Entering Gaussian System, Link 0=/uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/g16 Input=opt.com Output=opt.log Initial command: /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe "/scratch/general/lustre/u6021378/674110/notchpeak.peaks/Gau-278767.inp" -scrdir="/scratch/general/lustre/u6021378/674110/notchpeak.peaks/" Entering Link 1 = /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe PID= 278770. Copyright (c) 1988-2017, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 25-Oct-2019 ****************************************** %nprocs=18 Will use up to 18 processors via shared memory. %mem=40Gb %chk=nbo.chk ---------------------------------------------------------------- #mn15l/genECP opt freq scrf=(cpcm,solvent=n,n-DiMethylFormamide) ---------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2101,71=1,72=148,74=-72/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=148,74=-72,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- ddd --- Symbolic Z-matrix: Charge =-12 Multiplicity = 1 29 2.24426 1.29396 -0.49301 29 0.0001 -2.58992 -0.4933 29 -0.0001 2.58992 0.4933 29 -2.24426 -1.29396 0.49301 29 2.24403 -1.29406 0.49326 29 -2.24403 1.29406 -0.49326 29 -0.00014 -1.59961 2.09545 29 -1.38538 0.80102 2.09466 29 -1.38569 -0.80105 -2.09463 29 1.38538 -0.80102 -2.09466 29 0.00014 1.59961 -2.09545 29 1.38569 0.80105 2.09463 50 0. 0. 0. 50 1.58249 3.8798 -1.48054 50 2.56458 3.31463 1.48039 50 4.15319 -0.5671 -1.48342 50 4.1532 0.56706 1.48348 50 2.56658 1.47797 -3.31058 50 2.56471 -3.31448 -1.48052 50 1.58257 -3.87981 1.48052 50 -1.58249 -3.8798 1.48054 50 -2.56458 -3.31463 -1.48039 50 0. -2.96031 -3.31421 50 -2.56471 3.31448 1.48052 50 -1.58257 3.87981 -1.48052 50 0. 2.96031 3.31421 50 -4.15319 0.5671 1.48342 50 -4.1532 -0.56706 -1.48348 50 -2.56658 -1.47797 3.31058 50 2.56658 -1.47808 3.31055 50 -2.56658 1.47808 -3.31055 50 0.0001 -0.00277 4.44756 50 -0.0001 0.00277 -4.44756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.773 estimate D2E/DX2 ! ! R2 R(1,5) 2.7696 estimate D2E/DX2 ! ! R3 R(1,10) 2.7734 estimate D2E/DX2 ! ! R4 R(1,11) 2.7744 estimate D2E/DX2 ! ! R5 R(1,12) 2.7706 estimate D2E/DX2 ! ! R6 R(1,13) 2.6371 estimate D2E/DX2 ! ! R7 R(1,14) 2.846 estimate D2E/DX2 ! ! R8 R(1,15) 2.8425 estimate D2E/DX2 ! ! R9 R(1,16) 2.844 estimate D2E/DX2 ! ! R10 R(1,17) 2.8423 estimate D2E/DX2 ! ! R11 R(1,18) 2.8419 estimate D2E/DX2 ! ! R12 R(2,4) 2.773 estimate D2E/DX2 ! ! R13 R(2,5) 2.7727 estimate D2E/DX2 ! ! R14 R(2,7) 2.7717 estimate D2E/DX2 ! ! R15 R(2,9) 2.7721 estimate D2E/DX2 ! ! R16 R(2,10) 2.7719 estimate D2E/DX2 ! ! R17 R(2,13) 2.6365 estimate D2E/DX2 ! ! R18 R(2,19) 2.842 estimate D2E/DX2 ! ! R19 R(2,20) 2.8397 estimate D2E/DX2 ! ! R20 R(2,21) 2.8398 estimate D2E/DX2 ! ! R21 R(2,22) 2.842 estimate D2E/DX2 ! ! R22 R(2,23) 2.8451 estimate D2E/DX2 ! ! R23 R(3,6) 2.7727 estimate D2E/DX2 ! ! R24 R(3,8) 2.7719 estimate D2E/DX2 ! ! R25 R(3,11) 2.7717 estimate D2E/DX2 ! ! R26 R(3,12) 2.7721 estimate D2E/DX2 ! ! R27 R(3,13) 2.6365 estimate D2E/DX2 ! ! R28 R(3,14) 2.8398 estimate D2E/DX2 ! ! R29 R(3,15) 2.842 estimate D2E/DX2 ! ! R30 R(3,24) 2.842 estimate D2E/DX2 ! ! R31 R(3,25) 2.8397 estimate D2E/DX2 ! ! R32 R(3,26) 2.8451 estimate D2E/DX2 ! ! R33 R(4,6) 2.7696 estimate D2E/DX2 ! ! R34 R(4,7) 2.7744 estimate D2E/DX2 ! ! R35 R(4,8) 2.7734 estimate D2E/DX2 ! ! R36 R(4,9) 2.7706 estimate D2E/DX2 ! ! R37 R(4,13) 2.6371 estimate D2E/DX2 ! ! R38 R(4,21) 2.846 estimate D2E/DX2 ! ! R39 R(4,22) 2.8425 estimate D2E/DX2 ! ! R40 R(4,27) 2.844 estimate D2E/DX2 ! ! R41 R(4,28) 2.8423 estimate D2E/DX2 ! ! R42 R(4,29) 2.8419 estimate D2E/DX2 ! ! R43 R(5,7) 2.7743 estimate D2E/DX2 ! ! R44 R(5,10) 2.7709 estimate D2E/DX2 ! ! R45 R(5,12) 2.7732 estimate D2E/DX2 ! ! R46 R(5,13) 2.637 estimate D2E/DX2 ! ! R47 R(5,16) 2.8426 estimate D2E/DX2 ! ! R48 R(5,17) 2.8442 estimate D2E/DX2 ! ! R49 R(5,19) 2.8427 estimate D2E/DX2 ! ! R50 R(5,20) 2.8458 estimate D2E/DX2 ! ! R51 R(5,30) 2.8417 estimate D2E/DX2 ! ! R52 R(6,8) 2.7709 estimate D2E/DX2 ! ! R53 R(6,9) 2.7732 estimate D2E/DX2 ! ! R54 R(6,11) 2.7743 estimate D2E/DX2 ! ! R55 R(6,13) 2.637 estimate D2E/DX2 ! ! R56 R(6,24) 2.8427 estimate D2E/DX2 ! ! R57 R(6,25) 2.8458 estimate D2E/DX2 ! ! R58 R(6,27) 2.8426 estimate D2E/DX2 ! ! R59 R(6,28) 2.8442 estimate D2E/DX2 ! ! R60 R(6,31) 2.8417 estimate D2E/DX2 ! ! R61 R(7,8) 2.7716 estimate D2E/DX2 ! ! R62 R(7,12) 2.7719 estimate D2E/DX2 ! ! R63 R(7,13) 2.6362 estimate D2E/DX2 ! ! R64 R(7,20) 2.843 estimate D2E/DX2 ! ! R65 R(7,21) 2.8428 estimate D2E/DX2 ! ! R66 R(7,29) 2.8422 estimate D2E/DX2 ! ! R67 R(7,30) 2.8424 