49 DE= -3.67D-05 DEPred=-2.55D-06 R= 1.44D+01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.2216D+00 3.5624D-01 Trust test= 1.44D+01 RLast= 1.19D-01 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 0 ITU= -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00100 0.00167 0.00230 0.00245 0.00266 Eigenvalues --- 0.00306 0.00369 0.00451 0.00584 0.00628 Eigenvalues --- 0.00809 0.00900 0.01125 0.01176 0.01273 Eigenvalues --- 0.01320 0.01349 0.01475 0.01564 0.01605 Eigenvalues --- 0.01710 0.01790 0.01884 0.02024 0.02105 Eigenvalues --- 0.02269 0.02312 0.02486 0.02575 0.02890 Eigenvalues --- 0.03809 0.04288 0.04881 0.05175 0.05322 Eigenvalues --- 0.05342 0.05429 0.05573 0.05589 0.05614 Eigenvalues --- 0.05669 0.06024 0.06120 0.06261 0.06437 Eigenvalues --- 0.07196 0.07746 0.08565 0.11293 0.12106 Eigenvalues --- 0.12547 0.13015 0.15091 0.15454 0.15769 Eigenvalues --- 0.15888 0.15913 0.15945 0.15997 0.16007 Eigenvalues --- 0.16012 0.16028 0.16037 0.16055 0.16102 Eigenvalues --- 0.16166 0.16210 0.16609 0.17640 0.17655 Eigenvalues --- 0.18169 0.18299 0.19597 0.20583 0.21554 Eigenvalues --- 0.22489 0.22925 0.23057 0.23546 0.23704 Eigenvalues --- 0.24098 0.24315 0.24717 0.24835 0.24914 Eigenvalues --- 0.24996 0.25065 0.25108 0.25183 0.25658 Eigenvalues --- 0.26032 0.26737 0.27155 0.27770 0.28015 Eigenvalues --- 0.28364 0.28590 0.28972 0.29293 0.30470 Eigenvalues --- 0.31949 0.32022 0.32918 0.33181 0.33399 Eigenvalues --- 0.33627 0.33646 0.33697 0.33755 0.33779 Eigenvalues --- 0.33832 0.33845 0.33905 0.33957 0.34004 Eigenvalues --- 0.34107 0.34143 0.34304 0.34561 0.34867 Eigenvalues --- 0.35276 0.35807 0.36234 0.36977 0.37307 Eigenvalues --- 0.37759 0.38593 0.39264 0.39531 0.40744 Eigenvalues --- 0.41441 0.42028 0.43041 0.43477 0.44554 Eigenvalues --- 0.46049 0.48858 0.49878 0.50306 0.51366 Eigenvalues --- 0.53818 0.54785 0.55119 0.57255 0.57535 Eigenvalues --- 0.59000 0.62616 0.71521 0.72579 0.88756 Eigenvalues --- 0.89441 0.92825 1.02814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.57160641D-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: 1.21842 0.21076 -0.42912 -0.06296 0.25472 RFO-DIIS coefs: -0.60983 0.40508 0.01293 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02615926 RMS(Int)= 0.00010502 Iteration 2 RMS(Cart)= 0.00023241 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87103 0.00002 0.00007 0.00001 0.00008 2.87111 R2 2.59984 -0.00004 0.00007 -0.00004 0.00003 2.59987 R3 2.85425 -0.00008 -0.00070 0.00005 -0.00065 2.85360 R4 2.02623 0.00001 0.00007 -0.00001 0.00006 2.02629 R5 2.04294 0.00001 -0.00002 0.00003 0.00001 2.04295 R6 2.05004 -0.00002 -0.00009 0.00002 -0.00007 2.04997 R7 2.04631 -0.00000 0.00000 0.00001 0.00001 2.04632 R8 1.78826 -0.00002 0.00003 -0.00006 -0.00003 1.78822 R9 2.25090 -0.00000 -0.00006 0.00003 -0.00003 2.25087 R10 2.63235 -0.00011 0.00009 -0.00021 -0.00012 2.63223 R11 2.75230 0.00001 0.00011 -0.00003 0.00009 2.75239 R12 2.61905 -0.00007 0.00004 -0.00012 -0.00007 2.61897 R13 2.69757 -0.00009 -0.00001 -0.00027 -0.00028 2.69729 R14 2.25710 -0.00001 -0.00001 -0.00001 -0.00003 2.25708 R15 2.61444 -0.00005 0.00000 -0.00014 -0.00014 2.61431 R16 2.62337 0.00004 0.00007 -0.00013 -0.00007 2.62330 R17 2.51109 0.00002 -0.00009 0.00005 -0.00004 2.51105 R18 2.88210 0.00006 -0.00020 0.00026 0.00006 2.88216 R19 2.01777 -0.00000 0.00005 -0.00003 0.00002 2.01779 R20 2.59750 0.00001 -0.00010 0.00012 0.00002 2.59752 R21 2.60798 -0.00001 0.00009 -0.00004 0.00005 2.60803 R22 2.50724 -0.00004 -0.00007 -0.00001 -0.00008 2.50717 R23 2.47841 -0.00006 0.00009 -0.00020 -0.00011 2.47830 R24 2.48862 -0.00020 -0.00013 -0.00023 -0.00036 2.48826 R25 2.63245 -0.00002 0.00005 -0.00013 -0.00008 2.63237 R26 2.02646 0.00002 -0.00001 0.00003 0.00003 2.02648 R27 2.62558 0.00001 -0.00009 -0.00001 -0.00010 2.62548 R28 2.85173 0.00002 0.00004 -0.00005 -0.00001 2.85171 R29 2.61568 -0.00000 0.00011 -0.00006 0.00005 2.61573 R30 3.29439 -0.00002 -0.00014 -0.00004 -0.00018 3.29421 R31 2.59561 0.00003 -0.00013 0.00013 -0.00000 2.59560 R32 2.02513 0.00001 0.00000 0.00002 0.00002 2.02515 R33 2.49161 0.00001 -0.00004 0.00001 -0.00002 2.49159 R34 2.60764 0.00005 -0.00032 0.00035 0.00003 2.60767 R35 2.24390 0.00002 -0.00005 0.00001 -0.00004 2.24386 R36 1.88225 -0.00001 -0.00008 0.00005 -0.00003 1.88222 R37 3.17158 0.00007 -0.00115 0.00056 -0.00060 3.17098 R38 3.08730 -0.00003 0.00116 -0.00057 0.00059 3.08789 R39 2.68438 -0.00004 0.00003 -0.00002 0.00001 2.68439 R40 2.68793 0.00003 -0.00014 0.00015 0.00001 2.68794 R41 2.77195 -0.00004 0.00002 -0.00017 -0.00015 2.77180 R42 2.80439 -0.00012 -0.00008 -0.00035 -0.00043 2.80395 R43 2.04742 -0.00003 0.00015 -0.00008 0.00007 2.04749 R44 2.03481 0.00009 -0.00032 0.00032 -0.00000 2.03481 R45 2.04017 0.00004 0.00010 0.00004 0.00014 2.04031 R46 2.88790 0.00008 -0.00003 0.00027 0.00024 2.88814 R47 2.88804 -0.00012 0.00005 -0.00039 -0.00034 2.88770 R48 2.04100 0.00003 0.00015 0.00006 0.00020 2.04120 R49 2.05043 0.00000 -0.00004 0.00003 -0.00001 2.05042 R50 2.04584 0.00001 0.00002 0.00002 0.00004 2.04589 R51 2.05091 0.00004 -0.00001 0.00011 0.00010 2.05101 R52 2.05010 -0.00003 0.00002 -0.00009 -0.00008 2.05003 R53 2.04946 0.00002 -0.00005 0.00006 0.00001 2.04947 R54 2.04916 0.00002 -0.00004 0.00010 0.00006 2.04922 A1 1.99108 -0.00003 -0.00050 0.00025 -0.00025 1.99084 A2 1.94916 -0.00001 0.00059 -0.00024 0.00035 1.94951 A3 1.90990 0.00003 -0.00026 0.00024 -0.00002 1.90988 A4 1.93349 0.00008 0.00052 -0.00012 0.00040 1.93389 A5 1.86361 -0.00004 -0.00063 0.00020 -0.00044 1.86317 A6 1.80505 -0.00003 0.00027 -0.00035 -0.00008 1.80496 A7 1.91909 0.00001 0.00004 0.00010 0.00013 1.91923 A8 1.89816 -0.00003 -0.00032 0.00001 -0.00031 1.89784 A9 1.95295 0.00001 0.00017 -0.00008 0.00009 1.95304 A10 1.89075 0.00002 0.00035 -0.00004 0.00031 1.89106 A11 1.90164 -0.00001 -0.00007 -0.00003 -0.00011 1.90153 A12 1.90016 -0.00000 -0.00016 0.00006 -0.00010 1.90006 A13 1.94287 -0.00010 -0.00044 -0.00021 -0.00065 1.94222 A14 2.12508 -0.00002 0.00031 -0.00014 0.00018 2.12526 A15 2.16955 0.00005 -0.00023 0.00020 -0.00003 2.16952 A16 1.98849 -0.00003 -0.00007 -0.00008 -0.00015 1.98834 A17 2.17944 0.00005 -0.00008 0.00015 0.00007 2.17951 A18 2.05941 0.00005 0.00069 0.00011 0.00080 2.06021 A19 2.04179 -0.00009 -0.00050 -0.00018 -0.00068 2.04111 A20 2.10535 0.00000 -0.00013 0.00008 -0.00006 2.10529 A21 2.05364 0.00003 0.00021 -0.00004 0.00016 2.05380 A22 2.12412 -0.00003 -0.00008 -0.00003 -0.00011 2.12402 A23 1.96785 -0.00012 -0.00014 -0.00003 -0.00015 1.96770 A24 2.22590 0.00014 0.00017 -0.00010 0.00010 2.22600 A25 2.08884 -0.00002 -0.00017 0.00011 -0.00005 2.08879 A26 2.13245 -0.00004 0.00003 -0.00012 -0.00009 2.13235 A27 2.12481 0.00004 0.00018 -0.00034 -0.00015 2.12466 A28 2.02588 0.00000 -0.00023 0.00044 0.00022 2.02610 A29 2.11889 0.00002 0.00009 0.00003 0.00011 2.11900 A30 2.03109 -0.00003 -0.00016 -0.00010 -0.00026 2.03083 A31 2.13302 0.00001 0.00006 0.00007 0.00013 2.13315 A32 2.11940 0.00004 -0.00033 0.00014 -0.00019 2.11921 A33 2.09377 -0.00006 0.00038 -0.00023 0.00015 2.09393 A34 2.06995 0.00002 -0.00004 0.00009 0.00005 2.06999 A35 1.95630 0.00015 -0.00017 0.00050 0.00033 1.95663 A36 1.96520 0.00010 -0.00015 0.00039 0.00024 1.96544 A37 1.92184 0.00014 -0.00014 0.00055 0.00042 1.92225 A38 1.89073 -0.00008 -0.00006 -0.00018 -0.00024 1.89049 A39 1.85542 -0.00018 0.00031 -0.00058 -0.00027 1.85515 A40 1.86904 -0.00016 0.00025 -0.00081 -0.00055 1.86849 A41 2.12402 -0.00000 0.00009 -0.00013 -0.00004 2.12398 A42 2.08741 0.00000 -0.00000 0.00001 0.00001 2.08742 A43 2.07175 -0.00000 -0.00008 0.00011 0.00003 2.07178 A44 2.05704 -0.00001 -0.00000 0.00009 0.00009 2.05713 A45 2.00021 0.00002 0.00002 0.00029 0.00031 2.00052 A46 2.22551 -0.00001 -0.00004 -0.00037 -0.00041 2.22511 A47 2.11754 0.00002 -0.00012 0.00006 -0.00006 2.11747 A48 2.13322 -0.00001 0.00016 -0.00034 -0.00018 2.13304 A49 2.03185 -0.00001 -0.00006 0.00027 0.00020 2.03205 A50 2.07268 -0.00000 0.00015 -0.00007 0.00008 2.07275 A51 2.11774 0.00001 -0.00013 0.00013 -0.00000 2.11774 A52 2.09274 -0.00001 -0.00001 -0.00006 -0.00007 2.09267 A53 2.12450 -0.00003 -0.00008 -0.00003 -0.00011 2.12439 A54 2.07975 0.00001 0.00000 0.00008 0.00009 2.07984 A55 2.07891 0.00002 0.00008 -0.00006 0.00002 2.07893 A56 2.02819 0.00001 -0.00012 -0.00020 -0.00032 2.02787 A57 2.10679 -0.00001 0.00001 0.00003 0.00004 2.10684 A58 2.14403 0.00000 0.00017 0.00017 0.00034 2.14438 A59 2.08450 -0.00004 0.00092 -0.00081 0.00015 2.08465 A60 2.14393 0.00009 0.00114 0.00000 0.00119 2.14512 A61 1.97979 -0.00005 0.00034 -0.00049 -0.00011 1.97968 A62 1.70339 0.00027 -0.00125 0.00124 -0.00001 1.70339 A63 1.87344 -0.00002 0.00030 -0.00025 0.00005 1.87350 A64 1.91295 0.00010 0.00059 0.00033 0.00092 1.91387 A65 1.94882 -0.00010 0.00100 -0.00060 0.00040 1.94922 A66 1.88403 -0.00018 -0.00026 -0.00024 -0.00050 1.88353 A67 2.09964 -0.00001 -0.00051 -0.00018 -0.00069 2.09895 A68 2.03918 -0.00016 -0.00083 -0.00012 -0.00100 2.03818 A69 2.03749 0.00013 -0.00239 0.00104 -0.00137 2.03612 A70 2.07006 0.00003 -0.00154 0.00069 -0.00089 2.06917 A71 1.96539 -0.00012 0.00031 -0.00072 -0.00041 1.96498 A72 1.91569 0.00005 -0.00050 0.00044 -0.00006 1.91563 A73 1.88166 0.00002 -0.00053 0.00029 -0.00024 1.88142 A74 1.89964 0.00005 0.00051 0.00012 0.00064 1.90028 A75 1.90323 -0.00000 0.00013 -0.00026 -0.00013 1.90310 A76 1.89711 0.00000 0.00007 0.00014 0.00021 1.89732 A77 1.96548 -0.00004 0.00062 -0.00069 -0.00007 1.96541 A78 1.92451 -0.00019 -0.00018 -0.00126 -0.00143 1.92307 A79 1.84871 0.00011 0.00037 0.00061 0.00098 1.84969 A80 1.95932 0.00018 -0.00030 0.00065 0.00035 1.95967 A81 1.88244 -0.00003 -0.00020 0.00059 0.00039 1.88283 A82 1.87730 -0.00003 -0.00032 0.00019 -0.00013 1.87716 A83 1.91281 0.00005 -0.00026 0.00041 0.00015 1.91296 A84 1.93401 -0.00003 0.00022 -0.00033 -0.00010 1.93391 A85 1.94964 -0.00000 -0.00001 0.00000 -0.00001 1.94963 A86 1.88820 -0.00002 -0.00016 0.00001 -0.00015 1.88805 A87 1.87674 0.00000 0.00006 0.00024 0.00030 1.87704 A88 1.90056 -0.00001 0.00014 -0.00032 -0.00018 1.90038 A89 1.91156 -0.00006 0.00008 -0.00029 -0.00021 1.91135 A90 1.96016 -0.00000 -0.00001 -0.00010 -0.00011 1.96005 A91 1.93754 0.00003 0.00002 0.00016 0.00019 1.93773 A92 1.87390 0.00005 0.00000 0.00040 0.00040 1.87430 A93 1.88764 0.00001 -0.00001 0.00002 0.00001 1.88765 A94 1.89058 -0.00003 -0.00008 -0.00019 -0.00027 1.89031 D1 3.06166 -0.00004 -0.00056 0.00055 -0.00001 3.06165 D2 0.99399 -0.00005 -0.00082 0.00054 -0.00028 0.99371 D3 -1.10576 -0.00004 -0.00052 0.00052 0.00000 -1.10576 D4 -1.01240 0.00003 0.00025 0.00039 0.00064 -1.01177 D5 -3.08008 0.00002 -0.00001 0.00038 0.00037 -3.07971 D6 1.10336 0.00004 0.00029 0.00035 0.00065 1.10401 D7 0.97546 0.00001 0.00075 -0.00003 0.00072 0.97618 D8 -1.09222 0.00000 0.00049 -0.00004 0.00045 -1.09176 D9 3.09123 0.00001 0.00080 -0.00007 0.00073 3.09196 D10 0.44572 -0.00000 -0.00038 0.00043 0.00005 0.44577 D11 -1.77153 -0.00003 -0.00122 0.00065 -0.00057 -1.77210 D12 2.55786 -0.00001 -0.00144 0.00102 -0.00043 2.55743 D13 1.50970 0.00001 0.00052 -0.00121 -0.00070 1.50900 D14 -1.66959 -0.00001 -0.00210 -0.00164 -0.00374 -1.67333 D15 -2.53333 0.00002 0.00075 -0.00117 -0.00042 -2.53376 D16 0.57056 0.00000 -0.00187 -0.00160 -0.00347 0.56709 D17 -0.54233 -0.00000 0.00039 -0.00118 -0.00080 -0.54312 D18 2.56156 -0.00002 -0.00224 -0.00161 -0.00384 2.55772 D19 3.10783 0.00003 0.00261 0.00173 0.00435 3.11218 D20 0.04536 0.00003 0.00096 0.00042 0.00138 0.04674 D21 -0.02234 0.00004 0.00226 0.00254 0.00481 -0.01753 D22 -3.08481 0.00003 0.00061 0.00123 0.00184 -3.08297 D23 3.12846 -0.00002 -0.00180 -0.00098 -0.00278 3.12568 D24 -0.03316 -0.00004 -0.00239 -0.00126 -0.00365 -0.03681 D25 -0.02489 -0.00002 -0.00143 -0.00182 -0.00325 -0.02814 D26 3.09667 -0.00004 -0.00202 -0.00209 -0.00412 3.09256 D27 -3.06608 0.00001 -0.00161 -0.00176 -0.00338 -3.06945 D28 0.08839 -0.00003 -0.00158 -0.00201 -0.00359 0.08481 D29 -0.00289 0.00002 0.00008 -0.00045 -0.00038 -0.00326 D30 -3.13160 -0.00002 0.00011 -0.00069 -0.00059 -3.13219 D31 -1.45966 0.00004 0.02686 0.00204 0.02890 -1.43076 D32 1.66998 0.00006 0.02712 0.00245 0.02956 1.69954 D33 1.75477 0.00003 0.02533 0.00082 0.02614 1.78091 D34 -1.39878 0.00005 0.02558 0.00122 0.02680 -1.37198 D35 2.99985 -0.00000 -0.00242 0.00018 -0.00224 2.99760 D36 -0.10734 0.00001 -0.00005 0.00058 0.00053 -0.10681 D37 -0.12872 -0.00005 -0.00238 -0.00006 -0.00246 -0.13118 D38 3.04728 -0.00003 -0.00002 0.00033 0.00031 3.04760 D39 -3.03591 0.00002 0.00357 0.00048 0.00405 -3.03186 D40 0.11704 0.00006 0.00415 0.00227 0.00641 0.12346 D41 0.06566 0.00000 0.00079 0.00003 0.00082 0.06648 D42 -3.06457 0.00003 0.00137 0.00182 0.00318 -3.06139 D43 0.00323 0.00001 -0.00000 0.00065 0.00064 0.00387 D44 -3.11716 0.00003 0.00063 0.00094 0.00157 -3.11559 D45 3.13407 -0.00003 -0.00055 -0.00105 -0.00160 3.13247 D46 0.01368 -0.00000 0.00008 -0.00076 -0.00068 0.01301 D47 0.71491 0.00003 -0.00230 -0.00063 -0.00294 0.71197 D48 -1.42222 -0.00005 -0.00199 -0.00106 -0.00305 -1.42527 D49 2.77651 -0.00000 -0.00211 -0.00068 -0.00279 2.77371 D50 -2.41598 0.00006 -0.00177 0.00106 -0.00070 -2.41669 D51 1.73007 -0.00002 -0.00145 0.00062 -0.00082 1.72925 D52 -0.35438 0.00003 -0.00158 0.00101 -0.00056 -0.35495 D53 3.10853 -0.00001 -0.00009 -0.00024 -0.00033 3.10820 D54 -0.02967 0.00002 0.00047 0.00050 0.00097 -0.02870 D55 -0.02126 -0.00002 -0.00034 -0.00064 -0.00098 -0.02224 D56 3.12372 0.00000 0.00022 0.00010 0.00032 3.12404 D57 -3.13995 0.00001 -0.00027 0.00036 0.00009 -3.13986 D58 0.01008 0.00004 -0.00009 0.00084 0.00075 0.01083 D59 -0.00998 0.00002 -0.00003 0.00076 0.00073 -0.00925 D60 3.14005 0.00005 0.00015 0.00124 0.00139 3.14144 D61 0.03779 -0.00001 0.00016 -0.00009 0.00006 0.03785 D62 -3.13245 -0.00000 -0.00052 0.00022 -0.00030 -3.13274 D63 -3.10716 -0.00003 -0.00040 -0.00083 -0.00123 -3.10839 D64 0.00579 -0.00002 -0.00107 -0.00051 -0.00159 0.00420 D65 -0.02416 0.00003 0.00041 0.00074 0.00115 -0.02300 D66 3.07950 -0.00001 -0.00036 0.00017 -0.00018 3.07932 D67 -3.13291 0.00003 0.00118 0.00037 0.00155 -3.13136 D68 -0.02926 -0.00002 0.00041 -0.00020 0.00021 -0.02904 D69 2.34158 0.00000 0.00046 -0.00240 -0.00194 2.33964 D70 -0.70471 -0.00002 -0.00024 -0.00250 -0.00274 -0.70745 D71 -0.83194 0.00000 -0.00029 -0.00204 -0.00233 -0.83427 D72 2.40495 -0.00001 -0.00099 -0.00213 -0.00313 2.40182 D73 -0.00533 -0.00003 -0.00077 -0.00064 -0.00141 -0.00674 D74 3.12855 -0.00004 -0.00072 -0.00099 -0.00171 3.12684 D75 -3.11109 0.00001 -0.00005 -0.00009 -0.00014 -3.11123 D76 0.02279 0.00000 -0.00000 -0.00044 -0.00044 0.02235 D77 0.02301 -0.00000 0.00058 -0.00013 0.00044 0.02345 D78 -3.12701 -0.00003 0.00040 -0.00061 -0.00022 -3.12723 D79 -3.11098 0.00001 0.00053 0.00021 0.00074 -3.11024 D80 0.02218 -0.00002 0.00035 -0.00027 0.00008 0.02226 D81 0.34648 0.00001 -0.00139 0.00138 -0.00000 0.34647 D82 3.05486 0.00001 0.00562 -0.00229 0.00333 3.05819 D83 -2.89264 0.00003 -0.00068 0.00147 0.00079 -2.89185 D84 -0.18426 0.00002 0.00633 -0.00221 0.00413 -0.18013 D85 3.06756 -0.00001 -0.00745 0.00048 -0.00697 3.06059 D86 1.05036 -0.00001 -0.00811 0.00069 -0.00742 1.04294 D87 -1.25774 -0.00005 -0.00812 0.00086 -0.00725 -1.26499 D88 -0.48388 -0.00002 -0.00070 -0.00308 -0.00378 -0.48766 D89 -2.50108 -0.00002 -0.00136 -0.00287 -0.00423 -2.50531 D90 1.47401 -0.00006 -0.00136 -0.00270 -0.00406 1.46995 D91 2.25288 0.00005 0.01396 -0.00205 0.01191 2.26479 D92 -1.43257 0.00006 0.00467 0.00109 0.00576 -1.42681 D93 -2.07349 0.00012 0.01400 -0.00191 0.01209 -2.06140 D94 0.52424 0.00014 0.00470 0.00123 0.00594 0.53018 D95 0.27165 -0.00013 0.01391 -0.00286 0.01105 0.28271 D96 2.86939 -0.00011 0.00462 0.00028 0.00490 2.87429 D97 1.25532 0.00005 -0.00004 0.00100 0.00095 1.25627 D98 -0.86388 0.00003 -0.00055 0.00101 0.00045 -0.86343 D99 -2.92757 -0.00001 -0.00005 0.00043 0.00038 -2.92720 D100 -1.33196 0.00000 0.00967 -0.00230 0.00738 -1.32458 D101 2.83202 -0.00001 0.00916 -0.00229 0.00688 2.83890 D102 0.76833 -0.00006 0.00967 -0.00287 0.00681 0.77514 D103 -1.64311 0.00004 -0.00007 0.00136 0.00127 -1.64184 D104 2.43666 -0.00002 -0.00000 0.00200 0.00198 2.43865 D105 0.41048 0.00005 0.00026 0.00207 0.00232 0.41279 D106 0.94470 -0.00000 -0.00934 0.00429 -0.00504 0.93966 D107 -1.25871 -0.00006 -0.00927 0.00494 -0.00432 -1.26303 D108 2.99829 0.00001 -0.00901 0.00501 -0.00399 2.99430 D109 3.04939 0.00007 -0.00205 0.00364 0.00158 3.05097 D110 0.96683 0.00007 -0.00183 0.00357 0.00174 0.96857 D111 -1.15569 0.00011 -0.00216 0.00421 0.00205 -1.15364 D112 -1.04923 -0.00007 -0.00204 0.00193 -0.00012 -1.04935 D113 -3.13180 -0.00007 -0.00182 0.00186 0.00004 -3.13176 D114 1.02887 -0.00003 -0.00215 0.00250 0.00035 1.02922 D115 1.01583 -0.00002 -0.00274 0.00291 0.00017 1.01600 D116 -1.06673 -0.00001 -0.00252 0.00285 0.00033 -1.06641 D117 3.09393 0.00002 -0.00285 0.00348 0.00064 3.09457 D118 -3.01459 -0.00003 -0.00080 -0.00363 -0.00443 -3.01902 D119 1.18821 -0.00005 -0.00085 -0.00388 -0.00472 1.18349 D120 -0.93133 -0.00003 -0.00075 -0.00368 -0.00443 -0.93575 D121 1.06173 0.00004 -0.00125 -0.00223 -0.00348 1.05824 D122 -1.01865 0.00002 -0.00130 -0.00248 -0.00378 -1.02243 D123 -3.13819 0.00003 -0.00120 -0.00229 -0.00348 3.14151 D124 -1.00637 -0.00002 -0.00063 -0.00345 -0.00408 -1.01046 D125 -3.08675 -0.00004 -0.00068 -0.00370 -0.00438 -3.09113 D126 1.07689 -0.00002 -0.00058 -0.00350 -0.00408 1.07281 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.131896 0.001800 NO RMS Displacement 0.026198 0.001200 NO Predicted change in Energy=-6.852739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.337848 0.752105 1.519131 2 6 0 -6.127076 1.907895 0.927846 3 8 0 -6.114432 -0.195432 2.145147 4 8 0 -1.555579 -1.464909 -1.826754 5 6 0 -2.425100 -1.007701 -1.153228 6 7 0 -2.230181 0.134324 -0.379920 7 6 0 -3.203456 0.739212 0.399547 8 8 0 -2.973850 1.759722 0.976101 9 7 0 -4.432782 0.111730 0.493920 10 6 0 -4.692826 -1.010692 -0.280427 11 6 0 -3.770875 -1.557793 -1.065519 12 1 0 -4.654067 1.126752 2.255230 13 1 0 -5.450721 2.649082 0.525449 14 1 0 -6.710970 2.370663 1.716326 15 6 0 -0.964045 0.788765 -0.456889 16 6 0 -6.064372 -1.677705 -0.291122 17 1 0 -3.976775 -2.407098 -1.679044 18 1 0 -6.796797 1.579863 0.142691 19 1 0 -6.994012 -0.203727 1.796249 20 9 0 -7.050941 -0.790649 -0.297520 21 9 0 -6.241175 -2.483450 0.728411 22 9 0 -6.209124 -2.399063 -1.383122 23 6 0 0.116178 0.347216 0.269428 24 6 0 1.364401 0.957354 0.168979 25 6 0 1.480394 2.066086 -0.660198 26 6 0 0.400706 2.537112 -1.387091 27 6 0 -0.801943 1.881685 -1.283903 28 1 0 0.004033 -0.490602 0.929323 29 6 0 2.438734 0.336230 1.027631 30 17 0 2.963873 2.970842 -0.799965 31 1 0 0.486430 3.400282 -2.016419 32 9 0 -1.830720 2.314533 -1.985815 33 7 0 3.654965 0.113406 0.415007 34 8 0 2.198621 -0.023986 2.133303 35 1 0 3.882998 0.612136 -0.416462 36 16 0 4.999599 -0.459320 1.239430 37 7 0 5.994370 -0.610134 -0.048114 38 8 0 4.653973 -1.723860 1.786566 39 8 0 5.520005 0.565966 2.076790 40 6 0 7.324926 -0.004295 0.070223 41 6 0 5.845240 -1.840330 -0.864206 42 1 0 7.971917 -0.549911 0.746717 43 1 0 7.233155 1.010475 0.418450 44 1 0 7.771491 0.005932 -0.912729 45 6 0 6.808283 -2.948122 -0.438581 46 6 0 5.967764 -1.505397 -2.350113 47 1 0 4.838528 -2.191608 -0.691372 48 1 0 6.596646 -3.850875 -1.002095 49 1 0 6.694690 -3.172829 0.614371 50 1 0 7.841635 -2.677308 -0.630481 51 1 0 5.734787 -2.385314 -2.940297 52 1 0 6.969872 -1.190278 -2.619723 53 1 0 5.276357 -0.718203 -2.629764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2317111 0.0427128 0.0406793 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.6360304173 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.004130 0.000064 -0.000163 Ang= 0.47 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35122032 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.000067928 0.000009817 -0.000079258 2 6 -0.000002207 0.000016014 -0.000001727 3 8 -0.000053261 0.000020409 0.000048478 4 8 -0.000051870 0.000011808 -0.000021027 5 6 0.000011275 -0.000053309 -0.000043293 6 7 0.000030073 0.000030525 0.000124774 7 6 -0.000041961 -0.000042225 -0.000106678 8 8 0.000029168 -0.000034516 -0.000008851 9 7 -0.000012246 0.000016644 0.000094119 10 6 -0.000010458 -0.000000899 0.000030791 11 6 -0.000000657 0.000001153 -0.000008667 12 1 0.000027985 -0.000004877 -0.000001913 13 1 0.000000201 -0.000012378 -0.000002597 14 1 0.000014765 -0.000000645 -0.000000574 15 6 -0.000007700 -0.000005078 -0.000006656 16 6 0.000016360 -0.000054920 -0.000004157 17 1 0.000002099 -0.000010350 0.000019383 18 1 -0.000018794 -0.000002036 -0.000004198 19 1 -0.000005468 -0.000039665 0.000012149 20 9 0.000043531 0.000047211 -0.000017619 21 9 -0.000020894 -0.000034338 -0.000082130 22 9 -0.000026559 0.000057069 0.000044787 23 6 -0.000028707 0.000050531 -0.000048287 24 6 -0.000033464 -0.000016742 0.000007634 25 6 0.000055787 -0.000020949 0.000031243 26 6 -0.000002865 0.000060838 -0.000023707 27 6 0.000035943 -0.000039999 0.000026056 28 1 0.000007003 0.000004635 0.000008342 29 6 0.000064479 -0.000069305 -0.000023961 30 17 0.000001407 0.000008955 0.000004100 31 1 -0.000004942 -0.000001998 0.000006330 32 9 -0.000021988 0.000047041 0.000010558 33 7 -0.000192524 0.000009248 0.000040711 34 8 0.000012243 0.000005574 0.000030405 35 1 0.000113924 0.000022238 -0.000002920 36 16 0.000091905 0.000000578 0.000015261 37 7 -0.000057618 -0.000173343 -0.000178788 38 8 -0.000019562 0.000005983 -0.000036597 39 8 0.000047389 0.000081665 -0.000019106 40 6 0.000052305 0.000024350 0.000014829 41 6 -0.000113245 0.000062009 0.000138621 42 1 0.000026588 -0.000009864 0.000045182 43 1 0.000046225 0.000008008 0.000002695 44 1 -0.000001810 0.000036813 -0.000052977 45 6 -0.000047870 -0.000024124 -0.000000845 46 6 -0.000037715 -0.000023946 0.000001906 47 1 0.000009273 0.000036016 -0.000012636 48 1 -0.000006130 0.000011769 -0.000012449 49 1 0.000010280 0.000005103 0.000014832 50 1 -0.000014966 -0.000023130 0.000003792 51 1 -0.000007134 0.000009413 0.000029668 52 1 0.000013122 -0.000001826 0.000011359 53 1 0.000011361 -0.000000956 -0.000016389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192524 RMS 0.000045192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214275 RMS 0.000036259 Search for a local minimum. Step number 50 out of a maximum of 284 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 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -4.86D-06 DEPred=-6.85D-06 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 1.2216D+00 2.0284D-01 Trust test= 7.09D-01 RLast= 6.76D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 -1 ITU= 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00104 0.00180 0.00230 0.00246 0.00255 Eigenvalues --- 0.00305 0.00357 0.00452 0.00565 0.00630 Eigenvalues --- 0.00799 0.00901 0.01127 0.01173 0.01288 Eigenvalues --- 0.01324 0.01349 0.01450 0.01588 0.01618 Eigenvalues --- 0.01712 0.01788 0.01889 0.02028 0.02106 Eigenvalues --- 0.02269 0.02335 0.02488 0.02575 0.02891 Eigenvalues --- 0.03952 0.04286 0.04930 0.05168 0.05324 Eigenvalues --- 0.05334 0.05430 0.05565 0.05586 0.05613 Eigenvalues --- 0.05664 0.06040 0.06116 0.06267 0.06472 Eigenvalues --- 0.07202 0.07731 0.08578 0.11297 0.12114 Eigenvalues --- 0.12537 0.13069 0.15104 0.15435 0.15760 Eigenvalues --- 0.15890 0.15913 0.15951 0.15996 0.16007 Eigenvalues --- 0.16012 0.16027 0.16036 0.16056 0.16144 Eigenvalues --- 0.16169 0.16244 0.16655 0.17638 0.17691 Eigenvalues --- 0.18204 0.18230 0.19618 0.20583 0.21524 Eigenvalues --- 0.22436 0.22895 0.23066 0.23548 0.23705 Eigenvalues --- 0.24099 0.24361 0.24727 0.24830 0.24870 Eigenvalues --- 0.24992 0.25060 0.25115 0.25188 0.25712 Eigenvalues --- 0.26031 0.26796 0.27165 0.27718 0.28029 Eigenvalues --- 0.28223 0.28578 0.28961 0.29368 0.30415 Eigenvalues --- 0.31949 0.32220 0.32915 0.33129 0.33399 Eigenvalues --- 0.33640 0.33686 0.33741 0.33753 0.33805 Eigenvalues --- 0.33845 0.33863 0.33931 0.33991 0.34002 Eigenvalues --- 0.34112 0.34160 0.34418 0.34575 0.34863 Eigenvalues --- 0.35331 0.35862 0.36238 0.36992 0.37182 Eigenvalues --- 0.37800 0.38591 0.39270 0.39504 0.40408 Eigenvalues --- 0.41279 0.42111 0.42936 0.43344 0.44473 Eigenvalues --- 0.46041 0.48833 0.49892 0.50296 0.51310 Eigenvalues --- 0.54225 0.54802 0.55116 0.57319 0.57535 Eigenvalues --- 0.59017 0.62609 0.71519 0.72790 0.88778 Eigenvalues --- 0.89428 0.92845 1.03775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.34041570D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89320 0.33984 -0.08004 -0.51748 0.66434 RFO-DIIS coefs: 0.29920 -1.24049 0.51452 0.12691 0.00000 Iteration 1 RMS(Cart)= 0.00923460 RMS(Int)= 0.00002083 Iteration 2 RMS(Cart)= 0.00003056 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87111 -0.00001 -0.00004 0.00002 -0.00002 2.87109 R2 2.59987 0.00002 0.00002 -0.00000 0.00001 2.59988 R3 2.85360 0.00004 0.00020 -0.00018 0.00002 2.85362 R4 2.02629 0.00001 0.00003 0.00003 0.00006 2.02636 R5 2.04295 -0.00001 -0.00005 0.00003 -0.00003 2.04292 R6 2.04997 0.00001 -0.00000 0.00002 0.00002 2.04999 R7 2.04632 0.00000 0.00005 -0.00004 0.00001 2.04633 R8 1.78822 0.00004 0.00010 -0.00005 0.00005 1.78827 R9 2.25087 0.00004 -0.00001 0.00004 0.00003 2.25091 R10 2.63223 0.00004 0.00021 -0.00022 -0.00001 2.63222 R11 2.75239 0.00000 -0.00003 0.00002 -0.00001 2.75238 R12 2.61897 0.00008 0.00015 -0.00008 0.00008 2.61905 R13 2.69729 0.00007 0.00010 -0.00004 0.00007 2.69736 R14 2.25708 0.00002 -0.00004 0.00003 -0.00000 2.25707 R15 2.61431 -0.00001 0.00027 -0.00031 -0.00005 2.61426 R16 2.62330 -0.00003 0.00003 -0.00006 -0.00002 2.62327 R17 2.51105 -0.00003 -0.00007 0.00003 -0.00004 2.51101 R18 2.88216 -0.00003 -0.00008 0.00003 -0.00005 2.88212 R19 2.01779 0.00001 0.00003 -0.00000 0.00003 2.01781 R20 2.59752 0.00005 0.00014 -0.00001 0.00014 2.59766 R21 2.60803 0.00007 -0.00000 0.00005 0.00005 2.60808 R22 2.50717 0.00000 0.00002 -0.00004 -0.00002 2.50715 R23 2.47830 0.00009 0.00020 -0.00008 0.00012 2.47842 R24 2.48826 0.00005 0.00005 -0.00004 0.00001 2.48827 R25 2.63237 -0.00002 -0.00012 -0.00001 -0.00012 2.63224 R26 2.02648 -0.00001 -0.00002 0.00003 0.00001 2.02649 R27 2.62548 0.00003 -0.00000 0.00010 0.00010 2.62558 R28 2.85171 0.00000 -0.00009 0.00010 0.00001 2.85173 R29 2.61573 -0.00003 -0.00012 -0.00002 -0.00014 2.61559 R30 3.29421 0.00001 0.00002 -0.00002 -0.00000 3.29421 R31 2.59560 0.00004 0.00008 0.00006 0.00014 2.59574 R32 2.02515 0.00000 -0.00001 0.00002 0.00001 2.02516 R33 2.49159 -0.00002 -0.00012 0.00009 -0.00003 2.49156 R34 2.60767 0.00008 -0.00003 0.00030 0.00027 2.60794 R35 2.24386 -0.00003 -0.00001 -0.00003 -0.00005 2.24382 R36 1.88222 0.00003 0.00000 0.00006 0.00006 1.88228 R37 3.17098 0.00005 -0.00004 0.00020 0.00016 3.17114 R38 3.08789 -0.00000 0.00001 -0.00040 -0.00039 3.08750 R39 2.68439 0.00003 0.00001 0.00001 0.00002 2.68441 R40 2.68794 0.00008 -0.00007 0.00018 0.00010 2.68804 R41 2.77180 0.00008 0.00005 0.00011 0.00016 2.77196 R42 2.80395 0.00021 0.00022 -0.00011 0.00012 2.80407 R43 2.04749 -0.00005 0.00001 -0.00014 -0.00013 2.04736 R44 2.03481 0.00005 -0.00001 0.00019 0.00018 2.03498 R45 2.04031 -0.00001 0.00001 -0.00011 -0.00010 2.04021 R46 2.88814 0.00003 -0.00012 0.00023 0.00011 2.88825 R47 2.88770 0.00002 0.00012 -0.00016 -0.00005 2.88766 R48 2.04120 -0.00004 0.00000 -0.00003 -0.00003 2.04117 R49 2.05042 -0.00000 -0.00000 0.00001 0.00000 2.05042 R50 2.04589 -0.00001 0.00001 0.00000 0.00001 2.04590 R51 2.05101 -0.00002 -0.00004 0.00002 -0.00002 2.05099 R52 2.05003 0.00002 0.00005 -0.00004 0.00001 2.05004 R53 2.04947 -0.00000 0.00005 -0.00006 -0.00001 2.04946 R54 2.04922 -0.00000 -0.00004 0.00004 0.00000 2.04922 A1 1.99084 0.00001 -0.00035 0.00030 -0.00006 1.99078 A2 1.94951 0.00002 0.00004 -0.00004 0.00000 1.94951 A3 1.90988 -0.00002 0.00012 -0.00004 0.00008 1.90996 A4 1.93389 -0.00006 -0.00006 -0.00028 -0.00033 1.93356 A5 1.86317 0.00002 -0.00003 0.00020 0.00017 1.86334 A6 1.80496 0.00003 0.00035 -0.00016 0.00019 1.80515 A7 1.91923 0.00001 0.00024 -0.00015 0.00009 1.91932 A8 1.89784 0.00001 -0.00007 0.00009 0.00002 1.89786 A9 1.95304 -0.00003 -0.00028 0.00012 -0.00016 1.95288 A10 1.89106 -0.00001 0.00017 -0.00015 0.00001 1.89108 A11 1.90153 0.00001 0.00003 -0.00001 0.00002 1.90155 A12 1.90006 0.00001 -0.00007 0.00009 0.00002 1.90008 A13 1.94222 0.00003 0.00008 -0.00011 -0.00003 1.94219 A14 2.12526 0.00001 -0.00000 -0.00006 -0.00006 2.12520 A15 2.16952 -0.00003 -0.00010 0.00013 0.00004 2.16956 A16 1.98834 0.00002 0.00011 -0.00008 0.00002 1.98836 A17 2.17951 -0.00004 -0.00011 0.00017 0.00004 2.17955 A18 2.06021 -0.00000 0.00005 -0.00018 -0.00013 2.06008 A19 2.04111 0.00005 0.00021 0.00003 0.00023 2.04134 A20 2.10529 0.00005 -0.00015 0.00039 0.00025 2.10554 A21 2.05380 -0.00001 0.00010 -0.00011 -0.00002 2.05378 A22 2.12402 -0.00004 0.00004 -0.00028 -0.00023 2.12379 A23 1.96770 0.00007 -0.00005 -0.00005 -0.00008 1.96762 A24 2.22600 -0.00008 0.00005 -0.00011 -0.00004 2.22596 A25 2.08879 0.00002 -0.00011 0.00014 0.00004 2.08883 A26 2.13235 0.00002 0.00012 -0.00010 0.00001 2.13237 A27 2.12466 -0.00005 0.00005 -0.00008 -0.00002 2.12464 A28 2.02610 0.00003 -0.00019 0.00018 0.00000 2.02610 A29 2.11900 -0.00001 -0.00000 -0.00003 -0.00004 2.11896 A30 2.03083 0.00001 0.00007 -0.00002 0.00006 2.03089 A31 2.13315 -0.00001 -0.00008 0.00005 -0.00002 2.13313 A32 2.11921 -0.00000 0.00001 0.00012 0.00013 2.11934 A33 2.09393 0.00003 0.00011 -0.00020 -0.00009 2.09384 A34 2.06999 -0.00003 -0.00012 0.00008 -0.00004 2.06995 A35 1.95663 -0.00010 -0.00041 0.00026 -0.00015 1.95649 A36 1.96544 0.00001 -0.00009 0.00024 0.00014 1.96558 A37 1.92225 -0.00007 -0.00028 0.00005 -0.00023 1.92203 A38 1.89049 0.00005 0.00013 0.00002 0.00015 1.89065 A39 1.85515 0.00007 0.00043 -0.00040 0.00003 1.85518 A40 1.86849 0.00006 0.00029 -0.00024 0.00006 1.86854 A41 2.12398 0.00001 0.00009 -0.00008 0.00001 2.12399 A42 2.08742 -0.00001 -0.00007 0.00001 -0.00006 2.08736 A43 2.07178 -0.00000 -0.00002 0.00007 0.00005 2.07183 A44 2.05713 0.00001 0.00003 0.00001 0.00003 2.05716 A45 2.00052 -0.00003 0.00018 -0.00010 0.00008 2.00061 A46 2.22511 0.00002 -0.00022 0.00010 -0.00012 2.22499 A47 2.11747 0.00000 -0.00007 0.00009 0.00002 2.11749 A48 2.13304 0.00001 -0.00005 -0.00003 -0.00009 2.13295 A49 2.03205 -0.00001 0.00012 -0.00004 0.00008 2.03213 A50 2.07275 0.00001 0.00011 -0.00011 -0.00000 2.07275 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0.00044 0.00045 0.00080 2.03692 A70 2.06917 0.00007 0.00005 0.00102 0.00097 2.07014 A71 1.96498 -0.00001 0.00001 -0.00008 -0.00006 1.96492 A72 1.91563 -0.00001 0.00013 0.00012 0.00026 1.91588 A73 1.88142 0.00008 -0.00013 0.00025 0.00012 1.88154 A74 1.90028 -0.00000 -0.00001 -0.00001 -0.00002 1.90026 A75 1.90310 -0.00004 0.00011 -0.00034 -0.00023 1.90287 A76 1.89732 -0.00002 -0.00011 0.00005 -0.00007 1.89725 A77 1.96541 0.00005 -0.00011 0.00015 0.00005 1.96546 A78 1.92307 -0.00003 0.00043 -0.00038 0.00004 1.92311 A79 1.84969 -0.00002 0.00046 -0.00091 -0.00045 1.84925 A80 1.95967 0.00001 -0.00037 0.00093 0.00055 1.96022 A81 1.88283 -0.00002 -0.00037 0.00024 -0.00013 1.88270 A82 1.87716 0.00000 -0.00000 -0.00013 -0.00014 1.87703 A83 1.91296 0.00003 -0.00012 0.00042 0.00029 1.91325 A84 1.93391 -0.00002 0.00008 -0.00036 -0.00028 1.93362 A85 1.94963 0.00001 -0.00009 0.00016 0.00007 1.94970 A86 1.88805 -0.00000 0.00006 -0.00004 0.00002 1.88808 A87 1.87704 -0.00002 0.00004 -0.00001 0.00002 1.87706 A88 1.90038 0.00000 0.00005 -0.00017 -0.00012 1.90026 A89 1.91135 0.00005 0.00013 0.00005 0.00018 1.91154 A90 1.96005 0.00001 -0.00007 0.00016 0.00009 1.96015 A91 1.93773 -0.00004 -0.00003 -0.00017 -0.00020 1.93752 A92 1.87430 -0.00002 0.00003 0.00006 0.00009 1.87439 A93 1.88765 -0.00000 -0.00001 0.00002 0.00001 1.88766 A94 1.89031 -0.00000 -0.00006 -0.00012 -0.00017 1.89014 D1 3.06165 0.00003 0.00038 0.00006 0.00045 3.06210 D2 0.99371 0.00003 0.00008 0.00028 0.00036 0.99407 D3 -1.10576 0.00003 0.00039 0.00003 0.00042 -1.10533 D4 -1.01177 -0.00003 0.00005 -0.00011 -0.00006 -1.01183 D5 -3.07971 -0.00003 -0.00025 0.00011 -0.00014 -3.07985 D6 1.10401 -0.00003 0.00006 -0.00014 -0.00008 1.10393 D7 0.97618 0.00001 0.00057 -0.00035 0.00021 0.97639 D8 -1.09176 0.00000 0.00027 -0.00014 0.00013 -1.09163 D9 3.09196 0.00000 0.00058 -0.00039 0.00019 3.09215 D10 0.44577 -0.00001 -0.00180 0.00050 -0.00129 0.44448 D11 -1.77210 0.00001 -0.00152 0.00055 -0.00096 -1.77306 D12 2.55743 -0.00001 -0.00188 0.00077 -0.00111 2.55632 D13 1.50900 0.00000 0.00052 -0.00033 0.00019 1.50919 D14 -1.67333 -0.00001 -0.00127 -0.00078 -0.00205 -1.67538 D15 -2.53376 -0.00002 0.00004 -0.00019 -0.00016 -2.53391 D16 0.56709 -0.00003 -0.00175 -0.00064 -0.00239 0.56470 D17 -0.54312 -0.00000 0.00016 -0.00017 -0.00001 -0.54313 D18 2.55772 -0.00001 -0.00163 -0.00062 -0.00225 2.55548 D19 3.11218 0.00004 0.00228 0.00058 0.00286 3.11504 D20 0.04674 0.00001 0.00031 0.00021 0.00053 0.04727 D21 -0.01753 0.00004 0.00185 0.00137 0.00321 -0.01432 D22 -3.08297 0.00001 -0.00012 0.00099 0.00088 -3.08209 D23 3.12568 -0.00001 -0.00114 -0.00023 -0.00136 3.12432 D24 -0.03681 -0.00001 -0.00151 -0.00024 -0.00174 -0.03855 D25 -0.02814 -0.00002 -0.00070 -0.00103 -0.00173 -0.02987 D26 3.09256 -0.00002 -0.00106 -0.00104 -0.00211 3.09045 D27 -3.06945 -0.00002 -0.00188 -0.00060 -0.00249 -3.07194 D28 0.08481 -0.00004 -0.00187 -0.00082 -0.00269 0.08211 D29 -0.00326 0.00000 0.00005 -0.00024 -0.00019 -0.00345 D30 -3.13219 -0.00001 0.00006 -0.00046 -0.00040 -3.13258 D31 -1.43076 -0.00001 -0.00625 -0.00005 -0.00630 -1.43706 D32 1.69954 -0.00001 -0.00628 -0.00007 -0.00634 1.69320 D33 1.78091 -0.00003 -0.00804 -0.00040 -0.00844 1.77247 D34 -1.37198 -0.00004 -0.00806 -0.00042 -0.00848 -1.38046 D35 2.99760 0.00001 -0.00094 -0.00058 -0.00153 2.99607 D36 -0.10681 0.00002 0.00067 -0.00016 0.00051 -0.10630 D37 -0.13118 -0.00001 -0.00094 -0.00080 -0.00174 -0.13292 D38 3.04760 -0.00000 0.00067 -0.00038 0.00030 3.04789 D39 -3.03186 0.00001 0.00228 0.00094 0.00321 -3.02865 D40 0.12346 0.00000 0.00252 0.00101 0.00353 0.12699 D41 0.06648 0.00000 0.00038 0.00045 0.00084 0.06732 D42 -3.06139 -0.00000 0.00063 0.00053 0.00116 -3.06023 D43 0.00387 -0.00000 -0.00035 0.00019 -0.00017 0.00370 D44 -3.11559 -0.00000 0.00003 0.00020 0.00023 -3.11536 D45 3.13247 0.00001 -0.00058 0.00012 -0.00047 3.13200 D46 0.01301 0.00000 -0.00020 0.00013 -0.00007 0.01293 D47 0.71197 -0.00000 -0.00166 -0.00026 -0.00192 0.71005 D48 -1.42527 0.00000 -0.00145 -0.00067 -0.00212 -1.42740 D49 2.77371 -0.00002 -0.00157 -0.00056 -0.00213 2.77159 D50 -2.41669 -0.00001 -0.00144 -0.00019 -0.00162 -2.41831 D51 1.72925 -0.00000 -0.00123 -0.00059 -0.00182 1.72743 D52 -0.35495 -0.00003 -0.00134 -0.00049 -0.00183 -0.35677 D53 3.10820 0.00000 0.00008 0.00016 0.00024 3.10844 D54 -0.02870 -0.00000 -0.00029 0.00032 0.00003 -0.02867 D55 -0.02224 0.00001 0.00010 0.00018 0.00027 -0.02197 D56 3.12404 0.00000 -0.00027 0.00034 0.00007 3.12411 D57 -3.13986 -0.00000 0.00006 -0.00002 0.00003 -3.13982 D58 0.01083 -0.00002 -0.00007 -0.00041 -0.00047 0.01036 D59 -0.00925 -0.00001 0.00004 -0.00004 -0.00000 -0.00925 D60 3.14144 -0.00003 -0.00009 -0.00042 -0.00051 3.14093 D61 0.03785 -0.00000 -0.00015 -0.00006 -0.00021 0.03764 D62 -3.13274 -0.00000 -0.00051 0.00026 -0.00026 -3.13300 D63 -3.10839 0.00000 0.00022 -0.00022 -0.00000 -3.10839 D64 0.00420 0.00000 -0.00015 0.00010 -0.00005 0.00415 D65 -0.02300 -0.00001 0.00007 -0.00020 -0.00013 -0.02313 D66 3.07932 0.00000 -0.00002 0.00018 0.00016 3.07947 D67 -3.13136 -0.00001 0.00048 -0.00056 -0.00008 -3.13144 D68 -0.02904 0.00001 0.00039 -0.00019 0.00020 -0.02884 D69 2.33964 -0.00001 -0.00157 0.00005 -0.00152 2.33812 D70 -0.70745 -0.00000 -0.00103 -0.00028 -0.00131 -0.70876 D71 -0.83427 -0.00001 -0.00197 0.00040 -0.00157 -0.83584 D72 2.40182 -0.00001 -0.00143 0.00008 -0.00135 2.40047 D73 -0.00674 0.00001 0.00005 0.00033 0.00038 -0.00636 D74 3.12684 0.00002 0.00017 0.00029 0.00046 3.12730 D75 -3.11123 -0.00000 0.00014 -0.00002 0.00012 -3.11111 D76 0.02235 0.00000 0.00026 -0.00007 0.00019 0.02255 D77 0.02345 -0.00000 -0.00011 -0.00021 -0.00032 0.02313 D78 -3.12723 0.00002 0.00001 0.00017 0.00019 -3.12704 D79 -3.11024 -0.00001 -0.00023 -0.00017 -0.00039 -3.11064 D80 0.02226 0.00001 -0.00010 0.00021 0.00011 0.02237 D81 0.34647 0.00003 0.00097 0.00112 0.00210 0.34857 D82 3.05819 -0.00001 0.00035 -0.00125 -0.00091 3.05728 D83 -2.89185 0.00002 0.00042 0.00144 0.00187 -2.88998 D84 -0.18013 -0.00002 -0.00020 -0.00092 -0.00114 -0.18127 D85 3.06059 0.00002 0.00039 -0.00080 -0.00041 3.06018 D86 1.04294 0.00002 0.00002 -0.00038 -0.00036 1.04258 D87 -1.26499 -0.00003 -0.00015 -0.00038 -0.00053 -1.26552 D88 -0.48766 -0.00003 -0.00028 -0.00304 -0.00333 -0.49098 D89 -2.50531 -0.00003 -0.00065 -0.00262 -0.00328 -2.50858 D90 1.46995 -0.00007 -0.00083 -0.00263 -0.00345 1.46650 D91 2.26479 -0.00004 -0.00131 -0.00032 -0.00163 2.26316 D92 -1.42681 0.00002 -0.00065 0.00189 0.00124 -1.42557 D93 -2.06140 -0.00001 -0.00136 -0.00031 -0.00168 -2.06308 D94 0.53018 0.00006 -0.00070 0.00189 0.00119 0.53137 D95 0.28271 -0.00004 -0.00086 -0.00085 -0.00172 0.28099 D96 2.87429 0.00002 -0.00020 0.00135 0.00116 2.87544 D97 1.25627 0.00003 -0.00499 0.00050 -0.00448 1.25178 D98 -0.86343 0.00005 -0.00508 0.00047 -0.00460 -0.86802 D99 -2.92720 0.00003 -0.00493 0.00020 -0.00473 -2.93192 D100 -1.32458 -0.00007 -0.00580 -0.00155 -0.00735 -1.33193 D101 2.83890 -0.00005 -0.00588 -0.00157 -0.00746 2.83145 D102 0.77514 -0.00007 -0.00574 -0.00185 -0.00759 0.76754 D103 -1.64184 0.00002 -0.00188 0.00067 -0.00121 -1.64305 D104 2.43865 -0.00001 -0.00164 -0.00037 -0.00201 2.43664 D105 0.41279 0.00001 -0.00210 0.00048 -0.00162 0.41117 D106 0.93966 -0.00000 -0.00115 0.00244 0.00130 0.94096 D107 -1.26303 -0.00003 -0.00091 0.00140 0.00050 -1.26254 D108 2.99430 -0.00001 -0.00137 0.00225 0.00088 2.99518 D109 3.05097 -0.00001 0.00093 -0.00140 -0.00048 3.05050 D110 0.96857 -0.00001 0.00088 -0.00140 -0.00052 0.96805 D111 -1.15364 -0.00001 0.00083 -0.00105 -0.00021 -1.15386 D112 -1.04935 0.00000 0.00112 -0.00106 0.00006 -1.04929 D113 -3.13176 -0.00000 0.00107 -0.00106 0.00001 -3.13174 D114 1.02922 0.00000 0.00102 -0.00070 0.00032 1.02954 D115 1.01600 -0.00000 0.00066 -0.00053 0.00013 1.01613 D116 -1.06641 -0.00000 0.00061 -0.00053 0.00009 -1.06632 D117 3.09457 -0.00000 0.00056 -0.00017 0.00039 3.09496 D118 -3.01902 0.00003 -0.00098 0.00088 -0.00010 -3.01912 D119 1.18349 0.00002 -0.00107 0.00067 -0.00040 1.18309 D120 -0.93575 0.00004 -0.00092 0.00083 -0.00010 -0.93585 D121 1.05824 -0.00002 -0.00089 0.00027 -0.00062 1.05762 D122 -1.02243 -0.00004 -0.00098 0.00006 -0.00092 -1.02335 D123 3.14151 -0.00002 -0.00083 0.00022 -0.00061 3.14090 D124 -1.01046 -0.00000 -0.00022 -0.00047 -0.00069 -1.01114 D125 -3.09113 -0.00002 -0.00031 -0.00068 -0.00099 -3.09212 D126 1.07281 0.00000 -0.00016 -0.00052 -0.00069 1.07213 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.048895 0.001800 NO RMS Displacement 0.009239 0.001200 NO Predicted change in Energy=-1.582543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.330780 0.743130 1.530907 2 6 0 -6.121229 1.904056 0.951462 3 8 0 -6.105924 -0.208706 2.152185 4 8 0 -1.559895 -1.457995 -1.837655 5 6 0 -2.427781 -1.002768 -1.160656 6 7 0 -2.230350 0.135921 -0.383085 7 6 0 -3.200715 0.736722 0.403213 8 8 0 -2.968773 1.753463 0.985462 9 7 0 -4.430278 0.109725 0.497364 10 6 0 -4.693504 -1.007890 -0.282818 11 6 0 -3.774020 -1.551714 -1.073031 12 1 0 -4.643950 1.111486 2.267391 13 1 0 -5.445846 2.647740 0.552092 14 1 0 -6.701757 2.361285 1.745649 15 6 0 -0.963888 0.789764 -0.460399 16 6 0 -6.066067 -1.672732 -0.294633 17 1 0 -3.982489 -2.397102 -1.691105 18 1 0 -6.794183 1.582420 0.166420 19 1 0 -6.987042 -0.212831 1.807047 20 9 0 -7.051160 -0.784035 -0.291738 21 9 0 -6.241368 -2.485984 0.719262 22 9 0 -6.214760 -2.385502 -1.391738 23 6 0 0.115955 0.348990 0.267091 24 6 0 1.364277 0.958747 0.166455 25 6 0 1.480987 2.066232 -0.664373 26 6 0 0.401942 2.536248 -1.392733 27 6 0 -0.801043 1.881362 -1.289053 28 1 0 0.003228 -0.487807 0.928191 29 6 0 2.438071 0.338891 1.026708 30 17 0 2.964849 2.970272 -0.804682 31 1 0 0.488274 3.398194 -2.023661 32 9 0 -1.829103 2.313240 -1.992586 33 7 0 3.654108 0.113306 0.414387 34 8 0 2.197647 -0.018328 2.133259 35 1 0 3.882627 0.611278 -0.417440 36 16 0 4.998747 -0.457310 1.240434 37 7 0 5.993031 -0.613831 -0.046544 38 8 0 4.652296 -1.719545 1.792369 39 8 0 5.520422 0.570809 2.073616 40 6 0 7.323275 -0.006538 0.068856 41 6 0 5.842555 -1.845976 -0.859553 42 1 0 7.969111 -0.545995 0.751256 43 1 0 7.230846 1.011379 0.407888 44 1 0 7.771790 -0.004998 -0.913205 45 6 0 6.805225 -2.953408 -0.431934 46 6 0 5.963090 -1.514645 -2.346404 47 1 0 4.835824 -2.196063 -0.684524 48 1 0 6.592515 -3.857672 -0.992618 49 1 0 6.692394 -3.174927 0.621781 50 1 0 7.838611 -2.683885 -0.625401 51 1 0 5.729275 -2.395865 -2.934319 52 1 0 6.964748 -1.199966 -2.618170 53 1 0 5.271298 -0.728056 -2.626808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314807 0.0427169 0.0407037 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.5932366902 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000218 -0.000088 0.000126 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35122283 A.U. after 10 cycles NFock= 10 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 0.000039142 -0.000002305 -0.000038544 2 6 -0.000002832 0.000002437 -0.000002301 3 8 -0.000031087 -0.000010989 0.000040539 4 8 -0.000014000 -0.000001350 -0.000005738 5 6 -0.000008087 -0.000025257 -0.000025398 6 7 0.000042865 0.000014221 0.000043881 7 6 -0.000032912 -0.000019484 -0.000012134 8 8 0.000009759 0.000044664 0.000001115 9 7 -0.000021021 0.000040289 0.000047563 10 6 -0.000001228 -0.000021516 -0.000025554 11 6 -0.000010649 0.000010852 -0.000000298 12 1 0.000015328 -0.000010736 0.000007430 13 1 -0.000001444 -0.000007762 -0.000007253 14 1 0.000013370 0.000001460 -0.000000247 15 6 0.000024551 0.000018816 -0.000001080 16 6 0.000034145 -0.000029872 -0.000000853 17 1 0.000004671 -0.000006917 0.000010476 18 1 -0.000009430 0.000000884 -0.000003834 19 1 -0.000010334 -0.000019197 -0.000002814 20 9 0.000014138 0.000016940 -0.000040344 21 9 0.000002831 -0.000010143 -0.000006679 22 9 -0.000047415 0.000013617 0.000038625 23 6 -0.000004622 0.000007498 -0.000013894 24 6 -0.000010886 0.000011726 0.000017875 25 6 0.000014884 -0.000009960 -0.000002357 26 6 0.000002557 0.000004150 0.000003198 27 6 -0.000032745 -0.000005712 -0.000015734 28 1 0.000007741 0.000001422 0.000004722 29 6 0.000044890 -0.000043785 -0.000043592 30 17 -0.000003347 0.000006116 -0.000004991 31 1 -0.000000291 -0.000001392 -0.000001573 32 9 0.000010949 -0.000006751 0.000000078 33 7 -0.000122055 -0.000005236 0.000027246 34 8 0.000005449 0.000008783 0.000036598 35 1 0.000084700 0.000015785 -0.000002257 36 16 0.000030901 -0.000024970 0.000010715 37 7 0.000007254 -0.000049690 -0.000119909 38 8 0.000014378 0.000010682 -0.000026818 39 8 -0.000004690 0.000030143 0.000013442 40 6 0.000018287 0.000015283 0.000028125 41 6 -0.000046091 -0.000023000 0.000062496 42 1 -0.000001393 0.000001778 0.000003943 43 1 -0.000007323 -0.000011538 -0.000004715 44 1 -0.000011961 0.000029267 -0.000007320 45 6 0.000029410 -0.000004717 -0.000000153 46 6 -0.000021453 0.000002885 -0.000003418 47 1 -0.000015613 0.000020059 -0.000010343 48 1 0.000007094 0.000007918 0.000007767 49 1 0.000001818 0.000001356 0.000014813 50 1 0.000000806 0.000002032 0.000005144 51 1 -0.000006818 0.000010333 0.000015897 52 1 -0.000003230 0.000008361 0.000001128 53 1 0.000001039 -0.000007481 -0.000012670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122055 RMS 0.000024806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107089 RMS 0.000019610 Search for a local minimum. Step number 51 out of a maximum of 284 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -2.52D-06 DEPred=-1.58D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.2216D+00 7.6996D-02 Trust test= 1.59D+00 RLast= 2.57D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 ITU= -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00126 0.00190 0.00230 0.00242 0.00264 Eigenvalues --- 0.00291 0.00313 0.00445 0.00508 0.00583 Eigenvalues --- 0.00791 0.00887 0.00959 0.01137 0.01184 Eigenvalues --- 0.01327 0.01366 0.01376 0.01571 0.01600 Eigenvalues --- 0.01712 0.01796 0.01901 0.02032 0.02106 Eigenvalues --- 0.02267 0.02348 0.02495 0.02573 0.02898 Eigenvalues --- 0.03996 0.04291 0.04907 0.05185 0.05319 Eigenvalues --- 0.05335 0.05429 0.05542 0.05584 0.05612 Eigenvalues --- 0.05649 0.06019 0.06140 0.06264 0.06428 Eigenvalues --- 0.07214 0.07714 0.08574 0.11333 0.12190 Eigenvalues --- 0.12511 0.13096 0.15080 0.15483 0.15769 Eigenvalues --- 0.15875 0.15914 0.15958 0.15992 0.16006 Eigenvalues --- 0.16008 0.16018 0.16036 0.16052 0.16089 Eigenvalues --- 0.16166 0.16229 0.16601 0.17619 0.17687 Eigenvalues --- 0.18187 0.18227 0.19677 0.20462 0.21718 Eigenvalues --- 0.22651 0.23020 0.23151 0.23554 0.23705 Eigenvalues --- 0.24097 0.24271 0.24733 0.24862 0.24949 Eigenvalues --- 0.25005 0.25080 0.25140 0.25204 0.25693 Eigenvalues --- 0.26216 0.26628 0.27200 0.27760 0.28039 Eigenvalues --- 0.28530 0.28602 0.29004 0.29258 0.30447 Eigenvalues --- 0.31936 0.32417 0.32946 0.33235 0.33448 Eigenvalues --- 0.33638 0.33682 0.33742 0.33758 0.33821 Eigenvalues --- 0.33844 0.33868 0.33922 0.33977 0.34040 Eigenvalues --- 0.34113 0.34144 0.34345 0.34542 0.34912 Eigenvalues --- 0.35323 0.35927 0.36292 0.36997 0.37232 Eigenvalues --- 0.37910 0.38597 0.39220 0.39520 0.40272 Eigenvalues --- 0.41481 0.42042 0.42826 0.43385 0.44405 Eigenvalues --- 0.45786 0.48761 0.49916 0.50345 0.51798 Eigenvalues --- 0.54063 0.54767 0.55121 0.57258 0.57533 Eigenvalues --- 0.59015 0.62657 0.71309 0.72540 0.88735 Eigenvalues --- 0.89469 0.92781 1.02617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.06005803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67233 -0.27786 -0.25768 -0.09804 -0.12871 RFO-DIIS coefs: -0.11409 0.81044 -0.59986 -0.29903 0.29249 Iteration 1 RMS(Cart)= 0.00481397 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87109 -0.00001 0.00000 -0.00006 -0.00006 2.87102 R2 2.59988 0.00003 0.00001 0.00004 0.00005 2.59994 R3 2.85362 0.00004 -0.00002 0.00018 0.00016 2.85378 R4 2.02636 -0.00000 0.00006 -0.00003 0.00003 2.02639 R5 2.04292 -0.00001 -0.00003 -0.00003 -0.00005 2.04287 R6 2.04999 0.00001 0.00002 0.00001 0.00003 2.05001 R7 2.04633 0.00000 0.00002 -0.00002 0.00000 2.04633 R8 1.78827 0.00001 0.00002 0.00003 0.00005 1.78832 R9 2.25091 0.00001 0.00002 -0.00001 0.00001 2.25092 R10 2.63222 0.00003 0.00007 -0.00001 0.00006 2.63229 R11 2.75238 0.00000 -0.00002 0.00002 -0.00000 2.75237 R12 2.61905 -0.00001 0.00019 -0.00018 0.00000 2.61905 R13 2.69736 0.00003 -0.00008 0.00016 0.00008 2.69744 R14 2.25707 0.00002 -0.00002 0.00003 0.00001 2.25709 R15 2.61426 0.00003 -0.00006 0.00008 0.00002 2.61428 R16 2.62327 -0.00002 -0.00013 0.00015 0.00002 2.62329 R17 2.51101 -0.00000 -0.00003 -0.00001 -0.00004 2.51097 R18 2.88212 0.00001 0.00009 -0.00004 0.00005 2.88217 R19 2.01781 0.00000 0.00001 0.00002 0.00003 2.01784 R20 2.59766 0.00001 0.00020 -0.00007 0.00013 2.59779 R21 2.60808 -0.00002 0.00012 -0.00021 -0.00009 2.60799 R22 2.50715 -0.00001 -0.00006 -0.00001 -0.00007 2.50708 R23 2.47842 0.00001 0.00003 0.00001 0.00004 2.47846 R24 2.48827 0.00006 -0.00012 0.00024 0.00012 2.48839 R25 2.63224 -0.00000 -0.00019 0.00005 -0.00014 2.63210 R26 2.02649 -0.00001 -0.00001 -0.00000 -0.00001 2.02648 R27 2.62558 -0.00001 -0.00001 0.00001 -0.00000 2.62558 R28 2.85173 -0.00000 -0.00002 -0.00002 -0.00004 2.85169 R29 2.61559 -0.00000 -0.00013 0.00002 -0.00011 2.61548 R30 3.29421 0.00001 -0.00005 0.00003 -0.00002 3.29419 R31 2.59574 0.00001 0.00014 -0.00003 0.00011 2.59585 R32 2.02516 -0.00000 0.00001 -0.00000 0.00001 2.02517 R33 2.49156 0.00001 -0.00008 0.00005 -0.00003 2.49154 R34 2.60794 0.00005 0.00027 0.00007 0.00035 2.60829 R35 2.24382 -0.00003 -0.00005 -0.00007 -0.00012 2.24370 R36 1.88228 0.00002 0.00004 0.00006 0.00010 1.88238 R37 3.17114 0.00003 0.00011 0.00004 0.00015 3.17130 R38 3.08750 0.00002 -0.00043 0.00011 -0.00031 3.08719 R39 2.68441 -0.00000 -0.00010 0.00008 -0.00001 2.68439 R40 2.68804 0.00000 0.00006 -0.00000 0.00005 2.68809 R41 2.77196 0.00003 -0.00006 0.00018 0.00012 2.77208 R42 2.80407 0.00007 -0.00002 0.00015 0.00013 2.80420 R43 2.04736 -0.00000 -0.00001 -0.00004 -0.00005 2.04731 R44 2.03498 -0.00001 0.00021 -0.00020 0.00001 2.03500 R45 2.04021 0.00002 -0.00008 0.00011 0.00003 2.04024 R46 2.88825 -0.00004 0.00026 -0.00044 -0.00018 2.88807 R47 2.88766 0.00001 -0.00011 0.00009 -0.00002 2.88764 R48 2.04117 -0.00002 0.00002 -0.00008 -0.00006 2.04111 R49 2.05042 -0.00001 0.00002 -0.00004 -0.00002 2.05040 R50 2.04590 -0.00001 -0.00002 0.00001 -0.00001 2.04589 R51 2.05099 0.00000 0.00001 -0.00002 -0.00000 2.05099 R52 2.05004 0.00001 -0.00002 0.00005 0.00003 2.05007 R53 2.04946 0.00001 0.00004 -0.00001 0.00002 2.04948 R54 2.04922 -0.00001 0.00006 -0.00008 -0.00002 2.04920 A1 1.99078 0.00001 -0.00005 -0.00004 -0.00010 1.99068 A2 1.94951 0.00002 -0.00001 0.00004 0.00004 1.94955 A3 1.90996 -0.00002 0.00014 -0.00014 0.00001 1.90997 A4 1.93356 -0.00004 -0.00039 0.00002 -0.00037 1.93319 A5 1.86334 0.00002 0.00022 -0.00009 0.00013 1.86346 A6 1.80515 0.00002 0.00013 0.00022 0.00035 1.80550 A7 1.91932 -0.00000 0.00016 -0.00013 0.00003 1.91935 A8 1.89786 0.00001 -0.00002 0.00008 0.00006 1.89792 A9 1.95288 -0.00001 -0.00019 0.00001 -0.00018 1.95270 A10 1.89108 -0.00001 0.00006 -0.00006 -0.00000 1.89107 A11 1.90155 0.00001 -0.00001 0.00006 0.00005 1.90159 A12 1.90008 0.00000 0.00001 0.00004 0.00006 1.90014 A13 1.94219 0.00003 -0.00012 0.00025 0.00013 1.94232 A14 2.12520 0.00000 0.00004 -0.00003 0.00002 2.12522 A15 2.16956 -0.00002 -0.00005 -0.00002 -0.00006 2.16949 A16 1.98836 0.00001 0.00001 0.00005 0.00004 1.98840 A17 2.17955 -0.00001 -0.00003 0.00002 -0.00003 2.17952 A18 2.06008 0.00002 0.00033 -0.00007 0.00025 2.06033 A19 2.04134 -0.00001 -0.00003 0.00000 -0.00003 2.04131 A20 2.10554 -0.00004 0.00017 -0.00032 -0.00014 2.10540 A21 2.05378 -0.00001 0.00007 -0.00000 0.00006 2.05385 A22 2.12379 0.00005 -0.00024 0.00032 0.00008 2.12387 A23 1.96762 0.00010 -0.00009 0.00024 0.00015 1.96777 A24 2.22596 -0.00011 -0.00011 -0.00018 -0.00028 2.22567 A25 2.08883 0.00001 0.00009 -0.00006 0.00003 2.08886 A26 2.13237 0.00000 -0.00005 0.00000 -0.00005 2.13232 A27 2.12464 -0.00004 -0.00012 0.00021 0.00009 2.12473 A28 2.02610 0.00003 0.00015 -0.00021 -0.00005 2.02605 A29 2.11896 -0.00001 0.00006 -0.00005 -0.00000 2.11896 A30 2.03089 0.00001 -0.00007 0.00011 0.00004 2.03093 A31 2.13313 -0.00000 -0.00000 -0.00006 -0.00006 2.13307 A32 2.11934 0.00002 0.00003 0.00008 0.00010 2.11944 A33 2.09384 -0.00001 0.00004 -0.00008 -0.00004 2.09379 A34 2.06995 -0.00000 -0.00006 0.00000 -0.00006 2.06989 A35 1.95649 -0.00005 0.00004 -0.00019 -0.00015 1.95633 A36 1.96558 0.00001 0.00026 -0.00009 0.00017 1.96574 A37 1.92203 -0.00001 -0.00004 -0.00012 -0.00016 1.92187 A38 1.89065 -0.00000 0.00012 -0.00012 0.00000 1.89065 A39 1.85518 0.00004 -0.00017 0.00033 0.00016 1.85534 A40 1.86854 0.00001 -0.00023 0.00023 -0.00001 1.86854 A41 2.12399 -0.00000 -0.00005 0.00002 -0.00003 2.12396 A42 2.08736 -0.00000 -0.00002 -0.00003 -0.00005 2.08731 A43 2.07183 0.00000 0.00007 0.00001 0.00008 2.07191 A44 2.05716 0.00000 0.00016 -0.00007 0.00009 2.05725 A45 2.00061 -0.00001 0.00041 -0.00020 0.00021 2.00082 A46 2.22499 0.00000 -0.00058 0.00027 -0.00031 2.22468 A47 2.11749 -0.00000 -0.00004 0.00000 -0.00004 2.11745 A48 2.13295 -0.00001 -0.00030 0.00011 -0.00019 2.13276 A49 2.03213 0.00001 0.00034 -0.00011 0.00023 2.03237 A50 2.07275 -0.00000 0.00003 -0.00004 -0.00001 2.07274 A51 2.11780 0.00000 0.00010 -0.00003 0.00006 2.11786 A52 2.09261 0.00000 -0.00013 0.00008 -0.00005 2.09255 A53 2.12439 0.00001 -0.00003 0.00007 0.00004 2.12442 A54 2.07997 -0.00001 0.00021 -0.00012 0.00008 2.08005 A55 2.07880 -0.00000 -0.00017 0.00005 -0.00012 2.07868 A56 2.02774 -0.00003 -0.00046 0.00002 -0.00044 2.02729 A57 2.10685 -0.00000 0.00020 -0.00012 0.00008 2.10693 A58 2.14448 0.00003 0.00024 0.00008 0.00032 2.14480 A59 2.08400 -0.00004 -0.00082 -0.00036 -0.00118 2.08282 A60 2.14507 0.00003 -0.00001 -0.00001 -0.00002 2.14506 A61 1.97932 -0.00000 -0.00038 -0.00021 -0.00059 1.97873 A62 1.70364 0.00002 0.00041 -0.00009 0.00033 1.70397 A63 1.87337 0.00002 -0.00025 0.00029 0.00004 1.87341 A64 1.91392 -0.00001 0.00024 -0.00031 -0.00007 1.91384 A65 1.94911 0.00001 -0.00002 0.00011 0.00009 1.94920 A66 1.88330 -0.00003 -0.00032 -0.00008 -0.00040 1.88291 A67 2.09914 -0.00000 0.00003 0.00004 0.00007 2.09921 A68 2.03784 -0.00004 -0.00000 0.00005 0.00010 2.03794 A69 2.03692 0.00010 0.00096 -0.00006 0.00092 2.03784 A70 2.07014 -0.00005 0.00056 -0.00013 0.00047 2.07061 A71 1.96492 -0.00001 -0.00020 0.00011 -0.00009 1.96483 A72 1.91588 -0.00002 0.00033 -0.00022 0.00010 1.91599 A73 1.88154 0.00004 -0.00012 0.00036 0.00024 1.88178 A74 1.90026 0.00000 0.00014 -0.00015 -0.00001 1.90024 A75 1.90287 -0.00002 -0.00014 -0.00012 -0.00026 1.90261 A76 1.89725 0.00000 0.00000 0.00002 0.00002 1.89727 A77 1.96546 -0.00002 -0.00006 -0.00039 -0.00045 1.96500 A78 1.92311 0.00001 -0.00053 0.00063 0.00010 1.92322 A79 1.84925 0.00001 0.00013 0.00002 0.00014 1.84939 A80 1.96022 -0.00001 0.00030 -0.00014 0.00017 1.96039 A81 1.88270 0.00000 0.00007 -0.00016 -0.00010 1.88260 A82 1.87703 0.00000 0.00011 0.00006 0.00016 1.87719 A83 1.91325 -0.00001 0.00018 -0.00009 0.00009 1.91334 A84 1.93362 -0.00000 -0.00012 -0.00010 -0.00022 1.93340 A85 1.94970 -0.00000 0.00007 -0.00006 0.00000 1.94970 A86 1.88808 0.00001 0.00000 0.00011 0.00012 1.88819 A87 1.87706 0.00000 0.00009 -0.00004 0.00004 1.87710 A88 1.90026 0.00001 -0.00021 0.00020 -0.00002 1.90024 A89 1.91154 0.00003 0.00011 0.00023 0.00033 1.91187 A90 1.96015 0.00000 -0.00016 0.00018 0.00002 1.96017 A91 1.93752 -0.00002 -0.00002 -0.00027 -0.00029 1.93723 A92 1.87439 -0.00001 0.00030 -0.00027 0.00003 1.87443 A93 1.88766 -0.00000 -0.00000 -0.00000 -0.00001 1.88766 A94 1.89014 0.00001 -0.00021 0.00012 -0.00009 1.89005 D1 3.06210 0.00002 0.00075 -0.00033 0.00042 3.06252 D2 0.99407 0.00002 0.00060 -0.00022 0.00038 0.99445 D3 -1.10533 0.00002 0.00072 -0.00034 0.00038 -1.10495 D4 -1.01183 -0.00002 0.00016 -0.00029 -0.00014 -1.01196 D5 -3.07985 -0.00002 0.00001 -0.00019 -0.00018 -3.08003 D6 1.10393 -0.00002 0.00013 -0.00031 -0.00018 1.10375 D7 0.97639 0.00000 0.00040 -0.00008 0.00032 0.97671 D8 -1.09163 0.00001 0.00025 0.00002 0.00027 -1.09136 D9 3.09215 0.00000 0.00037 -0.00009 0.00028 3.09243 D10 0.44448 0.00000 -0.00142 0.00008 -0.00135 0.44314 D11 -1.77306 0.00001 -0.00103 0.00003 -0.00100 -1.77406 D12 2.55632 -0.00000 -0.00112 -0.00019 -0.00131 2.55501 D13 1.50919 -0.00001 -0.00021 -0.00007 -0.00029 1.50890 D14 -1.67538 -0.00001 -0.00285 -0.00010 -0.00295 -1.67833 D15 -2.53391 -0.00002 -0.00061 -0.00008 -0.00069 -2.53460 D16 0.56470 -0.00002 -0.00325 -0.00011 -0.00335 0.56135 D17 -0.54313 -0.00000 -0.00045 -0.00006 -0.00052 -0.54365 D18 2.55548 -0.00000 -0.00309 -0.00009 -0.00318 2.55230 D19 3.11504 0.00001 0.00460 -0.00073 0.00387 3.11891 D20 0.04727 0.00000 0.00059 0.00007 0.00066 0.04792 D21 -0.01432 0.00001 0.00512 -0.00067 0.00446 -0.00986 D22 -3.08209 0.00001 0.00112 0.00013 0.00124 -3.08085 D23 3.12432 -0.00000 -0.00220 0.00026 -0.00194 3.12238 D24 -0.03855 -0.00000 -0.00263 0.00008 -0.00255 -0.04110 D25 -0.02987 -0.00001 -0.00274 0.00019 -0.00255 -0.03242 D26 3.09045 -0.00001 -0.00317 0.00002 -0.00315 3.08730 D27 -3.07194 -0.00000 -0.00423 0.00069 -0.00355 -3.07549 D28 0.08211 -0.00001 -0.00451 0.00088 -0.00363 0.07848 D29 -0.00345 0.00001 -0.00026 -0.00010 -0.00036 -0.00381 D30 -3.13258 -0.00001 -0.00053 0.00009 -0.00044 -3.13303 D31 -1.43706 0.00001 0.00551 -0.00011 0.00540 -1.43165 D32 1.69320 0.00001 0.00568 -0.00019 0.00549 1.69869 D33 1.77247 0.00000 0.00183 0.00063 0.00245 1.77492 D34 -1.38046 0.00000 0.00199 0.00054 0.00254 -1.37792 D35 2.99607 0.00000 -0.00117 -0.00062 -0.00180 2.99427 D36 -0.10630 0.00000 0.00123 -0.00058 0.00064 -0.10565 D37 -0.13292 -0.00001 -0.00145 -0.00042 -0.00188 -0.13480 D38 3.04789 -0.00001 0.00094 -0.00039 0.00056 3.04846 D39 -3.02865 -0.00000 0.00371 0.00019 0.00390 -3.02475 D40 0.12699 0.00000 0.00467 0.00052 0.00520 0.13218 D41 0.06732 -0.00000 0.00091 0.00016 0.00107 0.06839 D42 -3.06023 0.00000 0.00188 0.00049 0.00237 -3.05787 D43 0.00370 0.00000 -0.00007 0.00003 -0.00004 0.00366 D44 -3.11536 0.00000 0.00039 0.00022 0.00061 -3.11476 D45 3.13200 -0.00000 -0.00099 -0.00028 -0.00127 3.13073 D46 0.01293 0.00000 -0.00053 -0.00009 -0.00062 0.01231 D47 0.71005 -0.00003 -0.00246 -0.00092 -0.00338 0.70667 D48 -1.42740 0.00000 -0.00283 -0.00055 -0.00339 -1.43078 D49 2.77159 -0.00001 -0.00268 -0.00070 -0.00338 2.76821 D50 -2.41831 -0.00002 -0.00155 -0.00061 -0.00215 -2.42046 D51 1.72743 0.00000 -0.00192 -0.00024 -0.00216 1.72527 D52 -0.35677 -0.00001 -0.00176 -0.00039 -0.00215 -0.35893 D53 3.10844 -0.00000 -0.00007 0.00001 -0.00006 3.10837 D54 -0.02867 -0.00000 0.00019 -0.00011 0.00009 -0.02859 D55 -0.02197 -0.00000 -0.00024 0.00009 -0.00015 -0.02212 D56 3.12411 -0.00000 0.00003 -0.00002 0.00000 3.12411 D57 -3.13982 -0.00000 0.00011 -0.00034 -0.00023 -3.14006 D58 0.01036 0.00001 -0.00013 0.00037 0.00024 0.01060 D59 -0.00925 -0.00000 0.00027 -0.00042 -0.00015 -0.00940 D60 3.14093 0.00001 0.00003 0.00029 0.00032 3.14126 D61 0.03764 0.00000 0.00005 0.00029 0.00033 0.03798 D62 -3.13300 0.00000 -0.00033 0.00030 -0.00003 -3.13303 D63 -3.10839 0.00000 -0.00022 0.00040 0.00018 -3.10821 D64 0.00415 0.00000 -0.00059 0.00041 -0.00018 0.00397 D65 -0.02313 -0.00000 0.00013 -0.00036 -0.00023 -0.02336 D66 3.07947 -0.00000 0.00009 -0.00019 -0.00010 3.07937 D67 -3.13144 -0.00000 0.00054 -0.00036 0.00018 -3.13127 D68 -0.02884 0.00000 0.00050 -0.00020 0.00031 -0.02853 D69 2.33812 -0.00000 -0.00367 0.00082 -0.00285 2.33526 D70 -0.70876 0.00000 -0.00354 0.00108 -0.00247 -0.71123 D71 -0.83584 -0.00000 -0.00407 0.00082 -0.00325 -0.83909 D72 2.40047 -0.00000 -0.00395 0.00108 -0.00286 2.39760 D73 -0.00636 0.00000 -0.00010 0.00006 -0.00005 -0.00641 D74 3.12730 0.00000 -0.00013 0.00007 -0.00006 3.12723 D75 -3.11111 -0.00000 -0.00006 -0.00011 -0.00017 -3.11127 D76 0.02255 -0.00000 -0.00008 -0.00010 -0.00018 0.02237 D77 0.02313 0.00000 -0.00010 0.00035 0.00025 0.02338 D78 -3.12704 -0.00001 0.00014 -0.00036 -0.00022 -3.12726 D79 -3.11064 0.00000 -0.00008 0.00034 0.00026 -3.11038 D80 0.02237 -0.00001 0.00016 -0.00037 -0.00021 0.02216 D81 0.34857 0.00002 0.00221 0.00112 0.00333 0.35189 D82 3.05728 -0.00001 -0.00118 -0.00054 -0.00172 3.05556 D83 -2.88998 0.00002 0.00207 0.00084 0.00291 -2.88707 D84 -0.18127 -0.00001 -0.00131 -0.00082 -0.00214 -0.18340 D85 3.06018 0.00002 -0.00096 0.00013 -0.00084 3.05935 D86 1.04258 0.00000 -0.00103 -0.00004 -0.00108 1.04151 D87 -1.26552 -0.00001 -0.00106 -0.00008 -0.00115 -1.26667 D88 -0.49098 -0.00001 -0.00428 -0.00148 -0.00576 -0.49674 D89 -2.50858 -0.00004 -0.00435 -0.00165 -0.00600 -2.51458 D90 1.46650 -0.00005 -0.00438 -0.00169 -0.00607 1.46043 D91 2.26316 -0.00001 -0.00052 -0.00054 -0.00106 2.26210 D92 -1.42557 -0.00001 0.00263 -0.00085 0.00177 -1.42380 D93 -2.06308 0.00002 -0.00061 -0.00023 -0.00083 -2.06392 D94 0.53137 0.00002 0.00254 -0.00053 0.00200 0.53337 D95 0.28099 -0.00000 -0.00086 -0.00015 -0.00100 0.27999 D96 2.87544 -0.00000 0.00228 -0.00045 0.00183 2.87727 D97 1.25178 0.00002 -0.00153 -0.00012 -0.00164 1.25014 D98 -0.86802 0.00003 -0.00180 0.00014 -0.00164 -0.86966 D99 -2.93192 0.00002 -0.00191 0.00004 -0.00186 -2.93379 D100 -1.33193 -0.00003 -0.00482 0.00016 -0.00467 -1.33660 D101 2.83145 -0.00002 -0.00508 0.00043 -0.00467 2.82678 D102 0.76754 -0.00003 -0.00520 0.00032 -0.00489 0.76265 D103 -1.64305 -0.00001 -0.00234 0.00002 -0.00230 -1.64535 D104 2.43664 0.00000 -0.00227 0.00001 -0.00225 2.43439 D105 0.41117 -0.00001 -0.00221 -0.00038 -0.00257 0.40860 D106 0.94096 -0.00001 0.00071 -0.00022 0.00047 0.94143 D107 -1.26254 0.00001 0.00077 -0.00024 0.00052 -1.26202 D108 2.99518 -0.00001 0.00083 -0.00062 0.00020 2.99537 D109 3.05050 0.00001 0.00111 0.00013 0.00124 3.05174 D110 0.96805 0.00000 0.00106 0.00011 0.00118 0.96922 D111 -1.15386 0.00000 0.00138 -0.00003 0.00135 -1.15251 D112 -1.04929 0.00000 0.00060 0.00055 0.00115 -1.04815 D113 -3.13174 0.00000 0.00055 0.00053 0.00109 -3.13066 D114 1.02954 -0.00000 0.00086 0.00040 0.00126 1.03080 D115 1.01613 0.00000 0.00095 0.00044 0.00138 1.01751 D116 -1.06632 -0.00000 0.00090 0.00042 0.00132 -1.06500 D117 3.09496 -0.00000 0.00121 0.00028 0.00149 3.09646 D118 -3.01912 -0.00001 -0.00146 0.00009 -0.00137 -3.02049 D119 1.18309 -0.00002 -0.00180 0.00016 -0.00165 1.18144 D120 -0.93585 -0.00001 -0.00141 0.00006 -0.00134 -0.93719 D121 1.05762 0.00001 -0.00119 0.00022 -0.00097 1.05665 D122 -1.02335 0.00000 -0.00154 0.00029 -0.00125 -1.02460 D123 3.14090 0.00001 -0.00114 0.00020 -0.00095 3.13995 D124 -1.01114 0.00001 -0.00152 0.00047 -0.00105 -1.01220 D125 -3.09212 0.00000 -0.00187 0.00053 -0.00133 -3.09345 D126 1.07213 0.00001 -0.00147 0.00044 -0.00103 1.07110 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.023195 0.001800 NO RMS Displacement 0.004813 0.001200 NO Predicted change in Energy=-9.898910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.331979 0.746955 1.527516 2 6 0 -6.122158 1.906505 0.945046 3 8 0 -6.107607 -0.203891 2.149766 4 8 0 -1.554661 -1.469435 -1.823165 5 6 0 -2.424571 -1.009592 -1.151894 6 7 0 -2.229612 0.134678 -0.381871 7 6 0 -3.201196 0.738294 0.400761 8 8 0 -2.970223 1.757500 0.979084 9 7 0 -4.430698 0.111306 0.495910 10 6 0 -4.692381 -1.009999 -0.279500 11 6 0 -3.771137 -1.557825 -1.064849 12 1 0 -4.645954 1.116936 2.263961 13 1 0 -5.446635 2.649442 0.544598 14 1 0 -6.703402 2.365347 1.737797 15 6 0 -0.963434 0.788998 -0.460608 16 6 0 -6.065545 -1.673630 -0.292751 17 1 0 -3.978527 -2.405810 -1.679749 18 1 0 -6.794398 1.582929 0.160190 19 1 0 -6.988721 -0.208168 1.804549 20 9 0 -7.049667 -0.783910 -0.293624 21 9 0 -6.243831 -2.484754 0.722357 22 9 0 -6.212489 -2.388445 -1.388837 23 6 0 0.116768 0.350397 0.267792 24 6 0 1.364671 0.960589 0.165660 25 6 0 1.480696 2.066538 -0.667308 26 6 0 0.401365 2.534435 -1.396495 27 6 0 -0.801229 1.878917 -1.291519 28 1 0 0.004533 -0.485073 0.930639 29 6 0 2.439092 0.343498 1.027084 30 17 0 2.964202 2.970877 -0.809322 31 1 0 0.487039 3.395240 -2.029074 32 9 0 -1.829568 2.309036 -1.995696 33 7 0 3.654007 0.114341 0.413450 34 8 0 2.199903 -0.009064 2.135326 35 1 0 3.881586 0.611313 -0.419298 36 16 0 5.000403 -0.451611 1.240006 37 7 0 5.991878 -0.616966 -0.047825 38 8 0 4.654648 -1.709982 1.801106 39 8 0 5.524669 0.581790 2.065035 40 6 0 7.322238 -0.008430 0.060247 41 6 0 5.838563 -1.852854 -0.854726 42 1 0 7.969149 -0.541885 0.746293 43 1 0 7.230248 1.012389 0.390587 44 1 0 7.769537 -0.015411 -0.922361 45 6 0 6.802767 -2.957932 -0.424820 46 6 0 5.954179 -1.528492 -2.343492 47 1 0 4.832543 -2.202301 -0.674603 48 1 0 6.589341 -3.864636 -0.981251 49 1 0 6.692355 -3.174981 0.630077 50 1 0 7.835562 -2.688601 -0.621666 51 1 0 5.719705 -2.412618 -2.926791 52 1 0 6.954558 -1.213639 -2.619779 53 1 0 5.260502 -0.744060 -2.625236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314391 0.0427299 0.0407026 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.6304924678 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001453 -0.000033 -0.000002 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) = -2614.35122387 A.U. after 10 cycles NFock= 10 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 0.000002773 -0.000018814 0.000018726 2 6 -0.000002344 -0.000002201 0.000010317 3 8 -0.000024062 -0.000013449 0.000003349 4 8 -0.000002121 -0.000000479 0.000012803 5 6 -0.000007284 0.000017472 -0.000008603 6 7 -0.000003730 0.000002414 -0.000019961 7 6 -0.000014286 -0.000002188 0.000017862 8 8 0.000025877 -0.000037176 -0.000000054 9 7 0.000010345 0.000041248 -0.000011302 10 6 0.000017175 -0.000009741 0.000015758 11 6 -0.000009866 0.000006066 -0.000012366 12 1 -0.000004161 0.000024536 -0.000003425 13 1 0.000000982 0.000002988 -0.000002745 14 1 0.000004333 0.000002442 -0.000002304 15 6 -0.000014330 -0.000006195 -0.000011219 16 6 0.000037150 -0.000003104 -0.000026712 17 1 0.000003669 0.000001044 -0.000003206 18 1 0.000005808 0.000004777 -0.000003366 19 1 -0.000004615 0.000019405 -0.000008823 20 9 -0.000024224 -0.000001706 -0.000002489 21 9 0.000000509 -0.000001596 0.000016897 22 9 -0.000003433 -0.000014788 0.000006785 23 6 -0.000018570 -0.000021254 0.000007520 24 6 0.000026226 0.000012871 0.000013688 25 6 -0.000011802 0.000002607 -0.000003488 26 6 -0.000002821 -0.000015604 0.000024099 27 6 0.000030093 0.000019024 -0.000028592 28 1 0.000002870 0.000000759 0.000000649 29 6 0.000006969 -0.000035487 -0.000029373 30 17 -0.000004676 0.000002086 -0.000008241 31 1 -0.000000947 -0.000000361 -0.000003502 32 9 -0.000006443 -0.000012434 0.000027890 33 7 -0.000067371 0.000010323 0.000005319 34 8 0.000003578 -0.000000930 0.000004063 35 1 0.000027860 0.000012235 -0.000007286 36 16 -0.000048224 0.000023546 0.000000231 37 7 0.000045114 0.000001309 0.000011385 38 8 0.000023087 0.000014066 0.000034879 39 8 0.000008592 -0.000003469 0.000003487 40 6 -0.000026867 0.000001149 0.000016041 41 6 0.000009736 -0.000001012 -0.000031488 42 1 -0.000006093 0.000001276 -0.000016302 43 1 -0.000007193 -0.000011317 -0.000007871 44 1 -0.000000239 -0.000012118 0.000008061 45 6 0.000014057 0.000002437 -0.000014974 46 6 0.000026127 0.000003683 0.000011720 47 1 0.000012452 -0.000009237 0.000002220 48 1 -0.000005526 0.000002319 0.000001036 49 1 -0.000005830 0.000005294 -0.000003705 50 1 -0.000004366 0.000003983 0.000002878 51 1 0.000003676 -0.000002446 -0.000009753 52 1 -0.000016372 -0.000002474 -0.000004688 53 1 -0.000001261 -0.000001781 0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067371 RMS 0.000015645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061424 RMS 0.000013056 Search for a local minimum. Step number 52 out of a maximum of 284 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.04D-06 DEPred=-9.90D-07 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2216D+00 7.4456D-02 Trust test= 1.05D+00 RLast= 2.48D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 ITU= 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00132 0.00166 0.00230 0.00241 0.00267 Eigenvalues --- 0.00279 0.00315 0.00447 0.00494 0.00580 Eigenvalues --- 0.00804 0.00893 0.00939 0.01141 0.01186 Eigenvalues --- 0.01329 0.01359 0.01385 0.01568 0.01602 Eigenvalues --- 0.01711 0.01797 0.01914 0.02032 0.02106 Eigenvalues --- 0.02269 0.02354 0.02499 0.02574 0.02900 Eigenvalues --- 0.04028 0.04300 0.04911 0.05181 0.05329 Eigenvalues --- 0.05361 0.05435 0.05546 0.05584 0.05618 Eigenvalues --- 0.05667 0.06076 0.06137 0.06274 0.06420 Eigenvalues --- 0.07217 0.07713 0.08596 0.11345 0.12226 Eigenvalues --- 0.12547 0.13171 0.15073 0.15489 0.15779 Eigenvalues --- 0.15885 0.15914 0.15958 0.15993 0.16005 Eigenvalues --- 0.16013 0.16031 0.16041 0.16057 0.16131 Eigenvalues --- 0.16175 0.16266 0.16612 0.17652 0.17721 Eigenvalues --- 0.18177 0.18270 0.19680 0.20550 0.21700 Eigenvalues --- 0.22668 0.23033 0.23201 0.23575 0.23704 Eigenvalues --- 0.24087 0.24248 0.24764 0.24859 0.24965 Eigenvalues --- 0.25014 0.25081 0.25144 0.25223 0.25697 Eigenvalues --- 0.26248 0.26839 0.27251 0.27892 0.28075 Eigenvalues --- 0.28497 0.28704 0.29258 0.29436 0.30558 Eigenvalues --- 0.31942 0.32599 0.32949 0.33219 0.33476 Eigenvalues --- 0.33638 0.33690 0.33750 0.33764 0.33827 Eigenvalues --- 0.33841 0.33911 0.33933 0.34023 0.34059 Eigenvalues --- 0.34118 0.34144 0.34425 0.34607 0.34935 Eigenvalues --- 0.35684 0.36082 0.36391 0.37043 0.37224 Eigenvalues --- 0.38338 0.38650 0.39375 0.39638 0.40399 Eigenvalues --- 0.41870 0.42171 0.42913 0.43506 0.44445 Eigenvalues --- 0.45744 0.48807 0.49871 0.50397 0.51602 Eigenvalues --- 0.54251 0.54762 0.55124 0.57310 0.57547 Eigenvalues --- 0.59020 0.62691 0.71328 0.72601 0.88737 Eigenvalues --- 0.89481 0.92813 1.01369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.82922761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31021 -0.13164 -0.29380 0.04256 0.13683 RFO-DIIS coefs: 0.11202 -0.43609 0.01744 0.56884 -0.32638 Iteration 1 RMS(Cart)= 0.00263949 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87102 0.00001 0.00000 0.00001 0.00002 2.87104 R2 2.59994 0.00001 0.00001 0.00005 0.00005 2.59999 R3 2.85378 -0.00003 -0.00014 0.00001 -0.00013 2.85365 R4 2.02639 0.00001 0.00002 0.00003 0.00005 2.02644 R5 2.04287 0.00000 -0.00000 0.00001 0.00000 2.04287 R6 2.05001 0.00000 -0.00001 0.00002 0.00001 2.05002 R7 2.04633 -0.00001 -0.00002 -0.00000 -0.00002 2.04630 R8 1.78832 -0.00002 -0.00000 -0.00002 -0.00003 1.78829 R9 2.25092 0.00000 0.00000 -0.00000 0.00000 2.25092 R10 2.63229 0.00001 -0.00003 0.00010 0.00007 2.63235 R11 2.75237 0.00001 0.00003 0.00002 0.00005 2.75242 R12 2.61905 0.00001 -0.00002 0.00006 0.00004 2.61909 R13 2.69744 -0.00002 0.00004 -0.00008 -0.00004 2.69740 R14 2.25709 0.00001 0.00001 0.00001 0.00002 2.25711 R15 2.61428 -0.00005 -0.00010 -0.00001 -0.00011 2.61417 R16 2.62329 -0.00002 -0.00000 -0.00004 -0.00004 2.62325 R17 2.51097 0.00001 -0.00001 0.00002 0.00001 2.51098 R18 2.88217 0.00002 -0.00002 0.00007 0.00005 2.88222 R19 2.01784 -0.00000 0.00001 -0.00001 -0.00000 2.01784 R20 2.59779 -0.00001 -0.00001 0.00001 -0.00001 2.59778 R21 2.60799 0.00001 0.00002 0.00003 0.00005 2.60804 R22 2.50708 -0.00002 -0.00005 -0.00000 -0.00005 2.50703 R23 2.47846 -0.00001 -0.00001 -0.00000 -0.00001 2.47845 R24 2.48839 0.00001 -0.00001 0.00005 0.00004 2.48843 R25 2.63210 0.00001 -0.00001 0.00004 0.00003 2.63213 R26 2.02648 -0.00000 0.00001 -0.00002 -0.00001 2.02647 R27 2.62558 -0.00001 0.00004 -0.00004 -0.00000 2.62558 R28 2.85169 0.00002 0.00005 0.00003 0.00008 2.85177 R29 2.61548 0.00002 -0.00001 0.00005 0.00004 2.61552 R30 3.29419 0.00000 -0.00002 0.00003 0.00001 3.29421 R31 2.59585 -0.00001 0.00001 -0.00002 -0.00002 2.59583 R32 2.02517 -0.00000 0.00001 -0.00001 -0.00001 2.02516 R33 2.49154 0.00003 0.00003 0.00001 0.00004 2.49157 R34 2.60829 0.00004 0.00004 0.00009 0.00013 2.60842 R35 2.24370 -0.00000 -0.00004 0.00002 -0.00002 2.24368 R36 1.88238 0.00001 0.00002 -0.00000 0.00002 1.88240 R37 3.17130 -0.00001 -0.00011 0.00004 -0.00007 3.17123 R38 3.08719 -0.00004 -0.00006 -0.00010 -0.00016 3.08703 R39 2.68439 -0.00004 -0.00001 -0.00005 -0.00006 2.68433 R40 2.68809 0.00000 0.00003 -0.00003 0.00000 2.68810 R41 2.77208 -0.00003 0.00003 -0.00012 -0.00009 2.77199 R42 2.80420 -0.00004 -0.00004 0.00000 -0.00004 2.80415 R43 2.04731 0.00002 -0.00002 0.00006 0.00005 2.04735 R44 2.03500 -0.00001 -0.00005 0.00000 -0.00004 2.03495 R45 2.04024 -0.00000 0.00001 0.00004 0.00005 2.04029 R46 2.88807 0.00001 -0.00000 0.00003 0.00003 2.88810 R47 2.88764 0.00000 -0.00003 0.00004 0.00000 2.88764 R48 2.04111 0.00001 -0.00002 0.00002 0.00000 2.04111 R49 2.05040 0.00000 -0.00002 0.00002 0.00001 2.05041 R50 2.04589 0.00000 -0.00001 0.00001 -0.00000 2.04589 R51 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R52 2.05007 -0.00001 0.00000 -0.00001 -0.00001 2.05006 R53 2.04948 -0.00000 -0.00002 0.00003 0.00001 2.04949 R54 2.04920 0.00000 -0.00001 0.00002 0.00001 2.04921 A1 1.99068 0.00002 -0.00000 0.00015 0.00014 1.99083 A2 1.94955 0.00002 0.00012 0.00000 0.00012 1.94967 A3 1.90997 -0.00001 -0.00009 0.00001 -0.00008 1.90989 A4 1.93319 -0.00003 -0.00002 -0.00019 -0.00020 1.93298 A5 1.86346 0.00001 -0.00007 0.00016 0.00010 1.86356 A6 1.80550 -0.00001 0.00005 -0.00015 -0.00010 1.80540 A7 1.91935 -0.00001 -0.00006 0.00000 -0.00006 1.91929 A8 1.89792 -0.00000 -0.00002 0.00001 -0.00001 1.89791 A9 1.95270 0.00001 0.00007 -0.00001 0.00006 1.95276 A10 1.89107 -0.00000 0.00001 -0.00003 -0.00003 1.89105 A11 1.90159 -0.00000 -0.00000 0.00001 0.00001 1.90160 A12 1.90014 -0.00000 0.00001 0.00002 0.00003 1.90017 A13 1.94232 -0.00001 -0.00007 0.00005 -0.00002 1.94230 A14 2.12522 0.00001 0.00004 0.00003 0.00007 2.12529 A15 2.16949 -0.00000 -0.00002 -0.00004 -0.00006 2.16943 A16 1.98840 -0.00001 -0.00003 0.00001 -0.00001 1.98839 A17 2.17952 -0.00000 0.00001 -0.00006 -0.00004 2.17948 A18 2.06033 -0.00000 0.00002 0.00005 0.00008 2.06041 A19 2.04131 0.00001 -0.00001 0.00001 -0.00000 2.04131 A20 2.10540 0.00005 0.00010 0.00007 0.00017 2.10557 A21 2.05385 -0.00001 -0.00000 -0.00000 0.00000 2.05385 A22 2.12387 -0.00005 -0.00010 -0.00007 -0.00017 2.12370 A23 1.96777 -0.00001 -0.00001 0.00001 -0.00001 1.96776 A24 2.22567 -0.00002 -0.00004 -0.00009 -0.00013 2.22554 A25 2.08886 0.00003 0.00002 0.00007 0.00009 2.08896 A26 2.13232 -0.00001 -0.00003 -0.00004 -0.00007 2.13224 A27 2.12473 -0.00002 0.00003 -0.00002 0.00000 2.12473 A28 2.02605 0.00003 0.00000 0.00007 0.00007 2.02611 A29 2.11896 -0.00000 -0.00001 0.00003 0.00002 2.11898 A30 2.03093 0.00000 -0.00000 -0.00000 -0.00001 2.03092 A31 2.13307 0.00000 0.00001 -0.00003 -0.00001 2.13306 A32 2.11944 -0.00000 -0.00000 -0.00002 -0.00003 2.11942 A33 2.09379 -0.00001 0.00000 0.00001 0.00001 2.09381 A34 2.06989 0.00001 0.00000 0.00001 0.00001 2.06991 A35 1.95633 0.00002 0.00004 0.00003 0.00007 1.95641 A36 1.96574 0.00001 0.00006 -0.00001 0.00005 1.96579 A37 1.92187 0.00002 -0.00001 -0.00003 -0.00004 1.92182 A38 1.89065 -0.00001 -0.00003 0.00003 0.00000 1.89065 A39 1.85534 -0.00002 -0.00006 0.00003 -0.00002 1.85532 A40 1.86854 -0.00002 -0.00001 -0.00006 -0.00007 1.86847 A41 2.12396 -0.00001 0.00000 -0.00001 -0.00001 2.12395 A42 2.08731 0.00000 -0.00001 0.00003 0.00002 2.08733 A43 2.07191 0.00000 0.00001 -0.00003 -0.00002 2.07189 A44 2.05725 0.00000 -0.00001 0.00001 0.00000 2.05725 A45 2.00082 0.00001 -0.00002 -0.00006 -0.00007 2.00074 A46 2.22468 -0.00001 0.00003 0.00005 0.00008 2.22476 A47 2.11745 0.00000 0.00001 -0.00001 0.00000 2.11745 A48 2.13276 -0.00002 0.00003 -0.00004 -0.00001 2.13275 A49 2.03237 0.00001 -0.00003 0.00004 0.00001 2.03237 A50 2.07274 -0.00001 -0.00002 0.00002 0.00000 2.07274 A51 2.11786 0.00000 -0.00000 -0.00000 -0.00000 2.11786 A52 2.09255 0.00000 0.00002 -0.00002 0.00000 2.09256 A53 2.12442 -0.00000 0.00001 -0.00001 -0.00001 2.12441 A54 2.08005 -0.00001 -0.00000 0.00001 0.00001 2.08006 A55 2.07868 0.00001 -0.00000 0.00001 0.00000 2.07868 A56 2.02729 -0.00002 -0.00005 -0.00001 -0.00006 2.02723 A57 2.10693 0.00001 -0.00000 -0.00003 -0.00004 2.10689 A58 2.14480 0.00002 0.00007 0.00003 0.00010 2.14490 A59 2.08282 -0.00001 -0.00012 -0.00014 -0.00030 2.08252 A60 2.14506 0.00001 0.00028 -0.00019 0.00006 2.14512 A61 1.97873 -0.00001 -0.00015 -0.00010 -0.00027 1.97845 A62 1.70397 0.00000 0.00010 -0.00012 -0.00002 1.70395 A63 1.87341 -0.00002 0.00004 -0.00011 -0.00007 1.87334 A64 1.91384 -0.00000 0.00011 -0.00005 0.00006 1.91391 A65 1.94920 -0.00001 -0.00011 0.00012 0.00001 1.94921 A66 1.88291 0.00001 0.00001 -0.00004 -0.00003 1.88288 A67 2.09921 0.00001 -0.00010 0.00014 0.00004 2.09925 A68 2.03794 0.00006 -0.00001 0.00028 0.00034 2.03827 A69 2.03784 -0.00005 0.00003 -0.00012 -0.00002 2.03782 A70 2.07061 -0.00001 0.00010 -0.00035 -0.00017 2.07044 A71 1.96483 0.00000 0.00001 -0.00016 -0.00015 1.96468 A72 1.91599 -0.00001 -0.00006 -0.00005 -0.00010 1.91588 A73 1.88178 -0.00002 0.00007 0.00001 0.00008 1.88187 A74 1.90024 0.00000 0.00006 -0.00005 0.00001 1.90026 A75 1.90261 0.00001 -0.00014 0.00017 0.00003 1.90264 A76 1.89727 0.00001 0.00006 0.00008 0.00014 1.89741 A77 1.96500 -0.00001 -0.00002 -0.00004 -0.00006 1.96494 A78 1.92322 0.00001 -0.00005 -0.00005 -0.00010 1.92312 A79 1.84939 -0.00001 -0.00026 0.00034 0.00008 1.84947 A80 1.96039 -0.00000 0.00022 -0.00024 -0.00001 1.96038 A81 1.88260 0.00001 0.00006 0.00001 0.00007 1.88267 A82 1.87719 -0.00000 0.00002 0.00001 0.00004 1.87723 A83 1.91334 0.00000 0.00009 -0.00012 -0.00003 1.91331 A84 1.93340 0.00001 -0.00012 0.00022 0.00010 1.93350 A85 1.94970 -0.00000 0.00007 -0.00006 0.00000 1.94971 A86 1.88819 -0.00000 -0.00001 -0.00000 -0.00001 1.88819 A87 1.87710 -0.00000 -0.00002 -0.00005 -0.00007 1.87703 A88 1.90024 -0.00000 -0.00002 0.00001 -0.00000 1.90024 A89 1.91187 -0.00002 0.00013 -0.00017 -0.00004 1.91183 A90 1.96017 -0.00000 0.00007 -0.00012 -0.00005 1.96012 A91 1.93723 0.00001 -0.00012 0.00019 0.00007 1.93730 A92 1.87443 0.00000 -0.00001 -0.00003 -0.00004 1.87438 A93 1.88766 0.00000 -0.00003 0.00001 -0.00002 1.88763 A94 1.89005 0.00000 -0.00003 0.00012 0.00008 1.89013 D1 3.06252 0.00001 -0.00012 0.00033 0.00021 3.06272 D2 0.99445 0.00001 -0.00008 0.00036 0.00028 0.99473 D3 -1.10495 0.00001 -0.00012 0.00034 0.00021 -1.10474 D4 -1.01196 -0.00000 -0.00005 0.00020 0.00015 -1.01182 D5 -3.08003 0.00000 -0.00001 0.00023 0.00022 -3.07981 D6 1.10375 -0.00000 -0.00005 0.00020 0.00015 1.10391 D7 0.97671 -0.00001 0.00003 0.00002 0.00004 0.97675 D8 -1.09136 -0.00000 0.00007 0.00005 0.00012 -1.09124 D9 3.09243 -0.00001 0.00003 0.00002 0.00005 3.09248 D10 0.44314 0.00001 0.00015 -0.00048 -0.00032 0.44281 D11 -1.77406 -0.00001 0.00001 -0.00044 -0.00043 -1.77450 D12 2.55501 0.00001 -0.00000 -0.00026 -0.00026 2.55474 D13 1.50890 -0.00001 -0.00002 0.00015 0.00013 1.50903 D14 -1.67833 -0.00001 -0.00089 -0.00009 -0.00098 -1.67931 D15 -2.53460 0.00001 0.00005 0.00020 0.00025 -2.53435 D16 0.56135 0.00000 -0.00082 -0.00004 -0.00086 0.56049 D17 -0.54365 -0.00000 -0.00001 0.00022 0.00022 -0.54343 D18 2.55230 -0.00001 -0.00088 -0.00001 -0.00089 2.55141 D19 3.11891 -0.00001 0.00089 -0.00024 0.00066 3.11956 D20 0.04792 -0.00000 0.00025 -0.00015 0.00009 0.04802 D21 -0.00986 -0.00000 0.00118 -0.00032 0.00086 -0.00900 D22 -3.08085 -0.00000 0.00053 -0.00023 0.00030 -3.08055 D23 3.12238 0.00001 -0.00052 0.00026 -0.00026 3.12212 D24 -0.04110 0.00000 -0.00067 0.00016 -0.00052 -0.04162 D25 -0.03242 0.00000 -0.00082 0.00035 -0.00047 -0.03289 D26 3.08730 0.00000 -0.00097 0.00024 -0.00073 3.08657 D27 -3.07549 0.00000 -0.00070 0.00007 -0.00064 -3.07612 D28 0.07848 0.00000 -0.00073 0.00014 -0.00060 0.07788 D29 -0.00381 -0.00000 -0.00005 -0.00002 -0.00007 -0.00388 D30 -3.13303 0.00000 -0.00008 0.00005 -0.00003 -3.13306 D31 -1.43165 0.00000 0.00350 -0.00012 0.00338 -1.42827 D32 1.69869 0.00000 0.00347 -0.00018 0.00329 1.70198 D33 1.77492 0.00000 0.00289 -0.00003 0.00286 1.77778 D34 -1.37792 0.00000 0.00287 -0.00010 0.00277 -1.37515 D35 2.99427 -0.00001 -0.00095 -0.00019 -0.00114 2.99314 D36 -0.10565 -0.00000 -0.00015 0.00004 -0.00012 -0.10577 D37 -0.13480 -0.00001 -0.00098 -0.00012 -0.00110 -0.13590 D38 3.04846 -0.00000 -0.00018 0.00011 -0.00008 3.04837 D39 -3.02475 0.00001 0.00141 0.00025 0.00166 -3.02309 D40 0.13218 0.00000 0.00161 0.00016 0.00177 0.13396 D41 0.06839 0.00000 0.00048 0.00000 0.00048 0.06887 D42 -3.05787 -0.00000 0.00068 -0.00009 0.00059 -3.05727 D43 0.00366 -0.00000 0.00004 -0.00020 -0.00016 0.00350 D44 -3.11476 -0.00000 0.00020 -0.00009 0.00011 -3.11465 D45 3.13073 0.00000 -0.00016 -0.00012 -0.00027 3.13046 D46 0.01231 0.00000 0.00001 -0.00001 0.00000 0.01231 D47 0.70667 0.00001 -0.00092 -0.00013 -0.00105 0.70562 D48 -1.43078 0.00000 -0.00096 -0.00018 -0.00114 -1.43192 D49 2.76821 0.00000 -0.00097 -0.00008 -0.00106 2.76715 D50 -2.42046 -0.00000 -0.00073 -0.00021 -0.00094 -2.42140 D51 1.72527 -0.00000 -0.00076 -0.00027 -0.00103 1.72424 D52 -0.35893 -0.00000 -0.00078 -0.00017 -0.00095 -0.35988 D53 3.10837 -0.00000 0.00001 -0.00005 -0.00004 3.10834 D54 -0.02859 -0.00000 0.00011 -0.00019 -0.00008 -0.02867 D55 -0.02212 0.00000 0.00004 0.00002 0.00006 -0.02206 D56 3.12411 -0.00000 0.00013 -0.00012 0.00001 3.12412 D57 -3.14006 0.00000 -0.00011 0.00032 0.00021 -3.13985 D58 0.01060 -0.00001 -0.00005 -0.00035 -0.00041 0.01019 D59 -0.00940 0.00000 -0.00014 0.00026 0.00012 -0.00928 D60 3.14126 -0.00001 -0.00008 -0.00042 -0.00050 3.14076 D61 0.03798 -0.00000 0.00011 -0.00030 -0.00019 0.03779 D62 -3.13303 0.00000 0.00009 -0.00013 -0.00004 -3.13307 D63 -3.10821 -0.00000 0.00002 -0.00016 -0.00014 -3.10835 D64 0.00397 0.00000 -0.00001 0.00001 0.00000 0.00397 D65 -0.02336 0.00000 -0.00017 0.00032 0.00015 -0.02321 D66 3.07937 0.00000 0.00002 0.00001 0.00003 3.07941 D67 -3.13127 -0.00000 -0.00014 0.00013 -0.00001 -3.13127 D68 -0.02853 -0.00000 0.00005 -0.00018 -0.00013 -0.02866 D69 2.33526 0.00000 0.00006 0.00015 0.00021 2.33548 D70 -0.71123 -0.00000 -0.00009 0.00027 0.00017 -0.71105 D71 -0.83909 0.00001 0.00004 0.00033 0.00037 -0.83872 D72 2.39760 0.00000 -0.00012 0.00045 0.00033 2.39793 D73 -0.00641 0.00000 0.00007 -0.00006 0.00001 -0.00640 D74 3.12723 0.00000 0.00009 -0.00007 0.00002 3.12725 D75 -3.11127 0.00000 -0.00011 0.00023 0.00012 -3.11115 D76 0.02237 0.00000 -0.00009 0.00022 0.00013 0.02250 D77 0.02338 -0.00000 0.00009 -0.00023 -0.00015 0.02323 D78 -3.12726 0.00001 0.00002 0.00044 0.00047 -3.12680 D79 -3.11038 -0.00000 0.00007 -0.00022 -0.00016 -3.11054 D80 0.02216 0.00001 0.00000 0.00045 0.00046 0.02262 D81 0.35189 0.00000 0.00047 0.00049 0.00095 0.35285 D82 3.05556 -0.00001 0.00019 -0.00070 -0.00050 3.05506 D83 -2.88707 0.00001 0.00063 0.00036 0.00099 -2.88608 D84 -0.18340 -0.00000 0.00035 -0.00082 -0.00047 -0.18387 D85 3.05935 -0.00001 -0.00134 0.00058 -0.00076 3.05859 D86 1.04151 0.00000 -0.00126 0.00053 -0.00074 1.04077 D87 -1.26667 0.00001 -0.00125 0.00047 -0.00078 -1.26745 D88 -0.49674 -0.00002 -0.00159 -0.00056 -0.00215 -0.49889 D89 -2.51458 -0.00001 -0.00152 -0.00061 -0.00213 -2.51671 D90 1.46043 -0.00001 -0.00150 -0.00067 -0.00217 1.45826 D91 2.26210 0.00002 0.00080 0.00040 0.00120 2.26331 D92 -1.42380 0.00000 0.00148 -0.00006 0.00141 -1.42238 D93 -2.06392 -0.00001 0.00085 0.00025 0.00111 -2.06280 D94 0.53337 -0.00002 0.00154 -0.00021 0.00132 0.53469 D95 0.27999 0.00001 0.00063 0.00052 0.00115 0.28114 D96 2.87727 -0.00000 0.00131 0.00006 0.00137 2.87864 D97 1.25014 -0.00001 0.00243 -0.00003 0.00240 1.25254 D98 -0.86966 -0.00001 0.00239 0.00018 0.00256 -0.86710 D99 -2.93379 -0.00001 0.00230 0.00010 0.00240 -2.93138 D100 -1.33660 0.00002 0.00176 0.00036 0.00213 -1.33447 D101 2.82678 0.00002 0.00172 0.00057 0.00229 2.82907 D102 0.76265 0.00002 0.00163 0.00049 0.00213 0.76479 D103 -1.64535 -0.00001 -0.00145 -0.00019 -0.00164 -1.64699 D104 2.43439 -0.00001 -0.00169 0.00020 -0.00150 2.43289 D105 0.40860 -0.00001 -0.00155 0.00002 -0.00154 0.40706 D106 0.94143 -0.00000 -0.00081 -0.00045 -0.00126 0.94017 D107 -1.26202 -0.00000 -0.00105 -0.00007 -0.00112 -1.26314 D108 2.99537 0.00000 -0.00091 -0.00025 -0.00116 2.99422 D109 3.05174 -0.00000 -0.00060 0.00043 -0.00017 3.05157 D110 0.96922 -0.00001 -0.00058 0.00037 -0.00021 0.96902 D111 -1.15251 -0.00001 -0.00052 0.00025 -0.00028 -1.15278 D112 -1.04815 0.00000 -0.00051 0.00015 -0.00036 -1.04851 D113 -3.13066 0.00000 -0.00049 0.00009 -0.00040 -3.13106 D114 1.03080 -0.00000 -0.00043 -0.00004 -0.00047 1.03033 D115 1.01751 0.00000 -0.00031 0.00003 -0.00028 1.01724 D116 -1.06500 0.00000 -0.00028 -0.00003 -0.00031 -1.06531 D117 3.09646 -0.00000 -0.00023 -0.00016 -0.00038 3.09607 D118 -3.02049 0.00000 0.00030 -0.00014 0.00015 -3.02034 D119 1.18144 0.00001 0.00018 0.00008 0.00026 1.18171 D120 -0.93719 -0.00000 0.00027 -0.00012 0.00014 -0.93705 D121 1.05665 0.00000 0.00020 0.00012 0.00032 1.05697 D122 -1.02460 0.00001 0.00009 0.00035 0.00043 -1.02417 D123 3.13995 0.00000 0.00017 0.00015 0.00031 3.14026 D124 -1.01220 -0.00001 -0.00003 0.00024 0.00022 -1.01198 D125 -3.09345 0.00000 -0.00014 0.00047 0.00033 -3.09312 D126 1.07110 -0.00001 -0.00006 0.00026 0.00021 1.07131 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014754 0.001800 NO RMS Displacement 0.002639 0.001200 NO Predicted change in Energy=-1.356156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.333353 0.749608 1.524501 2 6 0 -6.123604 1.907988 0.939781 3 8 0 -6.108858 -0.200636 2.147887 4 8 0 -1.552073 -1.474462 -1.816152 5 6 0 -2.422965 -1.012637 -1.147521 6 7 0 -2.229317 0.134121 -0.380812 7 6 0 -3.201970 0.739534 0.399138 8 8 0 -2.972106 1.760307 0.975159 9 7 0 -4.431357 0.112490 0.494531 10 6 0 -4.692021 -1.010825 -0.278269 11 6 0 -3.769641 -1.560727 -1.060834 12 1 0 -4.647740 1.121077 2.260617 13 1 0 -5.448061 2.650384 0.538358 14 1 0 -6.705203 2.368057 1.731567 15 6 0 -0.963262 0.788594 -0.459856 16 6 0 -6.065280 -1.674319 -0.291828 17 1 0 -3.976191 -2.410259 -1.673877 18 1 0 -6.795484 1.582989 0.155222 19 1 0 -6.989868 -0.205642 1.802457 20 9 0 -7.049333 -0.784565 -0.295274 21 9 0 -6.244758 -2.483765 0.724402 22 9 0 -6.211113 -2.390989 -1.386875 23 6 0 0.117110 0.350190 0.268402 24 6 0 1.364947 0.960498 0.165956 25 6 0 1.480765 2.066211 -0.667352 26 6 0 0.401247 2.533892 -1.396444 27 6 0 -0.801308 1.878397 -1.291008 28 1 0 0.005090 -0.485170 0.931412 29 6 0 2.439530 0.343572 1.027367 30 17 0 2.964188 2.970631 -0.809811 31 1 0 0.486777 3.394505 -2.029295 32 9 0 -1.829686 2.307978 -1.995493 33 7 0 3.654492 0.114640 0.413586 34 8 0 2.200408 -0.008978 2.135619 35 1 0 3.881986 0.612417 -0.418714 36 16 0 5.001288 -0.450402 1.240038 37 7 0 5.992065 -0.616996 -0.048064 38 8 0 4.655786 -1.708197 1.802503 39 8 0 5.525992 0.583815 2.063768 40 6 0 7.323080 -0.009806 0.058871 41 6 0 5.837121 -1.852825 -0.854700 42 1 0 7.970573 -0.545152 0.742931 43 1 0 7.232414 1.010419 0.391333 44 1 0 7.768820 -0.015375 -0.924484 45 6 0 6.801911 -2.958040 -0.426411 46 6 0 5.950432 -1.528352 -2.343621 47 1 0 4.831328 -2.202098 -0.672969 48 1 0 6.587266 -3.864769 -0.982340 49 1 0 6.693500 -3.174972 0.628717 50 1 0 7.834389 -2.688983 -0.625289 51 1 0 5.714639 -2.412340 -2.926590 52 1 0 6.950534 -1.213989 -2.621481 53 1 0 5.256629 -0.743613 -2.624225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315030 0.0427331 0.0406995 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.7047695634 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000364 -0.000003 -0.000009 Ang= 0.04 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) = -2614.35122404 A.U. after 9 cycles NFock= 9 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 0.000008363 -0.000009118 -0.000006706 2 6 -0.000003283 -0.000004582 -0.000002876 3 8 0.000006639 0.000005237 0.000002506 4 8 0.000011975 -0.000000138 0.000003520 5 6 -0.000003460 -0.000005094 0.000009755 6 7 0.000008147 -0.000008288 -0.000024887 7 6 -0.000003000 0.000003363 0.000021443 8 8 -0.000008944 0.000012036 -0.000002013 9 7 -0.000009671 0.000011282 0.000007176 10 6 0.000000108 -0.000004308 0.000001243 11 6 -0.000000210 -0.000000213 -0.000005687 12 1 0.000001234 -0.000008331 -0.000001169 13 1 -0.000002467 -0.000000855 -0.000003625 14 1 0.000000388 -0.000000162 0.000000213 15 6 0.000000823 0.000000231 -0.000001751 16 6 0.000005539 0.000004001 -0.000007258 17 1 -0.000001595 0.000000032 -0.000000797 18 1 0.000000749 0.000000409 0.000000649 19 1 -0.000000787 0.000002395 0.000003180 20 9 -0.000007168 0.000003605 -0.000007609 21 9 0.000002735 -0.000002776 0.000004275 22 9 -0.000002283 0.000001055 0.000006219 23 6 0.000012115 -0.000010838 -0.000000911 24 6 -0.000003982 0.000009590 0.000009376 25 6 0.000008693 -0.000011675 -0.000009160 26 6 0.000004878 -0.000010081 -0.000000242 27 6 -0.000034080 0.000022698 0.000010998 28 1 -0.000000008 -0.000000623 0.000001867 29 6 0.000019425 -0.000020310 -0.000016539 30 17 -0.000001162 0.000001372 0.000000808 31 1 0.000000288 0.000001728 -0.000000680 32 9 0.000010574 -0.000005472 -0.000005230 33 7 -0.000035445 -0.000000066 0.000012353 34 8 -0.000001818 0.000007071 0.000012232 35 1 0.000017761 0.000004203 -0.000002713 36 16 -0.000055615 0.000032971 -0.000012885 37 7 0.000030003 0.000013640 0.000044172 38 8 0.000002558 -0.000011783 0.000000454 39 8 0.000020960 -0.000007749 -0.000005914 40 6 -0.000021577 -0.000009882 -0.000012019 41 6 0.000022606 0.000008184 -0.000019335 42 1 0.000005772 0.000009983 -0.000006309 43 1 -0.000000939 0.000004261 0.000002416 44 1 0.000006768 -0.000017805 0.000000969 45 6 -0.000002486 -0.000000288 0.000005978 46 6 -0.000005104 0.000002509 0.000008953 47 1 0.000007115 -0.000001450 -0.000003164 48 1 -0.000001608 -0.000002584 -0.000000558 49 1 0.000002286 -0.000003383 -0.000005617 50 1 -0.000002763 -0.000002020 0.000000798 51 1 -0.000002204 -0.000001626 -0.000001377 52 1 -0.000002710 -0.000001507 -0.000001956 53 1 -0.000004132 0.000001152 -0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055615 RMS 0.000011019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053713 RMS 0.000007396 Search for a local minimum. Step number 53 out of a maximum of 284 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 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 DE= -1.63D-07 DEPred=-1.36D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.16D-02 DXMaxT set to 7.26D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 ITU= 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00135 0.00161 0.00230 0.00235 0.00256 Eigenvalues --- 0.00268 0.00312 0.00438 0.00496 0.00603 Eigenvalues --- 0.00804 0.00884 0.00915 0.01138 0.01168 Eigenvalues --- 0.01281 0.01334 0.01380 0.01570 0.01607 Eigenvalues --- 0.01726 0.01807 0.01990 0.02034 0.02112 Eigenvalues --- 0.02268 0.02362 0.02568 0.02590 0.02901 Eigenvalues --- 0.04058 0.04340 0.04894 0.05179 0.05326 Eigenvalues --- 0.05335 0.05431 0.05541 0.05582 0.05617 Eigenvalues --- 0.05672 0.06066 0.06209 0.06272 0.06416 Eigenvalues --- 0.07217 0.07727 0.08616 0.11344 0.12266 Eigenvalues --- 0.12581 0.13194 0.15073 0.15456 0.15778 Eigenvalues --- 0.15868 0.15916 0.15957 0.15991 0.16006 Eigenvalues --- 0.16008 0.16021 0.16040 0.16064 0.16107 Eigenvalues --- 0.16187 0.16234 0.16629 0.17624 0.17705 Eigenvalues --- 0.18266 0.18292 0.19681 0.20910 0.21615 Eigenvalues --- 0.22654 0.23013 0.23173 0.23542 0.23694 Eigenvalues --- 0.24111 0.24216 0.24719 0.24847 0.24940 Eigenvalues --- 0.25019 0.25085 0.25148 0.25219 0.25644 Eigenvalues --- 0.26299 0.27158 0.27254 0.27875 0.28220 Eigenvalues --- 0.28484 0.28763 0.29136 0.29331 0.30610 Eigenvalues --- 0.31932 0.32616 0.32978 0.33316 0.33488 Eigenvalues --- 0.33643 0.33689 0.33754 0.33770 0.33826 Eigenvalues --- 0.33854 0.33928 0.33932 0.34045 0.34073 Eigenvalues --- 0.34114 0.34210 0.34407 0.34698 0.34938 Eigenvalues --- 0.35856 0.36136 0.36452 0.37050 0.37262 Eigenvalues --- 0.38070 0.38602 0.39318 0.39520 0.40678 Eigenvalues --- 0.41697 0.42292 0.43091 0.43582 0.44494 Eigenvalues --- 0.45440 0.48823 0.49960 0.50427 0.51764 Eigenvalues --- 0.54427 0.54779 0.55213 0.57272 0.57528 Eigenvalues --- 0.59000 0.62694 0.71315 0.72578 0.88746 Eigenvalues --- 0.89436 0.92848 1.01035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.70845202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11269 -0.16369 0.18599 -0.10526 -0.06995 RFO-DIIS coefs: 0.03649 0.00903 0.00725 -0.05827 0.04571 Iteration 1 RMS(Cart)= 0.00120725 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87104 -0.00001 -0.00000 -0.00002 -0.00002 2.87102 R2 2.59999 -0.00001 -0.00001 -0.00001 -0.00002 2.59997 R3 2.85365 0.00002 -0.00001 0.00005 0.00005 2.85369 R4 2.02644 -0.00000 0.00002 -0.00001 0.00001 2.02644 R5 2.04287 -0.00000 -0.00000 -0.00001 -0.00001 2.04286 R6 2.05002 0.00000 -0.00000 0.00001 0.00000 2.05002 R7 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 R8 1.78829 0.00000 0.00001 -0.00001 -0.00000 1.78829 R9 2.25092 -0.00001 0.00001 -0.00001 -0.00001 2.25091 R10 2.63235 -0.00000 -0.00002 0.00001 -0.00001 2.63235 R11 2.75242 -0.00001 0.00001 -0.00001 -0.00000 2.75242 R12 2.61909 -0.00002 -0.00001 -0.00003 -0.00003 2.61906 R13 2.69740 -0.00000 0.00000 0.00000 0.00000 2.69740 R14 2.25711 -0.00000 0.00000 -0.00000 -0.00000 2.25711 R15 2.61417 0.00001 -0.00001 0.00001 -0.00001 2.61416 R16 2.62325 0.00000 -0.00001 0.00001 -0.00000 2.62325 R17 2.51098 -0.00000 -0.00000 0.00000 -0.00000 2.51098 R18 2.88222 -0.00001 -0.00001 0.00000 -0.00001 2.88221 R19 2.01784 0.00000 0.00000 -0.00000 0.00000 2.01785 R20 2.59778 -0.00001 0.00000 -0.00002 -0.00001 2.59777 R21 2.60804 -0.00000 0.00001 0.00001 0.00001 2.60805 R22 2.50703 -0.00001 0.00001 -0.00003 -0.00003 2.50700 R23 2.47845 -0.00000 0.00002 -0.00002 -0.00000 2.47845 R24 2.48843 0.00001 -0.00003 0.00004 0.00001 2.48843 R25 2.63213 0.00001 -0.00001 0.00002 0.00001 2.63214 R26 2.02647 -0.00000 0.00001 -0.00001 -0.00000 2.02647 R27 2.62558 -0.00001 0.00002 -0.00003 -0.00001 2.62557 R28 2.85177 0.00000 0.00001 0.00000 0.00001 2.85178 R29 2.61552 -0.00000 -0.00000 0.00000 0.00000 2.61552 R30 3.29421 0.00000 -0.00001 0.00001 -0.00000 3.29420 R31 2.59583 -0.00001 0.00002 -0.00003 -0.00002 2.59582 R32 2.02516 0.00000 0.00000 0.00000 0.00000 2.02516 R33 2.49157 0.00000 0.00001 0.00000 0.00001 2.49159 R34 2.60842 0.00002 0.00002 0.00005 0.00008 2.60850 R35 2.24368 -0.00001 0.00001 -0.00003 -0.00002 2.24366 R36 1.88240 0.00000 0.00000 0.00001 0.00002 1.88241 R37 3.17123 0.00001 0.00001 0.00000 0.00002 3.17124 R38 3.08703 -0.00001 0.00002 0.00003 0.00005 3.08708 R39 2.68433 0.00001 0.00001 -0.00001 0.00001 2.68434 R40 2.68810 0.00002 0.00002 0.00001 0.00003 2.68813 R41 2.77199 -0.00001 0.00001 0.00000 0.00001 2.77200 R42 2.80415 -0.00002 -0.00003 0.00006 0.00003 2.80418 R43 2.04735 0.00001 -0.00002 0.00002 0.00000 2.04735 R44 2.03495 -0.00000 0.00002 -0.00000 0.00002 2.03497 R45 2.04029 -0.00001 -0.00002 -0.00002 -0.00004 2.04026 R46 2.88810 0.00000 0.00005 -0.00002 0.00003 2.88812 R47 2.88764 0.00000 -0.00001 0.00002 0.00001 2.88765 R48 2.04111 0.00000 0.00001 -0.00000 0.00001 2.04112 R49 2.05041 0.00000 0.00000 0.00001 0.00001 2.05041 R50 2.04589 0.00001 0.00000 -0.00001 -0.00001 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0.00039 0.00121 -1.64578 D104 2.43289 0.00001 0.00071 0.00043 0.00114 2.43403 D105 0.40706 0.00000 0.00086 0.00038 0.00124 0.40830 D106 0.94017 0.00001 0.00024 -0.00004 0.00020 0.94037 D107 -1.26314 0.00001 0.00013 -0.00001 0.00012 -1.26302 D108 2.99422 0.00000 0.00028 -0.00005 0.00023 2.99444 D109 3.05157 -0.00001 -0.00011 -0.00011 -0.00023 3.05134 D110 0.96902 -0.00001 -0.00012 -0.00010 -0.00022 0.96880 D111 -1.15278 -0.00001 -0.00010 -0.00016 -0.00026 -1.15304 D112 -1.04851 0.00000 -0.00006 -0.00006 -0.00011 -1.04862 D113 -3.13106 0.00001 -0.00006 -0.00004 -0.00010 -3.13116 D114 1.03033 0.00001 -0.00004 -0.00011 -0.00015 1.03018 D115 1.01724 0.00000 -0.00009 -0.00013 -0.00022 1.01702 D116 -1.06531 0.00000 -0.00009 -0.00012 -0.00021 -1.06552 D117 3.09607 0.00000 -0.00007 -0.00018 -0.00025 3.09582 D118 -3.02034 0.00000 0.00043 -0.00008 0.00035 -3.01999 D119 1.18171 0.00000 0.00044 -0.00004 0.00040 1.18211 D120 -0.93705 0.00000 0.00042 -0.00007 0.00035 -0.93670 D121 1.05697 -0.00000 0.00030 -0.00013 0.00017 1.05714 D122 -1.02417 -0.00000 0.00031 -0.00009 0.00023 -1.02394 D123 3.14026 -0.00000 0.00029 -0.00012 0.00017 3.14043 D124 -1.01198 0.00000 0.00027 -0.00003 0.00024 -1.01174 D125 -3.09312 0.00000 0.00028 0.00001 0.00029 -3.09283 D126 1.07131 0.00000 0.00026 -0.00002 0.00024 1.07155 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005848 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-8.162684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.332789 0.749077 1.525306 2 6 0 -6.123250 1.907739 0.941458 3 8 0 -6.108091 -0.201473 2.148456 4 8 0 -1.552331 -1.474152 -1.816793 5 6 0 -2.423072 -1.012518 -1.147838 6 7 0 -2.229230 0.134047 -0.380896 7 6 0 -3.201789 0.739484 0.399120 8 8 0 -2.971816 1.760225 0.975153 9 7 0 -4.431153 0.112430 0.494693 10 6 0 -4.691979 -1.010770 -0.278218 11 6 0 -3.769740 -1.560598 -1.061000 12 1 0 -4.646967 1.120175 2.261419 13 1 0 -5.447827 2.650353 0.540252 14 1 0 -6.704625 2.367365 1.733667 15 6 0 -0.963193 0.788535 -0.460141 16 6 0 -6.065332 -1.674059 -0.291849 17 1 0 -3.976459 -2.409956 -1.674231 18 1 0 -6.795346 1.583152 0.156914 19 1 0 -6.989181 -0.206335 1.803230 20 9 0 -7.049246 -0.784173 -0.294695 21 9 0 -6.244810 -2.483992 0.723991 22 9 0 -6.211479 -2.390152 -1.387237 23 6 0 0.117158 0.350465 0.268336 24 6 0 1.364968 0.960812 0.165703 25 6 0 1.480675 2.066397 -0.667782 26 6 0 0.401160 2.533774 -1.397074 27 6 0 -0.801270 1.878062 -1.291671 28 1 0 0.005154 -0.484691 0.931606 29 6 0 2.439628 0.344122 1.027197 30 17 0 2.964053 2.970853 -0.810465 31 1 0 0.486623 3.394300 -2.030054 32 9 0 -1.829767 2.307551 -1.996052 33 7 0 3.654501 0.114846 0.413274 34 8 0 2.200617 -0.008022 2.135589 35 1 0 3.881956 0.612692 -0.419006 36 16 0 5.001503 -0.449553 1.239846 37 7 0 5.991898 -0.617090 -0.048459 38 8 0 4.656075 -1.706876 1.803419 39 8 0 5.526401 0.585322 2.062650 40 6 0 7.323404 -0.010951 0.058388 41 6 0 5.836315 -1.853573 -0.853998 42 1 0 7.970331 -0.546259 0.743015 43 1 0 7.233510 1.009632 0.389993 44 1 0 7.769302 -0.017677 -0.924867 45 6 0 6.799783 -2.959381 -0.424223 46 6 0 5.950683 -1.530663 -2.343182 47 1 0 4.830073 -2.201688 -0.672498 48 1 0 6.584377 -3.866443 -0.979322 49 1 0 6.690763 -3.175154 0.631076 50 1 0 7.832617 -2.691631 -0.623015 51 1 0 5.714080 -2.414959 -2.925359 52 1 0 6.951299 -1.217819 -2.620905 53 1 0 5.257962 -0.745365 -2.624868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314749 0.0427344 0.0407011 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.7128547281 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 -0.000011 0.000013 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) = -2614.35122415 A.U. after 7 cycles NFock= 7 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 0.000006528 -0.000005946 -0.000002991 2 6 -0.000001159 0.000001582 0.000000795 3 8 -0.000000398 0.000000153 0.000000248 4 8 0.000001523 0.000000958 0.000002065 5 6 -0.000000505 -0.000003006 0.000008518 6 7 0.000001029 0.000000229 -0.000008858 7 6 0.000005786 0.000000738 0.000003653 8 8 -0.000002266 -0.000000223 -0.000002823 9 7 -0.000004099 0.000002725 0.000000407 10 6 0.000001060 -0.000002213 0.000001680 11 6 -0.000000381 -0.000001395 -0.000002763 12 1 -0.000002350 0.000003567 0.000000729 13 1 0.000000460 0.000000524 0.000000368 14 1 -0.000000963 0.000000107 -0.000000267 15 6 -0.000001506 0.000001462 0.000005142 16 6 -0.000003985 -0.000004477 0.000001301 17 1 -0.000001904 -0.000000026 -0.000001715 18 1 0.000000772 0.000000248 -0.000000112 19 1 -0.000000300 -0.000002254 0.000001012 20 9 0.000009181 -0.000000137 -0.000001789 21 9 0.000001366 0.000002669 -0.000003621 22 9 -0.000007843 0.000007207 0.000002911 23 6 -0.000003239 -0.000000691 0.000006122 24 6 0.000006476 0.000003253 0.000003345 25 6 -0.000018317 0.000003419 0.000000507 26 6 -0.000005802 -0.000004683 0.000003803 27 6 0.000025510 -0.000006976 -0.000014216 28 1 -0.000000894 0.000000538 0.000000460 29 6 0.000017128 -0.000012080 -0.000012267 30 17 0.000002599 -0.000001527 -0.000004576 31 1 -0.000000446 0.000000135 0.000000449 32 9 -0.000012603 0.000004983 0.000002676 33 7 -0.000020812 0.000001758 0.000012535 34 8 -0.000001712 0.000003505 0.000003572 35 1 0.000012917 0.000001963 -0.000000452 36 16 -0.000011878 -0.000005042 -0.000007072 37 7 0.000005897 0.000016355 0.000019069 38 8 0.000001351 -0.000002966 -0.000004008 39 8 0.000003133 -0.000001589 -0.000000965 40 6 -0.000007382 -0.000004488 -0.000004134 41 6 0.000008087 -0.000001611 -0.000005636 42 1 0.000000548 0.000005118 -0.000005192 43 1 -0.000006704 -0.000001084 0.000001846 44 1 0.000002969 -0.000003320 0.000003110 45 6 0.000002337 0.000003154 0.000002525 46 6 -0.000003887 0.000003462 0.000001577 47 1 0.000003948 -0.000000065 -0.000003409 48 1 0.000002445 -0.000002115 0.000001304 49 1 0.000000578 -0.000001339 -0.000002857 50 1 -0.000000012 0.000000469 0.000000418 51 1 -0.000000275 -0.000000423 -0.000000830 52 1 -0.000000872 -0.000000648 -0.000000473 53 1 -0.000001131 0.000000045 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025510 RMS 0.000005656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019961 RMS 0.000003787 Search for a local minimum. Step number 54 out of a maximum of 284 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 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.12D-07 DEPred=-8.16D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.59D-03 DXMaxT set to 7.26D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 ITU= 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00136 0.00168 0.00213 0.00231 0.00244 Eigenvalues --- 0.00262 0.00314 0.00414 0.00497 0.00574 Eigenvalues --- 0.00771 0.00811 0.00916 0.01005 0.01143 Eigenvalues --- 0.01211 0.01335 0.01384 0.01576 0.01607 Eigenvalues --- 0.01720 0.01796 0.02029 0.02094 0.02230 Eigenvalues --- 0.02271 0.02376 0.02599 0.02804 0.03178 Eigenvalues --- 0.04125 0.04348 0.04893 0.05181 0.05290 Eigenvalues --- 0.05331 0.05434 0.05531 0.05582 0.05615 Eigenvalues --- 0.05705 0.06062 0.06199 0.06269 0.06423 Eigenvalues --- 0.07216 0.07703 0.08631 0.11379 0.12292 Eigenvalues --- 0.12658 0.13148 0.15051 0.15415 0.15747 Eigenvalues --- 0.15874 0.15911 0.15956 0.15982 0.15989 Eigenvalues --- 0.16008 0.16024 0.16049 0.16081 0.16102 Eigenvalues --- 0.16200 0.16206 0.16592 0.17590 0.17722 Eigenvalues --- 0.18166 0.18595 0.19677 0.20673 0.21665 Eigenvalues --- 0.22675 0.22976 0.23091 0.23560 0.23687 Eigenvalues --- 0.24055 0.24221 0.24687 0.24842 0.24924 Eigenvalues --- 0.25020 0.25079 0.25160 0.25232 0.25696 Eigenvalues --- 0.26345 0.27185 0.27301 0.27667 0.28146 Eigenvalues --- 0.28353 0.28941 0.28978 0.29267 0.30652 Eigenvalues --- 0.31871 0.32421 0.32927 0.33286 0.33488 Eigenvalues --- 0.33640 0.33690 0.33753 0.33789 0.33833 Eigenvalues --- 0.33851 0.33922 0.33933 0.34049 0.34066 Eigenvalues --- 0.34115 0.34164 0.34407 0.34696 0.34765 Eigenvalues --- 0.35938 0.36173 0.36605 0.36720 0.37116 Eigenvalues --- 0.38005 0.38581 0.39305 0.39481 0.40590 Eigenvalues --- 0.41687 0.42411 0.43129 0.43833 0.44570 Eigenvalues --- 0.45342 0.48835 0.49953 0.50416 0.51796 Eigenvalues --- 0.54721 0.54810 0.55328 0.57362 0.57544 Eigenvalues --- 0.59017 0.62784 0.71514 0.72599 0.88747 Eigenvalues --- 0.89435 0.92863 1.01370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.83617237D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60538 -0.25912 -0.47726 0.18744 -0.02138 RFO-DIIS coefs: -0.06094 0.01245 -0.00620 0.02956 -0.00993 Iteration 1 RMS(Cart)= 0.00238120 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87102 -0.00000 -0.00001 -0.00001 -0.00002 2.87100 R2 2.59997 0.00000 -0.00001 0.00001 0.00000 2.59997 R3 2.85369 0.00000 0.00001 0.00003 0.00004 2.85373 R4 2.02644 0.00000 0.00002 -0.00001 0.00001 2.02645 R5 2.04286 0.00000 -0.00000 -0.00000 -0.00000 2.04286 R6 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R7 2.04630 -0.00000 -0.00000 0.00000 -0.00000 2.04630 R8 1.78829 0.00000 -0.00001 0.00001 0.00000 1.78829 R9 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 R10 2.63235 0.00000 0.00000 0.00000 0.00001 2.63235 R11 2.75242 -0.00000 0.00001 -0.00001 -0.00001 2.75242 R12 2.61906 -0.00000 -0.00001 -0.00001 -0.00002 2.61904 R13 2.69740 -0.00000 -0.00002 0.00001 -0.00001 2.69739 R14 2.25711 -0.00000 0.00000 -0.00000 -0.00000 2.25711 R15 2.61416 0.00000 -0.00004 0.00003 -0.00000 2.61416 R16 2.62325 0.00000 -0.00003 0.00002 -0.00001 2.62324 R17 2.51098 -0.00000 0.00001 -0.00001 -0.00000 2.51098 R18 2.88221 -0.00000 0.00001 -0.00003 -0.00002 2.88219 R19 2.01785 0.00000 -0.00000 0.00001 0.00000 2.01785 R20 2.59777 -0.00000 -0.00000 -0.00000 -0.00001 2.59776 R21 2.60805 -0.00000 0.00003 -0.00005 -0.00002 2.60803 R22 2.50700 0.00001 -0.00002 0.00001 -0.00001 2.50699 R23 2.47845 0.00000 -0.00000 0.00000 0.00000 2.47845 R24 2.48843 0.00001 -0.00001 0.00004 0.00003 2.48846 R25 2.63214 0.00000 0.00002 -0.00001 0.00001 2.63215 R26 2.02647 -0.00000 0.00000 -0.00000 0.00000 2.02647 R27 2.62557 -0.00001 0.00001 -0.00002 -0.00002 2.62555 R28 2.85178 -0.00000 0.00003 -0.00001 0.00002 2.85180 R29 2.61552 0.00000 0.00001 0.00000 0.00001 2.61553 R30 3.29420 -0.00000 0.00001 -0.00001 0.00000 3.29421 R31 2.59582 -0.00000 -0.00001 -0.00001 -0.00002 2.59580 R32 2.02516 0.00000 -0.00000 0.00000 0.00000 2.02516 R33 2.49159 -0.00000 0.00002 -0.00002 0.00000 2.49159 R34 2.60850 0.00001 0.00008 0.00001 0.00009 2.60858 R35 2.24366 -0.00001 -0.00000 -0.00002 -0.00003 2.24363 R36 1.88241 0.00000 0.00001 0.00001 0.00002 1.88243 R37 3.17124 0.00001 0.00004 -0.00001 0.00003 3.17127 R38 3.08708 0.00001 -0.00005 0.00012 0.00006 3.08714 R39 2.68434 0.00000 -0.00001 0.00001 -0.00001 2.68433 R40 2.68813 0.00000 0.00003 -0.00001 0.00001 2.68814 R41 2.77200 -0.00000 -0.00003 0.00004 0.00000 2.77200 R42 2.80418 -0.00001 -0.00001 0.00001 -0.00000 2.80418 R43 2.04735 0.00001 0.00001 0.00001 0.00001 2.04737 R44 2.03497 -0.00001 0.00003 -0.00004 -0.00001 2.03497 R45 2.04026 -0.00000 -0.00002 0.00000 -0.00001 2.04024 R46 2.88812 -0.00000 0.00006 -0.00007 -0.00001 2.88812 R47 2.88765 0.00000 -0.00001 0.00002 0.00000 2.88765 R48 2.04112 -0.00000 0.00001 -0.00001 -0.00000 2.04112 R49 2.05041 -0.00000 0.00001 -0.00001 -0.00000 2.05041 R50 2.04588 0.00000 -0.00000 0.00000 0.00000 2.04588 R51 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R52 2.05006 0.00000 -0.00001 0.00001 0.00000 2.05006 R53 2.04949 -0.00000 0.00001 -0.00001 0.00000 2.04949 R54 2.04920 -0.00000 0.00000 -0.00001 -0.00001 2.04919 A1 1.99080 0.00000 0.00004 -0.00003 0.00001 1.99081 A2 1.94969 -0.00000 0.00003 -0.00002 0.00001 1.94970 A3 1.90989 0.00000 0.00001 -0.00001 -0.00000 1.90988 A4 1.93295 0.00000 -0.00006 0.00004 -0.00002 1.93293 A5 1.86353 0.00000 0.00001 -0.00000 0.00001 1.86354 A6 1.80547 -0.00000 -0.00004 0.00003 -0.00001 1.80546 A7 1.91925 0.00000 -0.00002 -0.00000 -0.00002 1.91923 A8 1.89791 -0.00000 -0.00001 0.00000 -0.00000 1.89791 A9 1.95277 0.00000 0.00001 -0.00000 0.00001 1.95277 A10 1.89105 0.00000 0.00000 -0.00000 0.00000 1.89106 A11 1.90161 -0.00000 0.00000 0.00000 0.00001 1.90161 A12 1.90018 -0.00000 0.00001 0.00000 0.00001 1.90019 A13 1.94227 0.00000 -0.00005 0.00006 0.00001 1.94227 A14 2.12526 -0.00000 -0.00002 -0.00001 -0.00003 2.12523 A15 2.16945 0.00000 0.00002 -0.00000 0.00002 2.16947 A16 1.98839 0.00000 -0.00000 0.00001 0.00001 1.98840 A17 2.17947 0.00000 -0.00001 0.00000 -0.00000 2.17947 A18 2.06039 -0.00000 -0.00006 0.00002 -0.00004 2.06034 A19 2.04131 0.00000 0.00005 -0.00002 0.00003 2.04134 A20 2.10556 0.00000 0.00009 -0.00008 0.00001 2.10557 A21 2.05385 -0.00000 -0.00001 0.00000 -0.00001 2.05384 A22 2.12371 0.00000 -0.00008 0.00008 0.00000 2.12371 A23 1.96780 -0.00000 -0.00002 0.00003 0.00001 1.96781 A24 2.22551 0.00000 -0.00002 -0.00001 -0.00003 2.22548 A25 2.08895 0.00000 0.00002 -0.00001 0.00001 2.08895 A26 2.13224 0.00000 -0.00001 0.00001 0.00000 2.13224 A27 2.12473 0.00000 -0.00004 0.00005 0.00001 2.12475 A28 2.02611 -0.00001 0.00005 -0.00006 -0.00001 2.02610 A29 2.11897 -0.00000 -0.00001 0.00000 -0.00001 2.11896 A30 2.03093 -0.00000 0.00001 -0.00001 0.00000 2.03094 A31 2.13306 0.00000 -0.00000 0.00001 0.00000 2.13306 A32 2.11942 -0.00000 0.00001 0.00002 0.00002 2.11944 A33 2.09380 0.00000 -0.00002 -0.00001 -0.00003 2.09377 A34 2.06991 -0.00000 0.00002 -0.00001 0.00001 2.06992 A35 1.95641 -0.00001 0.00005 -0.00006 -0.00002 1.95639 A36 1.96585 -0.00001 0.00006 -0.00006 0.00000 1.96585 A37 1.92182 -0.00001 0.00002 -0.00006 -0.00004 1.92179 A38 1.89063 0.00000 -0.00001 0.00001 -0.00000 1.89062 A39 1.85529 0.00001 -0.00007 0.00012 0.00005 1.85534 A40 1.86846 0.00001 -0.00006 0.00007 0.00001 1.86847 A41 2.12393 -0.00000 -0.00001 0.00000 -0.00001 2.12393 A42 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08733 A43 2.07192 -0.00000 0.00001 -0.00001 0.00000 2.07192 A44 2.05725 0.00000 -0.00001 0.00001 0.00000 2.05725 A45 2.00075 0.00001 -0.00002 0.00003 0.00001 2.00076 A46 2.22475 -0.00001 0.00003 -0.00004 -0.00001 2.22474 A47 2.11747 0.00000 0.00002 -0.00002 0.00001 2.11747 A48 2.13274 -0.00000 -0.00002 0.00000 -0.00001 2.13272 A49 2.03238 0.00000 -0.00001 0.00001 0.00000 2.03238 A50 2.07272 0.00000 -0.00001 0.00001 -0.00001 2.07271 A51 2.11785 0.00000 -0.00000 -0.00000 -0.00000 2.11785 A52 2.09259 -0.00000 0.00002 -0.00001 0.00001 2.09260 A53 2.12442 0.00000 -0.00001 0.00002 0.00001 2.12443 A54 2.08004 -0.00000 -0.00000 -0.00002 -0.00002 2.08001 A55 2.07869 0.00000 0.00001 0.00001 0.00001 2.07871 A56 2.02721 -0.00001 0.00001 -0.00008 -0.00007 2.02714 A57 2.10689 0.00001 -0.00002 0.00005 0.00003 2.10691 A58 2.14493 0.00000 0.00001 0.00003 0.00004 2.14497 A59 2.08237 -0.00000 -0.00014 -0.00007 -0.00021 2.08216 A60 2.14509 0.00000 -0.00006 0.00000 -0.00006 2.14503 A61 1.97832 0.00000 -0.00014 0.00000 -0.00014 1.97818 A62 1.70387 0.00000 0.00002 -0.00003 -0.00001 1.70387 A63 1.87331 0.00000 -0.00008 0.00009 0.00002 1.87332 A64 1.91390 -0.00000 0.00003 -0.00004 -0.00001 1.91389 A65 1.94931 0.00000 0.00001 0.00004 0.00005 1.94935 A66 1.88290 0.00000 0.00002 -0.00003 -0.00002 1.88288 A67 2.09923 -0.00000 0.00001 -0.00004 -0.00003 2.09921 A68 2.03811 0.00002 -0.00004 -0.00001 -0.00004 2.03807 A69 2.03756 -0.00002 -0.00012 -0.00005 -0.00017 2.03739 A70 2.07035 0.00000 -0.00007 -0.00002 -0.00008 2.07027 A71 1.96478 0.00001 -0.00000 0.00009 0.00009 1.96487 A72 1.91588 -0.00000 0.00002 -0.00004 -0.00003 1.91585 A73 1.88176 -0.00001 -0.00007 0.00001 -0.00006 1.88170 A74 1.90025 -0.00000 -0.00000 -0.00000 -0.00001 1.90024 A75 1.90266 0.00000 0.00003 -0.00001 0.00002 1.90268 A76 1.89739 -0.00000 0.00003 -0.00005 -0.00002 1.89737 A77 1.96508 -0.00000 0.00007 -0.00003 0.00004 1.96512 A78 1.92314 0.00001 -0.00006 0.00011 0.00005 1.92319 A79 1.84940 -0.00000 -0.00003 -0.00002 -0.00005 1.84935 A80 1.96034 -0.00001 0.00001 -0.00007 -0.00006 1.96028 A81 1.88267 0.00000 0.00006 -0.00004 0.00002 1.88269 A82 1.87716 0.00000 -0.00004 0.00006 0.00001 1.87717 A83 1.91330 -0.00000 0.00002 -0.00007 -0.00004 1.91326 A84 1.93353 0.00000 0.00004 -0.00001 0.00003 1.93356 A85 1.94971 0.00000 -0.00000 0.00001 0.00001 1.94971 A86 1.88817 0.00000 -0.00002 0.00001 -0.00001 1.88816 A87 1.87701 0.00000 -0.00003 0.00003 -0.00000 1.87701 A88 1.90026 0.00000 -0.00001 0.00003 0.00002 1.90028 A89 1.91178 -0.00000 -0.00010 0.00006 -0.00004 1.91174 A90 1.96012 -0.00000 -0.00001 0.00001 -0.00000 1.96012 A91 1.93732 0.00000 0.00007 -0.00006 0.00001 1.93733 A92 1.87437 0.00000 -0.00000 -0.00001 -0.00001 1.87436 A93 1.88765 0.00000 0.00001 0.00000 0.00001 1.88767 A94 1.89016 0.00000 0.00004 -0.00001 0.00003 1.89019 D1 3.06267 0.00000 0.00005 -0.00009 -0.00004 3.06263 D2 0.99468 0.00000 0.00006 -0.00009 -0.00003 0.99465 D3 -1.10480 0.00000 0.00005 -0.00009 -0.00004 -1.10485 D4 -1.01192 0.00000 0.00003 -0.00008 -0.00005 -1.01197 D5 -3.07990 0.00000 0.00004 -0.00008 -0.00004 -3.07994 D6 1.10380 0.00000 0.00003 -0.00008 -0.00005 1.10374 D7 0.97675 -0.00000 0.00000 -0.00006 -0.00006 0.97669 D8 -1.09124 -0.00000 0.00001 -0.00006 -0.00005 -1.09128 D9 3.09247 -0.00000 0.00000 -0.00006 -0.00006 3.09241 D10 0.44292 -0.00000 0.00009 0.00003 0.00012 0.44304 D11 -1.77438 -0.00000 0.00007 0.00005 0.00012 -1.77426 D12 2.55481 0.00000 0.00013 -0.00000 0.00013 2.55494 D13 1.50902 -0.00000 0.00004 -0.00007 -0.00003 1.50899 D14 -1.67971 -0.00000 -0.00041 0.00005 -0.00036 -1.68006 D15 -2.53440 -0.00000 0.00008 -0.00010 -0.00003 -2.53443 D16 0.56006 -0.00000 -0.00038 0.00002 -0.00035 0.55970 D17 -0.54349 -0.00000 0.00005 -0.00007 -0.00003 -0.54351 D18 2.55097 -0.00000 -0.00041 0.00005 -0.00035 2.55061 D19 3.11920 -0.00000 -0.00031 -0.00003 -0.00035 3.11886 D20 0.04804 -0.00000 0.00001 -0.00004 -0.00003 0.04801 D21 -0.00931 -0.00000 -0.00026 -0.00009 -0.00035 -0.00966 D22 -3.08047 -0.00000 0.00007 -0.00010 -0.00003 -3.08051 D23 3.12230 0.00000 0.00018 0.00002 0.00020 3.12250 D24 -0.04160 0.00000 0.00002 0.00003 0.00005 -0.04155 D25 -0.03275 0.00000 0.00012 0.00008 0.00020 -0.03255 D26 3.08653 0.00000 -0.00004 0.00010 0.00005 3.08658 D27 -3.07588 -0.00000 0.00022 0.00000 0.00023 -3.07566 D28 0.07825 0.00000 0.00031 0.00001 0.00033 0.07858 D29 -0.00402 -0.00000 -0.00010 0.00001 -0.00009 -0.00411 D30 -3.13307 0.00000 -0.00001 0.00002 0.00001 -3.13306 D31 -1.42899 -0.00000 -0.00207 -0.00009 -0.00216 -1.43115 D32 1.70131 -0.00000 -0.00207 -0.00010 -0.00218 1.69914 D33 1.77741 -0.00000 -0.00177 -0.00009 -0.00187 1.77555 D34 -1.37546 -0.00000 -0.00178 -0.00011 -0.00189 -1.37735 D35 2.99255 0.00000 -0.00064 0.00020 -0.00044 2.99211 D36 -0.10600 0.00000 -0.00022 0.00008 -0.00014 -0.10614 D37 -0.13636 0.00000 -0.00055 0.00021 -0.00034 -0.13670 D38 3.04827 0.00000 -0.00013 0.00009 -0.00004 3.04823 D39 -3.02261 -0.00000 0.00059 -0.00022 0.00036 -3.02225 D40 0.13464 -0.00000 0.00070 -0.00016 0.00054 0.13517 D41 0.06894 -0.00000 0.00010 -0.00009 0.00002 0.06896 D42 -3.05700 -0.00000 0.00021 -0.00003 0.00019 -3.05681 D43 0.00348 -0.00000 -0.00005 0.00000 -0.00005 0.00342 D44 -3.11449 -0.00000 0.00012 -0.00001 0.00011 -3.11438 D45 3.13024 -0.00000 -0.00016 -0.00006 -0.00021 3.13003 D46 0.01228 0.00000 0.00002 -0.00007 -0.00005 0.01222 D47 0.70520 -0.00000 -0.00032 -0.00004 -0.00036 0.70485 D48 -1.43236 0.00000 -0.00038 0.00004 -0.00034 -1.43270 D49 2.76669 0.00000 -0.00036 0.00003 -0.00033 2.76636 D50 -2.42164 -0.00000 -0.00021 0.00002 -0.00020 -2.42183 D51 1.72399 -0.00000 -0.00028 0.00010 -0.00018 1.72381 D52 -0.36015 0.00000 -0.00025 0.00008 -0.00017 -0.36032 D53 3.10835 0.00000 0.00001 0.00003 0.00004 3.10839 D54 -0.02858 -0.00000 0.00001 -0.00004 -0.00003 -0.02861 D55 -0.02210 0.00000 0.00001 0.00005 0.00006 -0.02204 D56 3.12415 -0.00000 0.00001 -0.00002 -0.00001 3.12414 D57 -3.14013 0.00000 0.00000 0.00018 0.00018 -3.13995 D58 0.01049 -0.00001 0.00006 -0.00026 -0.00020 0.01029 D59 -0.00951 0.00000 0.00000 0.00016 0.00016 -0.00934 D60 3.14111 -0.00001 0.00006 -0.00028 -0.00022 3.14089 D61 0.03805 -0.00000 -0.00002 -0.00019 -0.00021 0.03784 D62 -3.13288 -0.00000 0.00007 -0.00019 -0.00012 -3.13300 D63 -3.10816 -0.00000 -0.00002 -0.00012 -0.00014 -3.10830 D64 0.00409 -0.00000 0.00007 -0.00011 -0.00005 0.00404 D65 -0.02343 0.00000 0.00001 0.00013 0.00014 -0.02329 D66 3.07939 -0.00000 0.00004 -0.00011 -0.00007 3.07933 D67 -3.13142 0.00000 -0.00008 0.00012 0.00004 -3.13139 D68 -0.02860 -0.00000 -0.00006 -0.00012 -0.00017 -0.02877 D69 2.33523 -0.00000 0.00007 -0.00026 -0.00018 2.33505 D70 -0.71124 -0.00000 0.00011 -0.00020 -0.00009 -0.71133 D71 -0.83904 0.00000 0.00017 -0.00025 -0.00008 -0.83912 D72 2.39768 0.00000 0.00020 -0.00019 0.00001 2.39768 D73 -0.00643 0.00000 -0.00000 0.00007 0.00007 -0.00635 D74 3.12724 -0.00000 -0.00000 0.00003 0.00002 3.12727 D75 -3.11138 0.00001 -0.00003 0.00030 0.00027 -3.11111 D76 0.02229 0.00000 -0.00003 0.00025 0.00022 0.02251 D77 0.02349 -0.00000 -0.00001 -0.00022 -0.00023 0.02326 D78 -3.12712 0.00001 -0.00006 0.00022 0.00016 -3.12696 D79 -3.11029 -0.00000 -0.00000 -0.00018 -0.00018 -3.11047 D80 0.02228 0.00001 -0.00006 0.00026 0.00020 0.02248 D81 0.35338 0.00000 0.00049 0.00020 0.00069 0.35406 D82 3.05472 -0.00000 -0.00046 0.00001 -0.00044 3.05428 D83 -2.88562 0.00000 0.00045 0.00014 0.00059 -2.88502 D84 -0.18427 -0.00000 -0.00049 -0.00005 -0.00054 -0.18481 D85 3.05849 0.00000 0.00007 -0.00002 0.00004 3.05853 D86 1.04060 -0.00000 0.00008 -0.00009 -0.00001 1.04059 D87 -1.26757 0.00000 0.00010 -0.00008 0.00002 -1.26755 D88 -0.49981 -0.00001 -0.00083 -0.00022 -0.00104 -0.50085 D89 -2.51770 -0.00001 -0.00082 -0.00028 -0.00110 -2.51879 D90 1.45732 -0.00000 -0.00079 -0.00028 -0.00107 1.45625 D91 2.26441 -0.00000 0.00064 -0.00010 0.00054 2.26495 D92 -1.42225 -0.00000 0.00024 -0.00024 -0.00000 -1.42225 D93 -2.06174 0.00000 0.00056 0.00000 0.00057 -2.06117 D94 0.53479 -0.00000 0.00016 -0.00014 0.00003 0.53482 D95 0.28228 0.00000 0.00059 -0.00004 0.00055 0.28284 D96 2.87881 -0.00000 0.00020 -0.00018 0.00002 2.87882 D97 1.25173 -0.00000 -0.00028 0.00001 -0.00027 1.25146 D98 -0.86798 -0.00001 -0.00028 -0.00002 -0.00030 -0.86829 D99 -2.93218 -0.00000 -0.00029 0.00006 -0.00023 -2.93241 D100 -1.33424 0.00001 0.00014 0.00016 0.00030 -1.33394 D101 2.82923 0.00000 0.00014 0.00014 0.00028 2.82951 D102 0.76504 0.00001 0.00014 0.00021 0.00035 0.76538 D103 -1.64578 -0.00000 0.00038 0.00010 0.00048 -1.64530 D104 2.43403 0.00000 0.00037 0.00012 0.00050 2.43452 D105 0.40830 -0.00000 0.00047 0.00002 0.00049 0.40879 D106 0.94037 0.00000 -0.00001 -0.00004 -0.00006 0.94031 D107 -1.26302 0.00000 -0.00002 -0.00002 -0.00004 -1.26306 D108 2.99444 -0.00000 0.00008 -0.00012 -0.00005 2.99440 D109 3.05134 -0.00000 -0.00007 -0.00017 -0.00023 3.05111 D110 0.96880 -0.00000 -0.00008 -0.00013 -0.00021 0.96858 D111 -1.15304 -0.00000 -0.00009 -0.00017 -0.00026 -1.15331 D112 -1.04862 0.00000 -0.00009 -0.00010 -0.00019 -1.04881 D113 -3.13116 0.00000 -0.00011 -0.00007 -0.00017 -3.13133 D114 1.03018 0.00000 -0.00011 -0.00011 -0.00022 1.02996 D115 1.01702 0.00000 -0.00011 -0.00010 -0.00020 1.01681 D116 -1.06552 0.00000 -0.00012 -0.00006 -0.00018 -1.06571 D117 3.09582 0.00000 -0.00013 -0.00010 -0.00023 3.09559 D118 -3.01999 -0.00000 0.00028 -0.00018 0.00010 -3.01989 D119 1.18211 -0.00000 0.00035 -0.00022 0.00013 1.18224 D120 -0.93670 -0.00000 0.00027 -0.00017 0.00009 -0.93660 D121 1.05714 0.00000 0.00023 -0.00017 0.00006 1.05720 D122 -1.02394 0.00000 0.00031 -0.00021 0.00010 -1.02384 D123 3.14043 0.00000 0.00022 -0.00016 0.00006 3.14049 D124 -1.01174 0.00000 0.00019 -0.00012 0.00007 -1.01167 D125 -3.09283 0.00000 0.00027 -0.00016 0.00011 -3.09272 D126 1.07155 -0.00000 0.00018 -0.00011 0.00007 1.07161 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.012298 0.001800 NO RMS Displacement 0.002381 0.001200 NO Predicted change in Energy=-3.971943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.331123 0.746745 1.528316 2 6 0 -6.121884 1.906688 0.947446 3 8 0 -6.106028 -0.204840 2.150378 4 8 0 -1.554061 -1.471372 -1.820975 5 6 0 -2.424120 -1.010788 -1.150417 6 7 0 -2.229363 0.134389 -0.381627 7 6 0 -3.201197 0.738839 0.400039 8 8 0 -2.970563 1.758625 0.977498 9 7 0 -4.430597 0.111860 0.495621 10 6 0 -4.692284 -1.010037 -0.278884 11 6 0 -3.770802 -1.558786 -1.063313 12 1 0 -4.644512 1.116289 2.264480 13 1 0 -5.446666 2.649932 0.547067 14 1 0 -6.702430 2.364895 1.741082 15 6 0 -0.963253 0.788719 -0.460892 16 6 0 -6.065828 -1.672907 -0.292634 17 1 0 -3.978222 -2.407054 -1.677818 18 1 0 -6.794764 1.583763 0.162888 19 1 0 -6.987420 -0.208936 1.805914 20 9 0 -7.049475 -0.782727 -0.292962 21 9 0 -6.244696 -2.484711 0.721822 22 9 0 -6.213035 -2.386889 -1.389273 23 6 0 0.117012 0.350675 0.267719 24 6 0 1.364875 0.960922 0.165079 25 6 0 1.480772 2.066220 -0.668746 26 6 0 0.401357 2.533523 -1.398239 27 6 0 -0.801183 1.878065 -1.292616 28 1 0 0.004886 -0.484339 0.931148 29 6 0 2.439416 0.344389 1.026851 30 17 0 2.964204 2.970594 -0.811400 31 1 0 0.486984 3.393825 -2.031501 32 9 0 -1.829556 2.307348 -1.997307 33 7 0 3.654280 0.114718 0.412955 34 8 0 2.200321 -0.007385 2.135328 35 1 0 3.881845 0.612770 -0.419182 36 16 0 5.001362 -0.448987 1.239906 37 7 0 5.991741 -0.617395 -0.048341 38 8 0 4.656041 -1.705889 1.804476 39 8 0 5.526225 0.586549 2.061912 40 6 0 7.323445 -0.011662 0.058337 41 6 0 5.836036 -1.854553 -0.852821 42 1 0 7.970145 -0.546705 0.743396 43 1 0 7.233827 1.009166 0.389249 44 1 0 7.769428 -0.019158 -0.924867 45 6 0 6.799046 -2.960280 -0.421824 46 6 0 5.950934 -1.533075 -2.342276 47 1 0 4.829634 -2.202175 -0.671270 48 1 0 6.583325 -3.867802 -0.976047 49 1 0 6.689847 -3.174979 0.633676 50 1 0 7.832001 -2.693133 -0.620806 51 1 0 5.714137 -2.417841 -2.923660 52 1 0 6.951757 -1.220915 -2.620021 53 1 0 5.258600 -0.747777 -2.624889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314330 0.0427330 0.0407054 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.6997052480 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000092 -0.000020 0.000027 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) = -2614.35122419 A.U. after 8 cycles NFock= 8 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 0.000000334 -0.000000304 -0.000000671 2 6 0.000000224 0.000002178 0.000001651 3 8 -0.000000183 0.000003921 -0.000002172 4 8 -0.000001648 0.000003934 0.000001021 5 6 0.000003118 -0.000000553 0.000000475 6 7 -0.000006935 -0.000006108 0.000000327 7 6 0.000004453 0.000001489 -0.000004123 8 8 0.000001115 -0.000002329 0.000001012 9 7 0.000000215 -0.000006916 -0.000005025 10 6 0.000001368 0.000007913 0.000007303 11 6 0.000000132 0.000001011 0.000000765 12 1 -0.000001236 0.000001979 -0.000000751 13 1 0.000001175 0.000000356 0.000001907 14 1 -0.000001014 -0.000000416 0.000000139 15 6 0.000000993 0.000000870 -0.000003173 16 6 -0.000008741 0.000004516 -0.000001425 17 1 -0.000000279 0.000000776 -0.000002146 18 1 0.000000135 -0.000000630 -0.000000035 19 1 0.000002670 -0.000001763 0.000000707 20 9 0.000000106 -0.000002420 0.000005975 21 9 -0.000001853 -0.000001452 -0.000000400 22 9 0.000006426 -0.000006017 -0.000003940 23 6 0.000003766 -0.000000181 0.000002626 24 6 -0.000006872 0.000000857 -0.000000695 25 6 0.000007038 -0.000002666 -0.000006444 26 6 0.000003556 -0.000000500 -0.000001209 27 6 -0.000014192 0.000004728 0.000010888 28 1 0.000000102 -0.000002187 -0.000001718 29 6 0.000003729 -0.000000187 0.000001974 30 17 -0.000002314 0.000001191 -0.000000109 31 1 -0.000000057 0.000000094 0.000000366 32 9 0.000005870 -0.000002785 -0.000005215 33 7 -0.000009689 0.000005465 0.000002022 34 8 0.000000562 -0.000001461 -0.000001530 35 1 0.000001104 0.000002672 -0.000000638 36 16 0.000006754 0.000000069 -0.000005821 37 7 -0.000002497 0.000005365 0.000007334 38 8 -0.000001216 -0.000006549 0.000000283 39 8 0.000003194 0.000000956 0.000000884 40 6 0.000003195 -0.000004343 -0.000000130 41 6 0.000002570 -0.000000050 -0.000001839 42 1 -0.000002223 -0.000001917 -0.000000011 43 1 -0.000002424 -0.000000501 0.000000239 44 1 0.000000154 0.000003105 0.000002484 45 6 -0.000003000 0.000000391 -0.000000138 46 6 -0.000001235 -0.000000901 -0.000002393 47 1 -0.000001843 0.000000003 0.000001279 48 1 0.000000604 -0.000000291 -0.000000348 49 1 -0.000000444 0.000000085 -0.000000601 50 1 0.000001314 -0.000000115 -0.000000274 51 1 0.000000967 0.000000259 0.000000145 52 1 0.000001147 -0.000000527 0.000000022 53 1 0.000001807 -0.000000111 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014192 RMS 0.000003324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013901 RMS 0.000002498 Search for a local minimum. Step number 55 out of a maximum of 284 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -3.73D-08 DEPred=-3.97D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 5.18D-03 DXMaxT set to 7.26D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00144 0.00167 0.00214 0.00231 0.00247 Eigenvalues --- 0.00268 0.00315 0.00394 0.00502 0.00584 Eigenvalues --- 0.00669 0.00814 0.00931 0.01037 0.01143 Eigenvalues --- 0.01214 0.01336 0.01387 0.01573 0.01607 Eigenvalues --- 0.01718 0.01792 0.02029 0.02097 0.02248 Eigenvalues --- 0.02273 0.02390 0.02600 0.02811 0.03354 Eigenvalues --- 0.04139 0.04342 0.04874 0.05194 0.05296 Eigenvalues --- 0.05334 0.05431 0.05528 0.05582 0.05616 Eigenvalues --- 0.05702 0.06096 0.06203 0.06260 0.06439 Eigenvalues --- 0.07215 0.07696 0.08630 0.11372 0.12322 Eigenvalues --- 0.12639 0.13203 0.15069 0.15422 0.15758 Eigenvalues --- 0.15876 0.15910 0.15955 0.15980 0.16001 Eigenvalues --- 0.16017 0.16026 0.16055 0.16079 0.16093 Eigenvalues --- 0.16196 0.16209 0.16626 0.17583 0.17718 Eigenvalues --- 0.18264 0.18561 0.19652 0.20704 0.21692 Eigenvalues --- 0.22671 0.22982 0.23116 0.23567 0.23689 Eigenvalues --- 0.24008 0.24233 0.24800 0.24853 0.24921 Eigenvalues --- 0.25020 0.25083 0.25156 0.25250 0.25657 Eigenvalues --- 0.26301 0.27260 0.27319 0.27829 0.28261 Eigenvalues --- 0.28353 0.28886 0.28992 0.29322 0.30692 Eigenvalues --- 0.31935 0.32527 0.32952 0.33317 0.33471 Eigenvalues --- 0.33650 0.33690 0.33753 0.33786 0.33836 Eigenvalues --- 0.33858 0.33929 0.33935 0.34052 0.34083 Eigenvalues --- 0.34114 0.34209 0.34410 0.34706 0.34743 Eigenvalues --- 0.35917 0.36239 0.36763 0.37018 0.37212 Eigenvalues --- 0.38043 0.38580 0.39325 0.39477 0.40640 Eigenvalues --- 0.41693 0.42386 0.43163 0.43819 0.44708 Eigenvalues --- 0.45391 0.48851 0.49956 0.50448 0.52106 Eigenvalues --- 0.54630 0.54797 0.55335 0.57312 0.57552 Eigenvalues --- 0.59025 0.62735 0.71527 0.72600 0.88744 Eigenvalues --- 0.89489 0.92923 1.00379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.70528767D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86611 0.25120 -0.09499 -0.02931 -0.01684 RFO-DIIS coefs: 0.02384 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058112 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87100 0.00000 0.00000 0.00001 0.00001 2.87101 R2 2.59997 -0.00000 -0.00000 -0.00000 -0.00000 2.59997 R3 2.85373 -0.00000 -0.00000 0.00000 -0.00000 2.85373 R4 2.02645 0.00000 -0.00000 0.00000 -0.00000 2.02645 R5 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R6 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R7 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 R8 1.78829 0.00000 -0.00000 0.00000 0.00000 1.78829 R9 2.25091 0.00000 -0.00000 0.00000 0.00000 2.25091 R10 2.63235 -0.00000 -0.00000 -0.00000 -0.00000 2.63235 R11 2.75242 -0.00000 0.00000 -0.00000 -0.00000 2.75241 R12 2.61904 0.00000 -0.00000 0.00001 0.00000 2.61905 R13 2.69739 0.00000 -0.00000 0.00000 0.00000 2.69739 R14 2.25711 0.00000 0.00000 -0.00000 -0.00000 2.25711 R15 2.61416 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R16 2.62324 0.00001 0.00000 0.00000 0.00000 2.62325 R17 2.51098 0.00000 0.00000 0.00000 0.00000 2.51098 R18 2.88219 0.00001 0.00000 0.00001 0.00001 2.88221 R19 2.01785 -0.00000 -0.00000 -0.00000 -0.00000 2.01785 R20 2.59776 -0.00000 -0.00000 0.00000 -0.00000 2.59775 R21 2.60803 0.00000 0.00000 0.00000 0.00000 2.60804 R22 2.50699 0.00000 -0.00000 0.00001 0.00001 2.50700 R23 2.47845 0.00000 -0.00000 0.00000 0.00000 2.47845 R24 2.48846 -0.00001 -0.00000 -0.00000 -0.00001 2.48845 R25 2.63215 0.00000 0.00001 -0.00000 0.00000 2.63215 R26 2.02647 0.00000 -0.00000 0.00000 0.00000 2.02647 R27 2.62555 -0.00000 -0.00000 -0.00001 -0.00001 2.62554 R28 2.85180 -0.00000 0.00000 -0.00001 -0.00001 2.85179 R29 2.61553 0.00000 0.00000 0.00000 0.00001 2.61553 R30 3.29421 0.00000 0.00000 0.00000 0.00000 3.29421 R31 2.59580 0.00000 -0.00000 0.00000 -0.00000 2.59580 R32 2.02516 0.00000 -0.00000 0.00000 0.00000 2.02516 R33 2.49159 -0.00000 0.00000 -0.00000 -0.00000 2.49159 R34 2.60858 0.00000 -0.00001 0.00002 0.00001 2.60859 R35 2.24363 0.00000 0.00000 -0.00000 0.00000 2.24363 R36 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 R37 3.17127 -0.00001 -0.00001 0.00000 -0.00001 3.17127 R38 3.08714 0.00000 0.00000 0.00001 0.00001 3.08715 R39 2.68433 0.00000 -0.00000 0.00000 0.00000 2.68434 R40 2.68814 0.00000 -0.00000 0.00000 0.00000 2.68814 R41 2.77200 -0.00000 -0.00001 -0.00001 -0.00002 2.77198 R42 2.80418 -0.00000 -0.00000 -0.00001 -0.00001 2.80417 R43 2.04737 0.00000 0.00000 0.00000 0.00001 2.04737 R44 2.03497 -0.00000 -0.00000 -0.00001 -0.00001 2.03496 R45 2.04024 0.00000 0.00000 0.00001 0.00001 2.04025 R46 2.88812 0.00000 0.00000 0.00000 0.00000 2.88812 R47 2.88765 -0.00000 0.00000 -0.00000 -0.00000 2.88765 R48 2.04112 0.00000 0.00000 -0.00000 -0.00000 2.04112 R49 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R50 2.04588 0.00000 -0.00000 0.00000 0.00000 2.04589 R51 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R52 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R53 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R54 2.04919 0.00000 0.00000 0.00000 0.00001 2.04919 A1 1.99081 -0.00000 0.00000 0.00001 0.00001 1.99082 A2 1.94970 -0.00000 0.00000 -0.00002 -0.00002 1.94968 A3 1.90988 0.00000 -0.00000 0.00002 0.00002 1.90990 A4 1.93293 0.00000 0.00000 0.00001 0.00001 1.93294 A5 1.86354 -0.00000 -0.00001 0.00002 0.00001 1.86355 A6 1.80546 -0.00000 -0.00000 -0.00003 -0.00003 1.80544 A7 1.91923 0.00000 -0.00001 0.00002 0.00002 1.91925 A8 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A9 1.95277 -0.00000 0.00001 -0.00001 -0.00000 1.95277 A10 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89105 A11 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90161 A12 1.90019 -0.00000 -0.00000 -0.00000 -0.00001 1.90018 A13 1.94227 -0.00000 -0.00001 0.00001 0.00000 1.94228 A14 2.12523 -0.00000 0.00000 -0.00000 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-0.00001 0.00038 -1.43077 D32 1.69914 0.00000 0.00040 -0.00002 0.00038 1.69952 D33 1.77555 0.00000 0.00045 -0.00002 0.00043 1.77598 D34 -1.37735 0.00000 0.00046 -0.00003 0.00044 -1.37691 D35 2.99211 0.00000 0.00001 0.00016 0.00018 2.99229 D36 -0.10614 0.00000 -0.00003 0.00008 0.00006 -0.10609 D37 -0.13670 0.00000 0.00002 0.00011 0.00013 -0.13656 D38 3.04823 -0.00000 -0.00002 0.00003 0.00001 3.04824 D39 -3.02225 -0.00000 -0.00006 -0.00014 -0.00020 -3.02244 D40 0.13517 -0.00000 -0.00007 -0.00027 -0.00034 0.13483 D41 0.06896 -0.00000 -0.00001 -0.00005 -0.00006 0.06890 D42 -3.05681 -0.00000 -0.00002 -0.00018 -0.00020 -3.05701 D43 0.00342 -0.00000 0.00000 -0.00004 -0.00003 0.00339 D44 -3.11438 -0.00000 -0.00000 -0.00008 -0.00008 -3.11446 D45 3.13003 0.00000 0.00002 0.00009 0.00010 3.13014 D46 0.01222 0.00000 0.00001 0.00004 0.00005 0.01228 D47 0.70485 0.00000 0.00004 0.00018 0.00022 0.70507 D48 -1.43270 0.00000 0.00004 0.00017 0.00022 -1.43248 D49 2.76636 0.00000 0.00004 0.00017 0.00021 2.76657 D50 -2.42183 0.00000 0.00003 0.00005 0.00009 -2.42175 D51 1.72381 -0.00000 0.00003 0.00005 0.00008 1.72389 D52 -0.36032 -0.00000 0.00003 0.00005 0.00008 -0.36024 D53 3.10839 -0.00000 -0.00001 -0.00001 -0.00002 3.10837 D54 -0.02861 0.00000 0.00001 -0.00002 -0.00001 -0.02861 D55 -0.02204 -0.00000 -0.00002 -0.00001 -0.00003 -0.02207 D56 3.12414 0.00000 0.00000 -0.00001 -0.00001 3.12413 D57 -3.13995 -0.00000 -0.00005 -0.00002 -0.00007 -3.14002 D58 0.01029 0.00000 0.00006 0.00005 0.00012 0.01040 D59 -0.00934 -0.00000 -0.00004 -0.00002 -0.00007 -0.00941 D60 3.14089 0.00000 0.00007 0.00005 0.00012 3.14101 D61 0.03784 0.00000 0.00006 0.00003 0.00009 0.03793 D62 -3.13300 0.00000 0.00004 0.00002 0.00006 -3.13293 D63 -3.10830 0.00000 0.00004 0.00003 0.00007 -3.10823 D64 0.00404 0.00000 0.00002 0.00002 0.00005 0.00409 D65 -0.02329 -0.00000 -0.00004 -0.00002 -0.00006 -0.02335 D66 3.07933 0.00000 0.00001 0.00001 0.00001 3.07934 D67 -3.13139 -0.00000 -0.00002 -0.00001 -0.00003 -3.13142 D68 -0.02877 0.00000 0.00002 0.00002 0.00004 -0.02873 D69 2.33505 -0.00000 0.00006 -0.00015 -0.00009 2.33495 D70 -0.71133 -0.00000 0.00004 -0.00013 -0.00009 -0.71142 D71 -0.83912 -0.00000 0.00004 -0.00016 -0.00012 -0.83924 D72 2.39768 -0.00000 0.00003 -0.00014 -0.00011 2.39757 D73 -0.00635 -0.00000 -0.00002 -0.00001 -0.00003 -0.00638 D74 3.12727 0.00000 -0.00001 -0.00000 -0.00002 3.12725 D75 -3.11111 -0.00000 -0.00006 -0.00003 -0.00009 -3.11120 D76 0.02251 -0.00000 -0.00005 -0.00003 -0.00008 0.02243 D77 0.02326 0.00000 0.00006 0.00003 0.00009 0.02336 D78 -3.12696 -0.00000 -0.00005 -0.00004 -0.00009 -3.12706 D79 -3.11047 0.00000 0.00006 0.00002 0.00008 -3.11039 D80 0.02248 -0.00000 -0.00006 -0.00005 -0.00011 0.02238 D81 0.35406 0.00000 -0.00008 0.00010 0.00002 0.35408 D82 3.05428 -0.00000 0.00004 -0.00011 -0.00007 3.05421 D83 -2.88502 0.00000 -0.00007 0.00008 0.00001 -2.88501 D84 -0.18481 -0.00000 0.00006 -0.00013 -0.00007 -0.18488 D85 3.05853 0.00000 -0.00002 0.00003 0.00001 3.05854 D86 1.04059 -0.00000 -0.00002 0.00004 0.00002 1.04061 D87 -1.26755 -0.00000 -0.00001 0.00002 0.00000 -1.26755 D88 -0.50085 0.00000 0.00010 -0.00017 -0.00007 -0.50092 D89 -2.51879 -0.00000 0.00010 -0.00016 -0.00006 -2.51886 D90 1.45625 -0.00000 0.00011 -0.00019 -0.00008 1.45617 D91 2.26495 0.00000 0.00013 0.00001 0.00014 2.26509 D92 -1.42225 0.00000 0.00001 0.00005 0.00006 -1.42220 D93 -2.06117 -0.00000 0.00012 -0.00001 0.00011 -2.06106 D94 0.53482 -0.00000 -0.00001 0.00003 0.00003 0.53484 D95 0.28284 0.00000 0.00013 0.00001 0.00015 0.28298 D96 2.87882 0.00000 0.00001 0.00006 0.00006 2.87888 D97 1.25146 0.00000 0.00011 0.00004 0.00015 1.25161 D98 -0.86829 0.00000 0.00011 0.00005 0.00016 -0.86813 D99 -2.93241 0.00000 0.00012 0.00005 0.00016 -2.93224 D100 -1.33394 -0.00000 0.00024 -0.00000 0.00024 -1.33370 D101 2.82951 0.00000 0.00024 0.00000 0.00024 2.82975 D102 0.76538 -0.00000 0.00025 0.00000 0.00025 0.76563 D103 -1.64530 -0.00000 0.00009 -0.00011 -0.00002 -1.64532 D104 2.43452 -0.00000 0.00010 -0.00011 -0.00002 2.43450 D105 0.40879 0.00000 0.00010 -0.00011 -0.00001 0.40878 D106 0.94031 -0.00000 -0.00003 -0.00007 -0.00010 0.94021 D107 -1.26306 -0.00000 -0.00002 -0.00008 -0.00010 -1.26315 D108 2.99440 0.00000 -0.00001 -0.00008 -0.00009 2.99430 D109 3.05111 0.00000 0.00000 -0.00000 -0.00000 3.05111 D110 0.96858 0.00000 0.00000 -0.00001 -0.00000 0.96858 D111 -1.15331 0.00000 -0.00001 0.00001 0.00000 -1.15331 D112 -1.04881 -0.00000 -0.00001 -0.00001 -0.00002 -1.04883 D113 -3.13133 -0.00000 -0.00001 -0.00001 -0.00002 -3.13135 D114 1.02996 -0.00000 -0.00001 -0.00000 -0.00002 1.02995 D115 1.01681 -0.00000 -0.00002 0.00000 -0.00002 1.01680 D116 -1.06571 -0.00000 -0.00002 -0.00000 -0.00002 -1.06573 D117 3.09559 -0.00000 -0.00003 0.00001 -0.00002 3.09557 D118 -3.01989 0.00000 0.00004 -0.00004 0.00001 -3.01989 D119 1.18224 -0.00000 0.00006 -0.00005 0.00000 1.18225 D120 -0.93660 0.00000 0.00004 -0.00003 0.00001 -0.93659 D121 1.05720 -0.00000 0.00004 -0.00003 0.00001 1.05722 D122 -1.02384 -0.00000 0.00005 -0.00004 0.00001 -1.02384 D123 3.14049 0.00000 0.00004 -0.00002 0.00002 3.14051 D124 -1.01167 0.00000 0.00005 -0.00004 0.00001 -1.01166 D125 -3.09272 -0.00000 0.00006 -0.00005 0.00001 -3.09272 D126 1.07161 0.00000 0.00005 -0.00003 0.00001 1.07163 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003161 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-8.470720D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.331535 0.747437 1.527471 2 6 0 -6.122232 1.906978 0.945703 3 8 0 -6.106521 -0.203834 2.149908 4 8 0 -1.553661 -1.471905 -1.820137 5 6 0 -2.423854 -1.011151 -1.149866 6 7 0 -2.229301 0.134310 -0.381450 7 6 0 -3.201319 0.739021 0.399788 8 8 0 -2.970870 1.759066 0.976862 9 7 0 -4.430705 0.112020 0.495368 10 6 0 -4.692162 -1.010233 -0.278704 11 6 0 -3.770494 -1.559243 -1.062735 12 1 0 -4.645111 1.117458 2.263571 13 1 0 -5.446979 2.650028 0.545021 14 1 0 -6.702995 2.365630 1.738924 15 6 0 -0.963216 0.788691 -0.460727 16 6 0 -6.065608 -1.673325 -0.292263 17 1 0 -3.977711 -2.407836 -1.676858 18 1 0 -6.794912 1.583525 0.161191 19 1 0 -6.987831 -0.208195 1.805236 20 9 0 -7.049391 -0.783289 -0.293278 21 9 0 -6.244507 -2.484547 0.722652 22 9 0 -6.212571 -2.387986 -1.388488 23 6 0 0.117059 0.350693 0.267892 24 6 0 1.364908 0.960968 0.165225 25 6 0 1.480753 2.066303 -0.668551 26 6 0 0.401314 2.533580 -1.398033 27 6 0 -0.801182 1.878034 -1.292465 28 1 0 0.004957 -0.484313 0.931336 29 6 0 2.439498 0.344449 1.026938 30 17 0 2.964174 2.970689 -0.811230 31 1 0 0.486894 3.393921 -2.031249 32 9 0 -1.829605 2.307351 -1.997059 33 7 0 3.654308 0.114724 0.412946 34 8 0 2.200478 -0.007275 2.135448 35 1 0 3.881820 0.612749 -0.419223 36 16 0 5.001456 -0.448887 1.239846 37 7 0 5.991685 -0.617389 -0.048512 38 8 0 4.656180 -1.705742 1.804552 39 8 0 5.526387 0.586730 2.061707 40 6 0 7.323449 -0.011784 0.058028 41 6 0 5.835831 -1.854586 -0.852892 42 1 0 7.970211 -0.546988 0.742909 43 1 0 7.233960 1.008996 0.389105 44 1 0 7.769274 -0.019164 -0.925253 45 6 0 6.798873 -2.960317 -0.421967 46 6 0 5.950535 -1.533180 -2.342377 47 1 0 4.829445 -2.202173 -0.671193 48 1 0 6.583045 -3.867864 -0.976105 49 1 0 6.689827 -3.174953 0.633563 50 1 0 7.831804 -2.693203 -0.621116 51 1 0 5.713628 -2.417960 -2.923692 52 1 0 6.951331 -1.221065 -2.620269 53 1 0 5.258192 -0.747865 -2.624929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314357 0.0427342 0.0407048 Standard basis: 6-31G(d) (6D, 7F) There are 556 symmetry adapted cartesian basis functions of A symmetry. There are 556 symmetry adapted basis functions of A symmetry. 556 basis functions, 1076 primitive gaussians, 556 cartesian basis functions 136 alpha electrons 136 beta electrons nuclear repulsion energy 4207.7124608447 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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= 556 RedAO= T EigKep= 3.19D-04 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000068 0.000002 -0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -2614.35122420 A.U. after 6 cycles NFock= 6 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 -0.000001895 0.000000942 0.000000852 2 6 0.000000400 0.000000080 -0.000000710 3 8 0.000002023 0.000001829 -0.000001653 4 8 -0.000000271 0.000000694 -0.000000123 5 6 0.000001980 0.000000218 0.000000965 6 7 -0.000001976 -0.000001760 -0.000000864 7 6 0.000002664 0.000001368 0.000001642 8 8 -0.000001540 0.000002389 -0.000001104 9 7 -0.000001359 -0.000006777 -0.000002997 10 6 -0.000001815 0.000002234 -0.000002672 11 6 0.000000936 -0.000000721 0.000003182 12 1 0.000000112 -0.000002382 0.000000653 13 1 0.000000139 0.000000162 0.000000599 14 1 -0.000000464 -0.000000390 0.000000481 15 6 -0.000001573 0.000001110 -0.000001165 16 6 -0.000005344 0.000001527 0.000002205 17 1 -0.000000476 -0.000000424 -0.000000343 18 1 -0.000000046 -0.000000376 0.000000030 19 1 0.000002021 -0.000001070 0.000000276 20 9 0.000001541 -0.000001623 0.000003116 21 9 0.000000401 0.000001621 -0.000000948 22 9 0.000003067 0.000000816 -0.000002681 23 6 -0.000000221 0.000001097 0.000001877 24 6 -0.000003328 -0.000001654 -0.000000533 25 6 0.000000120 0.000000744 0.000000671 26 6 -0.000000337 0.000001401 -0.000001012 27 6 0.000004916 -0.000001907 0.000000650 28 1 -0.000000436 -0.000000564 -0.000000295 29 6 0.000003704 -0.000001791 0.000000417 30 17 -0.000000176 -0.000000451 -0.000000719 31 1 -0.000000361 0.000000129 0.000000285 32 9 -0.000001773 0.000001010 -0.000000079 33 7 -0.000003506 -0.000000201 -0.000000554 34 8 0.000000165 0.000001294 -0.000000705 35 1 0.000002107 0.000001299 -0.000000556 36 16 0.000003214 -0.000003319 0.000002554 37 7 -0.000002152 0.000003731 0.000001384 38 8 0.000001688 -0.000001652 -0.000002579 39 8 -0.000000061 0.000000054 -0.000000180 40 6 0.000001044 -0.000000160 -0.000001194 41 6 -0.000000054 -0.000000582 -0.000000124 42 1 -0.000000670 0.000000189 0.000001473 43 1 0.000000583 0.000000623 0.000000004 44 1 0.000000092 0.000001318 0.000000065 45 6 -0.000001932 0.000000603 0.000000234 46 6 -0.000000628 -0.000000511 -0.000001119 47 1 -0.000001481 -0.000000107 0.000000691 48 1 0.000000030 -0.000000156 -0.000000087 49 1 -0.000000151 -0.000000053 0.000000659 50 1 -0.000000258 -0.000000421 -0.000000247 51 1 0.000000034 0.000000116 0.000000528 52 1 0.000001069 0.000000496 0.000000045 53 1 0.000000233 -0.000000042 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006706 RMS 0.000001374 Search for a local minimum. Step number 56 out of a maximum of 284 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 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -9.19D-09 DEPred=-8.47D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.36D-03 DXMaxT set to 7.26D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 0 0 1 1 -1 0 -1 0 1 0 -1 0 0 1 0 Eigenvalues --- 0.00144 0.00166 0.00216 0.00230 0.00243 Eigenvalues --- 0.00266 0.00293 0.00350 0.00476 0.00585 Eigenvalues --- 0.00616 0.00840 0.00922 0.01051 0.01146 Eigenvalues --- 0.01228 0.01337 0.01390 0.01577 0.01621 Eigenvalues --- 0.01718 0.01799 0.02027 0.02101 0.02269 Eigenvalues --- 0.02274 0.02404 0.02616 0.02849 0.03909 Eigenvalues --- 0.04190 0.04335 0.04868 0.05187 0.05294 Eigenvalues --- 0.05333 0.05428 0.05539 0.05582 0.05618 Eigenvalues --- 0.05702 0.06089 0.06203 0.06267 0.06512 Eigenvalues --- 0.07229 0.07696 0.08649 0.11383 0.12374 Eigenvalues --- 0.12652 0.13323 0.15039 0.15425 0.15755 Eigenvalues --- 0.15870 0.15908 0.15959 0.15985 0.15989 Eigenvalues --- 0.16009 0.16025 0.16055 0.16079 0.16129 Eigenvalues --- 0.16201 0.16214 0.16613 0.17565 0.17744 Eigenvalues --- 0.18288 0.18626 0.19668 0.20738 0.21646 Eigenvalues --- 0.22707 0.22969 0.23139 0.23510 0.23694 Eigenvalues --- 0.23910 0.24175 0.24712 0.24838 0.24950 Eigenvalues --- 0.25022 0.25084 0.25160 0.25296 0.25554 Eigenvalues --- 0.26265 0.27275 0.27335 0.27806 0.28303 Eigenvalues --- 0.28432 0.29011 0.29252 0.29501 0.30715 Eigenvalues --- 0.32063 0.32523 0.32975 0.33324 0.33455 Eigenvalues --- 0.33630 0.33691 0.33757 0.33791 0.33829 Eigenvalues --- 0.33883 0.33933 0.33944 0.34050 0.34089 Eigenvalues --- 0.34123 0.34229 0.34420 0.34710 0.34861 Eigenvalues --- 0.35976 0.36251 0.36910 0.37030 0.37168 Eigenvalues --- 0.38491 0.38587 0.39434 0.39478 0.40672 Eigenvalues --- 0.41840 0.42514 0.43305 0.43785 0.44913 Eigenvalues --- 0.46058 0.48870 0.50131 0.50484 0.51918 Eigenvalues --- 0.54738 0.54798 0.55469 0.57541 0.57551 Eigenvalues --- 0.59022 0.62279 0.71642 0.72495 0.88744 Eigenvalues --- 0.89482 0.92885 0.99333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.51897312D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88050 -0.78852 -0.09199 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034141 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87101 0.00000 0.00000 -0.00000 0.00000 2.87101 R2 2.59997 -0.00000 -0.00000 -0.00000 -0.00001 2.59996 R3 2.85373 0.00000 0.00000 0.00000 0.00001 2.85373 R4 2.02645 -0.00000 0.00000 -0.00001 -0.00001 2.02644 R5 2.04286 0.00000 0.00000 -0.00000 0.00000 2.04286 R6 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R7 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 R8 1.78829 0.00000 0.00000 -0.00000 -0.00000 1.78829 R9 2.25091 0.00000 0.00000 -0.00000 0.00000 2.25091 R10 2.63235 -0.00000 -0.00000 -0.00001 -0.00001 2.63235 R11 2.75241 -0.00000 -0.00000 -0.00000 -0.00000 2.75241 R12 2.61905 0.00000 0.00000 -0.00000 0.00000 2.61905 R13 2.69739 0.00000 0.00000 0.00000 0.00000 2.69740 R14 2.25711 -0.00000 -0.00000 -0.00000 -0.00000 2.25711 R15 2.61415 0.00001 -0.00000 0.00001 0.00001 2.61416 R16 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R17 2.51098 -0.00000 0.00000 -0.00000 0.00000 2.51098 R18 2.88221 -0.00000 0.00001 -0.00001 -0.00000 2.88220 R19 2.01785 0.00000 -0.00000 0.00000 -0.00000 2.01785 R20 2.59775 -0.00000 -0.00000 -0.00000 -0.00000 2.59775 R21 2.60804 0.00000 0.00000 0.00001 0.00001 2.60804 R22 2.50700 0.00000 0.00001 -0.00000 0.00001 2.50701 R23 2.47845 -0.00000 0.00000 -0.00000 -0.00000 2.47845 R24 2.48845 -0.00000 -0.00000 -0.00000 -0.00001 2.48844 R25 2.63215 -0.00000 0.00000 -0.00000 0.00000 2.63216 R26 2.02647 0.00000 0.00000 0.00000 0.00000 2.02648 R27 2.62554 -0.00000 -0.00001 0.00000 -0.00001 2.62554 R28 2.85179 -0.00000 -0.00001 0.00000 -0.00000 2.85178 R29 2.61553 -0.00000 0.00001 -0.00000 0.00000 2.61554 R30 3.29421 -0.00000 0.00000 -0.00000 -0.00000 3.29420 R31 2.59580 0.00000 -0.00000 0.00000 -0.00000 2.59580 R32 2.02516 0.00000 0.00000 0.00000 0.00000 2.02516 R33 2.49159 -0.00000 -0.00000 0.00000 -0.00000 2.49159 R34 2.60859 0.00000 0.00002 0.00000 0.00002 2.60861 R35 2.24363 -0.00000 -0.00000 -0.00000 -0.00000 2.24363 R36 1.88243 0.00000 0.00000 -0.00000 0.00000 1.88244 R37 3.17127 -0.00000 -0.00000 -0.00000 -0.00001 3.17126 R38 3.08715 0.00001 0.00002 0.00001 0.00002 3.08717 R39 2.68434 0.00000 0.00000 -0.00000 0.00000 2.68434 R40 2.68814 0.00000 0.00000 0.00000 0.00000 2.68814 R41 2.77198 0.00000 -0.00001 0.00001 -0.00000 2.77198 R42 2.80417 0.00000 -0.00001 0.00001 0.00000 2.80418 R43 2.04737 -0.00000 0.00001 -0.00000 0.00000 2.04737 R44 2.03496 0.00000 -0.00001 0.00001 -0.00000 2.03495 R45 2.04025 0.00000 0.00001 -0.00000 0.00000 2.04026 R46 2.88812 0.00000 0.00000 0.00000 0.00001 2.88813 R47 2.88765 -0.00000 -0.00000 0.00000 -0.00000 2.88765 R48 2.04112 0.00000 -0.00000 0.00000 0.00000 2.04112 R49 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R50 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R51 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R52 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R53 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R54 2.04919 -0.00000 0.00000 -0.00000 0.00000 2.04919 A1 1.99082 -0.00000 0.00001 -0.00001 -0.00000 1.99081 A2 1.94968 -0.00000 -0.00002 0.00001 -0.00001 1.94967 A3 1.90990 0.00000 0.00001 -0.00001 0.00000 1.90990 A4 1.93294 0.00000 0.00001 0.00001 0.00002 1.93296 A5 1.86355 -0.00000 0.00001 -0.00002 -0.00001 1.86354 A6 1.80544 0.00000 -0.00002 0.00002 0.00000 1.80544 A7 1.91925 0.00000 0.00001 -0.00001 0.00000 1.91925 A8 1.89791 0.00000 -0.00000 0.00001 0.00001 1.89791 A9 1.95277 -0.00000 -0.00000 0.00000 -0.00000 1.95277 A10 1.89105 -0.00000 -0.00000 -0.00000 -0.00000 1.89105 A11 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90161 A12 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A13 1.94228 -0.00000 0.00000 -0.00001 -0.00000 1.94227 A14 2.12523 -0.00000 -0.00000 0.00000 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0.00021 2.76678 D50 -2.42175 0.00000 0.00006 0.00013 0.00019 -2.42156 D51 1.72389 0.00000 0.00006 0.00013 0.00018 1.72408 D52 -0.36024 0.00000 0.00005 0.00013 0.00018 -0.36006 D53 3.10837 0.00000 -0.00002 0.00002 0.00001 3.10838 D54 -0.02861 -0.00000 -0.00001 0.00000 -0.00000 -0.02862 D55 -0.02207 0.00000 -0.00002 0.00002 0.00000 -0.02207 D56 3.12413 -0.00000 -0.00001 -0.00000 -0.00001 3.12412 D57 -3.14002 0.00000 -0.00004 0.00003 -0.00002 -3.14003 D58 0.01040 -0.00000 0.00008 -0.00012 -0.00004 0.01037 D59 -0.00941 0.00000 -0.00004 0.00003 -0.00001 -0.00942 D60 3.14101 -0.00000 0.00008 -0.00012 -0.00003 3.14098 D61 0.03793 -0.00000 0.00006 -0.00004 0.00001 0.03795 D62 -3.13293 -0.00000 0.00004 -0.00005 -0.00001 -3.13294 D63 -3.10823 -0.00000 0.00005 -0.00002 0.00003 -3.10820 D64 0.00409 -0.00000 0.00004 -0.00003 0.00001 0.00410 D65 -0.02335 0.00000 -0.00004 0.00001 -0.00003 -0.02338 D66 3.07934 0.00000 0.00000 -0.00000 -0.00000 3.07934 D67 -3.13142 0.00000 -0.00003 0.00002 -0.00000 -3.13142 D68 -0.02873 0.00000 0.00002 0.00000 0.00002 -0.02871 D69 2.33495 -0.00000 -0.00010 -0.00002 -0.00012 2.33484 D70 -0.71142 -0.00000 -0.00008 -0.00003 -0.00011 -0.71153 D71 -0.83924 -0.00000 -0.00011 -0.00003 -0.00014 -0.83938 D72 2.39757 -0.00000 -0.00010 -0.00004 -0.00013 2.39744 D73 -0.00638 0.00000 -0.00002 0.00004 0.00002 -0.00636 D74 3.12725 0.00000 -0.00001 0.00004 0.00003 3.12728 D75 -3.11120 0.00000 -0.00006 0.00005 -0.00001 -3.11121 D76 0.02243 0.00000 -0.00005 0.00006 0.00001 0.02243 D77 0.02336 -0.00000 0.00006 -0.00006 0.00000 0.02336 D78 -3.12706 0.00000 -0.00007 0.00009 0.00002 -3.12704 D79 -3.11039 -0.00000 0.00005 -0.00006 -0.00001 -3.11040 D80 0.02238 0.00000 -0.00007 0.00008 0.00001 0.02239 D81 0.35408 0.00000 0.00008 0.00002 0.00010 0.35418 D82 3.05421 0.00000 -0.00010 0.00006 -0.00004 3.05418 D83 -2.88501 0.00000 0.00007 0.00002 0.00009 -2.88492 D84 -0.18488 0.00000 -0.00011 0.00007 -0.00004 -0.18492 D85 3.05854 0.00000 0.00001 -0.00006 -0.00004 3.05850 D86 1.04061 -0.00000 0.00002 -0.00007 -0.00006 1.04055 D87 -1.26755 0.00000 0.00000 -0.00005 -0.00004 -1.26759 D88 -0.50092 0.00000 -0.00016 -0.00001 -0.00017 -0.50109 D89 -2.51886 -0.00000 -0.00016 -0.00003 -0.00018 -2.51904 D90 1.45617 -0.00000 -0.00017 -0.00000 -0.00017 1.45601 D91 2.26509 0.00000 0.00017 0.00001 0.00018 2.26526 D92 -1.42220 0.00000 0.00005 0.00007 0.00012 -1.42208 D93 -2.06106 0.00000 0.00015 0.00003 0.00017 -2.06089 D94 0.53484 0.00000 0.00003 0.00009 0.00012 0.53496 D95 0.28298 0.00000 0.00018 0.00000 0.00018 0.28316 D96 2.87888 0.00000 0.00006 0.00007 0.00012 2.87901 D97 1.25161 0.00000 0.00011 0.00007 0.00018 1.25179 D98 -0.86813 0.00000 0.00011 0.00006 0.00018 -0.86795 D99 -2.93224 0.00000 0.00012 0.00006 0.00018 -2.93206 D100 -1.33370 -0.00000 0.00024 0.00001 0.00024 -1.33346 D101 2.82975 -0.00000 0.00024 -0.00000 0.00024 2.82999 D102 0.76563 -0.00000 0.00025 -0.00001 0.00024 0.76587 D103 -1.64532 -0.00000 0.00002 -0.00002 0.00001 -1.64531 D104 2.43450 -0.00000 0.00003 -0.00003 0.00000 2.43451 D105 0.40878 0.00000 0.00003 -0.00002 0.00002 0.40879 D106 0.94021 0.00000 -0.00009 0.00005 -0.00005 0.94016 D107 -1.26315 0.00000 -0.00009 0.00004 -0.00005 -1.26320 D108 2.99430 0.00000 -0.00009 0.00005 -0.00004 2.99427 D109 3.05111 0.00000 -0.00002 -0.00002 -0.00004 3.05106 D110 0.96858 0.00000 -0.00002 -0.00001 -0.00003 0.96855 D111 -1.15331 0.00000 -0.00002 -0.00002 -0.00004 -1.15335 D112 -1.04883 -0.00000 -0.00003 -0.00001 -0.00004 -1.04887 D113 -3.13135 -0.00000 -0.00003 -0.00000 -0.00004 -3.13139 D114 1.02995 -0.00000 -0.00003 -0.00001 -0.00004 1.02990 D115 1.01680 -0.00000 -0.00003 -0.00003 -0.00006 1.01674 D116 -1.06573 -0.00000 -0.00003 -0.00002 -0.00005 -1.06578 D117 3.09557 -0.00000 -0.00003 -0.00002 -0.00006 3.09551 D118 -3.01989 0.00000 0.00001 -0.00003 -0.00001 -3.01990 D119 1.18225 0.00000 0.00001 -0.00003 -0.00002 1.18223 D120 -0.93659 0.00000 0.00002 -0.00003 -0.00001 -0.93660 D121 1.05722 -0.00000 0.00002 -0.00005 -0.00003 1.05719 D122 -1.02384 -0.00000 0.00002 -0.00005 -0.00004 -1.02387 D123 3.14051 -0.00000 0.00002 -0.00005 -0.00003 3.14048 D124 -1.01166 0.00000 0.00002 -0.00003 -0.00002 -1.01168 D125 -3.09272 -0.00000 0.00002 -0.00004 -0.00002 -3.09274 D126 1.07163 0.00000 0.00002 -0.00003 -0.00001 1.07162 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.914180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3758 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5101 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0724 -DE/DX = 0.0 ! ! R5 R(2,13) 1.081 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0829 -DE/DX = 0.0 ! ! R8 R(3,19) 0.9463 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1911 -DE/DX = 0.0 ! ! R10 R(5,6) 1.393 -DE/DX = 0.0 ! ! R11 R(5,11) 1.4565 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3859 -DE/DX = 0.0 ! ! R13 R(6,15) 1.4274 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1944 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3882 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3288 -DE/DX = 0.0 ! ! R18 R(10,16) 1.5252 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0678 -DE/DX = 0.0 ! ! R20 R(15,23) 1.3747 -DE/DX = 0.0 ! ! R21 R(15,27) 1.3801 -DE/DX = 0.0 ! ! R22 R(16,20) 1.3266 -DE/DX = 0.0 ! ! R23 R(16,21) 1.3115 -DE/DX = 0.0 ! ! R24 R(16,22) 1.3168 -DE/DX = 0.0 ! ! R25 R(23,24) 1.3929 -DE/DX = 0.0 ! ! R26 R(23,28) 1.0724 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3894 -DE/DX = 0.0 ! ! R28 R(24,29) 1.5091 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3841 -DE/DX = 0.0 ! ! R30 R(25,30) 1.7432 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3736 -DE/DX = 0.0 ! ! R32 R(26,31) 1.0717 -DE/DX = 0.0 ! ! R33 R(27,32) 1.3185 -DE/DX = 0.0 ! ! R34 R(29,33) 1.3804 -DE/DX = 0.0 ! ! R35 R(29,34) 1.1873 -DE/DX = 0.0 ! ! R36 R(33,35) 0.9961 -DE/DX = 0.0 ! ! R37 R(33,36) 1.6782 -DE/DX = 0.0 ! ! R38 R(36,37) 1.6336 -DE/DX = 0.0 ! ! R39 R(36,38) 1.4205 -DE/DX = 0.0 ! ! R40 R(36,39) 1.4225 -DE/DX = 0.0 ! ! R41 R(37,40) 1.4669 -DE/DX = 0.0 ! ! R42 R(37,41) 1.4839 -DE/DX = 0.0 ! ! R43 R(40,42) 1.0834 -DE/DX = 0.0 ! ! R44 R(40,43) 1.0769 -DE/DX = 0.0 ! ! R45 R(40,44) 1.0797 -DE/DX = 0.0 ! ! R46 R(41,45) 1.5283 -DE/DX = 0.0 ! ! R47 R(41,46) 1.5281 -DE/DX = 0.0 ! ! R48 R(41,47) 1.0801 -DE/DX = 0.0 ! ! R49 R(45,48) 1.085 -DE/DX = 0.0 ! ! R50 R(45,49) 1.0826 -DE/DX = 0.0 ! ! R51 R(45,50) 1.0853 -DE/DX = 0.0 ! ! R52 R(46,51) 1.0848 -DE/DX = 0.0 ! ! R53 R(46,52) 1.0845 -DE/DX = 0.0 ! ! R54 R(46,53) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.0653 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7087 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4293 -DE/DX = 0.0 ! ! A4 A(3,1,9) 110.7495 -DE/DX = 0.0 ! ! A5 A(3,1,12) 106.7736 -DE/DX = 0.0 ! ! A6 A(9,1,12) 103.4439 -DE/DX = 0.0 ! ! A7 A(1,2,13) 109.9647 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.7421 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.8854 -DE/DX = 0.0 ! ! A10 A(13,2,14) 108.3494 -DE/DX = 0.0 ! ! A11 A(13,2,18) 108.9544 -DE/DX = 0.0 ! ! A12 A(14,2,18) 108.8725 -DE/DX = 0.0 ! ! A13 A(1,3,19) 111.2842 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.7669 -DE/DX = 0.0 ! ! A15 A(4,5,11) 124.3017 -DE/DX = 0.0 ! ! A16 A(6,5,11) 113.9268 -DE/DX = 0.0 ! ! A17 A(5,6,7) 124.8748 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.049 -DE/DX = 0.0 ! ! A19 A(7,6,15) 116.9596 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6405 -DE/DX = 0.0 ! ! A21 A(6,7,9) 117.676 -DE/DX = 0.0 ! ! A22 A(8,7,9) 121.6794 -DE/DX = 0.0 ! ! A23 A(1,9,7) 112.7457 -DE/DX = 0.0 ! ! A24 A(1,9,10) 127.5118 -DE/DX = 0.0 ! ! A25 A(7,9,10) 119.6884 -DE/DX = 0.0 ! ! A26 A(9,10,11) 122.1685 -DE/DX = 0.0 ! ! A27 A(9,10,16) 121.7384 -DE/DX = 0.0 ! ! A28 A(11,10,16) 116.0874 -DE/DX = 0.0 ! ! A29 A(5,11,10) 121.4078 -DE/DX = 0.0 ! ! A30 A(5,11,17) 116.3637 -DE/DX = 0.0 ! ! A31 A(10,11,17) 122.2155 -DE/DX = 0.0 ! ! A32 A(6,15,23) 121.4346 -DE/DX = 0.0 ! ! A33 A(6,15,27) 119.9646 -DE/DX = 0.0 ! ! A34 A(23,15,27) 118.5977 -DE/DX = 0.0 ! ! A35 A(10,16,20) 112.0926 -DE/DX = 0.0 ! ! A36 A(10,16,21) 112.6352 -DE/DX = 0.0 ! ! A37 A(10,16,22) 110.1115 -DE/DX = 0.0 ! ! A38 A(20,16,21) 108.3249 -DE/DX = 0.0 ! ! A39 A(20,16,22) 106.3022 -DE/DX = 0.0 ! ! A40 A(21,16,22) 107.055 -DE/DX = 0.0 ! ! A41 A(15,23,24) 121.692 -DE/DX = 0.0 ! ! A42 A(15,23,28) 119.5949 -DE/DX = 0.0 ! ! A43 A(24,23,28) 118.7126 -DE/DX = 0.0 ! ! A44 A(23,24,25) 117.872 -DE/DX = 0.0 ! ! A45 A(23,24,29) 114.6358 -DE/DX = 0.0 ! ! A46 A(25,24,29) 127.4674 -DE/DX = 0.0 ! ! A47 A(24,25,26) 121.3222 -DE/DX = 0.0 ! ! A48 A(24,25,30) 122.1955 -DE/DX = 0.0 ! ! A49 A(26,25,30) 116.4473 -DE/DX = 0.0 ! ! A50 A(25,26,27) 118.7576 -DE/DX = 0.0 ! ! A51 A(25,26,31) 121.3438 -DE/DX = 0.0 ! ! A52 A(27,26,31) 119.897 -DE/DX = 0.0 ! ! A53 A(15,27,26) 121.7209 -DE/DX = 0.0 ! ! A54 A(15,27,32) 119.1758 -DE/DX = 0.0 ! ! A55 A(26,27,32) 119.1014 -DE/DX = 0.0 ! ! A56 A(24,29,33) 116.1459 -DE/DX = 0.0 ! ! A57 A(24,29,34) 120.7171 -DE/DX = 0.0 ! ! A58 A(33,29,34) 122.8981 -DE/DX = 0.0 ! ! A59 A(29,33,35) 119.299 -DE/DX = 0.0 ! ! A60 A(29,33,36) 122.9002 -DE/DX = 0.0 ! ! A61 A(35,33,36) 113.3408 -DE/DX = 0.0 ! ! A62 A(33,36,37) 97.6216 -DE/DX = 0.0 ! ! A63 A(33,36,38) 107.333 -DE/DX = 0.0 ! ! A64 A(33,36,39) 109.6582 -DE/DX = 0.0 ! ! A65 A(37,36,38) 111.6903 -DE/DX = 0.0 ! ! A66 A(37,36,39) 107.8817 -DE/DX = 0.0 ! ! A67 A(38,36,39) 120.2764 -DE/DX = 0.0 ! ! A68 A(36,37,40) 116.7728 -DE/DX = 0.0 ! ! A69 A(36,37,41) 116.7327 -DE/DX = 0.0 ! ! A70 A(40,37,41) 118.6163 -DE/DX = 0.0 ! ! A71 A(37,40,42) 112.5782 -DE/DX = 0.0 ! ! A72 A(37,40,43) 109.7697 -DE/DX = 0.0 ! ! A73 A(37,40,44) 107.8141 -DE/DX = 0.0 ! ! A74 A(42,40,43) 108.8764 -DE/DX = 0.0 ! ! A75 A(42,40,44) 109.0163 -DE/DX = 0.0 ! ! A76 A(43,40,44) 108.7113 -DE/DX = 0.0 ! ! A77 A(37,41,45) 112.593 -DE/DX = 0.0 ! ! A78 A(37,41,46) 110.1898 -DE/DX = 0.0 ! ! A79 A(37,41,47) 105.9605 -DE/DX = 0.0 ! ! A80 A(45,41,46) 112.3158 -DE/DX = 0.0 ! ! A81 A(45,41,47) 107.8702 -DE/DX = 0.0 ! ! A82 A(46,41,47) 107.5538 -DE/DX = 0.0 ! ! A83 A(41,45,48) 109.6215 -DE/DX = 0.0 ! ! A84 A(41,45,49) 110.7852 -DE/DX = 0.0 ! ! A85 A(41,45,50) 111.7098 -DE/DX = 0.0 ! ! A86 A(48,45,49) 108.1837 -DE/DX = 0.0 ! ! A87 A(48,45,50) 107.5449 -DE/DX = 0.0 ! ! A88 A(49,45,50) 108.8776 -DE/DX = 0.0 ! ! A89 A(41,46,51) 109.5349 -DE/DX = 0.0 ! ! A90 A(41,46,52) 112.3062 -DE/DX = 0.0 ! ! A91 A(41,46,53) 111.0008 -DE/DX = 0.0 ! ! A92 A(51,46,52) 107.3932 -DE/DX = 0.0 ! ! A93 A(51,46,53) 108.1554 -DE/DX = 0.0 ! ! A94 A(52,46,53) 108.2996 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 175.4771 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 56.9905 -DE/DX = 0.0 ! ! D3 D(3,1,2,18) -63.3012 -DE/DX = 0.0 ! ! D4 D(9,1,2,13) -57.9798 -DE/DX = 0.0 ! ! D5 D(9,1,2,14) -176.4664 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 63.242 -DE/DX = 0.0 ! ! D7 D(12,1,2,13) 55.9604 -DE/DX = 0.0 ! ! D8 D(12,1,2,14) -62.5262 -DE/DX = 0.0 ! ! D9 D(12,1,2,18) 177.1822 -DE/DX = 0.0 ! ! D10 D(2,1,3,19) 25.3834 -DE/DX = 0.0 ! ! D11 D(9,1,3,19) -101.658 -DE/DX = 0.0 ! ! D12 D(12,1,3,19) 146.3881 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) 86.4617 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) -96.2503 -DE/DX = 0.0 ! ! D15 D(3,1,9,7) -145.2089 -DE/DX = 0.0 ! ! D16 D(3,1,9,10) 32.0791 -DE/DX = 0.0 ! ! D17 D(12,1,9,7) -31.1381 -DE/DX = 0.0 ! ! D18 D(12,1,9,10) 146.15 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 178.6923 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 2.7488 -DE/DX = 0.0 ! ! D21 D(11,5,6,7) -0.56 -DE/DX = 0.0 ! ! D22 D(11,5,6,15) -176.5036 -DE/DX = 0.0 ! ! D23 D(4,5,11,10) 178.9108 -DE/DX = 0.0 ! ! D24 D(4,5,11,17) -2.3733 -DE/DX = 0.0 ! ! D25 D(6,5,11,10) -1.8587 -DE/DX = 0.0 ! ! D26 D(6,5,11,17) 176.8572 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -176.2176 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 4.5044 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) -0.234 -DE/DX = 0.0 ! ! D30 D(15,6,7,9) -179.512 -DE/DX = 0.0 ! ! D31 D(5,6,15,23) -81.977 -DE/DX = 0.0 ! ! D32 D(5,6,15,27) 97.3754 -DE/DX = 0.0 ! ! D33 D(7,6,15,23) 101.7562 -DE/DX = 0.0 ! ! D34 D(7,6,15,27) -78.8914 -DE/DX = 0.0 ! ! D35 D(6,7,9,1) 171.4455 -DE/DX = 0.0 ! ! D36 D(6,7,9,10) -6.0784 -DE/DX = 0.0 ! ! D37 D(8,7,9,1) -7.8245 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 174.6516 -DE/DX = 0.0 ! ! D39 D(1,9,10,11) -173.1732 -DE/DX = 0.0 ! ! D40 D(1,9,10,16) 7.7253 -DE/DX = 0.0 ! ! D41 D(7,9,10,11) 3.9477 -DE/DX = 0.0 ! ! D42 D(7,9,10,16) -175.1538 -DE/DX = 0.0 ! ! D43 D(9,10,11,5) 0.1944 -DE/DX = 0.0 ! ! D44 D(9,10,11,17) -178.4457 -DE/DX = 0.0 ! ! D45 D(16,10,11,5) 179.3435 -DE/DX = 0.0 ! ! D46 D(16,10,11,17) 0.7034 -DE/DX = 0.0 ! ! D47 D(9,10,16,20) 40.3973 -DE/DX = 0.0 ! ! D48 D(9,10,16,21) -82.075 -DE/DX = 0.0 ! ! D49 D(9,10,16,22) 158.5129 -DE/DX = 0.0 ! ! D50 D(11,10,16,20) -138.7559 -DE/DX = 0.0 ! ! D51 D(11,10,16,21) 98.7719 -DE/DX = 0.0 ! ! D52 D(11,10,16,22) -20.6402 -DE/DX = 0.0 ! ! D53 D(6,15,23,24) 178.0965 -DE/DX = 0.0 ! ! D54 D(6,15,23,28) -1.6394 -DE/DX = 0.0 ! ! D55 D(27,15,23,24) -1.2645 -DE/DX = 0.0 ! ! D56 D(27,15,23,28) 178.9996 -DE/DX = 0.0 ! ! D57 D(6,15,27,26) -179.9097 -DE/DX = 0.0 ! ! D58 D(6,15,27,32) 0.5961 -DE/DX = 0.0 ! ! D59 D(23,15,27,26) -0.539 -DE/DX = 0.0 ! ! D60 D(23,15,27,32) 179.9668 -DE/DX = 0.0 ! ! D61 D(15,23,24,25) 2.1733 -DE/DX = 0.0 ! ! D62 D(15,23,24,29) -179.5039 -DE/DX = 0.0 ! ! D63 D(28,23,24,25) -178.0885 -DE/DX = 0.0 ! ! D64 D(28,23,24,29) 0.2343 -DE/DX = 0.0 ! ! D65 D(23,24,25,26) -1.3379 -DE/DX = 0.0 ! ! D66 D(23,24,25,30) 176.433 -DE/DX = 0.0 ! ! D67 D(29,24,25,26) -179.417 -DE/DX = 0.0 ! ! D68 D(29,24,25,30) -1.6462 -DE/DX = 0.0 ! ! D69 D(23,24,29,33) 133.7831 -DE/DX = 0.0 ! ! D70 D(23,24,29,34) -40.7613 -DE/DX = 0.0 ! ! D71 D(25,24,29,33) -48.085 -DE/DX = 0.0 ! ! D72 D(25,24,29,34) 137.3707 -DE/DX = 0.0 ! ! D73 D(24,25,26,27) -0.3657 -DE/DX = 0.0 ! ! D74 D(24,25,26,31) 179.1782 -DE/DX = 0.0 ! ! D75 D(30,25,26,27) -178.2588 -DE/DX = 0.0 ! ! D76 D(30,25,26,31) 1.2851 -DE/DX = 0.0 ! ! D77 D(25,26,27,15) 1.3382 -DE/DX = 0.0 ! ! D78 D(25,26,27,32) -179.1672 -DE/DX = 0.0 ! ! D79 D(31,26,27,15) -178.2124 -DE/DX = 0.0 ! ! D80 D(31,26,27,32) 1.2821 -DE/DX = 0.0 ! ! D81 D(24,29,33,35) 20.2875 -DE/DX = 0.0 ! ! D82 D(24,29,33,36) 174.9935 -DE/DX = 0.0 ! ! D83 D(34,29,33,35) -165.2989 -DE/DX = 0.0 ! ! D84 D(34,29,33,36) -10.5929 -DE/DX = 0.0 ! ! D85 D(29,33,36,37) 175.2415 -DE/DX = 0.0 ! ! D86 D(29,33,36,38) 59.6225 -DE/DX = 0.0 ! ! D87 D(29,33,36,39) -72.6251 -DE/DX = 0.0 ! ! D88 D(35,33,36,37) -28.7009 -DE/DX = 0.0 ! ! D89 D(35,33,36,38) -144.3199 -DE/DX = 0.0 ! ! D90 D(35,33,36,39) 83.4326 -DE/DX = 0.0 ! ! D91 D(33,36,37,40) 129.7798 -DE/DX = 0.0 ! ! D92 D(33,36,37,41) -81.4859 -DE/DX = 0.0 ! ! D93 D(38,36,37,40) -118.0902 -DE/DX = 0.0 ! ! D94 D(38,36,37,41) 30.6441 -DE/DX = 0.0 ! ! D95 D(39,36,37,40) 16.2136 -DE/DX = 0.0 ! ! D96 D(39,36,37,41) 164.9479 -DE/DX = 0.0 ! ! D97 D(36,37,40,42) 71.7118 -DE/DX = 0.0 ! ! D98 D(36,37,40,43) -49.7399 -DE/DX = 0.0 ! ! D99 D(36,37,40,44) -168.0052 -DE/DX = 0.0 ! ! D100 D(41,37,40,42) -76.4154 -DE/DX = 0.0 ! ! D101 D(41,37,40,43) 162.1328 -DE/DX = 0.0 ! ! D102 D(41,37,40,44) 43.8675 -DE/DX = 0.0 ! ! D103 D(36,37,41,45) -94.2698 -DE/DX = 0.0 ! ! D104 D(36,37,41,46) 139.4868 -DE/DX = 0.0 ! ! D105 D(36,37,41,47) 23.4212 -DE/DX = 0.0 ! ! D106 D(40,37,41,45) 53.87 -DE/DX = 0.0 ! ! D107 D(40,37,41,46) -72.3734 -DE/DX = 0.0 ! ! D108 D(40,37,41,47) 171.561 -DE/DX = 0.0 ! ! D109 D(37,41,45,48) 174.8154 -DE/DX = 0.0 ! ! D110 D(37,41,45,49) 55.4956 -DE/DX = 0.0 ! ! D111 D(37,41,45,50) -66.0795 -DE/DX = 0.0 ! ! D112 D(46,41,45,48) -60.0934 -DE/DX = 0.0 ! ! D113 D(46,41,45,49) -179.4133 -DE/DX = 0.0 ! ! D114 D(46,41,45,50) 59.0116 -DE/DX = 0.0 ! ! D115 D(47,41,45,48) 58.2582 -DE/DX = 0.0 ! ! D116 D(47,41,45,49) -61.0617 -DE/DX = 0.0 ! ! D117 D(47,41,45,50) 177.3632 -DE/DX = 0.0 ! ! D118 D(37,41,46,51) -173.0267 -DE/DX = 0.0 ! ! D119 D(37,41,46,52) 67.7378 -DE/DX = 0.0 ! ! D120 D(37,41,46,53) -53.6629 -DE/DX = 0.0 ! ! D121 D(45,41,46,51) 60.5741 -DE/DX = 0.0 ! ! D122 D(45,41,46,52) -58.6614 -DE/DX = 0.0 ! ! D123 D(45,41,46,53) 179.9379 -DE/DX = 0.0 ! ! D124 D(47,41,46,51) -57.964 -DE/DX = 0.0 ! ! D125 D(47,41,46,52) -177.1995 -DE/DX = 0.0 ! ! D126 D(47,41,46,53) 61.3998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C18H19ClF4N4O6S Framework group C1[X(C18H19ClF4N4O6S)] Deg. of freedom 153 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 -5.331535 0.747437 1.527471 2 6 0 -6.122232 1.906978 0.945703 3 8 0 -6.106521 -0.203834 2.149908 4 8 0 -1.553661 -1.471905 -1.820137 5 6 0 -2.423854 -1.011151 -1.149866 6 7 0 -2.229301 0.134310 -0.381450 7 6 0 -3.201319 0.739021 0.399788 8 8 0 -2.970870 1.759066 0.976862 9 7 0 -4.430705 0.112020 0.495368 10 6 0 -4.692162 -1.010233 -0.278704 11 6 0 -3.770494 -1.559243 -1.062735 12 1 0 -4.645111 1.117458 2.263571 13 1 0 -5.446979 2.650028 0.545021 14 1 0 -6.702995 2.365630 1.738924 15 6 0 -0.963216 0.788691 -0.460727 16 6 0 -6.065608 -1.673325 -0.292263 17 1 0 -3.977711 -2.407836 -1.676858 18 1 0 -6.794912 1.583525 0.161191 19 1 0 -6.987831 -0.208195 1.805236 20 9 0 -7.049391 -0.783289 -0.293278 21 9 0 -6.244507 -2.484547 0.722652 22 9 0 -6.212571 -2.387986 -1.388488 23 6 0 0.117059 0.350693 0.267892 24 6 0 1.364908 0.960968 0.165225 25 6 0 1.480753 2.066303 -0.668551 26 6 0 0.401314 2.533580 -1.398033 27 6 0 -0.801182 1.878034 -1.292465 28 1 0 0.004957 -0.484313 0.931336 29 6 0 2.439498 0.344449 1.026938 30 17 0 2.964174 2.970689 -0.811230 31 1 0 0.486894 3.393921 -2.031249 32 9 0 -1.829605 2.307351 -1.997059 33 7 0 3.654308 0.114724 0.412946 34 8 0 2.200478 -0.007275 2.135448 35 1 0 3.881820 0.612749 -0.419223 36 16 0 5.001456 -0.448887 1.239846 37 7 0 5.991685 -0.617389 -0.048512 38 8 0 4.656180 -1.705742 1.804552 39 8 0 5.526387 0.586730 2.061707 40 6 0 7.323449 -0.011784 0.058028 41 6 0 5.835831 -1.854586 -0.852892 42 1 0 7.970211 -0.546988 0.742909 43 1 0 7.233960 1.008996 0.389105 44 1 0 7.769274 -0.019164 -0.925253 45 6 0 6.798873 -2.960317 -0.421967 46 6 0 5.950535 -1.533180 -2.342377 47 1 0 4.829445 -2.202173 -0.671193 48 1 0 6.583045 -3.867864 -0.976105 49 1 0 6.689827 -3.174953 0.633563 50 1 0 7.831804 -2.693203 -0.621116 51 1 0 5.713628 -2.417960 -2.923692 52 1 0 6.951331 -1.221065 -2.620269 53 1 0 5.258192 -0.747865 -2.624929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314357 0.0427342 0.0407048 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -104.86151 -92.23663 -26.38302 -26.37444 -26.36963 Alpha occ. eigenvalues -- -26.34921 -20.60028 -20.56640 -20.56527 -20.56213 Alpha occ. eigenvalues -- -20.55872 -20.55554 -15.65616 -15.65455 -15.62509 Alpha occ. eigenvalues -- -15.60785 -11.55177 -11.42885 -11.39344 -11.39123 Alpha occ. eigenvalues -- -11.36855 -11.36179 -11.35707 -11.35008 -11.31316 Alpha occ. eigenvalues -- -11.28833 -11.28701 -11.28471 -11.27685 -11.27248 Alpha occ. eigenvalues -- -11.27153 -11.24180 -11.23229 -11.22314 -10.59507 Alpha occ. eigenvalues -- -9.20421 -8.06440 -8.06108 -8.06094 -6.89060 Alpha occ. eigenvalues -- -6.89029 -6.89015 -1.77910 -1.67635 -1.66972 Alpha occ. eigenvalues -- -1.66961 -1.49813 -1.46954 -1.43488 -1.43096 Alpha occ. eigenvalues -- -1.42500 -1.36115 -1.32442 -1.29185 -1.27503 Alpha occ. eigenvalues -- -1.25019 -1.22658 -1.15582 -1.13457 -1.08059 Alpha occ. eigenvalues -- -1.06957 -1.05546 -1.04022 -1.01550 -0.98560 Alpha occ. eigenvalues -- -0.95488 -0.94056 -0.92682 -0.92369 -0.89380 Alpha occ. eigenvalues -- -0.88606 -0.87418 -0.86457 -0.85940 -0.84325 Alpha occ. eigenvalues -- -0.82876 -0.80509 -0.79609 -0.78735 -0.77038 Alpha occ. eigenvalues -- -0.76444 -0.75039 -0.74330 -0.73823 -0.72758 Alpha occ. eigenvalues -- -0.72011 -0.70793 -0.70158 -0.69679 -0.69194 Alpha occ. eigenvalues -- -0.68679 -0.68141 -0.67760 -0.67565 -0.67358 Alpha occ. eigenvalues -- -0.66114 -0.65725 -0.65249 -0.64916 -0.64436 Alpha occ. eigenvalues -- -0.63639 -0.63057 -0.62961 -0.61779 -0.61152 Alpha occ. eigenvalues -- -0.60647 -0.60429 -0.59071 -0.58638 -0.57568 Alpha occ. eigenvalues -- -0.57362 -0.57246 -0.56356 -0.55574 -0.55309 Alpha occ. eigenvalues -- -0.55068 -0.53965 -0.52538 -0.51575 -0.51107 Alpha occ. eigenvalues -- -0.51031 -0.50775 -0.50582 -0.49659 -0.49641 Alpha occ. eigenvalues -- -0.48928 -0.48372 -0.47555 -0.45917 -0.45295 Alpha occ. eigenvalues -- -0.44227 -0.43419 -0.40511 -0.37857 -0.37434 Alpha occ. eigenvalues -- -0.36912 Alpha virt. eigenvalues -- 0.07640 0.08663 0.09750 0.16652 0.16781 Alpha virt. eigenvalues -- 0.19217 0.19676 0.22338 0.23496 0.24677 Alpha virt. eigenvalues -- 0.25219 0.26047 0.26187 0.26948 0.27338 Alpha virt. eigenvalues -- 0.27842 0.27896 0.28698 0.29491 0.29726 Alpha virt. eigenvalues -- 0.30027 0.30121 0.30228 0.30603 0.31703 Alpha virt. eigenvalues -- 0.32191 0.32527 0.32913 0.33037 0.33501 Alpha virt. eigenvalues -- 0.34145 0.35203 0.35501 0.36660 0.37189 Alpha virt. eigenvalues -- 0.38844 0.39377 0.39536 0.40389 0.40896 Alpha virt. eigenvalues -- 0.41775 0.42050 0.43393 0.43725 0.43903 Alpha virt. eigenvalues -- 0.44200 0.45642 0.45934 0.46579 0.48203 Alpha virt. eigenvalues -- 0.48866 0.50870 0.52766 0.53531 0.54563 Alpha virt. eigenvalues -- 0.55578 0.56820 0.58067 0.58440 0.59024 Alpha virt. eigenvalues -- 0.60352 0.61597 0.61970 0.63347 0.63994 Alpha virt. eigenvalues -- 0.64837 0.65745 0.65997 0.67131 0.68634 Alpha virt. eigenvalues -- 0.69081 0.69495 0.69848 0.70174 0.70639 Alpha virt. eigenvalues -- 0.71044 0.71777 0.73005 0.73139 0.73477 Alpha virt. eigenvalues -- 0.73937 0.75205 0.76472 0.77000 0.77189 Alpha virt. eigenvalues -- 0.77470 0.79440 0.79938 0.80830 0.81434 Alpha virt. eigenvalues -- 0.82862 0.83633 0.84042 0.84853 0.86026 Alpha virt. eigenvalues -- 0.86543 0.87062 0.87723 0.88096 0.89013 Alpha virt. eigenvalues -- 0.89741 0.90309 0.90746 0.91792 0.92774 Alpha virt. eigenvalues -- 0.93924 0.94421 0.95030 0.95161 0.95952 Alpha virt. eigenvalues -- 0.96776 0.98016 0.98547 0.99362 0.99897 Alpha virt. eigenvalues -- 1.00944 1.01786 1.02263 1.02449 1.02806 Alpha virt. eigenvalues -- 1.03075 1.05072 1.06069 1.06708 1.07108 Alpha virt. eigenvalues -- 1.07912 1.08095 1.08375 1.08865 1.09522 Alpha virt. eigenvalues -- 1.11019 1.11326 1.12125 1.12192 1.13052 Alpha virt. eigenvalues -- 1.13474 1.13931 1.14238 1.14571 1.15078 Alpha virt. eigenvalues -- 1.15171 1.15475 1.16531 1.16827 1.17542 Alpha virt. eigenvalues -- 1.17705 1.18847 1.19172 1.19428 1.20220 Alpha virt. eigenvalues -- 1.21254 1.21528 1.21917 1.22339 1.23172 Alpha virt. eigenvalues -- 1.23659 1.25317 1.26193 1.26583 1.26995 Alpha virt. eigenvalues -- 1.27679 1.28081 1.30218 1.30850 1.31849 Alpha virt. eigenvalues -- 1.31918 1.33300 1.33680 1.34110 1.34591 Alpha virt. eigenvalues -- 1.34751 1.35522 1.36589 1.36884 1.37479 Alpha virt. eigenvalues -- 1.38248 1.38990 1.39918 1.40369 1.40955 Alpha virt. eigenvalues -- 1.42168 1.43017 1.43299 1.44031 1.45270 Alpha virt. eigenvalues -- 1.45431 1.46134 1.46229 1.47255 1.49069 Alpha virt. eigenvalues -- 1.50177 1.51683 1.52909 1.53712 1.54338 Alpha virt. eigenvalues -- 1.54842 1.55689 1.57309 1.59922 1.60810 Alpha virt. eigenvalues -- 1.61647 1.62386 1.63244 1.63436 1.63673 Alpha virt. eigenvalues -- 1.64007 1.64884 1.66423 1.66489 1.67148 Alpha virt. eigenvalues -- 1.67450 1.67726 1.68584 1.68920 1.70506 Alpha virt. eigenvalues -- 1.70850 1.71773 1.72033 1.74379 1.75559 Alpha virt. eigenvalues -- 1.77568 1.79052 1.80114 1.80405 1.81902 Alpha virt. eigenvalues -- 1.82831 1.83425 1.85349 1.86092 1.86991 Alpha virt. eigenvalues -- 1.87870 1.90217 1.90785 1.92868 1.94319 Alpha virt. eigenvalues -- 1.95012 1.96008 1.97350 1.98847 1.99158 Alpha virt. eigenvalues -- 2.00103 2.01119 2.01692 2.02510 2.02936 Alpha virt. eigenvalues -- 2.04110 2.05563 2.05973 2.06487 2.07210 Alpha virt. eigenvalues -- 2.07593 2.08586 2.09062 2.09738 2.10402 Alpha virt. eigenvalues -- 2.10707 2.10980 2.11666 2.12043 2.12832 Alpha virt. eigenvalues -- 2.13050 2.14133 2.14892 2.15502 2.15904 Alpha virt. eigenvalues -- 2.17181 2.17335 2.18178 2.18583 2.19829 Alpha virt. eigenvalues -- 2.20867 2.21466 2.22839 2.23483 2.24437 Alpha virt. eigenvalues -- 2.25431 2.26359 2.27412 2.28045 2.28922 Alpha virt. eigenvalues -- 2.29249 2.29455 2.30565 2.31554 2.31743 Alpha virt. eigenvalues -- 2.32625 2.33438 2.34240 2.34549 2.34836 Alpha virt. eigenvalues -- 2.36088 2.36565 2.37225 2.38519 2.39138 Alpha virt. eigenvalues -- 2.39462 2.41154 2.41980 2.43805 2.44179 Alpha virt. eigenvalues -- 2.45054 2.45576 2.45897 2.46800 2.47896 Alpha virt. eigenvalues -- 2.48544 2.50297 2.50845 2.52066 2.52309 Alpha virt. eigenvalues -- 2.53781 2.54841 2.55610 2.56273 2.56536 Alpha virt. eigenvalues -- 2.56913 2.59492 2.59929 2.60348 2.62077 Alpha virt. eigenvalues -- 2.64402 2.64945 2.65905 2.66701 2.67346 Alpha virt. eigenvalues -- 2.67735 2.68809 2.68964 2.71992 2.73639 Alpha virt. eigenvalues -- 2.73787 2.74150 2.75170 2.76733 2.77759 Alpha virt. eigenvalues -- 2.79057 2.80431 2.82071 2.83196 2.85064 Alpha virt. eigenvalues -- 2.85559 2.87110 2.89370 2.92580 2.93950 Alpha virt. eigenvalues -- 2.94453 2.95628 2.95855 2.97220 2.98027 Alpha virt. eigenvalues -- 2.99594 3.01212 3.03306 3.04053 3.06033 Alpha virt. eigenvalues -- 3.06375 3.07353 3.08243 3.08288 3.10051 Alpha virt. eigenvalues -- 3.10985 3.12420 3.13981 3.17987 3.19426 Alpha virt. eigenvalues -- 3.19787 3.21582 3.22804 3.24681 3.26545 Alpha virt. eigenvalues -- 3.30972 3.35498 3.36766 3.37817 3.39124 Alpha virt. eigenvalues -- 3.39920 3.40886 3.42508 3.45700 3.47095 Alpha virt. eigenvalues -- 3.49683 3.54031 3.60257 3.72213 3.76679 Alpha virt. eigenvalues -- 3.85725 4.27797 4.28281 4.29380 4.41532 Alpha virt. eigenvalues -- 4.42155 4.43958 4.47633 4.49107 4.49468 Alpha virt. eigenvalues -- 4.53522 4.55138 4.56214 4.58071 4.64559 Alpha virt. eigenvalues -- 4.65278 4.68284 4.70273 4.71136 4.72822 Alpha virt. eigenvalues -- 4.73645 4.74636 4.78640 4.84259 4.89372 Alpha virt. eigenvalues -- 4.96171 4.96759 4.98743 5.06306 5.10138 Alpha virt. eigenvalues -- 5.16242 5.22391 5.36408 6.20592 6.28510 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.381771 2 C -0.538216 3 O -0.748650 4 O -0.573840 5 C 0.860214 6 N -0.929019 7 C 1.123890 8 O -0.608237 9 N -0.895793 10 C 0.276718 11 C -0.399323 12 H 0.246358 13 H 0.215443 14 H 0.188931 15 C 0.204594 16 C 1.187896 17 H 0.279021 18 H 0.178367 19 H 0.466793 20 F -0.375201 21 F -0.334931 22 F -0.348559 23 C -0.138555 24 C -0.091309 25 C -0.133130 26 C -0.271588 27 C 0.538574 28 H 0.280277 29 C 0.775246 30 Cl 0.039367 31 H 0.261925 32 F -0.365230 33 N -0.965282 34 O -0.529589 35 H 0.439513 36 S 1.782212 37 N -0.800790 38 O -0.652042 39 O -0.645991 40 C -0.292454 41 C 0.008313 42 H 0.186452 43 H 0.223908 44 H 0.182969 45 C -0.490902 46 C -0.470897 47 H 0.220050 48 H 0.171988 49 H 0.208817 50 H 0.159751 51 H 0.177340 52 H 0.163973 53 H 0.168857 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628129 2 C 0.044526 3 O -0.281857 4 O -0.573840 5 C 0.860214 6 N -0.929019 7 C 1.123890 8 O -0.608237 9 N -0.895793 10 C 0.276718 11 C -0.120302 15 C 0.204594 16 C 1.187896 20 F -0.375201 21 F -0.334931 22 F -0.348559 23 C 0.141722 24 C -0.091309 25 C -0.133130 26 C -0.009664 27 C 0.538574 29 C 0.775246 30 Cl 0.039367 32 F -0.365230 33 N -0.525770 34 O -0.529589 36 S 1.782212 37 N -0.800790 38 O -0.652042 39 O -0.645991 40 C 0.300876 41 C 0.228363 45 C 0.049654 46 C 0.039273 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2146696750 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 42.88 SMaxX= 28.38 Shift= 13.321419 7.309204 5.524977 Box 1 Number 0 centers from 1 to 176: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 4.29D+01 RnKept= 2.28D+01 NSMCal= 15576 NSMKep= 8633 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 8633 NTPThr= 100 NPartT= 1 Incr= 86 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 86. PRISM was handed 2145814824 working-precision words and 8633 shell-pairs IPart= 0 NShTot= 8633 NBatch= 89 AvBLen= 97.