estimate D2E/DX2 ! ! R68 R(7,32) 2.8429 estimate D2E/DX2 ! ! R69 R(8,12) 2.7711 estimate D2E/DX2 ! ! R70 R(8,13) 2.636 estimate D2E/DX2 ! ! R71 R(8,24) 2.8435 estimate D2E/DX2 ! ! R72 R(8,26) 2.8406 estimate D2E/DX2 ! ! R73 R(8,27) 2.8441 estimate D2E/DX2 ! ! R74 R(8,29) 2.8403 estimate D2E/DX2 ! ! R75 R(8,32) 2.8464 estimate D2E/DX2 ! ! R76 R(9,10) 2.7711 estimate D2E/DX2 ! ! R77 R(9,11) 2.7719 estimate D2E/DX2 ! ! R78 R(9,13) 2.6361 estimate D2E/DX2 ! ! R79 R(9,22) 2.8434 estimate D2E/DX2 ! ! R80 R(9,23) 2.8408 estimate D2E/DX2 ! ! R81 R(9,28) 2.8438 estimate D2E/DX2 ! ! R82 R(9,31) 2.8403 estimate D2E/DX2 ! ! R83 R(9,33) 2.8465 estimate D2E/DX2 ! ! R84 R(10,11) 2.7716 estimate D2E/DX2 ! ! R85 R(10,13) 2.636 estimate D2E/DX2 ! ! R86 R(10,16) 2.8441 estimate D2E/DX2 ! ! R87 R(10,18) 2.8403 estimate D2E/DX2 ! ! R88 R(10,19) 2.8435 estimate D2E/DX2 ! ! R89 R(10,23) 2.8406 estimate D2E/DX2 ! ! R90 R(10,33) 2.8464 estimate D2E/DX2 ! ! R91 R(11,13) 2.6362 estimate D2E/DX2 ! ! R92 R(11,14) 2.8428 estimate D2E/DX2 ! ! R93 R(11,18) 2.8422 estimate D2E/DX2 ! ! R94 R(11,25) 2.843 estimate D2E/DX2 ! ! R95 R(11,31) 2.8424 estimate D2E/DX2 ! ! R96 R(11,33) 2.8429 estimate D2E/DX2 ! ! R97 R(12,13) 2.6361 estimate D2E/DX2 ! ! R98 R(12,15) 2.8434 estimate D2E/DX2 ! ! R99 R(12,17) 2.8438 estimate D2E/DX2 ! ! R100 R(12,26) 2.8408 estimate D2E/DX2 ! ! R101 R(12,30) 2.8403 estimate D2E/DX2 ! ! R102 R(12,32) 2.8465 estimate D2E/DX2 ! ! R103 R(14,15) 3.1703 estimate D2E/DX2 ! ! R104 R(14,18) 3.1759 estimate D2E/DX2 ! ! R105 R(14,25) 3.1651 estimate D2E/DX2 ! ! R106 R(15,17) 3.1738 estimate D2E/DX2 ! ! R107 R(15,26) 3.1726 estimate D2E/DX2 ! ! R108 R(16,17) 3.1763 estimate D2E/DX2 ! ! R109 R(16,18) 3.1683 estimate D2E/DX2 ! ! R110 R(16,19) 3.1735 estimate D2E/DX2 ! ! R111 R(17,30) 3.1683 estimate D2E/DX2 ! ! R112 R(18,33) 3.1712 estimate D2E/DX2 ! ! R113 R(19,20) 3.1705 estimate D2E/DX2 ! ! R114 R(19,23) 3.1726 estimate D2E/DX2 ! ! R115 R(20,21) 3.1651 estimate D2E/DX2 ! ! R116 R(20,30) 3.1758 estimate D2E/DX2 ! ! R117 R(21,22) 3.1703 estimate D2E/DX2 ! ! R118 R(21,29) 3.1759 estimate D2E/DX2 ! ! R119 R(22,23) 3.1726 estimate D2E/DX2 ! ! R120 R(22,28) 3.1738 estimate D2E/DX2 ! ! R121 R(23,33) 3.1724 estimate D2E/DX2 ! ! R122 R(24,25) 3.1705 estimate D2E/DX2 ! ! R123 R(24,26) 3.1726 estimate D2E/DX2 ! ! R124 R(24,27) 3.1735 estimate D2E/DX2 ! ! R125 R(25,31) 3.1758 estimate D2E/DX2 ! ! R126 R(26,32) 3.1724 estimate D2E/DX2 ! ! R127 R(27,28) 3.1763 estimate D2E/DX2 ! ! R128 R(27,29) 3.1683 estimate D2E/DX2 ! ! R129 R(28,31) 3.1683 estimate D2E/DX2 ! ! R130 R(29,32) 3.1712 estimate D2E/DX2 ! ! R131 R(30,32) 3.1712 estimate D2E/DX2 ! ! R132 R(31,33) 3.1712 estimate D2E/DX2 ! ! A1 A(3,1,5) 108.0582 estimate D2E/DX2 ! ! A2 A(3,1,10) 107.9257 estimate D2E/DX2 ! ! A3 A(3,1,17) 114.5674 estimate D2E/DX2 ! ! A4 A(3,1,18) 114.4671 estimate D2E/DX2 ! ! A5 A(5,1,11) 107.9724 estimate D2E/DX2 ! ! A6 A(5,1,15) 114.6488 estimate D2E/DX2 ! ! A7 A(5,1,18) 114.4294 estimate D2E/DX2 ! ! A8 A(10,1,12) 107.9999 estimate D2E/DX2 ! ! A9 A(10,1,14) 114.4519 estimate D2E/DX2 ! ! A10 A(10,1,17) 114.6066 estimate D2E/DX2 ! ! A11 A(11,1,12) 107.962 estimate D2E/DX2 ! ! A12 A(11,1,15) 114.4445 estimate D2E/DX2 ! ! A13 A(11,1,16) 114.4483 estimate D2E/DX2 ! ! A14 A(12,1,14) 114.4354 estimate D2E/DX2 ! ! A15 A(12,1,16) 114.6347 estimate D2E/DX2 ! ! A16 A(13,1,14) 108.2285 estimate D2E/DX2 ! ! A17 A(13,1,15) 108.3561 estimate D2E/DX2 ! ! A18 A(13,1,16) 108.3756 estimate D2E/DX2 ! ! A19 A(13,1,17) 108.426 estimate D2E/DX2 ! ! A20 A(13,1,18) 108.2791 estimate D2E/DX2 ! ! A21 A(14,1,16) 129.035 estimate D2E/DX2 ! ! A22 A(14,1,17) 129.0362 estimate D2E/DX2 ! ! A23 A(15,1,16) 129.1463 estimate D2E/DX2 ! ! A24 A(15,1,18) 129.012 estimate D2E/DX2 ! ! A25 A(17,1,18) 129.0357 estimate D2E/DX2 ! ! A26 A(4,2,5) 108.0616 estimate D2E/DX2 ! ! A27 A(4,2,10) 107.9601 estimate D2E/DX2 ! ! A28 A(4,2,20) 114.5878 estimate D2E/DX2 ! ! A29 A(4,2,23) 114.4229 estimate D2E/DX2 ! ! A30 A(5,2,9) 107.9697 estimate D2E/DX2 ! ! A31 A(5,2,21) 114.5817 estimate D2E/DX2 ! ! A32 A(5,2,23) 114.435 estimate D2E/DX2 ! ! A33 A(7,2,9) 107.994 estimate D2E/DX2 ! ! A34 A(7,2,10) 108.0012 estimate D2E/DX2 ! ! A35 A(7,2,19) 114.5579 estimate D2E/DX2 ! ! A36 A(7,2,22) 114.5459 estimate D2E/DX2 ! ! A37 A(9,2,19) 114.5177 estimate D2E/DX2 ! ! A38 A(9,2,21) 114.5836 estimate D2E/DX2 ! ! A39 A(10,2,20) 114.5953 estimate D2E/DX2 ! ! A40 A(10,2,22) 114.5131 estimate D2E/DX2 ! ! A41 A(13,2,19) 108.3897 estimate D2E/DX2 ! ! A42 A(13,2,20) 108.4322 estimate D2E/DX2 ! ! A43 A(13,2,21) 108.4288 estimate D2E/DX2 ! ! A44 A(13,2,22) 108.3877 estimate D2E/DX2 ! ! A45 A(13,2,23) 108.2642 estimate D2E/DX2 ! ! A46 A(19,2,21) 128.9429 estimate D2E/DX2 ! ! A47 A(19,2,22) 128.9527 estimate D2E/DX2 ! ! A48 A(20,2,22) 128.9368 estimate D2E/DX2 ! ! A49 A(20,2,23) 129.0536 estimate D2E/DX2 ! ! A50 A(21,2,23) 129.0496 estimate D2E/DX2 ! ! A51 A(1,3,6) 108.0616 estimate D2E/DX2 ! ! A52 A(1,3,8) 107.9601 estimate D2E/DX2 ! ! A53 A(1,3,25) 114.5878 estimate D2E/DX2 ! ! A54 A(1,3,26) 114.4229 estimate D2E/DX2 ! ! A55 A(6,3,12) 107.9697 estimate D2E/DX2 ! ! A56 A(6,3,14) 114.5817 estimate D2E/DX2 ! ! A57 A(6,3,26) 114.435 estimate D2E/DX2 ! ! A58 A(8,3,11) 108.0012 estimate D2E/DX2 ! ! A59 A(8,3,15) 114.5131 estimate D2E/DX2 ! ! A60 A(8,3,25) 114.5953 estimate D2E/DX2 ! ! A61 A(11,3,12) 107.994 estimate D2E/DX2 ! ! A62 A(11,3,15) 114.5459 estimate D2E/DX2 ! ! A63 A(11,3,24) 114.5579 estimate D2E/DX2 ! ! A64 A(12,3,14) 114.5836 estimate D2E/DX2 ! ! A65 A(12,3,24) 114.5177 estimate D2E/DX2 ! ! A66 A(13,3,14) 108.4288 estimate D2E/DX2 ! ! A67 A(13,3,15) 108.3877 estimate D2E/DX2 ! ! A68 A(13,3,24) 108.3897 estimate D2E/DX2 ! ! A69 A(13,3,25) 108.4322 estimate D2E/DX2 ! ! A70 A(13,3,26) 108.2642 estimate D2E/DX2 ! ! A71 A(14,3,24) 128.9429 estimate D2E/DX2 ! ! A72 A(14,3,26) 129.0496 estimate D2E/DX2 ! ! A73 A(15,3,24) 128.9527 estimate D2E/DX2 ! ! A74 A(15,3,25) 128.9368 estimate D2E/DX2 ! ! A75 A(25,3,26) 129.0536 estimate D2E/DX2 ! ! A76 A(2,4,6) 108.0582 estimate D2E/DX2 ! ! A77 A(2,4,8) 107.9257 estimate D2E/DX2 ! ! A78 A(2,4,28) 114.5674 estimate D2E/DX2 ! ! A79 A(2,4,29) 114.4671 estimate D2E/DX2 ! ! A80 A(6,4,7) 107.9724 estimate D2E/DX2 ! ! A81 A(6,4,22) 114.6488 estimate D2E/DX2 ! ! A82 A(6,4,29) 114.4294 estimate D2E/DX2 ! ! A83 A(7,4,9) 107.962 estimate D2E/DX2 ! ! A84 A(7,4,22) 114.4445 estimate D2E/DX2 ! ! A85 A(7,4,27) 114.4483 estimate D2E/DX2 ! ! A86 A(8,4,9) 107.9999 estimate D2E/DX2 ! ! A87 A(8,4,21) 114.4519 estimate D2E/DX2 ! ! A88 A(8,4,28) 114.6066 estimate D2E/DX2 ! ! A89 A(9,4,21) 114.4354 estimate D2E/DX2 ! ! A90 A(9,4,27) 114.6347 estimate D2E/DX2 ! ! A91 A(13,4,21) 108.2285 estimate D2E/DX2 ! ! A92 A(13,4,22) 108.3561 estimate D2E/DX2 ! ! A93 A(13,4,27) 108.3756 estimate D2E/DX2 ! ! A94 A(13,4,28) 108.426 estimate D2E/DX2 ! ! A95 A(13,4,29) 108.2791 estimate D2E/DX2 ! ! A96 A(21,4,27) 129.035 estimate D2E/DX2 ! ! A97 A(21,4,28) 129.0362 estimate D2E/DX2 ! ! A98 A(22,4,27) 129.1463 estimate D2E/DX2 ! ! A99 A(22,4,29) 129.012 estimate D2E/DX2 ! ! A100 A(28,4,29) 129.0357 estimate D2E/DX2 ! ! A101 A(1,5,2) 108.0645 estimate D2E/DX2 ! ! A102 A(1,5,7) 107.9774 estimate D2E/DX2 ! ! A103 A(1,5,19) 114.6381 estimate D2E/DX2 ! ! A104 A(1,5,30) 114.4284 estimate D2E/DX2 ! ! A105 A(2,5,12) 107.9425 estimate D2E/DX2 ! ! A106 A(2,5,16) 114.5596 estimate D2E/DX2 ! ! A107 A(2,5,30) 114.479 estimate D2E/DX2 ! ! A108 A(7,5,10) 107.9575 estimate D2E/DX2 ! ! A109 A(7,5,17) 114.4561 estimate D2E/DX2 ! ! A110 A(7,5,19) 114.4544 estimate D2E/DX2 ! ! A111 A(10,5,12) 107.9975 estimate D2E/DX2 ! ! A112 A(10,5,17) 114.6294 estimate D2E/DX2 ! ! A113 A(10,5,20) 114.4356 estimate D2E/DX2 ! ! A114 A(12,5,16) 114.5951 estimate D2E/DX2 ! ! A115 A(12,5,20) 114.4682 estimate D2E/DX2 ! ! A116 A(13,5,16) 108.4191 estimate D2E/DX2 ! ! A117 A(13,5,17) 108.3751 estimate D2E/DX2 ! ! A118 A(13,5,19) 108.3555 estimate D2E/DX2 ! ! A119 A(13,5,20) 108.2398 estimate D2E/DX2 ! ! A120 A(13,5,30) 108.2899 estimate D2E/DX2 ! ! A121 A(16,5,20) 129.0294 estimate D2E/DX2 ! ! A122 A(16,5,30) 129.0301 estimate D2E/DX2 ! ! A123 A(17,5,19) 129.1318 estimate D2E/DX2 ! ! A124 A(17,5,20) 129.037 estimate D2E/DX2 ! ! A125 A(19,5,30) 129.0174 estimate D2E/DX2 ! ! A126 A(3,6,4) 108.0645 estimate D2E/DX2 ! ! A127 A(3,6,9) 107.9425 estimate D2E/DX2 ! ! A128 A(3,6,27) 114.5596 estimate D2E/DX2 ! ! A129 A(3,6,31) 114.479 estimate D2E/DX2 ! ! A130 A(4,6,11) 107.9774 estimate D2E/DX2 ! ! A131 A(4,6,24) 114.6381 estimate D2E/DX2 ! ! A132 A(4,6,31) 114.4284 estimate D2E/DX2 ! ! A133 A(8,6,9) 107.9975 estimate D2E/DX2 ! ! A134 A(8,6,11) 107.9575 estimate D2E/DX2 ! ! A135 A(8,6,25) 114.4356 estimate D2E/DX2 ! ! A136 A(8,6,28) 114.6294 estimate D2E/DX2 ! ! A137 A(9,6,25) 114.4682 estimate D2E/DX2 ! ! A138 A(9,6,27) 114.5951 estimate D2E/DX2 ! ! A139 A(11,6,24) 114.4544 estimate D2E/DX2 ! ! A140 A(11,6,28) 114.4561 estimate D2E/DX2 ! ! A141 A(13,6,24) 108.3555 estimate D2E/DX2 ! ! A142 A(13,6,25) 108.2398 estimate D2E/DX2 ! ! A143 A(13,6,27) 108.4191 estimate D2E/DX2 ! ! A144 A(13,6,28) 108.3751 estimate D2E/DX2 ! ! A145 A(13,6,31) 108.2899 estimate D2E/DX2 ! ! A146 A(24,6,28) 129.1318 estimate