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 87. Electronic moments (au): -272.00000000 -1.03375637 0.47092078 -2.51559285 -20771.83870293 -2731.90928864 -1666.38576691 -5.38188764 -21.79702449 -0.38126808 -1298.70294209 -1116.86216464 -147.89345800 -945.32921422 26448.46276814 -6792.84140163 -1504.91447940 214.75954006 2887.65454851 1476.32733664 -2602220.12162461 -63394.13506233 -23718.04199122 47286.31916147 64198.31755322 -1487.91406948 4977.11154098 4026.78320535 -1120.72781023 -208287.21441429 -124395.52982194 -15787.43213223 -38689.10016903 7366.27514188 6581.87670395 Electronic spatial extent (au): = 25170.1338 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 272.00000000 0.00000000 0.00000000 0.00000000 20653.87700128 2575.18310875 1495.83965515 0.00000000 -0.00000000 0.00000000 1151.32252868 1091.64005802 103.29094001 908.04861102 -26448.88605992 6623.11773366 1400.74541804 -203.80881604 -2917.57208046 -1475.85812538 2542879.48361837 54564.86276603 18063.36412519 -48352.05084754 -66315.63244157 2014.95693859 -5063.82554747 -4088.85839404 1072.37222993 195424.35891367 111237.43125770 13398.76823441 39074.87985486 -7477.43923239 -6492.43888002 Total moments (au): -0.00000000 -1.03375637 0.47092078 -2.51559285 -117.96170165 -156.72617990 -170.54611176 -5.38188764 -21.79702449 -0.38126808 -147.38041341 -25.22210662 -44.60251798 -37.28060319 -0.42329178 -169.72366797 -104.16906136 10.95072402 -29.91753195 0.46921126 -59340.63800623 -8829.27229630 -5654.67786602 -1065.73168607 -2117.31488834 527.04286911 -86.71400649 -62.07518869 -48.35558030 -12862.85550062 -13158.09856424 -2388.66389781 385.77968584 -111.16409051 89.43782392 Traceless Quadrup. (au): 30.44962945 -8.31484880 -22.13478066 -5.38188764 -21.79702449 -0.38126808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6275 Y= 1.1970 Z= -6.3940 Tot= 7.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.6625 YY= -210.8021 ZZ= -229.3904 XY= -7.2388 XZ= -29.3177 YZ= -0.5128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.9558 YY= -11.1838 ZZ= -29.7720 XY= -7.2388 XZ= -29.3177 YZ= -0.5128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8997 YYY= -17.9521 ZZZ= -31.7464 XYY= -26.5349 XXY= -0.3013 XXZ= -120.8028 XZZ= -74.1435 YZZ= 7.7943 YYZ= -21.2941 XYZ= 0.3340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22350.5298 YYYY= -3325.5273 ZZZZ= -2129.8228 XXXY= -401.4057 XXXZ= -797.4823 YYYX= 198.5096 YYYZ= -32.6607 ZZZX= -23.3805 ZZZY= -18.2130 XXYY= -4844.7682 XXZZ= -4955.9709 YYZZ= -899.6854 XXYZ= 145.3031 YYXZ= -41.8697 ZZXY= 33.6866 N-N= 4.207712460845D+03 E-N=-1.458863746161D+04 KE= 2.610680526874D+03 Entering OneElI... OneElI was handed 2146849662 working-precision words. Calculate electrostatic properties NBasis = 556 MinDer = 0 MaxDer = 0 NGrid = 53 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.73 SMaxX= 28.38 Shift= 13.321419 7.309204 5.524977 Box 1 Number 0 centers from 1 to 176: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.57D+01 RnKept= 1.97D+01 NSMCal= 15576 NSMKep= 7258 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 384674 NTPThr= 100 NPartT= 12 Incr= 320 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 320. PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs PRISM was handed 178637012 working-precision words and 7258 shell-pairs IPart= 0 NShTot= 33602 NBatch= 634 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 31641 NBatch= 597 AvBLen= 53.0 IPart= 5 NShTot= 31906 NBatch= 602 AvBLen= 53.0 IPart= 6 NShTot= 31853 NBatch= 601 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 30899 NBatch= 583 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 31376 NBatch= 592 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 31270 NBatch= 590 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 31588 NBatch= 596 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 32118 NBatch= 606 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 32330 NBatch= 610 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 32701 NBatch= 617 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 33390 NBatch= 630 AvBLen= 53.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 3841. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.048010 -0.030401 -0.017609 2 Atom -0.000112 -0.014298 0.014410 3 Atom -1.285497 0.491606 0.793891 4 Atom 0.209495 0.451979 -0.661474 5 Atom 0.327348 -0.105512 -0.221835 6 Atom -0.405036 -0.004539 0.409575 7 Atom 0.035905 0.136005 -0.171910 8 Atom 1.257980 -0.883724 -0.374257 9 Atom -0.253234 -0.038496 0.291731 10 Atom 0.186787 -0.107765 -0.079021 11 Atom 0.017464 0.007909 -0.025373 12 Atom -0.035440 0.104186 -0.068746 13 Atom -0.025751 -0.069014 0.094765 14 Atom 0.023811 0.071980 -0.095792 15 Atom -0.094893 0.027675 0.067218 16 Atom 0.237111 -0.069885 -0.167225 17 Atom 0.134168 -0.143349 0.009180 18 Atom -0.021735 0.108326 -0.086591 19 Atom -0.412419 0.255880 0.156539 20 Atom -0.976793 -0.379460 1.356253 21 Atom 1.344088 -0.299113 -1.044975 22 Atom 1.340015 0.138152 -1.478167 23 Atom 0.144118 -0.011741 -0.132377 24 Atom 0.077886 -0.004460 -0.073426 25 Atom -0.120681 0.054454 0.066227 26 Atom 0.069987 0.005795 -0.075782 27 Atom -0.033297 0.157522 -0.124225 28 Atom 0.142862 -0.130109 -0.012753 29 Atom 0.066568 -0.318903 0.252335 30 Atom -2.094383 0.239171 1.855212 31 Atom 0.148350 -0.148409 0.000059 32 Atom -1.142445 1.005310 0.137136 33 Atom -0.498277 0.680038 -0.181761 34 Atom 1.380586 -0.622296 -0.758289 35 Atom 0.140260 0.081509 -0.221769 36 Atom -0.522941 0.649196 -0.126255 37 Atom -0.311823 0.303999 0.007824 38 Atom 0.600911 -0.994420 0.393509 39 Atom 0.370924 -0.392012 0.021087 40 Atom -0.258291 0.101850 0.156441 41 Atom 0.191163 -0.181212 -0.009951 42 Atom -0.017956 0.040801 -0.022845 43 Atom 0.141705 -0.270436 0.128731 44 Atom 0.070490 0.164526 -0.235015 45 Atom -0.019176 -0.025382 0.044558 46 Atom 0.015911 0.018209 -0.034120 47 Atom -0.240764 0.098674 0.142090 48 Atom 0.137250 -0.172155 0.034905 49 Atom 0.153704 0.135291 -0.288995 50 Atom -0.268273 0.122870 0.145402 51 Atom 0.139446 -0.157749 0.018303 52 Atom -0.245449 0.122720 0.122729 53 Atom -0.034750 -0.088282 0.123032 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.021278 0.428462 -0.059615 2 Atom 0.061434 -0.030138 0.019512 3 Atom -1.032426 -0.054050 0.875605 4 Atom 1.168601 0.441318 0.581452 5 Atom 0.094548 -0.239070 0.244239 6 Atom -0.251846 0.373994 -0.573101 7 Atom 0.138921 -0.105464 0.311232 8 Atom -0.080839 -0.744009 -0.137875 9 Atom -0.389013 0.308127 -0.657299 10 Atom -0.026420 -0.203538 0.149619 11 Atom 0.030157 -0.048328 0.140555 12 Atom -0.095258 -0.194649 -0.115221 13 Atom -0.197711 0.110187 0.124206 14 Atom 0.110050 0.182740 -0.140860 15 Atom -0.149977 0.102539 -0.105272 16 Atom 0.253316 0.020379 -0.007236 17 Atom -0.082181 -0.047165 -0.235926 18 Atom -0.086646 -0.214192 -0.102053 19 Atom -0.013974 -0.263281 0.026505 20 Atom 2.095684 -0.002941 0.010375 21 Atom -0.371893 0.551403 2.107627 22 Atom -0.291177 -0.514162 -1.968759 23 Atom 0.094832 0.121160 -0.290079 24 Atom 0.070705 0.027915 -0.099131 25 Atom -0.195302 0.153553 -0.214103 26 Atom 0.053413 0.050566 -0.149884 27 Atom 0.317131 -0.201186 -0.157357 28 Atom -0.043409 0.031411 0.237414 29 Atom -0.162745 -0.016825 -0.276514 30 Atom -2.496605 0.502659 0.169074 31 Atom -0.036210 0.016712 0.241133 32 Atom 1.188220 -1.807205 0.641049 33 Atom 0.409710 0.053269 0.559763 34 Atom -0.929864 0.205428 -0.200765 35 Atom -0.050389 0.121626 0.286622 36 Atom 0.537224 -0.139963 0.145173 37 Atom -0.487010 0.631117 -0.742212 38 Atom -0.390773 0.206419 0.761125 39 Atom -0.559495 -0.461667 -0.932903 40 Atom -0.200749 -0.007923 0.012551 41 Atom -0.041108 -0.050597 -0.226197 42 Atom 0.129435 -0.174486 0.150938 43 Atom 0.031168 0.010970 -0.137487 44 Atom -0.009095 0.176795 -0.008669 45 Atom 0.029011 -0.017805 0.008364 46 Atom -0.002060 -0.000773 0.017146 47 Atom -0.137020 0.071477 0.008392 48 Atom -0.075203 -0.053405 -0.201292 49 Atom -0.005363 0.043206 0.091415 50 Atom -0.110381 0.082227 0.025061 51 Atom -0.085514 -0.054441 -0.202465 52 Atom -0.128056 0.107074 0.034852 53 Atom 0.222239 -0.075033 0.089087 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5543 2.662 0.950 0.888 0.9481 0.1337 -0.2884 6 N(14) Bbb -0.4064 1.952 0.696 0.651 0.0528 0.8284 0.5577 Bcc 0.9607 -4.614 -1.646 -1.539 0.3135 -0.5439 0.7784 Baa -0.6190 2.973 1.061 0.992 0.4942 0.7757 0.3926 9 N(14) Bbb -0.3733 1.793 0.640 0.598 0.7899 -0.2120 -0.5755 Bcc 0.9924 -4.766 -1.701 -1.590 0.3631 -0.5945 0.7174 Baa -3.7309 -71.576 -25.540 -23.875 0.8412 0.5329 -0.0918 30 Cl(35) Bbb 1.7334 33.254 11.866 11.092 -0.3820 0.7058 0.5966 Bcc 1.9975 38.322 13.674 12.783 0.3827 -0.4667 0.7973 Baa -0.6740 3.237 1.155 1.080 0.8348 -0.4063 0.3717 33 N(14) Bbb -0.3808 1.829 0.653 0.610 -0.4927 -0.2496 0.8337 Bcc 1.0548 -5.066 -1.808 -1.690 0.2459 0.8790 0.4085 Baa -0.8129 3.904 1.393 1.302 0.7223 -0.1357 -0.6782 37 N(14) Bbb -0.4799 2.305 0.822 0.769 0.5343 0.7321 0.4226 Bcc 1.2928 -6.209 -2.215 -2.071 -0.4391 0.6676 -0.6013 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 6 10:47:52 2024, MaxMem= 2147483648 cpu: 1.8 elap: 0.3 FitSet: NAtFit= 53 NAtPot= 53 NAtFrz= 0 MDM= 57 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 8 1.40 5 6 1.50 6 7 1.50 7 6 1.50 8 8 1.40 9 7 1.50 10 6 1.50 11 6 1.50 12 1 1.20 13 1 1.20 14 1 1.20 15 6 1.50 16 6 1.50 17 1 1.20 18 1 1.20 19 1 1.20 20 9 1.35 21 9 1.35 22 9 1.35 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 6 1.50 28 1 1.20 29 6 1.50 30 17 1.70 31 1 1.20 32 9 1.35 33 7 1.50 34 8 1.40 35 1 1.20 36 16 1.75 37 7 1.50 38 8 1.40 39 8 1.40 40 6 1.50 41 6 1.50 42 1 1.20 43 1 1.20 44 1 1.20 45 6 1.50 46 6 1.50 47 1 1.20 48 1 1.20 49 1 1.20 50 1 1.20 51 1 1.20 52 1 1.20 53 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at -5.331535 0.747437 1.527471 Atomic Center 2 is at -6.122232 1.906978 0.945703 Atomic Center 3 is at -6.106521 -0.203834 2.149908 Atomic Center 4 is at -1.553661 -1.471905 -1.820137 Atomic Center 5 is at -2.423854 -1.011151 -1.149866 Atomic Center 6 is at -2.229301 0.134310 -0.381450 Atomic Center 7 is at -3.201319 0.739021 0.399788 Atomic Center 8 is at -2.970870 1.759066 0.976862 Atomic Center 9 is at -4.430705 0.112020 0.495368 Atomic Center 10 is at -4.692162 -1.010233 -0.278704 Atomic Center 11 is at -3.770494 -1.559243 -1.062735 Atomic Center 12 is at -4.645111 1.117458 2.263571 Atomic Center 13 is at -5.446979 2.650028 0.545021 Atomic Center 14 is at -6.702995 2.365630 1.738924 Atomic Center 15 is at -0.963216 0.788691 -0.460727 Atomic Center 16 is at -6.065608 -1.673325 -0.292263 Atomic Center 17 is at -3.977711 -2.407836 -1.676858 Atomic Center 18 is at -6.794912 1.583525 0.161191 Atomic Center 19 is at -6.987831 -0.208195 1.805236 Atomic Center 20 is at -7.049391 -0.783289 -0.293278 Atomic Center 21 is at -6.244507 -2.484547 0.722652 Atomic Center 22 is at -6.212571 -2.387986 -1.388488 Atomic Center 23 is at 0.117059 0.350693 0.267892 Atomic Center 24 is at 1.364908 0.960968 0.165225 Atomic Center 25 is at 1.480753 2.066303 -0.668551 Atomic Center 26 is at 0.401314 2.533580 -1.398033 Atomic Center 27 is at -0.801182 1.878034 -1.292465 Atomic Center 28 is at 0.004957 -0.484313 0.931336 Atomic Center 29 is at 2.439498 0.344449 1.026938 Atomic Center 30 is at 2.964174 2.970689 -0.811230 Atomic Center 31 is at 0.486894 3.393921 -2.031249 Atomic Center 32 is at -1.829605 2.307351 -1.997059 Atomic Center 33 is at 3.654308 0.114724 0.412946 Atomic Center 34 is at 2.200478 -0.007275 2.135448 Atomic Center 35 is at 3.881820 0.612749 -0.419223 Atomic Center 36 is at 5.001456 -0.448887 1.239846 Atomic Center 37 is at 5.991685 -0.617389 -0.048512 Atomic Center 38 is at 4.656180 -1.705742 1.804552 Atomic Center 39 is at 5.526387 0.586730 2.061707 Atomic Center 40 is at 7.323449 -0.011784 0.058028 Atomic Center 41 is at 5.835831 -1.854586 -0.852892 Atomic Center 42 is at 7.970211 -0.546988 0.742909 Atomic Center 43 is at 7.233960 1.008996 0.389105 Atomic Center 44 is at 7.769274 -0.019164 -0.925253 Atomic Center 45 is at 6.798873 -2.960317 -0.421967 Atomic Center 46 is at 5.950535 -1.533180 -2.342377 Atomic Center 47 is at 4.829445 -2.202173 -0.671193 Atomic Center 48 is at 6.583045 -3.867864 -0.976105 Atomic Center 49 is at 6.689827 -3.174953 0.633563 Atomic Center 50 is at 7.831804 -2.693203 -0.621116 Atomic Center 51 is at 5.713628 -2.417960 -2.923692 Atomic Center 52 is at 6.951331 -1.221065 -2.620269 Atomic Center 53 is at 5.258192 -0.747865 -2.624929 ESP Fit Center 54 is at -6.034627 1.678482 3.273558 ESP Fit Center 55 is at -4.024570 -0.410432 2.694169 ESP Fit Center 56 is at -5.260033 2.692977 2.691789 ESP Fit Center 57 is at -5.149814 3.029209 2.430627 ESP Fit Center 58 is at -4.815268 3.064847 2.112401 ESP Fit Center 59 is at -5.130342 3.343979 2.112401 ESP Fit Center 60 is at -5.503062 3.539597 2.112401 ESP Fit Center 61 is at -6.226552 3.963983 1.355393 ESP Fit Center 62 is at -8.087424 1.290395 1.355393 ESP Fit Center 63 is at -6.531922 3.966627 0.945703 ESP Fit Center 64 is at -6.925868 3.847125 0.945703 ESP Fit Center 65 is at -6.638489 3.900877 0.536013 ESP Fit Center 66 is at -7.029290 3.756140 0.536013 ESP Fit Center 67 is at -7.382956 3.535698 0.536013 ESP Fit Center 68 is at -7.685008 3.248577 0.536013 ESP Fit Center 69 is at -7.923080 2.906530 0.536013 ESP Fit Center 70 is at -6.840355 3.709329 0.142068 ESP Fit Center 71 is at -7.211018 3.512816 0.142068 ESP Fit Center 72 is at -7.530770 3.241216 0.142068 ESP Fit Center 73 is at -6.741403 3.539597 -0.220994 ESP Fit Center 74 is at -7.114122 3.343979 -0.220994 ESP Fit Center 75 is at -6.739092 3.257712 -0.539221 ESP Fit Center 76 is at -6.441514 3.029137 -0.800383 ESP Fit Center 77 is at -5.318597 1.906978 -0.994444 ESP Fit Center 78 is at -6.122232 2.710613 -0.994444 ESP Fit Center 79 is at -5.426264 1.505160 -0.994444 ESP Fit Center 80 is at -5.712543 1.906978 -1.113946 ESP Fit Center 81 is at -5.917388 2.261779 -1.113946 ESP Fit Center 82 is at -6.106521 -0.203834 4.109908 ESP Fit Center 83 is at -5.699014 -0.203834 4.067077 ESP Fit Center 84 is at -5.902767 0.149077 4.067077 ESP Fit Center 85 is at -6.310274 0.149077 4.067077 ESP Fit Center 86 is at -6.514028 -0.203834 4.067077 ESP Fit Center 87 is at -6.310274 -0.556745 4.067077 ESP Fit Center 88 is at -5.902767 -0.556745 4.067077 ESP Fit Center 89 is at -5.309317 -0.203834 3.940457 ESP Fit Center 90 is at -5.416122 0.194768 3.940457 ESP Fit Center 91 is at -5.707919 0.486565 3.940457 ESP Fit Center 92 is at -6.106521 0.593370 3.940457 ESP Fit Center 93 is at -6.505123 0.486565 3.940457 ESP Fit Center 94 is at -6.796920 0.194768 3.940457 ESP Fit Center 95 is at -6.903725 -0.203834 3.940457 ESP Fit Center 96 is at -6.796920 -0.602436 3.940457 ESP Fit Center 97 is at -6.505123 -0.894233 3.940457 ESP Fit Center 98 is at -6.106521 -1.001038 3.940457 ESP Fit Center 99 is at -5.707919 -0.894233 3.940457 ESP Fit Center 100 is at -5.416122 -0.602436 3.940457 ESP Fit Center 101 is at -4.954462 -0.203834 3.735581 ESP Fit Center 102 is at -5.032258 0.212338 3.735581 ESP Fit Center 103 is at -5.255139 0.572303 3.735581 ESP Fit Center 104 is at -5.593004 0.827447 3.735581 ESP Fit Center 105 is at -6.000222 0.943311 3.735581 ESP Fit Center 106 is at -6.421797 0.904246 3.735581 ESP Fit Center 107 is at -6.800791 0.715529 3.735581 ESP Fit Center 108 is at -7.086021 0.402647 3.735581 ESP Fit Center 109 is at -7.238964 0.007856 3.735581 ESP Fit Center 110 is at -7.238964 -0.415524 3.735581 ESP Fit Center 111 is at -7.086021 -0.810315 3.735581 ESP Fit Center 112 is at -6.800791 -1.123197 3.735581 ESP Fit Center 113 is at -6.421797 -1.311914 3.735581 ESP Fit Center 114 is at -6.000222 -1.350978 3.735581 ESP Fit Center 115 is at -5.593004 -1.235115 3.735581 ESP Fit Center 116 is at -5.255139 -0.979971 3.735581 ESP Fit Center 117 is at -5.032258 -0.620006 3.735581 ESP Fit Center 118 is at -4.649957 -0.203834 3.461404 ESP Fit Center 119 is at -6.313811 1.237904 3.461404 ESP Fit Center 120 is at -6.711599 1.121103 3.461404 ESP Fit Center 121 is at -7.060367 0.896964 3.461404 ESP Fit Center 122 is at -7.331860 0.583644 3.461404 ESP Fit Center 123 is at -7.504084 0.206528 3.461404 ESP Fit Center 124 is at -7.563085 -0.203834 3.461404 ESP Fit Center 125 is at -7.504084 -0.614195 3.461404 ESP Fit Center 126 is at -7.331860 -0.991312 3.461404 ESP Fit Center 127 is at -7.060367 -1.304631 3.461404 ESP Fit Center 128 is at -6.711599 -1.528771 3.461404 ESP Fit Center 129 is at -6.313811 -1.645572 3.461404 ESP Fit Center 130 is at -5.899230 -1.645572 3.461404 ESP Fit Center 131 is at -5.501442 -1.528771 3.461404 ESP Fit Center 132 is at -5.152674 -1.304631 3.461404 ESP Fit Center 133 is at -4.881181 -0.991312 3.461404 ESP Fit Center 134 is at -4.708958 -0.614195 3.461404 ESP Fit Center 135 is at -6.829243 1.332028 3.129908 ESP Fit Center 136 is at -7.188490 1.104043 3.129908 ESP Fit Center 137 is at -7.479754 0.793879 3.129908 ESP Fit Center 138 is at -7.479754 -1.201546 3.129908 ESP Fit Center 139 is at -7.188490 -1.511711 3.129908 ESP Fit Center 140 is at -6.829243 -1.739696 3.129908 ESP Fit Center 141 is at -6.424584 -1.871178 3.129908 ESP Fit Center 142 is at -5.999940 -1.897894 3.129908 ESP Fit Center 143 is at -5.581992 -1.818167 3.129908 ESP Fit Center 144 is at -5.197003 -1.637004 3.129908 ESP Fit Center 145 is at -4.869162 -1.365791 3.129908 ESP Fit Center 146 is at -4.619069 -1.021567 3.129908 ESP Fit Center 147 is at -4.462438 -0.625963 3.129908 ESP Fit Center 148 is at -7.268750 -1.661223 2.755581 ESP Fit Center 149 is at -6.915311 -1.883304 2.755581 ESP Fit Center 150 is at -6.521316 -2.021168 2.755581 ESP Fit Center 151 is at -6.106521 -2.067905 2.755581 ESP Fit Center 152 is at -5.691726 -2.021168 2.755581 ESP Fit Center 153 is at -5.297731 -1.883304 2.755581 ESP Fit Center 154 is at -4.944292 -1.661223 2.755581 ESP Fit Center 155 is at -4.649132 -1.366063 2.755581 ESP Fit Center 156 is at -4.427051 -1.012624 2.755581 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Center 1008 is at -6.639371 -0.073113 -1.996110 ESP Fit Center 1009 is at -7.049391 0.036752 -1.996110 ESP Fit Center 1010 is at -7.459411 -0.073113 -1.996110 ESP Fit Center 1011 is at -7.759567 -0.373269 -1.996110 ESP Fit Center 1012 is at -7.869431 -0.783289 -1.996110 ESP Fit Center 1013 is at -7.759567 -1.193309 -1.996110 ESP Fit Center 1014 is at -6.839109 -0.419069 -2.135892 ESP Fit Center 1015 is at -7.259673 -0.419069 -2.135892 ESP Fit Center 1016 is at -7.469956 -0.783289 -2.135892 ESP Fit Center 1017 is at -7.049391 -0.783289 -2.183278 ESP Fit Center 1018 is at -6.244507 -2.484547 2.612652 ESP Fit Center 1019 is at -5.823943 -2.484547 2.565266 ESP Fit Center 1020 is at -6.034225 -2.120327 2.565266 ESP Fit Center 1021 is at -6.454790 -2.120327 2.565266 ESP Fit Center 1022 is at -6.665072 -2.484547 2.565266 ESP Fit Center 1023 is at -6.454790 -2.848767 2.565266 ESP Fit Center 1024 is at -6.034225 -2.848767 2.565266 ESP Fit Center 1025 is at -5.424467 -2.484547 2.425483 ESP Fit Center 1026 is at -5.534332 -2.074527 2.425483 ESP Fit Center 1027 is at -6.954683 -2.074527 2.425483 ESP Fit Center 1028 is at -7.064548 -2.484547 2.425483 ESP Fit Center 1029 is at -6.954683 -2.894567 2.425483 ESP Fit Center 1030 is at -6.654527 -3.194723 2.425483 ESP Fit Center 1031 is at -6.244507 -3.304587 2.425483 ESP Fit Center 1032 is at -5.834487 -3.194723 2.425483 ESP Fit Center 1033 is at -5.534332 -2.894567 2.425483 ESP Fit Center 1034 is at -5.066112 -2.484547 2.200313 ESP Fit Center 1035 is at -5.137177 -2.081512 2.200313 ESP Fit Center 1036 is at -7.351837 -2.081512 2.200313 ESP Fit Center 1037 is at -7.422903 -2.484547 2.200313 ESP Fit Center 1038 is at -7.351837 -2.887582 2.200313 ESP Fit Center 1039 is at -7.147211 -3.242005 2.200313 ESP Fit Center 1040 is at -6.833705 -3.505068 2.200313 ESP Fit Center 1041 is at -6.449134 -3.645040 2.200313 ESP Fit Center 1042 is at -6.039881 -3.645040 2.200313 ESP Fit Center 1043 is at -5.655309 -3.505068 2.200313 ESP Fit Center 1044 is at -5.341804 -3.242005 2.200313 ESP Fit Center 1045 is at -5.137177 -2.887582 2.200313 ESP Fit Center 1046 is at -4.766846 -2.484547 1.901048 ESP Fit Center 1047 is at -4.826701 -2.068242 1.901048 ESP Fit Center 1048 is at -7.662313 -2.068242 1.901048 ESP Fit Center 1049 is at -7.722169 -2.484547 1.901048 ESP Fit Center 1050 is at -7.662313 -2.900852 1.901048 ESP Fit Center 1051 is at -7.487595 -3.283431 1.901048 ESP Fit Center 1052 is at -7.212170 -3.601289 1.901048 ESP Fit Center 1053 is at -6.858350 -3.828675 1.901048 ESP Fit Center 1054 is at -6.454800 -3.947168 1.901048 ESP Fit Center 1055 is at -6.034214 -3.947168 1.901048 ESP Fit Center 1056 is at -5.630664 -3.828675 1.901048 ESP Fit Center 1057 is at -5.276845 -3.601289 1.901048 ESP Fit Center 1058 is at -5.001419 -3.283431 1.901048 ESP Fit Center 1059 is at -4.826701 -2.900852 1.901048 ESP Fit Center 1060 is at -4.541676 -2.484547 1.542692 ESP Fit Center 1061 is at -4.591157 -2.077033 1.542692 ESP Fit Center 1062 is at 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Fit Center 1297 is at 1.154441 2.694323 1.331922 ESP Fit Center 1298 is at 0.745738 2.593587 1.331922 ESP Fit Center 1299 is at 0.373018 2.397968 1.331922 ESP Fit Center 1300 is at 1.469946 -0.976334 -0.638410 ESP Fit Center 1301 is at 1.883953 -0.908461 -0.638410 ESP Fit Center 1302 is at 1.575376 -0.772388 -1.001473 ESP Fit Center 1303 is at 1.984079 -0.671651 -1.001473 ESP Fit Center 1304 is at 1.576235 -0.508842 -1.319699 ESP Fit Center 1305 is at 1.981768 -0.389767 -1.319699 ESP Fit Center 1306 is at 2.337327 -0.161263 -1.319699 ESP Fit Center 1307 is at 1.045627 -0.161192 -1.580861 ESP Fit Center 1308 is at 1.472558 -0.200753 -1.580861 ESP Fit Center 1309 is at 1.884950 -0.083417 -1.580861 ESP Fit Center 1310 is at 2.227108 0.174969 -1.580861 ESP Fit Center 1311 is at 0.963091 0.264999 -1.774922 ESP Fit Center 1312 is at 1.364908 0.157332 -1.774922 ESP Fit Center 1313 is at 1.766726 0.264999 -1.774922 ESP Fit Center 1314 is at 1.480753 2.869938 1.271596 ESP Fit Center 1315 is at 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Center 1334 is at 1.588402 0.904582 -2.414638 ESP Fit Center 1335 is at 2.000795 1.021918 -2.414638 ESP Fit Center 1336 is at 2.342953 1.280304 -2.414638 ESP Fit Center 1337 is at 1.882570 1.370334 -2.608698 ESP Fit Center 1338 is at -0.000504 3.229549 0.542114 ESP Fit Center 1339 is at -0.294654 2.935398 0.542114 ESP Fit Center 1340 is at 0.508963 3.695301 0.348053 ESP Fit Center 1341 is at 0.082032 3.655740 0.348053 ESP Fit Center 1342 is at -0.301778 3.464625 0.348053 ESP Fit Center 1343 is at 0.612641 4.003390 0.086892 ESP Fit Center 1344 is at 0.189987 4.003390 0.086892 ESP Fit Center 1345 is at -0.215546 3.884315 0.086892 ESP Fit Center 1346 is at -0.571105 3.655811 0.086892 ESP Fit Center 1347 is at 0.611781 4.266936 -0.231335 ESP Fit Center 1348 is at 0.190847 4.266936 -0.231335 ESP Fit Center 1349 is at -0.217857 4.166199 -0.231335 ESP Fit Center 1350 is at -0.590576 3.970581 -0.231335 ESP Fit Center 1351 is at -0.905650 3.691450 -0.231335 ESP Fit Center 1352 is at 0.920358 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-0.801182 2.681669 0.647682 ESP Fit Center 1390 is at -1.202999 2.574003 0.647682 ESP Fit Center 1391 is at -0.693532 3.039755 0.453621 ESP Fit Center 1392 is at -1.120464 3.000194 0.453621 ESP Fit Center 1393 is at -1.012508 3.347844 0.192459 ESP Fit Center 1394 is at -1.418041 3.228769 0.192459 ESP Fit Center 1395 is at -1.011649 3.611389 -0.125768 ESP Fit Center 1396 is at -1.420352 3.510653 -0.125768 ESP Fit Center 1397 is at -1.793072 3.315035 -0.125768 ESP Fit Center 1398 is at -1.115062 3.792623 -0.488830 ESP Fit Center 1399 is at -1.519304 3.680385 -0.488830 ESP Fit Center 1400 is at -1.889967 3.483872 -0.488830 ESP Fit Center 1401 is at -1.317438 3.871933 -0.882775 ESP Fit Center 1402 is at 0.454843 0.399328 -2.096100 ESP Fit Center 1403 is at -0.590714 0.144679 -2.459163 ESP Fit Center 1404 is at -0.182011 0.245415 -2.459163 ESP Fit Center 1405 is at 0.190708 0.441033 -2.459163 ESP Fit Center 1406 is at 0.505783 0.720165 -2.459163 ESP Fit Center 1407 is at -1.418041 0.527299 -2.777389 ESP Fit Center 1408 is at -1.012508 0.408224 -2.777389 ESP Fit Center 1409 is at -0.589855 0.408224 -2.777389 ESP Fit Center 1410 is at -0.184322 0.527299 -2.777389 ESP Fit Center 1411 is at 0.171237 0.755803 -2.777389 ESP Fit Center 1412 is at -1.120464 0.755874 -3.038551 ESP Fit Center 1413 is at -0.693532 0.716313 -3.038551 ESP Fit Center 1414 is at -0.281140 0.833649 -3.038551 ESP Fit Center 1415 is at 0.061018 1.092035 -3.038551 ESP Fit Center 1416 is at -0.801182 1.074399 -3.232612 ESP Fit Center 1417 is at -0.399364 1.182066 -3.232612 ESP Fit Center 1418 is at -0.105213 1.476216 -3.232612 ESP Fit Center 1419 is at -0.391492 1.878034 -3.352114 ESP Fit Center 1420 is at -0.596337 1.523232 -3.352114 ESP Fit Center 1421 is at 0.004957 -0.484313 2.611336 ESP Fit Center 1422 is at 0.222365 -0.107751 2.554092 ESP Fit Center 1423 is at -0.212451 -0.107751 2.554092 ESP Fit Center 1424 is at -0.429859 -0.484313 2.554092 ESP Fit Center 1425 is at -0.212451 -0.860875 2.554092 ESP Fit Center 1426 is at 0.222365 -0.860875 2.554092 ESP Fit Center 1427 is at 0.004957 0.355687 2.386259 ESP Fit Center 1428 is at -0.415043 0.243148 2.386259 ESP Fit Center 1429 is at -0.722504 -0.064313 2.386259 ESP Fit Center 1430 is at -0.835043 -0.484313 2.386259 ESP Fit Center 1431 is at -0.722504 -0.904313 2.386259 ESP Fit Center 1432 is at -0.415043 -1.211775 2.386259 ESP Fit Center 1433 is at 0.004957 -1.324313 2.386259 ESP Fit Center 1434 is at 0.424957 -1.211775 2.386259 ESP Fit Center 1435 is at -1.005049 0.141056 2.119276 ESP Fit Center 1436 is at -1.162755 -0.266030 2.119276 ESP Fit Center 1437 is at -1.162755 -0.702596 2.119276 ESP Fit Center 1438 is at -1.005049 -1.109683 2.119276 ESP Fit Center 1439 is at -0.710936 -1.432309 2.119276 ESP Fit Center 1440 is at -0.320138 -1.626904 2.119276 ESP Fit Center 1441 is at 0.114566 -1.667185 2.119276 ESP Fit Center 1442 is at 0.534467 -1.547713 2.119276 ESP Fit Center 1443 is at -1.433715 -0.267468 1.771336 ESP Fit Center 1444 is at -1.433715 -0.701158 1.771336 ESP Fit Center 1445 is at -1.305883 -1.115580 1.771336 ESP Fit Center 1446 is at -1.061577 -1.473912 1.771336 ESP Fit Center 1447 is at -0.722504 -1.744313 1.771336 ESP Fit Center 1448 is at -0.318794 -1.902758 1.771336 ESP Fit Center 1449 is at 0.113684 -1.935168 1.771336 ESP Fit Center 1450 is at 0.536500 -1.838663 1.771336 ESP Fit Center 1451 is at 0.912086 -1.621818 1.771336 ESP Fit Center 1452 is at -1.562504 -0.904313 1.366152 ESP Fit Center 1453 is at -1.400390 -1.295691 1.366152 ESP Fit Center 1454 is at -1.142504 -1.631775 1.366152 ESP Fit Center 1455 is at -0.806421 -1.889661 1.366152 ESP Fit Center 1456 is at -0.415043 -2.051775 1.366152 ESP Fit Center 1457 is at 0.004957 -2.107069 1.366152 ESP Fit Center 1458 is at 0.424957 -2.051775 1.366152 ESP Fit Center 1459 is at 0.816335 -1.889661 1.366152 ESP Fit Center 1460 is at 1.152418 -1.631775 1.366152 ESP Fit Center 1461 is at -1.354192 -1.471792 0.931336 ESP Fit Center 1462 is at -1.065915 -1.778775 0.931336 ESP Fit Center 1463 is at -0.710352 -2.004423 0.931336 ESP Fit Center 1464 is at -0.309844 -2.134556 0.931336 ESP Fit Center 1465 is at 0.110445 -2.160998 0.931336 ESP Fit Center 1466 is at 0.524106 -2.082088 0.931336 ESP Fit Center 1467 is at 0.905146 -1.902784 0.931336 ESP Fit Center 1468 is at 1.229624 -1.634352 0.931336 ESP Fit Center 1469 is at -1.142504 -1.631775 0.496520 ESP Fit Center 1470 is at -0.806421 -1.889661 0.496520 ESP Fit Center 1471 is at -0.415043 -2.051775 0.496520 ESP Fit Center 1472 is at 0.004957 -2.107069 0.496520 ESP Fit Center 1473 is at 0.424957 -2.051775 0.496520 ESP Fit Center 1474 is at 0.816335 -1.889661 0.496520 ESP Fit Center 1475 is at 1.152418 -1.631775 0.496520 ESP Fit Center 1476 is at -0.722504 -1.744313 0.091336 ESP Fit Center 1477 is at -0.318794 -1.902758 0.091336 ESP Fit Center 1478 is at 0.113684 -1.935168 0.091336 ESP Fit Center 1479 is at 0.536500 -1.838663 0.091336 ESP Fit Center 1480 is at 0.912086 -1.621818 0.091336 ESP Fit Center 1481 is at 3.746462 1.502319 2.193635 ESP Fit Center 1482 is at 3.431388 1.781450 2.193635 ESP Fit Center 1483 is at 3.058669 1.977068 2.193635 ESP Fit Center 1484 is at 2.649965 2.077805 2.193635 ESP Fit Center 1485 is at 2.229030 2.077805 2.193635 ESP Fit Center 1486 is at 1.820327 1.977068 2.193635 ESP Fit Center 1487 is at 3.695522 1.823156 1.830573 ESP Fit Center 1488 is at 3.348279 2.058593 1.830573 ESP Fit Center 1489 is at 2.958542 2.213878 1.830573 ESP Fit Center 1490 is at 2.544535 2.281751 1.830573 ESP Fit Center 1491 is at 2.125617 2.259038 1.830573 ESP Fit Center 1492 is at 3.528978 2.092359 1.436627 ESP Fit Center 1493 is at 2.335178 2.401455 1.436627 ESP Fit Center 1494 is at 1.635863 -1.595698 1.026938 ESP Fit Center 1495 is at 2.029808 -1.715200 1.026938 ESP Fit Center 1496 is at 2.439498 -1.755551 1.026938 ESP Fit Center 1497 is at 1.532440 -1.504713 0.617248 ESP Fit Center 1498 is at 1.923242 -1.649450 0.617248 ESP Fit Center 1499 is at 2.335178 -1.712556 0.617248 ESP Fit Center 1500 is at 1.721375 -1.457902 0.223303 ESP Fit Center 1501 is at 2.125617 -1.570139 0.223303 ESP Fit Center 1502 is at 1.820327 -1.288170 -0.139760 ESP Fit Center 1503 is at 2.229030 -1.388906 -0.139760 ESP Fit Center 1504 is at 1.822638 -1.006285 -0.457986 ESP Fit Center 1505 is at 2.964174 2.970689 1.568770 ESP Fit Center 1506 is at 3.377457 2.970689 1.532613 ESP Fit Center 1507 is at 3.170815 3.328602 1.532613 ESP Fit Center 1508 is at 2.757533 3.328602 1.532613 ESP Fit Center 1509 is at 2.550891 2.970689 1.532613 ESP Fit Center 1510 is at 2.757533 2.612776 1.532613 ESP Fit Center 1511 is at 3.170815 2.612776 1.532613 ESP Fit Center 1512 is at 3.778182 2.970689 1.425238 ESP Fit Center 1513 is at 3.669126 3.377693 1.425238 ESP Fit Center 1514 is at 3.371178 3.675641 1.425238 ESP Fit Center 1515 is at 2.964174 3.784697 1.425238 ESP Fit Center 1516 is at 2.557170 3.675641 1.425238 ESP Fit Center 1517 is at 2.259223 3.377693 1.425238 ESP Fit Center 1518 is at 2.150166 2.970689 1.425238 ESP Fit Center 1519 is at 2.259223 2.563685 1.425238 ESP Fit Center 1520 is at 3.371178 2.265737 1.425238 ESP Fit Center 1521 is at 3.669126 2.563685 1.425238 ESP Fit Center 1522 is at 4.154174 2.970689 1.249911 ESP Fit Center 1523 is at 4.082408 3.377693 1.249911 ESP Fit Center 1524 is at 3.875767 3.735606 1.249911 ESP Fit Center 1525 is at 3.559174 4.001259 1.249911 ESP Fit Center 1526 is at 3.170815 4.142610 1.249911 ESP Fit Center 1527 is at 2.757533 4.142610 1.249911 ESP Fit Center 1528 is at 2.369174 4.001259 1.249911 ESP Fit Center 1529 is at 2.052581 3.735606 1.249911 ESP Fit Center 1530 is at 1.845940 3.377693 1.249911 ESP Fit Center 1531 is at 1.774174 2.970689 1.249911 ESP Fit Center 1532 is at 3.875767 2.205772 1.249911 ESP Fit Center 1533 is at 4.082408 2.563685 1.249911 ESP Fit Center 1534 is at 4.494009 2.970689 1.011956 ESP Fit Center 1535 is at 4.437278 3.383433 1.011956 ESP Fit Center 1536 is at 4.271294 3.765566 1.011956 ESP Fit Center 1537 is at 4.008367 4.088747 1.011956 ESP Fit Center 1538 is at 3.667997 4.329006 1.011956 ESP Fit Center 1539 is at 3.275428 4.468526 1.011956 ESP Fit Center 1540 is at 2.859775 4.496957 1.011956 ESP Fit Center 1541 is at 2.451864 4.412192 1.011956 ESP Fit Center 1542 is at 2.081949 4.220518 1.011956 ESP Fit Center 1543 is at 1.777464 3.936149 1.011956 ESP Fit Center 1544 is at 1.560993 3.580177 1.011956 ESP Fit Center 1545 is at 4.271294 2.175812 1.011956 ESP Fit Center 1546 is at 4.437278 2.557945 1.011956 ESP Fit Center 1547 is at 4.787360 2.970689 0.718605 ESP Fit Center 1548 is at 4.738216 3.391145 0.718605 ESP Fit Center 1549 is at 4.593432 3.788933 0.718605 ESP Fit Center 1550 is at 4.360815 4.142610 0.718605 ESP Fit Center 1551 is at 4.052905 4.433109 0.718605 ESP Fit Center 1552 is at 3.686301 4.644768 0.718605 ESP Fit Center 1553 is at 3.280767 4.766176 0.718605 ESP Fit Center 1554 is at 2.858165 4.790790 0.718605 ESP Fit Center 1555 is at 2.441279 4.717282 0.718605 ESP Fit Center 1556 is at 2.052581 4.549614 0.718605 ESP Fit Center 1557 is at 1.713028 4.296826 0.718605 ESP Fit Center 1558 is at 1.440925 3.972546 0.718605 ESP Fit Center 1559 is at 4.593432 2.152445 0.718605 ESP Fit Center 1560 is at 4.738216 2.550233 0.718605 ESP Fit Center 1561 is at 5.025315 2.970689 0.378770 ESP Fit Center 1562 is at 4.983123 3.385594 0.378770 ESP Fit Center 1563 is at 4.858275 3.783512 0.378770 ESP Fit Center 1564 is at 4.655883 4.148153 0.378770 ESP Fit Center 1565 is at 4.384232 4.464589 0.378770 ESP Fit Center 1566 is at 4.054443 4.719864 0.378770 ESP Fit Center 1567 is at 3.680019 4.903528 0.378770 ESP Fit Center 1568 is at 3.276288 5.008061 0.378770 ESP Fit Center 1569 is at 2.859779 5.029184 0.378770 ESP Fit Center 1570 is at 2.447544 4.966032 0.378770 ESP Fit Center 1571 is at 2.056460 4.821190 0.378770 ESP Fit Center 1572 is at 1.702538 4.600589 0.378770 ESP Fit Center 1573 is at 1.400267 4.313259 0.378770 ESP Fit Center 1574 is at 1.162023 3.970965 0.378770 ESP Fit Center 1575 is at 4.858275 2.157866 0.378770 ESP Fit Center 1576 is at 4.983123 2.555784 0.378770 ESP Fit Center 1577 is at 5.200643 2.970689 0.002778 ESP Fit Center 1578 is at 5.160227 3.393943 0.002778 ESP Fit Center 1579 is at 5.040440 3.801900 0.002778 ESP Fit Center 1580 is at 4.845611 4.179815 0.002778 ESP Fit Center 1581 is at 4.582782 4.514029 0.002778 ESP Fit Center 1582 is at 4.261453 4.792462 0.002778 ESP Fit Center 1583 is at 3.893237 5.005052 0.002778 ESP Fit Center 1584 is at 3.491442 5.144115 0.002778 ESP Fit Center 1585 is at 3.070590 5.204624 0.002778 ESP Fit Center 1586 is at 2.645891 5.184393 0.002778 ESP Fit Center 1587 is at 2.232697 5.084154 0.002778 ESP Fit Center 1588 is at 1.845940 4.907527 0.002778 ESP Fit Center 1589 is at 1.499599 4.660899 0.002778 ESP Fit Center 1590 is at 1.206191 4.353182 0.002778 ESP Fit Center 1591 is at 0.976322 3.995498 0.002778 ESP Fit Center 1592 is at 5.040440 2.139478 0.002778 ESP Fit Center 1593 is at 5.160227 2.547435 0.002778 ESP Fit Center 1594 is at 5.308017 2.970689 -0.397947 ESP Fit Center 1595 is at 5.270350 3.389198 -0.397947 ESP Fit Center 1596 is at 5.158561 3.794256 -0.397947 ESP Fit Center 1597 is at 4.976243 4.172844 -0.397947 ESP Fit Center 1598 is at 4.729255 4.512794 -0.397947 ESP Fit Center 1599 is at 4.425536 4.803179 -0.397947 ESP Fit Center 1600 is at 4.074848 5.034666 -0.397947 ESP Fit Center 1601 is at 3.688461 5.199816 -0.397947 ESP Fit Center 1602 is at 3.278796 5.293319 -0.397947 ESP Fit Center 1603 is at 2.859018 5.312171 -0.397947 ESP Fit Center 1604 is at 2.442620 5.255766 -0.397947 ESP Fit Center 1605 is at 2.042985 5.125917 -0.397947 ESP Fit Center 1606 is at 1.672958 4.926797 -0.397947 ESP Fit Center 1607 is at 1.344432 4.664806 -0.397947 ESP Fit Center 1608 is at 1.067966 4.348365 -0.397947 ESP Fit Center 1609 is at 5.158561 2.147122 -0.397947 ESP Fit Center 1610 is at 5.270350 2.552180 -0.397947 ESP Fit Center 1611 is at 5.344174 2.970689 -0.811230 ESP Fit Center 1612 is at 5.308017 3.383972 -0.811230 ESP Fit Center 1613 is at 5.200643 3.784697 -0.811230 ESP Fit Center 1614 is at 5.025315 4.160689 -0.811230 ESP Fit Center 1615 is at 4.787360 4.500524 -0.811230 ESP Fit Center 1616 is at 4.494009 4.793875 -0.811230 ESP Fit Center 1617 is at 4.154174 5.031829 -0.811230 ESP Fit Center 1618 is at 3.778182 5.207157 -0.811230 ESP Fit Center 1619 is at 3.377457 5.314531 -0.811230 ESP Fit Center 1620 is at 2.964174 5.350689 -0.811230 ESP Fit Center 1621 is at 2.550891 5.314531 -0.811230 ESP Fit Center 1622 is at 2.150166 5.207157 -0.811230 ESP Fit Center 1623 is at 1.774174 5.031829 -0.811230 ESP Fit Center 1624 is at 1.434340 4.793875 -0.811230 ESP Fit Center 1625 is at 1.140988 4.500524 -0.811230 ESP Fit Center 1626 is at 5.025315 1.780689 -0.811230 ESP Fit Center 1627 is at 5.200643 2.156681 -0.811230 ESP Fit Center 1628 is at 5.308017 2.557406 -0.811230 ESP Fit Center 1629 is at 5.308017 2.970689 -1.224513 ESP Fit Center 1630 is at 5.270350 3.389198 -1.224513 ESP Fit Center 1631 is at 5.158561 3.794256 -1.224513 ESP Fit Center 1632 is at 4.976243 4.172844 -1.224513 ESP Fit Center 1633 is at 4.729255 4.512794 -1.224513 ESP Fit Center 1634 is at 4.425536 4.803179 -1.224513 ESP Fit Center 1635 is at 4.074848 5.034666 -1.224513 ESP Fit Center 1636 is at 3.688461 5.199816 -1.224513 ESP Fit Center 1637 is at 3.278796 5.293319 -1.224513 ESP Fit Center 1638 is at 2.859018 5.312171 -1.224513 ESP Fit Center 1639 is at 2.442620 5.255766 -1.224513 ESP Fit Center 1640 is at 2.042985 5.125917 -1.224513 ESP Fit Center 1641 is at 1.672958 4.926797 -1.224513 ESP Fit Center 1642 is at 1.344432 4.664806 -1.224513 ESP Fit Center 1643 is at 4.976243 1.768534 -1.224513 ESP Fit Center 1644 is at 5.158561 2.147122 -1.224513 ESP Fit Center 1645 is at 5.270350 2.552180 -1.224513 ESP Fit Center 1646 is at 5.200643 2.970689 -1.625238 ESP Fit Center 1647 is at 5.160227 3.393943 -1.625238 ESP Fit Center 1648 is at 5.040440 3.801900 -1.625238 ESP Fit Center 1649 is at 4.845611 4.179815 -1.625238 ESP Fit Center 1650 is at 4.582782 4.514029 -1.625238 ESP Fit Center 1651 is at 4.261453 4.792462 -1.625238 ESP Fit Center 1652 is at 3.893237 5.005052 -1.625238 ESP Fit Center 1653 is at 3.491442 5.144115 -1.625238 ESP Fit Center 1654 is at 3.070590 5.204624 -1.625238 ESP Fit Center 1655 is at 2.645891 5.184393 -1.625238 ESP Fit Center 1656 is at 2.232697 5.084154 -1.625238 ESP Fit Center 1657 is at 1.845940 4.907527 -1.625238 ESP Fit Center 1658 is at 4.845611 1.761563 -1.625238 ESP Fit Center 1659 is at 5.040440 2.139478 -1.625238 ESP Fit Center 1660 is at 5.160227 2.547435 -1.625238 ESP Fit Center 1661 is at 5.025315 2.970689 -2.001230 ESP Fit Center 1662 is at 4.983123 3.385594 -2.001230 ESP Fit Center 1663 is at 4.858275 3.783512 -2.001230 ESP Fit Center 1664 is at 4.655883 4.148153 -2.001230 ESP Fit Center 1665 is at 4.384232 4.464589 -2.001230 ESP Fit Center 1666 is at 4.054443 4.719864 -2.001230 ESP Fit Center 1667 is at 3.680019 4.903528 -2.001230 ESP Fit Center 1668 is at 3.276288 5.008061 -2.001230 ESP Fit Center 1669 is at 2.859779 5.029184 -2.001230 ESP Fit Center 1670 is at 2.447544 4.966032 -2.001230 ESP Fit Center 1671 is at 2.056460 4.821190 -2.001230 ESP Fit Center 1672 is at 1.702538 4.600589 -2.001230 ESP Fit Center 1673 is at 2.859779 0.912194 -2.001230 ESP Fit Center 1674 is at 3.276288 0.933317 -2.001230 ESP Fit Center 1675 is at 4.054443 1.221514 -2.001230 ESP Fit Center 1676 is at 4.384232 1.476789 -2.001230 ESP Fit Center 1677 is at 4.655883 1.793225 -2.001230 ESP Fit Center 1678 is at 4.858275 2.157866 -2.001230 ESP Fit Center 1679 is at 4.983123 2.555784 -2.001230 ESP Fit Center 1680 is at 4.787360 2.970689 -2.341064 ESP Fit Center 1681 is at 4.738216 3.391145 -2.341064 ESP Fit Center 1682 is at 4.593432 3.788933 -2.341064 ESP Fit Center 1683 is at 4.360815 4.142610 -2.341064 ESP Fit Center 1684 is at 4.052905 4.433109 -2.341064 ESP Fit Center 1685 is at 3.686301 4.644768 -2.341064 ESP Fit Center 1686 is at 3.280767 4.766176 -2.341064 ESP Fit Center 1687 is at 2.858165 4.790790 -2.341064 ESP Fit Center 1688 is at 2.441279 4.717282 -2.341064 ESP Fit Center 1689 is at 2.052581 4.549614 -2.341064 ESP Fit Center 1690 is at 2.441279 1.224096 -2.341064 ESP Fit Center 1691 is at 2.858165 1.150588 -2.341064 ESP Fit Center 1692 is at 3.280767 1.175202 -2.341064 ESP Fit Center 1693 is at 3.686301 1.296610 -2.341064 ESP Fit Center 1694 is at 4.052905 1.508269 -2.341064 ESP Fit Center 1695 is at 4.360815 1.798768 -2.341064 ESP Fit Center 1696 is at 4.593432 2.152445 -2.341064 ESP Fit Center 1697 is at 4.738216 2.550233 -2.341064 ESP Fit Center 1698 is at 4.494009 2.970689 -2.634416 ESP Fit Center 1699 is at 4.437278 3.383433 -2.634416 ESP Fit Center 1700 is at 4.271294 3.765566 -2.634416 ESP Fit Center 1701 is at 4.008367 4.088747 -2.634416 ESP Fit Center 1702 is at 3.667997 4.329006 -2.634416 ESP Fit Center 1703 is at 3.275428 4.468526 -2.634416 ESP Fit Center 1704 is at 2.859775 4.496957 -2.634416 ESP Fit Center 1705 is at 2.451864 4.412192 -2.634416 ESP Fit Center 1706 is at 2.081949 4.220518 -2.634416 ESP Fit Center 1707 is at 2.451864 1.529186 -2.634416 ESP Fit Center 1708 is at 2.859775 1.444421 -2.634416 ESP Fit Center 1709 is at 3.275428 1.472852 -2.634416 ESP Fit Center 1710 is at 3.667997 1.612372 -2.634416 ESP Fit Center 1711 is at 4.008367 1.852631 -2.634416 ESP Fit Center 1712 is at 4.271294 2.175812 -2.634416 ESP Fit Center 1713 is at 4.437278 2.557945 -2.634416 ESP Fit Center 1714 is at 4.154174 2.970689 -2.872370 ESP Fit Center 1715 is at 4.082408 3.377693 -2.872370 ESP Fit Center 1716 is at 3.875767 3.735606 -2.872370 ESP Fit Center 1717 is at 3.559174 4.001259 -2.872370 ESP Fit Center 1718 is at 3.170815 4.142610 -2.872370 ESP Fit Center 1719 is at 2.757533 4.142610 -2.872370 ESP Fit Center 1720 is at 2.369174 4.001259 -2.872370 ESP Fit Center 1721 is at 2.052581 3.735606 -2.872370 ESP Fit Center 1722 is at 2.052581 2.205772 -2.872370 ESP Fit Center 1723 is at 2.369174 1.940119 -2.872370 ESP Fit Center 1724 is at 2.757533 1.798768 -2.872370 ESP Fit Center 1725 is at 3.170815 1.798768 -2.872370 ESP Fit Center 1726 is at 3.559174 1.940119 -2.872370 ESP Fit Center 1727 is at 3.875767 2.205772 -2.872370 ESP Fit Center 1728 is at 4.082408 2.563685 -2.872370 ESP Fit Center 1729 is at 3.778182 2.970689 -3.047698 ESP Fit Center 1730 is at 3.669126 3.377693 -3.047698 ESP Fit Center 1731 is at 3.371178 3.675641 -3.047698 ESP Fit Center 1732 is at 2.964174 3.784697 -3.047698 ESP Fit Center 1733 is at 2.557170 3.675641 -3.047698 ESP Fit Center 1734 is at 2.259223 3.377693 -3.047698 ESP Fit Center 1735 is at 2.150166 2.970689 -3.047698 ESP Fit Center 1736 is at 2.259223 2.563685 -3.047698 ESP Fit Center 1737 is at 2.557170 2.265737 -3.047698 ESP Fit Center 1738 is at 2.964174 2.156681 -3.047698 ESP Fit Center 1739 is at 3.371178 2.265737 -3.047698 ESP Fit Center 1740 is at 3.669126 2.563685 -3.047698 ESP Fit Center 1741 is at 3.377457 2.970689 -3.155072 ESP Fit Center 1742 is at 3.170815 3.328602 -3.155072 ESP Fit Center 1743 is at 2.757533 3.328602 -3.155072 ESP Fit Center 1744 is at 2.550891 2.970689 -3.155072 ESP Fit Center 1745 is at 2.757533 2.612776 -3.155072 ESP Fit Center 1746 is at 3.170815 2.612776 -3.155072 ESP Fit Center 1747 is at 2.964174 2.970689 -3.191230 ESP Fit Center 1748 is at 0.596503 4.576793 -0.843309 ESP Fit Center 1749 is at 1.018436 4.748270 -1.191249 ESP Fit Center 1750 is at 0.595620 4.844775 -1.191249 ESP Fit Center 1751 is at 0.163143 4.812366 -1.191249 ESP Fit Center 1752 is at -0.240568 4.653921 -1.191249 ESP Fit Center 1753 is at -0.579640 4.383520 -1.191249 ESP Fit Center 1754 is at 1.298271 4.799268 -1.596433 ESP Fit Center 1755 is at 0.906894 4.961382 -1.596433 ESP Fit Center 1756 is at 0.486894 5.016676 -1.596433 ESP Fit Center 1757 is at 0.066894 4.961382 -1.596433 ESP Fit Center 1758 is at -0.324484 4.799268 -1.596433 ESP Fit Center 1759 is at -0.660568 4.541382 -1.596433 ESP Fit Center 1760 is at -0.918454 4.205299 -1.596433 ESP Fit Center 1761 is at 1.387083 4.812392 -2.031249 ESP Fit Center 1762 is at 1.006042 4.991696 -2.031249 ESP Fit Center 1763 is at 0.592382 5.070606 -2.031249 ESP Fit Center 1764 is at 0.172093 5.044164 -2.031249 ESP Fit Center 1765 is at -0.228416 4.914030 -2.031249 ESP Fit Center 1766 is at -0.583979 4.688383 -2.031249 ESP Fit Center 1767 is at -0.872255 4.381400 -2.031249 ESP Fit Center 1768 is at 1.634355 4.541382 -2.466065 ESP Fit Center 1769 is at 1.298271 4.799268 -2.466065 ESP Fit Center 1770 is at 0.906894 4.961382 -2.466065 ESP Fit Center 1771 is at 0.486894 5.016676 -2.466065 ESP Fit Center 1772 is at 0.066894 4.961382 -2.466065 ESP Fit Center 1773 is at -0.324484 4.799268 -2.466065 ESP Fit Center 1774 is at -0.660568 4.541382 -2.466065 ESP Fit Center 1775 is at -0.918454 4.205299 -2.466065 ESP Fit Center 1776 is at 1.877178 3.822767 -2.871249 ESP Fit Center 1777 is at 1.689007 4.213508 -2.871249 ESP Fit Center 1778 is at 1.394023 4.531425 -2.871249 ESP Fit Center 1779 is at 1.018436 4.748270 -2.871249 ESP Fit Center 1780 is at 0.595620 4.844775 -2.871249 ESP Fit Center 1781 is at 0.163143 4.812366 -2.871249 ESP Fit Center 1782 is at -0.240568 4.653921 -2.871249 ESP Fit Center 1783 is at -0.579640 4.383520 -2.871249 ESP Fit Center 1784 is at -0.823947 4.025188 -2.871249 ESP Fit Center 1785 is at 1.674833 3.393921 -3.219188 ESP Fit Center 1786 is at 1.594614 3.823054 -3.219188 ESP Fit Center 1787 is at 1.364791 4.194231 -3.219188 ESP Fit Center 1788 is at 1.016404 4.457321 -3.219188 ESP Fit Center 1789 is at 0.596503 4.576793 -3.219188 ESP Fit Center 1790 is at 0.161798 4.536512 -3.219188 ESP Fit Center 1791 is at -0.229000 4.341917 -3.219188 ESP Fit Center 1792 is at -0.523113 4.019290 -3.219188 ESP Fit Center 1793 is at -0.680819 3.612204 -3.219188 ESP Fit Center 1794 is at 1.594614 2.964788 -3.219188 ESP Fit Center 1795 is at 1.326894 3.393921 -3.486171 ESP Fit Center 1796 is at 1.214355 3.813921 -3.486171 ESP Fit Center 1797 is at 0.906894 4.121382 -3.486171 ESP Fit Center 1798 is at 0.486894 4.233921 -3.486171 ESP Fit Center 1799 is at 0.066894 4.121382 -3.486171 ESP Fit Center 1800 is at -0.240568 3.813921 -3.486171 ESP Fit Center 1801 is at -0.353106 3.393921 -3.486171 ESP Fit Center 1802 is at -0.240568 2.973921 -3.486171 ESP Fit Center 1803 is at 0.066894 2.666460 -3.486171 ESP Fit Center 1804 is at 0.906894 2.666460 -3.486171 ESP Fit Center 1805 is at 1.214355 2.973921 -3.486171 ESP Fit Center 1806 is at 0.921710 3.393921 -3.654004 ESP Fit Center 1807 is at 0.704302 3.770483 -3.654004 ESP Fit Center 1808 is at 0.269486 3.770483 -3.654004 ESP Fit Center 1809 is at 0.052078 3.393921 -3.654004 ESP Fit Center 1810 is at 0.269486 3.017359 -3.654004 ESP Fit Center 1811 is at 0.704302 3.017359 -3.654004 ESP Fit Center 1812 is at 0.486894 3.393921 -3.711249 ESP Fit Center 1813 is at -2.034232 3.467845 -0.519398 ESP Fit Center 1814 is at -2.418803 3.327872 -0.519398 ESP Fit Center 1815 is at -2.732309 3.064810 -0.519398 ESP Fit Center 1816 is at -1.619312 3.769972 -0.818663 ESP Fit Center 1817 is at -2.039898 3.769972 -0.818663 ESP Fit Center 1818 is at -2.443448 3.651480 -0.818663 ESP Fit Center 1819 is at -2.797268 3.424093 -0.818663 ESP Fit Center 1820 is at -3.072693 3.106236 -0.818663 ESP Fit Center 1821 is at -3.247411 2.723657 -0.818663 ESP Fit Center 1822 is at -1.624352 3.997767 -1.177019 ESP Fit Center 1823 is at -2.034859 3.997767 -1.177019 ESP Fit Center 1824 is at -2.433438 3.899526 -1.177019 ESP Fit Center 1825 is at -2.796924 3.708754 -1.177019 ESP Fit Center 1826 is at -3.104193 3.436537 -1.177019 ESP Fit Center 1827 is at -3.337387 3.098697 -1.177019 ESP Fit Center 1828 is at -3.482955 2.714866 -1.177019 ESP Fit Center 1829 is at -3.532436 2.307351 -1.177019 ESP Fit Center 1830 is at -1.419585 4.103767 -1.576494 ESP Fit Center 1831 is at -1.829605 4.149965 -1.576494 ESP Fit Center 1832 is at -2.239625 4.103767 -1.576494 ESP Fit Center 1833 is at -2.629085 3.967489 -1.576494 ESP Fit Center 1834 is at -2.978456 3.747965 -1.576494 ESP Fit Center 1835 is at -3.270219 3.456202 -1.576494 ESP Fit Center 1836 is at -3.489743 3.106832 -1.576494 ESP Fit Center 1837 is at -3.626021 2.717372 -1.576494 ESP Fit Center 1838 is at -3.672219 2.307351 -1.576494 ESP Fit Center 1839 is at -3.626021 1.897331 -1.576494 ESP Fit Center 1840 is at -3.489743 1.507871 -1.576494 ESP Fit Center 1841 is at -1.323977 4.128461 -1.997059 ESP Fit Center 1842 is at -1.727283 4.194580 -1.997059 ESP Fit Center 1843 is at -2.135373 4.172454 -1.997059 ESP Fit Center 1844 is at -2.529166 4.063117 -1.997059 ESP Fit Center 1845 is at -2.890249 3.871684 -1.997059 ESP Fit Center 1846 is at -3.201737 3.607103 -1.997059 ESP Fit Center 1847 is at -3.449065 3.281748 -1.997059 ESP Fit Center 1848 is at -3.620670 2.910831 -1.997059 ESP Fit Center 1849 is at -3.708526 2.511696 -1.997059 ESP Fit Center 1850 is at -3.708526 2.103006 -1.997059 ESP Fit Center 1851 is at -3.620670 1.703872 -1.997059 ESP Fit Center 1852 is at -3.449065 1.332955 -1.997059 ESP Fit Center 1853 is at -1.419585 4.103767 -2.417624 ESP Fit Center 1854 is at -1.829605 4.149965 -2.417624 ESP Fit Center 1855 is at -2.239625 4.103767 -2.417624 ESP Fit Center 1856 is at -2.629085 3.967489 -2.417624 ESP Fit Center 1857 is at -2.978456 3.747965 -2.417624 ESP Fit Center 1858 is at -3.270219 3.456202 -2.417624 ESP Fit Center 1859 is at -3.489743 3.106832 -2.417624 ESP Fit Center 1860 is at -3.626021 2.717372 -2.417624 ESP Fit Center 1861 is at -3.672219 2.307351 -2.417624 ESP Fit Center 1862 is at -3.626021 1.897331 -2.417624 ESP Fit Center 1863 is at -3.489743 1.507871 -2.417624 ESP Fit Center 1864 is at -3.270219 1.158501 -2.417624 ESP Fit Center 1865 is at -2.978456 0.866738 -2.417624 ESP Fit Center 1866 is at -1.225773 3.899526 -2.817099 ESP Fit Center 1867 is at -1.624352 3.997767 -2.817099 ESP Fit Center 1868 is at -2.034859 3.997767 -2.817099 ESP Fit Center 1869 is at -2.433438 3.899526 -2.817099 ESP Fit Center 1870 is at -2.796924 3.708754 -2.817099 ESP Fit Center 1871 is at -3.104193 3.436537 -2.817099 ESP Fit Center 1872 is at -3.337387 3.098697 -2.817099 ESP Fit Center 1873 is at -3.482955 2.714866 -2.817099 ESP Fit Center 1874 is at -3.532436 2.307351 -2.817099 ESP Fit Center 1875 is at -3.482955 1.899837 -2.817099 ESP Fit Center 1876 is at -3.337387 1.516006 -2.817099 ESP Fit Center 1877 is at -3.104193 1.178165 -2.817099 ESP Fit Center 1878 is at -2.796924 0.905949 -2.817099 ESP Fit Center 1879 is at -2.433438 0.715177 -2.817099 ESP Fit Center 1880 is at -2.034859 0.616936 -2.817099 ESP Fit Center 1881 is at -1.624352 0.616936 -2.817099 ESP Fit Center 1882 is at -0.861943 3.424093 -3.175455 ESP Fit Center 1883 is at -1.215763 3.651480 -3.175455 ESP Fit Center 1884 is at -1.619312 3.769972 -3.175455 ESP Fit Center 1885 is at -2.039898 3.769972 -3.175455 ESP Fit Center 1886 is at -2.443448 3.651480 -3.175455 ESP Fit Center 1887 is at -2.797268 3.424093 -3.175455 ESP Fit Center 1888 is at -3.072693 3.106236 -3.175455 ESP Fit Center 1889 is at -3.247411 2.723657 -3.175455 ESP Fit Center 1890 is at -3.307267 2.307351 -3.175455 ESP Fit Center 1891 is at -3.247411 1.891046 -3.175455 ESP Fit Center 1892 is at -3.072693 1.508467 -3.175455 ESP Fit Center 1893 is at -2.797268 1.190609 -3.175455 ESP Fit Center 1894 is at -2.443448 0.963223 -3.175455 ESP Fit Center 1895 is at -2.039898 0.844730 -3.175455 ESP Fit Center 1896 is at -1.619312 0.844730 -3.175455 ESP Fit Center 1897 is at -1.215763 0.963223 -3.175455 ESP Fit Center 1898 is at -0.651210 2.307351 -3.474721 ESP Fit Center 1899 is at -0.722276 2.710386 -3.474721 ESP Fit Center 1900 is at -0.926902 3.064810 -3.474721 ESP Fit Center 1901 is at -1.240407 3.327872 -3.474721 ESP Fit Center 1902 is at -1.624979 3.467845 -3.474721 ESP Fit Center 1903 is at -2.034232 3.467845 -3.474721 ESP Fit Center 1904 is at -2.418803 3.327872 -3.474721 ESP Fit Center 1905 is at -2.732309 3.064810 -3.474721 ESP Fit Center 1906 is at -2.936935 2.710386 -3.474721 ESP Fit Center 1907 is at -3.008001 2.307351 -3.474721 ESP Fit Center 1908 is at -2.936935 1.904316 -3.474721 ESP Fit Center 1909 is at -2.732309 1.549893 -3.474721 ESP Fit Center 1910 is at -2.418803 1.286831 -3.474721 ESP Fit Center 1911 is at -2.034232 1.146858 -3.474721 ESP Fit Center 1912 is at -1.624979 1.146858 -3.474721 ESP Fit Center 1913 is at -1.240407 1.286831 -3.474721 ESP Fit Center 1914 is at -0.926902 1.549893 -3.474721 ESP Fit Center 1915 is at -0.722276 1.904316 -3.474721 ESP Fit Center 1916 is at -1.009565 2.307351 -3.699890 ESP Fit Center 1917 is at -1.119430 2.717372 -3.699890 ESP Fit Center 1918 is at -1.419585 3.017527 -3.699890 ESP Fit Center 1919 is at -1.829605 3.127392 -3.699890 ESP Fit Center 1920 is at -2.239625 3.017527 -3.699890 ESP Fit Center 1921 is at -2.539781 2.717372 -3.699890 ESP Fit Center 1922 is at -2.649646 2.307351 -3.699890 ESP Fit Center 1923 is at -2.539781 1.897331 -3.699890 ESP Fit Center 1924 is at -2.239625 1.597176 -3.699890 ESP Fit Center 1925 is at -1.829605 1.487311 -3.699890 ESP Fit Center 1926 is at -1.419585 1.597176 -3.699890 ESP Fit Center 1927 is at -1.119430 1.897331 -3.699890 ESP Fit Center 1928 is at -1.409041 2.307351 -3.839673 ESP Fit Center 1929 is at -1.619323 2.671571 -3.839673 ESP Fit Center 1930 is at -2.039888 2.671571 -3.839673 ESP Fit Center 1931 is at -2.250170 2.307351 -3.839673 ESP Fit Center 1932 is at -2.039888 1.943132 -3.839673 ESP Fit Center 1933 is at -1.619323 1.943132 -3.839673 ESP Fit Center 1934 is at -1.829605 2.307351 -3.887059 ESP Fit Center 1935 is at 3.864776 1.848079 1.579643 ESP Fit Center 1936 is at 4.173353 1.984153 1.216581 ESP Fit Center 1937 is at 2.747251 -1.734438 0.822636 ESP Fit Center 1938 is at 4.821006 1.860810 0.412946 ESP Fit Center 1939 is at 2.850673 -1.825423 0.412946 ESP Fit Center 1940 is at 3.244619 -1.944925 0.412946 ESP Fit Center 1941 is at 2.393585 -1.513997 0.003256 ESP Fit Center 1942 is at 2.747251 -1.734438 0.003256 ESP Fit Center 1943 is at 3.138052 -1.879175 0.003256 ESP Fit Center 1944 is at 2.245771 -1.219514 -0.390689 ESP Fit Center 1945 is at 2.565523 -1.491114 -0.390689 ESP Fit Center 1946 is at 2.936186 -1.687628 -0.390689 ESP Fit Center 1947 is at 2.347344 -1.043145 -0.753751 ESP Fit Center 1948 is at 2.662418 -1.322277 -0.753751 ESP Fit Center 1949 is at 3.035138 -1.517895 -0.753751 ESP Fit Center 1950 is at 2.405111 -0.688087 -1.071978 ESP Fit Center 1951 is at 2.681890 -1.007507 -1.071978 ESP Fit Center 1952 is at 3.037449 -1.236011 -1.071978 ESP Fit Center 1953 is at 2.507476 -0.099656 -1.333140 ESP Fit Center 1954 is at 2.662362 -0.499463 -1.333140 ESP Fit Center 1955 is at 2.951216 -0.816321 -1.333140 ESP Fit Center 1956 is at 3.335027 -1.007436 -1.333140 ESP Fit Center 1957 is at 3.761958 -1.046997 -1.333140 ESP Fit Center 1958 is at 2.958340 -0.287094 -1.527201 ESP Fit Center 1959 is at 3.252491 -0.581245 -1.527201 ESP Fit Center 1960 is at 3.654308 -0.688911 -1.527201 ESP Fit Center 1961 is at 2.200478 -0.007275 4.095448 ESP Fit Center 1962 is at 2.607985 -0.007275 4.052617 ESP Fit Center 1963 is at 2.404231 0.345636 4.052617 ESP Fit Center 1964 is at 1.996725 0.345636 4.052617 ESP Fit Center 1965 is at 1.792971 -0.007275 4.052617 ESP Fit Center 1966 is at 1.996725 -0.360186 4.052617 ESP Fit Center 1967 is at 2.404231 -0.360186 4.052617 ESP Fit Center 1968 is at 2.997682 -0.007275 3.925997 ESP Fit Center 1969 is at 2.890877 0.391327 3.925997 ESP Fit Center 1970 is at 2.599080 0.683124 3.925997 ESP Fit Center 1971 is at 2.200478 0.789929 3.925997 ESP Fit Center 1972 is at 1.801876 0.683124 3.925997 ESP Fit Center 1973 is at 1.510079 0.391327 3.925997 ESP Fit Center 1974 is at 1.403274 -0.007275 3.925997 ESP Fit Center 1975 is at 1.510079 -0.405877 3.925997 ESP Fit Center 1976 is at 1.801876 -0.697674 3.925997 ESP Fit Center 1977 is at 2.200478 -0.804479 3.925997 ESP Fit Center 1978 is at 2.599080 -0.697674 3.925997 ESP Fit Center 1979 is at 2.890877 -0.405877 3.925997 ESP Fit Center 1980 is at 3.352537 -0.007275 3.721121 ESP Fit Center 1981 is at 3.274741 0.408897 3.721121 ESP Fit Center 1982 is at 3.051860 0.768862 3.721121 ESP Fit Center 1983 is at 2.713995 1.024006 3.721121 ESP Fit Center 1984 is at 2.306777 1.139870 3.721121 ESP Fit Center 1985 is at 1.885202 1.100805 3.721121 ESP Fit Center 1986 is at 1.506207 0.912088 3.721121 ESP Fit Center 1987 is at 1.220978 0.599206 3.721121 ESP Fit Center 1988 is at 1.068035 0.204415 3.721121 ESP Fit Center 1989 is at 1.068035 -0.218965 3.721121 ESP Fit Center 1990 is at 1.220978 -0.613756 3.721121 ESP Fit Center 1991 is at 1.506207 -0.926638 3.721121 ESP Fit Center 1992 is at 1.885202 -1.115355 3.721121 ESP Fit Center 1993 is at 2.306777 -1.154420 3.721121 ESP Fit Center 1994 is at 2.713995 -1.038556 3.721121 ESP Fit Center 1995 is at 3.051860 -0.783412 3.721121 ESP Fit Center 1996 is at 3.274741 -0.423447 3.721121 ESP Fit Center 1997 is at 3.657042 -0.007275 3.446944 ESP Fit Center 1998 is at 3.598041 0.403086 3.446944 ESP Fit Center 1999 is at 3.425817 0.780203 3.446944 ESP Fit Center 2000 is at 3.154324 1.093522 3.446944 ESP Fit Center 2001 is at 2.805556 1.317662 3.446944 ESP Fit Center 2002 is at 2.407769 1.434463 3.446944 ESP Fit Center 2003 is at 1.993187 1.434463 3.446944 ESP Fit Center 2004 is at 1.595399 1.317662 3.446944 ESP Fit Center 2005 is at 1.246631 1.093522 3.446944 ESP Fit Center 2006 is at 0.975138 0.780203 3.446944 ESP Fit Center 2007 is at 0.802915 0.403086 3.446944 ESP Fit Center 2008 is at 0.743914 -0.007275 3.446944 ESP Fit Center 2009 is at 0.802915 -0.417636 3.446944 ESP Fit Center 2010 is at 0.975138 -0.794753 3.446944 ESP Fit Center 2011 is at 1.246631 -1.108073 3.446944 ESP Fit Center 2012 is at 1.595399 -1.332212 3.446944 ESP Fit Center 2013 is at 1.993187 -1.449013 3.446944 ESP Fit Center 2014 is at 2.407769 -1.449013 3.446944 ESP Fit Center 2015 is at 2.805556 -1.332212 3.446944 ESP Fit Center 2016 is at 3.154324 -1.108073 3.446944 ESP Fit Center 2017 is at 3.425817 -0.794753 3.446944 ESP Fit Center 2018 is at 3.598041 -0.417636 3.446944 ESP Fit Center 2019 is at 3.687930 0.810458 3.115448 ESP Fit Center 2020 is at 3.437836 1.154682 3.115448 ESP Fit Center 2021 is at 3.109996 1.425895 3.115448 ESP Fit Center 2022 is at 2.725006 1.607058 3.115448 ESP Fit Center 2023 is at 2.307059 1.686785 3.115448 ESP Fit Center 2024 is at 1.882415 1.660069 3.115448 ESP Fit Center 2025 is at 1.477756 1.528587 3.115448 ESP Fit Center 2026 is at 1.118508 1.300602 3.115448 ESP Fit Center 2027 is at 0.827245 0.990437 3.115448 ESP Fit Center 2028 is at 0.622266 0.617583 3.115448 ESP Fit Center 2029 is at 0.516453 0.205467 3.115448 ESP Fit Center 2030 is at 0.516453 -0.220017 3.115448 ESP Fit Center 2031 is at 0.622266 -0.632133 3.115448 ESP Fit Center 2032 is at 0.827245 -1.004987 3.115448 ESP Fit Center 2033 is at 1.118508 -1.315152 3.115448 ESP Fit Center 2034 is at 1.477756 -1.543137 3.115448 ESP Fit Center 2035 is at 1.882415 -1.674619 3.115448 ESP Fit Center 2036 is at 2.307059 -1.701335 3.115448 ESP Fit Center 2037 is at 2.725006 -1.621608 3.115448 ESP Fit Center 2038 is at 3.109996 -1.440446 3.115448 ESP Fit Center 2039 is at 3.657867 1.154954 2.741121 ESP Fit Center 2040 is at 3.362707 1.450114 2.741121 ESP Fit Center 2041 is at 3.009268 1.672195 2.741121 ESP Fit Center 2042 is at 2.615273 1.810060 2.741121 ESP Fit Center 2043 is at 2.200478 1.856796 2.741121 ESP Fit Center 2044 is at 1.785683 1.810060 2.741121 ESP Fit Center 2045 is at 1.391688 1.672195 2.741121 ESP Fit Center 2046 is at 1.038249 1.450114 2.741121 ESP Fit Center 2047 is at 0.743089 1.154954 2.741121 ESP Fit Center 2048 is at 0.521008 0.801515 2.741121 ESP Fit Center 2049 is at 0.383143 0.407520 2.741121 ESP Fit Center 2050 is at 0.336407 -0.007275 2.741121 ESP Fit Center 2051 is at 0.383143 -0.422070 2.741121 ESP Fit Center 2052 is at 0.521008 -0.816065 2.741121 ESP Fit Center 2053 is at 0.743089 -1.169504 2.741121 ESP Fit Center 2054 is at 1.038249 -1.464664 2.741121 ESP Fit Center 2055 is at 1.391688 -1.686745 2.741121 ESP Fit Center 2056 is at 1.785683 -1.824610 2.741121 ESP Fit Center 2057 is at 2.200478 -1.871346 2.741121 ESP Fit Center 2058 is at 2.615273 -1.824610 2.741121 ESP Fit Center 2059 is at 1.885122 1.916309 2.340324 ESP Fit Center 2060 is at 1.478981 1.803545 2.340324 ESP Fit Center 2061 is at 1.106577 1.606108 2.340324 ESP Fit Center 2062 is at 0.785322 1.333232 2.340324 ESP Fit Center 2063 is at 0.530238 0.997675 2.340324 ESP Fit Center 2064 is at 0.353253 0.615128 2.340324 ESP Fit Center 2065 is at 0.785322 -1.347782 2.340324 ESP Fit Center 2066 is at 1.106577 -1.620659 2.340324 ESP Fit Center 2067 is at 1.478981 -1.818095 2.340324 ESP Fit Center 2068 is at 1.885122 -1.930859 2.340324 ESP Fit Center 2069 is at 2.306009 -1.953679 2.340324 ESP Fit Center 2070 is at 2.721961 -1.885487 2.340324 ESP Fit Center 2071 is at 1.106577 -1.620659 1.930572 ESP Fit Center 2072 is at 1.478981 -1.818095 1.930572 ESP Fit Center 2073 is at 1.885122 -1.930859 1.930572 ESP Fit Center 2074 is at 2.306009 -1.953679 1.930572 ESP Fit Center 2075 is at 1.391688 -1.686745 1.529775 ESP Fit Center 2076 is at 1.785683 -1.824610 1.529775 ESP Fit Center 2077 is at 2.200478 -1.871346 1.529775 ESP Fit Center 2078 is at 2.615273 -1.824610 1.529775 ESP Fit Center 2079 is at 1.477756 -1.543137 1.155448 ESP Fit Center 2080 is at 5.029281 1.760210 0.015593 ESP Fit Center 2081 is at 5.354015 1.422095 -0.419223 ESP Fit Center 2082 is at 5.106487 1.762788 -0.419223 ESP Fit Center 2083 is at 5.287167 1.424127 -0.854039 ESP Fit Center 2084 is at 5.029281 1.760210 -0.854039 ESP Fit Center 2085 is at 5.272105 1.041595 -1.259223 ESP Fit Center 2086 is at 5.083934 1.432336 -1.259223 ESP Fit Center 2087 is at 5.069759 0.612749 -1.607162 ESP Fit Center 2088 is at 4.989541 1.041882 -1.607162 ESP Fit Center 2089 is at 4.759718 1.413059 -1.607162 ESP Fit Center 2090 is at 2.714108 0.394466 -1.607162 ESP Fit Center 2091 is at 2.871814 -0.012620 -1.607162 ESP Fit Center 2092 is at 3.165927 -0.335247 -1.607162 ESP Fit Center 2093 is at 3.556725 -0.529842 -1.607162 ESP Fit Center 2094 is at 4.609281 1.032749 -1.874145 ESP Fit Center 2095 is at 3.041820 0.612749 -1.874145 ESP Fit Center 2096 is at 3.154359 0.192749 -1.874145 ESP Fit Center 2097 is at 3.461820 -0.114712 -1.874145 ESP Fit Center 2098 is at 4.316636 0.612749 -2.041978 ESP Fit Center 2099 is at 4.099228 0.989311 -2.041978 ESP Fit Center 2100 is at 3.664412 0.989311 -2.041978 ESP Fit Center 2101 is at 3.447004 0.612749 -2.041978 ESP Fit Center 2102 is at 3.664412 0.236187 -2.041978 ESP Fit Center 2103 is at 3.881820 0.612749 -2.099223 ESP Fit Center 2104 is at 5.001456 -0.448887 3.689846 ESP Fit Center 2105 is at 4.576018 -0.448887 3.652625 ESP Fit Center 2106 is at 4.788737 -0.817328 3.652625 ESP Fit Center 2107 is at 5.214175 -0.817328 3.652625 ESP Fit Center 2108 is at 4.275770 -0.029913 3.542093 ESP Fit Center 2109 is at 4.163506 -0.448887 3.542093 ESP Fit Center 2110 is at 4.275770 -0.867862 3.542093 ESP Fit Center 2111 is at 5.420430 -1.174573 3.542093 ESP Fit Center 2112 is at 5.727141 -0.867862 3.542093 ESP Fit Center 2113 is at 4.063051 0.338527 3.361608 ESP Fit Center 2114 is at 3.850332 -0.029913 3.361608 ESP Fit Center 2115 is at 3.776456 -0.448887 3.361608 ESP Fit Center 2116 is at 5.939860 -1.236302 3.361608 ESP Fit Center 2117 is at 6.152579 -0.867862 3.361608 ESP Fit Center 2118 is at 6.347021 -1.267144 3.116655 ESP Fit Center 2119 is at 6.517886 -0.873771 3.116655 ESP Fit Center 2120 is at 6.468804 -1.619059 2.814676 ESP Fit Center 2121 is at 6.692402 -1.263204 2.814676 ESP Fit Center 2122 is at 6.831209 -0.866517 2.814676 ESP Fit Center 2123 is at 6.501768 -1.949200 2.464846 ESP Fit Center 2124 is at 6.765636 -1.627675 2.464846 ESP Fit Center 2125 is at 6.961708 -1.260851 2.464846 ESP Fit Center 2126 is at 7.082449 -0.862823 2.464846 ESP Fit Center 2127 is at 6.702837 -1.999901 2.077795 ESP Fit Center 2128 is at 6.958865 -1.660864 2.077795 ESP Fit Center 2129 is at 7.148237 -1.280555 2.077795 ESP Fit Center 2130 is at 7.090984 -1.655277 1.665284 ESP Fit Center 2131 is at 5.631495 1.765473 0.401897 ESP Fit Center 2132 is at 5.213880 1.843539 0.401897 ESP Fit Center 2133 is at 3.300075 -1.999901 0.401897 ESP Fit Center 2134 is at 5.415391 1.632106 0.014846 ESP Fit Center 2135 is at 5.475428 1.376510 -0.458202 ESP Fit Center 2136 is at 5.677804 1.297200 -0.852147 ESP Fit Center 2137 is at 5.781217 1.115967 -1.215209 ESP Fit Center 2138 is at 5.372514 1.015230 -1.215209 ESP Fit Center 2139 is at 6.203011 0.852421 -1.533436 ESP Fit Center 2140 is at 5.780358 0.852421 -1.533436 ESP Fit Center 2141 is at 5.374825 0.733346 -1.533436 ESP Fit Center 2142 is at 6.099334 0.544332 -1.794598 ESP Fit Center 2143 is at 4.656180 -1.705742 3.764552 ESP Fit Center 2144 is at 5.063687 -1.705742 3.721722 ESP Fit Center 2145 is at 4.859934 -1.352831 3.721722 ESP Fit Center 2146 is at 4.452427 -1.352831 3.721722 ESP Fit Center 2147 is at 4.248673 -1.705742 3.721722 ESP Fit Center 2148 is at 4.452427 -2.058654 3.721722 ESP Fit Center 2149 is at 4.859934 -2.058654 3.721722 ESP Fit Center 2150 is at 5.453384 -1.705742 3.595101 ESP Fit Center 2151 is at 5.346579 -1.307140 3.595101 ESP Fit Center 2152 is at 4.257578 -1.015344 3.595101 ESP Fit Center 2153 is at 3.965782 -1.307140 3.595101 ESP Fit Center 2154 is at 3.858976 -1.705742 3.595101 ESP Fit Center 2155 is at 3.965782 -2.104344 3.595101 ESP Fit Center 2156 is at 4.257578 -2.396141 3.595101 ESP Fit Center 2157 is at 4.656180 -2.502946 3.595101 ESP Fit Center 2158 is at 5.054782 -2.396141 3.595101 ESP Fit Center 2159 is at 5.346579 -2.104344 3.595101 ESP Fit Center 2160 is at 5.808239 -1.705742 3.390226 ESP Fit Center 2161 is at 3.676680 -1.099261 3.390226 ESP Fit Center 2162 is at 3.523737 -1.494052 3.390226 ESP Fit Center 2163 is at 3.523737 -1.917433 3.390226 ESP Fit Center 2164 is at 3.676680 -2.312223 3.390226 ESP Fit Center 2165 is at 3.961910 -2.625105 3.390226 ESP Fit Center 2166 is at 4.340904 -2.813822 3.390226 ESP Fit Center 2167 is at 4.762479 -2.852887 3.390226 ESP Fit Center 2168 is at 5.169697 -2.737023 3.390226 ESP Fit Center 2169 is at 5.507562 -2.481880 3.390226 ESP Fit Center 2170 is at 5.730443 -2.121914 3.390226 ESP Fit Center 2171 is at 6.112744 -1.705742 3.116048 ESP Fit Center 2172 is at 3.199616 -1.705742 3.116048 ESP Fit Center 2173 is at 3.258618 -2.116104 3.116048 ESP Fit Center 2174 is at 3.430841 -2.493220 3.116048 ESP Fit Center 2175 is at 3.702334 -2.806540 3.116048 ESP Fit Center 2176 is at 4.051102 -3.030679 3.116048 ESP Fit Center 2177 is at 4.448890 -3.147480 3.116048 ESP Fit Center 2178 is at 4.863471 -3.147480 3.116048 ESP Fit Center 2179 is at 5.261259 -3.030679 3.116048 ESP Fit Center 2180 is at 5.610027 -2.806540 3.116048 ESP Fit Center 2181 is at 5.881520 -2.493220 3.116048 ESP Fit Center 2182 is at 6.053743 -2.116104 3.116048 ESP Fit Center 2183 is at 2.972155 -1.918484 2.784552 ESP Fit Center 2184 is at 3.077969 -2.330601 2.784552 ESP Fit Center 2185 is at 3.282947 -2.703455 2.784552 ESP Fit Center 2186 is at 3.574211 -3.013619 2.784552 ESP Fit Center 2187 is at 3.933458 -3.241605 2.784552 ESP Fit Center 2188 is at 4.338117 -3.373086 2.784552 ESP Fit Center 2189 is at 4.762762 -3.399803 2.784552 ESP Fit Center 2190 is at 5.180709 -3.320075 2.784552 ESP Fit Center 2191 is at 5.565698 -3.138913 2.784552 ESP Fit Center 2192 is at 5.893539 -2.867699 2.784552 ESP Fit Center 2193 is at 6.143632 -2.523476 2.784552 ESP Fit Center 2194 is at 6.300263 -2.127871 2.784552 ESP Fit Center 2195 is at 2.838846 -2.120537 2.410226 ESP Fit Center 2196 is at 2.976711 -2.514532 2.410226 ESP Fit Center 2197 is at 3.198791 -2.867971 2.410226 ESP Fit Center 2198 is at 3.493951 -3.163132 2.410226 ESP Fit Center 2199 is at 3.847390 -3.385212 2.410226 ESP Fit Center 2200 is at 4.241386 -3.523077 2.410226 ESP Fit Center 2201 is at 4.656180 -3.569813 2.410226 ESP Fit Center 2202 is at 5.070975 -3.523077 2.410226 ESP Fit Center 2203 is at 5.464970 -3.385212 2.410226 ESP Fit Center 2204 is at 5.818409 -3.163132 2.410226 ESP Fit Center 2205 is at 6.113570 -2.867971 2.410226 ESP Fit Center 2206 is at 6.335650 -2.514532 2.410226 ESP Fit Center 2207 is at 6.473515 -2.120537 2.410226 ESP Fit Center 2208 is at 2.718344 -1.916495 2.009428 ESP Fit Center 2209 is at 2.808955 -2.328145 2.009428 ESP Fit Center 2210 is at 2.985940 -2.710692 2.009428 ESP Fit Center 2211 is at 3.241024 -3.046249 2.009428 ESP Fit Center 2212 is at 3.562279 -3.319126 2.009428 ESP Fit Center 2213 is at 3.934684 -3.516562 2.009428 ESP Fit Center 2214 is at 4.340825 -3.629327 2.009428 ESP Fit Center 2215 is at 4.761711 -3.652146 2.009428 ESP Fit Center 2216 is at 5.177663 -3.583955 2.009428 ESP Fit Center 2217 is at 5.569232 -3.427940 2.009428 ESP Fit Center 2218 is at 2.718344 -1.916495 1.599677 ESP Fit Center 2219 is at 2.808955 -2.328145 1.599677 ESP Fit Center 2220 is at 2.985940 -2.710692 1.599677 ESP Fit Center 2221 is at 3.241024 -3.046249 1.599677 ESP Fit Center 2222 is at 3.562279 -3.319126 1.599677 ESP Fit Center 2223 is at 3.934684 -3.516562 1.599677 ESP Fit Center 2224 is at 4.340825 -3.629327 1.599677 ESP Fit Center 2225 is at 4.761711 -3.652146 1.599677 ESP Fit Center 2226 is at 5.177663 -3.583955 1.599677 ESP Fit Center 2227 is at 2.838846 -2.120537 1.198879 ESP Fit Center 2228 is at 2.976711 -2.514532 1.198879 ESP Fit Center 2229 is at 3.198791 -2.867971 1.198879 ESP Fit Center 2230 is at 3.493951 -3.163132 1.198879 ESP Fit Center 2231 is at 3.847390 -3.385212 1.198879 ESP Fit Center 2232 is at 4.241386 -3.523077 1.198879 ESP Fit Center 2233 is at 4.656180 -3.569813 1.198879 ESP Fit Center 2234 is at 5.070975 -3.523077 1.198879 ESP Fit Center 2235 is at 2.972155 -1.918484 0.824552 ESP Fit Center 2236 is at 3.077969 -2.330601 0.824552 ESP Fit Center 2237 is at 3.282947 -2.703455 0.824552 ESP Fit Center 2238 is at 3.574211 -3.013619 0.824552 ESP Fit Center 2239 is at 3.933458 -3.241605 0.824552 ESP Fit Center 2240 is at 4.338117 -3.373086 0.824552 ESP Fit Center 2241 is at 4.762762 -3.399803 0.824552 ESP Fit Center 2242 is at 3.258618 -2.116104 0.493056 ESP Fit Center 2243 is at 3.430841 -2.493220 0.493056 ESP Fit Center 2244 is at 3.702334 -2.806540 0.493056 ESP Fit Center 2245 is at 5.526387 0.586730 4.021707 ESP Fit Center 2246 is at 5.933894 0.586730 3.978876 ESP Fit Center 2247 is at 5.730141 0.939641 3.978876 ESP Fit Center 2248 is at 5.322634 0.939641 3.978876 ESP Fit Center 2249 is at 5.118880 0.586730 3.978876 ESP Fit Center 2250 is at 5.322634 0.233819 3.978876 ESP Fit Center 2251 is at 5.730141 0.233819 3.978876 ESP Fit Center 2252 is at 6.323591 0.586730 3.852256 ESP Fit Center 2253 is at 6.216786 0.985332 3.852256 ESP Fit Center 2254 is at 5.924989 1.277129 3.852256 ESP Fit Center 2255 is at 5.526387 1.383934 3.852256 ESP Fit Center 2256 is at 5.127785 1.277129 3.852256 ESP Fit Center 2257 is at 4.835989 0.985332 3.852256 ESP Fit Center 2258 is at 4.729183 0.586730 3.852256 ESP Fit Center 2259 is at 4.835989 0.188128 3.852256 ESP Fit Center 2260 is at 5.127785 -0.103669 3.852256 ESP Fit Center 2261 is at 5.526387 -0.210474 3.852256 ESP Fit Center 2262 is at 5.924989 -0.103669 3.852256 ESP Fit Center 2263 is at 6.216786 0.188128 3.852256 ESP Fit Center 2264 is at 6.678446 0.586730 3.647380 ESP Fit Center 2265 is at 6.600650 1.002902 3.647380 ESP Fit Center 2266 is at 6.377769 1.362867 3.647380 ESP Fit Center 2267 is at 6.039904 1.618011 3.647380 ESP Fit Center 2268 is at 5.632686 