D2E/DX2 ! ! A147 A(24,6,31) 129.0174 estimate D2E/DX2 ! ! A148 A(25,6,27) 129.0294 estimate D2E/DX2 ! ! A149 A(25,6,28) 129.037 estimate D2E/DX2 ! ! A150 A(27,6,31) 129.0301 estimate D2E/DX2 ! ! A151 A(2,7,8) 108.0137 estimate D2E/DX2 ! ! A152 A(2,7,12) 108.0057 estimate D2E/DX2 ! ! A153 A(2,7,29) 114.4994 estimate D2E/DX2 ! ! A154 A(2,7,30) 114.4859 estimate D2E/DX2 ! ! A155 A(4,7,5) 107.9755 estimate D2E/DX2 ! ! A156 A(4,7,12) 107.9874 estimate D2E/DX2 ! ! A157 A(4,7,20) 114.4397 estimate D2E/DX2 ! ! A158 A(4,7,32) 114.5853 estimate D2E/DX2 ! ! A159 A(5,7,8) 107.983 estimate D2E/DX2 ! ! A160 A(5,7,21) 114.4364 estimate D2E/DX2 ! ! A161 A(5,7,32) 114.5747 estimate D2E/DX2 ! ! A162 A(8,7,21) 114.6125 estimate D2E/DX2 ! ! A163 A(8,7,30) 114.482 estimate D2E/DX2 ! ! A164 A(12,7,20) 114.5968 estimate D2E/DX2 ! ! A165 A(12,7,29) 114.4884 estimate D2E/DX2 ! ! A166 A(13,7,20) 108.3433 estimate D2E/DX2 ! ! A167 A(13,7,21) 108.3484 estimate D2E/DX2 ! ! A168 A(13,7,29) 108.2952 estimate D2E/DX2 ! ! A169 A(13,7,30) 108.2889 estimate D2E/DX2 ! ! A170 A(13,7,32) 108.4704 estimate D2E/DX2 ! ! A171 A(20,7,29) 129.0135 estimate D2E/DX2 ! ! A172 A(20,7,32) 129.0067 estimate D2E/DX2 ! ! A173 A(21,7,30) 129.0062 estimate D2E/DX2 ! ! A174 A(21,7,32) 129.0164 estimate D2E/DX2 ! ! A175 A(29,7,30) 129.1097 estimate D2E/DX2 ! ! A176 A(3,8,4) 107.9767 estimate D2E/DX2 ! ! A177 A(3,8,7) 108.0213 estimate D2E/DX2 ! ! A178 A(3,8,27) 114.5359 estimate D2E/DX2 ! ! A179 A(3,8,32) 114.6166 estimate D2E/DX2 ! ! A180 A(4,8,12) 108.0402 estimate D2E/DX2 ! ! A181 A(4,8,24) 114.4897 estimate D2E/DX2 ! ! A182 A(4,8,32) 114.5074 estimate D2E/DX2 ! ! A183 A(6,8,7) 108.015 estimate D2E/DX2 ! ! A184 A(6,8,12) 108.0514 estimate D2E/DX2 ! ! A185 A(6,8,26) 114.636 estimate D2E/DX2 ! ! A186 A(6,8,29) 114.4391 estimate D2E/DX2 ! ! A187 A(7,8,26) 114.4893 estimate D2E/DX2 ! ! A188 A(7,8,27) 114.5322 estimate D2E/DX2 ! ! A189 A(12,8,24) 114.5026 estimate D2E/DX2 ! ! A190 A(12,8,29) 114.5749 estimate D2E/DX2 ! ! A191 A(13,8,24) 108.358 estimate D2E/DX2 ! ! A192 A(13,8,26) 108.4109 estimate D2E/DX2 ! ! A193 A(13,8,27) 108.4021 estimate D2E/DX2 ! ! A194 A(13,8,29) 108.356 estimate D2E/DX2 ! ! A195 A(13,8,32) 108.3756 estimate D2E/DX2 ! ! A196 A(24,8,29) 128.9924 estimate D2E/DX2 ! ! A197 A(24,8,32) 129.0524 estimate D2E/DX2 ! ! A198 A(26,8,27) 129.0062 estimate D2E/DX2 ! ! A199 A(26,8,29) 128.9725 estimate D2E/DX2 ! ! A200 A(27,8,32) 128.9117 estimate D2E/DX2 ! ! A201 A(2,9,6) 107.9798 estimate D2E/DX2 ! ! A202 A(2,9,11) 108.0059 estimate D2E/DX2 ! ! A203 A(2,9,28) 114.5471 estimate D2E/DX2 ! ! A204 A(2,9,33) 114.6065 estimate D2E/DX2 ! ! A205 A(4,9,10) 108.0536 estimate D2E/DX2 ! ! A206 A(4,9,11) 108.0163 estimate D2E/DX2 ! ! A207 A(4,9,23) 114.6393 estimate D2E/DX2 ! ! A208 A(4,9,31) 114.4406 estimate D2E/DX2 ! ! A209 A(6,9,10) 108.0298 estimate D2E/DX2 ! ! A210 A(6,9,22) 114.5056 estimate D2E/DX2 ! ! A211 A(6,9,33) 114.4973 estimate D2E/DX2 ! ! A212 A(10,9,22) 114.4948 estimate D2E/DX2 ! ! A213 A(10,9,31) 114.5663 estimate D2E/DX2 ! ! A214 A(11,9,23) 114.4747 estimate D2E/DX2 ! ! A215 A(11,9,28) 114.5406 estimate D2E/DX2 ! ! A216 A(13,9,22) 108.3553 estimate D2E/DX2 ! ! A217 A(13,9,23) 108.4026 estimate D2E/DX2 ! ! A218 A(13,9,28) 108.4081 estimate D2E/DX2 ! ! A219 A(13,9,31) 108.3529 estimate D2E/DX2 ! ! A220 A(13,9,33) 108.3685 estimate D2E/DX2 ! ! A221 A(22,9,31) 129.0086 estimate D2E/DX2 ! ! A222 A(22,9,33) 129.0513 estimate D2E/DX2 ! ! A223 A(23,9,28) 129.0131 estimate D2E/DX2 ! ! A224 A(23,9,31) 128.9714 estimate D2E/DX2 ! ! A225 A(28,9,33) 128.912 estimate D2E/DX2 ! ! A226 A(1,10,2) 107.9767 estimate D2E/DX2 ! ! A227 A(1,10,9) 108.0402 estimate D2E/DX2 ! ! A228 A(1,10,19) 114.4897 estimate D2E/DX2 ! ! A229 A(1,10,33) 114.5074 estimate D2E/DX2 ! ! A230 A(2,10,11) 108.0213 estimate D2E/DX2 ! ! A231 A(2,10,16) 114.5359 estimate D2E/DX2 ! ! A232 A(2,10,33) 114.6166 estimate D2E/DX2 ! ! A233 A(5,10,9) 108.0514 estimate D2E/DX2 ! ! A234 A(5,10,11) 108.015 estimate D2E/DX2 ! ! A235 A(5,10,18) 114.4391 estimate D2E/DX2 ! ! A236 A(5,10,23) 114.636 estimate D2E/DX2 ! ! A237 A(9,10,18) 114.5749 estimate D2E/DX2 ! ! A238 A(9,10,19) 114.5026 estimate D2E/DX2 ! ! A239 A(11,10,16) 114.5322 estimate D2E/DX2 ! ! A240 A(11,10,23) 114.4893 estimate D2E/DX2 ! ! A241 A(13,10,16) 108.4021 estimate D2E/DX2 ! ! A242 A(13,10,18) 108.356 estimate D2E/DX2 ! ! A243 A(13,10,19) 108.358 estimate D2E/DX2 ! ! A244 A(13,10,23) 108.4109 estimate D2E/DX2 ! ! A245 A(13,10,33) 108.3756 estimate D2E/DX2 ! ! A246 A(16,10,23) 129.0062 estimate D2E/DX2 ! ! A247 A(16,10,33) 128.9117 estimate D2E/DX2 ! ! A248 A(18,10,19) 128.9924 estimate D2E/DX2 ! ! A249 A(18,10,23) 128.9725 estimate D2E/DX2 ! ! A250 A(19,10,33) 129.0524 estimate D2E/DX2 ! ! A251 A(1,11,6) 107.9755 estimate D2E/DX2 ! ! A252 A(1,11,9) 107.9874 estimate D2E/DX2 ! ! A253 A(1,11,25) 114.4397 estimate D2E/DX2 ! ! A254 A(1,11,33) 114.5853 estimate D2E/DX2 ! ! A255 A(3,11,9) 108.0057 estimate D2E/DX2 ! ! A256 A(3,11,10) 108.0137 estimate D2E/DX2 ! ! A257 A(3,11,18) 114.4994 estimate D2E/DX2 ! ! A258 A(3,11,31) 114.4859 estimate D2E/DX2 ! ! A259 A(6,11,10) 107.983 estimate D2E/DX2 ! ! A260 A(6,11,14) 114.4364 estimate D2E/DX2 ! ! A261 A(6,11,33) 114.5747 estimate D2E/DX2 ! ! A262 A(9,11,18) 114.4884 estimate D2E/DX2 ! ! A263 A(9,11,25) 114.5968 estimate D2E/DX2 ! ! A264 A(10,11,14) 114.6125 estimate D2E/DX2 ! ! A265 A(10,11,31) 114.482 estimate D2E/DX2 ! ! A266 A(13,11,14) 108.3484 estimate D2E/DX2 ! ! A267 A(13,11,18) 108.2952 estimate D2E/DX2 ! ! A268 A(13,11,25) 108.3433 estimate D2E/DX2 ! ! A269 A(13,11,31) 108.2889 estimate D2E/DX2 ! ! A270 A(13,11,33) 108.4704 estimate D2E/DX2 ! ! A271 A(14,11,31) 129.0062 estimate D2E/DX2 ! ! A272 A(14,11,33) 129.0164 estimate D2E/DX2 ! ! A273 A(18,11,25) 129.0135 estimate D2E/DX2 ! ! A274 A(18,11,31) 129.1097 estimate D2E/DX2 ! ! A275 A(25,11,33) 129.0067 estimate D2E/DX2 ! ! A276 A(1,12,7) 108.0163 estimate D2E/DX2 ! ! A277 A(1,12,8) 108.0536 estimate D2E/DX2 ! ! A278 A(1,12,26) 114.6393 estimate D2E/DX2 ! ! A279 A(1,12,30) 114.4406 estimate D2E/DX2 ! ! A280 A(3,12,5) 107.9798 estimate D2E/DX2 ! ! A281 A(3,12,7) 108.0059 estimate D2E/DX2 ! ! A282 A(3,12,17) 114.5471 estimate D2E/DX2 ! ! A283 A(3,12,32) 114.6065 estimate D2E/DX2 ! ! A284 A(5,12,8) 108.0298 estimate D2E/DX2 ! ! A285 A(5,12,15) 114.5056 estimate D2E/DX2 ! ! A286 A(5,12,32) 114.4973 estimate D2E/DX2 ! ! A287 A(7,12,17) 114.5406 estimate D2E/DX2 ! ! A288 A(7,12,26) 114.4747 estimate D2E/DX2 ! ! A289 A(8,12,15) 114.4948 estimate D2E/DX2 ! ! A290 A(8,12,30) 114.5663 estimate D2E/DX2 ! ! A291 A(13,12,15) 108.3553 estimate D2E/DX2 ! ! A292 A(13,12,17) 108.4081 estimate D2E/DX2 ! ! A293 A(13,12,26) 108.4026 estimate D2E/DX2 ! ! A294 A(13,12,30) 108.3529 estimate D2E/DX2 ! ! A295 A(13,12,32) 108.3685 estimate D2E/DX2 ! ! A296 A(15,12,30) 129.0086 estimate D2E/DX2 ! ! A297 A(15,12,32) 129.0513 estimate D2E/DX2 ! ! A298 A(17,12,26) 129.0131 estimate D2E/DX2 ! ! A299 A(17,12,32) 128.912 estimate D2E/DX2 ! ! A300 A(26,12,30) 128.9714 estimate D2E/DX2 ! ! A301 A(1,13,2) 116.5515 estimate D2E/DX2 ! ! A302 A(1,13,6) 116.6453 estimate D2E/DX2 ! ! A303 A(1,13,7) 116.5119 estimate D2E/DX2 ! ! A304 A(1,13,8) 116.5341 estimate D2E/DX2 ! ! A305 A(1,13,9) 116.6095 estimate D2E/DX2 ! ! A306 A(2,13,6) 116.5582 estimate D2E/DX2 ! ! A307 A(2,13,8) 116.5648 estimate D2E/DX2 ! ! A308 A(2,13,11) 116.5732 estimate D2E/DX2 ! ! A309 A(2,13,12) 116.5612 estimate D2E/DX2 ! ! A310 A(3,13,4) 116.5515 estimate D2E/DX2 ! ! A311 A(3,13,5) 116.5582 estimate D2E/DX2 ! ! A312 A(3,13,7) 116.5732 estimate D2E/DX2 ! ! A313 A(3,13,9) 116.5612 estimate D2E/DX2 ! ! A314 A(3,13,10) 116.5648 estimate D2E/DX2 ! ! A315 A(4,13,5) 116.6453 estimate D2E/DX2 ! ! A316 A(4,13,10) 116.5341 estimate D2E/DX2 ! ! A317 A(4,13,11) 116.5119 estimate D2E/DX2 ! ! A318 A(4,13,12) 116.6095 estimate D2E/DX2 ! ! A319 A(5,13,8) 116.5981 estimate D2E/DX2 ! ! A320 A(5,13,9) 116.5406 estimate D2E/DX2 ! ! A321 A(5,13,11) 116.5137 estimate D2E/DX2 ! ! A322 A(6,13,7) 116.5137 estimate D2E/DX2 ! ! A323 A(6,13,10) 116.5981 estimate D2E/DX2 ! ! A324 A(6,13,12) 116.5406 estimate D2E/DX2 ! ! A325 A(7,13,9) 116.5626 estimate D2E/DX2 ! ! A326 A(7,13,10) 116.5689 estimate D2E/DX2 ! ! A327 A(8,13,9) 116.582 estimate D2E/DX2 ! ! A328 A(8,13,11) 116.5689 estimate D2E/DX2 ! ! A329 A(10,13,12) 116.582 estimate D2E/DX2 ! ! A330 A(11,13,12) 116.5626 estimate D2E/DX2 ! ! A331 A(1,14,25) 103.4459 estimate D2E/DX2 ! ! A332 A(3,14,18) 103.2787 estimate D2E/DX2 ! ! A333 A(11,14,15) 103.3831 estimate D2E/DX2 ! ! A334 A(15,14,18) 107.9004 estimate D2E/DX2 ! ! A335 A(15,14,25) 108.0454 estimate D2E/DX2 ! ! A336 A(18,14,25) 108.0512 estimate D2E/DX2 ! ! A337 A(1,15,26) 103.3442 estimate D2E/DX2 ! ! A338 A(3,15,17) 103.3725 estimate D2E/DX2 ! ! A339 A(12,15,14) 103.3505 estimate D2E/DX2 ! ! A340 A(14,15,17) 108.077 estimate D2E/DX2 ! ! A341 A(14,15,26) 108.0196 estimate D2E/DX2 ! ! A342 A(17,15,26) 107.9007 estimate D2E/DX2 ! ! A343 A(1,16,19) 103.31 estimate D2E/DX2 ! ! A344 A(5,16,18) 103.2831 estimate D2E/DX2 ! ! A345 A(10,16,17) 103.3041 estimate D2E/DX2 ! ! A346 A(17,16,18) 107.9511 estimate D2E/DX2 ! ! A347 A(17,16,19) 