1.733875 3.647380 ESP Fit Center 2269 is at 5.211111 1.694810 3.647380 ESP Fit Center 2270 is at 4.832117 1.506093 3.647380 ESP Fit Center 2271 is at 4.546887 1.193211 3.647380 ESP Fit Center 2272 is at 4.393944 0.798420 3.647380 ESP Fit Center 2273 is at 4.393944 0.375040 3.647380 ESP Fit Center 2274 is at 4.546887 -0.019751 3.647380 ESP Fit Center 2275 is at 5.632686 -0.560415 3.647380 ESP Fit Center 2276 is at 6.039904 -0.444551 3.647380 ESP Fit Center 2277 is at 6.377769 -0.189407 3.647380 ESP Fit Center 2278 is at 6.600650 0.170558 3.647380 ESP Fit Center 2279 is at 6.982951 0.586730 3.373203 ESP Fit Center 2280 is at 6.923950 0.997092 3.373203 ESP Fit Center 2281 is at 6.751727 1.374208 3.373203 ESP Fit Center 2282 is at 6.480234 1.687528 3.373203 ESP Fit Center 2283 is at 6.131466 1.911667 3.373203 ESP Fit Center 2284 is at 5.733678 2.028468 3.373203 ESP Fit Center 2285 is at 5.319097 2.028468 3.373203 ESP Fit Center 2286 is at 4.921309 1.911667 3.373203 ESP Fit Center 2287 is at 4.572541 1.687528 3.373203 ESP Fit Center 2288 is at 4.301048 1.374208 3.373203 ESP Fit Center 2289 is at 4.128824 0.997092 3.373203 ESP Fit Center 2290 is at 4.069823 0.586730 3.373203 ESP Fit Center 2291 is at 6.480234 -0.514067 3.373203 ESP Fit Center 2292 is at 6.751727 -0.200748 3.373203 ESP Fit Center 2293 is at 6.923950 0.176369 3.373203 ESP Fit Center 2294 is at 7.223797 0.586730 3.041707 ESP Fit Center 2295 is at 7.170470 1.008859 3.041707 ESP Fit Center 2296 is at 7.013839 1.404464 3.041707 ESP Fit Center 2297 is at 6.763746 1.748687 3.041707 ESP Fit Center 2298 is at 6.435905 2.019901 3.041707 ESP Fit Center 2299 is at 6.050916 2.201063 3.041707 ESP Fit Center 2300 is at 5.632969 2.280790 3.041707 ESP Fit Center 2301 is at 5.208324 2.254074 3.041707 ESP Fit Center 2302 is at 4.803665 2.122592 3.041707 ESP Fit Center 2303 is at 4.444418 1.894607 3.041707 ESP Fit Center 2304 is at 4.153154 1.584443 3.041707 ESP Fit Center 2305 is at 3.948176 1.211588 3.041707 ESP Fit Center 2306 is at 3.842362 0.799472 3.041707 ESP Fit Center 2307 is at 6.763746 -0.575227 3.041707 ESP Fit Center 2308 is at 7.013839 -0.231003 3.041707 ESP Fit Center 2309 is at 7.170470 0.164601 3.041707 ESP Fit Center 2310 is at 7.390458 0.586730 2.667380 ESP Fit Center 2311 is at 7.343722 1.001525 2.667380 ESP Fit Center 2312 is at 7.205857 1.395520 2.667380 ESP Fit Center 2313 is at 6.983776 1.748959 2.667380 ESP Fit Center 2314 is at 6.688616 2.044119 2.667380 ESP Fit Center 2315 is at 6.335177 2.266200 2.667380 ESP Fit Center 2316 is at 5.941182 2.404065 2.667380 ESP Fit Center 2317 is at 5.526387 2.450801 2.667380 ESP Fit Center 2318 is at 5.111593 2.404065 2.667380 ESP Fit Center 2319 is at 4.717597 2.266200 2.667380 ESP Fit Center 2320 is at 4.364158 2.044119 2.667380 ESP Fit Center 2321 is at 4.068998 1.748959 2.667380 ESP Fit Center 2322 is at 3.846918 1.395520 2.667380 ESP Fit Center 2323 is at 7.205857 -0.222060 2.667380 ESP Fit Center 2324 is at 7.343722 0.171935 2.667380 ESP Fit Center 2325 is at 7.475650 0.586730 2.266583 ESP Fit Center 2326 is at 7.430078 1.005764 2.266583 ESP Fit Center 2327 is at 7.295490 1.405204 2.266583 ESP Fit Center 2328 is at 7.078182 1.766374 2.266583 ESP Fit Center 2329 is at 6.788313 2.072384 2.266583 ESP Fit Center 2330 is at 6.439438 2.308927 2.266583 ESP Fit Center 2331 is at 6.047870 2.464942 2.266583 ESP Fit Center 2332 is at 5.631918 2.533134 2.266583 ESP Fit Center 2333 is at 5.211032 2.510314 2.266583 ESP Fit Center 2334 is at 4.804891 2.397550 2.266583 ESP Fit Center 2335 is at 4.432486 2.200114 2.266583 ESP Fit Center 2336 is at 4.111231 1.927237 2.266583 ESP Fit Center 2337 is at 3.856147 1.591680 2.266583 ESP Fit Center 2338 is at 7.295490 -0.231744 2.266583 ESP Fit Center 2339 is at 7.430078 0.167696 2.266583 ESP Fit Center 2340 is at 6.788313 2.072384 1.856831 ESP Fit Center 2341 is at 6.439438 2.308927 1.856831 ESP Fit Center 2342 is at 6.047870 2.464942 1.856831 ESP Fit Center 2343 is at 5.631918 2.533134 1.856831 ESP Fit Center 2344 is at 5.211032 2.510314 1.856831 ESP Fit Center 2345 is at 4.804891 2.397550 1.856831 ESP Fit Center 2346 is at 4.432486 2.200114 1.856831 ESP Fit Center 2347 is at 4.111231 1.927237 1.856831 ESP Fit Center 2348 is at 6.335177 2.266200 1.456034 ESP Fit Center 2349 is at 5.941182 2.404065 1.456034 ESP Fit Center 2350 is at 5.526387 2.450801 1.456034 ESP Fit Center 2351 is at 5.111593 2.404065 1.456034 ESP Fit Center 2352 is at 4.717597 2.266200 1.456034 ESP Fit Center 2353 is at 4.364158 2.044119 1.456034 ESP Fit Center 2354 is at 6.050916 2.201063 1.081707 ESP Fit Center 2355 is at 5.632969 2.280790 1.081707 ESP Fit Center 2356 is at 5.208324 2.254074 1.081707 ESP Fit Center 2357 is at 4.803665 2.122592 1.081707 ESP Fit Center 2358 is at 5.733678 2.028468 0.750211 ESP Fit Center 2359 is at 5.319097 2.028468 0.750211 ESP Fit Center 2360 is at 7.528294 0.343018 2.117677 ESP Fit Center 2361 is at 7.725267 0.684184 1.998175 ESP Fit Center 2362 is at 8.185649 0.774215 1.804114 ESP Fit Center 2363 is at 8.869532 0.799663 1.224726 ESP Fit Center 2364 is at 9.084279 0.802862 0.861663 ESP Fit Center 2365 is at 8.867987 1.162343 0.861663 ESP Fit Center 2366 is at 9.340937 0.402820 0.467718 ESP Fit Center 2367 is at 9.216180 0.800451 0.467718 ESP Fit Center 2368 is at 9.013934 1.164828 0.467718 ESP Fit Center 2369 is at 9.423449 -0.011784 0.058028 ESP Fit Center 2370 is at 9.383098 0.397906 0.058028 ESP Fit Center 2371 is at 9.263596 0.791851 0.058028 ESP Fit Center 2372 is at 9.069535 1.154913 0.058028 ESP Fit Center 2373 is at 9.383098 -0.011784 -0.351662 ESP Fit Center 2374 is at 9.340937 0.402820 -0.351662 ESP Fit Center 2375 is at 9.216180 0.800451 -0.351662 ESP Fit Center 2376 is at 9.013934 1.164828 -0.351662 ESP Fit Center 2377 is at 8.742479 1.481035 -0.351662 ESP Fit Center 2378 is at 9.216180 -0.824019 -0.351662 ESP Fit Center 2379 is at 9.340937 -0.426388 -0.351662 ESP Fit Center 2380 is at 8.579474 1.466922 -0.745607 ESP Fit Center 2381 is at 7.533917 1.721571 -1.108669 ESP Fit Center 2382 is at 6.704279 1.620835 -1.108669 ESP Fit Center 2383 is at 6.331559 1.425217 -1.108669 ESP Fit Center 2384 is at 7.112123 1.458026 -1.426896 ESP Fit Center 2385 is at 6.706589 1.338950 -1.426896 ESP Fit Center 2386 is at 6.351031 1.110447 -1.426896 ESP Fit Center 2387 is at 7.970211 -0.546988 2.422909 ESP Fit Center 2388 is at 8.405027 -0.546988 2.365664 ESP Fit Center 2389 is at 8.187619 -0.170426 2.365664 ESP Fit Center 2390 is at 7.752803 -0.170426 2.365664 ESP Fit Center 2391 is at 7.535395 -0.546988 2.365664 ESP Fit Center 2392 is at 7.752803 -0.923549 2.365664 ESP Fit Center 2393 is at 8.187619 -0.923549 2.365664 ESP Fit Center 2394 is at 8.810211 -0.546988 2.197831 ESP Fit Center 2395 is at 8.697672 -0.126988 2.197831 ESP Fit Center 2396 is at 8.390211 0.180474 2.197831 ESP Fit Center 2397 is at 7.970211 0.293012 2.197831 ESP Fit Center 2398 is at 7.550211 0.180474 2.197831 ESP Fit Center 2399 is at 7.242749 -0.966988 2.197831 ESP Fit Center 2400 is at 7.550211 -1.274449 2.197831 ESP Fit Center 2401 is at 7.970211 -1.386988 2.197831 ESP Fit Center 2402 is at 8.390211 -1.274449 2.197831 ESP Fit Center 2403 is at 8.697672 -0.966988 2.197831 ESP Fit Center 2404 is at 9.158150 -0.546988 1.930848 ESP Fit Center 2405 is at 9.077931 -0.117854 1.930848 ESP Fit Center 2406 is at 8.848108 0.253322 1.930848 ESP Fit Center 2407 is at 8.499721 0.516412 1.930848 ESP Fit Center 2408 is at 8.079820 0.635884 1.930848 ESP Fit Center 2409 is at 7.254317 -1.494984 1.930848 ESP Fit Center 2410 is at 7.645116 -1.689578 1.930848 ESP Fit Center 2411 is at 8.079820 -1.729859 1.930848 ESP Fit Center 2412 is at 8.499721 -1.610387 1.930848 ESP Fit Center 2413 is at 8.848108 -1.347297 1.930848 ESP Fit Center 2414 is at 9.077931 -0.976121 1.930848 ESP Fit Center 2415 is at 9.425133 -0.546988 1.582909 ESP Fit Center 2416 is at 9.360495 -0.118142 1.582909 ESP Fit Center 2417 is at 9.172324 0.272600 1.582909 ESP Fit Center 2418 is at 8.877340 0.590517 1.582909 ESP Fit Center 2419 is at 7.242749 -1.806988 1.582909 ESP Fit Center 2420 is at 7.646460 -1.965432 1.582909 ESP Fit Center 2421 is at 8.078937 -1.997842 1.582909 ESP Fit Center 2422 is at 8.501754 -1.901337 1.582909 ESP Fit Center 2423 is at 8.877340 -1.684492 1.582909 ESP Fit Center 2424 is at 9.172324 -1.366575 1.582909 ESP Fit Center 2425 is at 9.360495 -0.975834 1.582909 ESP Fit Center 2426 is at 9.592966 -0.546988 1.177725 ESP Fit Center 2427 is at 9.537672 -0.126988 1.177725 ESP Fit Center 2428 is at 9.375558 0.264390 1.177725 ESP Fit Center 2429 is at 9.117672 0.600474 1.177725 ESP Fit Center 2430 is at 7.970211 -2.169743 1.177725 ESP Fit Center 2431 is at 8.390211 -2.114449 1.177725 ESP Fit Center 2432 is at 8.781588 -1.952335 1.177725 ESP Fit Center 2433 is at 9.117672 -1.694449 1.177725 ESP Fit Center 2434 is at 9.375558 -1.358365 1.177725 ESP Fit Center 2435 is at 9.537672 -0.966988 1.177725 ESP Fit Center 2436 is at 9.650211 -0.546988 0.742909 ESP Fit Center 2437 is at 9.597430 -0.129189 0.742909 ESP Fit Center 2438 is at 9.442406 0.262359 0.742909 ESP Fit Center 2439 is at 8.870400 -1.965459 0.742909 ESP Fit Center 2440 is at 9.194878 -1.697027 0.742909 ESP Fit Center 2441 is at 9.442406 -1.356334 0.742909 ESP Fit Center 2442 is at 9.597430 -0.964787 0.742909 ESP Fit Center 2443 is at 9.592966 -0.546988 0.308093 ESP Fit Center 2444 is at 9.537672 -0.126988 0.308093 ESP Fit Center 2445 is at 9.117672 -1.694449 0.308093 ESP Fit Center 2446 is at 9.375558 -1.358365 0.308093 ESP Fit Center 2447 is at 9.537672 -0.966988 0.308093 ESP Fit Center 2448 is at 9.425133 -0.546988 -0.097091 ESP Fit Center 2449 is at 9.172324 -1.366575 -0.097091 ESP Fit Center 2450 is at 9.360495 -0.975834 -0.097091 ESP Fit Center 2451 is at 7.668776 1.008996 2.011860 ESP Fit Center 2452 is at 7.451368 1.385557 2.011860 ESP Fit Center 2453 is at 8.073960 1.008996 1.844028 ESP Fit Center 2454 is at 7.961422 1.428996 1.844028 ESP Fit Center 2455 is at 7.653960 1.736457 1.844028 ESP Fit Center 2456 is at 7.233960 1.848996 1.844028 ESP Fit Center 2457 is at 8.421900 1.008996 1.577044 ESP Fit Center 2458 is at 8.341681 1.438129 1.577044 ESP Fit Center 2459 is at 8.111858 1.809305 1.577044 ESP Fit Center 2460 is at 7.763471 2.072395 1.577044 ESP Fit Center 2461 is at 7.343570 2.191868 1.577044 ESP Fit Center 2462 is at 6.908865 2.151586 1.577044 ESP Fit Center 2463 is at 8.624245 1.437842 1.229105 ESP Fit Center 2464 is at 8.436074 1.828583 1.229105 ESP Fit Center 2465 is at 8.141090 2.146500 1.229105 ESP Fit Center 2466 is at 7.765503 2.363345 1.229105 ESP Fit Center 2467 is at 7.342687 2.459850 1.229105 ESP Fit Center 2468 is at 6.910210 2.427440 1.229105 ESP Fit Center 2469 is at 6.506499 2.268996 1.229105 ESP Fit Center 2470 is at 8.801422 1.428996 0.823921 ESP Fit Center 2471 is at 8.639308 1.820373 0.823921 ESP Fit Center 2472 is at 8.381422 2.156457 0.823921 ESP Fit Center 2473 is at 8.045338 2.414343 0.823921 ESP Fit Center 2474 is at 7.653960 2.576457 0.823921 ESP Fit Center 2475 is at 7.233960 2.631751 0.823921 ESP Fit Center 2476 is at 6.813960 2.576457 0.823921 ESP Fit Center 2477 is at 6.422583 2.414343 0.823921 ESP Fit Center 2478 is at 6.086499 2.156457 0.823921 ESP Fit Center 2479 is at 8.861180 1.426795 0.389105 ESP Fit Center 2480 is at 8.706156 1.818342 0.389105 ESP Fit Center 2481 is at 8.458628 2.159035 0.389105 ESP Fit Center 2482 is at 8.134149 2.427467 0.389105 ESP Fit Center 2483 is at 7.753109 2.606771 0.389105 ESP Fit Center 2484 is at 7.339449 2.685681 0.389105 ESP Fit Center 2485 is at 6.919160 2.659238 0.389105 ESP Fit Center 2486 is at 6.518651 2.529105 0.389105 ESP Fit Center 2487 is at 6.163088 2.303458 0.389105 ESP Fit Center 2488 is at 5.874812 1.996475 0.389105 ESP Fit Center 2489 is at 8.639308 1.820373 -0.045711 ESP Fit Center 2490 is at 8.381422 2.156457 -0.045711 ESP Fit Center 2491 is at 8.045338 2.414343 -0.045711 ESP Fit Center 2492 is at 7.653960 2.576457 -0.045711 ESP Fit Center 2493 is at 7.233960 2.631751 -0.045711 ESP Fit Center 2494 is at 6.813960 2.576457 -0.045711 ESP Fit Center 2495 is at 6.422583 2.414343 -0.045711 ESP Fit Center 2496 is at 6.086499 2.156457 -0.045711 ESP Fit Center 2497 is at 5.828613 1.820373 -0.045711 ESP Fit Center 2498 is at 8.436074 1.828583 -0.450895 ESP Fit Center 2499 is at 8.141090 2.146500 -0.450895 ESP Fit Center 2500 is at 7.765503 2.363345 -0.450895 ESP Fit Center 2501 is at 7.342687 2.459850 -0.450895 ESP Fit Center 2502 is at 6.910210 2.427440 -0.450895 ESP Fit Center 2503 is at 6.506499 2.268996 -0.450895 ESP Fit Center 2504 is at 6.167427 1.998594 -0.450895 ESP Fit Center 2505 is at 5.923120 1.640263 -0.450895 ESP Fit Center 2506 is at 8.111858 1.809305 -0.798834 ESP Fit Center 2507 is at 7.763471 2.072395 -0.798834 ESP Fit Center 2508 is at 7.343570 2.191868 -0.798834 ESP Fit Center 2509 is at 6.908865 2.151586 -0.798834 ESP Fit Center 2510 is at 6.518067 1.956992 -0.798834 ESP Fit Center 2511 is at 6.223954 1.634365 -0.798834 ESP Fit Center 2512 is at 7.653960 1.736457 -1.065818 ESP Fit Center 2513 is at 7.233960 1.848996 -1.065818 ESP Fit Center 2514 is at 6.813960 1.736457 -1.065818 ESP Fit Center 2515 is at 9.392029 -0.019164 -0.490437 ESP Fit Center 2516 is at 9.336735 0.400836 -0.490437 ESP Fit Center 2517 is at 9.336735 -0.439164 -0.490437 ESP Fit Center 2518 is at 9.449274 -0.019164 -0.925253 ESP Fit Center 2519 is at 9.396494 0.398635 -0.925253 ESP Fit Center 2520 is at 9.241469 0.790182 -0.925253 ESP Fit Center 2521 is at 8.993941 1.130875 -0.925253 ESP Fit Center 2522 is at 8.669463 1.399307 -0.925253 ESP Fit Center 2523 is at 8.288423 1.578611 -0.925253 ESP Fit Center 2524 is at 8.993941 -1.169203 -0.925253 ESP Fit Center 2525 is at 9.241469 -0.828510 -0.925253 ESP Fit Center 2526 is at 9.396494 -0.436963 -0.925253 ESP Fit Center 2527 is at 9.392029 -0.019164 -1.360069 ESP Fit Center 2528 is at 9.336735 0.400836 -1.360069 ESP Fit Center 2529 is at 9.174621 0.792214 -1.360069 ESP Fit Center 2530 is at 8.916735 1.128297 -1.360069 ESP Fit Center 2531 is at 8.580652 1.386183 -1.360069 ESP Fit Center 2532 is at 8.189274 1.548297 -1.360069 ESP Fit Center 2533 is at 7.769274 1.603591 -1.360069 ESP Fit Center 2534 is at 7.349274 1.548297 -1.360069 ESP Fit Center 2535 is at 8.916735 -1.166625 -1.360069 ESP Fit Center 2536 is at 9.174621 -0.830542 -1.360069 ESP Fit Center 2537 is at 9.336735 -0.439164 -1.360069 ESP Fit Center 2538 is at 9.224197 -0.019164 -1.765253 ESP Fit Center 2539 is at 9.159559 0.409682 -1.765253 ESP Fit Center 2540 is at 8.971388 0.800423 -1.765253 ESP Fit Center 2541 is at 8.676403 1.118340 -1.765253 ESP Fit Center 2542 is at 8.300817 1.335185 -1.765253 ESP Fit Center 2543 is at 7.878001 1.431691 -1.765253 ESP Fit Center 2544 is at 7.445523 1.399281 -1.765253 ESP Fit Center 2545 is at 7.041813 1.240836 -1.765253 ESP Fit Center 2546 is at 6.702740 0.970435 -1.765253 ESP Fit Center 2547 is at 6.458434 0.612103 -1.765253 ESP Fit Center 2548 is at 8.676403 -1.156668 -1.765253 ESP Fit Center 2549 is at 8.971388 -0.838751 -1.765253 ESP Fit Center 2550 is at 9.159559 -0.448010 -1.765253 ESP Fit Center 2551 is at 8.957213 -0.019164 -2.113193 ESP Fit Center 2552 is at 8.876995 0.409969 -2.113193 ESP Fit Center 2553 is at 8.647172 0.781146 -2.113193 ESP Fit Center 2554 is at 8.298784 1.044236 -2.113193 ESP Fit Center 2555 is at 7.878883 1.163708 -2.113193 ESP Fit Center 2556 is at 7.444179 1.123427 -2.113193 ESP Fit Center 2557 is at 7.053381 0.928832 -2.113193 ESP Fit Center 2558 is at 6.759268 0.606206 -2.113193 ESP Fit Center 2559 is at 8.647172 -0.819473 -2.113193 ESP Fit Center 2560 is at 8.876995 -0.448297 -2.113193 ESP Fit Center 2561 is at 8.609274 -0.019164 -2.380176 ESP Fit Center 2562 is at 8.496735 0.400836 -2.380176 ESP Fit Center 2563 is at 8.189274 0.708297 -2.380176 ESP Fit Center 2564 is at 7.769274 0.820836 -2.380176 ESP Fit Center 2565 is at 7.349274 0.708297 -2.380176 ESP Fit Center 2566 is at 8.496735 -0.439164 -2.380176 ESP Fit Center 2567 is at 8.204090 -0.019164 -2.548009 ESP Fit Center 2568 is at 7.986682 0.357398 -2.548009 ESP Fit Center 2569 is at 7.551866 0.357398 -2.548009 ESP Fit Center 2570 is at 8.223647 -2.541965 1.062957 ESP Fit Center 2571 is at 8.105837 -4.118186 0.744730 ESP Fit Center 2572 is at 8.344955 -3.771763 0.744730 ESP Fit Center 2573 is at 4.960286 -3.579809 0.381668 ESP Fit Center 2574 is at 5.136444 -3.960567 0.381668 ESP Fit Center 2575 is at 5.390335 -4.294555 0.381668 ESP Fit Center 2576 is at 5.710088 -4.566155 0.381668 ESP Fit Center 2577 is at 6.080751 -4.762668 0.381668 ESP Fit Center 2578 is at 6.484992 -4.874905 0.381668 ESP Fit Center 2579 is at 6.903910 -4.897618 0.381668 ESP Fit Center 2580 is at 7.317917 -4.829745 0.381668 ESP Fit Center 2581 is at 7.707654 -4.674460 0.381668 ESP Fit Center 2582 is at 8.054898 -4.439023 0.381668 ESP Fit Center 2583 is at 8.343411 -4.134444 0.381668 ESP Fit Center 2584 is at 4.998026 -3.959868 -0.012277 ESP Fit Center 2585 is at 5.236097 -4.301915 -0.012277 ESP Fit Center 2586 is at 7.514200 -4.891757 -0.012277 ESP Fit Center 2587 is at 7.888353 -4.708226 -0.012277 ESP Fit Center 2588 is at 8.217903 -4.453135 -0.012277 ESP Fit Center 2589 is at 8.489358 -4.136929 -0.012277 ESP Fit Center 2590 is at 7.965570 -4.706403 -0.421967 ESP Fit Center 2591 is at 8.283797 -4.445241 -0.421967 ESP Fit Center 2592 is at 8.217903 -4.453135 -0.831657 ESP Fit Center 2593 is at 8.048071 -3.763127 -1.906891 ESP Fit Center 2594 is at 7.886786 -3.381776 -2.168053 ESP Fit Center 2595 is at 7.602508 -2.960317 -2.362114 ESP Fit Center 2596 is at 7.494841 -3.362134 -2.362114 ESP Fit Center 2597 is at 6.262424 0.502718 -1.932687 ESP Fit Center 2598 is at 6.360225 0.526469 -2.342377 ESP Fit Center 2599 is at 3.890886 -1.942869 -2.342377 ESP Fit Center 2600 is at 4.010388 -2.336815 -2.342377 ESP Fit Center 2601 is at 3.901454 -1.741551 -2.752067 ESP Fit Center 2602 is at 3.985343 -2.149763 -2.752067 ESP Fit Center 2603 is at 7.369566 -3.025998 -2.752067 ESP Fit Center 2604 is at 6.469580 0.336249 -3.146012 ESP Fit Center 2605 is at 6.470577 -0.488795 -4.088463 ESP Fit Center 2606 is at 6.058185 -0.371459 -4.088463 ESP Fit Center 2607 is at 6.754171 -1.533180 -4.282524 ESP Fit Center 2608 is at 6.646504 -1.131362 -4.282524 ESP Fit Center 2609 is at 6.352353 -0.837211 -4.282524 ESP Fit Center 2610 is at 5.950535 -0.729544 -4.282524 ESP Fit Center 2611 is at 5.548718 -0.837211 -4.282524 ESP Fit Center 2612 is at 5.254567 -1.131362 -4.282524 ESP Fit Center 2613 is at 5.146900 -1.533180 -4.282524 ESP Fit Center 2614 is at 6.646504 -1.934997 -4.282524 ESP Fit Center 2615 is at 6.360225 -1.533180 -4.402026 ESP Fit Center 2616 is at 6.155380 -1.178378 -4.402026 ESP Fit Center 2617 is at 5.745691 -1.178378 -4.402026 ESP Fit Center 2618 is at 5.540846 -1.533180 -4.402026 ESP Fit Center 2619 is at 5.950535 -1.533180 -4.442377 ESP Fit Center 2620 is at 4.113551 -3.150169 0.516746 ESP Fit Center 2621 is at 4.504350 -3.344763 0.516746 ESP Fit Center 2622 is at 4.939054 -3.385044 0.516746 ESP Fit Center 2623 is at 3.390772 -1.985328 0.168807 ESP Fit Center 2624 is at 3.390772 -2.419018 0.168807 ESP Fit Center 2625 is at 3.518605 -2.833440 0.168807 ESP Fit Center 2626 is at 3.762911 -3.191771 0.168807 ESP Fit Center 2627 is at 4.101983 -3.462173 0.168807 ESP Fit Center 2628 is at 4.505694 -3.620617 0.168807 ESP Fit Center 2629 is at 3.206689 -2.202173 -0.236377 ESP Fit Center 2630 is at 3.261983 -2.622173 -0.236377 ESP Fit Center 2631 is at 3.424097 -3.013550 -0.236377 ESP Fit Center 2632 is at 3.681983 -3.349634 -0.236377 ESP Fit Center 2633 is at 4.018067 -3.607520 -0.236377 ESP Fit Center 2634 is at 4.409445 -3.769634 -0.236377 ESP Fit Center 2635 is at 4.829445 -3.824928 -0.236377 ESP Fit Center 2636 is at 3.162692 -1.991613 -0.671193 ESP Fit Center 2637 is at 3.162692 -2.412732 -0.671193 ESP Fit Center 2638 is at 3.267420 -2.820622 -0.671193 ESP Fit Center 2639 is at 3.470296 -3.189652 -0.671193 ESP Fit Center 2640 is at 3.758572 -3.496635 -0.671193 ESP Fit Center 2641 is at 4.114135 -3.722282 -0.671193 ESP Fit Center 2642 is at 4.514644 -3.852415 -0.671193 ESP Fit Center 2643 is at 3.424097 -1.390795 -1.106009 ESP Fit Center 2644 is at 3.261983 -1.782173 -1.106009 ESP Fit Center 2645 is at 3.206689 -2.202173 -1.106009 ESP Fit Center 2646 is at 3.261983 -2.622173 -1.106009 ESP Fit Center 2647 is at 3.424097 -3.013550 -1.106009 ESP Fit Center 2648 is at 3.681983 -3.349634 -1.106009 ESP Fit Center 2649 is at 4.018067 -3.607520 -1.106009 ESP Fit Center 2650 is at 4.409445 -3.769634 -1.106009 ESP Fit Center 2651 is at 4.829445 -3.824928 -1.106009 ESP Fit Center 2652 is at 3.762911 -1.212574 -1.511193 ESP Fit Center 2653 is at 3.518605 -1.570905 -1.511193 ESP Fit Center 2654 is at 3.390772 -1.985328 -1.511193 ESP Fit Center 2655 is at 3.390772 -2.419018 -1.511193 ESP Fit Center 2656 is at 3.518605 -2.833440 -1.511193 ESP Fit Center 2657 is at 3.762911 -3.191771 -1.511193 ESP Fit Center 2658 is at 4.101983 -3.462173 -1.511193 ESP Fit Center 2659 is at 4.505694 -3.620617 -1.511193 ESP Fit Center 2660 is at 4.938171 -3.653027 -1.511193 ESP Fit Center 2661 is at 3.819438 -1.576803 -1.859132 ESP Fit Center 2662 is at 3.661732 -1.983889 -1.859132 ESP Fit Center 2663 is at 3.661732 -2.420456 -1.859132 ESP Fit Center 2664 is at 3.819438 -2.827542 -1.859132 ESP Fit Center 2665 is at 4.113551 -3.150169 -1.859132 ESP Fit Center 2666 is at 4.504350 -3.344763 -1.859132 ESP Fit Center 2667 is at 4.101983 -2.622173 -2.126116 ESP Fit Center 2668 is at 5.867151 -4.815860 0.211835 ESP Fit Center 2669 is at 6.257950 -5.010455 0.211835 ESP Fit Center 2670 is at 6.692654 -5.050736 0.211835 ESP Fit Center 2671 is at 5.272205 -4.499132 -0.136105 ESP Fit Center 2672 is at 5.516511 -4.857463 -0.136105 ESP Fit Center 2673 is at 5.855583 -5.127864 -0.136105 ESP Fit Center 2674 is at 6.259294 -5.286309 -0.136105 ESP Fit Center 2675 is at 6.691771 -5.318719 -0.136105 ESP Fit Center 2676 is at 7.114588 -5.222214 -0.136105 ESP Fit Center 2677 is at 7.490174 -5.005369 -0.136105 ESP Fit Center 2678 is at 5.015583 -4.287864 -0.541289 ESP Fit Center 2679 is at 5.177697 -4.679242 -0.541289 ESP Fit Center 2680 is at 5.435583 -5.015326 -0.541289 ESP Fit Center 2681 is at 5.771667 -5.273212 -0.541289 ESP Fit Center 2682 is at 6.163045 -5.435326 -0.541289 ESP Fit Center 2683 is at 6.583045 -5.490620 -0.541289 ESP Fit Center 2684 is at 7.003045 -5.435326 -0.541289 ESP Fit Center 2685 is at 7.394423 -5.273212 -0.541289 ESP Fit Center 2686 is at 7.730506 -5.015326 -0.541289 ESP Fit Center 2687 is at 4.916292 -4.078424 -0.976105 ESP Fit Center 2688 is at 5.021020 -4.486314 -0.976105 ESP Fit Center 2689 is at 5.223896 -4.855344 -0.976105 ESP Fit Center 2690 is at 5.512173 -5.162327 -0.976105 ESP Fit Center 2691 is at 5.867736 -5.387974 -0.976105 ESP Fit Center 2692 is at 6.268244 -5.518107 -0.976105 ESP Fit Center 2693 is at 6.688533 -5.544549 -0.976105 ESP Fit Center 2694 is at 7.102193 -5.465639 -0.976105 ESP Fit Center 2695 is at 7.483234 -5.286335 -0.976105 ESP Fit Center 2696 is at 7.807712 -5.017903 -0.976105 ESP Fit Center 2697 is at 8.055240 -4.677211 -0.976105 ESP Fit Center 2698 is at 4.960289 -3.867864 -1.410921 ESP Fit Center 2699 is at 5.015583 -4.287864 -1.410921 ESP Fit Center 2700 is at 5.177697 -4.679242 -1.410921 ESP Fit Center 2701 is at 5.435583 -5.015326 -1.410921 ESP Fit Center 2702 is at 5.771667 -5.273212 -1.410921 ESP Fit Center 2703 is at 6.163045 -5.435326 -1.410921 ESP Fit Center 2704 is at 6.583045 -5.490620 -1.410921 ESP Fit Center 2705 is at 7.003045 -5.435326 -1.410921 ESP Fit Center 2706 is at 7.394423 -5.273212 -1.410921 ESP Fit Center 2707 is at 7.730506 -5.015326 -1.410921 ESP Fit Center 2708 is at 7.988392 -4.679242 -1.410921 ESP Fit Center 2709 is at 8.150506 -4.287864 -1.410921 ESP Fit Center 2710 is at 5.144372 -3.651019 -1.816105 ESP Fit Center 2711 is at 5.144372 -4.084709 -1.816105 ESP Fit Center 2712 is at 5.272205 -4.499132 -1.816105 ESP Fit Center 2713 is at 5.516511 -4.857463 -1.816105 ESP Fit Center 2714 is at 5.855583 -5.127864 -1.816105 ESP Fit Center 2715 is at 6.259294 -5.286309 -1.816105 ESP Fit Center 2716 is at 6.691771 -5.318719 -1.816105 ESP Fit Center 2717 is at 7.114588 -5.222214 -1.816105 ESP Fit Center 2718 is at 7.490174 -5.005369 -1.816105 ESP Fit Center 2719 is at 7.785158 -4.687451 -1.816105 ESP Fit Center 2720 is at 7.973329 -4.296710 -1.816105 ESP Fit Center 2721 is at 7.770984 -3.867864 -2.164044 ESP Fit Center 2722 is at 5.415332 -4.086148 -2.164044 ESP Fit Center 2723 is at 5.573038 -4.493234 -2.164044 ESP Fit Center 2724 is at 5.867151 -4.815860 -2.164044 ESP Fit Center 2725 is at 6.257950 -5.010455 -2.164044 ESP Fit Center 2726 is at 6.692654 -5.050736 -2.164044 ESP Fit Center 2727 is at 7.112555 -4.931264 -2.164044 ESP Fit Center 2728 is at 7.460943 -4.668174 -2.164044 ESP Fit Center 2729 is at 7.690765 -4.296998 -2.164044 ESP Fit Center 2730 is at 7.423045 -3.867864 -2.431028 ESP Fit Center 2731 is at 7.310506 -3.447864 -2.431028 ESP Fit Center 2732 is at 5.855583 -4.287864 -2.431028 ESP Fit Center 2733 is at 6.163045 -4.595326 -2.431028 ESP Fit Center 2734 is at 6.583045 -4.707864 -2.431028 ESP Fit Center 2735 is at 7.003045 -4.595326 -2.431028 ESP Fit Center 2736 is at 7.310506 -4.287864 -2.431028 ESP Fit Center 2737 is at 7.017861 -3.867864 -2.598860 ESP Fit Center 2738 is at 6.365637 -4.244426 -2.598860 ESP Fit Center 2739 is at 6.800453 -4.244426 -2.598860 ESP Fit Center 2740 is at 6.583045 -3.867864 -2.656105 ESP Fit Center 2741 is at 6.689827 -3.174953 2.313563 ESP Fit Center 2742 is at 7.124643 -3.174953 2.256318 ESP Fit Center 2743 is at 6.907235 -2.798391 2.256318 ESP Fit Center 2744 is at 6.472419 -2.798391 2.256318 ESP Fit Center 2745 is at 6.255011 -3.174953 2.256318 ESP Fit Center 2746 is at 6.472419 -3.551515 2.256318 ESP Fit Center 2747 is at 6.907235 -3.551515 2.256318 ESP Fit Center 2748 is at 7.529827 -3.174953 2.088486 ESP Fit Center 2749 is at 7.417289 -2.754953 2.088486 ESP Fit Center 2750 is at 7.109827 -2.447492 2.088486 ESP Fit Center 2751 is at 6.689827 -2.334953 2.088486 ESP Fit Center 2752 is at 5.962366 -3.594953 2.088486 ESP Fit Center 2753 is at 6.269827 -3.902414 2.088486 ESP Fit Center 2754 is at 6.689827 -4.014953 2.088486 ESP Fit Center 2755 is at 7.109827 -3.902414 2.088486 ESP Fit Center 2756 is at 7.417289 -3.594953 2.088486 ESP Fit Center 2757 is at 7.877767 -3.174953 1.821502 ESP Fit Center 2758 is at 7.797548 -2.745820 1.821502 ESP Fit Center 2759 is at 7.567725 -2.374643 1.821502 ESP Fit Center 2760 is at 7.219338 -2.111553 1.821502 ESP Fit Center 2761 is at 5.679821 -3.800323 1.821502 ESP Fit Center 2762 is at 5.973934 -4.122949 1.821502 ESP Fit Center 2763 is at 6.364732 -4.317544 1.821502 ESP Fit Center 2764 is at 6.799437 -4.357825 1.821502 ESP Fit Center 2765 is at 7.219338 -4.238353 1.821502 ESP Fit Center 2766 is at 7.567725 -3.975263 1.821502 ESP Fit Center 2767 is at 7.797548 -3.604086 1.821502 ESP Fit Center 2768 is at 8.144750 -3.174953 1.473563 ESP Fit Center 2769 is at 8.080112 -2.746107 1.473563 ESP Fit Center 2770 is at 7.891941 -2.355366 1.473563 ESP Fit Center 2771 is at 7.596957 -2.037449 1.473563 ESP Fit Center 2772 is at 5.378987 -3.806220 1.473563 ESP Fit Center 2773 is at 5.623294 -4.164552 1.473563 ESP Fit Center 2774 is at 5.962366 -4.434953 1.473563 ESP Fit Center 2775 is at 6.366077 -4.593398 1.473563 ESP Fit Center 2776 is at 6.798554 -4.625807 1.473563 ESP Fit Center 2777 is at 7.221370 -4.529302 1.473563 ESP Fit Center 2778 is at 7.596957 -4.312457 1.473563 ESP Fit Center 2779 is at 7.891941 -3.994540 1.473563 ESP Fit Center 2780 is at 8.080112 -3.603799 1.473563 ESP Fit Center 2781 is at 8.312583 -3.174953 1.068379 ESP Fit Center 2782 is at 5.122366 -3.594953 1.068379 ESP Fit Center 2783 is at 5.284480 -3.986331 1.068379 ESP Fit Center 2784 is at 5.542366 -4.322414 1.068379 ESP Fit Center 2785 is at 5.878450 -4.580300 1.068379 ESP Fit Center 2786 is at 6.269827 -4.742414 1.068379 ESP Fit Center 2787 is at 6.689827 -4.797708 1.068379 ESP Fit Center 2788 is at 7.109827 -4.742414 1.068379 ESP Fit Center 2789 is at 7.501205 -4.580300 1.068379 ESP Fit Center 2790 is at 7.837289 -4.322414 1.068379 ESP Fit Center 2791 is at 8.095175 -3.986331 1.068379 ESP Fit Center 2792 is at 8.257289 -3.594953 1.068379 ESP Fit Center 2793 is at 5.023075 -3.385513 0.633563 ESP Fit Center 2794 is at 5.127803 -3.793402 0.633563 ESP Fit Center 2795 is at 5.330679 -4.162432 0.633563 ESP Fit Center 2796 is at 5.618955 -4.469415 0.633563 ESP Fit Center 2797 is at 5.974518 -4.695063 0.633563 ESP Fit Center 2798 is at 6.375027 -4.825196 0.633563 ESP Fit Center 2799 is at 6.795315 -4.851638 0.633563 ESP Fit Center 2800 is at 7.208976 -4.772728 0.633563 ESP Fit Center 2801 is at 8.671804 -2.693203 0.833807 ESP Fit Center 2802 is at 8.559266 -2.273203 0.833807 ESP Fit Center 2803 is at 8.559266 -3.113203 0.833807 ESP Fit Center 2804 is at 9.019744 -2.693203 0.566824 ESP Fit Center 2805 is at 8.939525 -2.264070 0.566824 ESP Fit Center 2806 is at 8.709702 -3.493513 0.566824 ESP Fit Center 2807 is at 8.939525 -3.122337 0.566824 ESP Fit Center 2808 is at 9.286727 -2.693203 0.218884 ESP Fit Center 2809 is at 9.222089 -2.264357 0.218884 ESP Fit Center 2810 is at 9.033918 -1.873616 0.218884 ESP Fit Center 2811 is at 8.738934 -3.830708 0.218884 ESP Fit Center 2812 is at 9.033918 -3.512790 0.218884 ESP Fit Center 2813 is at 9.222089 -3.122049 0.218884 ESP Fit Center 2814 is at 9.454560 -2.693203 -0.186300 ESP Fit Center 2815 is at 9.399266 -2.273203 -0.186300 ESP Fit Center 2816 is at 9.237152 -1.881826 -0.186300 ESP Fit Center 2817 is at 8.979266 -1.545742 -0.186300 ESP Fit Center 2818 is at 8.643182 -4.098551 -0.186300 ESP Fit Center 2819 is at 8.979266 -3.840665 -0.186300 ESP Fit Center 2820 is at 9.237152 -3.504581 -0.186300 ESP Fit Center 2821 is at 9.399266 -3.113203 -0.186300 ESP Fit Center 2822 is at 9.511804 -2.693203 -0.621116 ESP Fit Center 2823 is at 9.459024 -2.275404 -0.621116 ESP Fit Center 2824 is at 9.303999 -1.883857 -0.621116 ESP Fit Center 2825 is at 9.056472 -1.543164 -0.621116 ESP Fit Center 2826 is at 8.731993 -4.111674 -0.621116 ESP Fit Center 2827 is at 9.056472 -3.843242 -0.621116 ESP Fit Center 2828 is at 9.303999 -3.502550 -0.621116 ESP Fit Center 2829 is at 9.459024 -3.111002 -0.621116 ESP Fit Center 2830 is at 9.454560 -2.693203 -1.055932 ESP Fit Center 2831 is at 9.399266 -2.273203 -1.055932 ESP Fit Center 2832 is at 9.237152 -1.881826 -1.055932 ESP Fit Center 2833 is at 8.979266 -1.545742 -1.055932 ESP Fit Center 2834 is at 8.643182 -4.098551 -1.055932 ESP Fit Center 2835 is at 8.979266 -3.840665 -1.055932 ESP Fit Center 2836 is at 9.237152 -3.504581 -1.055932 ESP Fit Center 2837 is at 9.399266 -3.113203 -1.055932 ESP Fit Center 2838 is at 9.286727 -2.693203 -1.461116 ESP Fit Center 2839 is at 9.222089 -2.264357 -1.461116 ESP Fit Center 2840 is at 9.033918 -1.873616 -1.461116 ESP Fit Center 2841 is at 8.738934 -1.555699 -1.461116 ESP Fit Center 2842 is at 8.363347 -4.047553 -1.461116 ESP Fit Center 2843 is at 8.738934 -3.830708 -1.461116 ESP Fit Center 2844 is at 9.033918 -3.512790 -1.461116 ESP Fit Center 2845 is at 9.222089 -3.122049 -1.461116 ESP Fit Center 2846 is at 9.019744 -2.693203 -1.809055 ESP Fit Center 2847 is at 8.939525 -2.264070 -1.809055 ESP Fit Center 2848 is at 8.709702 -1.892894 -1.809055 ESP Fit Center 2849 is at 8.361314 -3.756603 -1.809055 ESP Fit Center 2850 is at 8.709702 -3.493513 -1.809055 ESP Fit Center 2851 is at 8.939525 -3.122337 -1.809055 ESP Fit Center 2852 is at 8.671804 -2.693203 -2.076038 ESP Fit Center 2853 is at 8.559266 -2.273203 -2.076038 ESP Fit Center 2854 is at 8.251804 -3.420665 -2.076038 ESP Fit Center 2855 is at 8.559266 -3.113203 -2.076038 ESP Fit Center 2856 is at 8.266620 -2.693203 -2.243871 ESP Fit Center 2857 is at 8.049212 -3.069765 -2.243871 ESP Fit Center 2858 is at 7.831804 -2.693203 -2.301116 ESP Fit Center 2859 is at 4.402788 -3.049227 -2.083692 ESP Fit Center 2860 is at 4.647094 -3.407559 -2.083692 ESP Fit Center 2861 is at 4.986166 -3.677960 -2.083692 ESP Fit Center 2862 is at 4.146166 -2.837960 -2.488876 ESP Fit Center 2863 is at 4.308280 -3.229338 -2.488876 ESP Fit Center 2864 is at 4.566166 -3.565421 -2.488876 ESP Fit Center 2865 is at 4.902250 -3.823307 -2.488876 ESP Fit Center 2866 is at 5.293628 -3.985421 -2.488876 ESP Fit Center 2867 is at 5.713628 -4.040715 -2.488876 ESP Fit Center 2868 is at 4.046875 -2.207400 -2.923692 ESP Fit Center 2869 is at 4.046875 -2.628520 -2.923692 ESP Fit Center 2870 is at 4.151603 -3.036409 -2.923692 ESP Fit Center 2871 is at 4.354479 -3.405439 -2.923692 ESP Fit Center 2872 is at 4.642755 -3.712422 -2.923692 ESP Fit Center 2873 is at 4.998318 -3.938069 -2.923692 ESP Fit Center 2874 is at 5.398827 -4.068202 -2.923692 ESP Fit Center 2875 is at 5.819116 -4.094645 -2.923692 ESP Fit Center 2876 is at 6.232776 -4.015735 -2.923692 ESP Fit Center 2877 is at 6.613817 -3.836431 -2.923692 ESP Fit Center 2878 is at 6.938295 -3.567999 -2.923692 ESP Fit Center 2879 is at 7.185823 -3.227306 -2.923692 ESP Fit Center 2880 is at 4.146166 -1.997960 -3.358508 ESP Fit Center 2881 is at 4.090872 -2.417960 -3.358508 ESP Fit Center 2882 is at 4.146166 -2.837960 -3.358508 ESP Fit Center 2883 is at 4.308280 -3.229338 -3.358508 ESP Fit Center 2884 is at 4.566166 -3.565421 -3.358508 ESP Fit Center 2885 is at 4.902250 -3.823307 -3.358508 ESP Fit Center 2886 is at 5.293628 -3.985421 -3.358508 ESP Fit Center 2887 is at 5.713628 -4.040715 -3.358508 ESP Fit Center 2888 is at 6.133628 -3.985421 -3.358508 ESP Fit Center 2889 is at 6.525005 -3.823307 -3.358508 ESP Fit Center 2890 is at 6.861089 -3.565421 -3.358508 ESP Fit Center 2891 is at 7.118975 -3.229338 -3.358508 ESP Fit Center 2892 is at 7.281089 -2.837960 -3.358508 ESP Fit Center 2893 is at 4.402788 -1.786693 -3.763692 ESP Fit Center 2894 is at 4.274955 -2.201115 -3.763692 ESP Fit Center 2895 is at 4.274955 -2.634805 -3.763692 ESP Fit Center 2896 is at 4.402788 -3.049227 -3.763692 ESP Fit Center 2897 is at 4.647094 -3.407559 -3.763692 ESP Fit Center 2898 is at 4.986166 -3.677960 -3.763692 ESP Fit Center 2899 is at 5.389877 -3.836405 -3.763692 ESP Fit Center 2900 is at 5.822354 -3.868814 -3.763692 ESP Fit Center 2901 is at 6.245171 -3.772309 -3.763692 ESP Fit Center 2902 is at 6.620757 -3.555464 -3.763692 ESP Fit Center 2903 is at 6.915741 -3.237547 -3.763692 ESP Fit Center 2904 is at 7.103912 -2.846806 -3.763692 ESP Fit Center 2905 is at 6.901567 -2.417960 -4.111631 ESP Fit Center 2906 is at 4.703621 -1.792590 -4.111631 ESP Fit Center 2907 is at 4.545915 -2.199677 -4.111631 ESP Fit Center 2908 is at 4.545915 -2.636243 -4.111631 ESP Fit Center 2909 is at 4.703621 -3.043329 -4.111631 ESP Fit Center 2910 is at 4.997734 -3.365956 -4.111631 ESP Fit Center 2911 is at 5.388533 -3.560550 -4.111631 ESP Fit Center 2912 is at 5.823237 -3.600832 -4.111631 ESP Fit Center 2913 is at 6.243138 -3.481360 -4.111631 ESP Fit Center 2914 is at 6.591525 -3.218269 -4.111631 ESP Fit Center 2915 is at 6.821348 -2.847093 -4.111631 ESP Fit Center 2916 is at 6.553628 -2.417960 -4.378615 ESP Fit Center 2917 is at 6.441089 -1.997960 -4.378615 ESP Fit Center 2918 is at 5.293628 -1.690499 -4.378615 ESP Fit Center 2919 is at 4.986166 -1.997960 -4.378615 ESP Fit Center 2920 is at 4.873628 -2.417960 -4.378615 ESP Fit Center 2921 is at 4.986166 -2.837960 -4.378615 ESP Fit Center 2922 is at 5.293628 -3.145421 -4.378615 ESP Fit Center 2923 is at 5.713628 -3.257960 -4.378615 ESP Fit Center 2924 is at 6.133628 -3.145421 -4.378615 ESP Fit Center 2925 is at 6.441089 -2.837960 -4.378615 ESP Fit Center 2926 is at 6.148444 -2.417960 -4.546447 ESP Fit Center 2927 is at 5.931036 -2.041398 -4.546447 ESP Fit Center 2928 is at 5.496220 -2.041398 -4.546447 ESP Fit Center 2929 is at 5.278812 -2.417960 -4.546447 ESP Fit Center 2930 is at 5.496220 -2.794522 -4.546447 ESP Fit Center 2931 is at 5.931036 -2.794522 -4.546447 ESP Fit Center 2932 is at 5.713628 -2.417960 -4.603692 ESP Fit Center 2933 is at 8.574086 -1.221065 -2.185453 ESP Fit Center 2934 is at 8.356678 -2.032443 -2.185453 ESP Fit Center 2935 is at 8.518792 -1.641065 -2.185453 ESP Fit Center 2936 is at 8.631331 -1.221065 -2.620269 ESP Fit Center 2937 is at 8.578551 -0.803266 -2.620269 ESP Fit Center 2938 is at 8.423526 -0.411719 -2.620269 ESP Fit Center 2939 is at 8.175998 -0.071026 -2.620269 ESP Fit Center 2940 is at 7.851520 0.197405 -2.620269 ESP Fit Center 2941 is at 7.470479 0.376709 -2.620269 ESP Fit Center 2942 is at 7.056819 0.455619 -2.620269 ESP Fit Center 2943 is at 7.851520 -2.639536 -2.620269 ESP Fit Center 2944 is at 8.175998 -2.371105 -2.620269 ESP Fit Center 2945 is at 8.423526 -2.030412 -2.620269 ESP Fit Center 2946 is at 8.578551 -1.638864 -2.620269 ESP Fit Center 2947 is at 8.574086 -1.221065 -3.055085 ESP Fit Center 2948 is at 8.518792 -0.801065 -3.055085 ESP Fit Center 2949 is at 8.356678 -0.409688 -3.055085 ESP Fit Center 2950 is at 8.098792 -0.073604 -3.055085 ESP Fit Center 2951 is at 7.762708 0.184282 -3.055085 ESP Fit Center 2952 is at 7.371331 0.346396 -3.055085 ESP Fit Center 2953 is at 6.951331 0.401690 -3.055085 ESP Fit Center 2954 is at 7.762708 -2.626413 -3.055085 ESP Fit Center 2955 is at 8.098792 -2.368527 -3.055085 ESP Fit Center 2956 is at 8.356678 -2.032443 -3.055085 ESP Fit Center 2957 is at 8.518792 -1.641065 -3.055085 ESP Fit Center 2958 is at 8.406253 -1.221065 -3.460269 ESP Fit Center 2959 is at 8.341615 -0.792219 -3.460269 ESP Fit Center 2960 is at 8.153444 -0.401478 -3.460269 ESP Fit Center 2961 is at 7.858460 -0.083561 -3.460269 ESP Fit Center 2962 is at 7.482874 0.133284 -3.460269 ESP Fit Center 2963 is at 7.060057 0.229789 -3.460269 ESP Fit Center 2964 is at 6.627580 0.197379 -3.460269 ESP Fit Center 2965 is at 7.482874 -2.575415 -3.460269 ESP Fit Center 2966 is at 7.858460 -2.358570 -3.460269 ESP Fit Center 2967 is at 8.153444 -2.040653 -3.460269 ESP Fit Center 2968 is at 8.341615 -1.649911 -3.460269 ESP Fit Center 2969 is at 8.139270 -1.221065 -3.808208 ESP Fit Center 2970 is at 8.059051 -0.791932 -3.808208 ESP Fit Center 2971 is at 7.829229 -0.420756 -3.808208 ESP Fit Center 2972 is at 7.480841 -0.157666 -3.808208 ESP Fit Center 2973 is at 7.060940 -0.038194 -3.808208 ESP Fit Center 2974 is at 6.626236 -0.078475 -3.808208 ESP Fit Center 2975 is at 7.480841 -2.284465 -3.808208 ESP Fit Center 2976 is at 7.829229 -2.021375 -3.808208 ESP Fit Center 2977 is at 8.059051 -1.650199 -3.808208 ESP Fit Center 2978 is at 7.791331 -1.221065 -4.075191 ESP Fit Center 2979 is at 7.678792 -0.801065 -4.075191 ESP Fit Center 2980 is at 7.371331 -0.493604 -4.075191 ESP Fit Center 2981 is at 6.951331 -0.381065 -4.075191 ESP Fit Center 2982 is at 6.531331 -0.493604 -4.075191 ESP Fit Center 2983 is at 7.371331 -1.948527 -4.075191 ESP Fit Center 2984 is at 7.678792 -1.641065 -4.075191 ESP Fit Center 2985 is at 7.386147 -1.221065 -4.243024 ESP Fit Center 2986 is at 7.168739 -0.844504 -4.243024 ESP Fit Center 2987 is at 6.733923 -0.844504 -4.243024 ESP Fit Center 2988 is at 7.168739 -1.597627 -4.243024 ESP Fit Center 2989 is at 6.951331 -1.221065 -4.300269 ESP Fit Center 2990 is at 5.789735 0.606484 -1.784929 ESP Fit Center 2991 is at 5.366919 0.702989 -1.784929 ESP Fit Center 2992 is at 4.934441 0.670580 -1.784929 ESP Fit Center 2993 is at 3.819520 -0.531020 -1.784929 ESP Fit Center 2994 is at 3.819520 -0.964710 -1.784929 ESP Fit Center 2995 is at 6.069570 0.657482 -2.190113 ESP Fit Center 2996 is at 5.678192 0.819596 -2.190113 ESP Fit Center 2997 is at 5.258192 0.874890 -2.190113 ESP Fit Center 2998 is at 4.838192 0.819596 -2.190113 ESP Fit Center 2999 is at 4.446815 0.657482 -2.190113 ESP Fit Center 3000 is at 4.110731 0.399596 -2.190113 ESP Fit Center 3001 is at 3.852845 0.063513 -2.190113 ESP Fit Center 3002 is at 3.690731 -0.327865 -2.190113 ESP Fit Center 3003 is at 3.635437 -0.747865 -2.190113 ESP Fit Center 3004 is at 3.690731 -1.167865 -2.190113 ESP Fit Center 3005 is at 3.852845 -1.559243 -2.190113 ESP Fit Center 3006 is at 6.158381 0.670606 -2.624929 ESP Fit Center 3007 is at 5.777341 0.849910 -2.624929 ESP Fit Center 3008 is at 5.363680 0.928820 -2.624929 ESP Fit Center 3009 is at 4.943392 0.902378 -2.624929 ESP Fit Center 3010 is at 4.542883 0.772245 -2.624929 ESP Fit Center 3011 is at 4.187320 0.546597 -2.624929 ESP Fit Center 3012 is at 3.899044 0.239614 -2.624929 ESP Fit Center 3013 is at 3.696168 -0.129416 -2.624929 ESP Fit Center 3014 is at 3.591440 -0.537305 -2.624929 ESP Fit Center 3015 is at 3.591440 -0.958425 -2.624929 ESP Fit Center 3016 is at 3.696168 -1.366314 -2.624929 ESP Fit Center 3017 is at 6.405654 0.399596 -3.059745 ESP Fit Center 3018 is at 6.069570 0.657482 -3.059745 ESP Fit Center 3019 is at 5.678192 0.819596 -3.059745 ESP Fit Center 3020 is at 5.258192 0.874890 -3.059745 ESP Fit Center 3021 is at 4.838192 0.819596 -3.059745 ESP Fit Center 3022 is at 4.446815 0.657482 -3.059745 ESP Fit Center 3023 is at 4.110731 0.399596 -3.059745 ESP Fit Center 3024 is at 3.852845 0.063513 -3.059745 ESP Fit Center 3025 is at 3.690731 -0.327865 -3.059745 ESP Fit Center 3026 is at 3.635437 -0.747865 -3.059745 ESP Fit Center 3027 is at 3.690731 -1.167865 -3.059745 ESP Fit Center 3028 is at 3.852845 -1.559243 -3.059745 ESP Fit Center 3029 is at 6.165322 0.389639 -3.464929 ESP Fit Center 3030 is at 5.789735 0.606484 -3.464929 ESP Fit Center 3031 is at 5.366919 0.702989 -3.464929 ESP Fit Center 3032 is at 4.934441 0.670580 -3.464929 ESP Fit Center 3033 is at 4.530731 0.512135 -3.464929 ESP Fit Center 3034 is at 4.191658 0.241734 -3.464929 ESP Fit Center 3035 is at 3.947352 -0.116598 -3.464929 ESP Fit Center 3036 is at 3.819520 -0.531020 -3.464929 ESP Fit Center 3037 is at 3.819520 -0.964710 -3.464929 ESP Fit Center 3038 is at 3.947352 -1.379132 -3.464929 ESP Fit Center 3039 is at 6.136090 0.052445 -3.812869 ESP Fit Center 3040 is at 5.787702 0.315535 -3.812869 ESP Fit Center 3041 is at 5.367801 0.435007 -3.812869 ESP Fit Center 3042 is at 4.933097 0.394726 -3.812869 ESP Fit Center 3043 is at 4.542299 0.200131 -3.812869 ESP Fit Center 3044 is at 4.248186 -0.122495 -3.812869 ESP Fit Center 3045 is at 4.090480 -0.529582 -3.812869 ESP Fit Center 3046 is at 4.090480 -0.966148 -3.812869 ESP Fit Center 3047 is at 4.248186 -1.373234 -3.812869 ESP Fit Center 3048 is at 5.985654 -0.327865 -4.079852 ESP Fit Center 3049 is at 5.678192 -0.020404 -4.079852 ESP Fit Center 3050 is at 5.258192 0.092135 -4.079852 ESP Fit Center 3051 is at 4.838192 -0.020404 -4.079852 ESP Fit Center 3052 is at 4.530731 -0.327865 -4.079852 ESP Fit Center 3053 is at 4.418192 -0.747865 -4.079852 ESP Fit Center 3054 is at 4.530731 -1.167865 -4.079852 ESP Fit Center 3055 is at 5.475600 -0.371303 -4.247685 ESP Fit Center 3056 is at 5.040784 -0.371303 -4.247685 ESP Fit Center 3057 is at 4.823376 -0.747865 -4.247685 ESP Fit Center 3058 is at 5.040784 -1.124427 -4.247685 ESP Fit Center 3059 is at 5.258192 -0.747865 -4.304929 ESP Fit Center 3060 is at -5.931535 1.786668 3.605932 ESP Fit Center 3061 is at -6.250788 1.518783 3.605932 ESP Fit Center 3062 is at -3.899544 -0.759016 2.727471 ESP Fit Center 3063 is at -5.069264 3.034431 2.784210 ESP Fit Center 3064 is at -4.713855 3.088747 2.488393 ESP Fit Center 3065 is at -5.024352 3.381687 2.488393 ESP Fit Center 3066 is at -5.394037 3.595124 2.488393 ESP Fit Center 3067 is at -4.416308 3.094336 2.145703 ESP Fit Center 3068 is at -4.690242 3.413431 2.145703 ESP Fit Center 3069 is at -5.022801 3.670852 2.145703 ESP Fit Center 3070 is at -5.400372 3.856059 2.145703 ESP Fit Center 3071 is at -6.014923 4.159686 1.766551 ESP Fit Center 3072 is at -8.286141 1.271597 1.766551 ESP Fit Center 3073 is at -6.228272 4.268136 1.362459 ESP Fit Center 3074 is at -8.476256 1.695112 1.362459 ESP Fit Center 3075 is at -8.400596 1.278189 1.362459 ESP Fit Center 3076 is at -6.538988 4.270516 0.945703 ESP Fit Center 3077 is at -6.943081 4.162240 0.945703 ESP Fit Center 3078 is at -8.485771 2.323733 0.945703 ESP Fit Center 3079 is at -8.522232 1.906978 0.945703 ESP Fit Center 3080 is at -6.648169 4.211258 0.528947 ESP Fit Center 3081 is at -7.051162 4.080317 0.528947 ESP Fit Center 3082 is at -7.424299 3.879524 0.528947 ESP Fit Center 3083 is at -7.755586 3.615331 0.528947 ESP Fit Center 3084 is at -8.034375 3.296231 0.528947 ESP Fit Center 3085 is at -8.251707 2.932479 0.528947 ESP Fit Center 3086 is at -6.859856 4.038203 0.124855 ESP Fit Center 3087 is at -7.249864 3.860092 0.124855 ESP Fit Center 3088 is at -7.599115 3.611391 0.124855 ESP Fit Center 3089 is at -7.894988 3.301088 0.124855 ESP Fit Center 3090 is at -7.037574 3.773029 -0.254297 ESP Fit Center 3091 is at -7.394471 3.550574 -0.254297 ESP Fit Center 3092 is at -7.699282 3.260830 -0.254297 ESP Fit Center 3093 is at -6.649522 3.668248 -0.596987 ESP Fit Center 3094 is at -7.041486 3.499171 -0.596987 ESP Fit Center 3095 is at -6.638848 3.360595 -0.892804 ESP Fit Center 3096 is at -6.330610 3.088747 -1.132758 ESP Fit Center 3097 is at -5.301384 1.906978 -1.309559 ESP Fit Center 3098 is at -6.122232 2.727826 -1.309559 ESP Fit Center 3099 is at -5.411357 1.496554 -1.309559 ESP Fit Center 3100 is at -5.705477 1.906978 -1.417836 ESP Fit Center 3101 is at -5.913855 2.267899 -1.417836 ESP Fit Center 3102 is at -6.106521 -0.203834 4.389908 ESP Fit Center 3103 is 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ESP Fit Center 3140 is at -6.321285 1.289884 3.805288 ESP Fit Center 3141 is at -6.733415 1.168872 3.805288 ESP Fit Center 3142 is at -7.094757 0.936651 3.805288 ESP Fit Center 3143 is at -7.376038 0.612035 3.805288 ESP Fit Center 3144 is at -7.554471 0.221323 3.805288 ESP Fit Center 3145 is at -7.615599 -0.203834 3.805288 ESP Fit Center 3146 is at -7.554471 -0.628990 3.805288 ESP Fit Center 3147 is at -7.376038 -1.019703 3.805288 ESP Fit Center 3148 is at -7.094757 -1.344319 3.805288 ESP Fit Center 3149 is at -6.733415 -1.576540 3.805288 ESP Fit Center 3150 is at -6.321285 -1.697552 3.805288 ESP Fit Center 3151 is at -5.891757 -1.697552 3.805288 ESP Fit Center 3152 is at -5.479627 -1.576540 3.805288 ESP Fit Center 3153 is at -5.118285 -1.344319 3.805288 ESP Fit Center 3154 is at -4.837003 -1.019703 3.805288 ESP Fit Center 3155 is at -4.658571 -0.628990 3.805288 ESP Fit Center 3156 is at -6.619198 1.508629 3.499809 ESP Fit Center 3157 is at -7.000300 1.344237 3.499809 ESP Fit Center 3158 is at -7.333218 1.096389 3.499809 ESP Fit Center 3159 is at -7.600004 0.778446 3.499809 ESP Fit Center 3160 is at -7.786276 0.407547 3.499809 ESP Fit Center 3161 is at -7.881993 0.003689 3.499809 ESP Fit Center 3162 is at -7.881993 -0.411357 3.499809 ESP Fit Center 3163 is at -7.786276 -0.815215 3.499809 ESP Fit Center 3164 is at -7.600004 -1.186113 3.499809 ESP Fit Center 3165 is at -7.333218 -1.504057 3.499809 ESP Fit Center 3166 is at -7.000300 -1.751905 3.499809 ESP Fit Center 3167 is at -6.619198 -1.916296 3.499809 ESP Fit Center 3168 is at -6.210458 -1.988368 3.499809 ESP Fit Center 3169 is at -5.796114 -1.964235 3.499809 ESP Fit Center 3170 is at -5.398505 -1.845199 3.499809 ESP Fit Center 3171 is at -5.039065 -1.637676 3.499809 ESP Fit Center 3172 is at -4.737171 -1.352854 3.499809 ESP Fit Center 3173 is at -4.509100 -1.006089 3.499809 ESP Fit Center 3174 is at -4.367146 -0.616073 3.499809 ESP Fit Center 3175 is at -7.448239 1.286295 3.148362 ESP Fit Center 3176 is at 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-1.400804 2.762913 ESP Fit Center 3195 is at -4.116032 -1.028321 2.762913 ESP Fit Center 3196 is at -4.812736 -2.020700 2.356589 ESP Fit Center 3197 is at -4.492272 -1.743017 2.356589 ESP Fit Center 3198 is at -4.230151 -1.409703 2.356589 ESP Fit Center 3199 is at -1.028043 -2.527489 0.084349 ESP Fit Center 3200 is at -0.682216 -2.266332 0.084349 ESP Fit Center 3201 is at -1.338897 -2.965623 -0.164757 ESP Fit Center 3202 is at -0.926767 -2.844611 -0.164757 ESP Fit Center 3203 is at -0.565425 -2.612390 -0.164757 ESP Fit Center 3204 is at -0.284144 -2.287774 -0.164757 ESP Fit Center 3205 is at -1.657598 -3.256439 -0.470236 ESP Fit Center 3206 is at -1.243255 -3.232306 -0.470236 ESP Fit Center 3207 is at -0.845645 -3.113270 -0.470236 ESP Fit Center 3208 is at -0.486205 -2.905747 -0.470236 ESP Fit Center 3209 is at -0.184312 -2.620925 -0.470236 ESP Fit Center 3210 is at 0.043760 -2.274160 -0.470236 ESP Fit Center 3211 is at -2.173291 -3.378931 -0.821683 ESP Fit Center 3212 is at -1.763258 -3.466086 -0.821683 ESP Fit Center 3213 is at -1.344064 -3.466086 -0.821683 ESP Fit Center 3214 is at -0.934031 -3.378931 -0.821683 ESP Fit Center 3215 is at -0.551078 -3.208429 -0.821683 ESP Fit Center 3216 is at -0.211943 -2.962033 -0.821683 ESP Fit Center 3217 is at 0.068552 -2.650512 -0.821683 ESP Fit Center 3218 is at 0.278149 -2.287479 -0.821683 ESP Fit Center 3219 is at 0.407687 -1.888802 -0.821683 ESP Fit Center 3220 is at -1.973981 -3.584996 -1.207132 ESP Fit Center 3221 is at -1.553661 -3.626394 -1.207132 ESP Fit Center 3222 is at -1.133341 -3.584996 -1.207132 ESP Fit Center 3223 is at -0.729174 -3.462393 -1.207132 ESP Fit Center 3224 is at -0.356691 -3.263297 -1.207132 ESP Fit Center 3225 is at -0.030207 -2.995359 -1.207132 ESP Fit Center 3226 is at 0.237732 -2.668875 -1.207132 ESP Fit Center 3227 is at 0.436828 -2.296392 -1.207132 ESP Fit Center 3228 is at 0.559431 -1.892225 -1.207132 ESP Fit Center 3229 is at 0.676784 -1.471905 -1.613456 ESP Fit Center 3230 is at 0.636477 -1.049790 -1.613456 ESP Fit Center 3231 is at -2.283168 -3.579677 -1.613456 ESP Fit Center 3232 is at -1.871086 -3.679647 -1.613456 ESP Fit Center 3233 is at -1.447532 -3.699823 -1.613456 ESP Fit Center 3234 is at -1.027814 -3.639477 -1.613456 ESP Fit Center 3235 is at -0.627101 -3.500789 -1.613456 ESP Fit Center 3236 is at -0.259876 -3.288771 -1.613456 ESP Fit Center 3237 is at 0.060588 -3.011088 -1.613456 ESP Fit Center 3238 is at 0.322708 -2.677774 -1.613456 ESP Fit Center 3239 is at 0.517012 -2.300877 -1.613456 ESP Fit Center 3240 is at 0.636477 -1.894019 -1.613456 ESP Fit Center 3241 is at 0.676784 -1.471905 -2.026818 ESP Fit Center 3242 is at 0.636477 -1.049790 -2.026818 ESP Fit Center 3243 is at 0.517012 -0.642932 -2.026818 ESP Fit Center 3244 is at -2.283168 -3.579677 -2.026818 ESP Fit Center 3245 is at -1.871086 -3.679647 -2.026818 ESP Fit Center 3246 is at -1.447532 -3.699823 -2.026818 ESP Fit Center 3247 is at -1.027814 -3.639477 -2.026818 ESP Fit Center 3248 is at -0.627101 -3.500789 -2.026818 ESP Fit Center 3249 is at -0.259876 -3.288771 -2.026818 ESP Fit Center 3250 is at 0.060588 -3.011088 -2.026818 ESP Fit Center 3251 is at 0.322708 -2.677774 -2.026818 ESP Fit Center 3252 is at 0.517012 -2.300877 -2.026818 ESP Fit Center 3253 is at 0.636477 -1.894019 -2.026818 ESP Fit Center 3254 is at 0.600828 -1.471905 -2.433142 ESP Fit Center 3255 is at 0.559431 -1.051585 -2.433142 ESP Fit Center 3256 is at 0.436828 -0.647417 -2.433142 ESP Fit Center 3257 is at 0.237732 -0.274935 -2.433142 ESP Fit Center 3258 is at -2.378148 -3.462393 -2.433142 ESP Fit Center 3259 is at -1.973981 -3.584996 -2.433142 ESP Fit Center 3260 is at -1.553661 -3.626394 -2.433142 ESP Fit Center 3261 is at -1.133341 -3.584996 -2.433142 ESP Fit Center 3262 is at -0.729174 -3.462393 -2.433142 ESP Fit Center 3263 is at -0.356691 -3.263297 -2.433142 ESP Fit Center 3264 is at -0.030207 -2.995359 -2.433142 ESP Fit Center 3265 is at 0.237732 -2.668875 -2.433142 ESP Fit Center 3266 is at 0.436828 -2.296392 -2.433142 ESP Fit Center 3267 is at 0.559431 -1.892225 -2.433142 ESP Fit Center 3268 is at 0.451505 -1.471905 -2.818591 ESP Fit Center 3269 is at 0.407687 -1.055007 -2.818591 ESP Fit Center 3270 is at 0.278149 -0.656330 -2.818591 ESP Fit Center 3271 is at 0.068552 -0.293298 -2.818591 ESP Fit Center 3272 is at -0.211943 0.018224 -2.818591 ESP Fit Center 3273 is at -2.556244 -3.208429 -2.818591 ESP Fit Center 3274 is at -2.173291 -3.378931 -2.818591 ESP Fit Center 3275 is at -1.763258 -3.466086 -2.818591 ESP Fit Center 3276 is at -1.344064 -3.466086 -2.818591 ESP Fit Center 3277 is at -0.934031 -3.378931 -2.818591 ESP Fit Center 3278 is at -0.551078 -3.208429 -2.818591 ESP Fit Center 3279 is at -0.211943 -2.962033 -2.818591 ESP Fit Center 3280 is at 0.068552 -2.650512 -2.818591 ESP Fit Center 3281 is at 0.278149 -2.287479 -2.818591 ESP Fit Center 3282 is at 0.407687 -1.888802 -2.818591 ESP Fit Center 3283 is at 0.233898 -1.471905 -3.170039 ESP Fit Center 3284 is at 0.185714 -1.059665 -3.170039 ESP Fit Center 3285 is at 0.043760 -0.669650 -3.170039 ESP Fit Center 3286 is at -0.184312 -0.322884 -3.170039 ESP Fit Center 3287 is at -0.486205 -0.038063 -3.170039 ESP Fit Center 3288 is at -0.845645 0.169460 -3.170039 ESP Fit Center 3289 is at -1.243255 0.288497 -3.170039 ESP Fit Center 3290 is at -1.657598 0.312630 -3.170039 ESP Fit Center 3291 is at -2.066339 0.240558 -3.170039 ESP Fit Center 3292 is at -2.780358 -2.772128 -3.170039 ESP Fit Center 3293 is at -2.447440 -3.019976 -3.170039 ESP Fit Center 3294 is at -2.066339 -3.184367 -3.170039 ESP Fit Center 3295 is at -1.657598 -3.256439 -3.170039 ESP Fit Center 3296 is at -1.243255 -3.232306 -3.170039 ESP Fit Center 3297 is at -0.845645 -3.113270 -3.170039 ESP Fit Center 3298 is at -0.486205 -2.905747 -3.170039 ESP Fit Center 3299 is at -0.184312 -2.620925 -3.170039 ESP Fit Center 3300 is at 0.043760 -2.274160 -3.170039 ESP Fit Center 3301 is at 0.185714 -1.884144 -3.170039 ESP Fit Center 3302 is at -0.044583 -1.471905 -3.475517 ESP Fit Center 3303 is at -0.105711 -1.046748 -3.475517 ESP Fit Center 3304 is at -0.284144 -0.656035 -3.475517 ESP Fit Center 3305 is at -0.565425 -0.331420 -3.475517 ESP Fit Center 3306 is at -0.926767 -0.099199 -3.475517 ESP Fit Center 3307 is at -1.338897 0.021813 -3.475517 ESP Fit Center 3308 is at -1.768425 0.021813 -3.475517 ESP Fit Center 3309 is at -2.180555 -0.099199 -3.475517 ESP Fit Center 3310 is at -2.541897 -0.331420 -3.475517 ESP Fit Center 3311 is at -3.062739 -1.471905 -3.475517 ESP Fit Center 3312 is at -3.001611 -1.897061 -3.475517 ESP Fit Center 3313 is at -2.823178 -2.287774 -3.475517 ESP Fit Center 3314 is at -2.541897 -2.612390 -3.475517 ESP Fit Center 3315 is at -2.180555 -2.844611 -3.475517 ESP Fit Center 3316 is at -1.768425 -2.965623 -3.475517 ESP Fit Center 3317 is at -1.338897 -2.965623 -3.475517 ESP Fit Center 3318 is at -0.926767 -2.844611 -3.475517 ESP Fit Center 3319 is at -0.565425 -2.612390 -3.475517 ESP Fit Center 3320 is at 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3338 is at -0.454082 -1.897884 -3.724624 ESP Fit Center 3339 is at -0.744480 -1.471905 -3.908875 ESP Fit Center 3340 is at -0.852889 -1.067314 -3.908875 ESP Fit Center 3341 is at -1.149070 -0.771133 -3.908875 ESP Fit Center 3342 is at -1.553661 -0.662723 -3.908875 ESP Fit Center 3343 is at -1.958252 -0.771133 -3.908875 ESP Fit Center 3344 is at -2.254433 -1.067314 -3.908875 ESP Fit Center 3345 is at -2.362842 -1.471905 -3.908875 ESP Fit Center 3346 is at -2.254433 -1.876495 -3.908875 ESP Fit Center 3347 is at -1.958252 -2.172676 -3.908875 ESP Fit Center 3348 is at -1.553661 -2.281086 -3.908875 ESP Fit Center 3349 is at -1.149070 -2.172676 -3.908875 ESP Fit Center 3350 is at -0.852889 -1.876495 -3.908875 ESP Fit Center 3351 is at -1.142062 -1.471905 -4.021997 ESP Fit Center 3352 is at -1.347861 -1.115450 -4.021997 ESP Fit Center 3353 is at -1.759460 -1.115450 -4.021997 ESP Fit Center 3354 is at -1.965260 -1.471905 -4.021997 ESP Fit Center 3355 is at -1.759460 -1.828360 -4.021997 ESP Fit Center 3356 is at -1.347861 -1.828360 -4.021997 ESP Fit Center 3357 is at -1.553661 -1.471905 -4.060137 ESP Fit Center 3358 is at -2.423854 -1.832000 1.105397 ESP Fit Center 3359 is at -2.215476 -2.192920 0.928595 ESP Fit Center 3360 is at -1.823854 -2.050382 0.928595 ESP Fit Center 3361 is at -1.504601 -1.782496 0.928595 ESP Fit Center 3362 is at -2.109985 -2.521575 0.688641 ESP Fit Center 3363 is at -1.714116 -2.380883 0.688641 ESP Fit Center 3364 is at -1.370886 -2.138605 0.688641 ESP Fit Center 3365 is at -2.104601 -2.821727 0.392825 ESP Fit Center 3366 is at -1.695659 -2.699298 0.392825 ESP Fit Center 3367 is at -1.325974 -2.485860 0.392825 ESP Fit Center 3368 is at -1.015476 -2.192920 0.392825 ESP Fit Center 3369 is at -2.109117 -3.065644 0.050134 ESP Fit Center 3370 is at -1.701994 -2.960232 0.050134 ESP Fit Center 3371 is at -1.324423 -2.775025 0.050134 ESP Fit Center 3372 is at -1.892156 -3.202841 -0.329017 ESP Fit Center 3373 is at -2.106589 -3.353299 -0.733110 ESP Fit Center 3374 is at -3.696093 0.632445 -2.349866 ESP Fit Center 3375 is at -3.343108 0.581042 -2.692556 ESP Fit Center 3376 is at -3.685514 0.326130 -2.692556 ESP Fit Center 3377 is at -2.940470 0.442466 -2.988372 ESP Fit Center 3378 is at -3.313493 0.249180 -2.988372 ESP Fit Center 3379 is at -3.620536 -0.037578 -2.988372 ESP Fit Center 3380 is at -2.215476 0.170618 -3.228327 ESP Fit Center 3381 is at -2.632232 0.170618 -3.228327 ESP Fit Center 3382 is at -3.023854 0.028079 -3.228327 ESP Fit Center 3383 is at -3.343108 -0.239806 -3.228327 ESP Fit Center 3384 is at -2.834278 -0.300276 -3.405128 ESP Fit Center 3385 is at -3.134730 -0.600727 -3.405128 ESP Fit Center 3386 is at -3.244703 -1.011151 -3.405128 ESP Fit Center 3387 is at -1.818876 -0.576566 1.873812 ESP Fit Center 3388 is at -2.020923 -1.047459 1.697011 ESP Fit Center 3389 is at -2.334577 -1.404784 1.457057 ESP Fit Center 3390 is at -1.915431 -1.376114 1.457057 ESP Fit Center 3391 is at -2.756590 -1.626960 1.161240 ESP Fit Center 3392 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Center 3521 is at -3.597763 3.131772 -0.678518 ESP Fit Center 3522 is at -3.959106 2.899552 -0.678518 ESP Fit Center 3523 is at -3.681501 2.700095 -0.927624 ESP Fit Center 3524 is at -3.830705 -0.927211 2.573829 ESP Fit Center 3525 is at -3.511452 -0.659325 2.573829 ESP Fit Center 3526 is at -3.303074 -0.298404 2.573829 ESP Fit Center 3527 is at -4.116836 -1.398404 2.333875 ESP Fit Center 3528 is at -3.720967 -1.257712 2.333875 ESP Fit Center 3529 is at -3.377737 -1.015434 2.333875 ESP Fit Center 3530 is at -3.112601 -0.689537 2.333875 ESP Fit Center 3531 is at -4.111452 -1.698556 2.038058 ESP Fit Center 3532 is at -3.702510 -1.576127 2.038058 ESP Fit Center 3533 is at -3.332825 -1.362689 2.038058 ESP Fit Center 3534 is at -3.022327 -1.069749 2.038058 ESP Fit Center 3535 is at -3.331274 -1.651854 1.695368 ESP Fit Center 3536 is at -2.998714 -1.394434 1.695368 ESP Fit Center 3537 is at -4.947321 1.565637 -1.343139 ESP Fit Center 3538 is at -5.320344 1.372351 -1.343139 ESP Fit Center 3539 is at -5.627388 1.085593 -1.343139 ESP Fit Center 3540 is at -4.639083 1.293789 -1.583093 ESP Fit Center 3541 is at -5.030705 1.151250 -1.583093 ESP Fit Center 3542 is at -4.430705 0.932868 -1.759894 ESP Fit Center 3543 is at -4.092162 -2.049463 1.799757 ESP Fit Center 3544 is at -3.982424 -2.379965 1.559803 ESP Fit Center 3545 is at -3.639194 -2.137686 1.559803 ESP Fit Center 3546 is at -3.374058 -1.811790 1.559803 ESP Fit Center 3547 is at -3.963967 -2.698379 1.263986 ESP Fit Center 3548 is at -3.594282 -2.484942 1.263986 ESP Fit Center 3549 is at -3.283784 -2.192002 1.263986 ESP Fit Center 3550 is at -3.049213 -1.835353 1.263986 ESP Fit Center 3551 is at -3.970302 -2.959314 0.921296 ESP Fit Center 3552 is at -5.607504 0.855819 -1.478704 ESP Fit Center 3553 is at -4.372909 0.800343 -1.821394 ESP Fit Center 3554 is at -4.799062 0.825163 -1.821394 ESP Fit Center 3555 is at -5.219452 0.751037 -1.821394 ESP Fit Center 3556 is at -5.611416 0.581961 -1.821394 ESP Fit Center 3557 is at 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1.838906 3.993431 ESP Fit Center 3630 is at -5.366559 1.533986 3.993431 ESP Fit Center 3631 is at -5.478168 1.117458 3.993431 ESP Fit Center 3632 is at -4.645111 0.284401 3.993431 ESP Fit Center 3633 is at -4.228583 0.396009 3.993431 ESP Fit Center 3634 is at -3.923663 0.700929 3.993431 ESP Fit Center 3635 is at -3.448011 1.117458 3.764687 ESP Fit Center 3636 is at -3.520205 1.526890 3.764687 ESP Fit Center 3637 is at -3.728079 1.886939 3.764687 ESP Fit Center 3638 is at -4.046561 2.154177 3.764687 ESP Fit Center 3639 is at -4.437237 2.296371 3.764687 ESP Fit Center 3640 is at -4.852985 2.296371 3.764687 ESP Fit Center 3641 is at -5.243661 2.154177 3.764687 ESP Fit Center 3642 is at -5.562143 1.886939 3.764687 ESP Fit Center 3643 is at -5.770017 1.526890 3.764687 ESP Fit Center 3644 is at -4.437237 -0.061456 3.764687 ESP Fit Center 3645 is at -4.046561 0.080738 3.764687 ESP Fit Center 3646 is at -3.728079 0.347976 3.764687 ESP Fit Center 3647 is at -3.520205 0.708025 3.764687 ESP Fit Center 3648 is at -3.143995 1.117458 3.460671 ESP Fit Center 3649 is at -3.204800 1.540371 3.460671 ESP Fit Center 3650 is at -3.382291 1.929022 3.460671 ESP Fit Center 3651 is at -3.662089 2.251926 3.460671 ESP Fit Center 3652 is at -4.021525 2.482921 3.460671 ESP Fit Center 3653 is at -4.431480 2.603295 3.460671 ESP Fit Center 3654 is at -4.858742 2.603295 3.460671 ESP Fit Center 3655 is at -5.268697 2.482921 3.460671 ESP Fit Center 3656 is at -5.628133 2.251926 3.460671 ESP Fit Center 3657 is at -4.021525 -0.248006 3.460671 ESP Fit Center 3658 is at -3.662089 -0.017010 3.460671 ESP Fit Center 3659 is at -3.382291 0.305893 3.460671 ESP Fit Center 3660 is at -3.204800 0.694544 3.460671 ESP Fit Center 3661 is at -3.662438 2.541105 3.096627 ESP Fit Center 3662 is at -4.031694 2.734905 3.096627 ESP Fit Center 3663 is at -4.436599 2.834705 3.096627 ESP Fit Center 3664 is at -4.853623 2.834705 3.096627 ESP Fit Center 3665 is at -5.258528 2.734905 3.096627 ESP Fit Center 3666 is at 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1.378078 ESP Fit Center 3685 is at -6.060396 4.267475 1.378078 ESP Fit Center 3686 is at -3.983498 3.817114 0.972261 ESP Fit Center 3687 is at -4.279892 4.113508 0.972261 ESP Fit Center 3688 is at -4.634808 4.336517 0.972261 ESP Fit Center 3689 is at -5.030450 4.474958 0.972261 ESP Fit Center 3690 is at -5.446979 4.521889 0.972261 ESP Fit Center 3691 is at -5.863507 4.474958 0.972261 ESP Fit Center 3692 is at -6.259149 4.336517 0.972261 ESP Fit Center 3693 is at -3.918480 3.811962 0.545021 ESP Fit Center 3694 is at -4.203997 4.113379 0.545021 ESP Fit Center 3695 is at -4.547635 4.346371 0.545021 ESP Fit Center 3696 is at -4.933324 4.500044 0.545021 ESP Fit Center 3697 is at -5.343032 4.567212 0.545021 ESP Fit Center 3698 is at -5.757600 4.544735 0.545021 ESP Fit Center 3699 is at -6.157644 4.433663 0.545021 ESP Fit Center 3700 is at -6.524458 4.239191 0.545021 ESP Fit Center 3701 is at -3.983498 3.817114 0.117781 ESP Fit Center 3702 is at -4.279892 4.113508 0.117781 ESP Fit Center 3703 is at -4.634808 4.336517 0.117781 ESP Fit Center 3704 is at -5.030450 4.474958 0.117781 ESP Fit Center 3705 is at -5.446979 4.521889 0.117781 ESP Fit Center 3706 is at -5.863507 4.474958 0.117781 ESP Fit Center 3707 is at -6.259149 4.336517 0.117781 ESP Fit Center 3708 is at -6.614065 4.113508 0.117781 ESP Fit Center 3709 is at -3.915264 3.453934 -0.288036 ESP Fit Center 3710 is at -4.152160 3.797137 -0.288036 ESP Fit Center 3711 is at -4.464306 4.073675 -0.288036 ESP Fit Center 3712 is at -4.833562 4.267475 -0.288036 ESP Fit Center 3713 is at -5.238467 4.367275 -0.288036 ESP Fit Center 3714 is at -5.655490 4.367275 -0.288036 ESP Fit Center 3715 is at -6.060396 4.267475 -0.288036 ESP Fit Center 3716 is at -6.429651 4.073675 -0.288036 ESP Fit Center 3717 is at -4.006668 3.072941 -0.652080 ESP Fit Center 3718 is at -4.184159 3.461593 -0.652080 ESP Fit Center 3719 is at -4.463957 3.784496 -0.652080 ESP Fit Center 3720 is at -4.823392 4.015491 -0.652080 ESP Fit Center 3721 is at -5.233348 4.135865 -0.652080 ESP Fit Center 3722 is at -5.660610 4.135865 -0.652080 ESP Fit Center 3723 is at -6.070565 4.015491 -0.652080 ESP Fit Center 3724 is at -6.430001 3.784496 -0.652080 ESP Fit Center 3725 is at -4.249878 2.650028 -0.956096 ESP Fit Center 3726 is at -4.322072 3.059460 -0.956096 ESP Fit Center 3727 is at -4.529947 3.419509 -0.956096 ESP Fit Center 3728 is at -4.848429 3.686747 -0.956096 ESP Fit Center 3729 is at -5.239104 3.828942 -0.956096 ESP Fit Center 3730 is at -5.654853 3.828942 -0.956096 ESP Fit Center 3731 is at -6.045529 3.686747 -0.956096 ESP Fit Center 3732 is at -6.364011 3.419509 -0.956096 ESP Fit Center 3733 is at -4.613922 2.650028 -1.184839 ESP Fit Center 3734 is at -4.725530 3.066556 -1.184839 ESP Fit Center 3735 is at -5.030450 3.371476 -1.184839 ESP Fit Center 3736 is at -5.446979 3.483085 -1.184839 ESP Fit Center 3737 is at -5.863507 3.371476 -1.184839 ESP Fit Center 3738 is at -6.168427 3.066556 -1.184839 ESP Fit Center 3739 is at -4.725530 2.233499 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Center 3758 is at -7.424444 2.782158 3.468784 ESP Fit Center 3759 is at -7.536052 2.365630 3.468784 ESP Fit Center 3760 is at -7.424444 1.949102 3.468784 ESP Fit Center 3761 is at -7.119524 1.644182 3.468784 ESP Fit Center 3762 is at -6.702995 1.532573 3.468784 ESP Fit Center 3763 is at -5.578089 2.775063 3.240040 ESP Fit Center 3764 is at -5.785963 3.135111 3.240040 ESP Fit Center 3765 is at -6.104445 3.402349 3.240040 ESP Fit Center 3766 is at -6.495121 3.544544 3.240040 ESP Fit Center 3767 is at -6.910870 3.544544 3.240040 ESP Fit Center 3768 is at -7.301546 3.402349 3.240040 ESP Fit Center 3769 is at -7.620027 3.135111 3.240040 ESP Fit Center 3770 is at -7.827902 2.775063 3.240040 ESP Fit Center 3771 is at -7.900096 2.365630 3.240040 ESP Fit Center 3772 is at -7.827902 1.956198 3.240040 ESP Fit Center 3773 is at -7.620027 1.596149 3.240040 ESP Fit Center 3774 is at -5.440176 3.177195 2.936024 ESP Fit Center 3775 is at -5.719973 3.500098 2.936024 ESP Fit Center 3776 is at -6.079409 3.731094 2.936024 ESP Fit Center 3777 is at -6.489364 3.851467 2.936024 ESP Fit Center 3778 is at -6.916626 3.851467 2.936024 ESP Fit Center 3779 is at -7.326582 3.731094 2.936024 ESP Fit Center 3780 is at -7.686018 3.500098 2.936024 ESP Fit Center 3781 is at -7.965815 3.177195 2.936024 ESP Fit Center 3782 is at -8.143306 2.788543 2.936024 ESP Fit Center 3783 is at -8.204112 2.365630 2.936024 ESP Fit Center 3784 is at -8.143306 1.942717 2.936024 ESP Fit Center 3785 is at -7.965815 1.554065 2.936024 ESP Fit Center 3786 is at -7.686018 1.231162 2.936024 ESP Fit Center 3787 is at -5.720323 3.789277 2.571981 ESP Fit Center 3788 is at -6.089578 3.983077 2.571981 ESP Fit Center 3789 is at -6.494484 4.082878 2.571981 ESP Fit Center 3790 is at -6.911507 4.082878 2.571981 ESP Fit Center 3791 is at -7.316412 3.983077 2.571981 ESP Fit Center 3792 is at -7.685668 3.789277 2.571981 ESP Fit Center 3793 is at -7.997814 3.512740 2.571981 ESP Fit Center 3794 is at -8.234710 3.169536 2.571981 ESP Fit Center 3795 is at -8.382589 2.779613 2.571981 ESP Fit Center 3796 is at -8.432856 2.365630 2.571981 ESP Fit Center 3797 is at -8.382589 1.951647 2.571981 ESP Fit Center 3798 is at -8.234710 1.561724 2.571981 ESP Fit Center 3799 is at -5.890825 4.052119 2.166164 ESP Fit Center 3800 is at -6.286467 4.190560 2.166164 ESP Fit Center 3801 is at -6.702995 4.237492 2.166164 ESP Fit Center 3802 is at -7.119524 4.190560 2.166164 ESP Fit Center 3803 is at -7.515166 4.052119 2.166164 ESP Fit Center 3804 is at -7.870082 3.829110 2.166164 ESP Fit Center 3805 is at -8.166476 3.532717 2.166164 ESP Fit Center 3806 is at -8.389484 3.177800 2.166164 ESP Fit Center 3807 is at -8.527925 2.782158 2.166164 ESP Fit Center 3808 is at -8.574857 2.365630 2.166164 ESP Fit Center 3809 is at -8.527925 1.949102 2.166164 ESP Fit Center 3810 is at -8.389484 1.553460 2.166164 ESP Fit Center 3811 is at -6.189341 4.215646 1.738924 ESP Fit Center 3812 is at -6.599049 4.282814 1.738924 ESP Fit Center 3813 is at -7.013617 4.260337 1.738924 ESP Fit Center 3814 is at -7.413661 4.149265 1.738924 ESP Fit Center 3815 is at -7.780474 3.954793 1.738924 ESP Fit Center 3816 is at -8.096907 3.686013 1.738924 ESP Fit Center 3817 is at -8.348161 3.355493 1.738924 ESP Fit Center 3818 is at -8.522489 2.978689 1.738924 ESP Fit Center 3819 is at -8.611740 2.573219 1.738924 ESP Fit Center 3820 is at -8.611740 2.158042 1.738924 ESP Fit Center 3821 is at -8.522489 1.752571 1.738924 ESP Fit Center 3822 is at -8.348161 1.375767 1.738924 ESP Fit Center 3823 is at -6.702995 4.237492 1.311684 ESP Fit Center 3824 is at -7.119524 4.190560 1.311684 ESP Fit Center 3825 is at -7.515166 4.052119 1.311684 ESP Fit Center 3826 is at -7.870082 3.829110 1.311684 ESP Fit Center 3827 is at -8.166476 3.532717 1.311684 ESP Fit Center 3828 is at -8.389484 3.177800 1.311684 ESP Fit Center 3829 is at -8.527925 2.782158 1.311684 ESP Fit Center 3830 is at -8.574857 2.365630 1.311684 ESP Fit Center 3831 is at -8.527925 1.949102 1.311684 ESP Fit Center 3832 is at -7.685668 3.789277 0.905867 ESP Fit Center 3833 is at -7.997814 3.512740 0.905867 ESP Fit Center 3834 is at -8.234710 3.169536 0.905867 ESP Fit Center 3835 is at -8.382589 2.779613 0.905867 ESP Fit Center 3836 is at -0.643963 2.599266 1.081963 ESP Fit Center 3837 is at 0.445161 -0.393079 -2.003418 ESP Fit Center 3838 is at 0.354888 -0.012867 -2.299234 ESP Fit Center 3839 is at -8.144069 -2.873325 -0.292263 ESP Fit Center 3840 is at -5.857230 -0.491556 -2.370724 ESP Fit Center 3841 is at -4.601298 -3.773299 -0.479758 ESP Fit Center 3842 is at -4.191342 -3.893673 -0.479758 ESP Fit Center 3843 is at -3.764080 -3.893673 -0.479758 ESP Fit Center 3844 is at -4.591128 -4.025283 -0.843801 ESP Fit Center 3845 is at -4.186223 -4.125083 -0.843801 ESP Fit Center 3846 is at -3.769200 -4.125083 -0.843801 ESP Fit Center 3847 is at -3.364294 -4.025283 -0.843801 ESP Fit Center 3848 is at -2.995039 -3.831483 -0.843801 ESP Fit Center 3849 is at -4.789882 -4.094325 -1.249618 ESP Fit Center 3850 is at -4.394240 -4.232766 -1.249618 ESP Fit Center 3851 is at -3.977711 -4.279697 -1.249618 ESP Fit Center 3852 is at -3.561183 -4.232766 -1.249618 ESP Fit Center 3853 is at -3.165541 -4.094325 -1.249618 ESP Fit Center 3854 is at -2.810625 -3.871316 -1.249618 ESP Fit Center 3855 is at -4.688376 -4.191471 -1.676858 ESP Fit Center 3856 is at -4.288333 -4.302542 -1.676858 ESP Fit Center 3857 is at -3.873765 -4.325020 -1.676858 ESP Fit Center 3858 is at -3.464057 -4.257852 -1.676858 ESP Fit Center 3859 is at -3.078367 -4.104179 -1.676858 ESP Fit Center 3860 is at -2.734730 -3.871187 -1.676858 ESP Fit Center 3861 is at -2.449213 -3.569770 -1.676858 ESP Fit Center 3862 is at -4.789882 -4.094325 -2.104098 ESP Fit Center 3863 is at -4.394240 -4.232766 -2.104098 ESP Fit Center 3864 is at -3.977711 -4.279697 -2.104098 ESP Fit Center 3865 is at -3.561183 -4.232766 -2.104098 ESP Fit Center 3866 is at -3.165541 -4.094325 -2.104098 ESP Fit Center 3867 is at -2.810625 -3.871316 -2.104098 ESP Fit Center 3868 is at -2.514231 -3.574922 -2.104098 ESP Fit Center 3869 is at -4.960384 -3.831483 -2.509915 ESP Fit Center 3870 is at -4.591128 -4.025283 -2.509915 ESP Fit Center 3871 is at -4.186223 -4.125083 -2.509915 ESP Fit Center 3872 is at -3.769200 -4.125083 -2.509915 ESP Fit Center 3873 is at -3.364294 -4.025283 -2.509915 ESP Fit Center 3874 is at -2.995039 -3.831483 -2.509915 ESP Fit Center 3875 is at -2.682892 -3.554945 -2.509915 ESP Fit Center 3876 is at -4.960733 -3.542304 -2.873959 ESP Fit Center 3877 is at -4.601298 -3.773299 -2.873959 ESP Fit Center 3878 is at -4.191342 -3.893673 -2.873959 ESP Fit Center 3879 is at -3.764080 -3.893673 -2.873959 ESP Fit Center 3880 is at -3.354125 -3.773299 -2.873959 ESP Fit Center 3881 is at -2.994689 -3.542304 -2.873959 ESP Fit Center 3882 is at -2.714892 -3.219400 -2.873959 ESP Fit Center 3883 is at -4.894743 -3.177317 -3.177975 ESP Fit Center 3884 is at -4.576261 -3.444555 -3.177975 ESP Fit Center 3885 is at -4.185586 -3.586749 -3.177975 ESP Fit Center 3886 is at -3.769837 -3.586749 -3.177975 ESP Fit Center 3887 is at -3.379161 -3.444555 -3.177975 ESP Fit Center 3888 is at -3.060679 -3.177317 -3.177975 ESP Fit Center 3889 is at -2.852805 -2.817268 -3.177975 ESP Fit Center 3890 is at -3.144654 -2.407836 -3.406718 ESP Fit Center 3891 is at -3.256263 -1.991307 -3.406718 ESP Fit Center 3892 is at -4.394240 -1.686387 -3.406718 ESP Fit Center 3893 is at -4.699160 -1.991307 -3.406718 ESP Fit Center 3894 is at -4.810768 -2.407836 -3.406718 ESP Fit Center 3895 is at -4.699160 -2.824364 -3.406718 ESP Fit Center 3896 is at -4.394240 -3.129284 -3.406718 ESP Fit Center 3897 is at -3.977711 -3.240892 -3.406718 ESP Fit Center 3898 is at -3.561183 -3.129284 -3.406718 ESP Fit Center 3899 is at -3.256263 -2.824364 -3.406718 ESP Fit Center 3900 is at -3.550471 -2.407836 -3.548720 ESP Fit Center 3901 is at -3.764091 -2.037835 -3.548720 ESP Fit Center 3902 is at -4.191331 -2.037835 -3.548720 ESP Fit Center 3903 is at -4.404951 -2.407836 -3.548720 ESP Fit Center 3904 is at -4.191331 -2.777836 -3.548720 ESP Fit Center 3905 is at -3.764091 -2.777836 -3.548720 ESP Fit Center 3906 is at -3.977711 -2.407836 -3.596858 ESP Fit Center 3907 is at -8.524773 1.583525 0.994247 ESP Fit Center 3908 is at -8.474506 1.169543 0.994247 ESP Fit Center 3909 is at -8.481401 2.395696 0.588431 ESP Fit Center 3910 is at -8.619842 2.000054 0.588431 ESP Fit Center 3911 is at -8.666774 1.583525 0.588431 ESP Fit Center 3912 is at -8.619842 1.166997 0.588431 ESP Fit Center 3913 is at -8.481401 0.771355 0.588431 ESP Fit Center 3914 is at -8.188824 2.903908 0.161191 ESP Fit Center 3915 is at -8.440078 2.573389 0.161191 ESP Fit Center 3916 is at -8.614406 2.196584 0.161191 ESP Fit Center 3917 is at -8.703657 1.791114 0.161191 ESP Fit Center 3918 is at -8.703657 1.375937 0.161191 ESP Fit Center 3919 is at -8.614406 0.970466 0.161191 ESP Fit Center 3920 is at -7.961999 3.047006 -0.266049 ESP Fit Center 3921 is at -8.258393 2.750612 -0.266049 ESP Fit Center 3922 is at -8.481401 2.395696 -0.266049 ESP Fit Center 3923 is at -8.619842 2.000054 -0.266049 ESP Fit Center 3924 is at -8.666774 1.583525 -0.266049 ESP Fit Center 3925 is at -8.619842 1.166997 -0.266049 ESP Fit Center 3926 is at -7.408329 3.200973 -0.671866 ESP Fit Center 3927 is at -7.777585 3.007172 -0.671866 ESP Fit Center 3928 is at -8.089731 2.730635 -0.671866 ESP Fit Center 3929 is at -8.326627 2.387431 -0.671866 ESP Fit Center 3930 is at -8.474506 1.997508 -0.671866 ESP Fit Center 3931 is at -8.524773 1.583525 -0.671866 ESP Fit Center 3932 is at -8.474506 1.169543 -0.671866 ESP Fit Center 3933 is at -7.008543 3.069362 -1.035910 ESP Fit Center 3934 is at -7.418499 2.948989 -1.035910 ESP Fit Center 3935 is at -7.777934 2.717993 -1.035910 ESP Fit Center 3936 is at -8.057732 2.395090 -1.035910 ESP Fit Center 3937 is at -8.235223 2.006439 -1.035910 ESP Fit Center 3938 is at -8.296029 1.583525 -1.035910 ESP Fit Center 3939 is at -8.235223 1.160612 -1.035910 ESP Fit Center 3940 is at -6.587038 2.762439 -1.339926 ESP Fit Center 3941 is at -7.002787 2.762439 -1.339926 ESP Fit Center 3942 is at -7.393462 2.620245 -1.339926 ESP Fit Center 3943 is at -7.711944 2.353007 -1.339926 ESP Fit Center 3944 is at -7.919819 1.992958 -1.339926 ESP Fit Center 3945 is at -7.992013 1.583525 -1.339926 ESP Fit Center 3946 is at -7.919819 1.174093 -1.339926 ESP Fit Center 3947 is at -5.877880 0.814044 -1.339926 ESP Fit Center 3948 is at -5.670006 1.174093 -1.339926 ESP Fit Center 3949 is at -5.961855 1.583525 -1.568670 ESP Fit Center 3950 is at -6.073464 2.000054 -1.568670 ESP Fit Center 3951 is at -6.378384 2.304974 -1.568670 ESP Fit Center 3952 is at -6.794912 2.416582 -1.568670 ESP Fit Center 3953 is at -7.211441 2.304974 -1.568670 ESP Fit Center 3954 is at -7.516361 2.000054 -1.568670 ESP Fit Center 3955 is at -7.627969 1.583525 -1.568670 ESP Fit Center 3956 is at -7.516361 1.166997 -1.568670 ESP Fit Center 3957 is at -6.378384 0.862077 -1.568670 ESP Fit Center 3958 is at -6.073464 1.166997 -1.568670 ESP Fit Center 3959 is at -6.367672 1.583525 -1.710671 ESP Fit Center 3960 is at -6.581292 1.953526 -1.710671 ESP Fit Center 3961 is at -7.008532 1.953526 -1.710671 ESP Fit Center 3962 is at -7.222152 1.583525 -1.710671 ESP Fit Center 3963 is at -7.008532 1.213524 -1.710671 ESP Fit Center 3964 is at -6.581292 1.213524 -1.710671 ESP Fit Center 3965 is at -6.794912 1.583525 -1.758809 ESP Fit Center 3966 is at -7.904863 0.561287 3.306353 ESP Fit Center 3967 is at -8.112737 0.201238 3.306353 ESP Fit Center 3968 is at -8.184931 -0.208195 3.306353 ESP Fit Center 3969 is at -8.112737 -0.617627 3.306353 ESP Fit Center 3970 is at -7.904863 -0.977676 3.306353 ESP Fit Center 3971 is at -7.970853 0.926273 3.002337 ESP Fit Center 3972 is at -8.250650 0.603370 3.002337 ESP Fit Center 3973 is at -8.428141 0.214719 3.002337 ESP Fit Center 3974 is at -8.488947 -0.208195 3.002337 ESP Fit Center 3975 is at -8.428141 -0.631108 3.002337 ESP Fit Center 3976 is at 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ESP Fit Center 4212 is at -7.742510 -3.982550 0.301257 ESP Fit Center 4213 is at -7.421481 -4.246012 0.301257 ESP Fit Center 4214 is at -7.055221 -4.441782 0.301257 ESP Fit Center 4215 is at -6.657805 -4.562337 0.301257 ESP Fit Center 4216 is at -6.244507 -4.603043 0.301257 ESP Fit Center 4217 is at -5.831209 -4.562337 0.301257 ESP Fit Center 4218 is at -5.433794 -4.441782 0.301257 ESP Fit Center 4219 is at -5.067534 -4.246012 0.301257 ESP Fit Center 4220 is at -4.746504 -3.982550 0.301257 ESP Fit Center 4221 is at -4.483042 -3.661520 0.301257 ESP Fit Center 4222 is at -8.196479 -2.899451 -0.103944 ESP Fit Center 4223 is at -8.067560 -3.296222 -0.103944 ESP Fit Center 4224 is at -7.858965 -3.657519 -0.103944 ESP Fit Center 4225 is at -7.579811 -3.967552 -0.103944 ESP Fit Center 4226 is at -7.242297 -4.212770 -0.103944 ESP Fit Center 4227 is at -6.861175 -4.382456 -0.103944 ESP Fit Center 4228 is at -6.453102 -4.469195 -0.103944 ESP Fit Center 4229 is at -6.035912 -4.469195 -0.103944 ESP Fit Center 4230 is at -5.627839 -4.382456 -0.103944 ESP Fit Center 4231 is at -5.246717 -4.212770 -0.103944 ESP Fit Center 4232 is at -4.909204 -3.967552 -0.103944 ESP Fit Center 4233 is at -4.630049 -3.657519 -0.103944 ESP Fit Center 4234 is at -8.035624 -3.199662 -0.561892 ESP Fit Center 4235 is at -7.827029 -3.560959 -0.561892 ESP Fit Center 4236 is at -7.547875 -3.870991 -0.561892 ESP Fit Center 4237 is at -7.210361 -4.116209 -0.561892 ESP Fit Center 4238 is at -6.829239 -4.285896 -0.561892 ESP Fit Center 4239 is at -6.421166 -4.372634 -0.561892 ESP Fit Center 4240 is at -6.003976 -4.372634 -0.561892 ESP Fit Center 4241 is at -5.595903 -4.285896 -0.561892 ESP Fit Center 4242 is at -5.214781 -4.116209 -0.561892 ESP Fit Center 4243 is at -4.877268 -3.870991 -0.561892 ESP Fit Center 4244 is at -8.331067 -2.387986 -0.967093 ESP Fit Center 4245 is at -8.290361 -2.801285 -0.967093 ESP Fit Center 4246 is at -8.169806 -3.198700 -0.967093 ESP Fit Center 4247 is at -7.974036 -3.564960 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Center 4319 is at -7.397354 -1.424094 -2.915839 ESP Fit Center 4320 is at -7.613474 -1.779488 -2.915839 ESP Fit Center 4321 is at -7.725696 -2.180012 -2.915839 ESP Fit Center 4322 is at -7.725696 -2.595961 -2.915839 ESP Fit Center 4323 is at -7.613474 -2.996485 -2.915839 ESP Fit Center 4324 is at -7.397354 -3.351879 -2.915839 ESP Fit Center 4325 is at -7.093364 -3.635786 -2.915839 ESP Fit Center 4326 is at -6.724050 -3.827149 -2.915839 ESP Fit Center 4327 is at -6.316801 -3.911777 -2.915839 ESP Fit Center 4328 is at -5.901822 -3.883391 -2.915839 ESP Fit Center 4329 is at -5.509890 -3.744099 -2.915839 ESP Fit Center 4330 is at -5.170073 -3.504229 -2.915839 ESP Fit Center 4331 is at -5.293293 -1.616621 -3.184462 ESP Fit Center 4332 is at -5.612555 -1.348729 -3.184462 ESP Fit Center 4333 is at -6.004188 -1.206186 -3.184462 ESP Fit Center 4334 is at -6.420954 -1.206186 -3.184462 ESP Fit Center 4335 is at -6.812587 -1.348729 -3.184462 ESP Fit Center 4336 is at -7.131849 -1.616621 -3.184462 ESP Fit Center 4337 is at -7.340232 -1.977551 -3.184462 ESP Fit Center 4338 is at -7.412603 -2.387986 -3.184462 ESP Fit Center 4339 is at -7.340232 -2.798422 -3.184462 ESP Fit Center 4340 is at -7.131849 -3.159352 -3.184462 ESP Fit Center 4341 is at -6.812587 -3.427244 -3.184462 ESP Fit Center 4342 is at -6.420954 -3.569787 -3.184462 ESP Fit Center 4343 is at -6.004188 -3.569787 -3.184462 ESP Fit Center 4344 is at -5.612555 -3.427244 -3.184462 ESP Fit Center 4345 is at -5.293293 -3.159352 -3.184462 ESP Fit Center 4346 is at -5.385975 -2.387986 -3.384068 ESP Fit Center 4347 is at -5.496718 -1.974688 -3.384068 ESP Fit Center 4348 is at -5.799273 -1.672133 -3.384068 ESP Fit Center 4349 is at -6.212571 -1.561390 -3.384068 ESP Fit Center 4350 is at -6.625869 -1.672133 -3.384068 ESP Fit Center 4351 is at -6.928424 -1.974688 -3.384068 ESP Fit Center 4352 is at -7.039167 -2.387986 -3.384068 ESP Fit Center 4353 is at -6.928424 -2.801285 -3.384068 ESP Fit Center 4354 is at -6.625869 -3.103840 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ESP Fit Center 4373 is at -0.802194 1.122038 2.346353 ESP Fit Center 4374 is at -1.010572 0.761117 2.346353 ESP Fit Center 4375 is at -1.082941 0.350693 2.346353 ESP Fit Center 4376 is at 0.011782 1.889787 2.106398 ESP Fit Center 4377 is at -0.399556 1.804310 2.106398 ESP Fit Center 4378 is at -0.772580 1.611025 2.106398 ESP Fit Center 4379 is at -1.079623 1.324266 2.106398 ESP Fit Center 4380 is at -1.411262 0.560756 2.106398 ESP Fit Center 4381 is at -1.411262 0.140630 2.106398 ESP Fit Center 4382 is at 0.010160 2.186089 1.810582 ESP Fit Center 4383 is at -0.410230 2.111963 1.810582 ESP Fit Center 4384 is at -0.802194 1.942887 1.810582 ESP Fit Center 4385 is at -0.403912 2.362804 1.467892 ESP Fit Center 4386 is at -0.798283 2.216745 1.467892 ESP Fit Center 4387 is at -0.203898 2.583000 1.088740 ESP Fit Center 4388 is at 1.317059 -1.727768 0.267892 ESP Fit Center 4389 is at 0.847433 -1.897166 -0.148864 ESP Fit Center 4390 is at 1.237066 -1.730628 -0.148864 ESP Fit Center 4391 is at 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2.003732 ESP Fit Center 4410 is at 0.475269 2.221299 2.003732 ESP Fit Center 4411 is at 1.684162 2.771543 1.707915 ESP Fit Center 4412 is at 1.258009 2.796364 1.707915 ESP Fit Center 4413 is at 0.837619 2.722238 1.707915 ESP Fit Center 4414 is at 0.445655 2.553161 1.707915 ESP Fit Center 4415 is at 0.103249 2.298249 1.707915 ESP Fit Center 4416 is at 0.449566 2.827019 1.365225 ESP Fit Center 4417 is at 0.092670 2.604564 1.365225 ESP Fit Center 4418 is at 1.679645 -1.093525 -1.034775 ESP Fit Center 4419 is at 2.086769 -0.988114 -1.034775 ESP Fit Center 4420 is at 1.684162 -0.849608 -1.377465 ESP Fit Center 4421 is at 2.093104 -0.727179 -1.377465 ESP Fit Center 4422 is at 1.259632 -0.578126 -1.673282 ESP Fit Center 4423 is at 1.678778 -0.549456 -1.673282 ESP Fit Center 4424 is at 2.074646 -0.408764 -1.673282 ESP Fit Center 4425 is at 2.417877 -0.166486 -1.673282 ESP Fit Center 4426 is at 1.156531 -0.220802 -1.913236 ESP Fit Center 4427 is at 1.573286 -0.220802 -1.913236 ESP Fit Center 4428 is at 1.964908 -0.078263 -1.913236 ESP Fit Center 4429 is at 1.272375 3.248072 1.409910 ESP Fit Center 4430 is at 0.880753 3.105533 1.409910 ESP Fit Center 4431 is at 0.964137 3.519919 1.169955 ESP Fit Center 4432 is at 0.591114 3.326634 1.169955 ESP Fit Center 4433 is at 0.284071 3.039876 1.169955 ESP Fit Center 4434 is at 0.953463 3.827573 0.874139 ESP Fit Center 4435 is at 0.561499 3.658496 0.874139 ESP Fit Center 4436 is at 0.219093 3.403584 0.874139 ESP Fit Center 4437 is at 2.580184 0.302429 -1.868551 ESP Fit Center 4438 is at 0.953463 0.305032 -2.211242 ESP Fit Center 4439 is at 1.373853 0.230906 -2.211242 ESP Fit Center 4440 is at 1.800006 0.255727 -2.211242 ESP Fit Center 4441 is at 2.208948 0.378156 -2.211242 ESP Fit Center 4442 is at 2.578633 0.591594 -2.211242 ESP Fit Center 4443 is at 1.375476 0.527209 -2.507058 ESP Fit Center 4444 is at 1.794622 0.555879 -2.507058 ESP Fit Center 4445 is at 2.190491 0.696571 -2.507058 ESP Fit Center 4446 is at 1.689131 0.884533 -2.747012 ESP Fit Center 4447 is at 2.080753 1.027072 -2.747012 ESP Fit Center 4448 is at 1.891177 1.355427 -2.923814 ESP Fit Center 4449 is at -0.009110 3.244456 0.857230 ESP Fit Center 4450 is at -0.309561 2.944004 0.857230 ESP Fit Center 4451 is at 0.192936 3.715350 0.680428 ESP Fit Center 4452 is at -0.198686 3.572811 0.680428 ESP Fit Center 4453 is at -0.517939 3.304925 0.680428 ESP Fit Center 4454 is at 0.296037 4.072674 0.440474 ESP Fit Center 4455 is at -0.115301 3.987197 0.440474 ESP Fit Center 4456 is at -0.488325 3.793912 0.440474 ESP Fit Center 4457 is at 0.720567 4.344156 0.144658 ESP Fit Center 4458 is at 0.294414 4.368977 0.144658 ESP Fit Center 4459 is at -0.125976 4.294850 0.144658 ESP Fit Center 4460 is at -0.517939 4.125774 0.144658 ESP Fit Center 4461 is at -0.860346 3.870862 0.144658 ESP Fit Center 4462 is at 0.716051 4.588073 -0.198033 ESP Fit Center 4463 is at 0.296042 4.609374 -0.198033 ESP Fit Center 4464 is at -0.119657 4.545691 -0.198033 ESP Fit Center 4465 is at -0.514028 4.399632 -0.198033 ESP Fit Center 4466 is at -0.870924 4.177177 -0.198033 ESP Fit Center 4467 is at 0.508624 4.786288 -0.577184 ESP Fit Center 4468 is at 0.080357 4.765887 -0.577184 ESP Fit Center 4469 is at -0.336310 4.664805 -0.577184 ESP Fit Center 4470 is at -0.726317 4.486695 -0.577184 ESP Fit Center 4471 is at -1.075569 4.237994 -0.577184 ESP Fit Center 4472 is at -0.527616 4.706920 -0.981277 ESP Fit Center 4473 is at -0.900752 4.506126 -0.981277 ESP Fit Center 4474 is at -1.232039 4.241934 -0.981277 ESP Fit Center 4475 is at -1.141376 4.372087 -1.398033 ESP Fit Center 4476 is at 0.716051 0.479087 -2.598033 ESP Fit Center 4477 is at 1.123174 0.584499 -2.598033 ESP Fit Center 4478 is at 0.720567 0.723005 -2.940723 ESP Fit Center 4479 is at 1.129509 0.845434 -2.940723 ESP Fit Center 4480 is at 1.499194 1.058871 -2.940723 ESP Fit Center 4481 is at 1.809692 1.351811 -2.940723 ESP Fit Center 4482 is at 0.296037 0.994486 -3.236539 ESP Fit Center 4483 is at 0.715184 1.023157 -3.236539 ESP Fit Center 4484 is at 1.111052 1.163848 -3.236539 ESP Fit Center 4485 is at 1.454282 1.406127 -3.236539 ESP Fit Center 4486 is at 1.719419 1.732023 -3.236539 ESP Fit Center 4487 is at 1.886797 2.117367 -3.236539 ESP Fit Center 4488 is at 1.601314 2.533580 -3.476494 ESP Fit Center 4489 is at 0.192936 1.351811 -3.476494 ESP Fit Center 4490 is at 0.609692 1.351811 -3.476494 ESP Fit Center 4491 is at 1.001314 1.494350 -3.476494 ESP Fit Center 4492 is at 1.320567 1.762235 -3.476494 ESP Fit Center 4493 is at 1.528945 2.123156 -3.476494 ESP Fit Center 4494 is at 1.222162 2.533580 -3.653295 ESP Fit Center 4495 is at -0.419534 2.533580 -3.653295 ESP Fit Center 4496 is at -0.309561 2.123156 -3.653295 ESP Fit Center 4497 is at -0.009110 1.822705 -3.653295 ESP Fit Center 4498 is at 0.401314 1.712732 -3.653295 ESP Fit Center 4499 is at 0.811738 1.822705 -3.653295 ESP Fit Center 4500 is at 1.112190 2.123156 -3.653295 ESP Fit Center 4501 is at 0.818070 2.533580 -3.761571 ESP Fit Center 4502 is at -0.015442 2.533580 -3.761571 ESP Fit Center 4503 is at 0.192936 2.172659 -3.761571 ESP Fit Center 4504 is at 0.609692 2.172659 -3.761571 ESP Fit Center 4505 is at 0.401314 2.533580 -3.798033 ESP Fit Center 4506 is at -0.592804 3.059803 0.785996 ESP Fit Center 4507 is at -1.009559 3.059803 0.785996 ESP Fit Center 4508 is at -0.906459 3.417128 0.546042 ESP Fit Center 4509 is at -1.317797 3.331651 0.546042 ESP Fit Center 4510 is at -0.908081 3.713430 0.250225 ESP Fit Center 4511 is at -1.328471 3.639304 0.250225 ESP Fit Center 4512 is at -1.720435 3.470228 0.250225 ESP Fit Center 4513 is at -1.322153 3.890145 -0.092465 ESP Fit Center 4514 is at -1.716524 3.744086 -0.092465 ESP Fit Center 4515 is at -2.073420 3.521631 -0.092465 ESP Fit Center 4516 is at -1.538806 4.009259 -0.471617 ESP Fit Center 4517 is at -1.327118 4.182314 -0.875709 ESP Fit Center 4518 is at 0.298249 0.114160 -2.492465 ESP Fit Center 4519 is at 0.630809 0.371581 -2.492465 ESP Fit Center 4520 is at -0.072986 0.189888 -2.835155 ESP Fit Center 4521 is at 0.296698 0.403325 -2.835155 ESP Fit Center 4522 is at -1.317797 0.424417 -3.130972 ESP Fit Center 4523 is at -0.906459 0.338940 -3.130972 ESP Fit Center 4524 is at -0.487312 0.367611 -3.130972 ESP Fit Center 4525 is at -0.091444 0.508302 -3.130972 ESP Fit Center 4526 is at 0.251786 0.750581 -3.130972 ESP Fit Center 4527 is at -1.009559 0.696265 -3.370926 ESP Fit Center 4528 is at -0.592804 0.696265 -3.370926 ESP Fit Center 4529 is at -0.201182 0.838804 -3.370926 ESP Fit Center 4530 is at 0.118072 1.106689 -3.370926 ESP Fit Center 4531 is at -0.801182 1.057186 -3.547727 ESP Fit Center 4532 is at -0.390757 1.167159 -3.547727 ESP Fit Center 4533 is at -0.090306 1.467610 -3.547727 ESP Fit Center 4534 is at -0.384426 1.878034 -3.656004 ESP Fit Center 4535 is at -0.592804 1.517113 -3.656004 ESP Fit Center 4536 is at 0.004957 -0.484313 2.851336 ESP Fit Center 4537 is at -0.208663 -0.114312 2.803198 ESP Fit Center 4538 is at -0.422283 -0.484313 2.803198 ESP Fit Center 4539 is at -0.208663 -0.854314 2.803198 ESP Fit Center 4540 is at 0.218577 -0.854314 2.803198 ESP Fit Center 4541 is at -0.411571 0.237135 2.661197 ESP Fit Center 4542 is at -0.716491 -0.067785 2.661197 ESP Fit Center 4543 is at -0.828100 -0.484313 2.661197 ESP Fit Center 4544 is at -0.716491 -0.900842 2.661197 ESP Fit Center 4545 is at -0.411571 -1.205762 2.661197 ESP Fit Center 4546 is at 0.004957 -1.317370 2.661197 ESP Fit Center 4547 is at -1.119949 -0.074881 2.432453 ESP Fit Center 4548 is at -1.192143 -0.484313 2.432453 ESP Fit Center 4549 is at -1.119949 -0.893746 2.432453 ESP Fit Center 4550 is at -0.912075 -1.253795 2.432453 ESP Fit Center 4551 is at -0.593593 -1.521033 2.432453 ESP Fit Center 4552 is at -0.202917 -1.663227 2.432453 ESP Fit Center 4553 is at 0.212831 -1.663227 2.432453 ESP Fit Center 4554 is at -1.435354 -0.061400 2.128437 ESP Fit Center 4555 is at -1.496159 -0.484313 2.128437 ESP Fit Center 4556 is at -1.435354 -0.907227 2.128437 ESP Fit Center 4557 is at -1.257862 -1.295878 2.128437 ESP Fit Center 4558 is at -0.978065 -1.618781 2.128437 ESP Fit Center 4559 is at -0.618629 -1.849777 2.128437 ESP Fit Center 4560 is at -0.208674 -1.970150 2.128437 ESP Fit Center 4561 is at 0.218588 -1.970150 2.128437 ESP Fit Center 4562 is at 0.628543 -1.849777 2.128437 ESP Fit Center 4563 is at -1.674637 -0.898296 1.764393 ESP Fit Center 4564 is at -1.526758 -1.288219 1.764393 ESP Fit Center 4565 is at -1.289862 -1.631423 1.764393 ESP Fit Center 4566 is at -0.977716 -1.907960 1.764393 ESP Fit Center 4567 is at -0.608460 -2.101761 1.764393 ESP Fit Center 4568 is at -0.203555 -2.201561 1.764393 ESP Fit Center 4569 is at 0.213469 -2.201561 1.764393 ESP Fit Center 4570 is at 0.618374 -2.101761 1.764393 ESP Fit Center 4571 is at 0.987630 -1.907960 1.764393 ESP Fit Center 4572 is at -1.458523 -1.651400 1.358577 ESP Fit Center 4573 is at -1.162130 -1.947794 1.358577 ESP Fit Center 4574 is at -0.807213 -2.170802 1.358577 ESP Fit Center 4575 is at -0.411571 -2.309243 1.358577 ESP Fit Center 4576 is at 0.004957 -2.356175 1.358577 ESP Fit Center 4577 is at 0.421485 -2.309243 1.358577 ESP Fit Center 4578 is at 0.817127 -2.170802 1.358577 ESP Fit Center 4579 is at 1.172044 -1.947794 1.358577 ESP Fit Center 4580 is at -1.388954 -1.804696 0.931336 ESP Fit Center 4581 is at -1.072522 -2.073476 0.931336 ESP Fit Center 4582 is at -0.705708 -2.267948 0.931336 ESP Fit Center 4583 is at -0.305664 -2.379020 0.931336 ESP Fit Center 4584 is at 0.108904 -2.401497 0.931336 ESP Fit Center 4585 is at 0.518611 -2.334329 0.931336 ESP Fit Center 4586 is at 0.904301 -2.180656 0.931336 ESP Fit Center 4587 is at 1.247939 -1.947664 0.931336 ESP Fit Center 4588 is at -0.807213 -2.170802 0.504096 ESP Fit Center 4589 is at -0.411571 -2.309243 0.504096 ESP Fit Center 4590 is at 0.004957 -2.356175 0.504096 ESP Fit Center 4591 is at 0.421485 -2.309243 0.504096 ESP Fit Center 4592 is at 0.817127 -2.170802 0.504096 ESP Fit Center 4593 is at 1.172044 -1.947794 0.504096 ESP Fit Center 4594 is at -0.203555 -2.201561 0.098280 ESP Fit Center 4595 is at 0.213469 -2.201561 0.098280 ESP Fit Center 4596 is at 0.618374 -2.101761 0.098280 ESP Fit Center 4597 is at 0.987630 -1.907960 0.098280 ESP Fit Center 4598 is at 3.537378 1.819158 2.569628 ESP Fit Center 4599 is at 3.167693 2.032596 2.569628 ESP Fit Center 4600 is at 2.758751 2.155025 2.569628 ESP Fit Center 4601 is at 3.538929 2.108323 2.226938 ESP Fit Center 4602 is at 3.161358 2.293530 2.226938 ESP Fit Center 4603 is at 2.754235 2.398942 2.226938 ESP Fit Center 4604 is at 2.334226 2.420243 2.226938 ESP Fit Center 4605 is at 1.918526 2.356560 2.226938 ESP Fit Center 4606 is at 1.524156 2.210501 2.226938 ESP Fit Center 4607 is at 3.747678 2.181532 1.847786 ESP Fit Center 4608 is at 3.376368 2.395908 1.847786 ESP Fit Center 4609 is at 2.118541 2.576756 1.847786 ESP Fit Center 4610 is at 1.618649 -1.910813 1.026938 ESP Fit Center 4611 is at 2.022742 -2.019089 1.026938 ESP Fit Center 4612 is at 2.439498 -2.055551 1.026938 ESP Fit Center 4613 is at 1.510568 -1.828890 0.610182 ESP Fit Center 4614 is at 1.913561 -1.959831 0.610182 ESP Fit Center 4615 is at 2.333458 -2.016709 0.610182 ESP Fit Center 4616 is at 1.701874 -1.786775 0.206089 ESP Fit Center 4617 is at 2.118541 -1.887858 0.206089 ESP Fit Center 4618 is at 1.918526 -1.667661 -0.173062 ESP Fit Center 4619 is at 1.912208 -1.416821 -0.515752 ESP Fit Center 4620 is at 2.964174 2.970689 1.908770 ESP Fit Center 4621 is at 3.389676 2.970689 1.875282 ESP Fit Center 4622 is at 3.176925 3.339184 1.875282 ESP Fit Center 4623 is at 2.751423 3.339184 1.875282 ESP Fit Center 4624 is at 2.538672 2.970689 1.875282 ESP Fit Center 4625 is at 2.751423 2.602194 1.875282 ESP Fit Center 4626 is at 3.176925 2.602194 1.875282 ESP Fit Center 4627 is at 3.804700 2.970689 1.775644 ESP Fit Center 4628 is at 3.692091 3.390952 1.775644 ESP Fit Center 4629 is at 3.384437 3.698606 1.775644 ESP Fit Center 4630 is at 2.964174 3.811215 1.775644 ESP Fit Center 4631 is at 2.543911 3.698606 1.775644 ESP Fit Center 4632 is at 2.236257 3.390952 1.775644 ESP Fit Center 4633 is at 2.123648 2.970689 1.775644 ESP Fit Center 4634 is at 3.692091 2.550426 1.775644 ESP Fit Center 4635 is at 4.199028 2.970689 1.612308 ESP Fit Center 4636 is at 4.124557 3.393034 1.612308 ESP Fit Center 4637 is at 3.910127 3.764438 1.612308 ESP Fit Center 4638 is at 3.581601 4.040104 1.612308 ESP Fit Center 4639 is at 3.178604 4.186783 1.612308 ESP Fit Center 4640 is at 2.749744 4.186783 1.612308 ESP Fit Center 4641 is at 2.346747 4.040104 1.612308 ESP Fit Center 4642 is at 2.018221 3.764438 1.612308 ESP Fit Center 4643 is at 1.803791 3.393034 1.612308 ESP Fit Center 4644 is at 1.729320 2.970689 1.612308 ESP Fit Center 4645 is at 4.124557 2.548344 1.612308 ESP Fit Center 4646 is at 4.562950 2.970689 1.389296 ESP Fit Center 4647 is at 4.508473 3.384483 1.389296 ESP Fit Center 4648 is at 4.348755 3.770077 1.389296 ESP Fit Center 4649 is at 4.094679 4.101194 1.389296 ESP Fit Center 4650 is at 3.763562 4.355270 1.389296 ESP Fit Center 4651 is at 3.377968 4.514988 1.389296 ESP Fit Center 4652 is at 2.964174 4.569465 1.389296 ESP Fit Center 4653 is at 2.550380 4.514988 1.389296 ESP Fit Center 4654 is at 2.164786 4.355270 1.389296 ESP Fit Center 4655 is at 1.833669 4.101194 1.389296 ESP Fit Center 4656 is at 1.579594 3.770077 1.389296 ESP Fit Center 4657 is at 1.419875 3.384483 1.389296 ESP Fit Center 4658 is at 4.508473 2.556895 1.389296 ESP Fit Center 4659 is at 4.887505 2.970689 1.112100 ESP Fit Center 4660 is at 4.839283 3.398670 1.112100 ESP Fit Center 4661 is at 4.697035 3.805191 1.112100 ESP Fit Center 4662 is at 4.467894 4.169866 1.112100 ESP Fit Center 4663 is at 4.163351 4.474409 1.112100 ESP Fit Center 4664 is at 3.798676 4.703550 1.112100 ESP Fit Center 4665 is at 3.392155 4.845798 1.112100 ESP Fit Center 4666 is at 2.964174 4.894019 1.112100 ESP Fit Center 4667 is at 2.536193 4.845798 1.112100 ESP Fit Center 4668 is at 2.129672 4.703550 1.112100 ESP Fit Center 4669 is at 1.764997 4.474409 1.112100 ESP Fit Center 4670 is at 1.460454 4.169866 1.112100 ESP Fit Center 4671 is at 1.231313 3.805191 1.112100 ESP Fit Center 4672 is at 4.839283 2.542708 1.112100 ESP Fit Center 4673 is at 5.164700 2.970689 0.787546 ESP Fit Center 4674 is at 5.124934 3.387141 0.787546 ESP Fit Center 4675 is at 5.007072 3.788542 0.787546 ESP Fit Center 4676 is at 4.815375 4.160383 0.787546 ESP Fit Center 4677 is at 4.556770 4.489226 0.787546 ESP Fit Center 4678 is at 4.240605 4.763185 0.787546 ESP Fit Center 4679 is at 3.878306 4.972358 0.787546 ESP Fit Center 4680 is at 3.482968 5.109186 0.787546 ESP Fit Center 4681 is at 3.068879 5.168723 0.787546 ESP Fit Center 4682 is at 2.651007 5.148817 0.787546 ESP Fit Center 4683 is at 2.244452 5.050188 0.787546 ESP Fit Center 4684 is at 1.863911 4.876401 0.787546 ESP Fit Center 4685 is at 1.523136 4.633736 0.787546 ESP Fit Center 4686 is at 1.234444 4.330964 0.787546 ESP Fit Center 4687 is at 1.008268 3.979028 0.787546 ESP Fit Center 4688 is at 5.124934 2.554237 0.787546 ESP Fit Center 4689 is at 5.387712 2.970689 0.423624 ESP Fit Center 4690 is at 5.350893 3.391532 0.423624 ESP Fit Center 4691 is at 5.241555 3.799588 0.423624 ESP Fit Center 4692 is at 5.063019 4.182458 0.423624 ESP Fit Center 4693 is at 4.820712 4.528509 0.423624 ESP Fit Center 4694 is at 4.521994 4.827227 0.423624 ESP Fit Center 4695 is at 4.175943 5.069534 0.423624 ESP Fit Center 4696 is at 3.793073 5.248070 0.423624 ESP Fit Center 4697 is at 3.385017 5.357408 0.423624 ESP Fit Center 4698 is at 2.964174 5.394227 0.423624 ESP Fit Center 4699 is at 2.543331 5.357408 0.423624 ESP Fit Center 4700 is at 2.135275 5.248070 0.423624 ESP Fit Center 4701 is at 1.752405 5.069534 0.423624 ESP Fit Center 4702 is at 1.406354 4.827227 0.423624 ESP Fit Center 4703 is at 1.107636 4.528509 0.423624 ESP Fit Center 4704 is at 0.865329 4.182458 0.423624 ESP Fit Center 4705 is at 5.350893 2.549846 0.423624 ESP Fit Center 4706 is at 5.551048 2.970689 0.029296 ESP Fit Center 4707 is at 5.515766 3.396474 0.029296 ESP Fit Center 4708 is at 5.410884 3.810646 0.029296 ESP Fit Center 4709 is at 5.239262 4.201905 0.029296 ESP Fit Center 4710 is at 5.005581 4.559580 0.029296 ESP Fit Center 4711 is at 4.716216 4.873914 0.029296 ESP Fit Center 4712 is at 4.379060 5.136333 0.029296 ESP Fit Center 4713 is at 4.003309 5.339679 0.029296 ESP Fit Center 4714 is at 3.599214 5.478405 0.029296 ESP Fit Center 4715 is at 3.177796 5.548727 0.029296 ESP Fit Center 4716 is at 2.750552 5.548727 0.029296 ESP Fit Center 4717 is at 2.329134 5.478405 0.029296 ESP Fit Center 4718 is at 1.925039 5.339679 0.029296 ESP Fit Center 4719 is at 1.549288 5.136333 0.029296 ESP Fit Center 4720 is at 1.212132 4.873914 0.029296 ESP Fit Center 4721 is at 0.922767 4.559580 0.029296 ESP Fit Center 4722 is at 5.410884 2.130732 0.029296 ESP Fit Center 4723 is at 5.515766 2.544904 0.029296 ESP Fit Center 4724 is at 5.650686 2.970689 -0.385728 ESP Fit Center 4725 is at 5.617611 3.390952 -0.385728 ESP Fit Center 4726 is at 5.519199 3.800867 -0.385728 ESP Fit Center 4727 is at 5.357874 4.190340 -0.385728 ESP Fit Center 4728 is at 5.137608 4.549781 -0.385728 ESP Fit Center 4729 is at 4.863825 4.870340 -0.385728 ESP Fit Center 4730 is at 4.543266 5.144123 -0.385728 ESP Fit Center 4731 is at 4.183825 5.364389 -0.385728 ESP Fit Center 4732 is at 3.794352 5.525714 -0.385728 ESP Fit Center 4733 is at 3.384437 5.624126 -0.385728 ESP Fit Center 4734 is at 2.964174 5.657201 -0.385728 ESP Fit Center 4735 is at 2.543911 5.624126 -0.385728 ESP Fit Center 4736 is at 2.133996 5.525714 -0.385728 ESP Fit Center 4737 is at 1.744523 5.364389 -0.385728 ESP Fit Center 4738 is at 1.385082 5.144123 -0.385728 ESP Fit Center 4739 is at 1.064523 4.870340 -0.385728 ESP Fit Center 4740 is at 5.519199 2.140511 -0.385728 ESP Fit Center 4741 is at 5.617611 2.550426 -0.385728 ESP Fit Center 4742 is at 5.684174 2.970689 -0.811230 ESP Fit Center 4743 is at 5.652297 3.385895 -0.811230 ESP Fit Center 4744 is at 5.557412 3.791369 -0.811230 ESP Fit Center 4745 is at 5.401744 4.177607 -0.811230 ESP Fit Center 4746 is at 5.188942 4.535556 -0.811230 ESP Fit Center 4747 is at 4.923993 4.856825 -0.811230 ESP Fit Center 4748 is at 4.613107 5.133886 -0.811230 ESP Fit Center 4749 is at 4.263572 5.360242 -0.811230 ESP Fit Center 4750 is at 3.883580 5.530590 -0.811230 ESP Fit Center 4751 is at 3.482038 5.640936 -0.811230 ESP Fit Center 4752 is at 3.068358 5.688693 -0.811230 ESP Fit Center 4753 is at 2.652235 5.672743 -0.811230 ESP Fit Center 4754 is at 2.243424 5.593459 -0.811230 ESP Fit Center 4755 is at 1.851507 5.452699 -0.811230 ESP Fit Center 4756 is at 1.485670 5.253763 -0.811230 ESP Fit Center 4757 is at 1.154488 5.001314 -0.811230 ESP Fit Center 4758 is at 5.401744 1.763771 -0.811230 ESP Fit Center 4759 is at 5.557412 2.150009 -0.811230 ESP Fit Center 4760 is at 5.652297 2.555483 -0.811230 ESP Fit Center 4761 is at 5.650686 2.970689 -1.236732 ESP Fit Center 4762 is at 5.617611 3.390952 -1.236732 ESP Fit Center 4763 is at 5.519199 3.800867 -1.236732 ESP Fit Center 4764 is at 5.357874 4.190340 -1.236732 ESP Fit Center 4765 is at 5.137608 4.549781 -1.236732 ESP Fit Center 4766 is at 4.863825 4.870340 -1.236732 ESP Fit Center 4767 is at 4.543266 5.144123 -1.236732 ESP Fit Center 4768 is at 4.183825 5.364389 -1.236732 ESP Fit Center 4769 is at 3.794352 5.525714 -1.236732 ESP Fit Center 4770 is at 3.384437 5.624126 -1.236732 ESP Fit Center 4771 is at 2.964174 5.657201 -1.236732 ESP Fit Center 4772 is at 2.543911 5.624126 -1.236732 ESP Fit Center 4773 is at 2.133996 5.525714 -1.236732 ESP Fit Center 4774 is at 1.744523 5.364389 -1.236732 ESP Fit Center 4775 is at 1.385082 5.144123 -1.236732 ESP Fit Center 4776 is at 5.357874 1.751038 -1.236732 ESP Fit Center 4777 is at 5.519199 2.140511 -1.236732 ESP Fit Center 4778 is at 5.617611 2.550426 -1.236732 ESP Fit Center 4779 is at 5.551048 2.970689 -1.651756 ESP Fit Center 4780 is at 5.515766 3.396474 -1.651756 ESP Fit Center 4781 is at 5.410884 3.810646 -1.651756 ESP Fit Center 4782 is at 5.239262 4.201905 -1.651756 ESP Fit Center 4783 is at 5.005581 4.559580 -1.651756 ESP Fit Center 4784 is at 4.716216 4.873914 -1.651756 ESP Fit Center 4785 is at 4.379060 5.136333 -1.651756 ESP Fit Center 4786 is at 4.003309 5.339679 -1.651756 ESP Fit Center 4787 is at 3.599214 5.478405 -1.651756 ESP Fit Center 4788 is at 3.177796 5.548727 -1.651756 ESP Fit Center 4789 is at 2.750552 5.548727 -1.651756 ESP Fit Center 4790 is at 2.329134 5.478405 -1.651756 ESP Fit Center 4791 is at 1.925039 5.339679 -1.651756 ESP Fit Center 4792 is at 1.549288 5.136333 -1.651756 ESP Fit Center 4793 is at 5.239262 1.739473 -1.651756 ESP Fit Center 4794 is at 5.410884 2.130732 -1.651756 ESP Fit Center 4795 is at 5.515766 2.544904 -1.651756 ESP Fit Center 4796 is at 5.387712 2.970689 -2.046084 ESP Fit Center 4797 is at 5.350893 3.391532 -2.046084 ESP Fit Center 4798 is at 5.241555 3.799588 -2.046084 ESP Fit Center 4799 is at 5.063019 4.182458 -2.046084 ESP Fit Center 4800 is at 4.820712 4.528509 -2.046084 ESP Fit Center 4801 is at 4.521994 4.827227 -2.046084 ESP Fit Center 4802 is at 4.175943 5.069534 -2.046084 ESP Fit Center 4803 is at 3.793073 5.248070 -2.046084 ESP Fit Center 4804 is at 3.385017 5.357408 -2.046084 ESP Fit Center 4805 is at 2.964174 5.394227 -2.046084 ESP Fit Center 4806 is at 2.543331 5.357408 -2.046084 ESP Fit Center 4807 is at 2.135275 5.248070 -2.046084 ESP Fit Center 4808 is at 1.752405 5.069534 -2.046084 ESP Fit Center 4809 is at 4.820712 1.412869 -2.046084 ESP Fit Center 4810 is at 5.063019 1.758920 -2.046084 ESP Fit Center 4811 is at 5.241555 2.141790 -2.046084 ESP Fit Center 4812 is at 5.350893 2.549846 -2.046084 ESP Fit Center 4813 is at 5.164700 2.970689 -2.410006 ESP Fit Center 4814 is at 5.124934 3.387141 -2.410006 ESP Fit Center 4815 is at 5.007072 3.788542 -2.410006 ESP Fit Center 4816 is at 4.815375 4.160383 -2.410006 ESP Fit Center 4817 is at 4.556770 4.489226 -2.410006 ESP Fit Center 4818 is at 4.240605 4.763185 -2.410006 ESP Fit Center 4819 is at 3.878306 4.972358 -2.410006 ESP Fit Center 4820 is at 3.482968 5.109186 -2.410006 ESP Fit Center 4821 is at 3.068879 5.168723 -2.410006 ESP Fit Center 4822 is at 2.651007 5.148817 -2.410006 ESP Fit Center 4823 is at 2.244452 5.050188 -2.410006 ESP Fit Center 4824 is at 1.863911 4.876401 -2.410006 ESP Fit Center 4825 is at 2.651007 0.792561 -2.410006 ESP Fit Center 4826 is at 3.068879 0.772655 -2.410006 ESP Fit Center 4827 is at 3.482968 0.832192 -2.410006 ESP Fit Center 4828 is at 3.878306 0.969020 -2.410006 ESP Fit Center 4829 is at 4.240605 1.178193 -2.410006 ESP Fit Center 4830 is at 4.556770 1.452152 -2.410006 ESP Fit Center 4831 is at 4.815375 1.780995 -2.410006 ESP Fit Center 4832 is at 5.007072 2.152836 -2.410006 ESP Fit Center 4833 is at 5.124934 2.554237 -2.410006 ESP Fit Center 4834 is at 4.887505 2.970689 -2.734560 ESP Fit Center 4835 is at 4.839283 3.398670 -2.734560 ESP Fit Center 4836 is at 4.697035 3.805191 -2.734560 ESP Fit Center 4837 is at 4.467894 4.169866 -2.734560 ESP Fit Center 4838 is at 4.163351 4.474409 -2.734560 ESP Fit Center 4839 is at 3.798676 4.703550 -2.734560 ESP Fit Center 4840 is at 3.392155 4.845798 -2.734560 ESP Fit Center 4841 is at 2.964174 4.894019 -2.734560 ESP Fit Center 4842 is at 2.536193 4.845798 -2.734560 ESP Fit Center 4843 is at 2.129672 4.703550 -2.734560 ESP Fit Center 4844 is at 2.536193 1.095580 -2.734560 ESP Fit Center 4845 is at 2.964174 1.047359 -2.734560 ESP Fit Center 4846 is at 3.392155 1.095580 -2.734560 ESP Fit Center 4847 is at 3.798676 1.237828 -2.734560 ESP Fit Center 4848 is at 4.163351 1.466969 -2.734560 ESP Fit Center 4849 is at 4.467894 1.771512 -2.734560 ESP Fit Center 4850 is at 4.697035 2.136187 -2.734560 ESP Fit Center 4851 is at 4.839283 2.542708 -2.734560 ESP Fit Center 4852 is at 4.562950 2.970689 -3.011756 ESP Fit Center 4853 is at 4.508473 3.384483 -3.011756 ESP Fit Center 4854 is at 4.348755 3.770077 -3.011756 ESP Fit Center 4855 is at 4.094679 4.101194 -3.011756 ESP Fit Center 4856 is at 3.763562 4.355270 -3.011756 ESP Fit Center 4857 is at 3.377968 4.514988 -3.011756 ESP Fit Center 4858 is at 2.964174 4.569465 -3.011756 ESP Fit Center 4859 is at 2.550380 4.514988 -3.011756 ESP Fit Center 4860 is at 2.164786 4.355270 -3.011756 ESP Fit Center 4861 is at 2.164786 1.586108 -3.011756 ESP Fit Center 4862 is at 2.550380 1.426390 -3.011756 ESP Fit Center 4863 is at 2.964174 1.371913 -3.011756 ESP Fit Center 4864 is at 3.377968 1.426390 -3.011756 ESP Fit Center 4865 is at 3.763562 1.586108 -3.011756 ESP Fit Center 4866 is at 4.094679 1.840184 -3.011756 ESP Fit Center 4867 is at 4.348755 2.171301 -3.011756 ESP Fit Center 4868 is at 4.508473 2.556895 -3.011756 ESP Fit Center 4869 is at 4.199028 2.970689 -3.234768 ESP Fit Center 4870 is at 4.124557 3.393034 -3.234768 ESP Fit Center 4871 is at 3.910127 3.764438 -3.234768 ESP Fit Center 4872 is at 3.581601 4.040104 -3.234768 ESP Fit Center 4873 is at 3.178604 4.186783 -3.234768 ESP Fit Center 4874 is at 2.749744 4.186783 -3.234768 ESP Fit Center 4875 is at 2.346747 4.040104 -3.234768 ESP Fit Center 4876 is at 2.018221 3.764438 -3.234768 ESP Fit Center 4877 is at 2.018221 2.176940 -3.234768 ESP Fit Center 4878 is at 2.346747 1.901274 -3.234768 ESP Fit Center 4879 is at 2.749744 1.754595 -3.234768 ESP Fit Center 4880 is at 3.178604 1.754595 -3.234768 ESP Fit Center 4881 is at 3.581601 1.901274 -3.234768 ESP Fit Center 4882 is at 3.910127 2.176940 -3.234768 ESP Fit Center 4883 is at 4.124557 2.548344 -3.234768 ESP Fit Center 4884 is at 3.804700 2.970689 -3.398104 ESP Fit Center 4885 is at 3.692091 3.390952 -3.398104 ESP Fit Center 4886 is at 3.384437 3.698606 -3.398104 ESP Fit Center 4887 is at 2.964174 3.811215 -3.398104 ESP Fit Center 4888 is at 2.543911 3.698606 -3.398104 ESP Fit Center 4889 is at 2.236257 3.390952 -3.398104 ESP Fit Center 4890 is at 2.123648 2.970689 -3.398104 ESP Fit Center 4891 is at 2.236257 2.550426 -3.398104 ESP Fit Center 4892 is at 2.543911 2.242772 -3.398104 ESP Fit Center 4893 is at 2.964174 2.130163 -3.398104 ESP Fit Center 4894 is at 3.384437 2.242772 -3.398104 ESP Fit Center 4895 is at 3.692091 2.550426 -3.398104 ESP Fit Center 4896 is at 3.389676 2.970689 -3.497742 ESP Fit Center 4897 is at 3.176925 3.339184 -3.497742 ESP Fit Center 4898 is at 2.751423 3.339184 -3.497742 ESP Fit Center 4899 is at 2.538672 2.970689 -3.497742 ESP Fit Center 4900 is at 2.751423 2.602194 -3.497742 ESP Fit Center 4901 is at 3.176925 2.602194 -3.497742 ESP Fit Center 4902 is at 2.964174 2.970689 -3.531230 ESP Fit Center 4903 is at 0.700525 4.879758 -0.834148 ESP Fit Center 4904 is at 0.273262 4.879758 -0.834148 ESP Fit Center 4905 is at 1.100310 5.011368 -1.198192 ESP Fit Center 4906 is at 0.695405 5.111169 -1.198192 ESP Fit Center 4907 is at 0.278382 5.111169 -1.198192 ESP Fit Center 4908 is at -0.126523 5.011368 -1.198192 ESP Fit Center 4909 is at -0.495779 4.817568 -1.198192 ESP Fit Center 4910 is at 1.299064 5.080410 -1.604008 ESP Fit Center 4911 is at 0.903422 5.218851 -1.604008 ESP Fit Center 4912 is at 0.486894 5.265783 -1.604008 ESP Fit Center 4913 is at 0.070365 5.218851 -1.604008 ESP Fit Center 4914 is at -0.325277 5.080410 -1.604008 ESP Fit Center 4915 is at -0.680193 4.857401 -1.604008 ESP Fit Center 4916 is at -0.976587 4.561008 -1.604008 ESP Fit Center 4917 is at 1.386238 5.090264 -2.031249 ESP Fit Center 4918 is at 1.000548 5.243937 -2.031249 ESP Fit Center 4919 is at 0.590840 5.311105 -2.031249 ESP Fit Center 4920 is at 0.176272 5.288628 -2.031249 ESP Fit Center 4921 is at -0.223772 5.177556 -2.031249 ESP Fit Center 4922 is at -0.590586 4.983084 -2.031249 ESP Fit Center 4923 is at -0.907018 4.714304 -2.031249 ESP Fit Center 4924 is at -1.158272 4.383784 -2.031249 ESP Fit Center 4925 is at 1.653980 4.857401 -2.458489 ESP Fit Center 4926 is at 1.299064 5.080410 -2.458489 ESP Fit Center 4927 is at 0.903422 5.218851 -2.458489 ESP Fit Center 4928 is at 0.486894 5.265783 -2.458489 ESP Fit Center 4929 is at 0.070365 5.218851 -2.458489 ESP Fit Center 4930 is at -0.325277 5.080410 -2.458489 ESP Fit Center 4931 is at -0.680193 4.857401 -2.458489 ESP Fit Center 4932 is at -0.976587 4.561008 -2.458489 ESP Fit Center 4933 is at 1.781712 4.541030 -2.864305 ESP Fit Center 4934 is at 1.469566 4.817568 -2.864305 ESP Fit Center 4935 is at 1.100310 5.011368 -2.864305 ESP Fit Center 4936 is at 0.695405 5.111169 -2.864305 ESP Fit Center 4937 is at 0.278382 5.111169 -2.864305 ESP Fit Center 4938 is at -0.126523 5.011368 -2.864305 ESP Fit Center 4939 is at -0.495779 4.817568 -2.864305 ESP Fit Center 4940 is at -0.807925 4.541030 -2.864305 ESP Fit Center 4941 is at -1.044822 4.197827 -2.864305 ESP Fit Center 4942 is at 1.927204 3.816834 -3.228349 ESP Fit Center 4943 is at 1.749713 4.205486 -3.228349 ESP Fit Center 4944 is at 1.469916 4.528389 -3.228349 ESP Fit Center 4945 is at 1.110480 4.759384 -3.228349 ESP Fit Center 4946 is at 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-3.761109 ESP Fit Center 4965 is at 0.486894 4.226978 -3.761109 ESP Fit Center 4966 is at 0.070365 4.115369 -3.761109 ESP Fit Center 4967 is at -0.234555 3.810449 -3.761109 ESP Fit Center 4968 is at -0.346163 3.393921 -3.761109 ESP Fit Center 4969 is at -0.234555 2.977393 -3.761109 ESP Fit Center 4970 is at 0.903422 2.672473 -3.761109 ESP Fit Center 4971 is at 1.208342 2.977393 -3.761109 ESP Fit Center 4972 is at 0.914134 3.393921 -3.903110 ESP Fit Center 4973 is at 0.700514 3.763922 -3.903110 ESP Fit Center 4974 is at 0.273273 3.763922 -3.903110 ESP Fit Center 4975 is at 0.059653 3.393921 -3.903110 ESP Fit Center 4976 is at 0.273273 3.023920 -3.903110 ESP Fit Center 4977 is at 0.700514 3.023920 -3.903110 ESP Fit Center 4978 is at 0.486894 3.393921 -3.951249 ESP Fit Center 4979 is at -1.933835 3.831141 -0.469708 ESP Fit Center 4980 is at -2.341084 3.746514 -0.469708 ESP Fit Center 4981 is at -2.710398 3.555151 -0.469708 ESP Fit Center 4982 is at -1.934032 4.100287 -0.797027 ESP Fit Center 4983 is at -2.344697 4.027876 -0.797027 ESP Fit Center 4984 is at -2.727593 3.862711 -0.797027 ESP Fit Center 4985 is at -3.062078 3.613696 -0.797027 ESP Fit Center 4986 is at -3.330120 3.294255 -0.797027 ESP Fit Center 4987 is at -1.621010 4.291999 -1.170463 ESP Fit Center 4988 is at -2.038200 4.291999 -1.170463 ESP Fit Center 4989 is at -2.446273 4.205261 -1.170463 ESP Fit Center 4990 is at -2.827395 4.035574 -1.170463 ESP Fit Center 4991 is at -3.164909 3.790356 -1.170463 ESP Fit Center 4992 is at -3.444063 3.480324 -1.170463 ESP Fit Center 4993 is at -3.652658 3.119027 -1.170463 ESP Fit Center 4994 is at -3.781577 2.722256 -1.170463 ESP Fit Center 4995 is at -1.416307 4.385141 -1.575664 ESP Fit Center 4996 is at -1.829605 4.425848 -1.575664 ESP Fit Center 4997 is at -2.242903 4.385141 -1.575664 ESP Fit Center 4998 is at -2.640319 4.264587 -1.575664 ESP Fit Center 4999 is at -3.006579 4.068817 -1.575664 ESP Fit Center 5000 is at -3.327608 3.805354 -1.575664 ESP Fit Center 5001 is at -3.591071 3.484325 -1.575664 ESP Fit Center 5002 is at -3.786841 3.118065 -1.575664 ESP Fit Center 5003 is at -3.907395 2.720650 -1.575664 ESP Fit Center 5004 is at -3.948102 2.307351 -1.575664 ESP Fit Center 5005 is at -1.320366 4.406464 -1.997059 ESP Fit Center 5006 is at -1.726828 4.464905 -1.997059 ESP Fit Center 5007 is at -2.137005 4.445366 -1.997059 ESP Fit Center 5008 is at -2.536072 4.348553 -1.997059 ESP Fit Center 5009 is at -2.909605 4.177966 -1.997059 ESP Fit Center 5010 is at -3.244105 3.939771 -1.997059 ESP Fit Center 5011 is at -3.527480 3.642575 -1.997059 ESP Fit Center 5012 is at -3.749490 3.297121 -1.997059 ESP Fit Center 5013 is at -3.902110 2.915894 -1.997059 ESP Fit Center 5014 is at -3.979825 2.512672 -1.997059 ESP Fit Center 5015 is at -3.979825 2.102030 -1.997059 ESP Fit Center 5016 is at -3.902110 1.698809 -1.997059 ESP Fit Center 5017 is at -3.749490 1.317582 -1.997059 ESP Fit Center 5018 is at -1.416307 4.385141 -2.418454 ESP Fit Center 5019 is at -1.829605 4.425848 -2.418454 ESP Fit Center 5020 is at -2.242903 4.385141 -2.418454 ESP Fit Center 5021 is at -2.640319 4.264587 -2.418454 ESP Fit Center 5022 is at -3.006579 4.068817 -2.418454 ESP Fit Center 5023 is at -3.327608 3.805354 -2.418454 ESP Fit Center 5024 is at -3.591071 3.484325 -2.418454 ESP Fit Center 5025 is at -3.786841 3.118065 -2.418454 ESP Fit Center 5026 is at -3.907395 2.720650 -2.418454 ESP Fit Center 5027 is at -3.948102 2.307351 -2.418454 ESP Fit Center 5028 is at -3.907395 1.894053 -2.418454 ESP Fit Center 5029 is at -3.786841 1.496638 -2.418454 ESP Fit Center 5030 is at -3.591071 1.130378 -2.418454 ESP Fit Center 5031 is at -1.212937 4.205261 -2.823655 ESP Fit Center 5032 is at -1.621010 4.291999 -2.823655 ESP Fit Center 5033 is at -2.038200 4.291999 -2.823655 ESP Fit Center 5034 is at -2.446273 4.205261 -2.823655 ESP Fit Center 5035 is at -2.827395 4.035574 -2.823655 ESP Fit Center 5036 is at -3.164909 3.790356 -2.823655 ESP Fit Center 5037 is at -3.444063 3.480324 -2.823655 ESP Fit Center 5038 is at -3.652658 3.119027 -2.823655 ESP Fit Center 5039 is at -3.781577 2.722256 -2.823655 ESP Fit Center 5040 is at -3.825185 2.307351 -2.823655 ESP Fit Center 5041 is at -3.781577 1.892447 -2.823655 ESP Fit Center 5042 is at -3.652658 1.495676 -2.823655 ESP Fit Center 5043 is at -3.444063 1.134379 -2.823655 ESP Fit Center 5044 is at -3.164909 0.824347 -2.823655 ESP Fit Center 5045 is at -1.118256 3.956444 -3.197091 ESP Fit Center 5046 is at -1.517738 4.076041 -3.197091 ESP Fit Center 5047 is at -1.934032 4.100287 -3.197091 ESP Fit Center 5048 is at -2.344697 4.027876 -3.197091 ESP Fit Center 5049 is at -2.727593 3.862711 -3.197091 ESP Fit Center 5050 is at -3.062078 3.613696 -3.197091 ESP Fit Center 5051 is at -3.330120 3.294255 -3.197091 ESP Fit Center 5052 is at -3.517269 2.921611 -3.197091 ESP Fit Center 5053 is at -3.613436 2.515851 -3.197091 ESP Fit Center 5054 is at -3.613436 2.098852 -3.197091 ESP Fit Center 5055 is at -3.517269 1.693092 -3.197091 ESP Fit Center 5056 is at -3.330120 1.320447 -3.197091 ESP Fit Center 5057 is at -3.062078 1.001007 -3.197091 ESP Fit Center 5058 is at -2.727593 0.751992 -3.197091 ESP Fit Center 5059 is at -2.344697 0.586827 -3.197091 ESP Fit Center 5060 is at -1.934032 0.514416 -3.197091 ESP Fit Center 5061 is at -1.517738 0.538662 -3.197091 ESP Fit Center 5062 is at -0.787107 3.423594 -3.524410 ESP Fit Center 5063 is at -1.126925 3.663463 -3.524410 ESP Fit Center 5064 is at -1.518857 3.802756 -3.524410 ESP Fit Center 5065 is at -1.933835 3.831141 -3.524410 ESP Fit Center 5066 is at -2.341084 3.746514 -3.524410 ESP Fit Center 5067 is at -2.710398 3.555151 -3.524410 ESP Fit Center 5068 is at -3.014388 3.271244 -3.524410 ESP Fit Center 5069 is at -3.230509 2.915850 -3.524410 ESP Fit Center 5070 is at -3.342730 2.515326 -3.524410 ESP Fit Center 5071 is at -3.342730 2.099377 -3.524410 ESP Fit Center 5072 is at -3.230509 1.698853 -3.524410 ESP Fit Center 5073 is at -3.014388 1.343459 -3.524410 ESP Fit Center 5074 is at -2.710398 1.059552 -3.524410 ESP Fit Center 5075 is at -2.341084 0.868189 -3.524410 ESP Fit Center 5076 is at -1.933835 0.783561 -3.524410 ESP Fit Center 5077 is at -1.518857 0.811947 -3.524410 ESP Fit Center 5078 is at -1.126925 0.951239 -3.524410 ESP Fit Center 5079 is at -0.629574 2.307351 -3.793033 ESP Fit Center 5080 is at -0.701944 2.717786 -3.793033 ESP Fit Center 5081 is at -0.910328 3.078717 -3.793033 ESP Fit Center 5082 is at -1.229589 3.346609 -3.793033 ESP Fit Center 5083 is at -1.621222 3.489152 -3.793033 ESP Fit Center 5084 is at -2.037989 3.489152 -3.793033 ESP Fit Center 5085 is at -2.429621 3.346609 -3.793033 ESP Fit Center 5086 is at -2.748883 3.078717 -3.793033 ESP Fit Center 5087 is at -2.957266 2.717786 -3.793033 ESP Fit Center 5088 is at -3.029637 2.307351 -3.793033 ESP Fit Center 5089 is at -2.957266 1.896916 -3.793033 ESP Fit Center 5090 is at -2.748883 1.535986 -3.793033 ESP Fit Center 5091 is at -2.429621 1.268093 -3.793033 ESP Fit Center 5092 is at -2.037989 1.125551 -3.793033 ESP Fit Center 5093 is at -1.621222 1.125551 -3.793033 ESP Fit Center 5094 is at -1.229589 1.268093 -3.793033 ESP Fit Center 5095 is at -0.910328 1.535986 -3.793033 ESP Fit Center 5096 is at -0.701944 1.896916 -3.793033 ESP Fit Center 5097 is at -1.003009 2.307351 -3.992639 ESP Fit Center 5098 is at -1.113752 2.720650 -3.992639 ESP Fit Center 5099 is at -1.416307 3.023205 -3.992639 ESP Fit Center 5100 is at -1.829605 3.133948 -3.992639 ESP Fit Center 5101 is at -2.242903 3.023205 -3.992639 ESP Fit Center 5102 is at -2.545459 2.720650 -3.992639 ESP Fit Center 5103 is at -2.656202 2.307351 -3.992639 ESP Fit Center 5104 is at -2.545459 1.894053 -3.992639 ESP Fit Center 5105 is at -2.242903 1.591498 -3.992639 ESP Fit Center 5106 is at -1.829605 1.480755 -3.992639 ESP Fit Center 5107 is at -1.416307 1.591498 -3.992639 ESP Fit Center 5108 is at -1.113752 1.894053 -3.992639 ESP Fit Center 5109 is at -1.408210 2.307351 -4.115555 ESP Fit Center 5110 is at -1.618908 2.672290 -4.115555 ESP Fit Center 5111 is at -2.040303 2.672290 -4.115555 ESP Fit Center 5112 is at -2.251000 2.307351 -4.115555 ESP Fit Center 5113 is at -2.040303 1.942413 -4.115555 ESP Fit Center 5114 is at -1.618908 1.942413 -4.115555 ESP Fit Center 5115 is at -1.829605 2.307351 -4.157059 ESP Fit Center 5116 is at 3.969045 2.169217 1.612946 ESP Fit Center 5117 is at 2.833460 -2.140538 0.412946 ESP Fit Center 5118 is at 2.352242 -1.857822 -0.003810 ESP Fit Center 5119 is at 2.725379 -2.058616 -0.003810 ESP Fit Center 5120 is at 2.177426 -1.589690 -0.407902 ESP Fit Center 5121 is at 2.526677 -1.838391 -0.407902 ESP Fit Center 5122 is at 2.916684 -2.016501 -0.407902 ESP Fit Center 5123 is at 2.077259 -1.239128 -0.787054 ESP Fit Center 5124 is at 2.382070 -1.528873 -0.787054 ESP Fit Center 5125 is at 2.738966 -1.751328 -0.787054 ESP Fit Center 5126 is at 2.392649 -1.222557 -1.129744 ESP Fit Center 5127 is at 2.735055 -1.477470 -1.129744 ESP Fit Center 5128 is at 2.457626 -0.858849 -1.425561 ESP Fit Center 5129 is at 2.764669 -1.145608 -1.425561 ESP Fit Center 5130 is at 3.137693 -1.338893 -1.425561 ESP Fit Center 5131 is at 2.526677 -0.295700 -1.665515 ESP Fit Center 5132 is at 2.735055 -0.656621 -1.665515 ESP Fit Center 5133 is at 3.054308 -0.924507 -1.665515 ESP Fit Center 5134 is at 3.445931 -1.067045 -1.665515 ESP Fit Center 5135 is at 2.943433 -0.295700 -1.842316 ESP Fit Center 5136 is at 3.243884 -0.596152 -1.842316 ESP Fit Center 5137 is at 2.200478 -0.007275 4.375448 ESP Fit Center 5138 is at 2.612077 -0.007275 4.337308 ESP Fit Center 5139 is at 2.406277 0.349180 4.337308 ESP Fit Center 5140 is at 1.994679 0.349180 4.337308 ESP Fit Center 5141 is at 1.788879 -0.007275 4.337308 ESP Fit Center 5142 is at 1.994679 -0.363730 4.337308 ESP Fit Center 5143 is at 2.406277 -0.363730 4.337308 ESP Fit Center 5144 is at 3.009659 -0.007275 4.224186 ESP Fit Center 5145 is at 2.901250 0.397316 4.224186 ESP Fit Center 5146 is at 2.605069 0.693497 4.224186 ESP Fit Center 5147 is at 2.200478 0.801906 4.224186 ESP Fit Center 5148 is at 1.795887 0.693497 4.224186 ESP Fit Center 5149 is at 1.499706 0.397316 4.224186 ESP Fit Center 5150 is at 1.391297 -0.007275 4.224186 ESP Fit Center 5151 is at 1.499706 -0.411866 4.224186 ESP Fit Center 5152 is at 1.795887 -0.708047 4.224186 ESP Fit Center 5153 is at 2.200478 -0.816456 4.224186 ESP Fit Center 5154 is at 2.605069 -0.708047 4.224186 ESP Fit Center 5155 is at 2.901250 -0.411866 4.224186 ESP Fit Center 5156 is at 3.379686 -0.007275 4.039934 ESP Fit Center 5157 is at 3.300057 0.418704 4.039934 ESP Fit Center 5158 is at 3.071923 0.787152 4.039934 ESP Fit Center 5159 is at 2.726096 1.048309 4.039934 ESP Fit Center 5160 is at 2.309282 1.166903 4.039934 ESP Fit Center 5161 is at 1.877772 1.126918 4.039934 ESP Fit Center 5162 is at 1.489846 0.933753 4.039934 ESP Fit Center 5163 is at 1.197895 0.613498 4.039934 ESP Fit Center 5164 is at 1.041348 0.209404 4.039934 ESP Fit Center 5165 is at 1.041348 -0.223954 4.039934 ESP Fit Center 5166 is at 1.197895 -0.628048 4.039934 ESP Fit Center 5167 is at 1.489846 -0.948303 4.039934 ESP Fit Center 5168 is at 1.877772 -1.141468 4.039934 ESP Fit Center 5169 is at 2.309282 -1.181453 4.039934 ESP Fit Center 5170 is at 2.726096 -1.062859 4.039934 ESP Fit Center 5171 is at 3.071923 -0.801702 4.039934 ESP Fit Center 5172 is at 3.300057 -0.433254 4.039934 ESP Fit Center 5173 is at 3.709556 -0.007275 3.790828 ESP Fit Center 5174 is at 3.648428 0.417881 3.790828 ESP Fit Center 5175 is at 3.469995 0.808594 3.790828 ESP Fit Center 5176 is at 3.188714 1.133210 3.790828 ESP Fit Center 5177 is at 2.827372 1.365431 3.790828 ESP Fit Center 5178 is at 2.415242 1.486443 3.790828 ESP Fit Center 5179 is at 1.985714 1.486443 3.790828 ESP Fit Center 5180 is at 1.573584 1.365431 3.790828 ESP Fit Center 5181 is at 1.212242 1.133210 3.790828 ESP Fit Center 5182 is at 0.930961 0.808594 3.790828 ESP Fit Center 5183 is at 0.752528 0.417881 3.790828 ESP Fit Center 5184 is at 0.691400 -0.007275 3.790828 ESP Fit Center 5185 is at 0.752528 -0.432432 3.790828 ESP Fit Center 5186 is at 0.930961 -0.823144 3.790828 ESP Fit Center 5187 is at 1.212242 -1.147760 3.790828 ESP Fit Center 5188 is at 1.573584 -1.379981 3.790828 ESP Fit Center 5189 is at 1.985714 -1.500993 3.790828 ESP Fit Center 5190 is at 2.415242 -1.500993 3.790828 ESP Fit Center 5191 is at 2.827372 -1.379981 3.790828 ESP Fit Center 5192 is at 3.188714 -1.147760 3.790828 ESP Fit Center 5193 is at 3.469995 -0.823144 3.790828 ESP Fit Center 5194 is at 3.648428 -0.432432 3.790828 ESP Fit Center 5195 is at 3.797899 0.794980 3.485349 ESP Fit Center 5196 is at 3.569827 1.141745 3.485349 ESP Fit Center 5197 is at 3.267934 1.426567 3.485349 ESP Fit Center 5198 is at 2.908494 1.634090 3.485349 ESP Fit Center 5199 is at 2.510884 1.753127 3.485349 ESP Fit Center 5200 is at 2.096541 1.777259 3.485349 ESP Fit Center 5201 is at 1.687800 1.705187 3.485349 ESP Fit Center 5202 is at 1.306699 1.540796 3.485349 ESP Fit Center 5203 is at 0.973781 1.292948 3.485349 ESP Fit Center 5204 is at 0.706995 0.975004 3.485349 ESP Fit Center 5205 is at 0.520722 0.604106 3.485349 ESP Fit Center 5206 is at 0.425006 0.200248 3.485349 ESP Fit Center 5207 is at 0.425006 -0.214798 3.485349 ESP Fit Center 5208 is at 0.520722 -0.618656 3.485349 ESP Fit Center 5209 is at 0.706995 -0.989555 3.485349 ESP Fit Center 5210 is at 0.973781 -1.307498 3.485349 ESP Fit Center 5211 is at 1.306699 -1.555346 3.485349 ESP Fit Center 5212 is at 1.687800 -1.719737 3.485349 ESP Fit Center 5213 is at 2.096541 -1.791809 3.485349 ESP Fit Center 5214 is at 2.510884 -1.767677 3.485349 ESP Fit Center 5215 is at 2.908494 -1.648640 3.485349 ESP Fit Center 5216 is at 3.542196 1.482854 3.133902 ESP Fit Center 5217 is at 3.203061 1.729249 3.133902 ESP Fit Center 5218 is at 2.820108 1.899751 3.133902 ESP Fit Center 5219 is at 2.410075 1.986906 3.133902 ESP Fit Center 5220 is at 1.990881 1.986906 3.133902 ESP Fit Center 5221 is at 1.580848 1.899751 3.133902 ESP Fit Center 5222 is at 1.197895 1.729249 3.133902 ESP Fit Center 5223 is at 0.858760 1.482854 3.133902 ESP Fit Center 5224 is at 0.578265 1.171332 3.133902 ESP Fit Center 5225 is at 0.368668 0.808299 3.133902 ESP Fit Center 5226 is at 0.239130 0.409622 3.133902 ESP Fit Center 5227 is at 0.195312 -0.007275 3.133902 ESP Fit Center 5228 is at 0.239130 -0.424172 3.133902 ESP Fit Center 5229 is at 0.368668 -0.822849 3.133902 ESP Fit Center 5230 is at 0.578265 -1.185882 3.133902 ESP Fit Center 5231 is at 0.858760 -1.497404 3.133902 ESP Fit Center 5232 is at 1.197895 -1.743800 3.133902 ESP Fit Center 5233 is at 1.580848 -1.914301 3.133902 ESP Fit Center 5234 is at 1.990881 -2.001456 3.133902 ESP Fit Center 5235 is at 2.410075 -2.001456 3.133902 ESP Fit Center 5236 is at 2.820108 -1.914301 3.133902 ESP Fit Center 5237 is at 3.397448 1.784117 2.748453 ESP Fit Center 5238 is at 3.024965 1.983214 2.748453 ESP Fit Center 5239 is at 2.620798 2.105816 2.748453 ESP Fit Center 5240 is at 2.200478 2.147214 2.748453 ESP Fit Center 5241 is at 1.780158 2.105816 2.748453 ESP Fit Center 5242 is at 1.375991 1.983214 2.748453 ESP Fit Center 5243 is at 1.003508 1.784117 2.748453 ESP Fit Center 5244 is at 0.677024 1.516179 2.748453 ESP Fit Center 5245 is at 0.409085 1.189695 2.748453 ESP Fit Center 5246 is at 0.209989 0.817212 2.748453 ESP Fit Center 5247 is at 0.087386 0.413045 2.748453 ESP Fit Center 5248 is at 0.409085 -1.204245 2.748453 ESP Fit Center 5249 is at 0.677024 -1.530729 2.748453 ESP Fit Center 5250 is at 1.003508 -1.798668 2.748453 ESP Fit Center 5251 is at 1.375991 -1.997764 2.748453 ESP Fit Center 5252 is at 1.780158 -2.120367 2.748453 ESP Fit Center 5253 is at 2.200478 -2.161764 2.748453 ESP Fit Center 5254 is at 2.620798 -2.120367 2.748453 ESP Fit Center 5255 is at 0.739847 -1.692933 2.342129 ESP Fit Center 5256 is at 1.085256 -1.938897 2.342129 ESP Fit Center 5257 is at 1.470971 -2.115047 2.342129 ESP Fit Center 5258 is at 1.883053 -2.215017 2.342129 ESP Fit Center 5259 is at 2.306607 -2.235193 2.342129 ESP Fit Center 5260 is at 1.085256 -1.938897 1.928767 ESP Fit Center 5261 is at 1.470971 -2.115047 1.928767 ESP Fit Center 5262 is at 1.883053 -2.215017 1.928767 ESP Fit Center 5263 is at 2.306607 -2.235193 1.928767 ESP Fit Center 5264 is at 1.375991 -1.997764 1.522443 ESP Fit Center 5265 is at 1.780158 -2.120367 1.522443 ESP Fit Center 5266 is at 2.200478 -2.161764 1.522443 ESP Fit Center 5267 is at 1.580848 -1.914301 1.136994 ESP Fit Center 5268 is at 5.410319 1.774684 -0.419223 ESP Fit Center 5269 is at 5.413535 1.416655 -1.252280 ESP Fit Center 5270 is at 5.144640 1.424314 -1.616323 ESP Fit Center 5271 is at 5.006727 1.022181 -1.920339 ESP Fit Center 5272 is at 2.756914 0.203317 -1.920339 ESP Fit Center 5273 is at 2.964788 -0.156732 -1.920339 ESP Fit Center 5274 is at 3.283270 -0.423970 -1.920339 ESP Fit Center 5275 is at 4.603268 1.029277 -2.149083 ESP Fit Center 5276 is at 3.160372 0.196221 -2.149083 ESP Fit Center 5277 is at 3.465292 -0.108699 -2.149083 ESP Fit Center 5278 is at 4.095440 0.982750 -2.291084 ESP Fit Center 5279 is at 3.454580 0.612749 -2.291084 ESP Fit Center 5280 is at 3.881820 0.612749 -2.339223 ESP Fit Center 5281 is at 5.001456 -0.448887 4.039846 ESP Fit Center 5282 is at 4.584137 -0.448887 4.008572 ESP Fit Center 5283 is at 4.792796 -0.810296 4.008572 ESP Fit Center 5284 is at 5.210115 -0.810296 4.008572 ESP Fit Center 5285 is at 4.286712 -0.036230 3.915450 ESP Fit Center 5286 is at 4.176141 -0.448887 3.915450 ESP Fit Center 5287 is at 4.286712 -0.861545 3.915450 ESP Fit Center 5288 is at 5.414113 -1.163631 3.915450 ESP Fit Center 5289 is at 5.716199 -0.861545 3.915450 ESP Fit Center 5290 is at 4.070808 0.332019 3.762559 ESP Fit Center 5291 is at 3.859847 -0.033376 3.762559 ESP Fit Center 5292 is at 3.786581 -0.448887 3.762559 ESP Fit Center 5293 is at 3.859847 -0.864399 3.762559 ESP Fit Center 5294 is at 5.932103 -1.229794 3.762559 ESP Fit Center 5295 is at 6.143064 -0.864399 3.762559 ESP Fit Center 5296 is at 6.116772 -1.564204 3.553314 ESP Fit Center 5297 is at 6.367434 -1.237536 3.553314 ESP Fit Center 5298 is at 6.525007 -0.857122 3.553314 ESP Fit Center 5299 is at 6.517602 -1.601432 3.292391 ESP Fit Center 5300 is at 6.729918 -1.248559 3.292391 ESP Fit Center 5301 is at 6.861414 -0.858295 3.292391 ESP Fit Center 5302 is at 6.585802 -1.959559 2.985617 ESP Fit Center 5303 is at 6.843067 -1.632419 2.985617 ESP Fit Center 5304 is at 7.033772 -1.262504 2.985617 ESP Fit Center 5305 is at 7.151023 -0.863183 2.985617 ESP Fit Center 5306 is at 6.888092 -1.972240 2.639846 ESP Fit Center 5307 is at 7.118402 -1.631485 2.639846 ESP Fit Center 5308 is at 7.287812 -1.256708 2.639846 ESP Fit Center 5309 is at 7.391447 -0.858693 2.639846 ESP Fit Center 5310 is at 7.110115 -1.980918 2.262801 ESP Fit Center 5311 is at 7.323816 -1.632189 2.262801 ESP Fit Center 5312 is at 5.409194 2.125469 0.216891 ESP Fit Center 5313 is at 5.512326 1.921558 -0.160154 ESP Fit Center 5314 is at 5.670727 1.614918 -0.869360 ESP Fit Center 5315 is at 5.886412 1.458405 -1.248512 ESP Fit Center 5316 is at 5.470713 1.394722 -1.248512 ESP Fit Center 5317 is at 5.884785 1.218007 -1.591202 ESP Fit Center 5318 is at 5.464395 1.143881 -1.591202 ESP Fit Center 5319 is at 5.886408 0.921705 -1.887019 ESP Fit Center 5320 is at 4.656180 -1.705742 4.044552 ESP Fit Center 5321 is at 5.067779 -1.705742 4.006412 ESP Fit Center 5322 is at 4.861980 -1.349287 4.006412 ESP Fit Center 5323 is at 4.450381 -1.349287 4.006412 ESP Fit Center 5324 is at 4.244581 -1.705742 4.006412 ESP Fit Center 5325 is at 4.450381 -2.062197 4.006412 ESP Fit Center 5326 is at 4.861980 -2.062197 4.006412 ESP Fit Center 5327 is at 5.465362 -1.705742 3.893290 ESP Fit Center 5328 is at 5.356952 -1.301152 3.893290 ESP Fit Center 5329 is at 4.251590 -1.004971 3.893290 ESP Fit Center 5330 is at 3.955409 -1.301152 3.893290 ESP Fit Center 5331 is at 3.846999 -1.705742 3.893290 ESP Fit Center 5332 is at 3.955409 -2.110333 3.893290 ESP Fit Center 5333 is at 4.251590 -2.406514 3.893290 ESP Fit Center 5334 is at 4.656180 -2.514924 3.893290 ESP Fit Center 5335 is at 5.060771 -2.406514 3.893290 ESP Fit Center 5336 is at 5.356952 -2.110333 3.893290 ESP Fit Center 5337 is at 5.835388 -1.705742 3.709039 ESP Fit Center 5338 is at 3.653597 -1.084969 3.709039 ESP Fit Center 5339 is at 3.497051 -1.489063 3.709039 ESP Fit Center 5340 is at 3.497051 -1.922421 3.709039 ESP Fit Center 5341 is at 3.653597 -2.326515 3.709039 ESP Fit Center 5342 is at 3.945549 -2.646771 3.709039 ESP Fit Center 5343 is at 4.333475 -2.839935 3.709039 ESP Fit Center 5344 is at 4.764984 -2.879920 3.709039 ESP Fit Center 5345 is at 5.181799 -2.761326 3.709039 ESP Fit Center 5346 is at 5.527626 -2.500170 3.709039 ESP Fit Center 5347 is at 5.755759 -2.131721 3.709039 ESP Fit Center 5348 is at 6.165259 -1.705742 3.459932 ESP Fit Center 5349 is at 3.147102 -1.705742 3.459932 ESP Fit Center 5350 is at 3.208230 -2.130899 3.459932 ESP Fit Center 5351 is at 3.386663 -2.521612 3.459932 ESP Fit Center 5352 is at 3.667944 -2.846228 3.459932 ESP Fit Center 5353 is at 4.029287 -3.078448 3.459932 ESP Fit Center 5354 is at 4.441416 -3.199460 3.459932 ESP Fit Center 5355 is at 4.870945 -3.199460 3.459932 ESP Fit Center 5356 is at 5.283074 -3.078448 3.459932 ESP Fit Center 5357 is at 5.644416 -2.846228 3.459932 ESP Fit Center 5358 is at 5.925698 -2.521612 3.459932 ESP Fit Center 5359 is at 6.104130 -2.130899 3.459932 ESP Fit Center 5360 is at 2.880709 -1.913265 3.154454 ESP Fit Center 5361 is at 2.976425 -2.317123 3.154454 ESP Fit Center 5362 is at 3.162697 -2.688022 3.154454 ESP Fit Center 5363 is at 3.429483 -3.005965 3.154454 ESP Fit Center 5364 is at 3.762401 -3.253813 3.154454 ESP Fit Center 5365 is at 4.143503 -3.418205 3.154454 ESP Fit Center 5366 is at 4.552243 -3.490277 3.154454 ESP Fit Center 5367 is at 4.966587 -3.466144 3.154454 ESP Fit Center 5368 is at 5.364196 -3.347107 3.154454 ESP Fit Center 5369 is at 5.723636 -3.139585 3.154454 ESP Fit Center 5370 is at 6.025530 -2.854763 3.154454 ESP Fit Center 5371 is at 6.253601 -2.507997 3.154454 ESP Fit Center 5372 is at 6.395555 -2.117982 3.154454 ESP Fit Center 5373 is at 2.694832 -2.122640 2.803006 ESP Fit Center 5374 is at 2.824370 -2.521317 2.803006 ESP Fit Center 5375 is at 3.033967 -2.884349 2.803006 ESP Fit Center 5376 is at 3.314463 -3.195871 2.803006 ESP Fit Center 5377 is at 3.653597 -3.442267 2.803006 ESP Fit Center 5378 is at 4.036550 -3.612768 2.803006 ESP Fit Center 5379 is at 4.446583 -3.699924 2.803006 ESP Fit Center 5380 is at 4.865777 -3.699924 2.803006 ESP Fit Center 5381 is at 5.275811 -3.612768 2.803006 ESP Fit Center 5382 is at 5.658763 -3.442267 2.803006 ESP Fit Center 5383 is at 5.997898 -3.195871 2.803006 ESP Fit Center 5384 is at 6.278393 -2.884349 2.803006 ESP Fit Center 5385 is at 6.487990 -2.521317 2.803006 ESP Fit Center 5386 is at 6.617528 -2.122640 2.803006 ESP Fit Center 5387 is at 2.665692 -2.530230 2.417557 ESP Fit Center 5388 is at 2.864788 -2.902713 2.417557 ESP Fit Center 5389 is at 3.132726 -3.229196 2.417557 ESP Fit Center 5390 is at 3.459210 -3.497135 2.417557 ESP Fit Center 5391 is at 3.831693 -3.696231 2.417557 ESP Fit Center 5392 is at 4.235860 -3.818834 2.417557 ESP Fit Center 5393 is at 4.656180 -3.860232 2.417557 ESP Fit Center 5394 is at 5.076500 -3.818834 2.417557 ESP Fit Center 5395 is at 5.480668 -3.696231 2.417557 ESP Fit Center 5396 is at 5.853151 -3.497135 2.417557 ESP Fit Center 5397 is at 2.516084 -2.334131 2.011233 ESP Fit Center 5398 is at 2.673682 -2.727791 2.011233 ESP Fit Center 5399 is at 2.902932 -3.084512 2.011233 ESP Fit Center 5400 is at 3.195550 -3.391400 2.011233 ESP Fit Center 5401 is at 3.540958 -3.637364 2.011233 ESP Fit Center 5402 is at 3.926673 -3.813514 2.011233 ESP Fit Center 5403 is at 4.338755 -3.913484 2.011233 ESP Fit Center 5404 is at 4.762309 -3.933661 2.011233 ESP Fit Center 5405 is at 5.182028 -3.873314 2.011233 ESP Fit Center 5406 is at 2.516084 -2.334131 1.597871 ESP Fit Center 5407 is at 2.673682 -2.727791 1.597871 ESP Fit Center 5408 is at 2.902932 -3.084512 1.597871 ESP Fit Center 5409 is at 3.195550 -3.391400 1.597871 ESP Fit Center 5410 is at 3.540958 -3.637364 1.597871 ESP Fit Center 5411 is at 3.926673 -3.813514 1.597871 ESP Fit Center 5412 is at 4.338755 -3.913484 1.597871 ESP Fit Center 5413 is at 4.762309 -3.933661 1.597871 ESP Fit Center 5414 is at 5.182028 -3.873314 1.597871 ESP Fit Center 5415 is at 2.543089 -2.126062 1.191547 ESP Fit Center 5416 is at 2.665692 -2.530230 1.191547 ESP Fit Center 5417 is at 2.864788 -2.902713 1.191547 ESP Fit Center 5418 is at 3.132726 -3.229196 1.191547 ESP Fit Center 5419 is at 3.459210 -3.497135 1.191547 ESP Fit Center 5420 is at 3.831693 -3.696231 1.191547 ESP Fit Center 5421 is at 4.235860 -3.818834 1.191547 ESP Fit Center 5422 is at 4.656180 -3.860232 1.191547 ESP Fit Center 5423 is at 2.694832 -2.122640 0.806098 ESP Fit Center 5424 is at 2.824370 -2.521317 0.806098 ESP Fit Center 5425 is at 3.033967 -2.884349 0.806098 ESP Fit Center 5426 is at 3.314463 -3.195871 0.806098 ESP Fit Center 5427 is at 3.653597 -3.442267 0.806098 ESP Fit Center 5428 is at 4.036550 -3.612768 0.806098 ESP Fit Center 5429 is at 4.446583 -3.699924 0.806098 ESP Fit Center 5430 is at 2.976425 -2.317123 0.454651 ESP Fit Center 5431 is at 3.162697 -2.688022 0.454651 ESP Fit Center 5432 is at 3.429483 -3.005965 0.454651 ESP Fit Center 5433 is at 5.526387 0.586730 4.301707 ESP Fit Center 5434 is at 5.937986 0.586730 4.263567 ESP Fit Center 5435 is at 5.732187 0.943185 4.263567 ESP Fit Center 5436 is at 5.320588 0.943185 4.263567 ESP Fit Center 5437 is at 5.114788 0.586730 4.263567 ESP Fit Center 5438 is at 5.320588 0.230275 4.263567 ESP Fit Center 5439 is at 5.732187 0.230275 4.263567 ESP Fit Center 5440 is at 6.335569 0.586730 4.150445 ESP Fit Center 5441 is at 6.227159 0.991321 4.150445 ESP Fit Center 5442 is at 5.930978 1.287502 4.150445 ESP Fit Center 5443 is at 5.526387 1.395911 4.150445 ESP Fit Center 5444 is at 5.121797 1.287502 4.150445 ESP Fit Center 5445 is at 4.825616 0.991321 4.150445 ESP Fit Center 5446 is at 4.717206 0.586730 4.150445 ESP Fit Center 5447 is at 4.825616 0.182139 4.150445 ESP Fit Center 5448 is at 5.121797 -0.114041 4.150445 ESP Fit Center 5449 is at 5.526387 -0.222451 4.150445 ESP Fit Center 5450 is at 5.930978 -0.114041 4.150445 ESP Fit Center 5451 is at 6.227159 0.182139 4.150445 ESP Fit Center 5452 is at 6.705595 0.586730 3.966193 ESP Fit Center 5453 is at 6.625966 1.012709 3.966193 ESP Fit Center 5454 is at 6.397833 1.381157 3.966193 ESP Fit Center 5455 is at 6.052006 1.642314 3.966193 ESP Fit Center 5456 is at 5.635191 1.760908 3.966193 ESP Fit Center 5457 is at 5.203682 1.720923 3.966193 ESP Fit Center 5458 is at 4.815756 1.527758 3.966193 ESP Fit Center 5459 is at 4.523804 1.207503 3.966193 ESP Fit Center 5460 is at 4.367257 0.803409 3.966193 ESP Fit Center 5461 is at 4.367257 0.370051 3.966193 ESP Fit Center 5462 is at 5.635191 -0.587448 3.966193 ESP Fit Center 5463 is at 6.052006 -0.468854 3.966193 ESP Fit Center 5464 is at 6.397833 -0.207697 3.966193 ESP Fit Center 5465 is at 6.625966 0.160751 3.966193 ESP Fit Center 5466 is at 7.035466 0.586730 3.717087 ESP Fit Center 5467 is at 6.974337 1.011887 3.717087 ESP Fit Center 5468 is at 6.795905 1.402599 3.717087 ESP Fit Center 5469 is at 6.514623 1.727215 3.717087 ESP Fit Center 5470 is at 6.153281 1.959436 3.717087 ESP Fit Center 5471 is at 5.741151 2.080448 3.717087 ESP Fit Center 5472 is at 5.311623 2.080448 3.717087 ESP Fit Center 5473 is at 4.899494 1.959436 3.717087 ESP Fit Center 5474 is at 4.538151 1.727215 3.717087 ESP Fit Center 5475 is at 4.256870 1.402599 3.717087 ESP Fit Center 5476 is at 4.078437 1.011887 3.717087 ESP Fit Center 5477 is at 4.017309 0.586730 3.717087 ESP Fit Center 5478 is at 6.514623 -0.553755 3.717087 ESP Fit Center 5479 is at 6.795905 -0.229139 3.717087 ESP Fit Center 5480 is at 6.974337 0.161574 3.717087 ESP Fit Center 5481 is at 7.313946 0.586730 3.411609 ESP Fit Center 5482 is at 7.265762 0.998969 3.411609 ESP Fit Center 5483 is at 7.123808 1.388985 3.411609 ESP Fit Center 5484 is at 6.895737 1.735751 3.411609 ESP Fit Center 5485 is at 6.593843 2.020572 3.411609 ESP Fit Center 5486 is at 6.234403 2.228095 3.411609 ESP Fit Center 5487 is at 5.836794 2.347132 3.411609 ESP Fit Center 5488 is at 5.422450 2.371264 3.411609 ESP Fit Center 5489 is at 5.013710 2.299192 3.411609 ESP Fit Center 5490 is at 4.632608 2.134801 3.411609 ESP Fit Center 5491 is at 4.299690 1.886953 3.411609 ESP Fit Center 5492 is at 4.032904 1.569010 3.411609 ESP Fit Center 5493 is at 3.846632 1.198111 3.411609 ESP Fit Center 5494 is at 6.895737 -0.562290 3.411609 ESP Fit Center 5495 is at 7.123808 -0.215525 3.411609 ESP Fit Center 5496 is at 7.265762 0.174491 3.411609 ESP Fit Center 5497 is at 7.531553 0.586730 3.060161 ESP Fit Center 5498 is at 7.487735 1.003628 3.060161 ESP Fit Center 5499 is at 7.358197 1.402304 3.060161 ESP Fit Center 5500 is at 7.148600 1.765337 3.060161 ESP Fit Center 5501 is at 6.868105 2.076859 3.060161 ESP Fit Center 5502 is at 6.528970 2.323255 3.060161 ESP Fit Center 5503 is at 6.146018 2.493756 3.060161 ESP Fit Center 5504 is at 5.735984 2.580911 3.060161 ESP Fit Center 5505 is at 5.316790 2.580911 3.060161 ESP Fit Center 5506 is at 4.906757 2.493756 3.060161 ESP Fit Center 5507 is at 4.523804 2.323255 3.060161 ESP Fit Center 5508 is at 4.184669 2.076859 3.060161 ESP Fit Center 5509 is at 3.904174 1.765337 3.060161 ESP Fit Center 5510 is at 3.694577 1.402304 3.060161 ESP Fit Center 5511 is at 7.148600 -0.591877 3.060161 ESP Fit Center 5512 is at 7.358197 -0.228844 3.060161 ESP Fit Center 5513 is at 7.487735 0.169833 3.060161 ESP Fit Center 5514 is at 7.680877 0.586730 2.674712 ESP Fit Center 5515 is at 7.639479 1.007050 2.674712 ESP Fit Center 5516 is at 7.516876 1.411218 2.674712 ESP Fit Center 5517 is at 7.317780 1.783700 2.674712 ESP Fit Center 5518 is at 7.049841 2.110184 2.674712 ESP Fit Center 5519 is at 6.723357 2.378123 2.674712 ESP Fit Center 5520 is at 6.350875 2.577219 2.674712 ESP Fit Center 5521 is at 5.946707 2.699822 2.674712 ESP Fit Center 5522 is at 5.526387 2.741220 2.674712 ESP Fit Center 5523 is at 5.106067 2.699822 2.674712 ESP Fit Center 5524 is at 4.701900 2.577219 2.674712 ESP Fit Center 5525 is at 4.329417 2.378123 2.674712 ESP Fit Center 5526 is at 4.002933 2.110184 2.674712 ESP Fit Center 5527 is at 3.734995 1.783700 2.674712 ESP Fit Center 5528 is at 7.516876 -0.237757 2.674712 ESP Fit Center 5529 is at 7.639479 0.166410 2.674712 ESP Fit Center 5530 is at 7.716525 1.008845 2.268388 ESP Fit Center 5531 is at 7.597060 1.415703 2.268388 ESP Fit Center 5532 is at 7.402757 1.792599 2.268388 ESP Fit Center 5533 is at 7.140636 2.125913 2.268388 ESP Fit Center 5534 is at 6.820172 2.403597 2.268388 ESP Fit Center 5535 is at 6.452947 2.615614 2.268388 ESP Fit Center 5536 is at 6.052235 2.754302 2.268388 ESP Fit Center 5537 is at 5.632516 2.814648 2.268388 ESP Fit Center 5538 is at 5.208962 2.794472 2.268388 ESP Fit Center 5539 is at 4.796880 2.694502 2.268388 ESP Fit Center 5540 is at 4.411165 2.518352 2.268388 ESP Fit Center 5541 is at 4.065757 2.272388 2.268388 ESP Fit Center 5542 is at 3.773139 1.965499 2.268388 ESP Fit Center 5543 is at 6.820172 2.403597 1.855026 ESP Fit Center 5544 is at 6.452947 2.615614 1.855026 ESP Fit Center 5545 is at 6.052235 2.754302 1.855026 ESP Fit Center 5546 is at 5.632516 2.814648 1.855026 ESP Fit Center 5547 is at 5.208962 2.794472 1.855026 ESP Fit Center 5548 is at 4.796880 2.694502 1.855026 ESP Fit Center 5549 is at 4.411165 2.518352 1.855026 ESP Fit Center 5550 is at 4.065757 2.272388 1.855026 ESP Fit Center 5551 is at 6.350875 2.577219 1.448702 ESP Fit Center 5552 is at 5.946707 2.699822 1.448702 ESP Fit Center 5553 is at 5.526387 2.741220 1.448702 ESP Fit Center 5554 is at 5.106067 2.699822 1.448702 ESP Fit Center 5555 is at 4.701900 2.577219 1.448702 ESP Fit Center 5556 is at 6.146018 2.493756 1.063253 ESP Fit Center 5557 is at 5.735984 2.580911 1.063253 ESP Fit Center 5558 is at 5.316790 2.580911 1.063253 ESP Fit Center 5559 is at 4.906757 2.493756 1.063253 ESP Fit Center 5560 is at 5.836794 2.347132 0.711805 ESP Fit Center 5561 is at 5.422450 2.371264 0.711805 ESP Fit Center 5562 is at 8.242703 0.759561 2.136489 ESP Fit Center 5563 is at 8.731827 1.169985 1.600718 ESP Fit Center 5564 is at 9.233467 0.807869 1.258028 ESP Fit Center 5565 is at 9.029374 1.175575 1.258028 ESP Fit Center 5566 is at 9.417162 0.826412 0.878876 ESP Fit Center 5567 is at 9.220697 1.207503 0.878876 ESP Fit Center 5568 is at 9.649005 0.410242 0.474784 ESP Fit Center 5569 is at 9.536277 0.818704 0.474784 ESP Fit Center 5570 is at 9.352426 1.200473 0.474784 ESP Fit Center 5571 is at 9.103363 1.543279 0.474784 ESP Fit Center 5572 is at 9.723449 -0.011784 0.058028 ESP Fit Center 5573 is at 9.686988 0.404972 0.058028 ESP Fit Center 5574 is at 9.578712 0.809064 0.058028 ESP Fit Center 5575 is at 9.401910 1.188216 0.058028 ESP Fit Center 5576 is at 9.161956 1.530906 0.058028 ESP Fit Center 5577 is at 9.686988 -0.011784 -0.358728 ESP Fit Center 5578 is at 9.649005 0.410242 -0.358728 ESP Fit Center 5579 is at 9.536277 0.818704 -0.358728 ESP Fit Center 5580 is at 9.352426 1.200473 -0.358728 ESP Fit Center 5581 is at 9.103363 1.543279 -0.358728 ESP Fit Center 5582 is at 8.797092 1.836105 -0.358728 ESP Fit Center 5583 is at 9.536277 -0.842272 -0.358728 ESP Fit Center 5584 is at 9.649005 -0.433810 -0.358728 ESP Fit Center 5585 is at 8.955659 1.544525 -0.762820 ESP Fit Center 5586 is at 8.631630 1.825298 -0.762820 ESP Fit Center 5587 is at 5.846567 1.692629 -0.762820 ESP Fit Center 5588 is at 8.045310 1.937297 -1.141972 ESP Fit Center 5589 is at 6.408107 1.854268 -1.141972 ESP Fit Center 5590 is at 6.051211 1.631812 -1.141972 ESP Fit Center 5591 is at 7.216550 1.823612 -1.484662 ESP Fit Center 5592 is at 6.796160 1.749486 -1.484662 ESP Fit Center 5593 is at 6.404196 1.580409 -1.484662 ESP Fit Center 5594 is at 6.061789 1.325497 -1.484662 ESP Fit Center 5595 is at 6.806834 1.441833 -1.780479 ESP Fit Center 5596 is at 6.433810 1.248547 -1.780479 ESP Fit Center 5597 is at 7.970211 -0.546988 2.662909 ESP Fit Center 5598 is at 8.397451 -0.546988 2.614770 ESP Fit Center 5599 is at 8.183831 -0.176987 2.614770 ESP Fit Center 5600 is at 7.756591 -0.176987 2.614770 ESP Fit Center 5601 is at 7.542971 -0.546988 2.614770 ESP Fit Center 5602 is at 7.756591 -0.916988 2.614770 ESP Fit Center 5603 is at 8.183831 -0.916988 2.614770 ESP Fit Center 5604 is at 8.803267 -0.546988 2.472769 ESP Fit Center 5605 is at 8.691659 -0.130459 2.472769 ESP Fit Center 5606 is at 8.386739 0.174461 2.472769 ESP Fit Center 5607 is at 7.970211 0.286069 2.472769 ESP Fit Center 5608 is at 7.553682 -1.268436 2.472769 ESP Fit Center 5609 is at 7.970211 -1.380044 2.472769 ESP Fit Center 5610 is at 8.386739 -1.268436 2.472769 ESP Fit Center 5611 is at 8.691659 -0.963516 2.472769 ESP Fit Center 5612 is at 9.167311 -0.546988 2.244025 ESP Fit Center 5613 is at 9.095117 -0.137555 2.244025 ESP Fit Center 5614 is at 8.887243 0.222494 2.244025 ESP Fit Center 5615 is at 8.568761 0.489732 2.244025 ESP Fit Center 5616 is at 8.178085 0.631926 2.244025 ESP Fit Center 5617 is at 7.371660 -1.583707 2.244025 ESP Fit Center 5618 is at 7.762336 -1.725901 2.244025 ESP Fit Center 5619 is at 8.178085 -1.725901 2.244025 ESP Fit Center 5620 is at 8.568761 -1.583707 2.244025 ESP Fit Center 5621 is at 8.887243 -1.316469 2.244025 ESP Fit Center 5622 is at 9.095117 -0.956420 2.244025 ESP Fit Center 5623 is at 9.471327 -0.546988 1.940009 ESP Fit Center 5624 is at 9.410521 -0.124074 1.940009 ESP Fit Center 5625 is at 9.233030 0.264577 1.940009 ESP Fit Center 5626 is at 8.953233 0.587481 1.940009 ESP Fit Center 5627 is at 8.593797 0.818476 1.940009 ESP Fit Center 5628 is at 7.346624 -1.912451 1.940009 ESP Fit Center 5629 is at 7.756580 -2.032825 1.940009 ESP Fit Center 5630 is at 8.183842 -2.032825 1.940009 ESP Fit Center 5631 is at 8.593797 -1.912451 1.940009 ESP Fit Center 5632 is at 8.953233 -1.681456 1.940009 ESP Fit Center 5633 is at 9.233030 -1.358552 1.940009 ESP Fit Center 5634 is at 9.410521 -0.969901 1.940009 ESP Fit Center 5635 is at 9.700071 -0.546988 1.575965 ESP Fit Center 5636 is at 9.649804 -0.133005 1.575965 ESP Fit Center 5637 is at 9.501926 0.256919 1.575965 ESP Fit Center 5638 is at 9.265030 0.600122 1.575965 ESP Fit Center 5639 is at 8.178722 -2.264235 1.575965 ESP Fit Center 5640 is at 8.583628 -2.164435 1.575965 ESP Fit Center 5641 is at 8.952883 -1.970635 1.575965 ESP Fit Center 5642 is at 9.265030 -1.694097 1.575965 ESP Fit Center 5643 is at 9.501926 -1.350894 1.575965 ESP Fit Center 5644 is at 9.649804 -0.960970 1.575965 ESP Fit Center 5645 is at 9.842072 -0.546988 1.170149 ESP Fit Center 5646 is at 9.795141 -0.130459 1.170149 ESP Fit Center 5647 is at 9.656700 0.265183 1.170149 ESP Fit Center 5648 is at 9.433691 0.620099 1.170149 ESP Fit Center 5649 is at 8.782381 -2.233477 1.170149 ESP Fit Center 5650 is at 9.137297 -2.010468 1.170149 ESP Fit Center 5651 is at 9.433691 -1.714074 1.170149 ESP Fit Center 5652 is at 9.656700 -1.359158 1.170149 ESP Fit Center 5653 is at 9.795141 -0.963516 1.170149 ESP Fit Center 5654 is at 9.890211 -0.546988 0.742909 ESP Fit Center 5655 is at 9.845322 -0.134244 0.742909 ESP Fit Center 5656 is at 9.712756 0.259199 0.742909 ESP Fit Center 5657 is at 9.213192 -2.010339 0.742909 ESP Fit Center 5658 is at 9.498709 -1.708922 0.742909 ESP Fit Center 5659 is at 9.712756 -1.353175 0.742909 ESP Fit Center 5660 is at 9.845322 -0.959731 0.742909 ESP Fit Center 5661 is at 9.842072 -0.546988 0.315668 ESP Fit Center 5662 is at 9.795141 -0.130459 0.315668 ESP Fit Center 5663 is at 9.433691 -1.714074 0.315668 ESP Fit Center 5664 is at 9.656700 -1.359158 0.315668 ESP Fit Center 5665 is at 9.795141 -0.963516 0.315668 ESP Fit Center 5666 is at 9.700071 -0.546988 -0.090148 ESP Fit Center 5667 is at 9.501926 -1.350894 -0.090148 ESP Fit Center 5668 is at 9.649804 -0.960970 -0.090148 ESP Fit Center 5669 is at 8.067017 1.008996 2.118965 ESP Fit Center 5670 is at 7.955409 1.425524 2.118965 ESP Fit Center 5671 is at 7.650489 1.730444 2.118965 ESP Fit Center 5672 is at 8.358867 1.418428 1.890221 ESP Fit Center 5673 is at 8.150993 1.778477 1.890221 ESP Fit Center 5674 is at 7.832511 2.045715 1.890221 ESP Fit Center 5675 is at 7.441835 2.187909 1.890221 ESP Fit Center 5676 is at 8.674271 1.431909 1.586205 ESP Fit Center 5677 is at 8.496780 1.820561 1.586205 ESP Fit Center 5678 is at 8.216983 2.143464 1.586205 ESP Fit Center 5679 is at 7.857547 2.374459 1.586205 ESP Fit Center 5680 is at 7.447592 2.494833 1.586205 ESP Fit Center 5681 is at 7.020329 2.494833 1.586205 ESP Fit Center 5682 is at 8.913554 1.422978 1.222162 ESP Fit Center 5683 is at 8.765676 1.812902 1.222162 ESP Fit Center 5684 is at 8.528779 2.156105 1.222162 ESP Fit Center 5685 is at 8.216633 2.432643 1.222162 ESP Fit Center 5686 is at 7.847377 2.626443 1.222162 ESP Fit Center 5687 is at 7.442472 2.726243 1.222162 ESP Fit Center 5688 is at 7.025449 2.726243 1.222162 ESP Fit Center 5689 is at 6.620544 2.626443 1.222162 ESP Fit Center 5690 is at 8.920449 1.821166 0.816345 ESP Fit Center 5691 is at 8.697441 2.176082 0.816345 ESP Fit Center 5692 is at 8.401047 2.472476 0.816345 ESP Fit Center 5693 is at 8.046131 2.695485 0.816345 ESP Fit Center 5694 is at 7.650489 2.833926 0.816345 ESP Fit Center 5695 is at 7.233960 2.880857 0.816345 ESP Fit Center 5696 is at 6.817432 2.833926 0.816345 ESP Fit Center 5697 is at 6.421790 2.695485 0.816345 ESP Fit Center 5698 is at 6.066874 2.472476 0.816345 ESP Fit Center 5699 is at 8.976505 1.815183 0.389105 ESP Fit Center 5700 is at 8.762459 2.170930 0.389105 ESP Fit Center 5701 is at 8.476942 2.472347 0.389105 ESP Fit Center 5702 is at 8.133305 2.705339 0.389105 ESP Fit Center 5703 is at 7.747615 2.859012 0.389105 ESP Fit Center 5704 is at 7.337907 2.926180 0.389105 ESP Fit Center 5705 is at 6.923339 2.903703 0.389105 ESP Fit Center 5706 is at 6.523295 2.792631 0.389105 ESP Fit Center 5707 is at 6.156481 2.598159 0.389105 ESP Fit Center 5708 is at 5.840049 2.329379 0.389105 ESP Fit Center 5709 is at 8.920449 1.821166 -0.038135 ESP Fit Center 5710 is at 8.697441 2.176082 -0.038135 ESP Fit Center 5711 is at 8.401047 2.472476 -0.038135 ESP Fit Center 5712 is at 8.046131 2.695485 -0.038135 ESP Fit Center 5713 is at 7.650489 2.833926 -0.038135 ESP Fit Center 5714 is at 7.233960 2.880857 -0.038135 ESP Fit Center 5715 is at 6.817432 2.833926 -0.038135 ESP Fit Center 5716 is at 6.421790 2.695485 -0.038135 ESP Fit Center 5717 is at 6.066874 2.472476 -0.038135 ESP Fit Center 5718 is at 5.770480 2.176082 -0.038135 ESP Fit Center 5719 is at 8.528779 2.156105 -0.443952 ESP Fit Center 5720 is at 8.216633 2.432643 -0.443952 ESP Fit Center 5721 is at 7.847377 2.626443 -0.443952 ESP Fit Center 5722 is at 7.442472 2.726243 -0.443952 ESP Fit Center 5723 is at 7.025449 2.726243 -0.443952 ESP Fit Center 5724 is at 6.620544 2.626443 -0.443952 ESP Fit Center 5725 is at 6.251288 2.432643 -0.443952 ESP Fit Center 5726 is at 5.939141 2.156105 -0.443952 ESP Fit Center 5727 is at 5.702245 1.812902 -0.443952 ESP Fit Center 5728 is at 8.216983 2.143464 -0.807995 ESP Fit Center 5729 is at 7.857547 2.374459 -0.807995 ESP Fit Center 5730 is at 7.447592 2.494833 -0.807995 ESP Fit Center 5731 is at 7.020329 2.494833 -0.807995 ESP Fit Center 5732 is at 6.610374 2.374459 -0.807995 ESP Fit Center 5733 is at 6.250938 2.143464 -0.807995 ESP Fit Center 5734 is at 5.971141 1.820561 -0.807995 ESP Fit Center 5735 is at 7.832511 2.045715 -1.112011 ESP Fit Center 5736 is at 7.441835 2.187909 -1.112011 ESP Fit Center 5737 is at 7.026086 2.187909 -1.112011 ESP Fit Center 5738 is at 6.635410 2.045715 -1.112011 ESP Fit Center 5739 is at 9.689274 -0.019164 -0.925253 ESP Fit Center 5740 is at 9.644385 0.393579 -0.925253 ESP Fit Center 5741 is at 9.511819 0.787023 -0.925253 ESP Fit Center 5742 is at 9.297773 1.142771 -0.925253 ESP Fit Center 5743 is at 9.012256 1.444187 -0.925253 ESP Fit Center 5744 is at 9.297773 -1.181098 -0.925253 ESP Fit Center 5745 is at 9.511819 -0.825351 -0.925253 ESP Fit Center 5746 is at 9.644385 -0.431907 -0.925253 ESP Fit Center 5747 is at 9.641136 -0.019164 -1.352494 ESP Fit Center 5748 is at 9.594204 0.397364 -1.352494 ESP Fit Center 5749 is at 9.455763 0.793006 -1.352494 ESP Fit Center 5750 is at 9.232754 1.147923 -1.352494 ESP Fit Center 5751 is at 8.936361 1.444316 -1.352494 ESP Fit Center 5752 is at 8.581444 1.667325 -1.352494 ESP Fit Center 5753 is at 8.185802 1.805766 -1.352494 ESP Fit Center 5754 is at 9.232754 -1.186251 -1.352494 ESP Fit Center 5755 is at 9.455763 -0.831334 -1.352494 ESP Fit Center 5756 is at 9.594204 -0.435692 -1.352494 ESP Fit Center 5757 is at 9.499134 -0.019164 -1.758310 ESP Fit Center 5758 is at 9.448868 0.394819 -1.758310 ESP Fit Center 5759 is at 9.300989 0.784742 -1.758310 ESP Fit Center 5760 is at 9.064093 1.127946 -1.758310 ESP Fit Center 5761 is at 8.751947 1.404483 -1.758310 ESP Fit Center 5762 is at 8.382691 1.598284 -1.758310 ESP Fit Center 5763 is at 7.977786 1.698084 -1.758310 ESP Fit Center 5764 is at 7.560762 1.698084 -1.758310 ESP Fit Center 5765 is at 7.155857 1.598284 -1.758310 ESP Fit Center 5766 is at 8.751947 -1.442811 -1.758310 ESP Fit Center 5767 is at 9.064093 -1.166273 -1.758310 ESP Fit Center 5768 is at 9.300989 -0.823070 -1.758310 ESP Fit Center 5769 is at 9.448868 -0.433147 -1.758310 ESP Fit Center 5770 is at 9.270390 -0.019164 -2.122354 ESP Fit Center 5771 is at 9.209585 0.403749 -2.122354 ESP Fit Center 5772 is at 9.032094 0.792401 -2.122354 ESP Fit Center 5773 is at 8.752296 1.115304 -2.122354 ESP Fit Center 5774 is at 8.392860 1.346300 -2.122354 ESP Fit Center 5775 is at 7.982905 1.466673 -2.122354 ESP Fit Center 5776 is at 7.555643 1.466673 -2.122354 ESP Fit Center 5777 is at 7.145688 1.346300 -2.122354 ESP Fit Center 5778 is at 6.786252 1.115304 -2.122354 ESP Fit Center 5779 is at 6.506455 0.792401 -2.122354 ESP Fit Center 5780 is at 9.032094 -0.830729 -2.122354 ESP Fit Center 5781 is at 9.209585 -0.442077 -2.122354 ESP Fit Center 5782 is at 8.966374 -0.019164 -2.426370 ESP Fit Center 5783 is at 8.894180 0.390269 -2.426370 ESP Fit Center 5784 is at 8.686306 0.750317 -2.426370 ESP Fit Center 5785 is at 8.367824 1.017555 -2.426370 ESP Fit Center 5786 is at 7.977148 1.159750 -2.426370 ESP Fit Center 5787 is at 7.561400 1.159750 -2.426370 ESP Fit Center 5788 is at 7.170724 1.017555 -2.426370 ESP Fit Center 5789 is at 6.852242 0.750317 -2.426370 ESP Fit Center 5790 is at 8.894180 -0.428596 -2.426370 ESP Fit Center 5791 is at 8.602331 -0.019164 -2.655114 ESP Fit Center 5792 is at 8.490722 0.397364 -2.655114 ESP Fit Center 5793 is at 8.185802 0.702284 -2.655114 ESP Fit Center 5794 is at 7.769274 0.813893 -2.655114 ESP Fit Center 5795 is at 7.352746 0.702284 -2.655114 ESP Fit Center 5796 is at 8.637380 -2.960317 1.120723 ESP Fit Center 5797 is at 8.587822 -3.384305 1.120723 ESP Fit Center 5798 is at 7.520733 -4.909398 0.778033 ESP Fit Center 5799 is at 7.898304 -4.724191 0.778033 ESP Fit Center 5800 is at 8.230864 -4.466770 0.778033 ESP Fit Center 5801 is at 8.504798 -4.147675 0.778033 ESP Fit Center 5802 is at 8.708891 -3.779970 0.778033 ESP Fit Center 5803 is at 4.794316 -3.993738 0.398881 ESP Fit Center 5804 is at 5.026117 -4.354427 0.398881 ESP Fit Center 5805 is at 5.321990 -4.664730 0.398881 ESP Fit Center 5806 is at 5.671242 -4.913431 0.398881 ESP Fit Center 5807 is at 6.906183 -5.213025 0.398881 ESP Fit Center 5808 is at 7.330571 -5.152007 0.398881 ESP Fit Center 5809 is at 7.735743 -5.011775 0.398881 ESP Fit Center 5810 is at 8.107053 -4.797399 0.398881 ESP Fit Center 5811 is at 8.431083 -4.516626 0.398881 ESP Fit Center 5812 is at 8.696120 -4.179604 0.398881 ESP Fit Center 5813 is at 4.886730 -4.349570 -0.005212 ESP Fit Center 5814 is at 7.918880 -5.041638 -0.005212 ESP Fit Center 5815 is at 8.272515 -4.808206 -0.005212 ESP Fit Center 5816 is at 8.578786 -4.515380 -0.005212 ESP Fit Center 5817 is at 4.720412 -4.160317 -0.421967 ESP Fit Center 5818 is at 8.341563 -4.798823 -0.421967 ESP Fit Center 5819 is at 8.637380 -4.503007 -0.421967 ESP Fit Center 5820 is at 8.272515 -4.808206 -0.838723 ESP Fit Center 5821 is at 8.578786 -4.515380 -0.838723 ESP Fit Center 5822 is at 8.431083 -4.516626 -1.242815 ESP Fit Center 5823 is at 8.207251 -4.142086 -1.964657 ESP Fit Center 5824 is at 8.116977 -3.761874 -2.260474 ESP Fit Center 5825 is at 7.926504 -3.370741 -2.500428 ESP Fit Center 5826 is at 7.509748 -3.370741 -2.677229 ESP Fit Center 5827 is at 6.367291 0.830359 -2.342377 ESP Fit Center 5828 is at 3.586997 -1.949935 -2.342377 ESP Fit Center 5829 is at 3.695273 -2.354028 -2.342377 ESP Fit Center 5830 is at 3.872074 -2.733180 -2.342377 ESP Fit Center 5831 is at 6.680909 0.714679 -2.759133 ESP Fit Center 5832 is at 3.596512 -1.745046 -2.759133 ESP Fit Center 5833 is at 3.672172 -2.161968 -2.759133 ESP Fit Center 5834 is at 7.424178 -3.381069 -2.759133 ESP Fit Center 5835 is at 7.730449 -3.088243 -2.759133 ESP Fit Center 5836 is at 6.482234 0.658510 -3.163225 ESP Fit Center 5837 is at 3.705485 -1.747556 -3.163225 ESP Fit Center 5838 is at 3.786627 -2.168560 -3.163225 ESP Fit Center 5839 is at 7.582746 -3.089489 -3.163225 ESP Fit Center 5840 is at 3.882738 -1.743454 -3.542377 ESP Fit Center 5841 is at 4.124460 -1.746617 -3.885067 ESP Fit Center 5842 is at 7.358913 -2.714949 -3.885067 ESP Fit Center 5843 is at 6.264405 -0.022756 -4.180884 ESP Fit Center 5844 is at 4.422214 -1.743243 -4.180884 ESP Fit Center 5845 is at 7.268640 -2.334737 -4.180884 ESP Fit Center 5846 is at 6.550535 -0.493949 -4.420838 ESP Fit Center 5847 is at 6.158913 -0.351410 -4.420838 ESP Fit Center 5848 is at 4.750535 -1.533180 -4.420838 ESP Fit Center 5849 is at 7.078167 -1.943604 -4.420838 ESP Fit Center 5850 is at 6.771384 -1.533180 -4.597639 ESP Fit Center 5851 is at 6.661411 -1.122755 -4.597639 ESP Fit Center 5852 is at 6.360960 -0.822304 -4.597639 ESP Fit Center 5853 is at 5.950535 -0.712331 -4.597639 ESP Fit Center 5854 is at 5.540111 -0.822304 -4.597639 ESP Fit Center 5855 is at 5.239660 -1.122755 -4.597639 ESP Fit Center 5856 is at 5.129687 -1.533180 -4.597639 ESP Fit Center 5857 is at 6.661411 -1.943604 -4.597639 ESP Fit Center 5858 is at 6.367291 -1.533180 -4.705916 ESP Fit Center 5859 is at 6.158913 -1.172259 -4.705916 ESP Fit Center 5860 is at 5.742158 -1.172259 -4.705916 ESP Fit Center 5861 is at 5.533780 -1.533180 -4.705916 ESP Fit Center 5862 is at 5.950535 -1.533180 -4.742377 ESP Fit Center 5863 is at 4.205858 -3.567636 0.525907 ESP Fit Center 5864 is at 4.615814 -3.688010 0.525907 ESP Fit Center 5865 is at 3.149851 -2.616155 0.161864 ESP Fit Center 5866 is at 3.297729 -3.006079 0.161864 ESP Fit Center 5867 is at 3.534626 -3.349282 0.161864 ESP Fit Center 5868 is at 3.846772 -3.625820 0.161864 ESP Fit Center 5869 is at 4.216028 -3.819620 0.161864 ESP Fit Center 5870 is at 4.620933 -3.919420 0.161864 ESP Fit Center 5871 is at 2.957583 -2.202173 -0.243953 ESP Fit Center 5872 is at 3.004515 -2.618701 -0.243953 ESP Fit Center 5873 is at 3.142956 -3.014343 -0.243953 ESP Fit Center 5874 is at 3.365964 -3.369259 -0.243953 ESP Fit Center 5875 is at 3.662358 -3.665653 -0.243953 ESP Fit Center 5876 is at 4.017274 -3.888662 -0.243953 ESP Fit Center 5877 is at 4.412916 -4.027103 -0.243953 ESP Fit Center 5878 is at 2.920700 -1.994584 -0.671193 ESP Fit Center 5879 is at 2.920700 -2.409761 -0.671193 ESP Fit Center 5880 is at 3.009951 -2.815231 -0.671193 ESP Fit Center 5881 is at 3.184279 -3.192036 -0.671193 ESP Fit Center 5882 is at 3.435533 -3.522555 -0.671193 ESP Fit Center 5883 is at 3.751965 -3.791335 -0.671193 ESP Fit Center 5884 is at 4.118779 -3.985808 -0.671193 ESP Fit Center 5885 is at 4.518823 -4.096879 -0.671193 ESP Fit Center 5886 is at 3.004515 -1.785644 -1.098433 ESP Fit Center 5887 is at 2.957583 -2.202173 -1.098433 ESP Fit Center 5888 is at 3.004515 -2.618701 -1.098433 ESP Fit Center 5889 is at 3.142956 -3.014343 -1.098433 ESP Fit Center 5890 is at 3.365964 -3.369259 -1.098433 ESP Fit Center 5891 is at 3.662358 -3.665653 -1.098433 ESP Fit Center 5892 is at 4.017274 -3.888662 -1.098433 ESP Fit Center 5893 is at 4.412916 -4.027103 -1.098433 ESP Fit Center 5894 is at 3.297729 -1.398266 -1.504250 ESP Fit Center 5895 is at 3.149851 -1.788190 -1.504250 ESP Fit Center 5896 is at 3.099584 -2.202173 -1.504250 ESP Fit Center 5897 is at 3.149851 -2.616155 -1.504250 ESP Fit Center 5898 is at 3.297729 -3.006079 -1.504250 ESP Fit Center 5899 is at 3.534626 -3.349282 -1.504250 ESP Fit Center 5900 is