107.9551 estimate D2E/DX2 ! ! A348 A(18,16,19) 107.9789 estimate D2E/DX2 ! ! A349 A(1,17,30) 103.2827 estimate D2E/DX2 ! ! A350 A(5,17,15) 103.3063 estimate D2E/DX2 ! ! A351 A(12,17,16) 103.3037 estimate D2E/DX2 ! ! A352 A(15,17,16) 107.9513 estimate D2E/DX2 ! ! A353 A(15,17,30) 107.9818 estimate D2E/DX2 ! ! A354 A(16,17,30) 107.9488 estimate D2E/DX2 ! ! A355 A(1,18,33) 103.5058 estimate D2E/DX2 ! ! A356 A(10,18,14) 103.3716 estimate D2E/DX2 ! ! A357 A(11,18,16) 103.4889 estimate D2E/DX2 ! ! A358 A(14,18,16) 108.1203 estimate D2E/DX2 ! ! A359 A(14,18,33) 107.9152 estimate D2E/DX2 ! ! A360 A(16,18,33) 108.1682 estimate D2E/DX2 ! ! A361 A(2,19,16) 103.373 estimate D2E/DX2 ! ! A362 A(5,19,23) 103.3426 estimate D2E/DX2 ! ! A363 A(10,19,20) 103.3471 estimate D2E/DX2 ! ! A364 A(16,19,20) 108.0757 estimate D2E/DX2 ! ! A365 A(16,19,23) 107.9062 estimate D2E/DX2 ! ! A366 A(20,19,23) 108.0156 estimate D2E/DX2 ! ! A367 A(2,20,30) 103.2783 estimate D2E/DX2 ! ! A368 A(5,20,21) 103.4406 estimate D2E/DX2 ! ! A369 A(7,20,19) 103.3826 estimate D2E/DX2 ! ! A370 A(19,20,21) 108.046 estimate D2E/DX2 ! ! A371 A(19,20,30) 107.8993 estimate D2E/DX2 ! ! A372 A(21,20,30) 108.0499 estimate D2E/DX2 ! ! A373 A(2,21,29) 103.2787 estimate D2E/DX2 ! ! A374 A(4,21,20) 103.4459 estimate D2E/DX2 ! ! A375 A(7,21,22) 103.3831 estimate D2E/DX2 ! ! A376 A(20,21,22) 108.0454 estimate D2E/DX2 ! ! A377 A(20,21,29) 108.0512 estimate D2E/DX2 ! ! A378 A(22,21,29) 107.9004 estimate D2E/DX2 ! ! A379 A(2,22,28) 103.3725 estimate D2E/DX2 ! ! A380 A(4,22,23) 103.3442 estimate D2E/DX2 ! ! A381 A(9,22,21) 103.3505 estimate D2E/DX2 ! ! A382 A(21,22,23) 108.0196 estimate D2E/DX2 ! ! A383 A(21,22,28) 108.077 estimate D2E/DX2 ! ! A384 A(23,22,28) 107.9007 estimate D2E/DX2 ! ! A385 A(2,23,33) 103.451 estimate D2E/DX2 ! ! A386 A(9,23,19) 103.3582 estimate D2E/DX2 ! ! A387 A(10,23,22) 103.3542 estimate D2E/DX2 ! ! A388 A(19,23,22) 107.8732 estimate D2E/DX2 ! ! A389 A(19,23,33) 108.1055 estimate D2E/DX2 ! ! A390 A(22,23,33) 108.1064 estimate D2E/DX2 ! ! A391 A(3,24,27) 103.373 estimate D2E/DX2 ! ! A392 A(6,24,26) 103.3426 estimate D2E/DX2 ! ! A393 A(8,24,25) 103.3471 estimate D2E/DX2 ! ! A394 A(25,24,26) 108.0156 estimate D2E/DX2 ! ! A395 A(25,24,27) 108.0757 estimate D2E/DX2 ! ! A396 A(26,24,27) 107.9062 estimate D2E/DX2 ! ! A397 A(3,25,31) 103.2783 estimate D2E/DX2 ! ! A398 A(6,25,14) 103.4406 estimate D2E/DX2 ! ! A399 A(11,25,24) 103.3826 estimate D2E/DX2 ! ! A400 A(14,25,24) 108.046 estimate D2E/DX2 ! ! A401 A(14,25,31) 108.0499 estimate D2E/DX2 ! ! A402 A(24,25,31) 107.8993 estimate D2E/DX2 ! ! A403 A(3,26,32) 103.451 estimate D2E/DX2 ! ! A404 A(8,26,15) 103.3542 estimate D2E/DX2 ! ! A405 A(12,26,24) 103.3582 estimate D2E/DX2 ! ! A406 A(15,26,24) 107.8732 estimate D2E/DX2 ! ! A407 A(15,26,32) 108.1064 estimate D2E/DX2 ! ! A408 A(24,26,32) 108.1055 estimate D2E/DX2 ! ! A409 A(4,27,24) 103.31 estimate D2E/DX2 ! ! A410 A(6,27,29) 103.2831 estimate D2E/DX2 ! ! A411 A(8,27,28) 103.3041 estimate D2E/DX2 ! ! A412 A(24,27,28) 107.9551 estimate D2E/DX2 ! ! A413 A(24,27,29) 107.9789 estimate D2E/DX2 ! ! A414 A(28,27,29) 107.9511 estimate D2E/DX2 ! ! A415 A(4,28,31) 103.2827 estimate D2E/DX2 ! ! A416 A(6,28,22) 103.3063 estimate D2E/DX2 ! ! A417 A(9,28,27) 103.3037 estimate D2E/DX2 ! ! A418 A(22,28,27) 107.9513 estimate D2E/DX2 ! ! A419 A(22,28,31) 107.9818 estimate D2E/DX2 ! ! A420 A(27,28,31) 107.9488 estimate D2E/DX2 ! ! A421 A(4,29,32) 103.5058 estimate D2E/DX2 ! ! A422 A(7,29,27) 103.4889 estimate D2E/DX2 ! ! A423 A(8,29,21) 103.3716 estimate D2E/DX2 ! ! A424 A(21,29,27) 108.1203 estimate D2E/DX2 ! ! A425 A(21,29,32) 107.9152 estimate D2E/DX2 ! ! A426 A(27,29,32) 108.1682 estimate D2E/DX2 ! ! A427 A(5,30,32) 103.5021 estimate D2E/DX2 ! ! A428 A(7,30,17) 103.4905 estimate D2E/DX2 ! ! A429 A(12,30,20) 103.3754 estimate D2E/DX2 ! ! A430 A(17,30,20) 108.1212 estimate D2E/DX2 ! ! A431 A(17,30,32) 108.1647 estimate D2E/DX2 ! ! A432 A(20,30,32) 107.9194 estimate D2E/DX2 ! ! A433 A(6,31,33) 103.5021 estimate D2E/DX2 ! ! A434 A(9,31,25) 103.3754 estimate D2E/DX2 ! ! A435 A(11,31,28) 103.4905 estimate D2E/DX2 ! ! A436 A(25,31,28) 108.1212 estimate D2E/DX2 ! ! A437 A(25,31,33) 107.9194 estimate D2E/DX2 ! ! A438 A(28,31,33) 108.1647 estimate D2E/DX2 ! ! A439 A(7,32,26) 103.2411 estimate D2E/DX2 ! ! A440 A(8,32,30) 103.2341 estimate D2E/DX2 ! ! A441 A(12,32,29) 103.2368 estimate D2E/DX2 ! ! A442 A(26,32,29) 107.841 estimate D2E/DX2 ! ! A443 A(26,32,30) 107.8461 estimate D2E/DX2 ! ! A444 A(29,32,30) 108.0633 estimate D2E/DX2 ! ! A445 A(9,33,18) 103.2368 estimate D2E/DX2 ! ! A446 A(10,33,31) 103.2341 estimate D2E/DX2 ! ! A447 A(11,33,23) 103.2411 estimate D2E/DX2 ! ! A448 A(18,33,23) 107.841 estimate D2E/DX2 ! ! A449 A(18,33,31) 108.0633 estimate D2E/DX2 ! ! A450 A(23,33,31) 107.8461 estimate D2E/DX2 ! ! A451 L(3,1,16,2,-1) 166.6411 estimate D2E/DX2 ! ! A452 L(5,1,14,6,-1) 166.5493 estimate D2E/DX2 ! ! A453 L(10,1,15,6,-1) 168.4305 estimate D2E/DX2 ! ! A454 L(11,1,17,2,-1) 168.5631 estimate D2E/DX2 ! ! A455 L(12,1,18,2,-1) 168.473 estimate D2E/DX2 ! ! A456 L(4,2,19,1,-1) 166.6758 estimate D2E/DX2 ! ! A457 L(5,2,22,6,-1) 166.6754 estimate D2E/DX2 ! ! A458 L(7,2,23,1,-1) 168.4553 estimate D2E/DX2 ! ! A459 L(9,2,20,1,-1) 168.5975 estimate D2E/DX2 ! ! A460 L(10,2,21,6,-1) 168.5883 estimate D2E/DX2 ! ! A461 L(1,3,24,4,-1) 166.6758 estimate D2E/DX2 ! ! A462 L(6,3,15,5,-1) 166.6754 estimate D2E/DX2 ! ! A463 L(8,3,14,5,-1) 168.5883 estimate D2E/DX2 ! ! A464 L(11,3,26,4,-1) 168.4553 estimate D2E/DX2 ! ! A465 L(12,3,25,4,-1) 168.5975 estimate D2E/DX2 ! ! A466 L(2,4,27,3,-1) 166.6411 estimate D2E/DX2 ! ! A467 L(6,4,21,5,-1) 166.5493 estimate D2E/DX2 ! ! A468 L(7,4,28,3,-1) 168.5631 estimate D2E/DX2 ! ! A469 L(8,4,22,5,-1) 168.4305 estimate D2E/DX2 ! ! A470 L(9,4,29,3,-1) 168.473 estimate D2E/DX2 ! ! A471 L(1,5,20,4,-1) 166.5642 estimate D2E/DX2 ! ! A472 L(2,5,17,3,-1) 166.6458 estimate D2E/DX2 ! ! A473 L(7,5,16,3,-1) 168.56 estimate D2E/DX2 ! ! A474 L(10,5,30,3,-1) 168.475 estimate D2E/DX2 ! ! A475 L(12,5,19,4,-1) 168.4471 estimate D2E/DX2 ! ! A476 L(3,6,28,2,-1) 166.6458 estimate D2E/DX2 ! ! A477 L(4,6,25,1,-1) 166.5642 estimate D2E/DX2 ! ! A478 L(8,6,31,1,-1) 168.4652 estimate D2E/DX2 ! ! A479 L(9,6,24,1,-1) 168.4471 estimate D2E/DX2 ! ! A480 L(11,6,27,2,-1) 168.56 estimate D2E/DX2 ! ! A481 L(2,7,32,1,-1) 168.6331 estimate D2E/DX2 ! ! A482 L(4,7,30,1,-1) 166.5596 estimate D2E/DX2 ! ! A483 L(5,7,29,3,-1) 168.4649 estimate D2E/DX2 ! ! A484 L(8,7,20,1,-1) 168.5555 estimate D2E/DX2 ! ! A485 L(12,7,21,6,-1) 168.5666 estimate D2E/DX2 ! ! A486 L(3,8,29,2,-1) 166.6467 estimate D2E/DX2 ! ! A487 L(4,8,26,1,-1) 166.6966 estimate D2E/DX2 ! ! A488 L(6,8,32,1,-1) 168.6313 estimate D2E/DX2 ! ! A489 L(7,8,24,1,-1) 168.5328 estimate D2E/DX2 ! ! A490 L(12,8,27,2,-1) 168.577 estimate D2E/DX2 ! ! A491 L(2,9,31,1,-1) 168.5563 estimate D2E/DX2 ! ! A492 L(4,9,33,1,-1) 166.6894 estimate D2E/DX2 ! ! A493 L(6,9,23,1,-1) 168.5509 estimate D2E/DX2 ! ! A494 L(10,9,28,3,-1) 168.576 estimate D2E/DX2 ! ! A495 L(11,9,22,5,-1) 168.5164 estimate D2E/DX2 ! ! A496 L(1,10,23,4,-1) 166.6966 estimate D2E/DX2 ! ! A497 L(2,10,18,3,-1) 166.6467 estimate D2E/DX2 ! ! A498 L(5,10,33,3,-1) 168.5164 estimate D2E/DX2 ! ! A499 L(9,10,16,3,-1) 168.577 estimate D2E/DX2 ! ! A500 L(11,10,19,4,-1) 168.5328 estimate D2E/DX2 ! ! A501 L(1,11,31,2,-1) 168.463 estimate D2E/DX2 ! ! A502 L(3,11,33,2,-1) 166.7615 estimate D2E/DX2 ! ! A503 L(6,11,18,2,-1) 168.4649 estimate D2E/DX2 ! ! A504 L(9,11,14,5,-1) 168.5666 estimate D2E/DX2 ! ! A505 L(10,11,25,4,-1) 168.5555 estimate D2E/DX2 ! ! A506 L(1,12,32,2,-1) 168.514 estimate D2E/DX2 ! ! A507 L(3,12,30,2,-1) 166.6392 estimate D2E/DX2 ! ! A508 L(5,12,26,4,-1) 168.5509 estimate D2E/DX2 ! ! A509 L(7,12,15,6,-1) 168.5164 estimate D2E/DX2 ! ! A510 L(8,12,17,2,-1) 168.576 estimate D2E/DX2 ! ! A511 L(1,13,4,19,-1) 180.0 estimate D2E/DX2 ! ! A512 L(2,13,3,16,-1) 180.0 estimate D2E/DX2 ! ! A513 L(5,13,6,14,-1) 180.0 estimate D2E/DX2 ! ! A514 L(7,13,11,15,-1) 180.0 estimate D2E/DX2 ! ! A515 L(8,13,10,14,-1) 180.0 estimate D2E/DX2 ! ! A516 L(9,13,12,14,-1) 180.0 estimate D2E/DX2 ! ! A517 L(3,1,16,2,-2) 179.8646 estimate D2E/DX2 ! ! A518 L(5,1,14,6,-2) 180.0398 estimate D2E/DX2 ! ! A519 L(10,1,15,6,-2) 173.0761 estimate D2E/DX2 ! ! A520 L(11,1,17,2,-2) 187.0274 estimate D2E/DX2 ! ! A521 L(12,1,18,2,-2) 172.9299 estimate D2E/DX2 ! ! A522 L(4,2,19,1,-2) 180.0818 estimate D2E/DX2 ! ! A523 L(5,2,22,6,-2) 179.9306 estimate D2E/DX2 ! ! A524 L(7,2,23,1,-2) 187.0827 estimate D2E/DX2 ! ! A525 L(9,2,20,1,-2) 172.994 estimate D2E/DX2 ! ! A526 L(10,2,21,6,-2) 186.9987 estimate D2E/DX2 ! ! A527 L(1,3,24,4,-2) 179.9182 estimate D2E/DX2 ! ! A528 L(6,3,15,5,-2) 180.0694 estimate D2E/DX2 ! ! A529 L(8,3,14,5,-2) 173.0013 estimate D2E/DX2 ! ! A530 L(11,3,26,4,-2) 172.9173 estimate D2E/DX2 ! ! A531 L(12,3,25,4,-2) 187.006 estimate D2E/DX2 ! ! A532 L(2,4,27,3,-2) 180.1354 estimate D2E/DX2 ! ! A533 L(6,4,21,5,-2) 179.9602 estimate D2E/DX2 ! ! A534 L(7,4,28,3,-2) 172.9726 estimate D2E/DX2 ! ! A535 L(8,4,22,5,-2) 186.9239 estimate D2E/DX2 ! ! A536 L(9,4,29,3,-2) 187.0701 estimate D2E/DX2 ! ! A537 L(1,5,20,4,-2) 180.0366 estimate D2E/DX2 ! ! A538 