at 3.846772 -3.625820 -1.504250 ESP Fit Center 5901 is at 4.216028 -3.819620 -1.504250 ESP Fit Center 5902 is at 4.620933 -3.919420 -1.504250 ESP Fit Center 5903 is at 3.566625 -1.390608 -1.868293 ESP Fit Center 5904 is at 3.389134 -1.779259 -1.868293 ESP Fit Center 5905 is at 3.328328 -2.202173 -1.868293 ESP Fit Center 5906 is at 3.389134 -2.625086 -1.868293 ESP Fit Center 5907 is at 3.566625 -3.013737 -1.868293 ESP Fit Center 5908 is at 3.846422 -3.336641 -1.868293 ESP Fit Center 5909 is at 4.205858 -3.567636 -1.868293 ESP Fit Center 5910 is at 4.615814 -3.688010 -1.868293 ESP Fit Center 5911 is at 3.632344 -2.202173 -2.172309 ESP Fit Center 5912 is at 3.704538 -2.611605 -2.172309 ESP Fit Center 5913 is at 3.912413 -2.971654 -2.172309 ESP Fit Center 5914 is at 5.600023 -5.002332 0.220996 ESP Fit Center 5915 is at 5.959459 -5.233328 0.220996 ESP Fit Center 5916 is at 6.369414 -5.353702 0.220996 ESP Fit Center 5917 is at 6.796676 -5.353702 0.220996 ESP Fit Center 5918 is at 5.051330 -4.671770 -0.143048 ESP Fit Center 5919 is at 5.288226 -5.014974 -0.143048 ESP Fit Center 5920 is at 5.600372 -5.291511 -0.143048 ESP Fit Center 5921 is at 5.969628 -5.485312 -0.143048 ESP Fit Center 5922 is at 6.374533 -5.585112 -0.143048 ESP Fit Center 5923 is at 6.791556 -5.585112 -0.143048 ESP Fit Center 5924 is at 7.196462 -5.485312 -0.143048 ESP Fit Center 5925 is at 7.565717 -5.291511 -0.143048 ESP Fit Center 5926 is at 4.758115 -4.284393 -0.548865 ESP Fit Center 5927 is at 4.896556 -4.680035 -0.548865 ESP Fit Center 5928 is at 5.119565 -5.034951 -0.548865 ESP Fit Center 5929 is at 5.415958 -5.331345 -0.548865 ESP Fit Center 5930 is at 5.770875 -5.554353 -0.548865 ESP Fit Center 5931 is at 6.166516 -5.692794 -0.548865 ESP Fit Center 5932 is at 6.583045 -5.739726 -0.548865 ESP Fit Center 5933 is at 6.999573 -5.692794 -0.548865 ESP Fit Center 5934 is at 7.395215 -5.554353 -0.548865 ESP Fit Center 5935 is at 7.750131 -5.331345 -0.548865 ESP Fit Center 5936 is at 8.046525 -5.034951 -0.548865 ESP Fit Center 5937 is at 4.763551 -4.480923 -0.976105 ESP Fit Center 5938 is at 4.937879 -4.857728 -0.976105 ESP Fit Center 5939 is at 5.189133 -5.188247 -0.976105 ESP Fit Center 5940 is at 5.505566 -5.457027 -0.976105 ESP Fit Center 5941 is at 5.872380 -5.651500 -0.976105 ESP Fit Center 5942 is at 6.272423 -5.762571 -0.976105 ESP Fit Center 5943 is at 6.686992 -5.785048 -0.976105 ESP Fit Center 5944 is at 7.096699 -5.717880 -0.976105 ESP Fit Center 5945 is at 7.482389 -5.564207 -0.976105 ESP Fit Center 5946 is at 7.826026 -5.331215 -0.976105 ESP Fit Center 5947 is at 8.111544 -5.029799 -0.976105 ESP Fit Center 5948 is at 4.758115 -4.284393 -1.403345 ESP Fit Center 5949 is at 4.896556 -4.680035 -1.403345 ESP Fit Center 5950 is at 5.119565 -5.034951 -1.403345 ESP Fit Center 5951 is at 5.415958 -5.331345 -1.403345 ESP Fit Center 5952 is at 5.770875 -5.554353 -1.403345 ESP Fit Center 5953 is at 6.166516 -5.692794 -1.403345 ESP Fit Center 5954 is at 6.583045 -5.739726 -1.403345 ESP Fit Center 5955 is at 6.999573 -5.692794 -1.403345 ESP Fit Center 5956 is at 7.395215 -5.554353 -1.403345 ESP Fit Center 5957 is at 7.750131 -5.331345 -1.403345 ESP Fit Center 5958 is at 8.046525 -5.034951 -1.403345 ESP Fit Center 5959 is at 8.269534 -4.680035 -1.403345 ESP Fit Center 5960 is at 4.853185 -3.867864 -1.809162 ESP Fit Center 5961 is at 4.903451 -4.281847 -1.809162 ESP Fit Center 5962 is at 5.051330 -4.671770 -1.809162 ESP Fit Center 5963 is at 5.288226 -5.014974 -1.809162 ESP Fit Center 5964 is at 5.600372 -5.291511 -1.809162 ESP Fit Center 5965 is at 5.969628 -5.485312 -1.809162 ESP Fit Center 5966 is at 6.374533 -5.585112 -1.809162 ESP Fit Center 5967 is at 6.791556 -5.585112 -1.809162 ESP Fit Center 5968 is at 7.196462 -5.485312 -1.809162 ESP Fit Center 5969 is at 7.565717 -5.291511 -1.809162 ESP Fit Center 5970 is at 7.877864 -5.014974 -1.809162 ESP Fit Center 5971 is at 8.114760 -4.671770 -1.809162 ESP Fit Center 5972 is at 8.262638 -4.281847 -1.809162 ESP Fit Center 5973 is at 5.142734 -4.290778 -2.173205 ESP Fit Center 5974 is at 5.320225 -4.679429 -2.173205 ESP Fit Center 5975 is at 5.600023 -5.002332 -2.173205 ESP Fit Center 5976 is at 5.959459 -5.233328 -2.173205 ESP Fit Center 5977 is at 6.369414 -5.353702 -2.173205 ESP Fit Center 5978 is at 6.796676 -5.353702 -2.173205 ESP Fit Center 5979 is at 7.206631 -5.233328 -2.173205 ESP Fit Center 5980 is at 7.566067 -5.002332 -2.173205 ESP Fit Center 5981 is at 7.845864 -4.679429 -2.173205 ESP Fit Center 5982 is at 8.023356 -4.290778 -2.173205 ESP Fit Center 5983 is at 7.780145 -3.867864 -2.477221 ESP Fit Center 5984 is at 5.458138 -4.277297 -2.477221 ESP Fit Center 5985 is at 5.666013 -4.637346 -2.477221 ESP Fit Center 5986 is at 5.984495 -4.904584 -2.477221 ESP Fit Center 5987 is at 6.375171 -5.046778 -2.477221 ESP Fit Center 5988 is at 6.790919 -5.046778 -2.477221 ESP Fit Center 5989 is at 7.181595 -4.904584 -2.477221 ESP Fit Center 5990 is at 7.500077 -4.637346 -2.477221 ESP Fit Center 5991 is at 7.707951 -4.277297 -2.477221 ESP Fit Center 5992 is at 7.416102 -3.867864 -2.705965 ESP Fit Center 5993 is at 6.166516 -4.589313 -2.705965 ESP Fit Center 5994 is at 6.583045 -4.700921 -2.705965 ESP Fit Center 5995 is at 6.999573 -4.589313 -2.705965 ESP Fit Center 5996 is at 7.304493 -4.284393 -2.705965 ESP Fit Center 5997 is at 7.010285 -3.867864 -2.847966 ESP Fit Center 5998 is at 6.369425 -4.237865 -2.847966 ESP Fit Center 5999 is at 6.796665 -4.237865 -2.847966 ESP Fit Center 6000 is at 6.689827 -3.174953 2.553563 ESP Fit Center 6001 is at 7.117068 -3.174953 2.505425 ESP Fit Center 6002 is at 6.903447 -2.804952 2.505425 ESP Fit Center 6003 is at 6.262587 -3.174953 2.505425 ESP Fit Center 6004 is at 6.476207 -3.544954 2.505425 ESP Fit Center 6005 is at 6.903447 -3.544954 2.505425 ESP Fit Center 6006 is at 7.522884 -3.174953 2.363423 ESP Fit Center 6007 is at 7.411276 -2.758425 2.363423 ESP Fit Center 6008 is at 7.106356 -2.453505 2.363423 ESP Fit Center 6009 is at 5.968379 -3.591481 2.363423 ESP Fit Center 6010 is at 6.273299 -3.896401 2.363423 ESP Fit Center 6011 is at 6.689827 -4.008010 2.363423 ESP Fit Center 6012 is at 7.106356 -3.896401 2.363423 ESP Fit Center 6013 is at 7.411276 -3.591481 2.363423 ESP Fit Center 6014 is at 7.886928 -3.174953 2.134679 ESP Fit Center 6015 is at 7.814734 -2.765521 2.134679 ESP Fit Center 6016 is at 7.606859 -2.405472 2.134679 ESP Fit Center 6017 is at 7.288378 -2.138234 2.134679 ESP Fit Center 6018 is at 5.772795 -3.944434 2.134679 ESP Fit Center 6019 is at 6.091277 -4.211672 2.134679 ESP Fit Center 6020 is at 6.481953 -4.353867 2.134679 ESP Fit Center 6021 is at 6.897702 -4.353867 2.134679 ESP Fit Center 6022 is at 7.288378 -4.211672 2.134679 ESP Fit Center 6023 is at 7.606859 -3.944434 2.134679 ESP Fit Center 6024 is at 7.814734 -3.584386 2.134679 ESP Fit Center 6025 is at 8.190944 -3.174953 1.830663 ESP Fit Center 6026 is at 8.130138 -2.752040 1.830663 ESP Fit Center 6027 is at 7.952647 -2.363388 1.830663 ESP Fit Center 6028 is at 5.427008 -3.986518 1.830663 ESP Fit Center 6029 is at 5.706805 -4.309421 1.830663 ESP Fit Center 6030 is at 6.066241 -4.540417 1.830663 ESP Fit Center 6031 is at 6.476196 -4.660790 1.830663 ESP Fit Center 6032 is at 6.903459 -4.660790 1.830663 ESP Fit Center 6033 is at 7.313414 -4.540417 1.830663 ESP Fit Center 6034 is at 7.672850 -4.309421 1.830663 ESP Fit Center 6035 is at 7.952647 -3.986518 1.830663 ESP Fit Center 6036 is at 8.130138 -3.597866 1.830663 ESP Fit Center 6037 is at 8.419688 -3.174953 1.466620 ESP Fit Center 6038 is at 8.369421 -2.760970 1.466620 ESP Fit Center 6039 is at 8.221543 -2.371047 1.466620 ESP Fit Center 6040 is at 5.158112 -3.978859 1.466620 ESP Fit Center 6041 is at 5.395008 -4.322063 1.466620 ESP Fit Center 6042 is at 5.707155 -4.598600 1.466620 ESP Fit Center 6043 is at 6.076410 -4.792400 1.466620 ESP Fit Center 6044 is at 6.481316 -4.892201 1.466620 ESP Fit Center 6045 is at 6.898339 -4.892201 1.466620 ESP Fit Center 6046 is at 7.303244 -4.792400 1.466620 ESP Fit Center 6047 is at 7.672500 -4.598600 1.466620 ESP Fit Center 6048 is at 7.984646 -4.322063 1.466620 ESP Fit Center 6049 is at 8.221543 -3.978859 1.466620 ESP Fit Center 6050 is at 8.369421 -3.588936 1.466620 ESP Fit Center 6051 is at 5.003338 -3.987123 1.060803 ESP Fit Center 6052 is at 5.226347 -4.342040 1.060803 ESP Fit Center 6053 is at 5.522741 -4.638433 1.060803 ESP Fit Center 6054 is at 5.877657 -4.861442 1.060803 ESP Fit Center 6055 is at 6.273299 -4.999883 1.060803 ESP Fit Center 6056 is at 6.689827 -5.046815 1.060803 ESP Fit Center 6057 is at 7.106356 -4.999883 1.060803 ESP Fit Center 6058 is at 7.501998 -4.861442 1.060803 ESP Fit Center 6059 is at 7.856914 -4.638433 1.060803 ESP Fit Center 6060 is at 8.153308 -4.342040 1.060803 ESP Fit Center 6061 is at 5.612348 -4.764116 0.633563 ESP Fit Center 6062 is at 5.979162 -4.958588 0.633563 ESP Fit Center 6063 is at 8.664861 -2.693203 1.108745 ESP Fit Center 6064 is at 9.028905 -2.693203 0.880001 ESP Fit Center 6065 is at 8.956711 -2.283771 0.880001 ESP Fit Center 6066 is at 8.956711 -3.102636 0.880001 ESP Fit Center 6067 is at 9.332921 -2.693203 0.575985 ESP Fit Center 6068 is at 9.272115 -2.270290 0.575985 ESP Fit Center 6069 is at 8.814826 -3.827671 0.575985 ESP Fit Center 6070 is at 9.094624 -3.504768 0.575985 ESP Fit Center 6071 is at 9.272115 -3.116117 0.575985 ESP Fit Center 6072 is at 9.561664 -2.693203 0.211941 ESP Fit Center 6073 is at 9.511398 -2.279221 0.211941 ESP Fit Center 6074 is at 9.363519 -1.889297 0.211941 ESP Fit Center 6075 is at 8.814477 -4.116850 0.211941 ESP Fit Center 6076 is at 9.126623 -3.840313 0.211941 ESP Fit Center 6077 is at 9.363519 -3.497109 0.211941 ESP Fit Center 6078 is at 9.511398 -3.107186 0.211941 ESP Fit Center 6079 is at 9.703666 -2.693203 -0.193876 ESP Fit Center 6080 is at 9.656734 -2.276675 -0.193876 ESP Fit Center 6081 is at 9.518293 -1.881033 -0.193876 ESP Fit Center 6082 is at 8.998891 -4.156684 -0.193876 ESP Fit Center 6083 is at 9.295285 -3.860290 -0.193876 ESP Fit Center 6084 is at 9.518293 -3.505374 -0.193876 ESP Fit Center 6085 is at 9.656734 -3.109732 -0.193876 ESP Fit Center 6086 is at 9.751804 -2.693203 -0.621116 ESP Fit Center 6087 is at 9.706916 -2.280460 -0.621116 ESP Fit Center 6088 is at 9.574349 -1.887016 -0.621116 ESP Fit Center 6089 is at 9.360303 -1.531269 -0.621116 ESP Fit Center 6090 is at 8.731148 -4.389546 -0.621116 ESP Fit Center 6091 is at 9.074786 -4.156555 -0.621116 ESP Fit Center 6092 is at 9.360303 -3.855138 -0.621116 ESP Fit Center 6093 is at 9.574349 -3.499390 -0.621116 ESP Fit Center 6094 is at 9.706916 -3.105947 -0.621116 ESP Fit Center 6095 is at 9.703666 -2.693203 -1.048356 ESP Fit Center 6096 is at 9.656734 -2.276675 -1.048356 ESP Fit Center 6097 is at 9.518293 -1.881033 -1.048356 ESP Fit Center 6098 is at 9.295285 -1.526117 -1.048356 ESP Fit Center 6099 is at 8.643975 -4.379692 -1.048356 ESP Fit Center 6100 is at 8.998891 -4.156684 -1.048356 ESP Fit Center 6101 is at 9.295285 -3.860290 -1.048356 ESP Fit Center 6102 is at 9.518293 -3.505374 -1.048356 ESP Fit Center 6103 is at 9.656734 -3.109732 -1.048356 ESP Fit Center 6104 is at 9.561664 -2.693203 -1.454173 ESP Fit Center 6105 is at 9.511398 -2.279221 -1.454173 ESP Fit Center 6106 is at 9.363519 -1.889297 -1.454173 ESP Fit Center 6107 is at 9.126623 -1.546094 -1.454173 ESP Fit Center 6108 is at 8.814477 -4.116850 -1.454173 ESP Fit Center 6109 is at 9.126623 -3.840313 -1.454173 ESP Fit Center 6110 is at 9.363519 -3.497109 -1.454173 ESP Fit Center 6111 is at 9.511398 -3.107186 -1.454173 ESP Fit Center 6112 is at 9.332921 -2.693203 -1.818216 ESP Fit Center 6113 is at 9.272115 -2.270290 -1.818216 ESP Fit Center 6114 is at 9.094624 -1.881639 -1.818216 ESP Fit Center 6115 is at 8.814826 -1.558735 -1.818216 ESP Fit Center 6116 is at 8.455391 -4.058667 -1.818216 ESP Fit Center 6117 is at 8.814826 -3.827671 -1.818216 ESP Fit Center 6118 is at 9.094624 -3.504768 -1.818216 ESP Fit Center 6119 is at 9.272115 -3.116117 -1.818216 ESP Fit Center 6120 is at 9.028905 -2.693203 -2.122232 ESP Fit Center 6121 is at 8.956711 -2.283771 -2.122232 ESP Fit Center 6122 is at 8.748836 -1.923722 -2.122232 ESP Fit Center 6123 is at 8.430354 -3.729923 -2.122232 ESP Fit Center 6124 is at 8.748836 -3.462685 -2.122232 ESP Fit Center 6125 is at 8.956711 -3.102636 -2.122232 ESP Fit Center 6126 is at 8.664861 -2.693203 -2.350976 ESP Fit Center 6127 is at 8.553253 -2.276675 -2.350976 ESP Fit Center 6128 is at 8.248333 -3.414652 -2.350976 ESP Fit Center 6129 is at 8.553253 -3.109732 -2.350976 ESP Fit Center 6130 is at 8.259044 -2.693203 -2.492977 ESP Fit Center 6131 is at 8.045424 -3.063204 -2.492977 ESP Fit Center 6132 is at 4.418809 -3.565069 -2.090635 ESP Fit Center 6133 is at 4.730955 -3.841607 -2.090635 ESP Fit Center 6134 is at 3.888698 -2.834488 -2.496452 ESP Fit Center 6135 is at 4.027139 -3.230130 -2.496452 ESP Fit Center 6136 is at 4.250147 -3.585047 -2.496452 ESP Fit Center 6137 is at 4.546541 -3.881440 -2.496452 ESP Fit Center 6138 is at 4.901457 -4.104449 -2.496452 ESP Fit Center 6139 is at 5.297099 -4.242890 -2.496452 ESP Fit Center 6140 is at 3.804883 -2.625548 -2.923692 ESP Fit Center 6141 is at 3.894134 -3.031019 -2.923692 ESP Fit Center 6142 is at 4.068462 -3.407823 -2.923692 ESP Fit Center 6143 is at 4.319716 -3.738343 -2.923692 ESP Fit Center 6144 is at 4.636148 -4.007123 -2.923692 ESP Fit Center 6145 is at 5.002962 -4.201595 -2.923692 ESP Fit Center 6146 is at 5.403006 -4.312667 -2.923692 ESP Fit Center 6147 is at 5.817574 -4.335144 -2.923692 ESP Fit Center 6148 is at 6.227282 -4.267976 -2.923692 ESP Fit Center 6149 is at 6.612972 -4.114303 -2.923692 ESP Fit Center 6150 is at 6.956609 -3.881311 -2.923692 ESP Fit Center 6151 is at 7.242126 -3.579894 -2.923692 ESP Fit Center 6152 is at 3.841766 -2.417960 -3.350932 ESP Fit Center 6153 is at 3.888698 -2.834488 -3.350932 ESP Fit Center 6154 is at 4.027139 -3.230130 -3.350932 ESP Fit Center 6155 is at 4.250147 -3.585047 -3.350932 ESP Fit Center 6156 is at 4.546541 -3.881440 -3.350932 ESP Fit Center 6157 is at 4.901457 -4.104449 -3.350932 ESP Fit Center 6158 is at 5.297099 -4.242890 -3.350932 ESP Fit Center 6159 is at 5.713628 -4.289821 -3.350932 ESP Fit Center 6160 is at 6.130156 -4.242890 -3.350932 ESP Fit Center 6161 is at 6.525798 -4.104449 -3.350932 ESP Fit Center 6162 is at 6.880714 -3.881440 -3.350932 ESP Fit Center 6163 is at 7.177108 -3.585047 -3.350932 ESP Fit Center 6164 is at 7.400117 -3.230130 -3.350932 ESP Fit Center 6165 is at 4.034034 -2.003977 -3.756749 ESP Fit Center 6166 is at 3.983767 -2.417960 -3.756749 ESP Fit Center 6167 is at 4.034034 -2.831943 -3.756749 ESP Fit Center 6168 is at 4.181912 -3.221866 -3.756749 ESP Fit Center 6169 is at 4.418809 -3.565069 -3.756749 ESP Fit Center 6170 is at 4.730955 -3.841607 -3.756749 ESP Fit Center 6171 is at 5.100211 -4.035407 -3.756749 ESP Fit Center 6172 is at 5.505116 -4.135207 -3.756749 ESP Fit Center 6173 is at 5.922139 -4.135207 -3.756749 ESP Fit Center 6174 is at 6.327045 -4.035407 -3.756749 ESP Fit Center 6175 is at 6.696300 -3.841607 -3.756749 ESP Fit Center 6176 is at 7.008447 -3.565069 -3.756749 ESP Fit Center 6177 is at 7.245343 -3.221866 -3.756749 ESP Fit Center 6178 is at 7.393221 -2.831943 -3.756749 ESP Fit Center 6179 is at 4.273317 -1.995047 -4.120792 ESP Fit Center 6180 is at 4.212511 -2.417960 -4.120792 ESP Fit Center 6181 is at 4.273317 -2.840873 -4.120792 ESP Fit Center 6182 is at 4.450808 -3.229525 -4.120792 ESP Fit Center 6183 is at 4.730605 -3.552428 -4.120792 ESP Fit Center 6184 is at 5.090041 -3.783423 -4.120792 ESP Fit Center 6185 is at 5.499996 -3.903797 -4.120792 ESP Fit Center 6186 is at 5.927259 -3.903797 -4.120792 ESP Fit Center 6187 is at 6.337214 -3.783423 -4.120792 ESP Fit Center 6188 is at 6.696650 -3.552428 -4.120792 ESP Fit Center 6189 is at 6.976447 -3.229525 -4.120792 ESP Fit Center 6190 is at 7.153938 -2.840873 -4.120792 ESP Fit Center 6191 is at 6.910728 -2.417960 -4.424808 ESP Fit Center 6192 is at 4.588721 -2.008527 -4.424808 ESP Fit Center 6193 is at 4.516527 -2.417960 -4.424808 ESP Fit Center 6194 is at 4.588721 -2.827392 -4.424808 ESP Fit Center 6195 is at 4.796596 -3.187441 -4.424808 ESP Fit Center 6196 is at 5.115077 -3.454679 -4.424808 ESP Fit Center 6197 is at 5.505753 -3.596874 -4.424808 ESP Fit Center 6198 is at 5.921502 -3.596874 -4.424808 ESP Fit Center 6199 is at 6.312178 -3.454679 -4.424808 ESP Fit Center 6200 is at 6.630660 -3.187441 -4.424808 ESP Fit Center 6201 is at 6.838534 -2.827392 -4.424808 ESP Fit Center 6202 is at 6.546684 -2.417960 -4.653552 ESP Fit Center 6203 is at 6.435076 -2.001432 -4.653552 ESP Fit Center 6204 is at 5.297099 -1.696512 -4.653552 ESP Fit Center 6205 is at 4.992179 -2.001432 -4.653552 ESP Fit Center 6206 is at 4.880571 -2.417960 -4.653552 ESP Fit Center 6207 is at 4.992179 -2.834488 -4.653552 ESP Fit Center 6208 is at 5.297099 -3.139408 -4.653552 ESP Fit Center 6209 is at 5.713628 -3.251017 -4.653552 ESP Fit Center 6210 is at 6.130156 -3.139408 -4.653552 ESP Fit Center 6211 is at 6.435076 -2.834488 -4.653552 ESP Fit Center 6212 is at 6.140868 -2.417960 -4.795554 ESP Fit Center 6213 is at 5.927248 -2.047959 -4.795554 ESP Fit Center 6214 is at 5.500008 -2.047959 -4.795554 ESP Fit Center 6215 is at 5.286387 -2.417960 -4.795554 ESP Fit Center 6216 is at 5.500008 -2.787961 -4.795554 ESP Fit Center 6217 is at 5.927248 -2.787961 -4.795554 ESP Fit Center 6218 is at 5.713628 -2.417960 -4.843692 ESP Fit Center 6219 is at 8.823192 -1.221065 -2.193028 ESP Fit Center 6220 is at 8.776261 -1.637594 -2.193028 ESP Fit Center 6221 is at 8.871331 -1.221065 -2.620269 ESP Fit Center 6222 is at 8.826442 -0.808322 -2.620269 ESP Fit Center 6223 is at 8.693876 -0.414878 -2.620269 ESP Fit Center 6224 is at 7.055277 0.696119 -2.620269 ESP Fit Center 6225 is at 8.194312 -2.684417 -2.620269 ESP Fit Center 6226 is at 8.479829 -2.383000 -2.620269 ESP Fit Center 6227 is at 8.693876 -2.027253 -2.620269 ESP Fit Center 6228 is at 8.826442 -1.633809 -2.620269 ESP Fit Center 6229 is at 8.823192 -1.221065 -3.047509 ESP Fit Center 6230 is at 8.776261 -0.804537 -3.047509 ESP Fit Center 6231 is at 8.637820 -0.408895 -3.047509 ESP Fit Center 6232 is at 8.414811 -0.053979 -3.047509 ESP Fit Center 6233 is at 8.118417 0.242415 -3.047509 ESP Fit Center 6234 is at 7.763501 0.465424 -3.047509 ESP Fit Center 6235 is at 7.367859 0.603865 -3.047509 ESP Fit Center 6236 is at 6.951331 0.650796 -3.047509 ESP Fit Center 6237 is at 8.118417 -2.684546 -3.047509 ESP Fit Center 6238 is at 8.414811 -2.388152 -3.047509 ESP Fit Center 6239 is at 8.637820 -2.033236 -3.047509 ESP Fit Center 6240 is at 8.776261 -1.637594 -3.047509 ESP Fit Center 6241 is at 8.681191 -1.221065 -3.453325 ESP Fit Center 6242 is at 8.630924 -0.807083 -3.453325 ESP Fit Center 6243 is at 8.483046 -0.417159 -3.453325 ESP Fit Center 6244 is at 8.246150 -0.073956 -3.453325 ESP Fit Center 6245 is at 7.934003 0.202582 -3.453325 ESP Fit Center 6246 is at 7.564748 0.396382 -3.453325 ESP Fit Center 6247 is at 7.159842 0.496182 -3.453325 ESP Fit Center 6248 is at 6.742819 0.496182 -3.453325 ESP Fit Center 6249 is at 7.934003 -2.644713 -3.453325 ESP Fit Center 6250 is at 8.246150 -2.368175 -3.453325 ESP Fit Center 6251 is at 8.483046 -2.024972 -3.453325 ESP Fit Center 6252 is at 8.630924 -1.635048 -3.453325 ESP Fit Center 6253 is at 8.452447 -1.221065 -3.817369 ESP Fit Center 6254 is at 8.391641 -0.798152 -3.817369 ESP Fit Center 6255 is at 8.214150 -0.409501 -3.817369 ESP Fit Center 6256 is at 7.934353 -0.086597 -3.817369 ESP Fit Center 6257 is at 7.574917 0.144398 -3.817369 ESP Fit Center 6258 is at 7.164962 0.264772 -3.817369 ESP Fit Center 6259 is at 6.737700 0.264772 -3.817369 ESP Fit Center 6260 is at 7.574917 -2.586529 -3.817369 ESP Fit Center 6261 is at 7.934353 -2.355534 -3.817369 ESP Fit Center 6262 is at 8.214150 -2.032630 -3.817369 ESP Fit Center 6263 is at 8.391641 -1.643979 -3.817369 ESP Fit Center 6264 is at 8.148431 -1.221065 -4.121385 ESP Fit Center 6265 is at 8.076237 -0.811633 -4.121385 ESP Fit Center 6266 is at 7.868363 -0.451584 -4.121385 ESP Fit Center 6267 is at 7.549881 -0.184346 -4.121385 ESP Fit Center 6268 is at 7.159205 -0.042152 -4.121385 ESP Fit Center 6269 is at 6.743456 -0.042152 -4.121385 ESP Fit Center 6270 is at 7.549881 -2.257785 -4.121385 ESP Fit Center 6271 is at 7.868363 -1.990547 -4.121385 ESP Fit Center 6272 is at 8.076237 -1.630498 -4.121385 ESP Fit Center 6273 is at 7.784388 -1.221065 -4.350129 ESP Fit Center 6274 is at 7.672779 -0.804537 -4.350129 ESP Fit Center 6275 is at 7.367859 -0.499617 -4.350129 ESP Fit Center 6276 is at 6.951331 -0.388009 -4.350129 ESP Fit Center 6277 is at 7.367859 -1.942514 -4.350129 ESP Fit Center 6278 is at 7.672779 -1.637594 -4.350129 ESP Fit Center 6279 is at 7.378571 -1.221065 -4.492130 ESP Fit Center 6280 is at 7.164951 -0.851065 -4.492130 ESP Fit Center 6281 is at 7.164951 -1.591066 -4.492130 ESP Fit Center 6282 is at 6.951331 -1.221065 -4.540269 ESP Fit Center 6283 is at 5.466704 0.969383 -1.791873 ESP Fit Center 6284 is at 3.578599 -1.161848 -1.791873 ESP Fit Center 6285 is at 6.070363 0.938624 -2.197689 ESP Fit Center 6286 is at 5.674721 1.077065 -2.197689 ESP Fit Center 6287 is at 5.258192 1.123997 -2.197689 ESP Fit Center 6288 is at 4.841664 1.077065 -2.197689 ESP Fit Center 6289 is at 3.433262 -0.331337 -2.197689 ESP Fit Center 6290 is at 3.386331 -0.747865 -2.197689 ESP Fit Center 6291 is at 3.433262 -1.164393 -2.197689 ESP Fit Center 6292 is at 6.157536 0.948478 -2.624929 ESP Fit Center 6293 is at 5.771847 1.102151 -2.624929 ESP Fit Center 6294 is at 5.362139 1.169319 -2.624929 ESP Fit Center 6295 is at 4.947571 1.146842 -2.624929 ESP Fit Center 6296 is at 4.547527 1.035770 -2.624929 ESP Fit Center 6297 is at 4.180713 0.841298 -2.624929 ESP Fit Center 6298 is at 3.864281 0.572518 -2.624929 ESP Fit Center 6299 is at 3.613026 0.241998 -2.624929 ESP Fit Center 6300 is at 3.438698 -0.134806 -2.624929 ESP Fit Center 6301 is at 3.349447 -0.540276 -2.624929 ESP Fit Center 6302 is at 3.349447 -0.955453 -2.624929 ESP Fit Center 6303 is at 3.438698 -1.360924 -2.624929 ESP Fit Center 6304 is at 6.425279 0.715615 -3.052170 ESP Fit Center 6305 is at 6.070363 0.938624 -3.052170 ESP Fit Center 6306 is at 5.674721 1.077065 -3.052170 ESP Fit Center 6307 is at 5.258192 1.123997 -3.052170 ESP Fit Center 6308 is at 4.841664 1.077065 -3.052170 ESP Fit Center 6309 is at 4.446022 0.938624 -3.052170 ESP Fit Center 6310 is at 4.091106 0.715615 -3.052170 ESP Fit Center 6311 is at 3.794712 0.419222 -3.052170 ESP Fit Center 6312 is at 3.571703 0.064305 -3.052170 ESP Fit Center 6313 is at 3.433262 -0.331337 -3.052170 ESP Fit Center 6314 is at 3.386331 -0.747865 -3.052170 ESP Fit Center 6315 is at 3.433262 -1.164393 -3.052170 ESP Fit Center 6316 is at 3.571703 -1.560035 -3.052170 ESP Fit Center 6317 is at 6.240865 0.675782 -3.457986 ESP Fit Center 6318 is at 5.871609 0.869582 -3.457986 ESP Fit Center 6319 is at 5.466704 0.969383 -3.457986 ESP Fit Center 6320 is at 5.049681 0.969383 -3.457986 ESP Fit Center 6321 is at 4.644775 0.869582 -3.457986 ESP Fit Center 6322 is at 4.275520 0.675782 -3.457986 ESP Fit Center 6323 is at 3.963373 0.399245 -3.457986 ESP Fit Center 6324 is at 3.726477 0.056041 -3.457986 ESP Fit Center 6325 is at 3.578599 -0.333882 -3.457986 ESP Fit Center 6326 is at 3.528332 -0.747865 -3.457986 ESP Fit Center 6327 is at 3.578599 -1.161848 -3.457986 ESP Fit Center 6328 is at 3.726477 -1.551771 -3.457986 ESP Fit Center 6329 is at 6.241214 0.386603 -3.822030 ESP Fit Center 6330 is at 5.881779 0.617599 -3.822030 ESP Fit Center 6331 is at 5.471823 0.737972 -3.822030 ESP Fit Center 6332 is at 5.044561 0.737972 -3.822030 ESP Fit Center 6333 is at 4.634606 0.617599 -3.822030 ESP Fit Center 6334 is at 4.275170 0.386603 -3.822030 ESP Fit Center 6335 is at 3.995373 0.063700 -3.822030 ESP Fit Center 6336 is at 3.817882 -0.324952 -3.822030 ESP Fit Center 6337 is at 3.757076 -0.747865 -3.822030 ESP Fit Center 6338 is at 3.817882 -1.170778 -3.822030 ESP Fit Center 6339 is at 3.995373 -1.559430 -3.822030 ESP Fit Center 6340 is at 5.856742 0.288854 -4.126046 ESP Fit Center 6341 is at 5.466067 0.431049 -4.126046 ESP Fit Center 6342 is at 5.050318 0.431049 -4.126046 ESP Fit Center 6343 is at 4.659642 0.288854 -4.126046 ESP Fit Center 6344 is at 4.341160 0.021616 -4.126046 ESP Fit Center 6345 is at 4.133286 -0.338432 -4.126046 ESP Fit Center 6346 is at 4.061092 -0.747865 -4.126046 ESP Fit Center 6347 is at 4.133286 -1.157297 -4.126046 ESP Fit Center 6348 is at 4.341160 -1.517346 -4.126046 ESP Fit Center 6349 is at 5.674721 -0.026417 -4.354790 ESP Fit Center 6350 is at 5.258192 0.085192 -4.354790 ESP Fit Center 6351 is at 4.841664 -0.026417 -4.354790 ESP Fit Center 6352 is at 4.536744 -0.331337 -4.354790 ESP Fit Center 6353 is at 4.425135 -0.747865 -4.354790 ESP Fit Center 6354 is at 4.536744 -1.164393 -4.354790 ESP Fit Center 6355 is at 5.471812 -0.377864 -4.496791 ESP Fit Center 6356 is at 5.044572 -0.377864 -4.496791 ESP Fit Center 6357 is at 4.830952 -0.747865 -4.496791 ESP Fit Center 6358 is at 5.258192 -0.747865 -4.544929 ESP Fit Center 6359 is at -5.748708 1.470002 4.095324 ESP Fit Center 6360 is at -5.944422 1.808989 3.933189 ESP Fit Center 6361 is at -3.750649 -0.759934 3.114492 ESP Fit Center 6362 is at -4.931873 3.399641 2.854891 ESP Fit Center 6363 is at -5.293867 3.627097 2.854891 ESP Fit Center 6364 is at -4.541347 3.414349 2.532723 ESP Fit Center 6365 is at -4.855187 3.686293 2.532723 ESP Fit Center 6366 is at -5.214822 3.893929 2.532723 ESP Fit Center 6367 is at -4.919374 3.990390 2.171477 ESP Fit Center 6368 is at -5.299428 4.167613 2.171477 ESP Fit Center 6369 is at -5.704484 4.276147 2.171477 ESP Fit Center 6370 is at -5.910181 4.466060 1.780049 ESP Fit Center 6371 is at -6.122232 4.573736 1.368076 ESP Fit Center 6372 is at -6.539405 4.540904 1.368076 ESP Fit Center 6373 is at -8.788991 1.906978 1.368076 ESP Fit Center 6374 is at -8.756159 1.489805 1.368076 ESP Fit Center 6375 is at -6.431878 4.589163 0.945703 ESP Fit Center 6376 is at -6.837682 4.510462 0.945703 ESP Fit Center 6377 is at -7.226718 4.370738 0.945703 ESP Fit Center 6378 is at -7.589865 4.173264 0.945703 ESP Fit Center 6379 is at -8.751210 2.522182 0.945703 ESP Fit Center 6380 is at -8.814310 2.113661 0.945703 ESP Fit Center 6381 is at -8.814310 1.700295 0.945703 ESP Fit Center 6382 is at -6.539405 4.540904 0.523330 ESP Fit Center 6383 is at -6.946306 4.443216 0.523330 ESP Fit Center 6384 is at -7.332915 4.283077 0.523330 ESP Fit Center 6385 is at -7.689714 4.064431 0.523330 ESP Fit Center 6386 is at -8.007915 3.792661 0.523330 ESP Fit Center 6387 is at -8.279685 3.474459 0.523330 ESP Fit Center 6388 is at -8.498332 3.117661 0.523330 ESP Fit Center 6389 is at -8.658470 2.731052 0.523330 ESP Fit Center 6390 is at -6.752603 4.396255 0.111357 ESP Fit Center 6391 is at -7.153727 4.258549 0.111357 ESP Fit Center 6392 is at -7.526715 4.056698 0.111357 ESP Fit Center 6393 is at -7.861392 3.796208 0.111357 ESP Fit Center 6394 is at -8.148629 3.484186 0.111357 ESP Fit Center 6395 is at -8.380591 3.129141 0.111357 ESP Fit Center 6396 is at -6.945036 4.167613 -0.280071 ESP Fit Center 6397 is at -7.325091 3.990390 -0.280071 ESP Fit Center 6398 is at -7.668598 3.749864 -0.280071 ESP Fit Center 6399 is at -7.965119 3.453343 -0.280071 ESP Fit Center 6400 is at -6.836662 3.971186 -0.641317 ESP Fit Center 6401 is at -7.214405 3.798677 -0.641317 ESP Fit Center 6402 is at -7.552675 3.557796 -0.641317 ESP Fit Center 6403 is at -6.547067 3.768299 -0.963485 ESP Fit Center 6404 is at -6.950598 3.627097 -0.963485 ESP Fit Center 6405 is at -7.312592 3.399641 -0.963485 ESP Fit Center 6406 is at -6.532983 3.439922 -1.238643 ESP Fit Center 6407 is at -6.915742 3.281378 -1.238643 ESP Fit Center 6408 is at -6.335086 3.114130 -1.460015 ESP Fit Center 6409 is at -5.287886 1.906978 -1.622150 ESP Fit Center 6410 is at -5.399668 2.324151 -1.622150 ESP Fit Center 6411 is at -5.705059 2.629543 -1.622150 ESP Fit Center 6412 is at -6.122232 2.741324 -1.622150 ESP Fit Center 6413 is at -5.399668 1.489805 -1.622150 ESP Fit Center 6414 is at -5.699859 1.906978 -1.721055 ESP Fit Center 6415 is at -5.911046 2.272764 -1.721055 ESP Fit Center 6416 is at -6.106521 -0.203834 4.669908 ESP Fit Center 6417 is at -5.691742 -0.203834 4.635538 ESP Fit Center 6418 is at -5.899132 0.155375 4.635538 ESP Fit Center 6419 is at -6.313910 0.155375 4.635538 ESP Fit Center 6420 is at -6.521299 -0.203834 4.635538 ESP Fit Center 6421 is at -6.313910 -0.563042 4.635538 ESP Fit Center 6422 is at -5.899132 -0.563042 4.635538 ESP Fit Center 6423 is at -5.288278 -0.203834 4.533367 ESP Fit Center 6424 is at -5.397902 0.205287 4.533367 ESP Fit Center 6425 is at -5.697399 0.504785 4.533367 ESP Fit Center 6426 is at -6.106521 0.614409 4.533367 ESP Fit Center 6427 is at -6.515642 0.504785 4.533367 ESP Fit Center 6428 is at -6.815140 0.205287 4.533367 ESP Fit Center 6429 is at -6.924763 -0.203834 4.533367 ESP Fit Center 6430 is at -6.815140 -0.612955 4.533367 ESP Fit Center 6431 is at -6.515642 -0.912453 4.533367 ESP Fit Center 6432 is at -6.106521 -1.022077 4.533367 ESP Fit Center 6433 is at -5.697399 -0.912453 4.533367 ESP Fit Center 6434 is at -5.397902 -0.612955 4.533367 ESP Fit Center 6435 is at -4.907133 -0.203834 4.366182 ESP Fit Center 6436 is at -4.979465 0.206381 4.366182 ESP Fit Center 6437 is at -5.187737 0.567118 4.366182 ESP Fit Center 6438 is at -5.506827 0.834866 4.366182 ESP Fit Center 6439 is at -5.898249 0.977332 4.366182 ESP Fit Center 6440 is at -6.314792 0.977332 4.366182 ESP Fit Center 6441 is at -6.706214 0.834866 4.366182 ESP Fit Center 6442 is at -7.025305 0.567118 4.366182 ESP Fit Center 6443 is at -7.233576 0.206381 4.366182 ESP Fit Center 6444 is at -7.305908 -0.203834 4.366182 ESP Fit Center 6445 is at -7.233576 -0.614049 4.366182 ESP Fit Center 6446 is at -7.025305 -0.974785 4.366182 ESP Fit Center 6447 is at -6.706214 -1.242534 4.366182 ESP Fit Center 6448 is at -6.314792 -1.385000 4.366182 ESP Fit Center 6449 is at -5.898249 -1.385000 4.366182 ESP Fit Center 6450 is at -5.506827 -1.242534 4.366182 ESP Fit Center 6451 is at -5.187737 -0.974785 4.366182 ESP Fit Center 6452 is at -4.979465 -0.614049 4.366182 ESP Fit Center 6453 is at -4.558705 -0.203834 4.138542 ESP Fit Center 6454 is at -5.791608 1.311608 4.138542 ESP Fit Center 6455 is at -6.212147 1.340374 4.138542 ESP Fit Center 6456 is at -6.624853 1.254613 4.138542 ESP Fit Center 6457 is at -6.999116 1.060685 4.138542 ESP Fit Center 6458 is at -7.307179 0.772974 4.138542 ESP Fit Center 6459 is at -7.526195 0.412818 4.138542 ESP Fit Center 6460 is at -7.639920 0.006927 4.138542 ESP Fit Center 6461 is at -7.639920 -0.414595 4.138542 ESP Fit Center 6462 is at -7.526195 -0.820485 4.138542 ESP Fit Center 6463 is at -7.307179 -1.180642 4.138542 ESP Fit Center 6464 is at -6.999116 -1.468353 4.138542 ESP Fit Center 6465 is at -6.624853 -1.662280 4.138542 ESP Fit Center 6466 is at -6.212147 -1.748042 4.138542 ESP Fit Center 6467 is at -5.791608 -1.719276 4.138542 ESP Fit Center 6468 is at -5.394425 -1.578117 4.138542 ESP Fit Center 6469 is at -5.050054 -1.335033 4.138542 ESP Fit Center 6470 is at -4.784037 -1.008054 4.138542 ESP Fit Center 6471 is at -4.616102 -0.621430 4.138542 ESP Fit Center 6472 is at -6.638261 1.572302 3.856657 ESP Fit Center 6473 is at -7.033533 1.401798 3.856657 ESP Fit Center 6474 is at -7.378829 1.144735 3.856657 ESP Fit Center 6475 is at -7.655535 0.814969 3.856657 ESP Fit Center 6476 is at -7.848734 0.430280 3.856657 ESP Fit Center 6477 is at -7.948009 0.011405 3.856657 ESP Fit Center 6478 is at -7.948009 -0.419073 3.856657 ESP Fit Center 6479 is at -7.848734 -0.837948 3.856657 ESP Fit Center 6480 is at -7.655535 -1.222637 3.856657 ESP Fit Center 6481 is at -7.378829 -1.552402 3.856657 ESP Fit Center 6482 is at -7.033533 -1.809466 3.856657 ESP Fit Center 6483 is at -6.638261 -1.979970 3.856657 ESP Fit Center 6484 is at -6.214323 -2.054721 3.856657 ESP Fit Center 6485 is at -5.784573 -2.029691 3.856657 ESP Fit Center 6486 is at -5.372179 -1.906229 3.856657 ESP Fit Center 6487 is at -4.999374 -1.690990 3.856657 ESP Fit Center 6488 is at -4.686256 -1.395578 3.856657 ESP Fit Center 6489 is at -4.449704 -1.035918 3.856657 ESP Fit Center 6490 is at -4.302472 -0.631401 3.856657 ESP Fit Center 6491 is at -7.707242 1.170340 3.528217 ESP Fit Center 6492 is at -7.951094 0.819988 3.528217 ESP Fit Center 6493 is at -7.951094 -1.227656 3.528217 ESP Fit Center 6494 is at -7.707242 -1.578008 3.528217 ESP Fit Center 6495 is at -7.397856 -1.872101 3.528217 ESP Fit Center 6496 is at -7.035602 -2.097896 3.528217 ESP Fit Center 6497 is at -6.635312 -2.246147 3.528217 ESP Fit Center 6498 is at -6.213373 -2.310786 3.528217 ESP Fit Center 6499 is at -5.787060 -2.289165 3.528217 ESP Fit Center 6500 is at -5.373825 -2.182172 3.528217 ESP Fit Center 6501 is at -4.990587 -1.994184 3.528217 ESP Fit Center 6502 is at -4.653035 -1.732900 3.528217 ESP Fit Center 6503 is at -4.374989 -1.409015 3.528217 ESP Fit Center 6504 is at -4.167833 -1.035790 3.528217 ESP Fit Center 6505 is at -4.040046 -0.628505 3.528217 ESP Fit Center 6506 is at -7.811968 -1.758554 3.162180 ESP Fit Center 6507 is at -7.497250 -2.045457 3.162180 ESP Fit Center 6508 is at -7.135173 -2.269646 3.162180 ESP Fit Center 6509 is at -6.738066 -2.423486 3.162180 ESP Fit Center 6510 is at -6.319453 -2.501738 3.162180 ESP Fit Center 6511 is at -5.893589 -2.501738 3.162180 ESP Fit Center 6512 is at -5.474975 -2.423486 3.162180 ESP Fit Center 6513 is at -5.077869 -2.269646 3.162180 ESP Fit Center 6514 is at -4.715791 -2.045457 3.162180 ESP Fit Center 6515 is at -4.401074 -1.758554 3.162180 ESP Fit Center 6516 is at -4.144433 -1.418707 3.162180 ESP Fit Center 6517 is at -3.954609 -1.037489 3.162180 ESP Fit Center 6518 is at -7.676779 -2.075195 2.768531 ESP Fit Center 6519 is at -4.885076 -2.319438 2.768531 ESP Fit Center 6520 is at -4.536262 -2.075195 2.768531 ESP Fit Center 6521 is at -4.235159 -1.774092 2.768531 ESP Fit Center 6522 is at -3.990917 -1.425278 2.768531 ESP Fit Center 6523 is at -4.447307 -2.089067 2.358008 ESP Fit Center 6524 is at -0.841565 -2.846188 0.168497 ESP Fit Center 6525 is at -0.497194 -2.603104 0.168497 ESP Fit Center 6526 is at -1.231713 -3.297762 -0.113388 ESP Fit Center 6527 is at -0.819319 -3.174300 -0.113388 ESP Fit Center 6528 is at -0.446514 -2.959061 -0.113388 ESP Fit Center 6529 is at -0.133396 -2.663649 -0.113388 ESP Fit Center 6530 is at -1.660513 -3.578857 -0.441828 ESP Fit Center 6531 is at -1.234200 -3.557236 -0.441828 ESP Fit Center 6532 is at -0.820965 -3.450242 -0.441828 ESP Fit Center 6533 is at -0.437727 -3.262255 -0.441828 ESP Fit Center 6534 is at -0.100175 -3.000971 -0.441828 ESP Fit Center 6535 is at 0.177870 -2.677086 -0.441828 ESP Fit Center 6536 is at 0.385027 -2.303861 -0.441828 ESP Fit Center 6537 is at -1.766593 -3.769809 -0.807865 ESP Fit Center 6538 is at -1.340729 -3.769809 -0.807865 ESP Fit Center 6539 is at -0.922116 -3.691557 -0.807865 ESP Fit Center 6540 is at -0.525009 -3.537717 -0.807865 ESP Fit Center 6541 is at -0.162932 -3.313528 -0.807865 ESP Fit Center 6542 is at 0.151786 -3.026625 -0.807865 ESP Fit Center 6543 is at 0.408427 -2.686778 -0.807865 ESP Fit Center 6544 is at 0.598251 -2.305560 -0.807865 ESP Fit Center 6545 is at -1.977864 -3.877680 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Center 6707 is at -1.630344 -2.385551 1.034480 ESP Fit Center 6708 is at -1.999020 -2.872472 0.759323 ESP Fit Center 6709 is at -1.595488 -2.731270 0.759323 ESP Fit Center 6710 is at -1.233495 -2.503815 0.759323 ESP Fit Center 6711 is at -1.908875 -3.133924 0.437154 ESP Fit Center 6712 is at -1.516444 -2.998102 0.437154 ESP Fit Center 6713 is at -1.156809 -2.790467 0.437154 ESP Fit Center 6714 is at -0.842969 -2.518522 0.437154 ESP Fit Center 6715 is at -2.006106 -3.380321 0.075909 ESP Fit Center 6716 is at -1.601050 -3.271786 0.075909 ESP Fit Center 6717 is at -1.793484 -3.500428 -0.315520 ESP Fit Center 6718 is at -3.970220 0.831735 -2.375640 ESP Fit Center 6719 is at -3.854297 0.639667 -2.736886 ESP Fit Center 6720 is at -3.614214 0.481512 -3.059054 ESP Fit Center 6721 is at -2.834605 0.521793 -3.334212 ESP Fit Center 6722 is at -3.217364 0.363249 -3.334212 ESP Fit Center 6723 is at -3.546047 0.111042 -3.334212 ESP Fit Center 6724 is at -2.636708 0.196001 -3.555583 ESP Fit Center 6725 is at -3.036741 0.050401 -3.555583 ESP Fit Center 6726 is at -3.362852 -0.223239 -3.555583 ESP Fit Center 6727 is at -2.841027 -0.288586 -3.717718 ESP Fit Center 6728 is at -3.146419 -0.593978 -3.717718 ESP Fit Center 6729 is at -3.258200 -1.011151 -3.717718 ESP Fit Center 6730 is at -2.016447 -1.072842 2.024268 ESP Fit Center 6731 is at -2.229301 -1.452710 1.802896 ESP Fit Center 6732 is at -1.818550 -1.398634 1.802896 ESP Fit Center 6733 is at -2.654135 -1.727011 1.527738 ESP Fit Center 6734 is at -2.229301 -1.774878 1.527738 ESP Fit Center 6735 is at -1.804466 -1.727011 1.527738 ESP Fit Center 6736 is at -3.949420 0.962676 -2.290638 ESP Fit Center 6737 is at -2.784146 0.016457 2.967641 ESP Fit Center 6738 is at -2.988465 -0.468131 2.805506 ESP Fit Center 6739 is at -2.588432 -0.322530 2.805506 ESP Fit Center 6740 is at -2.262321 -0.048891 2.805506 ESP Fit Center 6741 is at -2.790568 -0.793922 2.584134 ESP Fit Center 6742 is at -2.407809 -0.635378 2.584134 ESP Fit Center 6743 is 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Center 6780 is at -1.914403 2.890266 2.965496 ESP Fit Center 6781 is at -2.258774 3.133349 2.965496 ESP Fit Center 6782 is at -2.655957 3.274508 2.965496 ESP Fit Center 6783 is at -3.076496 3.303274 2.965496 ESP Fit Center 6784 is at -3.489202 3.217513 2.965496 ESP Fit Center 6785 is at -3.863465 3.023586 2.965496 ESP Fit Center 6786 is at -2.258774 0.384783 2.965496 ESP Fit Center 6787 is at -1.914403 0.627867 2.965496 ESP Fit Center 6788 is at -1.648386 0.954846 2.965496 ESP Fit Center 6789 is at -1.480451 1.341471 2.965496 ESP Fit Center 6790 is at -1.116845 1.759066 2.683612 ESP Fit Center 6791 is at -1.166821 2.186634 2.683612 ESP Fit Center 6792 is at -1.314053 2.591151 2.683612 ESP Fit Center 6793 is at -1.550605 2.950810 2.683612 ESP Fit Center 6794 is at -1.863723 3.246222 2.683612 ESP Fit Center 6795 is at -2.236528 3.461461 2.683612 ESP Fit Center 6796 is at -2.648922 3.584924 2.683612 ESP Fit Center 6797 is at -3.078672 3.609954 2.683612 ESP Fit Center 6798 is at -3.502610 3.535202 2.683612 ESP Fit Center 6799 is at -3.897882 3.364699 2.683612 ESP Fit Center 6800 is at -1.550605 0.567323 2.683612 ESP Fit Center 6801 is at -1.314053 0.926982 2.683612 ESP Fit Center 6802 is at -1.166821 1.331499 2.683612 ESP Fit Center 6803 is at -0.861210 1.759066 2.355172 ESP Fit Center 6804 is at -0.904395 2.183738 2.355172 ESP Fit Center 6805 is at -1.032182 2.591023 2.355172 ESP Fit Center 6806 is at -1.239338 2.964248 2.355172 ESP Fit Center 6807 is at -1.517384 3.288132 2.355172 ESP Fit Center 6808 is at -1.854936 3.549417 2.355172 ESP Fit Center 6809 is at -2.238174 3.737404 2.355172 ESP Fit Center 6810 is at -2.651409 3.844398 2.355172 ESP Fit Center 6811 is at -3.077722 3.866018 2.355172 ESP Fit Center 6812 is at -3.499661 3.801380 2.355172 ESP Fit Center 6813 is at -3.899951 3.653128 2.355172 ESP Fit Center 6814 is at -4.262205 3.427334 2.355172 ESP Fit Center 6815 is at -0.818958 2.592721 1.989135 ESP Fit Center 6816 is at -1.008782 2.973940 1.989135 ESP Fit Center 6817 is at -1.265423 3.313787 1.989135 ESP Fit Center 6818 is at -1.580140 3.600690 1.989135 ESP Fit Center 6819 is at -1.942217 3.824878 1.989135 ESP Fit Center 6820 is at -2.339324 3.978718 1.989135 ESP Fit Center 6821 is at -2.757937 4.056971 1.989135 ESP Fit Center 6822 is at -3.183802 4.056971 1.989135 ESP Fit Center 6823 is at -3.602415 3.978718 1.989135 ESP Fit Center 6824 is at -3.999522 3.824878 1.989135 ESP Fit Center 6825 is at -0.675305 2.594584 1.595486 ESP Fit Center 6826 is at -0.855266 2.980511 1.595486 ESP Fit Center 6827 is at -1.099508 3.329325 1.595486 ESP Fit Center 6828 is at -1.400611 3.630428 1.595486 ESP Fit Center 6829 is at -1.749425 3.874670 1.595486 ESP Fit Center 6830 is at -2.135352 4.054631 1.595486 ESP Fit Center 6831 is at -2.546666 4.164842 1.595486 ESP Fit Center 6832 is at -2.970870 4.201955 1.595486 ESP Fit Center 6833 is at -3.395073 4.164842 1.595486 ESP Fit Center 6834 is at -3.806387 4.054631 1.595486 ESP Fit Center 6835 is at -0.778388 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ESP Fit Center 7073 is at -6.327772 3.897827 -0.982330 ESP Fit Center 7074 is at -4.246947 2.650028 -1.250953 ESP Fit Center 7075 is at -4.319318 3.060463 -1.250953 ESP Fit Center 7076 is at -4.527701 3.421393 -1.250953 ESP Fit Center 7077 is at -4.846963 3.689286 -1.250953 ESP Fit Center 7078 is at -5.238595 3.831828 -1.250953 ESP Fit Center 7079 is at -5.655362 3.831828 -1.250953 ESP Fit Center 7080 is at -6.046995 3.689286 -1.250953 ESP Fit Center 7081 is at -4.620383 2.650028 -1.450559 ESP Fit Center 7082 is at -4.731125 3.063326 -1.450559 ESP Fit Center 7083 is at -5.033681 3.365881 -1.450559 ESP Fit Center 7084 is at -5.446979 3.476624 -1.450559 ESP Fit Center 7085 is at -5.860277 3.365881 -1.450559 ESP Fit Center 7086 is at -4.731125 2.236730 -1.450559 ESP Fit Center 7087 is at -5.025584 2.650028 -1.573475 ESP Fit Center 7088 is at -5.236281 3.014967 -1.573475 ESP Fit Center 7089 is at -5.657676 3.014967 -1.573475 ESP Fit Center 7090 is at -5.446979 2.650028 -1.614979 ESP Fit 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3.404888 3.534898 ESP Fit Center 7110 is at -6.494612 3.547431 3.534898 ESP Fit Center 7111 is at -6.911379 3.547431 3.534898 ESP Fit Center 7112 is at -7.303011 3.404888 3.534898 ESP Fit Center 7113 is at -7.622273 3.136996 3.534898 ESP Fit Center 7114 is at -7.830656 2.776065 3.534898 ESP Fit Center 7115 is at -7.903027 2.365630 3.534898 ESP Fit Center 7116 is at -7.830656 1.955195 3.534898 ESP Fit Center 7117 is at -7.622273 1.594265 3.534898 ESP Fit Center 7118 is at -5.397997 3.159217 3.266274 ESP Fit Center 7119 is at -5.660497 3.481873 3.266274 ESP Fit Center 7120 is at -6.000315 3.721742 3.266274 ESP Fit Center 7121 is at -6.392247 3.861035 3.266274 ESP Fit Center 7122 is at -6.807225 3.889420 3.266274 ESP Fit Center 7123 is at -7.214474 3.804793 3.266274 ESP Fit Center 7124 is at -7.583788 3.613430 3.266274 ESP Fit Center 7125 is at -7.887778 3.329523 3.266274 ESP Fit Center 7126 is at -8.103899 2.974128 3.266274 ESP Fit Center 7127 is at -8.216120 2.573604 3.266274 ESP Fit Center 7128 is at -8.216120 2.157656 3.266274 ESP Fit Center 7129 is at -8.103899 1.757132 3.266274 ESP Fit Center 7130 is at -7.887778 1.401737 3.266274 ESP Fit Center 7131 is at -5.630514 3.806223 2.938955 ESP Fit Center 7132 is at -5.991646 4.014723 2.938955 ESP Fit Center 7133 is at -6.391128 4.134320 2.938955 ESP Fit Center 7134 is at -6.807422 4.158566 2.938955 ESP Fit Center 7135 is at -7.218087 4.086155 2.938955 ESP Fit Center 7136 is at -7.600982 3.920989 2.938955 ESP Fit Center 7137 is at -7.935468 3.671974 2.938955 ESP Fit Center 7138 is at -8.203510 3.352534 2.938955 ESP Fit Center 7139 is at -8.390659 2.979889 2.938955 ESP Fit Center 7140 is at -8.486826 2.574130 2.938955 ESP Fit Center 7141 is at -8.486826 2.157130 2.938955 ESP Fit Center 7142 is at -8.390659 1.751371 2.938955 ESP Fit Center 7143 is at -8.203510 1.378726 2.938955 ESP Fit Center 7144 is at -5.705205 4.093853 2.565520 ESP Fit Center 7145 is at -6.086327 4.263539 2.565520 ESP Fit Center 7146 is at -6.494400 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ESP Fit Center 7527 is at -7.413672 -4.234326 1.937652 ESP Fit Center 7528 is at -7.049842 -4.428798 1.937652 ESP Fit Center 7529 is at -6.655063 -4.548553 1.937652 ESP Fit Center 7530 is at -6.244507 -4.588989 1.937652 ESP Fit Center 7531 is at -5.833951 -4.548553 1.937652 ESP Fit Center 7532 is at -5.439172 -4.428798 1.937652 ESP Fit Center 7533 is at -5.075342 -4.234326 1.937652 ESP Fit Center 7534 is at -4.756442 -3.972612 1.937652 ESP Fit Center 7535 is at -4.494728 -3.653712 1.937652 ESP Fit Center 7536 is at -4.300257 -3.289882 1.937652 ESP Fit Center 7537 is at -4.180502 -2.895103 1.937652 ESP Fit Center 7538 is at -8.489080 -2.064964 1.553761 ESP Fit Center 7539 is at -8.527960 -2.484547 1.553761 ESP Fit Center 7540 is at -8.489080 -2.904130 1.553761 ESP Fit Center 7541 is at -8.373764 -3.309425 1.553761 ESP Fit Center 7542 is at -8.185938 -3.686630 1.553761 ESP Fit Center 7543 is at -7.931999 -4.022899 1.553761 ESP Fit Center 7544 is at -7.620595 -4.306782 1.553761 ESP Fit 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7635 is at -6.628126 -4.744713 -0.966523 ESP Fit Center 7636 is at -6.212571 -4.781069 -0.966523 ESP Fit Center 7637 is at -5.797017 -4.744713 -0.966523 ESP Fit Center 7638 is at -5.394089 -4.636749 -0.966523 ESP Fit Center 7639 is at -5.016030 -4.460457 -0.966523 ESP Fit Center 7640 is at -8.633817 -2.594065 -1.388488 ESP Fit Center 7641 is at -8.564162 -3.000293 -1.388488 ESP Fit Center 7642 is at -8.426856 -3.388907 -1.388488 ESP Fit Center 7643 is at -8.225850 -3.748725 -1.388488 ESP Fit Center 7644 is at -7.966924 -4.069398 -1.388488 ESP Fit Center 7645 is at -7.657530 -4.341700 -1.388488 ESP Fit Center 7646 is at -7.306566 -4.557796 -1.388488 ESP Fit Center 7647 is at -6.924130 -4.711472 -1.388488 ESP Fit Center 7648 is at -6.521224 -4.798305 -1.388488 ESP Fit Center 7649 is at -6.109439 -4.815797 -1.388488 ESP Fit Center 7650 is at -5.700620 -4.763446 -1.388488 ESP Fit Center 7651 is at -5.306530 -4.642757 -1.388488 ESP Fit Center 7652 is at -4.938504 -4.457202 -1.388488 ESP Fit Center 7653 is at -8.569298 -1.972432 -1.810453 ESP Fit Center 7654 is at -8.605654 -2.387986 -1.810453 ESP Fit Center 7655 is at -8.569298 -2.803541 -1.810453 ESP Fit Center 7656 is at -8.461333 -3.206469 -1.810453 ESP Fit Center 7657 is at -8.285042 -3.584528 -1.810453 ESP Fit Center 7658 is at -8.045779 -3.926230 -1.810453 ESP Fit Center 7659 is at -7.750815 -4.221194 -1.810453 ESP Fit Center 7660 is at -7.409113 -4.460457 -1.810453 ESP Fit Center 7661 is at -7.031054 -4.636749 -1.810453 ESP Fit Center 7662 is at -6.628126 -4.744713 -1.810453 ESP Fit Center 7663 is at -6.212571 -4.781069 -1.810453 ESP Fit Center 7664 is at -5.797017 -4.744713 -1.810453 ESP Fit Center 7665 is at -5.394089 -4.636749 -1.810453 ESP Fit Center 7666 is at -5.016030 -4.460457 -1.810453 ESP Fit Center 7667 is at -8.341828 -1.563108 -2.219597 ESP Fit Center 7668 is at -8.457144 -1.968403 -2.219597 ESP Fit Center 7669 is at -8.496024 -2.387986 -2.219597 ESP Fit Center 7670 is at -8.457144 -2.807570 -2.219597 ESP Fit Center 7671 is at -8.341828 -3.212865 -2.219597 ESP Fit Center 7672 is at -8.154002 -3.590070 -2.219597 ESP Fit Center 7673 is at -7.900063 -3.926339 -2.219597 ESP Fit Center 7674 is at -7.588659 -4.210221 -2.219597 ESP Fit Center 7675 is at -7.230394 -4.432050 -2.219597 ESP Fit Center 7676 is at -6.837468 -4.584270 -2.219597 ESP Fit Center 7677 is at -6.423262 -4.661699 -2.219597 ESP Fit Center 7678 is at -6.001881 -4.661699 -2.219597 ESP Fit Center 7679 is at -5.587675 -4.584270 -2.219597 ESP Fit Center 7680 is at -5.194748 -4.432050 -2.219597 ESP Fit Center 7681 is at -6.212571 -0.283545 -2.603488 ESP Fit Center 7682 is at -7.962350 -1.218821 -2.603488 ESP Fit Center 7683 is at -8.156822 -1.582652 -2.603488 ESP Fit Center 7684 is at -8.276577 -1.977430 -2.603488 ESP Fit Center 7685 is at -8.317013 -2.387986 -2.603488 ESP Fit Center 7686 is at -8.276577 -2.798543 -2.603488 ESP Fit Center 7687 is at -8.156822 -3.193321 -2.603488 ESP Fit Center 7688 is at -7.962350 -3.557152 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7742 is at -7.354298 -2.803541 -3.492930 ESP Fit Center 7743 is at -7.143315 -3.168973 -3.492930 ESP Fit Center 7744 is at -6.820071 -3.440207 -3.492930 ESP Fit Center 7745 is at -6.423554 -3.584528 -3.492930 ESP Fit Center 7746 is at -6.001589 -3.584528 -3.492930 ESP Fit Center 7747 is at -5.605071 -3.440207 -3.492930 ESP Fit Center 7748 is at -5.281827 -3.168973 -3.492930 ESP Fit Center 7749 is at -5.381462 -2.387986 -3.671941 ESP Fit Center 7750 is at -5.492810 -1.972432 -3.671941 ESP Fit Center 7751 is at -5.797017 -1.668225 -3.671941 ESP Fit Center 7752 is at -6.212571 -1.556878 -3.671941 ESP Fit Center 7753 is at -6.628126 -1.668225 -3.671941 ESP Fit Center 7754 is at -6.932333 -1.972432 -3.671941 ESP Fit Center 7755 is at -7.043680 -2.387986 -3.671941 ESP Fit Center 7756 is at -6.932333 -2.803541 -3.671941 ESP Fit Center 7757 is at -6.628126 -3.107748 -3.671941 ESP Fit Center 7758 is at -6.212571 -3.219095 -3.671941 ESP Fit Center 7759 is at -5.797017 -3.107748 -3.671941 ESP Fit Center 7760 is at -5.492810 -2.803541 -3.671941 ESP Fit Center 7761 is at -5.790606 -2.387986 -3.781571 ESP Fit Center 7762 is at -6.001589 -2.022554 -3.781571 ESP Fit Center 7763 is at -6.423554 -2.022554 -3.781571 ESP Fit Center 7764 is at -6.634536 -2.387986 -3.781571 ESP Fit Center 7765 is at -6.423554 -2.753419 -3.781571 ESP Fit Center 7766 is at -6.001589 -2.753419 -3.781571 ESP Fit Center 7767 is at -6.212571 -2.387986 -3.818488 ESP Fit Center 7768 is at -0.094127 0.716479 2.934650 ESP Fit Center 7769 is at -0.305314 0.350693 2.934650 ESP Fit Center 7770 is at -0.300114 1.073258 2.835744 ESP Fit Center 7771 is at -0.605505 0.767866 2.835744 ESP Fit Center 7772 is at -0.717287 0.350693 2.835744 ESP Fit Center 7773 is at -0.095794 1.557845 2.673609 ESP Fit Center 7774 is at -0.495828 1.412245 2.673609 ESP Fit Center 7775 is at -0.821938 1.138606 2.673609 ESP Fit Center 7776 is at -1.034792 0.769933 2.673609 ESP Fit Center 7777 is at -1.108715 0.350693 2.673609 ESP Fit Center 7778 is at 0.117059 1.937713 2.452237 ESP Fit Center 7779 is at -0.293692 1.883637 2.452237 ESP Fit Center 7780 is at -0.676451 1.725093 2.452237 ESP Fit Center 7781 is at -1.469961 0.350693 2.452237 ESP Fit Center 7782 is at 0.117059 2.259881 2.177080 ESP Fit Center 7783 is at -0.307775 2.212014 2.177080 ESP Fit Center 7784 is at -0.711306 2.070812 2.177080 ESP Fit Center 7785 is at -0.193805 2.512806 1.854912 ESP Fit Center 7786 is at -0.597370 2.414902 1.854912 ESP Fit Center 7787 is at -0.300689 2.719862 1.493666 ESP Fit Center 7788 is at 0.534232 -2.283233 -0.154482 ESP Fit Center 7789 is at 0.941133 -2.185545 -0.154482 ESP Fit Center 7790 is at 1.327742 -2.025406 -0.154482 ESP Fit Center 7791 is at 0.747430 -2.138584 -0.566454 ESP Fit Center 7792 is at 1.148554 -2.000878 -0.566454 ESP Fit Center 7793 is at 1.521542 -1.799027 -0.566454 ESP Fit Center 7794 is at 0.939863 -1.909942 -0.957883 ESP Fit Center 7795 is at 1.319918 -1.732719 -0.957883 ESP Fit Center 7796 is at 1.663425 -1.492193 -0.957883 ESP Fit Center 7797 is at 1.024469 -1.636258 -1.319129 ESP Fit Center 7798 is at 1.384104 -1.428623 -1.319129 ESP Fit Center 7799 is at 1.307419 -1.141970 -1.641297 ESP Fit Center 7800 is at 1.239252 -0.771500 -1.916454 ESP Fit Center 7801 is at 1.056057 -0.437219 -2.137826 ESP Fit Center 7802 is at 0.839624 -0.066480 -2.299961 ESP Fit Center 7803 is at 0.752021 2.022519 2.570943 ESP Fit Center 7804 is at 0.425911 1.748880 2.570943 ESP Fit Center 7805 is at 1.364908 2.547988 2.349571 ESP Fit Center 7806 is at 0.954157 2.493911 2.349571 ESP Fit Center 7807 is at 0.571398 2.335367 2.349571 ESP Fit Center 7808 is at 0.242716 2.083160 2.349571 ESP Fit Center 7809 is at 1.789743 2.822289 2.074413 ESP Fit Center 7810 is at 1.364908 2.870156 2.074413 ESP Fit Center 7811 is at 0.940074 2.822289 2.074413 ESP Fit Center 7812 is at 0.536543 2.681087 2.074413 ESP Fit Center 7813 is at 0.174549 2.453631 2.074413 ESP Fit Center 7814 is at 0.650479 3.025176 1.752245 ESP Fit Center 7815 is at 0.272736 2.852667 1.752245 ESP Fit Center 7816 is at -0.065534 2.611786 1.752245 ESP Fit Center 7817 is at -0.181457 2.803854 1.390999 ESP Fit Center 7818 is at 1.782657 -1.408202 -1.060549 ESP Fit Center 7819 is at 1.879888 -1.161805 -1.421795 ESP Fit Center 7820 is at 1.364908 -0.948221 -1.743963 ESP Fit Center 7821 is at 1.789743 -0.900353 -1.743963 ESP Fit Center 7822 is at 2.193274 -0.759152 -1.743963 ESP Fit Center 7823 is at 1.364908 -0.626053 -2.019121 ESP Fit Center 7824 is at 1.775659 -0.571976 -2.019121 ESP Fit Center 7825 is at 2.158419 -0.413432 -2.019121 ESP Fit Center 7826 is at 2.487101 -0.161225 -2.019121 ESP Fit Center 7827 is at 1.152055 -0.246184 -2.240493 ESP Fit Center 7828 is at 1.577762 -0.246184 -2.240493 ESP Fit Center 7829 is at 1.977796 -0.100584 -2.240493 ESP Fit Center 7830 is at 1.267899 3.273455 1.737166 ESP Fit Center 7831 is at 0.867866 3.127854 1.737166 ESP Fit Center 7832 is at 1.070002 3.599246 1.515795 ESP Fit Center 7833 is at 0.687243 3.440702 1.515795 ESP Fit Center 7834 is at 0.358560 3.188495 1.515795 ESP Fit Center 7835 is at 0.652387 3.786422 1.240637 ESP Fit Center 7836 is at 0.290393 3.558966 1.240637 ESP Fit Center 7837 is at -0.011911 3.256662 1.240637 ESP Fit Center 7838 is at -0.239366 2.894668 1.240637 ESP Fit Center 7839 is at 0.388580 3.958002 0.918469 ESP Fit Center 7840 is at 1.995732 -0.056470 -2.255571 ESP Fit Center 7841 is at 2.388163 0.079352 -2.255571 ESP Fit Center 7842 is at 1.480753 0.157114 -2.577740 ESP Fit Center 7843 is at 1.905587 0.204982 -2.577740 ESP Fit Center 7844 is at 2.309119 0.346183 -2.577740 ESP Fit Center 7845 is at 1.480753 0.479282 -2.852897 ESP Fit Center 7846 is at 1.891504 0.533359 -2.852897 ESP Fit Center 7847 is at 2.274263 0.691903 -2.852897 ESP Fit Center 7848 is at 2.093640 1.004751 -3.074269 ESP Fit Center 7849 is at -0.321251 2.950753 1.169820 ESP Fit Center 7850 is at -0.211573 3.595132 1.007685 ESP Fit Center 7851 is at -0.537684 3.321493 1.007685 ESP Fit Center 7852 is at 0.401314 4.120600 0.786313 ESP Fit Center 7853 is at -0.009437 4.066524 0.786313 ESP Fit Center 7854 is at -0.392196 3.907980 0.786313 ESP Fit Center 7855 is at -0.720879 3.655773 0.786313 ESP Fit Center 7856 is at 0.401314 4.442769 0.511156 ESP Fit Center 7857 is at -0.023520 4.394901 0.511156 ESP Fit Center 7858 is at -0.427052 4.253700 0.511156 ESP Fit Center 7859 is at -0.789045 4.026244 0.511156 ESP Fit Center 7860 is at 0.505249 4.715452 0.188987 ESP Fit Center 7861 is at 0.090449 4.695693 0.188987 ESP Fit Center 7862 is at -0.313116 4.597789 0.188987 ESP Fit Center 7863 is at -0.690859 4.425279 0.188987 ESP Fit Center 7864 is at -1.029128 4.184399 0.188987 ESP Fit Center 7865 is at 0.401314 4.939298 -0.172258 ESP Fit Center 7866 is at -0.016434 4.902750 -0.172258 ESP Fit Center 7867 is at -0.421490 4.794215 -0.172258 ESP Fit Center 7868 is at -0.801545 4.616993 -0.172258 ESP Fit Center 7869 is at -1.145051 4.376467 -0.172258 ESP Fit Center 7870 is at 0.613366 5.092662 -0.563687 ESP Fit Center 7871 is at 0.189262 5.092662 -0.563687 ESP Fit Center 7872 is at -0.229057 5.022857 -0.563687 ESP Fit Center 7873 is at -0.630181 4.885151 -0.563687 ESP Fit Center 7874 is at -1.003168 4.683300 -0.563687 ESP Fit Center 7875 is at -1.337845 4.422811 -0.563687 ESP Fit Center 7876 is at -0.422760 5.069818 -0.975660 ESP Fit Center 7877 is at -0.809369 4.909680 -0.975660 ESP Fit Center 7878 is at -1.166167 4.691033 -0.975660 ESP Fit Center 7879 is at -1.066318 4.799867 -1.398033 ESP Fit Center 7880 is at 0.819063 0.164411 -2.623807 ESP Fit Center 7881 is at 0.916293 0.410808 -2.985053 ESP Fit Center 7882 is at 1.308724 0.546629 -2.985053 ESP Fit Center 7883 is at 0.826148 0.672259 -3.307221 ESP Fit Center 7884 is at 1.229680 0.813461 -3.307221 ESP Fit Center 7885 is at 1.591673 1.040917 -3.307221 ESP Fit Center 7886 is at 1.893978 1.343221 -3.307221 ESP Fit Center 7887 is at 0.401314 0.946560 -3.582379 ESP Fit Center 7888 is at 0.812065 1.000637 -3.582379 ESP Fit Center 7889 is at 1.194824 1.159181 -3.582379 ESP Fit Center 7890 is at 1.523507 1.411388 -3.582379 ESP Fit Center 7891 is at 1.775714 1.740070 -3.582379 ESP Fit Center 7892 is at 1.934258 2.122829 -3.582379 ESP Fit Center 7893 is at 1.627088 2.533580 -3.803750 ESP Fit Center 7894 is at 0.188461 1.326428 -3.803750 ESP Fit Center 7895 is at 0.614168 1.326428 -3.803750 ESP Fit Center 7896 is at 1.014201 1.472029 -3.803750 ESP Fit Center 7897 is at 1.340312 1.745668 -3.803750 ESP Fit Center 7898 is at 1.553165 2.114341 -3.803750 ESP Fit Center 7899 is at 1.235660 2.533580 -3.965885 ESP Fit Center 7900 is at -0.321251 2.116407 -3.965885 ESP Fit Center 7901 is at -0.015859 1.811016 -3.965885 ESP Fit Center 7902 is at 0.401314 1.699234 -3.965885 ESP Fit Center 7903 is at 0.818487 1.811016 -3.965885 ESP Fit Center 7904 is at 1.123879 2.116407 -3.965885 ESP Fit Center 7905 is at 0.823687 2.533580 -4.064791 ESP Fit Center 7906 is at -0.021059 2.533580 -4.064791 ESP Fit Center 7907 is at 0.190128 2.167795 -4.064791 ESP Fit Center 7908 is at 0.612501 2.167795 -4.064791 ESP Fit Center 7909 is at 0.401314 2.533580 -4.098033 ESP Fit Center 7910 is at -0.588328 3.085186 1.113253 ESP Fit Center 7911 is at -0.801182 3.465054 0.891881 ESP Fit Center 7912 is at -1.226016 3.739355 0.616723 ESP Fit Center 7913 is at -1.112046 4.040146 0.294555 ESP Fit Center 7914 is at -1.515611 3.942243 0.294555 ESP Fit Center 7915 is at -1.218930 4.247203 -0.066691 ESP Fit Center 7916 is at -1.623985 4.138669 -0.066691 ESP Fit Center 7917 is at -2.004040 3.961447 -0.066691 ESP Fit Center 7918 is at -1.431552 4.367311 -0.458119 ESP Fit Center 7919 is at -1.832676 4.229605 -0.458119 ESP Fit Center 7920 is at 0.745184 0.035147 -2.518239 ESP Fit Center 7921 is at 0.465863 0.098718 -2.879485 ESP Fit Center 7922 is at 0.027184 0.157915 -3.201653 ESP Fit Center 7923 is at 0.389178 0.385371 -3.201653 ESP Fit Center 7924 is at -0.801182 0.291014 -3.476811 ESP Fit Center 7925 is at -0.390431 0.345090 -3.476811 ESP Fit Center 7926 is at -0.007672 0.503634 -3.476811 ESP Fit Center 7927 is at 0.321011 0.755841 -3.476811 ESP Fit Center 7928 is at -1.014035 0.670882 -3.698183 ESP Fit Center 7929 is at -0.588328 0.670882 -3.698183 ESP Fit Center 7930 is at -0.188294 0.816482 -3.698183 ESP Fit Center 7931 is at 0.137816 1.090121 -3.698183 ESP Fit Center 7932 is at -0.801182 1.043688 -3.860318 ESP Fit Center 7933 is at -0.384009 1.155469 -3.860318 ESP Fit Center 7934 is at -0.078617 1.460861 -3.860318 ESP Fit Center 7935 is at -0.378809 1.878034 -3.959224 ESP Fit Center 7936 is at -0.589995 1.512248 -3.959224 ESP Fit Center 7937 is at -0.205741 -0.119374 3.049833 ESP Fit Center 7938 is at -0.416438 -0.484313 3.049833 ESP Fit Center 7939 is at -0.205741 -0.849252 3.049833 ESP Fit Center 7940 is at -0.408341 0.231540 2.926916 ESP Fit Center 7941 is at -0.710896 -0.071015 2.926916 ESP Fit Center 7942 is at -0.821639 -0.484313 2.926916 ESP Fit Center 7943 is at -0.710896 -0.897611 2.926916 ESP Fit Center 7944 is at -0.408341 -1.200167 2.926916 ESP Fit Center 7945 is at 0.004957 -1.310909 2.926916 ESP Fit Center 7946 is at -1.122704 -0.073878 2.727311 ESP Fit Center 7947 is at -1.195075 -0.484313 2.727311 ESP Fit Center 7948 is at -1.122704 -0.894748 2.727311 ESP Fit Center 7949 is at -0.914321 -1.255679 2.727311 ESP Fit Center 7950 is at -0.595059 -1.523571 2.727311 ESP Fit Center 7951 is at -0.203426 -1.666114 2.727311 ESP Fit Center 7952 is at 0.213340 -1.666114 2.727311 ESP Fit Center 7953 is at -1.508168 -0.276339 2.458687 ESP Fit Center 7954 is at -1.508168 -0.692287 2.458687 ESP Fit Center 7955 is at -1.395946 -1.092811 2.458687 ESP Fit Center 7956 is at -1.179826 -1.448206 2.458687 ESP Fit Center 7957 is at -0.875836 -1.732113 2.458687 ESP Fit Center 7958 is at -0.506522 -1.923476 2.458687 ESP Fit Center 7959 is at -0.099273 -2.008103 2.458687 ESP Fit Center 7960 is at 0.315706 -1.979718 2.458687 ESP Fit Center 7961 is at -1.682707 -1.098573 2.131368 ESP Fit Center 7962 is at -1.495558 -1.471217 2.131368 ESP Fit Center 7963 is at -1.227515 -1.790658 2.131368 ESP Fit Center 7964 is at -0.893030 -2.039673 2.131368 ESP Fit Center 7965 is at -0.510134 -2.204838 2.131368 ESP Fit Center 7966 is at -0.099470 -2.277249 2.131368 ESP Fit Center 7967 is at 0.316825 -2.253003 2.131368 ESP Fit Center 7968 is at 0.716306 -2.133406 2.131368 ESP Fit Center 7969 is at -1.609501 -1.657286 1.757933 ESP Fit Center 7970 is at -1.330346 -1.967318 1.757933 ESP Fit Center 7971 is at -0.992833 -2.212536 1.757933 ESP Fit Center 7972 is at -0.611711 -2.382222 1.757933 ESP Fit Center 7973 is at -0.203638 -2.468961 1.757933 ESP Fit Center 7974 is at 0.213552 -2.468961 1.757933 ESP Fit Center 7975 is at 0.621625 -2.382222 1.757933 ESP Fit Center 7976 is at 1.002747 -2.212536 1.757933 ESP Fit Center 7977 is at -1.493046 -1.982316 1.352732 ESP Fit Center 7978 is at -1.172016 -2.245778 1.352732 ESP Fit Center 7979 is at -0.805756 -2.441548 1.352732 ESP Fit Center 7980 is at -0.408341 -2.562103 1.352732 ESP Fit Center 7981 is at 0.004957 -2.602809 1.352732 ESP Fit Center 7982 is at 0.418255 -2.562103 1.352732 ESP Fit Center 7983 is at 0.815670 -2.441548 1.352732 ESP Fit Center 7984 is at 1.181930 -2.245778 1.352732 ESP Fit Center 7985 is at -1.075043 -2.354928 0.931336 ESP Fit Center 7986 is at -0.701510 -2.525515 0.931336 ESP Fit Center 7987 is at -0.302443 -2.622328 0.931336 ESP Fit Center 7988 is at 0.107734 -2.641867 0.931336 ESP Fit Center 7989 is at 0.514196 -2.583426 0.931336 ESP Fit Center 7990 is at 0.902253 -2.449118 0.931336 ESP Fit Center 7991 is at 1.257880 -2.243797 0.931336 ESP Fit Center 7992 is at -0.805756 -2.441548 0.509941 ESP Fit Center 7993 is at -0.408341 -2.562103 0.509941 ESP Fit Center 7994 is at 0.004957 -2.602809 0.509941 ESP Fit Center 7995 is at 0.418255 -2.562103 0.509941 ESP Fit Center 7996 is at 0.815670 -2.441548 0.509941 ESP Fit Center 7997 is at 1.181930 -2.245778 0.509941 ESP Fit Center 7998 is at -0.203638 -2.468961 0.104740 ESP Fit Center 7999 is at 0.213552 -2.468961 0.104740 ESP Fit Center 8000 is at 0.621625 -2.382222 0.104740 ESP Fit Center 8001 is at 1.002747 -2.212536 0.104740 ESP Fit Center 8002 is at 3.346908 2.331400 2.613958 ESP Fit Center 8003 is at 2.954477 2.467222 2.613958 ESP Fit Center 8004 is at 2.543433 2.526321 2.613958 ESP Fit Center 8005 is at 2.128633 2.506562 2.613958 ESP Fit Center 8006 is at 3.642357 2.427862 2.252712 ESP Fit Center 8007 is at 3.262302 2.605084 2.252712 ESP Fit Center 8008 is at 2.857246 2.713619 2.252712 ESP Fit Center 8009 is at 2.439498 2.750167 2.252712 ESP Fit Center 8010 is at 2.021749 2.713619 2.252712 ESP Fit Center 8011 is at 1.724048 -2.259035 1.026938 ESP Fit Center 8012 is at 2.129853 -2.337736 1.026938 ESP Fit Center 8013 is at 1.615424 -2.191789 0.604565 ESP Fit Center 8014 is at 2.022325 -2.289477 0.604565 ESP Fit Center 8015 is at 2.439498 -2.322309 0.604565 ESP Fit Center 8016 is at 1.809127 -2.144828 0.192592 ESP Fit Center 8017 is at 2.227446 -2.214633 0.192592 ESP Fit Center 8018 is at 1.616694 -1.916186 -0.198837 ESP Fit Center 8019 is at 2.021749 -2.024720 -0.198837 ESP Fit Center 8020 is at 1.725068 -1.719759 -0.560082 ESP Fit Center 8021 is at 2.964174 2.970689 2.248770 ESP Fit Center 8022 is at 3.380844 2.970689 2.220269 ESP Fit Center 8023 is at 3.172509 3.331536 2.220269 ESP Fit Center 8024 is at 2.755839 3.331536 2.220269 ESP Fit Center 8025 is at 2.547504 2.970689 2.220269 ESP Fit Center 8026 is at 3.789752 2.970689 2.135297 ESP Fit Center 8027 is at 3.679146 3.383478 2.135297 ESP Fit Center 8028 is at 3.376963 3.685661 2.135297 ESP Fit Center 8029 is at 2.964174 3.796267 2.135297 ESP Fit Center 8030 is at 2.551385 3.685661 2.135297 ESP Fit Center 8031 is at 2.249202 3.383478 2.135297 ESP Fit Center 8032 is at 2.138596 2.970689 2.135297 ESP Fit Center 8033 is at 3.679146 2.557900 2.135297 ESP Fit Center 8034 is at 4.183281 2.970689 1.995437 ESP Fit Center 8035 is at 4.109760 3.387648 1.995437 ESP Fit Center 8036 is at 3.898065 3.754316 1.995437 ESP Fit Center 8037 is at 3.573728 4.026467 1.995437 ESP Fit Center 8038 is at 3.175870 4.171275 1.995437 ESP Fit Center 8039 is at 2.752478 4.171275 1.995437 ESP Fit Center 8040 is at 2.354620 4.026467 1.995437 ESP Fit Center 8041 is at 2.030284 3.754316 1.995437 ESP Fit Center 8042 is at 1.818588 3.387648 1.995437 ESP Fit Center 8043 is at 1.745067 2.970689 1.995437 ESP Fit Center 8044 is at 4.554101 2.970689 1.803293 ESP Fit Center 8045 is at 4.499926 3.382192 1.803293 ESP Fit Center 8046 is at 4.341091 3.765652 1.803293 ESP Fit Center 8047 is at 4.088422 4.094937 1.803293 ESP Fit Center 8048 is at 3.759138 4.347606 1.803293 ESP Fit Center 8049 is at 3.375677 4.506440 1.803293 ESP Fit Center 8050 is at 2.964174 4.560616 1.803293 ESP Fit Center 8051 is at 2.552671 4.506440 1.803293 ESP Fit Center 8052 is at 2.169211 4.347606 1.803293 ESP Fit Center 8053 is at 1.839926 4.094937 1.803293 ESP Fit Center 8054 is at 1.587257 3.765652 1.803293 ESP Fit Center 8055 is at 1.428423 3.382192 1.803293 ESP Fit Center 8056 is at 4.850154 3.385825 1.562447 ESP Fit Center 8057 is at 4.716819 3.781549 1.562447 ESP Fit Center 8058 is at 4.501533 4.139359 1.562447 ESP Fit Center 8059 is at 4.214361 4.442522 1.562447 ESP Fit Center 8060 is at 3.868731 4.676865 1.562447 ESP Fit Center 8061 is at 3.480806 4.831428 1.562447 ESP Fit Center 8062 is at 3.068723 4.898986 1.562447 ESP Fit Center 8063 is at 2.651752 4.876378 1.562447 ESP Fit Center 8064 is at 2.249390 4.764663 1.562447 ESP Fit Center 8065 is at 1.880449 4.569063 1.562447 ESP Fit Center 8066 is at 1.562183 4.298725 1.562447 ESP Fit Center 8067 is at 1.309472 3.966290 1.562447 ESP Fit Center 8068 is at 1.134133 3.587301 1.562447 ESP Fit Center 8069 is at 5.200532 2.970689 1.277383 ESP Fit Center 8070 is at 5.162454 3.381619 1.277383 ESP Fit Center 8071 is at 5.049516 3.778555 1.277383 ESP Fit Center 8072 is at 4.865564 4.147980 1.277383 ESP Fit Center 8073 is at 4.616863 4.477314 1.277383 ESP Fit Center 8074 is at 4.311881 4.755341 1.277383 ESP Fit Center 8075 is at 3.961005 4.972595 1.277383 ESP Fit Center 8076 is at 3.576183 5.121676 1.277383 ESP Fit Center 8077 is at 3.170519 5.197507 1.277383 ESP Fit Center 8078 is at 2.757829 5.197507 1.277383 ESP Fit Center 8079 is at 2.352166 5.121676 1.277383 ESP Fit Center 8080 is at 1.967344 4.972595 1.277383 ESP Fit Center 8081 is at 1.616467 4.755341 1.277383 ESP Fit Center 8082 is at 1.311486 4.477314 1.277383 ESP Fit Center 8083 is at 1.062784 4.147980 1.277383 ESP Fit Center 8084 is at 5.464102 2.970689 0.953412 ESP Fit Center 8085 is at 5.430006 3.382164 0.953412 ESP Fit Center 8086 is at 5.328649 3.782414 0.953412 ESP Fit Center 8087 is at 5.162795 4.160523 0.953412 ESP Fit Center 8088 is at 4.936968 4.506176 0.953412 ESP Fit Center 8089 is at 4.657329 4.809946 0.953412 ESP Fit Center 8090 is at 4.331505 5.063545 0.953412 ESP Fit Center 8091 is at 3.968384 5.260056 0.953412 ESP Fit Center 8092 is at 3.577870 5.394120 0.953412 ESP Fit Center 8093 is at 3.170617 5.462078 0.953412 ESP Fit Center 8094 is at 2.757732 5.462078 0.953412 ESP Fit Center 8095 is at 2.350478 5.394120 0.953412 ESP Fit Center 8096 is at 1.959965 5.260056 0.953412 ESP Fit Center 8097 is at 1.596843 5.063545 0.953412 ESP Fit Center 8098 is at 1.271019 4.809946 0.953412 ESP Fit Center 8099 is at 0.991380 4.506176 0.953412 ESP Fit Center 8100 is at 0.765553 4.160523 0.953412 ESP Fit Center 8101 is at 5.681103 2.970689 0.596569 ESP Fit Center 8102 is at 5.649262 3.385426 0.596569 ESP Fit Center 8103 is at 5.554484 3.790442 0.596569 ESP Fit Center 8104 is at 5.398992 4.176244 0.596569 ESP Fit Center 8105 is at 5.186430 4.533789 0.596569 ESP Fit Center 8106 is at 4.921780 4.854696 0.596569 ESP Fit Center 8107 is at 4.611245 5.131443 0.596569 ESP Fit Center 8108 is at 4.262105 5.357544 0.596569 ESP Fit Center 8109 is at 3.882542 5.527699 0.596569 ESP Fit Center 8110 is at 3.481453 5.637921 0.596569 ESP Fit Center 8111 is at 3.068240 5.685624 0.596569 ESP Fit Center 8112 is at 2.652587 5.669692 0.596569 ESP Fit Center 8113 is at 2.244238 5.590497 0.596569 ESP Fit Center 8114 is at 1.852764 5.449896 0.596569 ESP Fit Center 8115 is at 1.487340 5.251185 0.596569 ESP Fit Center 8116 is at 1.156532 4.999021 0.596569 ESP Fit Center 8117 is at 0.868093 4.699314 0.596569 ESP Fit Center 8118 is at 0.628785 4.359090 0.596569 ESP Fit Center 8119 is at 5.847493 2.970689 0.213502 ESP Fit Center 8120 is at 5.818144 3.381028 0.213502 ESP Fit Center 8121 is at 5.730698 3.783014 0.213502 ESP Fit Center 8122 is at 5.586933 4.168463 0.213502 ESP Fit Center 8123 is at 5.389776 4.529529 0.213502 ESP Fit Center 8124 is at 5.143241 4.858861 0.213502 ESP Fit Center 8125 is at 4.852346 5.149756 0.213502 ESP Fit Center 8126 is at 4.523014 5.396291 0.213502 ESP Fit Center 8127 is at 4.161948 5.593448 0.213502 ESP Fit Center 8128 is at 3.776499 5.737213 0.213502 ESP Fit Center 8129 is at 3.374513 5.824659 0.213502 ESP Fit Center 8130 is at 2.964174 5.854007 0.213502 ESP Fit Center 8131 is at 2.553835 5.824659 0.213502 ESP Fit Center 8132 is at 2.151849 5.737213 0.213502 ESP Fit Center 8133 is at 1.766400 5.593448 0.213502 ESP Fit Center 8134 is at 1.405334 5.396291 0.213502 ESP Fit Center 8135 is at 1.076002 5.149756 0.213502 ESP Fit Center 8136 is at 0.785107 4.858861 0.213502 ESP Fit Center 8137 is at 5.960171 2.970689 -0.188655 ESP Fit Center 8138 is at 5.932267 3.378644 -0.188655 ESP Fit Center 8139 is at 5.849072 3.778999 -0.188655 ESP Fit Center 8140 is at 5.712137 4.164298 -0.188655 ESP Fit Center 8141 is at 5.524012 4.527361 -0.188655 ESP Fit Center 8142 is at 5.288203 4.861427 -0.188655 ESP Fit Center 8143 is at 5.009101 5.160272 -0.188655 ESP Fit Center 8144 is at 4.691907 5.418329 -0.188655 ESP Fit Center 8145 is at 4.342528 5.630791 -0.188655 ESP Fit Center 8146 is at 3.967473 5.793700 -0.188655 ESP Fit Center 8147 is at 3.573728 5.904022 -0.188655 ESP Fit Center 8148 is at 3.168628 5.959702 -0.188655 ESP Fit Center 8149 is at 2.759720 5.959702 -0.188655 ESP Fit Center 8150 is at 2.354620 5.904022 -0.188655 ESP Fit Center 8151 is at 1.960876 5.793700 -0.188655 ESP Fit Center 8152 is at 1.585820 5.630791 -0.188655 ESP Fit Center 8153 is at 1.236441 5.418329 -0.188655 ESP Fit Center 8154 is at 0.919247 5.160272 -0.188655 ESP Fit Center 8155 is at 6.017041 2.970689 -0.602408 ESP Fit Center 8156 is at 5.988606 3.386388 -0.602408 ESP Fit Center 8157 is at 5.903832 3.794343 -0.602408 ESP Fit Center 8158 is at 5.764298 4.186954 -0.602408 ESP Fit Center 8159 is at 5.572602 4.556909 -0.602408 ESP Fit Center 8160 is at 5.332317 4.897316 -0.602408 ESP Fit Center 8161 is at 5.047918 5.201834 -0.602408 ESP Fit Center 8162 is at 4.724702 5.464789 -0.602408 ESP Fit Center 8163 is at 4.368691 5.681284 -0.602408 ESP Fit Center 8164 is at 3.986517 5.847286 -0.602408 ESP Fit Center 8165 is at 3.585298 5.959702 -0.602408 ESP Fit Center 8166 is at 3.172509 6.016439 -0.602408 ESP Fit Center 8167 is at 2.755839 6.016439 -0.602408 ESP Fit Center 8168 is at 2.343050 5.959702 -0.602408 ESP Fit Center 8169 is at 1.941831 5.847286 -0.602408 ESP Fit Center 8170 is at 1.559657 5.681284 -0.602408 ESP Fit Center 8171 is at 1.203646 5.464789 -0.602408 ESP Fit Center 8172 is at 0.880431 5.201834 -0.602408 ESP Fit Center 8173 is at 5.988606 2.554990 -0.602408 ESP Fit Center 8174 is at 6.017041 2.970689 -1.020052 ESP Fit Center 8175 is at 5.988606 3.386388 -1.020052 ESP Fit Center 8176 is at 5.903832 3.794343 -1.020052 ESP Fit Center 8177 is at 5.764298 4.186954 -1.020052 ESP Fit Center 8178 is at 5.572602 4.556909 -1.020052 ESP Fit Center 8179 is at 5.332317 4.897316 -1.020052 ESP Fit Center 8180 is at 5.047918 5.201834 -1.020052 ESP Fit Center 8181 is at 4.724702 5.464789 -1.020052 ESP Fit Center 8182 is at 4.368691 5.681284 -1.020052 ESP Fit Center 8183 is at 3.986517 5.847286 -1.020052 ESP Fit Center 8184 is at 3.585298 5.959702 -1.020052 ESP Fit Center 8185 is at 3.172509 6.016439 -1.020052 ESP Fit Center 8186 is at 2.755839 6.016439 -1.020052 ESP Fit Center 8187 is at 2.343050 5.959702 -1.020052 ESP Fit Center 8188 is at 1.941831 5.847286 -1.020052 ESP Fit Center 8189 is at 1.559657 5.681284 -1.020052 ESP Fit Center 8190 is at 1.203646 5.464789 -1.020052 ESP Fit Center 8191 is at 5.903832 2.147035 -1.020052 ESP Fit Center 8192 is at 5.988606 2.554990 -1.020052 ESP Fit Center 8193 is at 5.960171 2.970689 -1.433805 ESP Fit Center 8194 is at 5.932267 3.378644 -1.433805 ESP Fit Center 8195 is at 5.849072 3.778999 -1.433805 ESP Fit Center 8196 is at 5.712137 4.164298 -1.433805 ESP Fit Center 8197 is at 5.524012 4.527361 -1.433805 ESP Fit Center 8198 is at 5.288203 4.861427 -1.433805 ESP Fit Center 8199 is at 5.009101 5.160272 -1.433805 ESP Fit Center 8200 is at 4.691907 5.418329 -1.433805 ESP Fit Center 8201 is at 4.342528 5.630791 -1.433805 ESP Fit Center 8202 is at 3.967473 5.793700 -1.433805 ESP Fit Center 8203 is at 3.573728 5.904022 -1.433805 ESP Fit Center 8204 is at 3.168628 5.959702 -1.433805 ESP Fit Center 8205 is at 2.759720 5.959702 -1.433805 ESP Fit Center 8206 is at 2.354620 5.904022 -1.433805 ESP Fit Center 8207 is at 1.960876 5.793700 -1.433805 ESP Fit Center 8208 is at 1.585820 5.630791 -1.433805 ESP Fit Center 8209 is at 1.236441 5.418329 -1.433805 ESP Fit Center 8210 is at 5.712137 1.777080 -1.433805 ESP Fit Center 8211 is at 5.849072 2.162379 -1.433805 ESP Fit Center 8212 is at 5.932267 2.562734 -1.433805 ESP Fit Center 8213 is at 5.847493 2.970689 -1.835962 ESP Fit Center 8214 is at 5.818144 3.381028 -1.835962 ESP Fit Center 8215 is at 5.730698 3.783014 -1.835962 ESP Fit Center 8216 is at 5.586933 4.168463 -1.835962 ESP Fit Center 8217 is at 5.389776 4.529529 -1.835962 ESP Fit Center 8218 is at 5.143241 4.858861 -1.835962 ESP Fit Center 8219 is at 4.852346 5.149756 -1.835962 ESP Fit Center 8220 is at 4.523014 5.396291 -1.835962 ESP Fit Center 8221 is at 4.161948 5.593448 -1.835962 ESP Fit Center 8222 is at 3.776499 5.737213 -1.835962 ESP Fit Center 8223 is at 3.374513 5.824659 -1.835962 ESP Fit Center 8224 is at 2.964174 5.854007 -1.835962 ESP Fit Center 8225 is at 2.553835 5.824659 -1.835962 ESP Fit Center 8226 is at 2.151849 5.737213 -1.835962 ESP Fit Center 8227 is at 1.766400 5.593448 -1.835962 ESP Fit Center 8228 is at 1.405334 5.396291 -1.835962 ESP Fit Center 8229 is at 5.389776 1.411849 -1.835962 ESP Fit Center 8230 is at 5.586933 1.772915 -1.835962 ESP Fit Center 8231 is at 5.730698 2.158364 -1.835962 ESP Fit Center 8232 is at 5.818144 2.560350 -1.835962 ESP Fit Center 8233 is at 5.681103 2.970689 -2.219029 ESP Fit Center 8234 is at 5.649262 3.385426 -2.219029 ESP Fit Center 8235 is at 5.554484 3.790442 -2.219029 ESP Fit Center 8236 is at 5.398992 4.176244 -2.219029 ESP Fit Center 8237 is at 5.186430 4.533789 -2.219029 ESP Fit Center 8238 is at 4.921780 4.854696 -2.219029 ESP Fit Center 8239 is at 4.611245 5.131443 -2.219029 ESP Fit Center 8240 is at 4.262105 5.357544 -2.219029 ESP Fit Center 8241 is at 3.882542 5.527699 -2.219029 ESP Fit Center 8242 is at 3.481453 5.637921 -2.219029 ESP Fit Center 8243 is at 3.068240 5.685624 -2.219029 ESP Fit Center 8244 is at 2.652587 5.669692 -2.219029 ESP Fit Center 8245 is at 2.244238 5.590497 -2.219029 ESP Fit Center 8246 is at 1.852764 5.449896 -2.219029 ESP Fit Center 8247 is at 5.186430 1.407589 -2.219029 ESP Fit Center 8248 is at 5.398992 1.765134 -2.219029 ESP Fit Center 8249 is at 5.554484 2.150936 -2.219029 ESP Fit Center 8250 is at 5.649262 2.555952 -2.219029 ESP Fit Center 8251 is at 5.464102 2.970689 -2.575872 ESP Fit Center 8252 is at 5.430006 3.382164 -2.575872 ESP Fit Center 8253 is at 5.328649 3.782414 -2.575872 ESP Fit Center 8254 is at 5.162795 4.160523 -2.575872 ESP Fit Center 8255 is at 4.936968 4.506176 -2.575872 ESP Fit Center 8256 is at 4.657329 4.809946 -2.575872 ESP Fit Center 8257 is at 4.331505 5.063545 -2.575872 ESP Fit Center 8258 is at 3.968384 5.260056 -2.575872 ESP Fit Center 8259 is at 3.577870 5.394120 -2.575872 ESP Fit Center 8260 is at 3.170617 5.462078 -2.575872 ESP Fit Center 8261 is at 2.757732 5.462078 -2.575872 ESP Fit Center 8262 is at 2.350478 5.394120 -2.575872 ESP Fit Center 8263 is at 1.959965 5.260056 -2.575872 ESP Fit Center 8264 is at 2.757732 0.479300 -2.575872 ESP Fit Center 8265 is at 3.170617 0.479300 -2.575872 ESP Fit Center 8266 is at 4.936968 1.435202 -2.575872 ESP Fit Center 8267 is at 5.162795 1.780855 -2.575872 ESP Fit Center 8268 is at 5.328649 2.158964 -2.575872 ESP Fit Center 8269 is at 5.430006 2.559214 -2.575872 ESP Fit Center 8270 is at 5.200532 2.970689 -2.899843 ESP Fit Center 8271 is at 5.162454 3.381619 -2.899843 ESP Fit Center 8272 is at 5.049516 3.778555 -2.899843 ESP Fit Center 8273 is at 4.865564 4.147980 -2.899843 ESP Fit Center 8274 is at 4.616863 4.477314 -2.899843 ESP Fit Center 8275 is at 4.311881 4.755341 -2.899843 ESP Fit Center 8276 is at 3.961005 4.972595 -2.899843 ESP Fit Center 8277 is at 3.576183 5.121676 -2.899843 ESP Fit Center 8278 is at 3.170519 5.197507 -2.899843 ESP Fit Center 8279 is at 2.757829 5.197507 -2.899843 ESP Fit Center 8280 is at 2.352166 5.121676 -2.899843 ESP Fit Center 8281 is at 1.967344 4.972595 -2.899843 ESP Fit Center 8282 is at 2.352166 0.819702 -2.899843 ESP Fit Center 8283 is at 2.757829 0.743871 -2.899843 ESP Fit Center 8284 is at 3.170519 0.743871 -2.899843 ESP Fit Center 8285 is at 3.576183 0.819702 -2.899843 ESP Fit Center 8286 is at 3.961005 0.968783 -2.899843 ESP Fit Center 8287 is at 4.311881 1.186037 -2.899843 ESP Fit Center 8288 is at 4.616863 1.464064 -2.899843 ESP Fit Center 8289 is at 4.865564 1.793398 -2.899843 ESP Fit Center 8290 is at 5.049516 2.162823 -2.899843 ESP Fit Center 8291 is at 5.162454 2.559759 -2.899843 ESP Fit Center 8292 is at 4.895303 2.970689 -3.184906 ESP Fit Center 8293 is at 4.850154 3.385825 -3.184906 ESP Fit Center 8294 is at 4.716819 3.781549 -3.184906 ESP Fit Center 8295 is at 4.501533 4.139359 -3.184906 ESP Fit Center 8296 is at 4.214361 4.442522 -3.184906 ESP Fit Center 8297 is at 3.868731 4.676865 -3.184906 ESP Fit Center 8298 is at 3.480806 4.831428 -3.184906 ESP Fit Center 8299 is at 3.068723 4.898986 -3.184906 ESP Fit Center 8300 is at 2.651752 4.876378 -3.184906 ESP Fit Center 8301 is at 2.249390 4.764663 -3.184906 ESP Fit Center 8302 is at 2.249390 1.176715 -3.184906 ESP Fit Center 8303 is at 2.651752 1.065000 -3.184906 ESP Fit Center 8304 is at 3.068723 1.042392 -3.184906 ESP Fit Center 8305 is at 3.480806 1.109950 -3.184906 ESP Fit Center 8306 is at 3.868731 1.264513 -3.184906 ESP Fit Center 8307 is at 4.214361 1.498856 -3.184906 ESP Fit Center 8308 is at 4.501533 1.802019 -3.184906 ESP Fit Center 8309 is at 4.716819 2.159829 -3.184906 ESP Fit Center 8310 is at 4.850154 2.555553 -3.184906 ESP Fit Center 8311 is at 4.554101 2.970689 -3.425753 ESP Fit Center 8312 is at 4.499926 3.382192 -3.425753 ESP Fit Center 8313 is at 4.341091 3.765652 -3.425753 ESP Fit Center 8314 is at 4.088422 4.094937 -3.425753 ESP Fit Center 8315 is at 3.759138 4.347606 -3.425753 ESP Fit Center 8316 is at 3.375677 4.506440 -3.425753 ESP Fit Center 8317 is at 2.964174 4.560616 -3.425753 ESP Fit Center 8318 is at 2.552671 4.506440 -3.425753 ESP Fit Center 8319 is at 2.169211 4.347606 -3.425753 ESP Fit Center 8320 is at 2.169211 1.593772 -3.425753 ESP Fit Center 8321 is at 2.552671 1.434938 -3.425753 ESP Fit Center 8322 is at 2.964174 1.380762 -3.425753 ESP Fit Center 8323 is at 3.375677 1.434938 -3.425753 ESP Fit Center 8324 is at 3.759138 1.593772 -3.425753 ESP Fit Center 8325 is at 4.088422 1.846441 -3.425753 ESP Fit Center 8326 is at 4.341091 2.175726 -3.425753 ESP Fit Center 8327 is at 4.499926 2.559186 -3.425753 ESP Fit Center 8328 is at 4.183281 2.970689 -3.617897 ESP Fit Center 8329 is at 4.109760 3.387648 -3.617897 ESP Fit Center 8330 is at 3.898065 3.754316 -3.617897 ESP Fit Center 8331 is at 3.573728 4.026467 -3.617897 ESP Fit Center 8332 is at 3.175870 4.171275 -3.617897 ESP Fit Center 8333 is at 2.752478 4.171275 -3.617897 ESP Fit Center 8334 is at 2.354620 4.026467 -3.617897 ESP Fit Center 8335 is at 2.030284 3.754316 -3.617897 ESP Fit Center 8336 is at 2.030284 2.187062 -3.617897 ESP Fit Center 8337 is at 2.354620 1.914911 -3.617897 ESP Fit Center 8338 is at 2.752478 1.770103 -3.617897 ESP Fit Center 8339 is at 3.175870 1.770103 -3.617897 ESP Fit Center 8340 is at 3.573728 1.914911 -3.617897 ESP Fit Center 8341 is at 3.898065 2.187062 -3.617897 ESP Fit Center 8342 is at 4.109760 2.553730 -3.617897 ESP Fit Center 8343 is at 3.789752 2.970689 -3.757757 ESP Fit Center 8344 is at 3.679146 3.383478 -3.757757 ESP Fit Center 8345 is at 3.376963 3.685661 -3.757757 ESP Fit Center 8346 is at 2.964174 3.796267 -3.757757 ESP Fit Center 8347 is at 2.551385 3.685661 -3.757757 ESP Fit Center 8348 is at 2.249202 3.383478 -3.757757 ESP Fit Center 8349 is at 2.138596 2.970689 -3.757757 ESP Fit Center 8350 is at 2.249202 2.557900 -3.757757 ESP Fit Center 8351 is at 2.551385 2.255717 -3.757757 ESP Fit Center 8352 is at 2.964174 2.145111 -3.757757 ESP Fit Center 8353 is at 3.376963 2.255717 -3.757757 ESP Fit Center 8354 is at 3.679146 2.557900 -3.757757 ESP Fit Center 8355 is at 3.380844 2.970689 -3.842729 ESP Fit Center 8356 is at 3.172509 3.331536 -3.842729 ESP Fit Center 8357 is at 2.755839 3.331536 -3.842729 ESP Fit Center 8358 is at 2.547504 2.970689 -3.842729 ESP Fit Center 8359 is at 2.755839 2.609842 -3.842729 ESP Fit Center 8360 is at 3.172509 2.609842 -3.842729 ESP Fit Center 8361 is at 2.964174 2.970689 -3.871230 ESP Fit Center 8362 is at 0.798761 5.162610 -0.831217 ESP Fit Center 8363 is at 0.382467 5.186857 -0.831217 ESP Fit Center 8364 is at 0.695488 5.378569 -1.204652 ESP Fit Center 8365 is at 0.278299 5.378569 -1.204652 ESP Fit Center 8366 is at -0.129775 5.291830 -1.204652 ESP Fit Center 8367 is at -0.510896 5.122144 -1.204652 ESP Fit Center 8368 is at 0.900192 5.471711 -1.609853 ESP Fit Center 8369 is at 0.486894 5.512417 -1.609853 ESP Fit Center 8370 is at 0.073595 5.471711 -1.609853 ESP Fit Center 8371 is at -0.323820 5.351156 -1.609853 ESP Fit Center 8372 is at -0.690080 5.155386 -1.609853 ESP Fit Center 8373 is at -1.011110 4.891924 -1.609853 ESP Fit Center 8374 is at 1.384190 5.358726 -2.031249 ESP Fit Center 8375 is at 0.996133 5.493034 -2.031249 ESP Fit Center 8376 is at 0.589670 5.551474 -2.031249 ESP Fit Center 8377 is at 0.179493 5.531935 -2.031249 ESP Fit Center 8378 is at -0.219573 5.435123 -2.031249 ESP Fit Center 8379 is at -0.593106 5.264536 -2.031249 ESP Fit Center 8380 is at -0.927606 5.026340 -2.031249 ESP Fit Center 8381 is at -1.210981 4.729144 -2.031249 ESP Fit Center 8382 is at 1.297607 5.351156 -2.452644 ESP Fit Center 8383 is at 0.900192 5.471711 -2.452644 ESP Fit Center 8384 is at 0.486894 5.512417 -2.452644 ESP Fit Center 8385 is at 0.073595 5.471711 -2.452644 ESP Fit Center 8386 is at -0.323820 5.351156 -2.452644 ESP Fit Center 8387 is at -0.690080 5.155386 -2.452644 ESP Fit Center 8388 is at -1.011110 4.891924 -2.452644 ESP Fit Center 8389 is at 1.484683 5.122144 -2.857845 ESP Fit Center 8390 is at 1.103562 5.291830 -2.857845 ESP Fit Center 8391 is at 0.695488 5.378569 -2.857845 ESP Fit Center 8392 is at 0.278299 5.378569 -2.857845 ESP Fit Center 8393 is at -0.129775 5.291830 -2.857845 ESP Fit Center 8394 is at -0.510896 5.122144 -2.857845 ESP Fit Center 8395 is at -0.848410 4.876926 -2.857845 ESP Fit Center 8396 is at -1.127564 4.566893 -2.857845 ESP Fit Center 8397 is at 1.862690 4.548351 -3.231280 ESP Fit Center 8398 is at 1.559375 4.834514 -3.231280 ESP Fit Center 8399 is at 1.198243 5.043014 -3.231280 ESP Fit Center 8400 is at 0.798761 5.162610 -3.231280 ESP Fit Center 8401 is at 0.382467 5.186857 -3.231280 ESP Fit Center 8402 is at -0.028198 5.114446 -3.231280 ESP Fit Center 8403 is at -0.411094 4.949280 -3.231280 ESP Fit Center 8404 is at -0.745579 4.700265 -3.231280 ESP Fit Center 8405 is at -1.013621 4.380825 -3.231280 ESP Fit Center 8406 is at 1.791892 4.187508 -3.558599 ESP Fit Center 8407 is at 1.529392 4.510164 -3.558599 ESP Fit Center 8408 is at 1.189574 4.750033 -3.558599 ESP Fit Center 8409 is at 0.797642 4.889326 -3.558599 ESP Fit Center 8410 is at 0.382663 4.917711 -3.558599 ESP Fit Center 8411 is at -0.024585 4.833084 -3.558599 ESP Fit Center 8412 is at -0.393900 4.641720 -3.558599 ESP Fit Center 8413 is at -0.697890 4.357814 -3.558599 ESP Fit Center 8414 is at -0.914010 4.002419 -3.558599 ESP Fit Center 8415 is at 1.686925 3.393921 -3.827223 ESP Fit Center 8416 is at 1.614554 3.804356 -3.827223 ESP Fit Center 8417 is at 1.406171 4.165286 -3.827223 ESP Fit Center 8418 is at 1.086909 4.433179 -3.827223 ESP Fit Center 8419 is at 0.695277 4.575721 -3.827223 ESP Fit Center 8420 is at 0.278510 4.575721 -3.827223 ESP Fit Center 8421 is at -0.113122 4.433179 -3.827223 ESP Fit Center 8422 is at -0.432384 4.165286 -3.827223 ESP Fit Center 8423 is at -0.640767 3.804356 -3.827223 ESP Fit Center 8424 is at 1.614554 2.983486 -3.827223 ESP Fit Center 8425 is at 1.313490 3.393921 -4.026828 ESP Fit Center 8426 is at 1.202747 3.807219 -4.026828 ESP Fit Center 8427 is at 0.900192 4.109774 -4.026828 ESP Fit Center 8428 is at 0.486894 4.220517 -4.026828 ESP Fit Center 8429 is at 0.073595 4.109774 -4.026828 ESP Fit Center 8430 is at -0.228960 3.807219 -4.026828 ESP Fit Center 8431 is at -0.339703 3.393921 -4.026828 ESP Fit Center 8432 is at -0.228960 2.980623 -4.026828 ESP Fit Center 8433 is at 1.202747 2.980623 -4.026828 ESP Fit Center 8434 is at 0.908289 3.393921 -4.149745 ESP Fit Center 8435 is at 0.697591 3.758860 -4.149745 ESP Fit Center 8436 is at 0.276196 3.758860 -4.149745 ESP Fit Center 8437 is at 0.065498 3.393921 -4.149745 ESP Fit Center 8438 is at 0.276196 3.028982 -4.149745 ESP Fit Center 8439 is at 0.697591 3.028982 -4.149745 ESP Fit Center 8440 is at 0.486894 3.393921 -4.191249 ESP Fit Center 8441 is at -2.243825 4.122168 -0.435085 ESP Fit Center 8442 is at -2.637275 3.984494 -0.435085 ESP Fit Center 8443 is at -1.829605 4.411793 -0.782059 ESP Fit Center 8444 is at -2.240162 4.371357 -0.782059 ESP Fit Center 8445 is at -2.634940 4.251602 -0.782059 ESP Fit Center 8446 is at -2.998771 4.057131 -0.782059 ESP Fit Center 8447 is at -3.317670 3.795416 -0.782059 ESP Fit Center 8448 is at -3.579385 3.476517 -0.782059 ESP Fit Center 8449 is at -1.618915 4.581064 -1.165950 ESP Fit Center 8450 is at -2.040296 4.581064 -1.165950 ESP Fit Center 8451 is at -2.454502 4.503635 -1.165950 ESP Fit Center 8452 is at -2.847428 4.351415 -1.165950 ESP Fit Center 8453 is at -3.205693 4.129586 -1.165950 ESP Fit Center 8454 is at -3.517098 3.845704 -1.165950 ESP Fit Center 8455 is at -3.771036 3.509435 -1.165950 ESP Fit Center 8456 is at -3.958862 3.132230 -1.165950 ESP Fit Center 8457 is at -1.414051 4.664078 -1.575094 ESP Fit Center 8458 is at -1.829605 4.700434 -1.575094 ESP Fit Center 8459 is at -2.245160 4.664078 -1.575094 ESP Fit Center 8460 is at -2.648088 4.556114 -1.575094 ESP Fit Center 8461 is at -3.026147 4.379822 -1.575094 ESP Fit Center 8462 is at -3.367849 4.140559 -1.575094 ESP Fit Center 8463 is at -3.662813 3.845595 -1.575094 ESP Fit Center 8464 is at -3.902076 3.503893 -1.575094 ESP Fit Center 8465 is at -4.078368 3.125834 -1.575094 ESP Fit Center 8466 is at -4.186332 2.722906 -1.575094 ESP Fit Center 8467 is at -4.222688 2.307351 -1.575094 ESP Fit Center 8468 is at -1.317655 4.682811 -1.997059 ESP Fit Center 8469 is at -1.726473 4.735162 -1.997059 ESP Fit Center 8470 is at -2.138259 4.717669 -1.997059 ESP Fit Center 8471 is at -2.541165 4.630837 -1.997059 ESP Fit Center 8472 is at -2.923600 4.477161 -1.997059 ESP Fit Center 8473 is at -3.274564 4.261064 -1.997059 ESP Fit Center 8474 is at -3.583959 3.988763 -1.997059 ESP Fit Center 8475 is at -3.842884 3.668090 -1.997059 ESP Fit Center 8476 is at -4.043891 3.308271 -1.997059 ESP Fit Center 8477 is at -4.181196 2.919658 -1.997059 ESP Fit Center 8478 is at -4.250851 2.513430 -1.997059 ESP Fit Center 8479 is at -4.250851 2.101273 -1.997059 ESP Fit Center 8480 is at -4.181196 1.695045 -1.997059 ESP Fit Center 8481 is at -1.414051 4.664078 -2.419024 ESP Fit Center 8482 is at -1.829605 4.700434 -2.419024 ESP Fit Center 8483 is at -2.245160 4.664078 -2.419024 ESP Fit Center 8484 is at -2.648088 4.556114 -2.419024 ESP Fit Center 8485 is at -3.026147 4.379822 -2.419024 ESP Fit Center 8486 is at -3.367849 4.140559 -2.419024 ESP Fit Center 8487 is at -3.662813 3.845595 -2.419024 ESP Fit Center 8488 is at -3.902076 3.503893 -2.419024 ESP Fit Center 8489 is at -4.078368 3.125834 -2.419024 ESP Fit Center 8490 is at -4.186332 2.722906 -2.419024 ESP Fit Center 8491 is at -4.222688 2.307351 -2.419024 ESP Fit Center 8492 is at -4.186332 1.891797 -2.419024 ESP Fit Center 8493 is at -4.078368 1.488869 -2.419024 ESP Fit Center 8494 is at -3.902076 1.110810 -2.419024 ESP Fit Center 8495 is at -1.204709 4.503635 -2.828168 ESP Fit Center 8496 is at -1.618915 4.581064 -2.828168 ESP Fit Center 8497 is at -2.040296 4.581064 -2.828168 ESP Fit Center 8498 is at -2.454502 4.503635 -2.828168 ESP Fit Center 8499 is at -2.847428 4.351415 -2.828168 ESP Fit Center 8500 is at -3.205693 4.129586 -2.828168 ESP Fit Center 8501 is at -3.517098 3.845704 -2.828168 ESP Fit Center 8502 is at -3.771036 3.509435 -2.828168 ESP Fit Center 8503 is at -3.958862 3.132230 -2.828168 ESP Fit Center 8504 is at -4.074178 2.726935 -2.828168 ESP Fit Center 8505 is at -4.113058 2.307351 -2.828168 ESP Fit Center 8506 is at -4.074178 1.887768 -2.828168 ESP Fit Center 8507 is at -3.958862 1.482473 -2.828168 ESP Fit Center 8508 is at -3.771036 1.105268 -2.828168 ESP Fit Center 8509 is at -1.419049 4.371357 -3.212059 ESP Fit Center 8510 is at -1.829605 4.411793 -3.212059 ESP Fit Center 8511 is at -2.240162 4.371357 -3.212059 ESP Fit Center 8512 is at -2.634940 4.251602 -3.212059 ESP Fit Center 8513 is at -2.998771 4.057131 -3.212059 ESP Fit Center 8514 is at -3.317670 3.795416 -3.212059 ESP Fit Center 8515 is at -3.579385 3.476517 -3.212059 ESP Fit Center 8516 is at -3.773856 3.112686 -3.212059 ESP Fit Center 8517 is at -3.893611 2.717908 -3.212059 ESP Fit Center 8518 is at -3.934047 2.307351 -3.212059 ESP Fit Center 8519 is at -3.893611 1.896795 -3.212059 ESP Fit Center 8520 is at -3.773856 1.502016 -3.212059 ESP Fit Center 8521 is at -3.579385 1.138186 -3.212059 ESP Fit Center 8522 is at -3.317670 0.819286 -3.212059 ESP Fit Center 8523 is at -1.021936 3.984494 -3.559033 ESP Fit Center 8524 is at -1.415385 4.122168 -3.559033 ESP Fit Center 8525 is at -1.829605 4.168839 -3.559033 ESP Fit Center 8526 is at -2.243825 4.122168 -3.559033 ESP Fit Center 8527 is at -2.637275 3.984494 -3.559033 ESP Fit Center 8528 is at -2.990224 3.762721 -3.559033 ESP Fit Center 8529 is at -3.284975 3.467970 -3.559033 ESP Fit Center 8530 is at -3.506748 3.115021 -3.559033 ESP Fit Center 8531 is at -3.644422 2.721571 -3.559033 ESP Fit Center 8532 is at -3.691093 2.307351 -3.559033 ESP Fit Center 8533 is at -3.644422 1.893131 -3.559033 ESP Fit Center 8534 is at -3.506748 1.499682 -3.559033 ESP Fit Center 8535 is at -3.284975 1.146733 -3.559033 ESP Fit Center 8536 is at -2.990224 0.851981 -3.559033 ESP Fit Center 8537 is at -2.637275 0.630209 -3.559033 ESP Fit Center 8538 is at -2.243825 0.492535 -3.559033 ESP Fit Center 8539 is at -1.829605 0.445863 -3.559033 ESP Fit Center 8540 is at -1.415385 0.492535 -3.559033 ESP Fit Center 8541 is at -0.763475 3.448898 -3.858547 ESP Fit Center 8542 is at -1.110996 3.694205 -3.858547 ESP Fit Center 8543 is at -1.511812 3.836655 -3.858547 ESP Fit Center 8544 is at -1.936198 3.865684 -3.858547 ESP Fit Center 8545 is at -2.352679 3.779138 -3.858547 ESP Fit Center 8546 is at -2.730365 3.583437 -3.858547 ESP Fit Center 8547 is at -3.041246 3.293094 -3.858547 ESP Fit Center 8548 is at -3.262265 2.929644 -3.858547 ESP Fit Center 8549 is at -3.377031 2.520040 -3.858547 ESP Fit Center 8550 is at -3.377031 2.094663 -3.858547 ESP Fit Center 8551 is at -3.262265 1.685059 -3.858547 ESP Fit Center 8552 is at -3.041246 1.321609 -3.858547 ESP Fit Center 8553 is at -2.730365 1.031266 -3.858547 ESP Fit Center 8554 is at -2.352679 0.835564 -3.858547 ESP Fit Center 8555 is at -1.936198 0.749019 -3.858547 ESP Fit Center 8556 is at -1.511812 0.778048 -3.858547 ESP Fit Center 8557 is at -1.110996 0.920498 -3.858547 ESP Fit Center 8558 is at -0.614605 2.307351 -4.101501 ESP Fit Center 8559 is at -0.687879 2.722906 -4.101501 ESP Fit Center 8560 is at -0.898861 3.088338 -4.101501 ESP Fit Center 8561 is at -1.222105 3.359572 -4.101501 ESP Fit Center 8562 is at -1.618623 3.503893 -4.101501 ESP Fit Center 8563 is at -2.040588 3.503893 -4.101501 ESP Fit Center 8564 is at -2.437105 3.359572 -4.101501 ESP Fit Center 8565 is at -2.760349 3.088338 -4.101501 ESP Fit Center 8566 is at -2.971332 2.722906 -4.101501 ESP Fit Center 8567 is at -3.044605 2.307351 -4.101501 ESP Fit Center 8568 is at -2.971332 1.891797 -4.101501 ESP Fit Center 8569 is at -2.760349 1.526364 -4.101501 ESP Fit Center 8570 is at -2.437105 1.255131 -4.101501 ESP Fit Center 8571 is at -2.040588 1.110810 -4.101501 ESP Fit Center 8572 is at -1.618623 1.110810 -4.101501 ESP Fit Center 8573 is at -1.222105 1.255131 -4.101501 ESP Fit Center 8574 is at -0.898861 1.526364 -4.101501 ESP Fit Center 8575 is at -0.687879 1.891797 -4.101501 ESP Fit Center 8576 is at -0.998496 2.307351 -4.280512 ESP Fit Center 8577 is at -1.109844 2.722906 -4.280512 ESP Fit Center 8578 is at -1.414051 3.027113 -4.280512 ESP Fit Center 8579 is at -1.829605 3.138460 -4.280512 ESP Fit Center 8580 is at -2.245160 3.027113 -4.280512 ESP Fit Center 8581 is at -2.549367 2.722906 -4.280512 ESP Fit Center 8582 is at -2.660714 2.307351 -4.280512 ESP Fit Center 8583 is at -2.549367 1.891797 -4.280512 ESP Fit Center 8584 is at -2.245160 1.587590 -4.280512 ESP Fit Center 8585 is at -1.829605 1.476242 -4.280512 ESP Fit Center 8586 is at -1.414051 1.587590 -4.280512 ESP Fit Center 8587 is at -1.109844 1.891797 -4.280512 ESP Fit Center 8588 is at -1.407640 2.307351 -4.390142 ESP Fit Center 8589 is at -1.618623 2.672784 -4.390142 ESP Fit Center 8590 is at -2.040588 2.672784 -4.390142 ESP Fit Center 8591 is at -2.251570 2.307351 -4.390142 ESP Fit Center 8592 is at -2.040588 1.941919 -4.390142 ESP Fit Center 8593 is at -1.618623 1.941919 -4.390142 ESP Fit Center 8594 is at -1.829605 2.307351 -4.427059 ESP Fit Center 8595 is at 2.549823 -2.349036 0.412946 ESP Fit Center 8596 is at 2.443625 -2.261375 -0.009427 ESP Fit Center 8597 is at 2.249826 -2.034996 -0.421400 ESP Fit Center 8598 is at 2.622814 -2.236847 -0.421400 ESP Fit Center 8599 is at 2.107943 -1.728163 -0.812828 ESP Fit Center 8600 is at 2.451450 -1.968689 -0.812828 ESP Fit Center 8601 is at 2.223866 -1.536095 -1.174074 ESP Fit Center 8602 is at 2.562136 -1.776975 -1.174074 ESP Fit Center 8603 is at 2.161645 -1.075636 -1.496242 ESP Fit Center 8604 is at 2.463949 -1.377940 -1.496242 ESP Fit Center 8605 is at 2.825943 -1.605395 -1.496242 ESP Fit Center 8606 is at 2.532116 -1.007469 -1.771400 ESP Fit Center 8607 is at 2.860798 -1.259676 -1.771400 ESP Fit Center 8608 is at 2.502457 -0.304516 -1.992772 ESP Fit Center 8609 is at 2.715311 -0.673189 -1.992772 ESP Fit Center 8610 is at 3.041421 -0.946828 -1.992772 ESP Fit Center 8611 is at 2.931744 -0.302449 -2.154907 ESP Fit Center 8612 is at 2.200478 -0.007275 4.655448 ESP Fit Center 8613 is at 2.615256 -0.007275 4.621078 ESP Fit Center 8614 is at 2.407867 0.351934 4.621078 ESP Fit Center 8615 is at 1.993089 0.351934 4.621078 ESP Fit Center 8616 is at 1.785700 -0.007275 4.621078 ESP Fit Center 8617 is at 1.993089 -0.366484 4.621078 ESP Fit Center 8618 is at 2.407867 -0.366484 4.621078 ESP Fit Center 8619 is at 3.018721 -0.007275 4.518907 ESP Fit Center 8620 is at 2.909097 0.401846 4.518907 ESP Fit Center 8621 is at 2.609599 0.701344 4.518907 ESP Fit Center 8622 is at 2.200478 0.810968 4.518907 ESP Fit Center 8623 is at 1.791357 0.701344 4.518907 ESP Fit Center 8624 is at 1.491859 0.401846 4.518907 ESP Fit Center 8625 is at 1.382235 -0.007275 4.518907 ESP Fit Center 8626 is at 1.491859 -0.416396 4.518907 ESP Fit Center 8627 is at 1.791357 -0.715894 4.518907 ESP Fit Center 8628 is at 2.200478 -0.825518 4.518907 ESP Fit Center 8629 is at 2.609599 -0.715894 4.518907 ESP Fit Center 8630 is at 2.909097 -0.416396 4.518907 ESP Fit Center 8631 is at 3.399865 -0.007275 4.351722 ESP Fit Center 8632 is at 3.327533 0.402940 4.351722 ESP Fit Center 8633 is at 3.119262 0.763676 4.351722 ESP Fit Center 8634 is at 2.800172 1.031425 4.351722 ESP Fit Center 8635 is at 2.408749 1.173891 4.351722 ESP Fit Center 8636 is at 1.992207 1.173891 4.351722 ESP Fit Center 8637 is at 1.600784 1.031425 4.351722 ESP Fit Center 8638 is at 1.281694 0.763676 4.351722 ESP Fit Center 8639 is at 1.073422 0.402940 4.351722 ESP Fit Center 8640 is at 1.001091 -0.007275 4.351722 ESP Fit Center 8641 is at 1.073422 -0.417490 4.351722 ESP Fit Center 8642 is at 1.281694 -0.778226 4.351722 ESP Fit Center 8643 is at 1.600784 -1.045975 4.351722 ESP Fit Center 8644 is at 1.992207 -1.188441 4.351722 ESP Fit Center 8645 is at 2.408749 -1.188441 4.351722 ESP Fit Center 8646 is at 2.800172 -1.045975 4.351722 ESP Fit Center 8647 is at 3.119262 -0.778226 4.351722 ESP Fit Center 8648 is at 3.327533 -0.417490 4.351722 ESP Fit Center 8649 is at 3.748294 -0.007275 4.124082 ESP Fit Center 8650 is at 3.690897 0.410321 4.124082 ESP Fit Center 8651 is at 3.522962 0.796945 4.124082 ESP Fit Center 8652 is at 3.256945 1.123925 4.124082 ESP Fit Center 8653 is at 2.912574 1.367008 4.124082 ESP Fit Center 8654 is at 2.515390 1.508167 4.124082 ESP Fit Center 8655 is at 2.094851 1.536933 4.124082 ESP Fit Center 8656 is at 1.682146 1.451172 4.124082 ESP Fit Center 8657 is at 1.307883 1.257244 4.124082 ESP Fit Center 8658 is at 0.999820 0.969533 4.124082 ESP Fit Center 8659 is at 0.780804 0.609377 4.124082 ESP Fit Center 8660 is at 0.667078 0.203486 4.124082 ESP Fit Center 8661 is at 0.667078 -0.218036 4.124082 ESP Fit Center 8662 is at 0.780804 -0.623927 4.124082 ESP Fit Center 8663 is at 0.999820 -0.984083 4.124082 ESP Fit Center 8664 is at 1.307883 -1.271794 4.124082 ESP Fit Center 8665 is at 1.682146 -1.465722 4.124082 ESP Fit Center 8666 is at 2.094851 -1.551483 4.124082 ESP Fit Center 8667 is at 2.515390 -1.522717 4.124082 ESP Fit Center 8668 is at 2.912574 -1.381558 4.124082 ESP Fit Center 8669 is at 3.256945 -1.138475 4.124082 ESP Fit Center 8670 is at 3.522962 -0.811495 4.124082 ESP Fit Center 8671 is at 3.690897 -0.424871 4.124082 ESP Fit Center 8672 is at 3.620743 1.184469 3.842197 ESP Fit Center 8673 is at 3.307624 1.479881 3.842197 ESP Fit Center 8674 is at 2.934819 1.695120 3.842197 ESP Fit Center 8675 is at 2.522426 1.818582 3.842197 ESP Fit Center 8676 is at 2.092676 1.843613 3.842197 ESP Fit Center 8677 is at 1.668738 1.768861 3.842197 ESP Fit Center 8678 is at 1.273466 1.598357 3.842197 ESP Fit Center 8679 is at 0.928169 1.341293 3.842197 ESP Fit Center 8680 is at 0.651463 1.011528 3.842197 ESP Fit Center 8681 is at 0.458265 0.626839 3.842197 ESP Fit Center 8682 is at 0.358990 0.207964 3.842197 ESP Fit Center 8683 is at 0.358990 -0.222514 3.842197 ESP Fit Center 8684 is at 0.458265 -0.641389 3.842197 ESP Fit Center 8685 is at 0.651463 -1.026078 3.842197 ESP Fit Center 8686 is at 0.928169 -1.355843 3.842197 ESP Fit Center 8687 is at 1.273466 -1.612907 3.842197 ESP Fit Center 8688 is at 1.668738 -1.783411 3.842197 ESP Fit Center 8689 is at 2.092676 -1.858163 3.842197 ESP Fit Center 8690 is at 2.522426 -1.833132 3.842197 ESP Fit Center 8691 is at 2.934819 -1.709670 3.842197 ESP Fit Center 8692 is at 3.653964 1.521791 3.513757 ESP Fit Center 8693 is at 3.316412 1.783075 3.513757 ESP Fit Center 8694 is at 2.933174 1.971063 3.513757 ESP Fit Center 8695 is at 2.519939 2.078057 3.513757 ESP Fit Center 8696 is at 2.093625 2.099677 3.513757 ESP Fit Center 8697 is at 1.671686 2.035038 3.513757 ESP Fit Center 8698 is at 1.271396 1.886787 3.513757 ESP Fit Center 8699 is at 0.909143 1.660993 3.513757 ESP Fit Center 8700 is at 0.599757 1.366899 3.513757 ESP Fit Center 8701 is at 0.355904 1.016547 3.513757 ESP Fit Center 8702 is at 0.187569 0.624279 3.513757 ESP Fit Center 8703 is at 0.101642 0.206156 3.513757 ESP Fit Center 8704 is at 0.101642 -0.220706 3.513757 ESP Fit Center 8705 is at 0.187569 -0.638829 3.513757 ESP Fit Center 8706 is at 0.355904 -1.031097 3.513757 ESP Fit Center 8707 is at 0.599757 -1.381449 3.513757 ESP Fit Center 8708 is at 0.909143 -1.675543 3.513757 ESP Fit Center 8709 is at 1.271396 -1.901337 3.513757 ESP Fit Center 8710 is at 1.671686 -2.049588 3.513757 ESP Fit Center 8711 is at 2.093625 -2.114227 3.513757 ESP Fit Center 8712 is at 2.519939 -2.092607 3.513757 ESP Fit Center 8713 is at 3.591207 1.834348 3.147720 ESP Fit Center 8714 is at 3.229130 2.058537 3.147720 ESP Fit Center 8715 is at 2.832023 2.212377 3.147720 ESP Fit Center 8716 is at 2.413410 2.290629 3.147720 ESP Fit Center 8717 is at 1.987546 2.290629 3.147720 ESP Fit Center 8718 is at 1.568933 2.212377 3.147720 ESP Fit Center 8719 is at 1.171826 2.058537 3.147720 ESP Fit Center 8720 is at 0.809749 1.834348 3.147720 ESP Fit Center 8721 is at 0.495031 1.547445 3.147720 ESP Fit Center 8722 is at 0.238390 1.207598 3.147720 ESP Fit Center 8723 is at 0.048566 0.826380 3.147720 ESP Fit Center 8724 is at -0.067977 0.416773 3.147720 ESP Fit Center 8725 is at -0.107271 -0.007275 3.147720 ESP Fit Center 8726 is at -0.067977 -0.431323 3.147720 ESP Fit Center 8727 is at 0.048566 -0.840930 3.147720 ESP Fit Center 8728 is at 0.238390 -1.222148 3.147720 ESP Fit Center 8729 is at 0.495031 -1.561995 3.147720 ESP Fit Center 8730 is at 0.809749 -1.848898 3.147720 ESP Fit Center 8731 is at 1.171826 -2.073087 3.147720 ESP Fit Center 8732 is at 1.568933 -2.226927 3.147720 ESP Fit Center 8733 is at 1.987546 -2.305179 3.147720 ESP Fit Center 8734 is at 2.413410 -2.305179 3.147720 ESP Fit Center 8735 is at 2.200478 2.435614 2.754071 ESP Fit Center 8736 is at 1.776275 2.398501 2.754071 ESP Fit Center 8737 is at 1.364961 2.288289 2.754071 ESP Fit Center 8738 is at 0.979034 2.108329 2.754071 ESP Fit Center 8739 is at 0.630219 1.864086 2.754071 ESP Fit Center 8740 is at 0.329117 1.562984 2.754071 ESP Fit Center 8741 is at 0.630219 -1.878636 2.754071 ESP Fit Center 8742 is at 0.979034 -2.122879 2.754071 ESP Fit Center 8743 is at 1.364961 -2.302839 2.754071 ESP Fit Center 8744 is at 1.776275 -2.413051 2.754071 ESP Fit Center 8745 is at 2.200478 -2.450164 2.754071 ESP Fit Center 8746 is at 0.707120 -2.026428 2.343548 ESP Fit Center 8747 is at 1.069839 -2.249763 2.343548 ESP Fit Center 8748 is at 1.465085 -2.408585 2.343548 ESP Fit Center 8749 is at 1.881486 -2.498327 2.343548 ESP Fit Center 8750 is at 2.307065 -2.516405 2.343548 ESP Fit Center 8751 is at 1.069839 -2.249763 1.927348 ESP Fit Center 8752 is at 1.465085 -2.408585 1.927348 ESP Fit Center 8753 is at 1.881486 -2.498327 1.927348 ESP Fit Center 8754 is at 1.364961 -2.302839 1.516824 ESP Fit Center 8755 is at 1.776275 -2.413051 1.516824 ESP Fit Center 8756 is at 2.200478 -2.450164 1.516824 ESP Fit Center 8757 is at 1.568933 -2.226927 1.123175 ESP Fit Center 8758 is at 2.754159 0.202314 -2.215197 ESP Fit Center 8759 is at 2.962542 -0.158616 -2.215197 ESP Fit Center 8760 is at 3.165967 0.199451 -2.414803 ESP Fit Center 8761 is at 5.001456 -0.448887 4.389846 ESP Fit Center 8762 is at 5.412613 -0.448887 4.362897 ESP Fit Center 8763 is at 4.590298 -0.448887 4.362897 ESP Fit Center 8764 is at 4.795877 -0.804960 4.362897 ESP Fit Center 8765 is at 5.207034 -0.804960 4.362897 ESP Fit Center 8766 is at 4.295402 -0.041247 4.282512 ESP Fit Center 8767 is at 4.186176 -0.448887 4.282512 ESP Fit Center 8768 is at 4.295402 -0.856527 4.282512 ESP Fit Center 8769 is at 4.593816 -1.154941 4.282512 ESP Fit Center 8770 is at 5.001456 -1.264167 4.282512 ESP Fit Center 8771 is at 5.409096 -1.154941 4.282512 ESP Fit Center 8772 is at 5.707509 -0.856527 4.282512 ESP Fit Center 8773 is at 4.078025 0.325963 4.150066 ESP Fit Center 8774 is at 3.868701 -0.036598 4.150066 ESP Fit Center 8775 is at 3.796003 -0.448887 4.150066 ESP Fit Center 8776 is at 3.868701 -0.861177 4.150066 ESP Fit Center 8777 is at 5.604182 -1.492840 4.150066 ESP Fit Center 8778 is at 5.924886 -1.223738 4.150066 ESP Fit Center 8779 is at 6.134211 -0.861177 4.150066 ESP Fit Center 8780 is at 6.115149 -1.562581 3.967826 ESP Fit Center 8781 is at 6.365446 -1.236387 3.967826 ESP Fit Center 8782 is at 6.522789 -0.856527 3.967826 ESP Fit Center 8783 is at 6.528042 -1.609369 3.738909 ESP Fit Center 8784 is at 6.741821 -1.254066 3.738909 ESP Fit Center 8785 is at 6.874222 -0.861114 3.738909 ESP Fit Center 8786 is at 6.613491 -1.985960 3.467232 ESP Fit Center 8787 is at 6.875252 -1.653103 3.467232 ESP Fit Center 8788 is at 7.069290 -1.276723 3.467232 ESP Fit Center 8789 is at 7.188590 -0.870423 3.467232 ESP Fit Center 8790 is at 6.973567 -1.983844 3.157444 ESP Fit Center 8791 is at 7.199316 -1.638310 3.157444 ESP Fit Center 8792 is at 7.365113 -1.260332 3.157444 ESP Fit Center 8793 is at 7.466435 -0.860220 3.157444 ESP Fit Center 8794 is at 6.967024 -2.340557 2.814846 ESP Fit Center 8795 is at 7.232751 -2.018345 2.814846 ESP Fit Center 8796 is at 7.446177 -1.659346 2.814846 ESP Fit Center 8797 is at 7.602302 -1.271975 2.814846 ESP Fit Center 8798 is at 7.449689 -2.022271 2.445299 ESP Fit Center 8799 is at 5.680820 1.544724 -1.635532 ESP Fit Center 8800 is at 5.991685 1.291800 -1.957700 ESP Fit Center 8801 is at 4.656180 -1.705742 4.324552 ESP Fit Center 8802 is at 5.070959 -1.705742 4.290183 ESP Fit Center 8803 is at 4.863569 -1.346534 4.290183 ESP Fit Center 8804 is at 4.448791 -1.346534 4.290183 ESP Fit Center 8805 is at 4.241402 -1.705742 4.290183 ESP Fit Center 8806 is at 4.448791 -2.064951 4.290183 ESP Fit Center 8807 is at 4.863569 -2.064951 4.290183 ESP Fit Center 8808 is at 5.474423 -1.705742 4.188012 ESP Fit Center 8809 is at 3.947561 -1.296621 4.188012 ESP Fit Center 8810 is at 3.837938 -1.705742 4.188012 ESP Fit Center 8811 is at 3.947561 -2.114864 4.188012 ESP Fit Center 8812 is at 4.247059 -2.414361 4.188012 ESP Fit Center 8813 is at 4.656180 -2.523985 4.188012 ESP Fit Center 8814 is at 5.065302 -2.414361 4.188012 ESP Fit Center 8815 is at 5.364799 -2.114864 4.188012 ESP Fit Center 8816 is at 5.855568 -1.705742 4.020826 ESP Fit Center 8817 is at 3.529125 -1.295528 4.020826 ESP Fit Center 8818 is at 3.456793 -1.705742 4.020826 ESP Fit Center 8819 is at 3.529125 -2.115957 4.020826 ESP Fit Center 8820 is at 3.737396 -2.476694 4.020826 ESP Fit Center 8821 is at 4.056487 -2.744442 4.020826 ESP Fit Center 8822 is at 4.447909 -2.886908 4.020826 ESP Fit Center 8823 is at 4.864452 -2.886908 4.020826 ESP Fit Center 8824 is at 5.255874 -2.744442 4.020826 ESP Fit Center 8825 is at 5.574964 -2.476694 4.020826 ESP Fit Center 8826 is at 5.783236 -2.115957 4.020826 ESP Fit Center 8827 is at 3.122781 -1.916503 3.793186 ESP Fit Center 8828 is at 3.236506 -2.322394 3.793186 ESP Fit Center 8829 is at 3.455522 -2.682550 3.793186 ESP Fit Center 8830 is at 3.763585 -2.970261 3.793186 ESP Fit Center 8831 is at 4.137848 -3.164189 3.793186 ESP Fit Center 8832 is at 4.550554 -3.249950 3.793186 ESP Fit Center 8833 is at 4.971093 -3.221184 3.793186 ESP Fit Center 8834 is at 5.368276 -3.080025 3.793186 ESP Fit Center 8835 is at 5.712647 -2.836942 3.793186 ESP Fit Center 8836 is at 5.978664 -2.509963 3.793186 ESP Fit Center 8837 is at 6.146599 -2.123338 3.793186 ESP Fit Center 8838 is at 2.913967 -2.339856 3.511302 ESP Fit Center 8839 is at 3.107166 -2.724545 3.511302 ESP Fit Center 8840 is at 3.383872 -3.054311 3.511302 ESP Fit Center 8841 is at 3.729168 -3.311374 3.511302 ESP Fit Center 8842 is at 4.124440 -3.481878 3.511302 ESP Fit Center 8843 is at 4.548378 -3.556630 3.511302 ESP Fit Center 8844 is at 4.978128 -3.531600 3.511302 ESP Fit Center 8845 is at 5.390522 -3.408137 3.511302 ESP Fit Center 8846 is at 5.763327 -3.192898 3.511302 ESP Fit Center 8847 is at 6.076445 -2.897486 3.511302 ESP Fit Center 8848 is at 6.312997 -2.537827 3.511302 ESP Fit Center 8849 is at 6.460229 -2.133310 3.511302 ESP Fit Center 8850 is at 2.643271 -2.337297 3.182862 ESP Fit Center 8851 is at 2.811607 -2.729564 3.182862 ESP Fit Center 8852 is at 3.055459 -3.079916 3.182862 ESP Fit Center 8853 is at 3.364845 -3.374010 3.182862 ESP Fit Center 8854 is at 3.727099 -3.599804 3.182862 ESP Fit Center 8855 is at 4.127389 -3.748055 3.182862 ESP Fit Center 8856 is at 4.549328 -3.812694 3.182862 ESP Fit Center 8857 is at 4.975641 -3.791074 3.182862 ESP Fit Center 8858 is at 5.388876 -3.684080 3.182862 ESP Fit Center 8859 is at 5.772114 -3.496093 3.182862 ESP Fit Center 8860 is at 6.109666 -3.234808 3.182862 ESP Fit Center 8861 is at 6.387712 -2.910924 3.182862 ESP Fit Center 8862 is at 6.594868 -2.537699 3.182862 ESP Fit Center 8863 is at 2.504269 -2.539397 2.816825 ESP Fit Center 8864 is at 2.694093 -2.920616 2.816825 ESP Fit Center 8865 is at 2.950733 -3.260463 2.816825 ESP Fit Center 8866 is at 3.265451 -3.547366 2.816825 ESP Fit Center 8867 is at 3.627528 -3.771554 2.816825 ESP Fit Center 8868 is at 4.024635 -3.925394 2.816825 ESP Fit Center 8869 is at 4.443248 -4.003647 2.816825 ESP Fit Center 8870 is at 4.869112 -4.003647 2.816825 ESP Fit Center 8871 is at 5.287726 -3.925394 2.816825 ESP Fit Center 8872 is at 5.684832 -3.771554 2.816825 ESP Fit Center 8873 is at 6.046910 -3.547366 2.816825 ESP Fit Center 8874 is at 6.361627 -3.260463 2.816825 ESP Fit Center 8875 is at 6.618268 -2.920616 2.816825 ESP Fit Center 8876 is at 6.808092 -2.539397 2.816825 ESP Fit Center 8877 is at 2.360616 -2.541259 2.423176 ESP Fit Center 8878 is at 2.540577 -2.927187 2.423176 ESP Fit Center 8879 is at 2.784819 -3.276001 2.423176 ESP Fit Center 8880 is at 3.085922 -3.577104 2.423176 ESP Fit Center 8881 is at 3.434736 -3.821346 2.423176 ESP Fit Center 8882 is at 3.820663 -4.001307 2.423176 ESP Fit Center 8883 is at 4.231977 -4.111518 2.423176 ESP Fit Center 8884 is at 4.656180 -4.148631 2.423176 ESP Fit Center 8885 is at 5.080383 -4.111518 2.423176 ESP Fit Center 8886 is at 5.491697 -4.001307 2.423176 ESP Fit Center 8887 is at 2.367728 -2.740188 2.012652 ESP Fit Center 8888 is at 2.575467 -3.112059 2.012652 ESP Fit Center 8889 is at 2.843065 -3.443473 2.012652 ESP Fit Center 8890 is at 3.162823 -3.724895 2.012652 ESP Fit Center 8891 is at 3.525542 -3.948230 2.012652 ESP Fit Center 8892 is at 3.920787 -4.107053 2.012652 ESP Fit Center 8893 is at 4.337189 -4.196794 2.012652 ESP Fit Center 8894 is at 4.762767 -4.214872 2.012652 ESP Fit Center 8895 is at 5.185279 -4.160768 2.012652 ESP Fit Center 8896 is at 2.367728 -2.740188 1.596452 ESP Fit Center 8897 is at 2.575467 -3.112059 1.596452 ESP Fit Center 8898 is at 2.843065 -3.443473 1.596452 ESP Fit Center 8899 is at 3.162823 -3.724895 1.596452 ESP Fit Center 8900 is at 3.525542 -3.948230 1.596452 ESP Fit Center 8901 is at 3.920787 -4.107053 1.596452 ESP Fit Center 8902 is at 4.337189 -4.196794 1.596452 ESP Fit Center 8903 is at 4.762767 -4.214872 1.596452 ESP Fit Center 8904 is at 2.360616 -2.541259 1.185929 ESP Fit Center 8905 is at 2.540577 -2.927187 1.185929 ESP Fit Center 8906 is at 2.784819 -3.276001 1.185929 ESP Fit Center 8907 is at 3.085922 -3.577104 1.185929 ESP Fit Center 8908 is at 3.434736 -3.821346 1.185929 ESP Fit Center 8909 is at 3.820663 -4.001307 1.185929 ESP Fit Center 8910 is at 4.231977 -4.111518 1.185929 ESP Fit Center 8911 is at 4.656180 -4.148631 1.185929 ESP Fit Center 8912 is at 2.504269 -2.539397 0.792280 ESP Fit Center 8913 is at 2.694093 -2.920616 0.792280 ESP Fit Center 8914 is at 2.950733 -3.260463 0.792280 ESP Fit Center 8915 is at 3.265451 -3.547366 0.792280 ESP Fit Center 8916 is at 3.627528 -3.771554 0.792280 ESP Fit Center 8917 is at 4.024635 -3.925394 0.792280 ESP Fit Center 8918 is at 4.443248 -4.003647 0.792280 ESP Fit Center 8919 is at 2.811607 -2.729564 0.426243 ESP Fit Center 8920 is at 3.055459 -3.079916 0.426243 ESP Fit Center 8921 is at 3.364845 -3.374010 0.426243 ESP Fit Center 8922 is at 5.526387 0.586730 4.581707 ESP Fit Center 8923 is at 5.941166 0.586730 4.547338 ESP Fit Center 8924 is at 5.733776 0.945939 4.547338 ESP Fit Center 8925 is at 5.318998 0.945939 4.547338 ESP Fit Center 8926 is at 5.111609 0.586730 4.547338 ESP Fit Center 8927 is at 5.318998 0.227521 4.547338 ESP Fit Center 8928 is at 5.733776 0.227521 4.547338 ESP Fit Center 8929 is at 6.344630 0.586730 4.445167 ESP Fit Center 8930 is at 6.235006 0.995851 4.445167 ESP Fit Center 8931 is at 5.935509 1.295349 4.445167 ESP Fit Center 8932 is at 5.526387 1.404973 4.445167 ESP Fit Center 8933 is at 5.117266 1.295349 4.445167 ESP Fit Center 8934 is at 4.817768 0.995851 4.445167 ESP Fit Center 8935 is at 4.708145 0.586730 4.445167 ESP Fit Center 8936 is at 4.817768 0.177609 4.445167 ESP Fit Center 8937 is at 5.117266 -0.121889 4.445167 ESP Fit Center 8938 is at 5.526387 -0.231513 4.445167 ESP Fit Center 8939 is at 5.935509 -0.121889 4.445167 ESP Fit Center 8940 is at 6.235006 0.177609 4.445167 ESP Fit Center 8941 is at 6.725775 0.586730 4.277981 ESP Fit Center 8942 is at 6.653443 0.996945 4.277981 ESP Fit Center 8943 is at 6.445171 1.357681 4.277981 ESP Fit Center 8944 is at 6.126081 1.625430 4.277981 ESP Fit Center 8945 is at 5.734659 1.767896 4.277981 ESP Fit Center 8946 is at 5.318116 1.767896 4.277981 ESP Fit Center 8947 is at 4.926694 1.625430 4.277981 ESP Fit Center 8948 is at 4.607603 1.357681 4.277981 ESP Fit Center 8949 is at 4.399332 0.996945 4.277981 ESP Fit Center 8950 is at 4.327000 0.586730 4.277981 ESP Fit Center 8951 is at 4.399332 0.176515 4.277981 ESP Fit Center 8952 is at 6.126081 -0.451970 4.277981 ESP Fit Center 8953 is at 6.445171 -0.184221 4.277981 ESP Fit Center 8954 is at 6.653443 0.176515 4.277981 ESP Fit Center 8955 is at 7.074203 0.586730 4.050341 ESP Fit Center 8956 is at 7.016806 1.004326 4.050341 ESP Fit Center 8957 is at 6.848871 1.390950 4.050341 ESP Fit Center 8958 is at 6.582854 1.717930 4.050341 ESP Fit Center 8959 is at 6.238483 1.961013 4.050341 ESP Fit Center 8960 is at 5.841300 2.102172 4.050341 ESP Fit Center 8961 is at 5.420761 2.130938 4.050341 ESP Fit Center 8962 is at 5.008055 2.045177 4.050341 ESP Fit Center 8963 is at 4.633792 1.851249 4.050341 ESP Fit Center 8964 is at 4.325729 1.563538 4.050341 ESP Fit Center 8965 is at 4.106713 1.203382 4.050341 ESP Fit Center 8966 is at 3.992988 0.797491 4.050341 ESP Fit Center 8967 is at 6.582854 -0.544470 4.050341 ESP Fit Center 8968 is at 6.848871 -0.217490 4.050341 ESP Fit Center 8969 is at 7.016806 0.169134 4.050341 ESP Fit Center 8970 is at 7.380412 0.586730 3.768457 ESP Fit Center 8971 is at 7.330436 1.014298 3.768457 ESP Fit Center 8972 is at 7.183204 1.418815 3.768457 ESP Fit Center 8973 is at 6.946652 1.778474 3.768457 ESP Fit Center 8974 is at 6.633534 2.073886 3.768457 ESP Fit Center 8975 is at 6.260729 2.289125 3.768457 ESP Fit Center 8976 is at 5.848335 2.412588 3.768457 ESP Fit Center 8977 is at 5.418585 2.437618 3.768457 ESP Fit Center 8978 is at 4.994647 2.362866 3.768457 ESP Fit Center 8979 is at 4.599375 2.192362 3.768457 ESP Fit Center 8980 is at 4.254079 1.935298 3.768457 ESP Fit Center 8981 is at 3.977373 1.605533 3.768457 ESP Fit Center 8982 is at 3.784174 1.220844 3.768457 ESP Fit Center 8983 is at 6.946652 -0.605014 3.768457 ESP Fit Center 8984 is at 7.183204 -0.245354 3.768457 ESP Fit Center 8985 is at 7.330436 0.159163 3.768457 ESP Fit Center 8986 is at 7.636047 0.586730 3.440016 ESP Fit Center 8987 is at 7.592862 1.011401 3.440016 ESP Fit Center 8988 is at 7.465075 1.418687 3.440016 ESP Fit Center 8989 is at 7.257919 1.791912 3.440016 ESP Fit Center 8990 is at 6.979873 2.115796 3.440016 ESP Fit Center 8991 is at 6.642321 2.377081 3.440016 ESP Fit Center 8992 is at 6.259083 2.565068 3.440016 ESP Fit Center 8993 is at 5.845848 2.672062 3.440016 ESP Fit Center 8994 is at 5.419535 2.693682 3.440016 ESP Fit Center 8995 is at 4.997596 2.629043 3.440016 ESP Fit Center 8996 is at 4.597306 2.480792 3.440016 ESP Fit Center 8997 is at 4.235052 2.254998 3.440016 ESP Fit Center 8998 is at 3.925666 1.960904 3.440016 ESP Fit Center 8999 is at 3.681814 1.610552 3.440016 ESP Fit Center 9000 is at 7.257919 -0.618451 3.440016 ESP Fit Center 9001 is at 7.465075 -0.245226 3.440016 ESP Fit Center 9002 is at 7.592862 0.162059 3.440016 ESP Fit Center 9003 is at 7.834136 0.586730 3.073980 ESP Fit Center 9004 is at 7.794842 1.010778 3.073980 ESP Fit Center 9005 is at 7.678299 1.420385 3.073980 ESP Fit Center 9006 is at 7.488475 1.801603 3.073980 ESP Fit Center 9007 is at 7.231834 2.141450 3.073980 ESP Fit Center 9008 is at 6.917117 2.428353 3.073980 ESP Fit Center 9009 is at 6.555039 2.652542 3.073980 ESP Fit Center 9010 is at 6.157933 2.806382 3.073980 ESP Fit Center 9011 is at 5.739319 2.884634 3.073980 ESP Fit Center 9012 is at 5.313455 2.884634 3.073980 ESP Fit Center 9013 is at 4.894842 2.806382 3.073980 ESP Fit Center 9014 is at 4.497735 2.652542 3.073980 ESP Fit Center 9015 is at 4.135658 2.428353 3.073980 ESP Fit Center 9016 is at 3.820940 2.141450 3.073980 ESP Fit Center 9017 is at 7.678299 -0.246925 3.073980 ESP Fit Center 9018 is at 7.794842 0.162682 3.073980 ESP Fit Center 9019 is at 7.969276 0.586730 2.680331 ESP Fit Center 9020 is at 7.932163 1.010933 2.680331 ESP Fit Center 9021 is at 7.821952 1.422247 2.680331 ESP Fit Center 9022 is at 7.641991 1.808174 2.680331 ESP Fit Center 9023 is at 7.397749 2.156989 2.680331 ESP Fit Center 9024 is at 7.096646 2.458091 2.680331 ESP Fit Center 9025 is at 6.747832 2.702334 2.680331 ESP Fit Center 9026 is at 6.361904 2.882295 2.680331 ESP Fit Center 9027 is at 5.950590 2.992506 2.680331 ESP Fit Center 9028 is at 5.526387 3.029619 2.680331 ESP Fit Center 9029 is at 5.102184 2.992506 2.680331 ESP Fit Center 9030 is at 4.690870 2.882295 2.680331 ESP Fit Center 9031 is at 4.304943 2.702334 2.680331 ESP Fit Center 9032 is at 3.956129 2.458091 2.680331 ESP Fit Center 9033 is at 3.655026 2.156989 2.680331 ESP Fit Center 9034 is at 7.480341 2.164437 2.269807 ESP Fit Center 9035 is at 7.185601 2.471963 2.269807 ESP Fit Center 9036 is at 6.843129 2.725254 2.269807 ESP Fit Center 9037 is at 6.462776 2.917024 2.269807 ESP Fit Center 9038 is at 6.055486 3.041755 2.269807 ESP Fit Center 9039 is at 5.632974 3.095860 2.269807 ESP Fit Center 9040 is at 5.207396 3.077782 2.269807 ESP Fit Center 9041 is at 4.790994 2.988040 2.269807 ESP Fit Center 9042 is at 4.395749 2.829218 2.269807 ESP Fit Center 9043 is at 4.033030 2.605883 2.269807 ESP Fit Center 9044 is at 6.843129 2.725254 1.853607 ESP Fit Center 9045 is at 6.462776 2.917024 1.853607 ESP Fit Center 9046 is at 6.055486 3.041755 1.853607 ESP Fit Center 9047 is at 5.632974 3.095860 1.853607 ESP Fit Center 9048 is at 5.207396 3.077782 1.853607 ESP Fit Center 9049 is at 4.790994 2.988040 1.853607 ESP Fit Center 9050 is at 6.361904 2.882295 1.443084 ESP Fit Center 9051 is at 5.950590 2.992506 1.443084 ESP Fit Center 9052 is at 5.526387 3.029619 1.443084 ESP Fit Center 9053 is at 5.102184 2.992506 1.443084 ESP Fit Center 9054 is at 6.157933 2.806382 1.049435 ESP Fit Center 9055 is at 5.739319 2.884634 1.049435 ESP Fit Center 9056 is at 5.845848 2.672062 0.683398 ESP Fit Center 9057 is at 8.262447 0.776128 2.463746 ESP Fit Center 9058 is at 8.445642 1.110409 2.242374 ESP Fit Center 9059 is at 8.816113 1.178575 1.967216 ESP Fit Center 9060 is at 9.161038 1.169162 1.645048 ESP Fit Center 9061 is at 9.584084 0.811020 1.283802 ESP Fit Center 9062 is at 9.406862 1.191075 1.283802 ESP Fit Center 9063 is at 9.166336 1.534581 1.283802 ESP Fit Center 9064 is at 9.752169 0.821996 0.892374 ESP Fit Center 9065 is at 9.581808 1.210379 0.892374 ESP Fit Center 9066 is at 9.349846 1.565424 0.892374 ESP Fit Center 9067 is at 9.957376 0.405389 0.480401 ESP Fit Center 9068 is at 9.859687 0.812290 0.480401 ESP Fit Center 9069 is at 9.699549 1.198899 0.480401 ESP Fit Center 9070 is at 9.480902 1.555697 0.480401 ESP Fit Center 9071 is at 10.023449 -0.011784 0.058028 ESP Fit Center 9072 is at 9.991806 0.400369 0.058028 ESP Fit Center 9073 is at 9.897620 0.802861 0.058028 ESP Fit Center 9074 is at 9.743096 1.186259 0.058028 ESP Fit Center 9075 is at 9.531859 1.541576 0.058028 ESP Fit Center 9076 is at 9.268858 1.860484 0.058028 ESP Fit Center 9077 is at 9.990208 -0.011784 -0.364345 ESP Fit Center 9078 is at 9.957376 0.405389 -0.364345 ESP Fit Center 9079 is at 9.859687 0.812290 -0.364345 ESP Fit Center 9080 is at 9.699549 1.198899 -0.364345 ESP Fit Center 9081 is at 9.480902 1.555697 -0.364345 ESP Fit Center 9082 is at 9.209132 1.873899 -0.364345 ESP Fit Center 9083 is at 9.699549 -1.222467 -0.364345 ESP Fit Center 9084 is at 9.859687 -0.835858 -0.364345 ESP Fit Center 9085 is at 9.957376 -0.428957 -0.364345 ESP Fit Center 9086 is at 9.581808 1.210379 -0.776318 ESP Fit Center 9087 is at 9.349846 1.565424 -0.776318 ESP Fit Center 9088 is at 9.062609 1.877446 -0.776318 ESP Fit Center 9089 is at 8.727932 2.137936 -0.776318 ESP Fit Center 9090 is at 9.581808 -1.233947 -0.776318 ESP Fit Center 9091 is at 8.869815 1.831102 -1.167746 ESP Fit Center 9092 is at 8.526308 2.071628 -1.167746 ESP Fit Center 9093 is at 8.146253 2.248851 -1.167746 ESP Fit Center 9094 is at 6.120590 2.071628 -1.167746 ESP Fit Center 9095 is at 7.838428 2.110988 -1.528992 ESP Fit Center 9096 is at 7.427385 2.170088 -1.528992 ESP Fit Center 9097 is at 7.012584 2.150328 -1.528992 ESP Fit Center 9098 is at 6.609020 2.052425 -1.528992 ESP Fit Center 9099 is at 6.231276 1.879915 -1.528992 ESP Fit Center 9100 is at 5.893007 1.639034 -1.528992 ESP Fit Center 9101 is at 7.323449 1.897404 -1.851160 ESP Fit Center 9102 is at 6.898615 1.849537 -1.851160 ESP Fit Center 9103 is at 6.495084 1.708335 -1.851160 ESP Fit Center 9104 is at 6.133090 1.480879 -1.851160 ESP Fit Center 9105 is at 6.529939 1.362616 -2.126318 ESP Fit Center 9106 is at 7.970211 -0.546988 2.902909 ESP Fit Center 9107 is at 8.391606 -0.546988 2.861405 ESP Fit Center 9108 is at 8.180908 -0.182049 2.861405 ESP Fit Center 9109 is at 7.759513 -0.911926 2.861405 ESP Fit Center 9110 is at 8.180908 -0.911926 2.861405 ESP Fit Center 9111 is at 8.796807 -0.546988 2.738488 ESP Fit Center 9112 is at 8.686064 -0.133689 2.738488 ESP Fit Center 9113 is at 8.383509 0.168866 2.738488 ESP Fit Center 9114 is at 7.970211 0.279609 2.738488 ESP Fit Center 9115 is at 7.970211 -1.373584 2.738488 ESP Fit Center 9116 is at 8.383509 -1.262841 2.738488 ESP Fit Center 9117 is at 8.686064 -0.960286 2.738488 ESP Fit Center 9118 is at 9.170242 -0.546988 2.538883 ESP Fit Center 9119 is at 9.097872 -0.136553 2.538883 ESP Fit Center 9120 is at 8.889488 0.224378 2.538883 ESP Fit Center 9121 is at 8.570227 0.492270 2.538883 ESP Fit Center 9122 is at 8.178594 0.634813 2.538883 ESP Fit Center 9123 is at 7.761827 -1.728788 2.538883 ESP Fit Center 9124 is at 8.178594 -1.728788 2.538883 ESP Fit Center 9125 is at 8.570227 -1.586246 2.538883 ESP Fit Center 9126 is at 8.889488 -1.318353 2.538883 ESP Fit Center 9127 is at 9.097872 -0.957423 2.538883 ESP Fit Center 9128 is at 9.497561 -0.546988 2.270259 ESP Fit Center 9129 is at 9.440923 -0.134913 2.270259 ESP Fit Center 9130 is at 9.275209 0.246599 2.270259 ESP Fit Center 9131 is at 9.012709 0.569255 2.270259 ESP Fit Center 9132 is at 8.672891 0.809124 2.270259 ESP Fit Center 9133 is at 7.865981 -2.070778 2.270259 ESP Fit Center 9134 is at 8.280959 -2.042392 2.270259 ESP Fit Center 9135 is at 8.672891 -1.903100 2.270259 ESP Fit Center 9136 is at 9.012709 -1.663230 2.270259 ESP Fit Center 9137 is at 9.275209 -1.340574 2.270259 ESP Fit Center 9138 is at 9.440923 -0.959062 2.270259 ESP Fit Center 9139 is at 9.766185 -0.546988 1.942940 ESP Fit Center 9140 is at 9.717774 -0.132807 1.942940 ESP Fit Center 9141 is at 9.575152 0.259044 1.942940 ESP Fit Center 9142 is at 9.346007 0.607442 1.942940 ESP Fit Center 9143 is at 9.042692 0.893605 1.942940 ESP Fit Center 9144 is at 8.282078 -2.315677 1.942940 ESP Fit Center 9145 is at 8.681560 -2.196080 1.942940 ESP Fit Center 9146 is at 9.042692 -1.987580 1.942940 ESP Fit Center 9147 is at 9.346007 -1.701418 1.942940 ESP Fit Center 9148 is at 9.575152 -1.353019 1.942940 ESP Fit Center 9149 is at 9.717774 -0.961168 1.942940 ESP Fit Center 9150 is at 9.965790 -0.546988 1.569505 ESP Fit Center 9151 is at 9.922182 -0.132083 1.569505 ESP Fit Center 9152 is at 9.793264 0.264688 1.569505 ESP Fit Center 9153 is at 9.584669 0.625985 1.569505 ESP Fit Center 9154 is at 8.586879 -2.444897 1.569505 ESP Fit Center 9155 is at 8.968001 -2.275210 1.569505 ESP Fit Center 9156 is at 9.305514 -2.029992 1.569505 ESP Fit Center 9157 is at 9.584669 -1.719960 1.569505 ESP Fit Center 9158 is at 9.793264 -1.358663 1.569505 ESP Fit Center 9159 is at 9.922182 -0.961892 1.569505 ESP Fit Center 9160 is at 10.088707 -0.546988 1.164304 ESP Fit Center 9161 is at 10.048001 -0.133689 1.164304 ESP Fit Center 9162 is at 9.927446 0.263726 1.164304 ESP Fit Center 9163 is at 9.731676 0.629986 1.164304 ESP Fit Center 9164 is at 9.147184 -2.308453 1.164304 ESP Fit Center 9165 is at 9.468214 -2.044991 1.164304 ESP Fit Center 9166 is at 9.731676 -1.723961 1.164304 ESP Fit Center 9167 is at 9.927446 -1.357701 1.164304 ESP Fit Center 9168 is at 10.048001 -0.960286 1.164304 ESP Fit Center 9169 is at 10.130211 -0.546988 0.742909 ESP Fit Center 9170 is at 10.091177 -0.138205 0.742909 ESP Fit Center 9171 is at 9.975485 0.255803 0.742909 ESP Fit Center 9172 is at 9.533476 -2.037558 0.742909 ESP Fit Center 9173 is at 9.787318 -1.714772 0.742909 ESP Fit Center 9174 is at 9.975485 -1.349779 0.742909 ESP Fit Center 9175 is at 10.091177 -0.955770 0.742909 ESP Fit Center 9176 is at 10.088707 -0.546988 0.321514 ESP Fit Center 9177 is at 10.048001 -0.133689 0.321514 ESP Fit Center 9178 is at 9.731676 -1.723961 0.321514 ESP Fit Center 9179 is at 9.927446 -1.357701 0.321514 ESP Fit Center 9180 is at 10.048001 -0.960286 0.321514 ESP Fit Center 9181 is at 9.793264 -1.358663 -0.083688 ESP Fit Center 9182 is at 9.922182 -0.961892 -0.083688 ESP Fit Center 9183 is at 7.949814 1.422294 2.384685 ESP Fit Center 9184 is at 8.361621 1.419431 2.185079 ESP Fit Center 9185 is at 8.153238 1.780361 2.185079 ESP Fit Center 9186 is at 7.833976 2.048254 2.185079 ESP Fit Center 9187 is at 8.704673 1.421070 1.916456 ESP Fit Center 9188 is at 8.538958 1.802583 1.916456 ESP Fit Center 9189 is at 8.276458 2.125238 1.916456 ESP Fit Center 9190 is at 7.936641 2.365108 1.916456 ESP Fit Center 9191 is at 7.544709 2.504400 1.916456 ESP Fit Center 9192 is at 7.129730 2.532786 1.916456 ESP Fit Center 9193 is at 8.838902 1.815028 1.589137 ESP Fit Center 9194 is at 8.609757 2.163426 1.589137 ESP Fit Center 9195 is at 8.306442 2.449588 1.589137 ESP Fit Center 9196 is at 7.945310 2.658088 1.589137 ESP Fit Center 9197 is at 7.545828 2.777685 1.589137 ESP Fit Center 9198 is at 7.129534 2.801932 1.589137 ESP Fit Center 9199 is at 9.057013 1.820671 1.215701 ESP Fit Center 9200 is at 8.848418 2.181968 1.215701 ESP Fit Center 9201 is at 8.569264 2.492001 1.215701 ESP Fit Center 9202 is at 8.231750 2.737219 1.215701 ESP Fit Center 9203 is at 7.850629 2.906905 1.215701 ESP Fit Center 9204 is at 7.442555 2.993644 1.215701 ESP Fit Center 9205 is at 7.025366 2.993644 1.215701 ESP Fit Center 9206 is at 6.617292 2.906905 1.215701 ESP Fit Center 9207 is at 9.191196 1.819709 0.810500 ESP Fit Center 9208 is at 8.995426 2.185969 0.810500 ESP Fit Center 9209 is at 8.731963 2.506999 0.810500 ESP Fit Center 9210 is at 8.410934 2.770461 0.810500 ESP Fit Center 9211 is at 8.044674 2.966231 0.810500 ESP Fit Center 9212 is at 7.647259 3.086786 0.810500 ESP Fit Center 9213 is at 7.233960 3.127492 0.810500 ESP Fit Center 9214 is at 6.820662 3.086786 0.810500 ESP Fit Center 9215 is at 6.423247 2.966231 0.810500 ESP Fit Center 9216 is at 6.056987 2.770461 0.810500 ESP Fit Center 9217 is at 9.051068 2.176780 0.389105 ESP Fit Center 9218 is at 8.797226 2.499566 0.389105 ESP Fit Center 9219 is at 8.486883 2.768480 0.389105 ESP Fit Center 9220 is at 8.131257 2.973801 0.389105 ESP Fit Center 9221 is at 7.743200 3.108109 0.389105 ESP Fit Center 9222 is at 7.336737 3.166549 0.389105 ESP Fit Center 9223 is at 6.926560 3.147010 0.389105 ESP Fit Center 9224 is at 6.527494 3.050197 0.389105 ESP Fit Center 9225 is at 6.153960 2.879611 0.389105 ESP Fit Center 9226 is at 5.819461 2.641415 0.389105 ESP Fit Center 9227 is at 8.995426 2.185969 -0.032290 ESP Fit Center 9228 is at 8.731963 2.506999 -0.032290 ESP Fit Center 9229 is at 8.410934 2.770461 -0.032290 ESP Fit Center 9230 is at 8.044674 2.966231 -0.032290 ESP Fit Center 9231 is at 7.647259 3.086786 -0.032290 ESP Fit Center 9232 is at 7.233960 3.127492 -0.032290 ESP Fit Center 9233 is at 6.820662 3.086786 -0.032290 ESP Fit Center 9234 is at 6.423247 2.966231 -0.032290 ESP Fit Center 9235 is at 6.056987 2.770461 -0.032290 ESP Fit Center 9236 is at 8.848418 2.181968 -0.437491 ESP Fit Center 9237 is at 8.569264 2.492001 -0.437491 ESP Fit Center 9238 is at 8.231750 2.737219 -0.437491 ESP Fit Center 9239 is at 7.850629 2.906905 -0.437491 ESP Fit Center 9240 is at 7.442555 2.993644 -0.437491 ESP Fit Center 9241 is at 7.025366 2.993644 -0.437491 ESP Fit Center 9242 is at 6.617292 2.906905 -0.437491 ESP Fit Center 9243 is at 6.236171 2.737219 -0.437491 ESP Fit Center 9244 is at 8.306442 2.449588 -0.810927 ESP Fit Center 9245 is at 7.945310 2.658088 -0.810927 ESP Fit Center 9246 is at 7.545828 2.777685 -0.810927 ESP Fit Center 9247 is at 7.129534 2.801932 -0.810927 ESP Fit Center 9248 is at 6.718869 2.729520 -0.810927 ESP Fit Center 9249 is at 6.335973 2.564355 -0.810927 ESP Fit Center 9250 is at 6.001488 2.315340 -0.810927 ESP Fit Center 9251 is at 7.936641 2.365108 -1.138246 ESP Fit Center 9252 is at 7.544709 2.504400 -1.138246 ESP Fit Center 9253 is at 7.129730 2.532786 -1.138246 ESP Fit Center 9254 is at 6.722482 2.448159 -1.138246 ESP Fit Center 9255 is at 6.353167 2.256795 -1.138246 ESP Fit Center 9256 is at 9.929274 -0.019164 -0.925253 ESP Fit Center 9257 is at 9.890240 0.389619 -0.925253 ESP Fit Center 9258 is at 9.774549 0.783627 -0.925253 ESP Fit Center 9259 is at 9.586382 1.148620 -0.925253 ESP Fit Center 9260 is at 9.586382 -1.186948 -0.925253 ESP Fit Center 9261 is at 9.774549 -0.821955 -0.925253 ESP Fit Center 9262 is at 9.890240 -0.427947 -0.925253 ESP Fit Center 9263 is at 9.887770 -0.019164 -1.346648 ESP Fit Center 9264 is at 9.847064 0.394134 -1.346648 ESP Fit Center 9265 is at 9.726509 0.791550 -1.346648 ESP Fit Center 9266 is at 9.530739 1.157810 -1.346648 ESP Fit Center 9267 is at 9.267277 1.478839 -1.346648 ESP Fit Center 9268 is at 8.946247 1.742301 -1.346648 ESP Fit Center 9269 is at 8.579987 1.938071 -1.346648 ESP Fit Center 9270 is at 9.530739 -1.196137 -1.346648 ESP Fit Center 9271 is at 9.726509 -0.829877 -1.346648 ESP Fit Center 9272 is at 9.847064 -0.432462 -1.346648 ESP Fit Center 9273 is at 9.764854 -0.019164 -1.751850 ESP Fit Center 9274 is at 9.721246 0.395740 -1.751850 ESP Fit Center 9275 is at 9.592327 0.792512 -1.751850 ESP Fit Center 9276 is at 9.383732 1.153808 -1.751850 ESP Fit Center 9277 is at 9.104578 1.463841 -1.751850 ESP Fit Center 9278 is at 8.767064 1.709059 -1.751850 ESP Fit Center 9279 is at 8.385942 1.878745 -1.751850 ESP Fit Center 9280 is at 7.977869 1.965484 -1.751850 ESP Fit Center 9281 is at 9.383732 -1.192136 -1.751850 ESP Fit Center 9282 is at 9.592327 -0.830839 -1.751850 ESP Fit Center 9283 is at 9.721246 -0.434068 -1.751850 ESP Fit Center 9284 is at 9.565248 -0.019164 -2.125285 ESP Fit Center 9285 is at 9.516838 0.395016 -2.125285 ESP Fit Center 9286 is at 9.374215 0.786868 -2.125285 ESP Fit Center 9287 is at 9.145070 1.135266 -2.125285 ESP Fit Center 9288 is at 8.841756 1.421429 -2.125285 ESP Fit Center 9289 is at 8.480623 1.629929 -2.125285 ESP Fit Center 9290 is at 8.081142 1.749526 -2.125285 ESP Fit Center 9291 is at 7.664847 1.773772 -2.125285 ESP Fit Center 9292 is at 7.254183 1.701361 -2.125285 ESP Fit Center 9293 is at 6.871287 1.536196 -2.125285 ESP Fit Center 9294 is at 9.145070 -1.173594 -2.125285 ESP Fit Center 9295 is at 9.374215 -0.825196 -2.125285 ESP Fit Center 9296 is at 9.516838 -0.433344 -2.125285 ESP Fit Center 9297 is at 9.296625 -0.019164 -2.452604 ESP Fit Center 9298 is at 9.239986 0.392910 -2.452604 ESP Fit Center 9299 is at 9.074272 0.774423 -2.452604 ESP Fit Center 9300 is at 8.811772 1.097079 -2.452604 ESP Fit Center 9301 is at 8.471955 1.336948 -2.452604 ESP Fit Center 9302 is at 8.080023 1.476241 -2.452604 ESP Fit Center 9303 is at 7.665044 1.504626 -2.452604 ESP Fit Center 9304 is at 7.257795 1.419999 -2.452604 ESP Fit Center 9305 is at 6.888481 1.228636 -2.452604 ESP Fit Center 9306 is at 9.074272 -0.812751 -2.452604 ESP Fit Center 9307 is at 9.239986 -0.431238 -2.452604 ESP Fit Center 9308 is at 8.969306 -0.019164 -2.721228 ESP Fit Center 9309 is at 8.896935 0.391271 -2.721228 ESP Fit Center 9310 is at 8.688552 0.752202 -2.721228 ESP Fit Center 9311 is at 8.369290 1.020094 -2.721228 ESP Fit Center 9312 is at 7.977657 1.162637 -2.721228 ESP Fit Center 9313 is at 7.560891 1.162637 -2.721228 ESP Fit Center 9314 is at 7.169258 1.020094 -2.721228 ESP Fit Center 9315 is at 8.485127 0.394134 -2.920833 ESP Fit Center 9316 is at 8.182572 0.696689 -2.920833 ESP Fit Center 9317 is at 7.769274 0.807432 -2.920833 ESP Fit Center 9318 is at 8.708061 -2.960317 1.487221 ESP Fit Center 9319 is at 8.660194 -2.535482 1.487221 ESP Fit Center 9320 is at 8.379758 -4.467688 1.165053 ESP Fit Center 9321 is at 8.636462 -4.141263 1.165053 ESP Fit Center 9322 is at 8.826750 -3.772156 1.165053 ESP Fit Center 9323 is at 8.943745 -3.373707 1.165053 ESP Fit Center 9324 is at 4.715460 -4.163175 0.803807 ESP Fit Center 9325 is at 4.955986 -4.506682 0.803807 ESP Fit Center 9326 is at 5.252507 -4.803203 0.803807 ESP Fit Center 9327 is at 5.596014 -5.043729 0.803807 ESP Fit Center 9328 is at 5.976069 -5.220952 0.803807 ESP Fit Center 9329 is at 6.381124 -5.329486 0.803807 ESP Fit Center 9330 is at 6.798873 -5.366034 0.803807 ESP Fit Center 9331 is at 7.216621 -5.329486 0.803807 ESP Fit Center 9332 is at 7.621677 -5.220952 0.803807 ESP Fit Center 9333 is at 8.001732 -5.043729 0.803807 ESP Fit Center 9334 is at 8.345238 -4.803203 0.803807 ESP Fit Center 9335 is at 8.641760 -4.506682 0.803807 ESP Fit Center 9336 is at 8.882286 -4.163175 0.803807 ESP Fit Center 9337 is at 9.059508 -3.783121 0.803807 ESP Fit Center 9338 is at 4.540514 -4.182479 0.412379 ESP Fit Center 9339 is at 4.772476 -4.537524 0.412379 ESP Fit Center 9340 is at 5.059714 -4.849547 0.412379 ESP Fit Center 9341 is at 5.394391 -5.110037 0.412379 ESP Fit Center 9342 is at 5.767378 -5.311888 0.412379 ESP Fit Center 9343 is at 7.010925 -5.519399 0.412379 ESP Fit Center 9344 is at 7.429244 -5.449594 0.412379 ESP Fit Center 9345 is at 7.830368 -5.311888 0.412379 ESP Fit Center 9346 is at 8.203355 -5.110037 0.412379 ESP Fit Center 9347 is at 8.538032 -4.849547 0.412379 ESP Fit Center 9348 is at 8.825269 -4.537524 0.412379 ESP Fit Center 9349 is at 9.057232 -4.182479 0.412379 ESP Fit Center 9350 is at 4.641420 -4.527798 0.000406 ESP Fit Center 9351 is at 4.913190 -4.846000 0.000406 ESP Fit Center 9352 is at 7.622947 -5.496555 0.000406 ESP Fit Center 9353 is at 8.009556 -5.336416 0.000406 ESP Fit Center 9354 is at 8.366354 -5.117770 0.000406 ESP Fit Center 9355 is at 8.684556 -4.846000 0.000406 ESP Fit Center 9356 is at 8.956326 -4.527798 0.000406 ESP Fit Center 9357 is at 4.478035 -4.340067 -0.421967 ESP Fit Center 9358 is at 8.088716 -5.332300 -0.421967 ESP Fit Center 9359 is at 8.435682 -5.107607 -0.421967 ESP Fit Center 9360 is at 8.744281 -4.832584 -0.421967 ESP Fit Center 9361 is at 9.007282 -4.513677 -0.421967 ESP Fit Center 9362 is at 8.366354 -5.117770 -0.844340 ESP Fit Center 9363 is at 8.684556 -4.846000 -0.844340 ESP Fit Center 9364 is at 8.956326 -4.527798 -0.844340 ESP Fit Center 9365 is at 8.538032 -4.849547 -1.256313 ESP Fit Center 9366 is at 8.825269 -4.537524 -1.256313 ESP Fit Center 9367 is at 8.641760 -4.506682 -1.647741 ESP Fit Center 9368 is at 8.636462 -4.141263 -2.008987 ESP Fit Center 9369 is at 8.291536 -4.150676 -2.331155 ESP Fit Center 9370 is at 8.173273 -3.753827 -2.606313 ESP Fit Center 9371 is at 7.737871 -3.748229 -2.827685 ESP Fit Center 9372 is at 7.950724 -3.379556 -2.827685 ESP Fit Center 9373 is at 6.464591 1.117433 -2.342377 ESP Fit Center 9374 is at 3.258458 -1.739863 -2.342377 ESP Fit Center 9375 is at 3.321558 -2.148384 -2.342377 ESP Fit Center 9376 is at 3.446279 -2.542486 -2.342377 ESP Fit Center 9377 is at 3.629698 -2.912930 -2.342377 ESP Fit Center 9378 is at 6.774609 1.003058 -2.764750 ESP Fit Center 9379 is at 6.367708 1.100747 -2.764750 ESP Fit Center 9380 is at 3.316609 -1.950353 -2.764750 ESP Fit Center 9381 is at 3.414297 -2.357253 -2.764750 ESP Fit Center 9382 is at 3.574436 -2.743863 -2.764750 ESP Fit Center 9383 is at 6.580906 0.956097 -3.176723 ESP Fit Center 9384 is at 3.417705 -1.955834 -3.176723 ESP Fit Center 9385 is at 3.521816 -2.366960 -3.176723 ESP Fit Center 9386 is at 7.689695 -3.422410 -3.176723 ESP Fit Center 9387 is at 7.976932 -3.110387 -3.176723 ESP Fit Center 9388 is at 6.773339 0.727455 -3.568151 ESP Fit Center 9389 is at 3.581366 -1.950928 -3.568151 ESP Fit Center 9390 is at 7.793422 -3.079545 -3.568151 ESP Fit Center 9391 is at 6.465515 0.589593 -3.929397 ESP Fit Center 9392 is at 3.776080 -1.740815 -3.929397 ESP Fit Center 9393 is at 7.531421 -3.040551 -3.929397 ESP Fit Center 9394 is at 6.778901 0.186940 -4.251565 ESP Fit Center 9395 is at 6.375370 0.328141 -4.251565 ESP Fit Center 9396 is at 4.041347 -1.533180 -4.251565 ESP Fit Center 9397 is at 7.443199 -2.723539 -4.251565 ESP Fit Center 9398 is at 6.744046 -0.158780 -4.526723 ESP Fit Center 9399 is at 6.361286 -0.000236 -4.526723 ESP Fit Center 9400 is at 5.950535 0.053841 -4.526723 ESP Fit Center 9401 is at 4.363515 -1.533180 -4.526723 ESP Fit Center 9402 is at 7.324935 -2.326690 -4.526723 ESP Fit Center 9403 is at 7.176310 -1.533180 -4.748095 ESP Fit Center 9404 is at 6.889533 -0.745267 -4.748095 ESP Fit Center 9405 is at 6.563423 -0.471628 -4.748095 ESP Fit Center 9406 is at 6.163389 -0.326028 -4.748095 ESP Fit Center 9407 is at 5.737682 -0.326028 -4.748095 ESP Fit Center 9408 is at 4.798684 -1.113940 -4.748095 ESP Fit Center 9409 is at 4.724761 -1.533180 -4.748095 ESP Fit Center 9410 is at 6.889533 -2.321092 -4.748095 ESP Fit Center 9411 is at 7.102387 -1.952419 -4.748095 ESP Fit Center 9412 is at 6.784881 -1.533180 -4.910230 ESP Fit Center 9413 is at 6.673100 -1.116007 -4.910230 ESP Fit Center 9414 is at 6.367708 -0.810615 -4.910230 ESP Fit Center 9415 is at 5.950535 -0.698834 -4.910230 ESP Fit Center 9416 is at 5.533362 -0.810615 -4.910230 ESP Fit Center 9417 is at 5.227971 -1.116007 -4.910230 ESP Fit Center 9418 is at 5.116190 -1.533180 -4.910230 ESP Fit Center 9419 is at 6.673100 -1.950353 -4.910230 ESP Fit Center 9420 is at 6.372908 -1.533180 -5.009136 ESP Fit Center 9421 is at 6.161722 -1.167394 -5.009136 ESP Fit Center 9422 is at 5.739349 -1.167394 -5.009136 ESP Fit Center 9423 is at 5.528162 -1.533180 -5.009136 ESP Fit Center 9424 is at 6.161722 -1.898965 -5.009136 ESP Fit Center 9425 is at 5.950535 -1.533180 -5.042377 ESP Fit Center 9426 is at 3.931457 -3.757532 0.528839 ESP Fit Center 9427 is at 4.314353 -3.922697 0.528839 ESP Fit Center 9428 is at 2.877473 -2.617077 0.155403 ESP Fit Center 9429 is at 3.006392 -3.013848 0.155403 ESP Fit Center 9430 is at 3.214987 -3.375145 0.155403 ESP Fit Center 9431 is at 3.494141 -3.685177 0.155403 ESP Fit Center 9432 is at 3.831655 -3.930395 0.155403 ESP Fit Center 9433 is at 4.212777 -4.100082 0.155403 ESP Fit Center 9434 is at 2.751655 -2.615471 -0.249798 ESP Fit Center 9435 is at 2.872209 -3.012886 -0.249798 ESP Fit Center 9436 is at 3.067979 -3.379146 -0.249798 ESP Fit Center 9437 is at 3.331442 -3.700176 -0.249798 ESP Fit Center 9438 is at 3.652471 -3.963638 -0.249798 ESP Fit Center 9439 is at 4.018731 -4.159408 -0.249798 ESP Fit Center 9440 is at 4.416147 -4.279962 -0.249798 ESP Fit Center 9441 is at 2.679225 -2.407494 -0.671193 ESP Fit Center 9442 is at 2.756940 -2.810715 -0.671193 ESP Fit Center 9443 is at 2.909560 -3.191942 -0.671193 ESP Fit Center 9444 is at 3.131570 -3.537396 -0.671193 ESP Fit Center 9445 is at 3.414945 -3.834592 -0.671193 ESP Fit Center 9446 is at 3.749445 -4.072787 -0.671193 ESP Fit Center 9447 is at 4.122978 -4.243374 -0.671193 ESP Fit Center 9448 is at 2.710948 -2.202173 -1.092588 ESP Fit Center 9449 is at 2.751655 -2.615471 -1.092588 ESP Fit Center 9450 is at 2.872209 -3.012886 -1.092588 ESP Fit Center 9451 is at 3.067979 -3.379146 -1.092588 ESP Fit Center 9452 is at 3.331442 -3.700176 -1.092588 ESP Fit Center 9453 is at 3.652471 -3.963638 -1.092588 ESP Fit Center 9454 is at 4.018731 -4.159408 -1.092588 ESP Fit Center 9455 is at 4.416147 -4.279962 -1.092588 ESP Fit Center 9456 is at 2.877473 -1.787268 -1.497789 ESP Fit Center 9457 is at 2.833865 -2.202173 -1.497789 ESP Fit Center 9458 is at 2.877473 -2.617077 -1.497789 ESP Fit Center 9459 is at 3.006392 -3.013848 -1.497789 ESP Fit Center 9460 is at 3.214987 -3.375145 -1.497789 ESP Fit Center 9461 is at 3.494141 -3.685177 -1.497789 ESP Fit Center 9462 is at 3.831655 -3.930395 -1.497789 ESP Fit Center 9463 is at 4.212777 -4.100082 -1.497789 ESP Fit Center 9464 is at 3.141781 -1.587913 -1.871225 ESP Fit Center 9465 is at 3.045614 -1.993673 -1.871225 ESP Fit Center 9466 is at 3.045614 -2.410672 -1.871225 ESP Fit Center 9467 is at 3.141781 -2.816432 -1.871225 ESP Fit Center 9468 is at 3.328930 -3.189077 -1.871225 ESP Fit Center 9469 is at 3.596972 -3.508517 -1.871225 ESP Fit Center 9470 is at 3.931457 -3.757532 -1.871225 ESP Fit Center 9471 is at 4.314353 -3.922697 -1.871225 ESP Fit Center 9472 is at 3.316320 -2.410147 -2.198544 ESP Fit Center 9473 is at 3.428541 -2.810671 -2.198544 ESP Fit Center 9474 is at 3.644662 -3.166065 -2.198544 ESP Fit Center 9475 is at 3.948652 -3.449972 -2.198544 ESP Fit Center 9476 is at 5.350572 -5.174209 0.223927 ESP Fit Center 9477 is at 5.685058 -5.423224 0.223927 ESP Fit Center 9478 is at 6.067954 -5.588389 0.223927 ESP Fit Center 9479 is at 6.478618 -5.660800 0.223927 ESP Fit Center 9480 is at 6.894913 -5.636554 0.223927 ESP Fit Center 9481 is at 4.968587 -5.040837 -0.149509 ESP Fit Center 9482 is at 5.247741 -5.350869 -0.149509 ESP Fit Center 9483 is at 5.585255 -5.596087 -0.149509 ESP Fit Center 9484 is at 5.966377 -5.765774 -0.149509 ESP Fit Center 9485 is at 6.374450 -5.852512 -0.149509 ESP Fit Center 9486 is at 6.791640 -5.852512 -0.149509 ESP Fit Center 9487 is at 7.199713 -5.765774 -0.149509 ESP Fit Center 9488 is at 7.580835 -5.596087 -0.149509 ESP Fit Center 9489 is at 4.625810 -4.678578 -0.554710 ESP Fit Center 9490 is at 4.821580 -5.044838 -0.554710 ESP Fit Center 9491 is at 5.085042 -5.365867 -0.554710 ESP Fit Center 9492 is at 5.406071 -5.629330 -0.554710 ESP Fit Center 9493 is at 5.772331 -5.825100 -0.554710 ESP Fit Center 9494 is at 6.169747 -5.945654 -0.554710 ESP Fit Center 9495 is at 6.583045 -5.986361 -0.554710 ESP Fit Center 9496 is at 6.996343 -5.945654 -0.554710 ESP Fit Center 9497 is at 7.393758 -5.825100 -0.554710 ESP Fit Center 9498 is at 7.760018 -5.629330 -0.554710 ESP Fit Center 9499 is at 8.081048 -5.365867 -0.554710 ESP Fit Center 9500 is at 4.510540 -4.476407 -0.976105 ESP Fit Center 9501 is at 4.663160 -4.857634 -0.976105 ESP Fit Center 9502 is at 4.885170 -5.203088 -0.976105 ESP Fit Center 9503 is at 5.168546 -5.500283 -0.976105 ESP Fit Center 9504 is at 5.503045 -5.738479 -0.976105 ESP Fit Center 9505 is at 5.876578 -5.909066 -0.976105 ESP Fit Center 9506 is at 6.275645 -6.005879 -0.976105 ESP Fit Center 9507 is at 6.685822 -6.025418 -0.976105 ESP Fit Center 9508 is at 7.092284 -5.966977 -0.976105 ESP Fit Center 9509 is at 7.480341 -5.832669 -0.976105 ESP Fit Center 9510 is at 7.835968 -5.627348 -0.976105 ESP Fit Center 9511 is at 8.146310 -5.358435 -0.976105 ESP Fit Center 9512 is at 4.505255 -4.281162 -1.397500 ESP Fit Center 9513 is at 4.625810 -4.678578 -1.397500 ESP Fit Center 9514 is at 4.821580 -5.044838 -1.397500 ESP Fit Center 9515 is at 5.085042 -5.365867 -1.397500 ESP Fit Center 9516 is at 5.406071 -5.629330 -1.397500 ESP Fit Center 9517 is at 5.772331 -5.825100 -1.397500 ESP Fit Center 9518 is at 6.169747 -5.945654 -1.397500 ESP Fit Center 9519 is at 6.583045 -5.986361 -1.397500 ESP Fit Center 9520 is at 6.996343 -5.945654 -1.397500 ESP Fit Center 9521 is at 7.393758 -5.825100 -1.397500 ESP Fit Center 9522 is at 7.760018 -5.629330 -1.397500 ESP Fit Center 9523 is at 8.081048 -5.365867 -1.397500 ESP Fit Center 9524 is at 8.344510 -5.044838 -1.397500 ESP Fit Center 9525 is at 4.631073 -4.282769 -1.802701 ESP Fit Center 9526 is at 4.759992 -4.679540 -1.802701 ESP Fit Center 9527 is at 4.968587 -5.040837 -1.802701 ESP Fit Center 9528 is at 5.247741 -5.350869 -1.802701 ESP Fit Center 9529 is at 5.585255 -5.596087 -1.802701 ESP Fit Center 9530 is at 5.966377 -5.765774 -1.802701 ESP Fit Center 9531 is at 6.374450 -5.852512 -1.802701 ESP Fit Center 9532 is at 6.791640 -5.852512 -1.802701 ESP Fit Center 9533 is at 7.199713 -5.765774 -1.802701 ESP Fit Center 9534 is at 7.580835 -5.596087 -1.802701 ESP Fit Center 9535 is at 7.918348 -5.350869 -1.802701 ESP Fit Center 9536 is at 8.197503 -5.040837 -1.802701 ESP Fit Center 9537 is at 8.406098 -4.679540 -1.802701 ESP Fit Center 9538 is at 4.895381 -4.482124 -2.176137 ESP Fit Center 9539 is at 5.082530 -4.854768 -2.176137 ESP Fit Center 9540 is at 5.350572 -5.174209 -2.176137 ESP Fit Center 9541 is at 5.685058 -5.423224 -2.176137 ESP Fit Center 9542 is at 6.067954 -5.588389 -2.176137 ESP Fit Center 9543 is at 6.478618 -5.660800 -2.176137 ESP Fit Center 9544 is at 6.894913 -5.636554 -2.176137 ESP Fit Center 9545 is at 7.294394 -5.516957 -2.176137 ESP Fit Center 9546 is at 7.655526 -5.308457 -2.176137 ESP Fit Center 9547 is at 7.958841 -5.022294 -2.176137 ESP Fit Center 9548 is at 8.187986 -4.673896 -2.176137 ESP Fit Center 9549 is at 5.182142 -4.476363 -2.503456 ESP Fit Center 9550 is at 5.398262 -4.831757 -2.503456 ESP Fit Center 9551 is at 5.702252 -5.115664 -2.503456 ESP Fit Center 9552 is at 6.071566 -5.307027 -2.503456 ESP Fit Center 9553 is at 6.478815 -5.391654 -2.503456 ESP Fit Center 9554 is at 6.893794 -5.363269 -2.503456 ESP Fit Center 9555 is at 7.285725 -5.223976 -2.503456 ESP Fit Center 9556 is at 7.625543 -4.984107 -2.503456 ESP Fit Center 9557 is at 7.888043 -4.661451 -2.503456 ESP Fit Center 9558 is at 8.053757 -4.279939 -2.503456 ESP Fit Center 9559 is at 7.783077 -3.867864 -2.772079 ESP Fit Center 9560 is at 5.663767 -4.639230 -2.772079 ESP Fit Center 9561 is at 5.983029 -4.907122 -2.772079 ESP Fit Center 9562 is at 6.374662 -5.049665 -2.772079 ESP Fit Center 9563 is at 6.791428 -5.049665 -2.772079 ESP Fit Center 9564 is at 7.183061 -4.907122 -2.772079 ESP Fit Center 9565 is at 7.502322 -4.639230 -2.772079 ESP Fit Center 9566 is at 7.710706 -4.278299 -2.772079 ESP Fit Center 9567 is at 7.409641 -3.867864 -2.971685 ESP Fit Center 9568 is at 6.169747 -4.583718 -2.971685 ESP Fit Center 9569 is at 6.583045 -4.694461 -2.971685 ESP Fit Center 9570 is at 6.996343 -4.583718 -2.971685 ESP Fit Center 9571 is at 7.298898 -4.281162 -2.971685 ESP Fit Center 9572 is at 6.689827 -3.174953 2.793563 ESP Fit Center 9573 is at 7.111222 -3.174953 2.752059 ESP Fit Center 9574 is at 6.900525 -2.810014 2.752059 ESP Fit Center 9575 is at 6.479130 -3.539892 2.752059 ESP Fit Center 9576 is at 6.900525 -3.539892 2.752059 ESP Fit Center 9577 is at 7.516424 -3.174953 2.629143 ESP Fit Center 9578 is at 7.405681 -2.761655 2.629143 ESP Fit Center 9579 is at 7.103125 -2.459100 2.629143 ESP Fit Center 9580 is at 6.276529 -3.890806 2.629143 ESP Fit Center 9581 is at 6.689827 -4.001549 2.629143 ESP Fit Center 9582 is at 7.103125 -3.890806 2.629143 ESP Fit Center 9583 is at 7.405681 -3.588251 2.629143 ESP Fit Center 9584 is at 7.889859 -3.174953 2.429537 ESP Fit Center 9585 is at 7.817488 -2.764518 2.429537 ESP Fit Center 9586 is at 7.609105 -2.403588 2.429537 ESP Fit Center 9587 is at 5.770550 -3.946319 2.429537 ESP Fit Center 9588 is at 6.089812 -4.214211 2.429537 ESP Fit Center 9589 is at 6.481444 -4.356754 2.429537 ESP Fit Center 9590 is at 6.898211 -4.356754 2.429537 ESP Fit Center 9591 is at 7.289843 -4.214211 2.429537 ESP Fit Center 9592 is at 7.609105 -3.946319 2.429537 ESP Fit Center 9593 is at 7.817488 -3.585388 2.429537 ESP Fit Center 9594 is at 8.217178 -3.174953 2.160914 ESP Fit Center 9595 is at 8.160540 -2.762879 2.160914 ESP Fit Center 9596 is at 7.994825 -2.381366 2.160914 ESP Fit Center 9597 is at 5.505044 -4.138846 2.160914 ESP Fit Center 9598 is at 5.809034 -4.422753 2.160914 ESP Fit Center 9599 is at 6.178349 -4.614116 2.160914 ESP Fit Center 9600 is at 6.585597 -4.698743 2.160914 ESP Fit Center 9601 is at 7.000576 -4.670358 2.160914 ESP Fit Center 9602 is at 7.392508 -4.531065 2.160914 ESP Fit Center 9603 is at 7.732325 -4.291196 2.160914 ESP Fit Center 9604 is at 7.994825 -3.968540 2.160914 ESP Fit Center 9605 is at 8.160540 -3.587027 2.160914 ESP Fit Center 9606 is at 8.485802 -3.174953 1.833595 ESP Fit Center 9607 is at 8.437391 -2.760773 1.833595 ESP Fit Center 9608 is at 5.457355 -4.481297 1.833595 ESP Fit Center 9609 is at 5.791840 -4.730312 1.833595 ESP Fit Center 9610 is at 6.174736 -4.895478 1.833595 ESP Fit Center 9611 is at 6.585401 -4.967889 1.833595 ESP Fit Center 9612 is at 7.001695 -4.943643 1.833595 ESP Fit Center 9613 is at 7.401176 -4.824046 1.833595 ESP Fit Center 9614 is at 7.762309 -4.615546 1.833595 ESP Fit Center 9615 is at 8.065624 -4.329383 1.833595 ESP Fit Center 9616 is at 8.294769 -3.980985 1.833595 ESP Fit Center 9617 is at 8.437391 -3.589133 1.833595 ESP Fit Center 9618 is at 5.075369 -4.347925 1.460159 ESP Fit Center 9619 is at 5.354524 -4.657958 1.460159 ESP Fit Center 9620 is at 5.692037 -4.903176 1.460159 ESP Fit Center 9621 is at 6.073159 -5.072862 1.460159 ESP Fit Center 9622 is at 6.481232 -5.159601 1.460159 ESP Fit Center 9623 is at 6.898422 -5.159601 1.460159 ESP Fit Center 9624 is at 7.306495 -5.072862 1.460159 ESP Fit Center 9625 is at 7.687617 -4.903176 1.460159 ESP Fit Center 9626 is at 8.025131 -4.657958 1.460159 ESP Fit Center 9627 is at 8.304285 -4.347925 1.460159 ESP Fit Center 9628 is at 8.512880 -3.986628 1.460159 ESP Fit Center 9629 is at 8.641799 -3.589857 1.460159 ESP Fit Center 9630 is at 4.928362 -4.351926 1.054958 ESP Fit Center 9631 is at 5.191824 -4.672956 1.054958 ESP Fit Center 9632 is at 5.512854 -4.936418 1.054958 ESP Fit Center 9633 is at 5.879114 -5.132188 1.054958 ESP Fit Center 9634 is at 6.276529 -5.252743 1.054958 ESP Fit Center 9635 is at 6.689827 -5.293449 1.054958 ESP Fit Center 9636 is at 7.103125 -5.252743 1.054958 ESP Fit Center 9637 is at 7.500541 -5.132188 1.054958 ESP Fit Center 9638 is at 9.031836 -2.693203 1.174859 ESP Fit Center 9639 is at 9.359155 -2.693203 0.906235 ESP Fit Center 9640 is at 9.302517 -2.281129 0.906235 ESP Fit Center 9641 is at 9.136802 -3.486790 0.906235 ESP Fit Center 9642 is at 9.302517 -3.105278 0.906235 ESP Fit Center 9643 is at 9.627779 -2.693203 0.578916 ESP Fit Center 9644 is at 9.579368 -2.279023 0.578916 ESP Fit Center 9645 is at 9.207600 -3.847633 0.578916 ESP Fit Center 9646 is at 9.436746 -3.499235 0.578916 ESP Fit Center 9647 is at 9.579368 -3.107384 0.578916 ESP Fit Center 9648 is at 9.827384 -2.693203 0.205480 ESP Fit Center 9649 is at 9.783776 -2.278299 0.205480 ESP Fit Center 9650 is at 9.654857 -1.881528 0.205480 ESP Fit Center 9651 is at 9.167108 -4.176208 0.205480 ESP Fit Center 9652 is at 9.446262 -3.866176 0.205480 ESP Fit Center 9653 is at 9.654857 -3.504879 0.205480 ESP Fit Center 9654 is at 9.783776 -3.108108 0.205480 ESP Fit Center 9655 is at 9.950300 -2.693203 -0.199721 ESP Fit Center 9656 is at 9.909594 -2.279905 -0.199721 ESP Fit Center 9657 is at 9.789039 -1.882490 -0.199721 ESP Fit Center 9658 is at 9.329807 -4.191206 -0.199721 ESP Fit Center 9659 is at 9.593269 -3.870177 -0.199721 ESP Fit Center 9660 is at 9.789039 -3.503917 -0.199721 ESP Fit Center 9661 is at 9.909594 -3.106501 -0.199721 ESP Fit Center 9662 is at 9.991804 -2.693203 -0.621116 ESP Fit Center 9663 is at 9.952770 -2.284421 -0.621116 ESP Fit Center 9664 is at 9.837079 -1.890412 -0.621116 ESP Fit Center 9665 is at 9.648912 -1.525419 -0.621116 ESP Fit Center 9666 is at 9.084727 -4.452687 -0.621116 ESP Fit Center 9667 is at 9.395070 -4.183774 -0.621116 ESP Fit Center 9668 is at 9.648912 -3.860988 -0.621116 ESP Fit Center 9669 is at 9.837079 -3.495994 -0.621116 ESP Fit Center 9670 is at 9.952770 -3.101986 -0.621116 ESP Fit Center 9671 is at 9.950300 -2.693203 -1.042511 ESP Fit Center 9672 is at 9.909594 -2.279905 -1.042511 ESP Fit Center 9673 is at 9.789039 -1.882490 -1.042511 ESP Fit Center 9674 is at 9.593269 -1.516230 -1.042511 ESP Fit Center 9675 is at 9.008778 -4.454669 -1.042511 ESP Fit Center 9676 is at 9.329807 -4.191206 -1.042511 ESP Fit Center 9677 is at 9.593269 -3.870177 -1.042511 ESP Fit Center 9678 is at 9.789039 -3.503917 -1.042511 ESP Fit Center 9679 is at 9.909594 -3.106501 -1.042511 ESP Fit Center 9680 is at 9.827384 -2.693203 -1.447712 ESP Fit Center 9681 is at 9.783776 -2.278299 -1.447712 ESP Fit Center 9682 is at 9.654857 -1.881528 -1.447712 ESP Fit Center 9683 is at 9.446262 -1.520231 -1.447712 ESP Fit Center 9684 is at 8.829594 -4.421426 -1.447712 ESP Fit Center 9685 is at 9.167108 -4.176208 -1.447712 ESP Fit Center 9686 is at 9.446262 -3.866176 -1.447712 ESP Fit Center 9687 is at 9.654857 -3.504879 -1.447712 ESP Fit Center 9688 is at 9.783776 -3.108108 -1.447712 ESP Fit Center 9689 is at 9.627779 -2.693203 -1.821147 ESP Fit Center 9690 is at 9.579368 -2.279023 -1.821147 ESP Fit Center 9691 is at 9.436746 -1.887172 -1.821147 ESP Fit Center 9692 is at 9.207600 -1.538773 -1.821147 ESP Fit Center 9693 is at 8.904286 -4.133796 -1.821147 ESP Fit Center 9694 is at 9.207600 -3.847633 -1.821147 ESP Fit Center 9695 is at 9.436746 -3.499235 -1.821147 ESP Fit Center 9696 is at 9.579368 -3.107384 -1.821147 ESP Fit Center 9697 is at 9.359155 -2.693203 -2.148466 ESP Fit Center 9698 is at 9.302517 -2.281129 -2.148466 ESP Fit Center 9699 is at 9.136802 -1.899616 -2.148466 ESP Fit Center 9700 is at 8.874302 -3.809446 -2.148466 ESP Fit Center 9701 is at 9.136802 -3.486790 -2.148466 ESP Fit Center 9702 is at 9.302517 -3.105278 -2.148466 ESP Fit Center 9703 is at 9.031836 -2.693203 -2.417090 ESP Fit Center 9704 is at 8.959465 -2.282768 -2.417090 ESP Fit Center 9705 is at 8.751082 -3.464569 -2.417090 ESP Fit Center 9706 is at 8.959465 -3.103638 -2.417090 ESP Fit Center 9707 is at 8.658400 -2.693203 -2.616696 ESP Fit Center 9708 is at 8.547658 -3.106501 -2.616696 ESP Fit Center 9709 is at 4.378324 -3.900965 -2.097096 ESP Fit Center 9710 is at 4.715838 -4.146183 -2.097096 ESP Fit Center 9711 is at 3.756392 -3.228673 -2.502297 ESP Fit Center 9712 is at 3.952162 -3.594933 -2.502297 ESP Fit Center 9713 is at 4.215625 -3.915963 -2.502297 ESP Fit Center 9714 is at 4.536654 -4.179425 -2.502297 ESP Fit Center 9715 is at 4.902914 -4.375195 -2.502297 ESP Fit Center 9716 is at 3.641123 -3.026502 -2.923692 ESP Fit Center 9717 is at 3.793743 -3.407729 -2.923692 ESP Fit Center 9718 is at 4.015753 -3.753183 -2.923692 ESP Fit Center 9719 is at 4.299128 -4.050379 -2.923692 ESP Fit Center 9720 is at 4.633628 -4.288575 -2.923692 ESP Fit Center 9721 is at 5.007161 -4.459162 -2.923692 ESP Fit Center 9722 is at 5.406228 -4.555974 -2.923692 ESP Fit Center 9723 is at 5.816405 -4.575513 -2.923692 ESP Fit Center 9724 is at 3.595131 -2.417960 -3.345087 ESP Fit Center 9725 is at 3.635838 -2.831258 -3.345087 ESP Fit Center 9726 is at 3.756392 -3.228673 -3.345087 ESP Fit Center 9727 is at 3.952162 -3.594933 -3.345087 ESP Fit Center 9728 is at 4.215625 -3.915963 -3.345087 ESP Fit Center 9729 is at 4.536654 -4.179425 -3.345087 ESP Fit Center 9730 is at 4.902914 -4.375195 -3.345087 ESP Fit Center 9731 is at 5.300330 -4.495750 -3.345087 ESP Fit Center 9732 is at 5.713628 -4.536456 -3.345087 ESP Fit Center 9733 is at 6.126926 -4.495750 -3.345087 ESP Fit Center 9734 is at 6.524341 -4.375195 -3.345087 ESP Fit Center 9735 is at 6.890601 -4.179425 -3.345087 ESP Fit Center 9736 is at 7.211631 -3.915963 -3.345087 ESP Fit Center 9737 is at 7.475093 -3.594933 -3.345087 ESP Fit Center 9738 is at 3.718048 -2.417960 -3.750288 ESP Fit Center 9739 is at 3.761656 -2.832864 -3.750288 ESP Fit Center 9740 is at 3.890575 -3.229635 -3.750288 ESP Fit Center 9741 is at 4.099170 -3.590932 -3.750288 ESP Fit Center 9742 is at 4.378324 -3.900965 -3.750288 ESP Fit Center 9743 is at 4.715838 -4.146183 -3.750288 ESP Fit Center 9744 is at 5.096960 -4.315869 -3.750288 ESP Fit Center 9745 is at 5.505033 -4.402608 -3.750288 ESP Fit Center 9746 is at 5.922223 -4.402608 -3.750288 ESP Fit Center 9747 is at 6.330296 -4.315869 -3.750288 ESP Fit Center 9748 is at 6.711418 -4.146183 -3.750288 ESP Fit Center 9749 is at 7.048931 -3.900965 -3.750288 ESP Fit Center 9750 is at 7.328086 -3.590932 -3.750288 ESP Fit Center 9751 is at 7.536680 -3.229635 -3.750288 ESP Fit Center 9752 is at 3.929797 -2.209460 -4.123724 ESP Fit Center 9753 is at 3.929797 -2.626460 -4.123724 ESP Fit Center 9754 is at 4.025964 -3.032219 -4.123724 ESP Fit Center 9755 is at 4.213113 -3.404864 -4.123724 ESP Fit Center 9756 is at 4.481155 -3.724304 -4.123724 ESP Fit Center 9757 is at 4.815640 -3.973319 -4.123724 ESP Fit Center 9758 is at 5.198536 -4.138484 -4.123724 ESP Fit Center 9759 is at 5.609201 -4.210896 -4.123724 ESP Fit Center 9760 is at 6.025495 -4.186649 -4.123724 ESP Fit Center 9761 is at 6.424977 -4.067052 -4.123724 ESP Fit Center 9762 is at 6.786109 -3.858553 -4.123724 ESP Fit Center 9763 is at 7.089424 -3.572390 -4.123724 ESP Fit Center 9764 is at 7.318569 -3.223992 -4.123724 ESP Fit Center 9765 is at 4.200503 -2.209986 -4.451043 ESP Fit Center 9766 is at 4.200503 -2.625934 -4.451043 ESP Fit Center 9767 is at 4.312724 -3.026458 -4.451043 ESP Fit Center 9768 is at 4.528844 -3.381852 -4.451043 ESP Fit Center 9769 is at 4.832835 -3.665759 -4.451043 ESP Fit Center 9770 is at 5.202149 -3.857123 -4.451043 ESP Fit Center 9771 is at 5.609398 -3.941750 -4.451043 ESP Fit Center 9772 is at 6.024376 -3.913365 -4.451043 ESP Fit Center 9773 is at 6.416308 -3.774072 -4.451043 ESP Fit Center 9774 is at 6.756126 -3.534203 -4.451043 ESP Fit Center 9775 is at 7.018626 -3.211547 -4.451043 ESP Fit Center 9776 is at 7.184340 -2.830034 -4.451043 ESP Fit Center 9777 is at 6.913659 -2.417960 -4.719666 ESP Fit Center 9778 is at 4.585967 -2.007525 -4.719666 ESP Fit Center 9779 is at 4.513596 -2.417960 -4.719666 ESP Fit Center 9780 is at 4.585967 -2.828395 -4.719666 ESP Fit Center 9781 is at 4.794350 -3.189325 -4.719666 ESP Fit Center 9782 is at 5.113612 -3.457218 -4.719666 ESP Fit Center 9783 is at 5.505244 -3.599760 -4.719666 ESP Fit Center 9784 is at 5.922011 -3.599760 -4.719666 ESP Fit Center 9785 is at 6.313643 -3.457218 -4.719666 ESP Fit Center 9786 is at 6.632905 -3.189325 -4.719666 ESP Fit Center 9787 is at 6.841289 -2.828395 -4.719666 ESP Fit Center 9788 is at 6.540224 -2.417960 -4.919272 ESP Fit Center 9789 is at 4.997774 -2.004662 -4.919272 ESP Fit Center 9790 is at 4.887031 -2.417960 -4.919272 ESP Fit Center 9791 is at 4.997774 -2.831258 -4.919272 ESP Fit Center 9792 is at 5.300330 -3.133813 -4.919272 ESP Fit Center 9793 is at 5.713628 -3.244556 -4.919272 ESP Fit Center 9794 is at 6.126926 -3.133813 -4.919272 ESP Fit Center 9795 is at 6.429481 -2.831258 -4.919272 ESP Fit Center 9796 is at 6.135023 -2.417960 -5.042188 ESP Fit Center 9797 is at 5.924325 -2.053021 -5.042188 ESP Fit Center 9798 is at 5.502930 -2.053021 -5.042188 ESP Fit Center 9799 is at 5.292233 -2.417960 -5.042188 ESP Fit Center 9800 is at 5.502930 -2.782899 -5.042188 ESP Fit Center 9801 is at 5.924325 -2.782899 -5.042188 ESP Fit Center 9802 is at 5.713628 -2.417960 -5.083692 ESP Fit Center 9803 is at 9.069827 -1.221065 -2.198874 ESP Fit Center 9804 is at 9.029121 -1.634364 -2.198874 ESP Fit Center 9805 is at 9.111331 -1.221065 -2.620269 ESP Fit Center 9806 is at 9.072297 -0.812283 -2.620269 ESP Fit Center 9807 is at 8.768438 -2.388850 -2.620269 ESP Fit Center 9808 is at 8.956606 -2.023856 -2.620269 ESP Fit Center 9809 is at 9.072297 -1.629848 -2.620269 ESP Fit Center 9810 is at 9.069827 -1.221065 -3.041664 ESP Fit Center 9811 is at 9.029121 -0.807767 -3.041664 ESP Fit Center 9812 is at 8.908566 -0.410352 -3.041664 ESP Fit Center 9813 is at 8.712796 -0.044092 -3.041664 ESP Fit Center 9814 is at 8.449334 0.276938 -3.041664 ESP Fit Center 9815 is at 8.128304 0.540400 -3.041664 ESP Fit Center 9816 is at 7.762044 0.736170 -3.041664 ESP Fit Center 9817 is at 7.364629 0.856724 -3.041664 ESP Fit Center 9818 is at 6.951331 0.897431 -3.041664 ESP Fit Center 9819 is at 8.128304 -2.982531 -3.041664 ESP Fit Center 9820 is at 8.449334 -2.719068 -3.041664 ESP Fit Center 9821 is at 8.712796 -2.398039 -3.041664 ESP Fit Center 9822 is at 8.908566 -2.031779 -3.041664 ESP Fit Center 9823 is at 9.029121 -1.634364 -3.041664 ESP Fit Center 9824 is at 8.946911 -1.221065 -3.446865 ESP Fit Center 9825 is at 8.903302 -0.806161 -3.446865 ESP Fit Center 9826 is at 8.774384 -0.409390 -3.446865 ESP Fit Center 9827 is at 8.565789 -0.048093 -3.446865 ESP Fit Center 9828 is at 8.286634 0.261939 -3.446865 ESP Fit Center 9829 is at 7.949121 0.507157 -3.446865 ESP Fit Center 9830 is at 7.567999 0.676844 -3.446865 ESP Fit Center 9831 is at 7.159926 0.763582 -3.446865 ESP Fit Center 9832 is at 8.286634 -2.704070 -3.446865 ESP Fit Center 9833 is at 8.565789 -2.394038 -3.446865 ESP Fit Center 9834 is at 8.774384 -2.032741 -3.446865 ESP Fit Center 9835 is at 8.903302 -1.635970 -3.446865 ESP Fit Center 9836 is at 8.747305 -1.221065 -3.820300 ESP Fit Center 9837 is at 8.698894 -0.806885 -3.820300 ESP Fit Center 9838 is at 8.556272 -0.415034 -3.820300 ESP Fit Center 9839 is at 8.327127 -0.066635 -3.820300 ESP Fit Center 9840 is at 8.023812 0.219527 -3.820300 ESP Fit Center 9841 is at 7.662680 0.428027 -3.820300 ESP Fit Center 9842 is at 7.263198 0.547624 -3.820300 ESP Fit Center 9843 is at 6.846904 0.571870 -3.820300 ESP Fit Center 9844 is at 8.023812 -2.661658 -3.820300 ESP Fit Center 9845 is at 8.327127 -2.375496 -3.820300 ESP Fit Center 9846 is at 8.556272 -2.027097 -3.820300 ESP Fit Center 9847 is at 8.698894 -1.635246 -3.820300 ESP Fit Center 9848 is at 8.478681 -1.221065 -4.147619 ESP Fit Center 9849 is at 8.422043 -0.808991 -4.147619 ESP Fit Center 9850 is at 8.256329 -0.427479 -4.147619 ESP Fit Center 9851 is at 7.993829 -0.104823 -4.147619 ESP Fit Center 9852 is at 7.654011 0.135047 -4.147619 ESP Fit Center 9853 is at 7.262079 0.274339 -4.147619 ESP Fit Center 9854 is at 6.847101 0.302725 -4.147619 ESP Fit Center 9855 is at 7.993829 -2.337308 -4.147619 ESP Fit Center 9856 is at 8.256329 -2.014652 -4.147619 ESP Fit Center 9857 is at 8.422043 -1.633140 -4.147619 ESP Fit Center 9858 is at 8.151362 -1.221065 -4.416243 ESP Fit Center 9859 is at 8.078992 -0.810630 -4.416243 ESP Fit Center 9860 is at 7.870608 -0.449700 -4.416243 ESP Fit Center 9861 is at 7.551347 -0.181808 -4.416243 ESP Fit Center 9862 is at 7.159714 -0.039265 -4.416243 ESP Fit Center 9863 is at 7.551347 -2.260323 -4.416243 ESP Fit Center 9864 is at 7.870608 -1.992431 -4.416243 ESP Fit Center 9865 is at 8.078992 -1.631500 -4.416243 ESP Fit Center 9866 is at 7.777927 -1.221065 -4.615848 ESP Fit Center 9867 is at 7.667184 -0.807767 -4.615848 ESP Fit Center 9868 is at 7.364629 -0.505212 -4.615848 ESP Fit Center 9869 is at 6.951331 -0.394469 -4.615848 ESP Fit Center 9870 is at 7.364629 -1.936919 -4.615848 ESP Fit Center 9871 is at 7.667184 -1.634364 -4.615848 ESP Fit Center 9872 is at 7.372726 -1.221065 -4.738765 ESP Fit Center 9873 is at 7.162028 -0.856127 -4.738765 ESP Fit Center 9874 is at 6.068906 1.209370 -2.203534 ESP Fit Center 9875 is at 5.671490 1.329925 -2.203534 ESP Fit Center 9876 is at 5.258192 1.370631 -2.203534 ESP Fit Center 9877 is at 3.139696 -0.747865 -2.203534 ESP Fit Center 9878 is at 3.180402 -1.161163 -2.203534 ESP Fit Center 9879 is at 6.155489 1.216940 -2.624929 ESP Fit Center 9880 is at 5.767432 1.351248 -2.624929 ESP Fit Center 9881 is at 5.360969 1.409689 -2.624929 ESP Fit Center 9882 is at 4.950792 1.390149 -2.624929 ESP Fit Center 9883 is at 3.338308 0.241904 -2.624929 ESP Fit Center 9884 is at 3.185687 -0.139323 -2.624929 ESP Fit Center 9885 is at 3.107973 -0.542544 -2.624929 ESP Fit Center 9886 is at 3.107973 -0.953186 -2.624929 ESP Fit Center 9887 is at 3.185687 -1.356407 -2.624929 ESP Fit Center 9888 is at 6.068906 1.209370 -3.046325 ESP Fit Center 9889 is at 5.671490 1.329925 -3.046325 ESP Fit Center 9890 is at 5.258192 1.370631 -3.046325 ESP Fit Center 9891 is at 4.844894 1.329925 -3.046325 ESP Fit Center 9892 is at 4.447479 1.209370 -3.046325 ESP Fit Center 9893 is at 4.081219 1.013600 -3.046325 ESP Fit Center 9894 is at 3.760189 0.750138 -3.046325 ESP Fit Center 9895 is at 3.496727 0.429108 -3.046325 ESP Fit Center 9896 is at 3.300957 0.062848 -3.046325 ESP Fit Center 9897 is at 3.180402 -0.334567 -3.046325 ESP Fit Center 9898 is at 3.139696 -0.747865 -3.046325 ESP Fit Center 9899 is at 3.180402 -1.161163 -3.046325 ESP Fit Center 9900 is at 3.300957 -1.558578 -3.046325 ESP Fit Center 9901 is at 6.255982 0.980358 -3.451526 ESP Fit Center 9902 is at 5.874860 1.150044 -3.451526 ESP Fit Center 9903 is at 5.466787 1.236783 -3.451526 ESP Fit Center 9904 is at 5.049597 1.236783 -3.451526 ESP Fit Center 9905 is at 4.641524 1.150044 -3.451526 ESP Fit Center 9906 is at 4.260402 0.980358 -3.451526 ESP Fit Center 9907 is at 3.922889 0.735140 -3.451526 ESP Fit Center 9908 is at 3.643734 0.425107 -3.451526 ESP Fit Center 9909 is at 3.435139 0.063810 -3.451526 ESP Fit Center 9910 is at 3.306221 -0.332961 -3.451526 ESP Fit Center 9911 is at 3.262612 -0.747865 -3.451526 ESP Fit Center 9912 is at 3.306221 -1.162769 -3.451526 ESP Fit Center 9913 is at 3.435139 -1.559540 -3.451526 ESP Fit Center 9914 is at 6.330674 0.692728 -3.824961 ESP Fit Center 9915 is at 5.969541 0.901228 -3.824961 ESP Fit Center 9916 is at 5.570060 1.020825 -3.824961 ESP Fit Center 9917 is at 5.153766 1.045071 -3.824961 ESP Fit Center 9918 is at 4.743101 0.972660 -3.824961 ESP Fit Center 9919 is at 4.360205 0.807494 -3.824961 ESP Fit Center 9920 is at 4.025720 0.558479 -3.824961 ESP Fit Center 9921 is at 3.757678 0.239039 -3.824961 ESP Fit Center 9922 is at 3.570528 -0.133606 -3.824961 ESP Fit Center 9923 is at 3.474362 -0.539365 -3.824961 ESP Fit Center 9924 is at 3.474362 -0.956365 -3.824961 ESP Fit Center 9925 is at 3.570528 -1.362124 -3.824961 ESP Fit Center 9926 is at 5.960873 0.608247 -4.152280 ESP Fit Center 9927 is at 5.568941 0.747540 -4.152280 ESP Fit Center 9928 is at 5.153962 0.775925 -4.152280 ESP Fit Center 9929 is at 4.746714 0.691298 -4.152280 ESP Fit Center 9930 is at 4.377399 0.499935 -4.152280 ESP Fit Center 9931 is at 4.073409 0.216028 -4.152280 ESP Fit Center 9932 is at 3.857289 -0.139367 -4.152280 ESP Fit Center 9933 is at 3.745067 -0.539891 -4.152280 ESP Fit Center 9934 is at 3.745067 -0.955839 -4.152280 ESP Fit Center 9935 is at 3.857289 -1.356363 -4.152280 ESP Fit Center 9936 is at 5.858208 0.291393 -4.420904 ESP Fit Center 9937 is at 5.466576 0.433936 -4.420904 ESP Fit Center 9938 is at 5.049809 0.433936 -4.420904 ESP Fit Center 9939 is at 4.658176 0.291393 -4.420904 ESP Fit Center 9940 is at 4.338915 0.023501 -4.420904 ESP Fit Center 9941 is at 4.130531 -0.337430 -4.420904 ESP Fit Center 9942 is at 4.058161 -0.747865 -4.420904 ESP Fit Center 9943 is at 4.130531 -1.158300 -4.420904 ESP Fit Center 9944 is at 5.671490 -0.032012 -4.620509 ESP Fit Center 9945 is at 5.258192 0.078731 -4.620509 ESP Fit Center 9946 is at 4.844894 -0.032012 -4.620509 ESP Fit Center 9947 is at 4.542339 -0.334567 -4.620509 ESP Fit Center 9948 is at 4.431596 -0.747865 -4.620509 ESP Fit Center 9949 is at 4.542339 -1.161163 -4.620509 ESP Fit Center 9950 is at 5.468890 -0.382926 -4.743426 ESP Fit Center 9951 is at 5.047495 -0.382926 -4.743426 ESP Fit Center 9952 is at 4.836797 -0.747865 -4.743426 ESP Fit Center 9953 is at -5.736230 1.448390 4.416223 ESP Fit Center 9954 is at -5.929136 1.782514 4.279105 ESP Fit Center 9955 is at -5.853529 2.216188 4.090730 ESP Fit Center 9956 is at -6.230436 2.020891 4.090730 ESP Fit Center 9957 is at -3.744742 -0.765566 3.575131 ESP Fit Center 9958 is at -3.424639 -0.792273 3.257512 ESP Fit Center 9959 is at -4.896559 3.349952 3.272837 ESP Fit Center 9960 is at -5.235412 3.579699 3.272837 ESP Fit Center 9961 is at -4.535440 3.419981 2.993362 ESP Fit Center 9962 is at -4.850453 3.692942 2.993362 ESP Fit Center 9963 is at -5.211432 3.901353 2.993362 ESP Fit Center 9964 is at -4.502978 3.746808 2.675744 ESP Fit Center 9965 is at -4.837203 3.993999 2.675744 ESP Fit Center 9966 is at -5.208395 4.181150 2.675744 ESP Fit Center 9967 is at -5.605877 4.302877 2.675744 ESP Fit Center 9968 is at -4.556575 4.061920 2.325898 ESP Fit Center 9969 is at -4.912958 4.280312 2.325898 ESP Fit Center 9970 is at -5.299118 4.440265 2.325898 ESP Fit Center 9971 is at -5.705545 4.537839 2.325898 ESP Fit Center 9972 is at -5.407245 4.641844 1.950342 ESP Fit Center 9973 is at -5.813064 4.716803 1.950342 ESP Fit Center 9974 is at -6.225472 4.731875 1.950342 ESP Fit Center 9975 is at -8.881387 1.292350 1.950342 ESP Fit Center 9976 is at -6.019724 4.842441 1.556071 ESP Fit Center 9977 is at -6.429259 4.828139 1.556071 ESP Fit Center 9978 is at -6.832818 4.756981 1.556071 ESP Fit Center 9979 is at -9.052330 1.702085 1.556071 ESP Fit Center 9980 is at -8.995299 1.296289 1.556071 ESP Fit Center 9981 is at -6.435087 4.883588 1.150430 ESP Fit Center 9982 is at -6.846306 4.811079 1.150430 ESP Fit Center 9983 is at -7.243432 4.682045 1.150430 ESP Fit Center 9984 is at -9.049834 2.529259 1.150430 ESP Fit Center 9985 is at -9.107948 2.115759 1.150430 ESP Fit Center 9986 is at -9.107948 1.698196 1.150430 ESP Fit Center 9987 is at -9.049834 1.284697 1.150430 ESP Fit Center 9988 is at -6.435087 4.883588 0.740976 ESP Fit Center 9989 is at -6.846306 4.811079 0.740976 ESP Fit Center 9990 is at -7.243432 4.682045 0.740976 ESP Fit Center 9991 is at -7.618736 4.498997 0.740976 ESP Fit Center 9992 is at -7.964911 4.265499 0.740976 ESP Fit Center 9993 is at -8.275221 3.986095 0.740976 ESP Fit Center 9994 is at -8.543625 3.666223 0.740976 ESP Fit Center 9995 is at -8.764900 3.312109 0.740976 ESP Fit Center 9996 is at -8.934738 2.930646 0.740976 ESP Fit Center 9997 is at -9.049834 2.529259 0.740976 ESP Fit Center 9998 is at -9.107948 2.115759 0.740976 ESP Fit Center 9999 is at -6.832818 4.756981 0.335335 ESP Fit Center **** is at -7.222546 4.630351 0.335335 ESP Fit Center **** is at -7.590859 4.450713 0.335335 ESP Fit Center **** is at -7.930585 4.221564 0.335335 ESP Fit Center **** is at -8.235115 3.947365 0.335335 ESP Fit Center **** is at -8.498519 3.633451 0.335335 ESP Fit Center **** is at -8.715672 3.285934 0.335335 ESP Fit Center **** is at -8.882347 2.911577 0.335335 ESP Fit Center **** is at -6.635680 4.686739 -0.058936 ESP Fit Center **** is at -7.034945 4.582357 -0.058936 ESP Fit Center **** is at -7.414757 4.420955 -0.058936 ESP Fit Center **** is at -7.767021 4.205971 -0.058936 ESP Fit Center **** is at -8.084229 3.941989 -0.058936 ESP Fit Center **** is at -8.359621 3.634633 -0.058936 ESP Fit Center **** is at -8.587327 3.290456 -0.058936 ESP Fit Center **** is at -6.945347 4.440265 -0.434492 ESP Fit Center **** is at -7.331507 4.280312 -0.434492 ESP Fit Center **** is at -7.687890 4.061920 -0.434492 ESP Fit Center **** is at -8.005721 3.790467 -0.434492 ESP Fit Center **** is at -8.277175 3.472635 -0.434492 ESP Fit Center **** is at -6.839915 4.250456 -0.784338 ESP Fit Center **** is at -7.225641 4.095458 -0.784338 ESP Fit Center **** is at -7.579625 3.877502 -0.784338 ESP Fit Center **** is at -7.891682 3.602857 -0.784338 ESP Fit Center **** is at -6.839331 3.978900 -1.101956 ESP Fit Center **** is at -7.218486 3.805745 -1.101956 ESP Fit Center **** is at -7.558020 3.563965 -1.101956 ESP Fit Center **** is at -6.428528 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4.918634 ESP Fit Center **** is at -6.523839 -0.203834 4.918634 ESP Fit Center **** is at -6.315180 -0.565242 4.918634 ESP Fit Center **** is at -5.897862 -0.565242 4.918634 ESP Fit Center **** is at -5.281206 -0.203834 4.825512 ESP Fit Center **** is at -5.391777 0.208823 4.825512 ESP Fit Center **** is at -5.693864 0.510909 4.825512 ESP Fit Center **** is at -6.106521 0.621481 4.825512 ESP Fit Center **** is at -6.519178 0.510909 4.825512 ESP Fit Center **** is at -6.821264 0.208823 4.825512 ESP Fit Center **** is at -6.931835 -0.203834 4.825512 ESP Fit Center **** is at -6.821264 -0.616491 4.825512 ESP Fit Center **** is at -6.519178 -0.918577 4.825512 ESP Fit Center **** is at -6.106521 -1.029148 4.825512 ESP Fit Center **** is at -5.693864 -0.918577 4.825512 ESP Fit Center **** is at -5.391777 -0.616491 4.825512 ESP Fit Center **** is at -4.891646 -0.203834 4.672621 ESP Fit Center **** is at -4.964912 0.211678 4.672621 ESP Fit Center **** is at -5.175873 0.577072 4.672621 ESP Fit 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ESP Fit Center **** is at 4.490394 3.379638 2.199321 ESP Fit Center **** is at 4.332545 3.760718 2.199321 ESP Fit Center **** is at 4.081444 4.087959 2.199321 ESP Fit Center **** is at 3.754203 4.339060 2.199321 ESP Fit Center **** is at 3.373123 4.496909 2.199321 ESP Fit Center **** is at 2.964174 4.550748 2.199321 ESP Fit Center **** is at 2.555225 4.496909 2.199321 ESP Fit Center **** is at 2.174145 4.339060 2.199321 ESP Fit Center **** is at 1.846904 4.087959 2.199321 ESP Fit Center **** is at 1.595803 3.760718 2.199321 ESP Fit Center **** is at 1.437955 3.379638 2.199321 ESP Fit Center **** is at 4.850439 3.385887 1.986915 ESP Fit Center **** is at 4.717084 3.781671 1.986915 ESP Fit Center **** is at 4.501764 4.139535 1.986915 ESP Fit Center **** is at 4.214549 4.442744 1.986915 ESP Fit Center **** is at 3.868868 4.677122 1.986915 ESP Fit Center **** is at 3.480884 4.831709 1.986915 ESP Fit Center **** is at 3.068739 4.899277 1.986915 ESP Fit Center **** is at 2.651705 4.876666 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4.157592 1.733707 ESP Fit Center **** is at 0.861806 3.785151 1.733707 ESP Fit Center **** is at 5.474401 3.389572 1.443387 ESP Fit Center **** is at 5.371219 3.797029 1.443387 ESP Fit Center **** is at 5.202379 4.181945 1.443387 ESP Fit Center **** is at 4.972487 4.533821 1.443387 ESP Fit Center **** is at 4.687813 4.843060 1.443387 ESP Fit Center **** is at 4.356122 5.101225 1.443387 ESP Fit Center **** is at 3.986463 5.301274 1.443387 ESP Fit Center **** is at 3.588919 5.437751 1.443387 ESP Fit Center **** is at 3.174333 5.506933 1.443387 ESP Fit Center **** is at 2.754015 5.506933 1.443387 ESP Fit Center **** is at 2.339429 5.437751 1.443387 ESP Fit Center **** is at 1.941885 5.301274 1.443387 ESP Fit Center **** is at 1.572226 5.101225 1.443387 ESP Fit Center **** is at 1.240535 4.843060 1.443387 ESP Fit Center **** is at 0.955862 4.533821 1.443387 ESP Fit Center **** is at 0.725969 4.181945 1.443387 ESP Fit Center **** is at 5.731066 3.387731 1.120190 ESP Fit Center **** is at 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is at 5.536447 4.534923 0.768829 ESP Fit Center **** is at 5.299492 4.870611 0.768829 ESP Fit Center **** is at 5.019035 5.170908 0.768829 ESP Fit Center **** is at 4.700299 5.430218 0.768829 ESP Fit Center **** is at 4.349223 5.643712 0.768829 ESP Fit Center **** is at 3.972346 5.807413 0.768829 ESP Fit Center **** is at 3.576689 5.918271 0.768829 ESP Fit Center **** is at 3.169621 5.974221 0.768829 ESP Fit Center **** is at 2.758727 5.974221 0.768829 ESP Fit Center **** is at 2.351660 5.918271 0.768829 ESP Fit Center **** is at 1.956002 5.807413 0.768829 ESP Fit Center **** is at 1.579125 5.643712 0.768829 ESP Fit Center **** is at 1.228049 5.430218 0.768829 ESP Fit Center **** is at 0.909313 5.170908 0.768829 ESP Fit Center **** is at 0.628856 4.870611 0.768829 ESP Fit Center **** is at 6.116032 3.385639 0.394427 ESP Fit Center **** is at 6.034906 3.793489 0.394427 ESP Fit Center **** is at 5.901238 4.187261 0.394427 ESP Fit Center **** is at 5.717317 4.560217 0.394427 ESP Fit Center **** is at 5.486288 4.905975 0.394427 ESP Fit Center **** is at 5.212106 5.218621 0.394427 ESP Fit Center **** is at 4.899460 5.492803 0.394427 ESP Fit Center **** is at 4.553702 5.723832 0.394427 ESP Fit Center **** is at 4.180746 5.907753 0.394427 ESP Fit Center **** is at 3.786974 6.041421 0.394427 ESP Fit Center **** is at 3.379124 6.122547 0.394427 ESP Fit Center **** is at 2.964174 6.149744 0.394427 ESP Fit Center **** is at 2.549224 6.122547 0.394427 ESP Fit Center **** is at 2.141374 6.041421 0.394427 ESP Fit Center **** is at 1.747602 5.907753 0.394427 ESP Fit Center **** is at 1.374646 5.723832 0.394427 ESP Fit Center **** is at 1.028888 5.492803 0.394427 ESP Fit Center **** is at 0.716243 5.218621 0.394427 ESP Fit Center **** is at 6.239345 3.384439 0.002443 ESP Fit Center **** is at 6.161663 3.791665 0.002443 ESP Fit Center **** is at 6.033554 4.185943 0.002443 ESP Fit Center **** is at 5.857040 4.561055 0.002443 ESP Fit Center **** is at 5.634903 4.911087 0.002443 ESP Fit Center **** is at 5.370647 5.230517 0.002443 ESP Fit Center **** is at 5.068440 5.514309 0.002443 ESP Fit Center **** is at 4.733047 5.757986 0.002443 ESP Fit Center **** is at 4.369758 5.957706 0.002443 ESP Fit Center **** is at 3.984302 6.110319 0.002443 ESP Fit Center **** is at 3.582758 6.213418 0.002443 ESP Fit Center **** is at 3.171458 6.265377 0.002443 ESP Fit Center **** is at 2.756890 6.265377 0.002443 ESP Fit Center **** is at 2.345590 6.213418 0.002443 ESP Fit Center **** is at 1.944047 6.110319 0.002443 ESP Fit Center **** is at 1.558591 5.957706 0.002443 ESP Fit Center **** is at 1.195302 5.757986 0.002443 ESP Fit Center **** is at 0.859909 5.514309 0.002443 ESP Fit Center **** is at 0.557701 5.230517 0.002443 ESP Fit Center **** is at 6.313802 3.385463 -0.401405 ESP Fit Center **** is at 6.237443 3.793949 -0.401405 ESP Fit Center **** is at 6.111464 4.189956 -0.401405 ESP Fit Center **** is at 5.937775 4.567479 -0.401405 ESP Fit Center **** is at 5.719010 4.920797 -0.401405 ESP Fit Center **** is at 5.458485 5.244553 -0.401405 ESP Fit Center **** is at 5.160148 5.533840 -0.401405 ESP Fit Center **** is at 4.828522 5.784272 -0.401405 ESP Fit Center **** is at 4.468635 5.992053 -0.401405 ESP Fit Center **** is at 4.085941 6.154033 -0.401405 ESP Fit Center **** is at 3.686243 6.267757 -0.401405 ESP Fit Center **** is at 3.275599 6.331501 -0.401405 ESP Fit Center **** is at 2.860234 6.344298 -0.401405 ESP Fit Center **** is at 2.446445 6.305955 -0.401405 ESP Fit Center **** is at 2.040504 6.217053 -0.401405 ESP Fit Center **** is at 1.648565 6.078939 -0.401405 ESP Fit Center **** is at 1.276569 5.893707 -0.401405 ESP Fit Center **** is at 0.930156 5.664165 -0.401405 ESP Fit Center **** is at 0.614576 5.393793 -0.401405 ESP Fit Center **** is at 6.364174 2.970689 -0.811230 ESP Fit Center **** is at 6.339384 3.380514 -0.811230 ESP Fit Center **** is at 6.265376 3.784362 -0.811230 ESP Fit Center **** is at 6.143229 4.176346 -0.811230 ESP Fit Center **** is at 5.974725 4.550748 -0.811230 ESP Fit Center **** is at 5.762319 4.902109 -0.811230 ESP Fit Center **** is at 5.509111 5.225306 -0.811230 ESP Fit Center **** is at 5.218791 5.515626 -0.811230 ESP Fit Center **** is at 4.895594 5.768834 -0.811230 ESP Fit Center **** is at 4.544233 5.981239 -0.811230 ESP Fit Center **** is at 4.169831 6.149744 -0.811230 ESP Fit Center **** is at 3.777847 6.271891 -0.811230 ESP Fit Center **** is at 3.373999 6.345899 -0.811230 ESP Fit Center **** is at 2.964174 6.370689 -0.811230 ESP Fit Center **** is at 2.554349 6.345899 -0.811230 ESP Fit Center **** is at 2.150501 6.271891 -0.811230 ESP Fit Center **** is at 1.758517 6.149744 -0.811230 ESP Fit Center **** is at 1.384115 5.981239 -0.811230 ESP Fit Center **** is at 1.032754 5.768834 -0.811230 ESP Fit Center **** is at 0.709557 5.515626 -0.811230 ESP Fit Center **** is at 6.339384 2.970689 -1.221055 ESP Fit Center **** is at 6.313802 3.385463 -1.221055 ESP Fit Center **** is at 6.237443 3.793949 -1.221055 ESP Fit Center **** is at 6.111464 4.189956 -1.221055 ESP Fit Center **** is at 5.937775 4.567479 -1.221055 ESP Fit Center **** is at 5.719010 4.920797 -1.221055 ESP Fit Center **** is at 5.458485 5.244553 -1.221055 ESP Fit Center **** is at 5.160148 5.533840 -1.221055 ESP Fit Center **** is at 4.828522 5.784272 -1.221055 ESP Fit Center **** is at 4.468635 5.992053 -1.221055 ESP Fit Center **** is at 4.085941 6.154033 -1.221055 ESP Fit Center **** is at 3.686243 6.267757 -1.221055 ESP Fit Center **** is at 3.275599 6.331501 -1.221055 ESP Fit Center **** is at 2.860234 6.344298 -1.221055 ESP Fit Center **** is at 2.446445 6.305955 -1.221055 ESP Fit Center **** is at 2.040504 6.217053 -1.221055 ESP Fit Center **** is at 1.648565 6.078939 -1.221055 ESP Fit Center **** is at 1.276569 5.893707 -1.221055 ESP Fit Center **** is at 0.930156 5.664165 -1.221055 ESP Fit Center **** is at 6.313802 2.555915 -1.221055 ESP Fit Center **** is at 6.265376 2.970689 -1.624903 ESP Fit Center **** is at 6.239345 3.384439 -1.624903 ESP Fit Center **** is at 6.161663 3.791665 -1.624903 ESP Fit Center **** is at 6.033554 4.185943 -1.624903 ESP Fit Center **** is at 5.857040 4.561055 -1.624903 ESP Fit Center **** is at 5.634903 4.911087 -1.624903 ESP Fit Center **** is at 5.370647 5.230517 -1.624903 ESP Fit Center **** is at 5.068440 5.514309 -1.624903 ESP Fit Center **** is at 4.733047 5.757986 -1.624903 ESP Fit Center **** is at 4.369758 5.957706 -1.624903 ESP Fit Center **** is at 3.984302 6.110319 -1.624903 ESP Fit Center **** is at 3.582758 6.213418 -1.624903 ESP Fit Center **** is at 3.171458 6.265377 -1.624903 ESP Fit Center **** is at 2.756890 6.265377 -1.624903 ESP Fit Center **** is at 2.345590 6.213418 -1.624903 ESP Fit Center **** is at 1.944047 6.110319 -1.624903 ESP Fit Center **** is at 1.558591 5.957706 -1.624903 ESP Fit Center **** is at 1.195302 5.757986 -1.624903 ESP Fit Center **** is at 6.239345 2.556939 -1.624903 ESP Fit Center **** is at 6.143229 2.970689 -2.016887 ESP Fit Center **** is at 6.116032 3.385639 -2.016887 ESP Fit Center **** is at 6.034906 3.793489 -2.016887 ESP Fit Center **** is at 5.901238 4.187261 -2.016887 ESP Fit Center **** is at 5.717317 4.560217 -2.016887 ESP Fit Center **** is at 5.486288 4.905975 -2.016887 ESP Fit Center **** is at 5.212106 5.218621 -2.016887 ESP Fit Center **** is at 4.899460 5.492803 -2.016887 ESP Fit Center **** is at 4.553702 5.723832 -2.016887 ESP Fit Center **** is at 4.180746 5.907753 -2.016887 ESP Fit Center **** is at 3.786974 6.041421 -2.016887 ESP Fit Center **** is at 3.379124 6.122547 -2.016887 ESP Fit Center **** is at 2.964174 6.149744 -2.016887 ESP Fit Center **** is at 2.549224 6.122547 -2.016887 ESP Fit Center **** is at 2.141374 6.041421 -2.016887 ESP Fit Center **** is at 1.747602 5.907753 -2.016887 ESP Fit Center **** is at 1.374646 5.723832 -2.016887 ESP Fit Center **** is at 5.901238 1.754117 -2.016887 ESP Fit Center **** is at 6.034906 2.147889 -2.016887 ESP Fit Center **** is at 6.116032 2.555739 -2.016887 ESP Fit Center **** is at 5.974725 2.970689 -2.391289 ESP Fit Center **** is at 5.946684 3.380626 -2.391289 ESP Fit Center **** is at 5.863085 3.782926 -2.391289 ESP Fit Center **** is at 5.725485 4.170096 -2.391289 ESP Fit Center **** is at 5.536447 4.534923 -2.391289 ESP Fit Center **** is at 5.299492 4.870611 -2.391289 ESP Fit Center **** is at 5.019035 5.170908 -2.391289 ESP Fit Center **** is at 4.700299 5.430218 -2.391289 ESP Fit Center **** is at 4.349223 5.643712 -2.391289 ESP Fit Center **** is at 3.972346 5.807413 -2.391289 ESP Fit Center **** is at 3.576689 5.918271 -2.391289 ESP Fit Center **** is at 3.169621 5.974221 -2.391289 ESP Fit Center **** is at 2.758727 5.974221 -2.391289 ESP Fit Center **** is at 2.351660 5.918271 -2.391289 ESP Fit Center **** is at 1.956002 5.807413 -2.391289 ESP Fit Center **** is at 1.579125 5.643712 -2.391289 ESP Fit Center **** is at 5.725485 1.771282 -2.391289 ESP Fit Center **** is at 5.863085 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Center **** is at 2.445167 -0.868986 -2.150312 ESP Fit Center **** is at 2.755407 -1.158729 -2.150312 ESP Fit Center **** is at 2.531185 -0.294060 -2.338688 ESP Fit Center **** is at 2.738730 -0.653538 -2.338688 ESP Fit Center **** is at 2.200478 -0.007275 4.935448 ESP Fit Center **** is at 2.617796 -0.007275 4.904174 ESP Fit Center **** is at 2.409137 0.354133 4.904174 ESP Fit Center **** is at 1.991819 0.354133 4.904174 ESP Fit Center **** is at 1.783160 -0.007275 4.904174 ESP Fit Center **** is at 1.991819 -0.368683 4.904174 ESP Fit Center **** is at 2.409137 -0.368683 4.904174 ESP Fit Center **** is at 3.025792 -0.007275 4.811052 ESP Fit Center **** is at 2.915221 0.405382 4.811052 ESP Fit Center **** is at 2.613135 0.707468 4.811052 ESP Fit Center **** is at 2.200478 0.818039 4.811052 ESP Fit Center **** is at 1.787821 0.707468 4.811052 ESP Fit Center **** is at 1.485735 0.405382 4.811052 ESP Fit Center **** is at 1.375163 -0.007275 4.811052 ESP Fit Center **** is at 1.485735 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**** is at 2.411439 -1.203693 4.658161 ESP Fit Center **** is at 2.807915 -1.059387 4.658161 ESP Fit Center **** is at 3.131126 -0.788181 4.658161 ESP Fit Center **** is at 3.342087 -0.422787 4.658161 ESP Fit Center **** is at 3.724029 0.400959 4.448916 ESP Fit Center **** is at 3.566457 0.781373 4.448916 ESP Fit Center **** is at 3.315795 1.108042 4.448916 ESP Fit Center **** is at 2.989126 1.358704 4.448916 ESP Fit Center **** is at 2.608712 1.516276 4.448916 ESP Fit Center **** is at 2.200478 1.570021 4.448916 ESP Fit Center **** is at 1.792244 1.516276 4.448916 ESP Fit Center **** is at 1.411830 1.358704 4.448916 ESP Fit Center **** is at 1.085161 1.108042 4.448916 ESP Fit Center **** is at 0.834499 0.781373 4.448916 ESP Fit Center **** is at 0.676927 0.400959 4.448916 ESP Fit Center **** is at 0.623182 -0.007275 4.448916 ESP Fit Center **** is at 0.676927 -0.415509 4.448916 ESP Fit Center **** is at 0.834499 -0.795923 4.448916 ESP Fit Center **** is at 1.085161 -1.122592 4.448916 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**** is at 0.479707 1.345954 3.881219 ESP Fit Center **** is at 0.254703 0.995842 3.881219 ESP Fit Center **** is at 0.100025 0.609474 3.881219 ESP Fit Center **** is at 0.021262 0.200815 3.881219 ESP Fit Center **** is at 0.021262 -0.215365 3.881219 ESP Fit Center **** is at 0.100025 -0.624024 3.881219 ESP Fit Center **** is at 0.254703 -1.010392 3.881219 ESP Fit Center **** is at 0.479707 -1.360504 3.881219 ESP Fit Center **** is at 0.766904 -1.661708 3.881219 ESP Fit Center **** is at 1.105914 -1.903116 3.881219 ESP Fit Center **** is at 1.484484 -2.076003 3.881219 ESP Fit Center **** is at 1.888933 -2.174121 3.881219 ESP Fit Center **** is at 2.304641 -2.193924 3.881219 ESP Fit Center **** is at 2.716584 -2.134695 3.881219 ESP Fit Center **** is at 3.471856 2.057573 3.535448 ESP Fit Center **** is at 3.104607 2.242736 3.535448 ESP Fit Center **** is at 2.711348 2.363170 3.535448 ESP Fit Center **** is at 2.303392 2.415411 3.535448 ESP Fit Center **** is at 1.892476 2.397956 3.535448 ESP Fit Center **** is at 1.490420 2.311306 3.535448 ESP Fit Center **** is at 1.108792 2.157955 3.535448 ESP Fit Center **** is at 0.758569 1.942314 3.535448 ESP Fit Center **** is at 0.449827 1.670588 3.535448 ESP Fit Center **** is at 0.191449 1.350592 3.535448 ESP Fit Center **** is at -0.009134 0.991532 3.535448 ESP Fit Center **** is at -0.146150 0.603739 3.535448 ESP Fit Center **** is at -0.215658 0.198368 3.535448 ESP Fit Center **** is at -0.215658 -0.212918 3.535448 ESP Fit Center **** is at -0.146150 -0.618289 3.535448 ESP Fit Center **** is at -0.009134 -1.006082 3.535448 ESP Fit Center **** is at 0.191449 -1.365142 3.535448 ESP Fit Center **** is at 0.449827 -1.685138 3.535448 ESP Fit Center **** is at 0.758569 -1.956864 3.535448 ESP Fit Center **** is at 1.108792 -2.172505 3.535448 ESP Fit Center **** is at 1.490420 -2.325856 3.535448 ESP Fit Center **** is at 1.892476 -2.412506 3.535448 ESP Fit Center **** is at 2.303392 -2.429961 3.535448 ESP Fit Center **** is at 3.383780 2.315086 3.158403 ESP Fit Center **** is at 3.005914 2.471603 3.158403 ESP Fit Center **** is at 2.608216 2.567082 3.158403 ESP Fit Center **** is at 2.200478 2.599171 3.158403 ESP Fit Center **** is at 1.792740 2.567082 3.158403 ESP Fit Center **** is at 1.395042 2.471603 3.158403 ESP Fit Center **** is at 1.017176 2.315086 3.158403 ESP Fit Center **** is at 0.668447 2.101384 3.158403 ESP Fit Center **** is at 0.357442 1.835761 3.158403 ESP Fit Center **** is at 0.091818 1.524756 3.158403 ESP Fit Center **** is at -0.121883 1.176027 3.158403 ESP Fit Center **** is at 0.091818 -1.539306 3.158403 ESP Fit Center **** is at 0.357442 -1.850311 3.158403 ESP Fit Center **** is at 0.668447 -2.115935 3.158403 ESP Fit Center **** is at 1.017176 -2.329636 3.158403 ESP Fit Center **** is at 1.395042 -2.486153 3.158403 ESP Fit Center **** is at 1.792740 -2.581632 3.158403 ESP Fit Center **** is at 2.200478 -2.613722 3.158403 ESP Fit Center **** is at 1.477132 2.624942 2.758506 ESP Fit Center **** is at 1.083803 2.483676 2.758506 ESP Fit Center **** is at 0.384273 -2.045215 2.758506 ESP Fit Center **** is at 0.716648 -2.298573 2.758506 ESP Fit Center **** is at 1.083803 -2.498226 2.758506 ESP Fit Center **** is at 1.477132 -2.639492 2.758506 ESP Fit Center **** is at 1.887415 -2.719062 2.758506 ESP Fit Center **** is at 0.804393 -2.425366 2.344692 ESP Fit Center **** is at 1.180383 -2.606433 2.344692 ESP Fit Center **** is at 1.579162 -2.729440 2.344692 ESP Fit Center **** is at 1.991819 -2.791638 2.344692 ESP Fit Center **** is at 1.180383 -2.606433 1.926204 ESP Fit Center **** is at 1.579162 -2.729440 1.926204 ESP Fit Center **** is at 1.991819 -2.791638 1.926204 ESP Fit Center **** is at 1.477132 -2.639492 1.512389 ESP Fit Center **** is at 1.887415 -2.719062 1.512389 ESP Fit Center **** is at 1.395042 -2.486153 1.112493 ESP Fit Center **** is at 5.001456 -0.448887 4.739846 ESP Fit Center **** is at 5.423334 -0.448887 4.714327 ESP Fit Center **** is at 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ESP Fit Center **** is at 3.851324 0.701244 4.338942 ESP Fit Center **** is at 6.151587 -1.599019 4.338942 ESP Fit Center **** is at 6.410073 -1.262153 4.338942 ESP Fit Center **** is at 6.572564 -0.869865 4.338942 ESP Fit Center **** is at 6.331839 -1.926428 4.120289 ESP Fit Center **** is at 6.609965 -1.617538 4.120289 ESP Fit Center **** is at 6.817791 -1.257572 4.120289 ESP Fit Center **** is at 6.946235 -0.862263 4.120289 ESP Fit Center **** is at 6.749281 -1.975917 3.859634 ESP Fit Center **** is at 6.993855 -1.639290 3.859634 ESP Fit Center **** is at 7.174391 -1.264404 3.859634 ESP Fit Center **** is at 7.285087 -0.863305 3.859634 ESP Fit Center **** is at 6.816246 -2.338285 3.560775 ESP Fit Center **** is at 7.095826 -2.022705 3.560775 ESP Fit Center **** is at 7.321162 -1.666363 3.560775 ESP Fit Center **** is at 7.486420 -1.278490 3.560775 ESP Fit Center **** is at 7.587318 -0.869131 3.560775 ESP Fit Center **** is at 7.881899 -0.448887 3.228073 ESP Fit Center **** is at 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ESP Fit Center **** is at 5.068838 -2.420486 4.480156 ESP Fit Center **** is at 5.370924 -2.118400 4.480156 ESP Fit Center **** is at 3.514572 -1.290231 4.327265 ESP Fit Center **** is at 3.441306 -1.705742 4.327265 ESP Fit Center **** is at 3.514572 -2.121254 4.327265 ESP Fit Center **** is at 3.725532 -2.486649 4.327265 ESP Fit Center **** is at 4.048743 -2.757854 4.327265 ESP Fit Center **** is at 4.445220 -2.902160 4.327265 ESP Fit Center **** is at 4.867141 -2.902160 4.327265 ESP Fit Center **** is at 5.263618 -2.757854 4.327265 ESP Fit Center **** is at 5.586828 -2.486649 4.327265 ESP Fit Center **** is at 5.797789 -2.121254 4.327265 ESP Fit Center **** is at 3.132629 -2.113977 4.118021 ESP Fit Center **** is at 3.290202 -2.494390 4.118021 ESP Fit Center **** is at 3.540863 -2.821059 4.118021 ESP Fit Center **** is at 3.867532 -3.071721 4.118021 ESP Fit Center **** is at 4.247946 -3.229293 4.118021 ESP Fit Center **** is at 4.656180 -3.283038 4.118021 ESP Fit Center **** is at 5.064415 -3.229293 4.118021 ESP Fit Center **** is at 5.444828 -3.071721 4.118021 ESP Fit Center **** is at 5.771497 -2.821059 4.118021 ESP Fit Center **** is at 6.022159 -2.494390 4.118021 ESP Fit Center **** is at 6.179731 -2.113977 4.118021 ESP Fit Center **** is at 2.851390 -2.313847 3.857098 ESP Fit Center **** is at 3.024310 -2.687606 3.857098 ESP Fit Center **** is at 3.273534 -3.015455 3.857098 ESP Fit Center **** is at 3.587409 -3.282062 3.857098 ESP Fit Center **** is at 3.951258 -3.474963 3.857098 ESP Fit Center **** is at 4.348069 -3.585137 3.857098 ESP Fit Center **** is at 4.759287 -3.607433 3.857098 ESP Fit Center **** is at 5.165684 -3.540808 3.857098 ESP Fit Center **** is at 5.548257 -3.388377 3.857098 ESP Fit Center **** is at 5.889117 -3.157268 3.857098 ESP Fit Center **** is at 6.172327 -2.858287 3.857098 ESP Fit Center **** is at 6.384643 -2.505414 3.857098 ESP Fit Center **** is at 2.710406 -2.708859 3.550324 ESP Fit Center **** is at 2.935409 -3.058972 3.550324 ESP Fit Center **** is at 3.222606 -3.360175 3.550324 ESP Fit Center **** is at 3.561616 -3.601583 3.550324 ESP Fit Center **** is at 3.940187 -3.774470 3.550324 ESP Fit Center **** is at 4.344635 -3.872588 3.550324 ESP Fit Center **** is at 4.760343 -3.892391 3.550324 ESP Fit Center **** is at 5.172287 -3.833162 3.550324 ESP Fit Center **** is at 5.565577 -3.697043 3.550324 ESP Fit Center **** is at 5.925999 -3.488953 3.550324 ESP Fit Center **** is at 6.240527 -3.216414 3.550324 ESP Fit Center **** is at 6.497792 -2.889274 3.550324 ESP Fit Center **** is at 6.688497 -2.519359 3.550324 ESP Fit Center **** is at 2.446569 -2.704550 3.204552 ESP Fit Center **** is at 2.647151 -3.063609 3.204552 ESP Fit Center **** is at 2.905530 -3.383605 3.204552 ESP Fit Center **** is at 3.214271 -3.655332 3.204552 ESP Fit Center **** is at 3.564494 -3.870972 3.204552 ESP Fit Center **** is at 3.946123 -4.024323 3.204552 ESP Fit Center **** is at 4.348178 -4.110973 3.204552 ESP Fit Center **** is at 4.759095 -4.128429 3.204552 ESP Fit Center **** is at 5.167050 -4.076188 3.204552 ESP Fit Center **** is at 5.560309 -3.955754 3.204552 ESP Fit Center **** is at 5.927558 -3.770591 3.204552 ESP Fit Center **** is at 6.258231 -3.526026 3.204552 ESP Fit Center **** is at 6.542817 -3.229095 3.204552 ESP Fit Center **** is at 6.773127 -2.888340 3.204552 ESP Fit Center **** is at 2.333819 -2.889044 2.827507 ESP Fit Center **** is at 2.547521 -3.237773 2.827507 ESP Fit Center **** is at 2.813144 -3.548778 2.827507 ESP Fit Center **** is at 3.124149 -3.814402 2.827507 ESP Fit Center **** is at 3.472878 -4.028103 2.827507 ESP Fit Center **** is at 3.850744 -4.184620 2.827507 ESP Fit Center **** is at 4.248442 -4.280099 2.827507 ESP Fit Center **** is at 4.656180 -4.312189 2.827507 ESP Fit Center **** is at 5.063918 -4.280099 2.827507 ESP Fit Center **** is at 5.461617 -4.184620 2.827507 ESP Fit Center **** is at 5.839482 -4.028103 2.827507 ESP Fit Center **** is at 2.309729 -3.100720 2.427611 ESP Fit Center **** is at 2.550171 -3.442556 2.427611 ESP Fit Center **** is at 2.839975 -3.743682 2.427611 ESP Fit Center **** is at 3.172351 -3.997041 2.427611 ESP Fit Center **** is at 3.539505 -4.196693 2.427611 ESP Fit Center **** is at 3.932834 -4.337960 2.427611 ESP Fit Center **** is at 4.343118 -4.417530 2.427611 ESP Fit Center **** is at 4.760739 -4.433537 2.427611 ESP Fit Center **** is at 5.175910 -4.385608 2.427611 ESP Fit Center **** is at 2.140521 -2.917220 2.013797 ESP Fit Center **** is at 2.349181 -3.278628 2.013797 ESP Fit Center **** is at 2.609374 -3.604901 2.013797 ESP Fit Center **** is at 2.915290 -3.888749 2.013797 ESP Fit Center **** is at 3.260095 -4.123833 2.013797 ESP Fit Center **** is at 3.636086 -4.304901 2.013797 ESP Fit Center **** is at 4.034864 -4.427907 2.013797 ESP Fit Center **** is at 4.447521 -4.490105 2.013797 ESP Fit Center **** is at 4.864839 -4.490105 2.013797 ESP Fit Center **** is at 2.140521 -2.917220 1.595308 ESP Fit Center **** is at 2.349181 -3.278628 1.595308 ESP Fit Center **** is at 2.609374 -3.604901 1.595308 ESP Fit Center **** is at 2.915290 -3.888749 1.595308 ESP Fit Center **** is at 3.260095 -4.123833 1.595308 ESP Fit Center **** is at 3.636086 -4.304901 1.595308 ESP Fit Center **** is at 4.034864 -4.427907 1.595308 ESP Fit Center **** is at 4.447521 -4.490105 1.595308 ESP Fit Center **** is at 4.864839 -4.490105 1.595308 ESP Fit Center **** is at 2.124286 -2.726187 1.181494 ESP Fit Center **** is at 2.309729 -3.100720 1.181494 ESP Fit Center **** is at 2.550171 -3.442556 1.181494 ESP Fit Center **** is at 2.839975 -3.743682 1.181494 ESP Fit Center **** is at 3.172351 -3.997041 1.181494 ESP Fit Center **** is at 3.539505 -4.196693 1.181494 ESP Fit Center **** is at 3.932834 -4.337960 1.181494 ESP Fit Center **** is at 4.343118 -4.417530 1.181494 ESP Fit Center **** is at 2.333819 -2.889044 0.781597 ESP Fit Center **** is at 2.547521 -3.237773 0.781597 ESP Fit Center **** is at 2.813144 -3.548778 0.781597 ESP Fit Center **** is at 3.124149 -3.814402 0.781597 ESP Fit Center **** is at 3.472878 -4.028103 0.781597 ESP Fit Center **** is at 3.850744 -4.184620 0.781597 ESP Fit Center **** is at 4.248442 -4.280099 0.781597 ESP Fit Center **** is at 2.446569 -2.704550 0.404552 ESP Fit Center **** is at 2.647151 -3.063609 0.404552 ESP Fit Center **** is at 2.905530 -3.383605 0.404552 ESP Fit Center **** is at 3.214271 -3.655332 0.404552 ESP Fit Center **** is at 5.526387 0.586730 4.861707 ESP Fit Center **** is at 5.943706 0.586730 4.830433 ESP Fit Center **** is at 5.735046 0.948138 4.830433 ESP Fit Center **** is at 5.317728 0.948138 4.830433 ESP Fit Center **** is at 5.109069 0.586730 4.830433 ESP Fit Center **** is at 5.317728 0.225322 4.830433 ESP Fit Center **** is at 5.735046 0.225322 4.830433 ESP Fit Center **** is at 6.351702 0.586730 4.737311 ESP Fit Center **** is at 6.241131 0.999387 4.737311 ESP Fit Center **** is at 5.939045 1.301473 4.737311 ESP Fit Center **** is at 5.526387 1.412045 4.737311 ESP Fit Center **** is at 5.113730 1.301473 4.737311 ESP Fit Center **** is at 4.811644 0.999387 4.737311 ESP Fit Center **** is at 4.701073 0.586730 4.737311 ESP Fit Center **** is at 4.811644 0.174073 4.737311 ESP Fit Center **** is at 5.113730 -0.128013 4.737311 ESP Fit Center **** is at 5.526387 -0.238584 4.737311 ESP Fit Center **** is at 5.939045 -0.128013 4.737311 ESP Fit Center **** is at 6.241131 0.174073 4.737311 ESP Fit Center **** is at 6.741262 0.586730 4.584420 ESP Fit Center **** is at 6.667996 1.002242 4.584420 ESP Fit Center **** is at 6.457035 1.367636 4.584420 ESP Fit Center **** is at 6.133825 1.638842 4.584420 ESP Fit Center **** is at 5.737348 1.783148 4.584420 ESP Fit Center **** is at 5.315427 1.783148 4.584420 ESP Fit Center **** is at 4.918950 1.638842 4.584420 ESP Fit Center **** is at 4.595739 1.367636 4.584420 ESP Fit Center **** is at 4.384779 1.002242 4.584420 ESP Fit Center **** is at 4.311513 0.586730 4.584420 ESP Fit Center **** is at 6.133825 -0.465382 4.584420 ESP Fit Center **** is at 6.457035 -0.194176 4.584420 ESP Fit Center **** is at 6.667996 0.171219 4.584420 ESP Fit Center **** is at 7.103683 0.586730 4.375176 ESP Fit Center **** is at 7.049938 0.994964 4.375176 ESP Fit Center **** is at 6.892366 1.375378 4.375176 ESP Fit Center **** is at 6.641704 1.702047 4.375176 ESP Fit Center **** is at 6.315035 1.952709 4.375176 ESP Fit Center **** is at 5.934622 2.110281 4.375176 ESP Fit Center **** is at 5.526387 2.164026 4.375176 ESP Fit Center **** is at 5.118153 2.110281 4.375176 ESP Fit Center **** is at 4.737739 1.952709 4.375176 ESP Fit Center **** is at 4.411070 1.702047 4.375176 ESP Fit Center **** is at 4.160409 1.375378 4.375176 ESP Fit Center **** is at 4.002836 0.994964 4.375176 ESP Fit Center **** is at 6.641704 -0.528587 4.375176 ESP Fit Center **** is at 6.892366 -0.201918 4.375176 ESP Fit Center **** is at 7.049938 0.178496 4.375176 ESP Fit Center **** is at 7.430871 0.586730 4.114252 ESP Fit Center **** is at 7.386345 0.996138 4.114252 ESP Fit Center **** is at 7.254850 1.386402 4.114252 ESP Fit Center **** is at 7.042534 1.739275 4.114252 ESP Fit Center **** is at 6.759324 2.038255 4.114252 ESP Fit Center **** is at 6.418463 2.269364 4.114252 ESP Fit Center **** is at 6.035891 2.421795 4.114252 ESP Fit Center **** is at 5.629494 2.488421 4.114252 ESP Fit Center **** is at 5.218276 2.466125 4.114252 ESP Fit Center **** is at 4.821465 2.355951 4.114252 ESP Fit Center **** is at 4.457616 2.163050 4.114252 ESP Fit Center **** is at 4.143741 1.896442 4.114252 ESP Fit Center **** is at 3.894517 1.568594 4.114252 ESP Fit Center **** is at 7.042534 -0.565814 4.114252 ESP Fit Center **** is at 7.254850 -0.212942 4.114252 ESP Fit Center **** is at 7.386345 0.177322 4.114252 ESP Fit Center **** is at 7.715515 0.586730 3.807479 ESP Fit Center **** is at 7.675955 1.001025 3.807479 ESP Fit Center **** is at 7.558704 1.400347 3.807479 ESP Fit Center **** is at 7.367999 1.770262 3.807479 ESP Fit Center **** is at 7.110734 2.097401 3.807479 ESP Fit Center **** is at 6.796206 2.369941 3.807479 ESP Fit Center **** is at 6.435784 2.578031 3.807479 ESP Fit Center **** is at 6.042494 2.714150 3.807479 ESP Fit Center **** is at 5.630550 2.773379 3.807479 ESP Fit Center **** is at 5.214842 2.753576 3.807479 ESP Fit Center **** is at 4.810394 2.655458 3.807479 ESP Fit Center **** is at 4.431823 2.482571 3.807479 ESP Fit Center **** is at 4.092813 2.241163 3.807479 ESP Fit Center **** is at 3.805616 1.939959 3.807479 ESP Fit Center **** is at 7.558704 -0.226887 3.807479 ESP Fit Center **** is at 7.675955 0.172435 3.807479 ESP Fit Center **** is at 7.951258 0.586730 3.461707 ESP Fit Center **** is at 7.916379 0.996535 3.461707 ESP Fit Center **** is at 7.812744 1.394551 3.461707 ESP Fit Center **** is at 7.643334 1.769327 3.461707 ESP Fit Center **** is at 7.413024 2.110083 3.461707 ESP Fit Center **** is at 7.128438 2.407014 3.461707 ESP Fit Center **** is at 6.797765 2.651579 3.461707 ESP Fit Center **** is at 6.430516 2.836741 3.461707 ESP Fit Center **** is at 6.037257 2.957176 3.461707 ESP Fit Center **** is at 5.629302 3.009416 3.461707 ESP Fit Center **** is at 5.218385 2.991961 3.461707 ESP Fit Center **** is at 4.816330 2.905311 3.461707 ESP Fit Center **** is at 4.434701 2.751960 3.461707 ESP Fit Center **** is at 4.084478 2.536320 3.461707 ESP Fit Center **** is at 3.775737 2.264593 3.461707 ESP Fit Center **** is at 7.812744 -0.221091 3.461707 ESP Fit Center **** is at 7.916379 0.176925 3.461707 ESP Fit Center **** is at 8.132834 0.586730 3.084662 ESP Fit Center **** is at 8.100744 0.994468 3.084662 ESP Fit Center **** is at 8.005265 1.392166 3.084662 ESP Fit Center **** is at 7.848748 1.770032 3.084662 ESP Fit Center **** is at 7.635047 2.118761 3.084662 ESP Fit Center **** is at 7.369423 2.429766 3.084662 ESP Fit Center **** is at 7.058418 2.695390 3.084662 ESP Fit Center **** is at 6.709689 2.909091 3.084662 ESP Fit Center **** is at 6.331824 3.065608 3.084662 ESP Fit Center **** is at 5.934125 3.161087 3.084662 ESP Fit Center **** is at 5.526387 3.193177 3.084662 ESP Fit Center **** is at 5.118649 3.161087 3.084662 ESP Fit Center **** is at 4.720951 3.065608 3.084662 ESP Fit Center **** is at 4.343085 2.909091 3.084662 ESP Fit Center **** is at 3.994356 2.695390 3.084662 ESP Fit Center **** is at 3.683351 2.429766 3.084662 ESP Fit Center **** is at 8.100744 0.178992 3.084662 ESP Fit Center **** is at 8.128967 1.410366 2.684766 ESP Fit Center **** is at 7.972738 1.797996 2.684766 ESP Fit Center **** is at 7.759169 2.157234 2.684766 ESP Fit Center **** is at 7.493266 2.479661 2.684766 ESP Fit Center **** is at 7.181260 2.757719 2.684766 ESP Fit Center **** is at 6.830466 2.984891 2.684766 ESP Fit Center **** is at 6.449105 3.155852 2.684766 ESP Fit Center **** is at 6.046117 3.266596 2.684766 ESP Fit Center **** is at 5.630946 3.314525 2.684766 ESP Fit Center **** is at 5.213325 3.298517 2.684766 ESP Fit Center **** is at 4.803041 3.218948 2.684766 ESP Fit Center **** is at 4.409712 3.077681 2.684766 ESP Fit Center **** is at 4.042558 2.878028 2.684766 ESP Fit Center **** is at 3.710182 2.624670 2.684766 ESP Fit Center **** is at 7.573193 2.485888 2.270951 ESP Fit Center **** is at 7.267277 2.769737 2.270951 ESP Fit Center **** is at 6.922473 3.004821 2.270951 ESP Fit Center **** is at 6.546482 3.185888 2.270951 ESP Fit Center **** is at 6.147704 3.308895 2.270951 ESP Fit Center **** is at 5.735046 3.371093 2.270951 ESP Fit Center **** is at 5.317728 3.371093 2.270951 ESP Fit Center **** is at 4.905071 3.308895 2.270951 ESP Fit Center **** is at 4.506293 3.185888 2.270951 ESP Fit Center **** is at 6.922473 3.004821 1.852463 ESP Fit Center **** is at 6.546482 3.185888 1.852463 ESP Fit Center **** is at 6.147704 3.308895 1.852463 ESP Fit Center **** is at 5.735046 3.371093 1.852463 ESP Fit Center **** is at 5.317728 3.371093 1.852463 ESP Fit Center **** is at 6.449105 3.155852 1.438648 ESP Fit Center **** is at 6.046117 3.266596 1.438648 ESP Fit Center **** is at 5.630946 3.314525 1.438648 ESP Fit Center **** is at 5.934125 3.161087 1.038752 ESP Fit Center **** is at 8.239028 0.756478 2.809662 ESP Fit Center **** is at 8.655277 0.798118 2.621286 ESP Fit Center **** is at 8.387380 1.127408 2.621286 ESP Fit Center **** is at 8.830664 1.133970 2.385162 ESP Fit Center **** is at 8.549122 1.431190 2.385162 ESP Fit Center **** is at 9.167904 1.173575 2.105687 ESP Fit Center **** is at 8.910242 1.501220 2.105687 ESP Fit Center **** is at 9.463128 1.183512 1.788069 ESP Fit Center **** is at 9.230345 1.527926 1.788069 ESP Fit Center **** is at 9.856736 0.811331 1.438223 ESP Fit Center **** is at 9.696784 1.197490 1.438223 ESP Fit Center **** is at 9.478392 1.553873 1.438223 ESP Fit Center **** is at 10.030378 0.802609 1.062667 ESP Fit Center **** is at 9.882955 1.188063 1.062667 ESP Fit Center **** is at 9.680980 1.547943 1.062667 ESP Fit Center **** is at 9.428758 1.874581 1.062667 ESP Fit Center **** is at 10.232116 0.397002 0.668396 ESP Fit Center **** is at 10.146917 0.797832 0.668396 ESP Fit Center **** is at 10.006763 1.182904 0.668396 ESP Fit Center **** is at 9.814380 1.544722 0.668396 ESP Fit Center **** is at 9.573515 1.876245 0.668396 ESP Fit Center **** is at 10.316456 -0.011784 0.262755 ESP Fit Center **** is at 10.287328 0.404762 0.262755 ESP Fit Center **** is at 10.200512 0.813200 0.262755 ESP Fit Center **** is at 10.057697 1.205581 0.262755 ESP Fit Center **** is at 9.861663 1.574268 0.262755 ESP Fit Center **** is at 9.616225 1.912083 0.262755 ESP Fit Center **** is at 9.326161 2.212453 0.262755 ESP Fit Center **** is at 10.316456 -0.011784 -0.146699 ESP Fit Center **** is at 10.287328 0.404762 -0.146699 ESP Fit Center **** is at 10.200512 0.813200 -0.146699 ESP Fit Center **** is at 10.057697 1.205581 -0.146699 ESP Fit Center **** is at 9.861663 1.574268 -0.146699 ESP Fit Center **** is at 9.616225 1.912083 -0.146699 ESP Fit Center **** is at 9.326161 2.212453 -0.146699 ESP Fit Center **** is at 10.200512 -0.836768 -0.146699 ESP Fit Center **** is at 10.287328 -0.428330 -0.146699 ESP Fit Center **** is at 10.260702 -0.011784 -0.552340 ESP Fit Center **** is at 10.232116 0.397002 -0.552340 ESP Fit Center **** is at 10.146917 0.797832 -0.552340 ESP Fit Center **** is at 10.006763 1.182904 -0.552340 ESP Fit Center **** is at 9.814380 1.544722 -0.552340 ESP Fit Center **** is at 9.573515 1.876245 -0.552340 ESP Fit Center **** is at 9.288855 2.171020 -0.552340 ESP Fit Center **** is at 8.965940 2.423308 -0.552340 ESP Fit Center **** is at 10.006763 -1.206472 -0.552340 ESP Fit Center **** is at 10.146917 -0.821401 -0.552340 ESP Fit Center **** is at 10.232116 -0.420571 -0.552340 ESP Fit Center **** is at 10.030378 0.802609 -0.946611 ESP Fit Center **** is at 9.882955 1.188063 -0.946611 ESP Fit Center **** is at 9.680980 1.547943 -0.946611 ESP Fit Center **** is at 9.428758 1.874581 -0.946611 ESP Fit Center **** is at 9.131666 2.161014 -0.946611 ESP Fit Center **** is at 8.796034 2.401138 -0.946611 ESP Fit Center **** is at 9.882955 -1.211631 -0.946611 ESP Fit Center **** is at 10.030378 -0.826178 -0.946611 ESP Fit Center **** is at 9.206938 1.871705 -1.322167 ESP Fit Center **** is at 8.889107 2.143159 -1.322167 ESP Fit Center **** is at 8.532724 2.361550 -1.322167 ESP Fit Center **** is at 8.146564 2.521503 -1.322167 ESP Fit Center **** is at 7.740137 2.619078 -1.322167 ESP Fit Center **** is at 8.237287 2.262388 -1.672013 ESP Fit Center **** is at 7.839805 2.384115 -1.672013 ESP Fit Center **** is at 7.427469 2.436917 -1.672013 ESP Fit Center **** is at 7.012140 2.419274 -1.672013 ESP Fit Center **** is at 6.605767 2.331694 -1.672013 ESP Fit Center **** is at 6.220041 2.176697 -1.672013 ESP Fit Center **** is at 7.427773 2.178240 -1.989631 ESP Fit Center **** is at 7.011423 2.158407 -1.989631 ESP Fit Center **** is at 6.606350 2.060138 -1.989631 ESP Fit Center **** is at 6.227195 1.886983 -1.989631 ESP Fit Center **** is at 7.017153 1.856539 -2.269106 ESP Fit Center **** is at 6.622680 1.747014 -2.269106 ESP Fit Center **** is at 6.260974 1.555250 -2.269106 ESP Fit Center **** is at 7.970211 -0.546988 3.142909 ESP Fit Center **** is at 8.386966 -0.546988 3.106447 ESP Fit Center **** is at 8.178589 -0.186067 3.106447 ESP Fit Center **** is at 8.178589 -0.907909 3.106447 ESP Fit Center **** is at 8.791059 -0.546988 2.998171 ESP Fit Center **** is at 8.681086 -0.136563 2.998171 ESP Fit Center **** is at 8.380635 0.163888 2.998171 ESP Fit Center **** is at 7.970211 -1.367836 2.998171 ESP Fit Center **** is at 8.380635 -1.257863 2.998171 ESP Fit Center **** is at 8.681086 -0.957412 2.998171 ESP Fit Center **** is at 9.170211 -0.546988 2.821370 ESP Fit Center **** is at 9.097842 -0.136563 2.821370 ESP Fit Center **** is at 8.889464 0.224358 2.821370 ESP Fit Center **** is at 8.570211 0.492243 2.821370 ESP Fit Center **** is at 8.178589 -1.728757 2.821370 ESP Fit Center **** is at 8.570211 -1.586218 2.821370 ESP Fit Center **** is at 8.889464 -1.318333 2.821370 ESP Fit Center **** is at 9.097842 -0.957412 2.821370 ESP Fit Center **** is at 9.512901 -0.546988 2.581415 ESP Fit Center **** is at 9.455694 -0.130775 2.581415 ESP Fit Center **** is at 9.288315 0.254570 2.581415 ESP Fit Center **** is at 9.023179 0.580466 2.581415 ESP Fit Center **** is at 7.864934 -2.086081 2.581415 ESP Fit Center **** is at 8.284080 -2.057411 2.581415 ESP Fit Center **** is at 8.679949 -1.916719 2.581415 ESP Fit Center **** is at 9.023179 -1.674441 2.581415 ESP Fit Center **** is at 9.288315 -1.348545 2.581415 ESP Fit Center **** is at 9.455694 -0.963200 2.581415 ESP Fit Center **** is at 9.808717 -0.546988 2.285599 ESP Fit Center **** is at 9.759160 -0.122999 2.285599 ESP Fit Center **** is at 9.613160 0.278133 2.285599 ESP Fit Center **** is at 9.378589 0.634782 2.285599 ESP Fit Center **** is at 8.289464 -2.357563 2.285599 ESP Fit Center **** is at 8.698406 -2.235134 2.285599 ESP Fit Center **** is at 9.068091 -2.021696 2.285599 ESP Fit Center **** is at 9.378589 -1.728757 2.285599 ESP Fit Center **** is at 9.613160 -1.372108 2.285599 ESP Fit Center **** is at 9.759160 -0.970976 2.285599 ESP Fit Center **** is at 10.048672 -0.546988 1.942909 ESP Fit Center **** is at 10.006125 -0.128596 1.942909 ESP Fit Center **** is at 9.880229 0.272666 1.942909 ESP Fit Center **** is at 9.676135 0.640371 1.942909 ESP Fit Center **** is at 8.692071 -2.496069 1.942909 ESP Fit Center **** is at 9.069642 -2.310862 1.942909 ESP Fit Center **** is at 9.402202 -2.053441 1.942909 ESP Fit Center **** is at 9.676135 -1.734346 1.942909 ESP Fit Center **** is at 9.880229 -1.366641 1.942909 ESP Fit Center **** is at 10.006125 -0.965379 1.942909 ESP Fit Center **** is at 10.225473 -0.546988 1.563757 ESP Fit Center **** is at 10.184717 -0.120176 1.563757 ESP Fit Center **** is at 10.063924 0.291209 1.563757 ESP Fit Center **** is at 9.867458 0.672299 1.563757 ESP Fit Center **** is at 9.278391 -2.384070 1.563757 ESP Fit Center **** is at 9.602421 -2.103297 1.563757 ESP Fit Center **** is at 9.867458 -1.766274 1.563757 ESP Fit Center **** is at 10.063924 -1.385184 1.563757 ESP Fit Center **** is at 10.184717 -0.973799 1.563757 ESP Fit Center **** is at 10.333749 -0.546988 1.159664 ESP Fit Center **** is at 10.295766 -0.124961 1.159664 ESP Fit Center **** is at 10.183038 0.283500 1.159664 ESP Fit Center **** is at 9.443853 -2.394876 1.159664 ESP Fit Center **** is at 9.750124 -2.102051 1.159664 ESP Fit Center **** is at 9.999188 -1.759245 1.159664 ESP Fit Center **** is at 10.183038 -1.377476 1.159664 ESP Fit Center **** is at 10.295766 -0.969014 1.159664 ESP Fit Center **** is at 10.370211 -0.546988 0.742909 ESP Fit Center **** is at 10.333749 -0.130232 0.742909 ESP Fit Center **** is at 9.808717 -2.089678 0.742909 ESP Fit Center **** is at 10.048672 -1.746988 0.742909 ESP Fit Center **** is at 10.225473 -1.367836 0.742909 ESP Fit Center **** is at 10.333749 -0.963743 0.742909 ESP Fit Center **** is at 10.333749 -0.546988 0.326153 ESP Fit Center **** is at 9.999188 -1.759245 0.326153 ESP Fit Center **** is at 10.183038 -1.377476 0.326153 ESP Fit Center **** is at 10.295766 -0.969014 0.326153 ESP Fit Center **** is at 10.063924 -1.385184 -0.077940 ESP Fit Center **** is at 10.184717 -0.973799 -0.077940 ESP Fit Center **** is at 8.153214 1.780341 2.467566 ESP Fit Center **** is at 8.552065 1.810553 2.227612 ESP Fit Center **** is at 8.286929 2.136449 2.227612 ESP Fit Center **** is at 7.943698 2.378728 2.227612 ESP Fit Center **** is at 7.547830 2.519419 2.227612 ESP Fit Center **** is at 8.876910 1.834116 1.931795 ESP Fit Center **** is at 8.642338 2.190765 1.931795 ESP Fit Center **** is at 8.331840 2.483705 1.931795 ESP Fit Center **** is at 7.962156 2.697142 1.931795 ESP Fit Center **** is at 7.553214 2.819571 1.931795 ESP Fit Center **** is at 9.143978 1.828649 1.589105 ESP Fit Center **** is at 8.939885 2.196354 1.589105 ESP Fit Center **** is at 8.665951 2.515449 1.589105 ESP Fit Center **** is at 8.333391 2.772870 1.589105 ESP Fit Center **** is at 7.955821 2.958077 1.589105 ESP Fit Center **** is at 7.548697 3.063489 1.589105 ESP Fit Center **** is at 7.128688 3.084789 1.589105 ESP Fit Center **** is at 9.131208 2.228283 1.209953 ESP Fit Center **** is at 8.866171 2.565305 1.209953 ESP Fit Center **** is at 8.542141 2.846078 1.209953 ESP Fit Center **** is at 8.170830 3.060454 1.209953 ESP Fit Center **** is at 7.765659 3.200686 1.209953 ESP Fit Center **** is at 7.341270 3.261704 1.209953 ESP Fit Center **** is at 6.913003 3.241303 1.209953 ESP Fit Center **** is at 6.496336 3.140220 1.209953 ESP Fit Center **** is at 9.262937 2.221253 0.805861 ESP Fit Center **** is at 9.013874 2.564059 0.805861 ESP Fit Center **** is at 8.707603 2.856885 0.805861 ESP Fit Center **** is at 8.353967 3.090317 0.805861 ESP Fit Center **** is at 7.964334 3.256855 0.805861 ESP Fit Center **** is at 7.551226 3.351144 0.805861 ESP Fit Center **** is at 7.127921 3.370154 0.805861 ESP Fit Center **** is at 6.708024 3.313275 0.805861 ESP Fit Center **** is at 6.305031 3.182335 0.805861 ESP Fit Center **** is at 9.072467 2.551686 0.389105 ESP Fit Center **** is at 8.776651 2.847502 0.389105 ESP Fit Center **** is at 8.433960 3.087457 0.389105 ESP Fit Center **** is at 8.054809 3.264258 0.389105 ESP Fit Center **** is at 7.650716 3.372534 0.389105 ESP Fit Center **** is at 7.233960 3.408996 0.389105 ESP Fit Center **** is at 6.817205 3.372534 0.389105 ESP Fit Center **** is at 6.413112 3.264258 0.389105 ESP Fit Center **** is at 9.013874 2.564059 -0.027651 ESP Fit Center **** is at 8.707603 2.856885 -0.027651 ESP Fit Center **** is at 8.353967 3.090317 -0.027651 ESP Fit Center **** is at 7.964334 3.256855 -0.027651 ESP Fit Center **** is at 7.551226 3.351144 -0.027651 ESP Fit Center **** is at 7.127921 3.370154 -0.027651 ESP Fit Center **** is at 6.708024 3.313275 -0.027651 ESP Fit Center **** is at 6.305031 3.182335 -0.027651 ESP Fit Center **** is at 8.866171 2.565305 -0.431743 ESP Fit Center **** is at 8.542141 2.846078 -0.431743 ESP Fit Center **** is at 8.170830 3.060454 -0.431743 ESP Fit Center **** is at 7.765659 3.200686 -0.431743 ESP Fit Center **** is at 7.341270 3.261704 -0.431743 ESP Fit Center **** is at 6.913003 3.241303 -0.431743 ESP Fit Center **** is at 6.496336 3.140220 -0.431743 ESP Fit Center **** is at 8.333391 2.772870 -0.810895 ESP Fit Center **** is at 7.955821 2.958077 -0.810895 ESP Fit Center **** is at 7.548697 3.063489 -0.810895 ESP Fit Center **** is at 7.128688 3.084789 -0.810895 ESP Fit Center **** is at 6.712989 3.021106 -0.810895 ESP Fit Center **** is at 7.962156 2.697142 -1.153585 ESP Fit Center **** is at 7.553214 2.819571 -1.153585 ESP Fit Center **** is at 7.127061 2.844392 -1.153585 ESP Fit Center **** is at 6.706671 2.770266 -1.153585 ESP Fit Center **** is at 10.169274 -0.019164 -0.925253 ESP Fit Center **** is at 10.132813 0.397592 -0.925253 ESP Fit Center **** is at 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ESP Fit Center **** is at 8.497469 1.668983 -2.467944 ESP Fit Center **** is at 8.088527 1.791412 -2.467944 ESP Fit Center **** is at 7.662374 1.816232 -2.467944 ESP Fit Center **** is at 7.241984 1.742106 -2.467944 ESP Fit Center **** is at 6.850021 1.573030 -2.467944 ESP Fit Center **** is at 9.412224 -0.844284 -2.467944 ESP Fit Center **** is at 9.558223 -0.443153 -2.467944 ESP Fit Center **** is at 9.311964 -0.019164 -2.763760 ESP Fit Center **** is at 9.254757 0.397049 -2.763760 ESP Fit Center **** is at 9.087379 0.782393 -2.763760 ESP Fit Center **** is at 8.822242 1.108290 -2.763760 ESP Fit Center **** is at 8.479012 1.350568 -2.763760 ESP Fit Center **** is at 8.083144 1.491260 -2.763760 ESP Fit Center **** is at 7.663997 1.519930 -2.763760 ESP Fit Center **** is at 7.252659 1.434453 -2.763760 ESP Fit Center **** is at 9.254757 -0.435377 -2.763760 ESP Fit Center **** is at 8.896905 0.391260 -3.003714 ESP Fit Center **** is at 8.688527 0.752181 -3.003714 ESP Fit Center **** is at 8.369274 1.020067 -3.003714 ESP Fit Center **** is at 7.977652 1.162605 -3.003714 ESP Fit Center **** is at 7.560896 1.162605 -3.003714 ESP Fit Center **** is at 8.647873 -2.553321 1.905167 ESP Fit Center **** is at 8.991381 -2.960317 1.625692 ESP Fit Center **** is at 8.834327 -3.775190 1.625692 ESP Fit Center **** is at 8.951759 -3.375252 1.625692 ESP Fit Center **** is at 9.249783 -2.960317 1.308074 ESP Fit Center **** is at 8.083903 -5.047338 1.308074 ESP Fit Center **** is at 8.418127 -4.800147 1.308074 ESP Fit Center **** is at 8.705768 -4.500027 1.308074 ESP Fit Center **** is at 8.938552 -4.155613 1.308074 ESP Fit Center **** is at 9.109780 -3.776812 1.308074 ESP Fit Center **** is at 9.214529 -3.374522 1.308074 ESP Fit Center **** is at 4.643930 -4.525974 0.958228 ESP Fit Center **** is at 4.915384 -4.843806 0.958228 ESP Fit Center **** is at 5.233215 -5.115259 0.958228 ESP Fit Center **** is at 5.589599 -5.333651 0.958228 ESP Fit Center **** is at 5.975758 -5.493604 0.958228 ESP Fit Center **** is at 6.382185 -5.591178 0.958228 ESP Fit Center **** is at 6.798873 -5.623972 0.958228 ESP Fit Center **** is at 7.215561 -5.591178 0.958228 ESP Fit Center **** is at 7.621988 -5.493604 0.958228 ESP Fit Center **** is at 8.008147 -5.333651 0.958228 ESP Fit Center **** is at 8.364530 -5.115259 0.958228 ESP Fit Center **** is at 8.682362 -4.843806 0.958228 ESP Fit Center **** is at 8.953816 -4.525974 0.958228 ESP Fit Center **** is at 9.172208 -4.169591 0.958228 ESP Fit Center **** is at 9.332160 -3.783432 0.958228 ESP Fit Center **** is at 4.333779 -4.343795 0.582672 ESP Fit Center **** is at 4.561484 -4.687972 0.582672 ESP Fit Center **** is at 4.836876 -4.995327 0.582672 ESP Fit Center **** is at 5.154084 -5.259310 0.582672 ESP Fit Center **** is at 5.506348 -5.474294 0.582672 ESP Fit Center **** is at 5.886160 -5.635696 0.582672 ESP Fit Center **** is at 6.285425 -5.740078 0.582672 ESP Fit Center **** is at 6.695633 -5.785214 0.582672 ESP Fit Center **** is at 7.108042 -5.770141 0.582672 ESP Fit Center **** is at 7.513861 -5.695183 0.582672 ESP Fit Center **** is at 7.904441 -5.561935 0.582672 ESP Fit Center **** is at 8.271458 -5.373239 0.582672 ESP Fit Center **** is at 8.607090 -5.133115 0.582672 ESP Fit Center **** is at 8.904182 -4.846682 0.582672 ESP Fit Center **** is at 9.156404 -4.520044 0.582672 ESP Fit Center **** is at 9.358378 -4.160164 0.582672 ESP Fit Center **** is at 4.422586 -4.686790 0.188401 ESP Fit Center **** is at 4.685991 -5.000704 0.188401 ESP Fit Center **** is at 4.990520 -5.274903 0.188401 ESP Fit Center **** is at 7.308921 -5.852945 0.188401 ESP Fit Center **** is at 7.706534 -5.753810 0.188401 ESP Fit Center **** is at 8.086480 -5.600302 0.188401 ESP Fit Center **** is at 8.441364 -5.395409 0.188401 ESP Fit Center **** is at 8.764278 -5.143120 0.188401 ESP Fit Center **** is at 9.048939 -4.848346 0.188401 ESP Fit Center **** is at 9.289804 -4.516823 0.188401 ESP Fit Center **** is at 4.377480 -4.719562 -0.217240 ESP Fit Center **** is at 8.110921 -5.650413 -0.217240 ESP Fit Center **** is at 8.472541 -5.441631 -0.217240 ESP Fit Center **** is at 8.801585 -5.184554 -0.217240 ESP Fit Center **** is at 9.091649 -4.884184 -0.217240 ESP Fit Center **** is at 9.337086 -4.546368 -0.217240 ESP Fit Center **** is at 8.472541 -5.441631 -0.626694 ESP Fit Center **** is at 8.801585 -5.184554 -0.626694 ESP Fit Center **** is at 9.091649 -4.884184 -0.626694 ESP Fit Center **** is at 8.441364 -5.395409 -1.032335 ESP Fit Center **** is at 8.764278 -5.143120 -1.032335 ESP Fit Center **** is at 9.048939 -4.848346 -1.032335 ESP Fit Center **** is at 8.607090 -5.133115 -1.426606 ESP Fit Center **** is at 8.904182 -4.846682 -1.426606 ESP Fit Center **** is at 8.682362 -4.843806 -1.802162 ESP Fit Center **** is at 8.953816 -4.525974 -1.802162 ESP Fit Center **** is at 8.705768 -4.500027 -2.152008 ESP Fit Center **** is at 8.385666 -4.473320 -2.469627 ESP Fit Center **** is at 8.643328 -4.145676 -2.469627 ESP Fit Center **** is at 8.306087 -4.106071 -2.749101 ESP Fit Center **** is at 8.517153 -3.755278 -2.749101 ESP Fit Center **** is at 8.130701 -3.770219 -2.985225 ESP Fit Center **** is at 8.299822 -3.380863 -2.985225 ESP Fit Center **** is at 2.964820 -1.324398 -2.137650 ESP Fit Center **** is at 2.964820 -1.741961 -2.137650 ESP Fit Center **** is at 6.470266 1.414356 -2.547104 ESP Fit Center **** is at 2.964820 -1.741961 -2.547104 ESP Fit Center **** is at 3.022934 -2.155461 -2.547104 ESP Fit Center **** is at 3.138029 -2.556848 -2.547104 ESP Fit Center **** is at 3.307868 -2.938311 -2.547104 ESP Fit Center **** is at 6.858196 1.260313 -2.952745 ESP Fit Center **** is at 6.460584 1.359449 -2.952745 ESP Fit Center **** is at 3.020438 -1.738072 -2.952745 ESP Fit Center **** is at 3.077469 -2.143869 -2.952745 ESP Fit Center **** is at 3.190421 -2.537779 -2.952745 ESP Fit Center **** is at 3.357096 -2.912136 -2.952745 ESP Fit Center **** is at 8.441467 -3.089686 -2.952745 ESP Fit Center **** is at 7.056104 1.068439 -3.347016 ESP Fit Center **** is at 6.665523 1.201687 -3.347016 ESP Fit Center **** is at 3.131294 -1.739522 -3.347016 ESP Fit Center **** is at 3.191381 -2.147808 -3.347016 ESP Fit Center **** is at 3.310275 -2.542994 -3.347016 ESP Fit Center **** is at 7.758752 -3.705978 -3.347016 ESP Fit Center **** is at 8.055845 -3.419545 -3.347016 ESP Fit Center **** is at 8.308066 -3.092907 -3.347016 ESP Fit Center **** is at 6.773650 1.000107 -3.722572 ESP Fit Center **** is at 6.367223 1.097682 -3.722572 ESP Fit Center **** is at 3.319674 -1.949867 -3.722572 ESP Fit Center **** is at 3.417248 -2.356295 -3.722572 ESP Fit Center **** is at 7.834024 -3.416669 -3.722572 ESP Fit Center **** is at 8.105478 -3.098837 -3.722572 ESP Fit Center **** is at 6.864373 0.740993 -4.072418 ESP Fit Center **** is at 6.466891 0.862720 -4.072418 ESP Fit Center **** is at 3.508455 -1.741031 -4.072418 ESP Fit Center **** is at 3.578709 -2.150755 -4.072418 ESP Fit Center **** is 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Fit Center **** is at 3.701814 -4.155287 0.149655 ESP Fit Center **** is at 4.091821 -4.333397 0.149655 ESP Fit Center **** is at 2.551081 -2.830961 -0.254437 ESP Fit Center **** is at 2.699970 -3.227674 -0.254437 ESP Fit Center **** is at 2.917302 -3.591426 -0.254437 ESP Fit Center **** is at 3.196091 -3.910526 -0.254437 ESP Fit Center **** is at 3.527378 -4.174719 -0.254437 ESP Fit Center **** is at 3.900515 -4.375512 -0.254437 ESP Fit Center **** is at 2.465906 -2.618928 -0.671193 ESP Fit Center **** is at 2.574182 -3.023021 -0.671193 ESP Fit Center **** is at 2.750984 -3.402173 -0.671193 ESP Fit Center **** is at 2.990938 -3.744863 -0.671193 ESP Fit Center **** is at 3.286754 -4.040679 -0.671193 ESP Fit Center **** is at 3.629445 -4.280634 -0.671193 ESP Fit Center **** is at 4.008596 -4.457435 -0.671193 ESP Fit Center **** is at 2.475421 -2.414039 -1.087949 ESP Fit Center **** is at 2.551081 -2.830961 -1.087949 ESP Fit Center **** is at 2.699970 -3.227674 -1.087949 ESP Fit Center **** is at 2.917302 -3.591426 -1.087949 ESP Fit Center **** is at 3.196091 -3.910526 -1.087949 ESP Fit Center **** is at 3.527378 -4.174719 -1.087949 ESP Fit Center **** is at 3.900515 -4.375512 -1.087949 ESP Fit Center **** is at 2.584394 -1.987796 -1.492041 ESP Fit Center **** is at 2.584394 -2.416549 -1.492041 ESP Fit Center **** is at 2.665536 -2.837553 -1.492041 ESP Fit Center **** is at 2.824888 -3.235594 -1.492041 ESP Fit Center **** is at 3.056689 -3.596283 -1.492041 ESP Fit Center **** is at 3.352562 -3.906586 -1.492041 ESP Fit Center **** is at 3.701814 -4.155287 -1.492041 ESP Fit Center **** is at 4.091821 -4.333397 -1.492041 ESP Fit Center **** is at 2.761648 -1.991898 -1.871193 ESP Fit Center **** is at 2.761648 -2.412447 -1.871193 ESP Fit Center **** is at 2.846303 -2.824387 -1.871193 ESP Fit Center **** is at 3.012149 -3.210854 -1.871193 ESP Fit Center **** is at 3.252396 -3.556025 -1.871193 ESP Fit Center **** is at 3.557206 -3.845769 -1.871193 ESP Fit Center **** is at 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-1.221065 -2.620269 ESP Fit Center **** is at 9.314869 -0.804310 -2.620269 ESP Fit Center **** is at 9.206593 -2.041914 -2.620269 ESP Fit Center **** is at 9.314869 -1.637821 -2.620269 ESP Fit Center **** is at 9.314869 -1.221065 -3.037024 ESP Fit Center **** is at 9.276886 -0.799039 -3.037024 ESP Fit Center **** is at 9.164158 -0.390577 -3.037024 ESP Fit Center **** is at 8.980308 -0.008808 -3.037024 ESP Fit Center **** is at 7.268596 1.121083 -3.037024 ESP Fit Center **** is at 8.731244 -2.776129 -3.037024 ESP Fit Center **** is at 8.980308 -2.433323 -3.037024 ESP Fit Center **** is at 9.164158 -2.051553 -3.037024 ESP Fit Center **** is at 9.276886 -1.643092 -3.037024 ESP Fit Center **** is at 9.206593 -1.221065 -3.441117 ESP Fit Center **** is at 9.165838 -0.794254 -3.441117 ESP Fit Center **** is at 9.045044 -0.382869 -3.441117 ESP Fit Center **** is at 8.848578 -0.001779 -3.441117 ESP Fit Center **** is at 8.583541 0.335244 -3.441117 ESP Fit Center **** is at 8.259511 0.616017 -3.441117 ESP Fit Center **** is at 7.888201 0.830393 -3.441117 ESP Fit Center **** is at 7.483029 0.970625 -3.441117 ESP Fit Center **** is at 7.058640 1.031642 -3.441117 ESP Fit Center **** is at 8.583541 -2.777375 -3.441117 ESP Fit Center **** is at 8.848578 -2.440352 -3.441117 ESP Fit Center **** is at 9.045044 -2.059262 -3.441117 ESP Fit Center **** is at 9.165838 -1.647877 -3.441117 ESP Fit Center **** is at 9.029792 -1.221065 -3.820269 ESP Fit Center **** is at 8.987246 -0.802674 -3.820269 ESP Fit Center **** is at 8.861349 -0.401412 -3.820269 ESP Fit Center **** is at 8.657256 -0.033707 -3.820269 ESP Fit Center **** is at 8.383322 0.285388 -3.820269 ESP Fit Center **** is at 8.050762 0.542809 -3.820269 ESP Fit Center **** is at 7.673191 0.728016 -3.820269 ESP Fit Center **** is at 7.266068 0.833427 -3.820269 ESP Fit Center **** is at 8.383322 -2.727519 -3.820269 ESP Fit Center **** is at 8.657256 -2.408424 -3.820269 ESP Fit Center **** is at 8.861349 -2.040719 -3.820269 ESP Fit Center **** is at 8.987246 -1.639457 -3.820269 ESP Fit Center **** is at 8.789837 -1.221065 -4.162959 ESP Fit Center **** is at 8.740280 -0.797077 -4.162959 ESP Fit Center **** is at 8.594280 -0.395945 -4.162959 ESP Fit Center **** is at 8.359709 -0.039296 -4.162959 ESP Fit Center **** is at 8.049211 0.253643 -4.162959 ESP Fit Center **** is at 7.679526 0.467081 -4.162959 ESP Fit Center **** is at 7.270584 0.589510 -4.162959 ESP Fit Center **** is at 8.049211 -2.695774 -4.162959 ESP Fit Center **** is at 8.359709 -2.402835 -4.162959 ESP Fit Center **** is at 8.594280 -2.046186 -4.162959 ESP Fit Center **** is at 8.740280 -1.645054 -4.162959 ESP Fit Center **** is at 8.494021 -1.221065 -4.458775 ESP Fit Center **** is at 8.436814 -0.804853 -4.458775 ESP Fit Center **** is at 8.269435 -0.419508 -4.458775 ESP Fit Center **** is at 8.004299 -0.093612 -4.458775 ESP Fit Center **** is at 7.661069 0.148666 -4.458775 ESP Fit Center **** is at 7.265200 0.289358 -4.458775 ESP Fit Center **** is at 8.004299 -2.348519 -4.458775 ESP Fit Center **** is at 8.269435 -2.022623 -4.458775 ESP Fit Center **** is at 8.436814 -1.637278 -4.458775 ESP Fit Center **** is at 8.151331 -1.221065 -4.698730 ESP Fit Center **** is at 8.078962 -0.810641 -4.698730 ESP Fit Center **** is at 7.870584 -0.449720 -4.698730 ESP Fit Center **** is at 7.551331 -0.181835 -4.698730 ESP Fit Center **** is at 7.159709 -0.039296 -4.698730 ESP Fit Center **** is at 7.870584 -1.992411 -4.698730 ESP Fit Center **** is at 8.078962 -1.631490 -4.698730 ESP Fit Center **** is at 7.772179 -1.221065 -4.875531 ESP Fit Center **** is at 7.662206 -0.810641 -4.875531 ESP Fit Center **** is at 7.361755 -0.510190 -4.875531 ESP Fit Center **** is at 7.662206 -1.631490 -4.875531 ESP Fit Center **** is at 7.368086 -1.221065 -4.983807 ESP Fit Center **** is at 5.988566 1.499994 -2.208174 ESP Fit Center **** is at 6.079041 1.507397 -2.624929 ESP Fit Center **** is at 5.674948 1.615674 -2.624929 ESP Fit Center **** is at 3.002930 0.072983 -2.624929 ESP Fit Center **** is at 2.894654 -0.331109 -2.624929 ESP Fit Center **** is at 2.858192 -0.747865 -2.624929 ESP Fit Center **** is at 2.894654 -1.164621 -2.624929 ESP Fit Center **** is at 5.988566 1.499994 -3.041685 ESP Fit Center **** is at 5.575458 1.594283 -3.041685 ESP Fit Center **** is at 5.152152 1.613294 -3.041685 ESP Fit Center **** is at 3.128718 0.277636 -3.041685 ESP Fit Center **** is at 2.979829 -0.119077 -3.041685 ESP Fit Center **** is at 2.904169 -0.535999 -3.041685 ESP Fit Center **** is at 2.904169 -0.959731 -3.041685 ESP Fit Center **** is at 2.979829 -1.376653 -3.041685 ESP Fit Center **** is at 6.195062 1.303594 -3.445778 ESP Fit Center **** is at 5.789890 1.443825 -3.445778 ESP Fit Center **** is at 5.365502 1.504843 -3.445778 ESP Fit Center **** is at 4.937235 1.484442 -3.445778 ESP Fit Center **** is at 4.520568 1.383360 -3.445778 ESP Fit Center **** is at 3.781310 0.956549 -3.445778 ESP Fit Center **** is at 3.485436 0.646246 -3.445778 ESP Fit Center **** is at 3.253635 0.285556 -3.445778 ESP Fit Center **** is at 3.094284 -0.112484 -3.445778 ESP Fit Center **** is at 3.013142 -0.533489 -3.445778 ESP Fit Center **** is at 3.013142 -0.962241 -3.445778 ESP Fit Center **** is at 3.094284 -1.383246 -3.445778 ESP Fit Center **** is at 5.980053 1.201216 -3.824929 ESP Fit Center **** is at 5.572929 1.306628 -3.824929 ESP Fit Center **** is at 5.152920 1.327928 -3.824929 ESP Fit Center **** is at 4.737221 1.264246 -3.824929 ESP Fit Center **** is at 4.342850 1.118187 -3.824929 ESP Fit Center **** is at 3.985954 0.895732 -3.824929 ESP Fit Center **** is at 3.681143 0.605987 -3.824929 ESP Fit Center **** is at 3.440897 0.260816 -3.824929 ESP Fit Center **** is at 3.275051 -0.125650 -3.824929 ESP Fit Center **** is at 3.190395 -0.537591 -3.824929 ESP Fit Center **** is at 3.190395 -0.958139 -3.824929 ESP Fit Center **** is at 3.275051 -1.370080 -3.824929 ESP Fit Center **** is at 5.986388 0.940281 -4.167620 ESP Fit Center **** is at 5.577446 1.062711 -4.167620 ESP Fit Center **** is at 5.151293 1.087531 -4.167620 ESP Fit Center **** is at 4.730903 1.013405 -4.167620 ESP Fit Center **** is at 4.338939 0.844329 -4.167620 ESP Fit Center **** is at 3.996532 0.589416 -4.167620 ESP Fit Center **** is at 3.722142 0.262411 -4.167620 ESP Fit Center **** is at 3.530561 -0.119059 -4.167620 ESP Fit Center **** is at 3.432117 -0.534427 -4.167620 ESP Fit Center **** is at 3.432117 -0.961303 -4.167620 ESP Fit Center **** is at 3.530561 -1.376671 -4.167620 ESP Fit Center **** is at 5.967930 0.621867 -4.463436 ESP Fit Center **** is at 5.572062 0.762559 -4.463436 ESP Fit Center **** is at 5.152915 0.791229 -4.463436 ESP Fit Center **** is at 4.741577 0.705752 -4.463436 ESP Fit Center **** is at 4.368553 0.512467 -4.463436 ESP Fit Center **** is at 4.061510 0.225708 -4.463436 ESP Fit Center **** is at 3.843219 -0.133255 -4.463436 ESP Fit Center **** is at 3.729871 -0.537802 -4.463436 ESP Fit Center **** is at 3.729871 -0.957928 -4.463436 ESP Fit Center **** is at 5.466570 0.433904 -4.703390 ESP Fit Center **** is at 5.049814 0.433904 -4.703390 ESP Fit Center **** is at 4.658192 0.291366 -4.703390 ESP Fit Center **** is at 4.338939 0.023480 -4.703390 ESP Fit Center **** is at 4.130561 -0.337441 -4.703390 ESP Fit Center **** is at 4.058192 -0.747865 -4.703390 ESP Fit Center **** is at 4.130561 -1.158289 -4.703390 ESP Fit Center **** is at 5.258192 0.072983 -4.880192 ESP Fit Center **** is at 4.847768 -0.036989 -4.880192 ESP Fit Center **** is at 4.547317 -0.337441 -4.880192 ESP Fit Center **** is at 4.437344 -0.747865 -4.880192 ESP Fit Center **** is at 5.049814 -0.386944 -4.988468 Entering OneElI... OneElI was handed 2147112913 working-precision words. Calculate electrostatic properties NBasis = 556 MinDer = 0 MaxDer = 0 NGrid = 13846 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 2 Levels= 1 BoxLen= 26.77 SMaxX= 28.38 Shift= 13.321419 7.309204 5.524977 Box 1 Number 0 centers from 1 to 164: Box 2 Number 4 centers from 165 to 176: ShPair: Thresh= 1.00D-06 NBox= 2 BxSize= 2.68D+01 RnKept= 1.31D+01 NSMCal= 15576 NSMKep= 4442 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 61503932 NTPThr= 100 NPartT= 12 Incr= 512 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs PRISM was handed 178559861 working-precision words and 4442 shell-pairs IPart= 7 NShTot= 5053790 NBatch= 5195 AvBLen= 972.8 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 5123020 NBatch= 5321 AvBLen= 962.8 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 5164558 NBatch= 5369 AvBLen= 961.9 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 5399940 NBatch= 5805 AvBLen= 930.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 8 NShTot= 4998406 NBatch= 5139 AvBLen= 972.6 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 11 NShTot= 4873792 NBatch= 4988 AvBLen= 977.1 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 4915330 NBatch= 5031 AvBLen= 977.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 5178404 NBatch= 5389 AvBLen= 960.9 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 9 NShTot= 4984560 NBatch= 5125 AvBLen= 972.6 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 5206096 NBatch= 5421 AvBLen= 960.4 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 5247634 NBatch= 5473 AvBLen= 958.8 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 5358402 NBatch= 5764 AvBLen= 929.6 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 13793 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00136 RRMS= 0.06730: ESP charges: 1 1 C 0.537794 2 C -0.615936 3 O -0.707095 4 O -0.588313 5 C 0.874859 6 N -0.361988 7 C 0.739228 8 O -0.574872 9 N -0.302130 10 C 0.145643 11 C -0.599922 12 H 0.086918 13 H 0.175053 14 H 0.165291 15 C -0.043785 16 C 0.679266 17 H 0.249071 18 H 0.161930 19 H 0.460062 20 F -0.220712 21 F -0.193342 22 F -0.205129 23 C -0.117120 24 C -0.155658 25 C 0.098600 26 C -0.329543 27 C 0.451318 28 H 0.198370 29 C 0.818417 30 Cl -0.068844 31 H 0.201383 32 F -0.201236 33 N -0.722924 34 O -0.531014 35 H 0.313446 36 S 1.240506 37 N -0.309363 38 O -0.553279 39 O -0.560083 40 C -0.382510 41 C 0.510276 42 H 0.151510 43 H 0.179090 44 H 0.147792 45 C -0.448032 46 C -0.495243 47 H -0.004317 48 H 0.110183 49 H 0.123661 50 H 0.109743 51 H 0.131055 52 H 0.131740 53 H 0.100186 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.624711 2 C -0.113661 3 O -0.247032 4 O -0.588313 5 C 0.874859 6 N -0.361988 7 C 0.739228 8 O -0.574872 9 N -0.302130 10 C 0.145643 11 C -0.350851 15 C -0.043785 16 C 0.679266 20 F -0.220712 21 F -0.193342 22 F -0.205129 23 C 0.081250 24 C -0.155658 25 C 0.098600 26 C -0.128160 27 C 0.451318 29 C 0.818417 30 Cl -0.068844 32 F -0.201236 33 N -0.409478 34 O -0.531014 36 S 1.240506 37 N -0.309363 38 O -0.553279 39 O -0.560083 40 C 0.095883 41 C 0.505959 45 C -0.104445 46 C -0.132261 Charge= -0.00000 Dipole= -2.6027 1.1929 -6.3947 Tot= 7.0064 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.593936 2 Atom -14.714732 3 Atom -22.272386 4 Atom -22.314602 5 Atom -14.566664 6 Atom -18.246028 7 Atom -14.527911 8 Atom -22.315595 9 Atom -18.242642 10 Atom -14.597134 11 Atom -14.689493 12 Atom -1.093777 13 Atom -1.093266 14 Atom -1.090111 15 Atom -14.645094 16 Atom -14.389133 17 Atom -1.053374 18 Atom -1.089689 19 Atom -0.953572 20 Atom -26.477915 21 Atom -26.492167 22 Atom -26.486306 23 Atom -14.677393 24 Atom -14.670650 25 Atom -14.607443 26 Atom -14.684108 27 Atom -14.590822 28 Atom -1.062462 29 Atom -14.567325 30 Atom -64.365330 31 Atom -1.051416 32 Atom -26.509719 33 Atom -18.276780 34 Atom -22.319608 35 Atom -0.966647 36 Atom -58.903222 37 Atom -18.291254 38 Atom -22.327566 39 Atom -22.323608 40 Atom -14.681981 41 Atom -14.665587 42 Atom -1.106786 43 Atom -1.100733 44 Atom -1.092760 45 Atom -14.732716 46 Atom -14.723572 47 Atom -1.103970 48 Atom -1.111366 49 Atom -1.117705 50 Atom -1.112447 51 Atom -1.104647 52 Atom -1.105404 53 Atom -1.107199 54 Fit 0.018983 55 Fit 0.012721 56 Fit 0.019007 57 Fit 0.012240 58 Fit 0.005778 59 Fit 0.008522 60 Fit 0.011192 61 Fit 0.014602 62 Fit 0.040943 63 Fit 0.015675 64 Fit 0.017047 65 Fit 0.016323 66 Fit 0.016874 67 Fit 0.018021 68 Fit 0.019282 69 Fit 0.020738 70 Fit 0.016895 71 Fit 0.017504 72 Fit 0.018796 73 Fit 0.017398 74 Fit 0.017949 75 Fit 0.017957 76 Fit 0.018467 77 Fit 0.023618 78 Fit 0.019193 79 Fit 0.026585 80 Fit 0.022979 81 Fit 0.020812 82 Fit -0.027732 83 Fit -0.027277 84 Fit -0.023960 85 Fit -0.023553 86 Fit -0.024662 87 Fit -0.028335 88 Fit -0.030434 89 Fit -0.023473 90 Fit -0.018548 91 Fit -0.016531 92 Fit -0.016986 93 Fit -0.017614 94 Fit -0.017471 95 Fit -0.018029 96 Fit -0.021147 97 Fit -0.026325 98 Fit -0.030814 99 Fit -0.031913 100 Fit -0.028915 101 Fit -0.016656 102 Fit -0.009595 103 Fit -0.005230 104 Fit -0.005026 105 Fit -0.007157 106 Fit -0.009153 107 Fit -0.009614 108 Fit -0.008558 109 Fit -0.007587 110 Fit -0.008859 111 Fit -0.013315 112 Fit -0.019979 113 Fit -0.026736 114 Fit -0.031408 115 Fit -0.032542 116 Fit -0.029817 117 Fit -0.024016 118 Fit -0.007259 119 Fit 0.002796 120 Fit 0.000684 121 Fit 0.000809 122 Fit 0.002895 123 Fit 0.005383 124 Fit 0.006020 125 Fit 0.003220 126 Fit -0.002989 127 Fit -0.011261 128 Fit -0.019805 129 Fit -0.026933 130 Fit -0.031335 131 Fit -0.032284 132 Fit -0.029719 133 Fit -0.024132 134 Fit -0.016358 135 Fit 0.013394 136 Fit 0.013093 137 Fit 0.016023 138 Fit 0.007385 139 Fit -0.003752 140 Fit -0.014546 141 Fit -0.023439 142 Fit -0.029257 143 Fit -0.031346 144 Fit -0.029680 145 Fit -0.024704 146 Fit -0.017047 147 Fit -0.007328 148 Fit 0.003716 149 Fit -0.009262 150 Fit -0.019748 151 Fit -0.026702 152 Fit -0.029547 153 Fit -0.028402 154 Fit -0.023990 155 Fit -0.017048 156 Fit -0.007970 157 Fit 0.003249 158 Fit 0.005500 159 Fit -0.023237 160 Fit -0.016661 161 Fit -0.008679 162 Fit 0.000827 163 Fit -0.005681 164 Fit 0.008577 165 Fit -0.006547 166 Fit -0.008008 167 Fit -0.004300 168 Fit -0.002877 169 Fit -0.012025 170 Fit -0.017199 171 Fit -0.019265 172 Fit -0.018666 173 Fit -0.015360 174 Fit -0.020285 175 Fit -0.009461 176 Fit -0.018426 177 Fit -0.023811 178 Fit -0.026598 179 Fit -0.027469 180 Fit -0.026758 181 Fit -0.024503 182 Fit -0.028700 183 Fit -0.001038 184 Fit -0.014655 185 Fit -0.023341 186 Fit -0.028628 187 Fit -0.031549 188 Fit -0.032873 189 Fit -0.033095 190 Fit -0.032453 191 Fit -0.031010 192 Fit -0.033906 193 Fit -0.031675 194 Fit -0.027676 195 Fit -0.011698 196 Fit -0.023197 197 Fit -0.030185 198 Fit -0.034158 199 Fit -0.036149 200 Fit -0.036899 201 Fit -0.036890 202 Fit -0.036362 203 Fit -0.035382 204 Fit -0.036913 205 Fit -0.035073 206 Fit -0.031873 207 Fit -0.025999 208 Fit -0.017486 209 Fit -0.028053 210 Fit -0.034285 211 Fit -0.037644 212 Fit -0.039154 213 Fit -0.039567 214 Fit -0.039383 215 Fit -0.038867 216 Fit -0.038078 217 Fit -0.038546 218 Fit -0.036797 219 Fit -0.033825 220 Fit -0.028803 221 Fit -0.020502 222 Fit -0.019501 223 Fit -0.029952 224 Fit -0.036222 225 Fit -0.039570 226 Fit -0.040995 227 Fit -0.041280 228 Fit -0.040979 229 Fit -0.040405 230 Fit -0.039637 231 Fit -0.039285 232 Fit -0.037410 233 Fit -0.034278 234 Fit -0.029214 235 Fit -0.021694 236 Fit -0.012494 237 Fit -0.004376 238 Fit 0.002091 239 Fit -0.013904 240 Fit -0.026050 241 Fit -0.034363 242 Fit -0.039231 243 Fit -0.041538 244 Fit -0.042199 245 Fit -0.041966 246 Fit -0.041327 247 Fit -0.040469 248 Fit -0.039385 249 Fit -0.037356 250 Fit -0.034138 251 Fit -0.029346 252 Fit -0.023174 253 Fit -0.016711 254 Fit -0.010752 255 Fit -0.004961 256 Fit -0.000145 257 Fit -0.004986 258 Fit -0.012625 259 Fit -0.022160 260 Fit -0.030916 261 Fit -0.037165 262 Fit -0.040707 263 Fit -0.042137 264 Fit -0.042239 265 Fit -0.041653 266 Fit -0.040710 267 Fit -0.038962 268 Fit -0.036518 269 Fit -0.032789 270 Fit -0.027811 271 Fit -0.022344 272 Fit -0.017173 273 Fit -0.012954 274 Fit -0.010913 275 Fit -0.011905 276 Fit -0.015776 277 Fit -0.022083 278 Fit -0.029549 279 Fit -0.035941 280 Fit -0.039879 281 Fit -0.041442 282 Fit -0.041416 283 Fit -0.040512 284 Fit -0.037998 285 Fit -0.035109 286 Fit -0.030955 287 Fit -0.026296 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