L(2,5,17,3,-2) 179.8773 estimate D2E/DX2 ! ! A539 L(7,5,16,3,-2) 187.0305 estimate D2E/DX2 ! ! A540 L(10,5,30,3,-2) 172.9351 estimate D2E/DX2 ! ! A541 L(12,5,19,4,-2) 173.0617 estimate D2E/DX2 ! ! A542 L(3,6,28,2,-2) 180.1227 estimate D2E/DX2 ! ! A543 L(4,6,25,1,-2) 179.9634 estimate D2E/DX2 ! ! A544 L(8,6,31,1,-2) 172.9506 estimate D2E/DX2 ! ! A545 L(9,6,24,1,-2) 186.9383 estimate D2E/DX2 ! ! A546 L(11,6,27,2,-2) 172.9695 estimate D2E/DX2 ! ! A547 L(2,7,32,1,-2) 173.0414 estimate D2E/DX2 ! ! A548 L(4,7,30,1,-2) 180.0062 estimate D2E/DX2 ! ! A549 L(5,7,29,3,-2) 172.9382 estimate D2E/DX2 ! ! A550 L(8,7,20,1,-2) 187.1001 estimate D2E/DX2 ! ! A551 L(12,7,21,6,-2) 172.8898 estimate D2E/DX2 ! ! A552 L(3,8,29,2,-2) 180.0723 estimate D2E/DX2 ! ! A553 L(4,8,26,1,-2) 180.0155 estimate D2E/DX2 ! ! A554 L(6,8,32,1,-2) 187.094 estimate D2E/DX2 ! ! A555 L(7,8,24,1,-2) 172.9835 estimate D2E/DX2 ! ! A556 L(12,8,27,2,-2) 186.9938 estimate D2E/DX2 ! ! A557 L(2,9,31,1,-2) 187.0716 estimate D2E/DX2 ! ! A558 L(4,9,33,1,-2) 180.1206 estimate D2E/DX2 ! ! A559 L(6,9,23,1,-2) 173.0351 estimate D2E/DX2 ! ! A560 L(10,9,28,3,-2) 186.9903 estimate D2E/DX2 ! ! A561 L(11,9,22,5,-2) 172.9949 estimate D2E/DX2 ! ! A562 L(1,10,23,4,-2) 179.9845 estimate D2E/DX2 ! ! A563 L(2,10,18,3,-2) 179.9277 estimate D2E/DX2 ! ! A564 L(5,10,33,3,-2) 186.897 estimate D2E/DX2 ! ! A565 L(9,10,16,3,-2) 173.0062 estimate D2E/DX2 ! ! A566 L(11,10,19,4,-2) 187.0165 estimate D2E/DX2 ! ! A567 L(1,11,31,2,-2) 172.9306 estimate D2E/DX2 ! ! A568 L(3,11,33,2,-2) 179.9903 estimate D2E/DX2 ! ! A569 L(6,11,18,2,-2) 187.0618 estimate D2E/DX2 ! ! A570 L(9,11,14,5,-2) 187.1102 estimate D2E/DX2 ! ! A571 L(10,11,25,4,-2) 172.8999 estimate D2E/DX2 ! ! A572 L(1,12,32,2,-2) 186.8971 estimate D2E/DX2 ! ! A573 L(3,12,30,2,-2) 179.9422 estimate D2E/DX2 ! ! A574 L(5,12,26,4,-2) 186.9649 estimate D2E/DX2 ! ! A575 L(7,12,15,6,-2) 187.0051 estimate D2E/DX2 ! ! A576 L(8,12,17,2,-2) 173.0097 estimate D2E/DX2 ! ! A577 L(1,13,4,19,-2) 180.0 estimate D2E/DX2 ! ! A578 L(2,13,3,16,-2) 180.0 estimate D2E/DX2 ! ! A579 L(5,13,6,14,-2) 180.0 estimate D2E/DX2 ! ! A580 L(7,13,11,15,-2) 180.0 estimate D2E/DX2 ! ! A581 L(8,13,10,14,-2) 180.0 estimate D2E/DX2 ! ! A582 L(9,13,12,14,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,3,6) -63.2959 estimate D2E/DX2 ! ! D2 D(5,1,3,8) 0.1069 estimate D2E/DX2 ! ! D3 D(5,1,3,25) -128.9048 estimate D2E/DX2 ! ! D4 D(5,1,3,26) 65.4559 estimate D2E/DX2 ! ! D5 D(10,1,3,6) 0.1195 estimate D2E/DX2 ! ! D6 D(10,1,3,8) 63.5222 estimate D2E/DX2 ! ! D7 D(10,1,3,25) -65.4895 estimate D2E/DX2 ! ! D8 D(10,1,3,26) 128.8712 estimate D2E/DX2 ! ! D9 D(17,1,3,6) -128.8621 estimate D2E/DX2 ! ! D10 D(17,1,3,8) -65.4594 estimate D2E/DX2 ! ! D11 D(17,1,3,25) 165.5289 estimate D2E/DX2 ! ! D12 D(17,1,3,26) -0.1104 estimate D2E/DX2 ! ! D13 D(18,1,3,6) 65.4801 estimate D2E/DX2 ! ! D14 D(18,1,3,8) 128.8829 estimate D2E/DX2 ! ! D15 D(18,1,3,25) -0.1288 estimate D2E/DX2 ! ! D16 D(18,1,3,26) -165.7681 estimate D2E/DX2 ! ! D17 D(3,1,20,21) 30.694 estimate D2E/DX2 ! ! D18 D(11,1,20,21) -30.7889 estimate D2E/DX2 ! ! D19 D(15,1,20,21) 93.9597 estimate D2E/DX2 ! ! D20 D(18,1,20,21) -94.0224 estimate D2E/DX2 ! ! D21 D(3,1,23,22) -30.9441 estimate D2E/DX2 ! ! D22 D(12,1,23,22) 30.6007 estimate D2E/DX2 ! ! D23 D(14,1,23,22) -94.0806 estimate D2E/DX2 ! ! D24 D(17,1,23,22) 93.957 estimate D2E/DX2 ! ! D25 D(5,1,24,27) -30.6843 estimate D2E/DX2 ! ! D26 D(10,1,24,27) 30.8406 estimate D2E/DX2 ! ! D27 D(17,1,24,27) -94.0705 estimate D2E/DX2 ! ! D28 D(18,1,24,27) 94.0474 estimate D2E/DX2 ! ! D29 D(5,1,31,28) 30.7973 estimate D2E/DX2 ! ! D30 D(12,1,31,28) -30.802 estimate D2E/DX2 ! ! D31 D(15,1,31,28) -94.1026 estimate D2E/DX2 ! ! D32 D(16,1,31,28) 94.076 estimate D2E/DX2 ! ! D33 D(10,1,32,29) -30.8298 estimate D2E/DX2 ! ! D34 D(11,1,32,29) 30.651 estimate D2E/DX2 ! ! D35 D(14,1,32,29) 93.8703 estimate D2E/DX2 ! ! D36 D(16,1,32,29) -94.1144 estimate D2E/DX2 ! ! D37 D(4,2,17,15) -30.7438 estimate D2E/DX2 ! ! D38 D(9,2,17,15) 30.7492 estimate D2E/DX2 ! ! D39 D(21,2,17,15) -94.1593 estimate D2E/DX2 ! ! D40 D(23,2,17,15) 93.9562 estimate D2E/DX2 ! ! D41 D(4,2,18,14) 30.7491 estimate D2E/DX2 ! ! D42 D(7,2,18,14) -30.8368 estimate D2E/DX2 ! ! D43 D(20,2,18,14) -94.1738 estimate D2E/DX2 ! ! D44 D(22,2,18,14) 94.0268 estimate D2E/DX2 ! ! D45 D(5,2,27,24) 30.7464 estimate D2E/DX2 ! ! D46 D(10,2,27,24) -30.7595 estimate D2E/DX2 ! ! D47 D(20,2,27,24) 94.1584 estimate D2E/DX2 ! ! D48 D(23,2,27,24) -93.9626 estimate D2E/DX2 ! ! D49 D(5,2,31,25) -30.7412 estimate D2E/DX2 ! ! D50 D(7,2,31,25) 30.8452 estimate D2E/DX2 ! ! D51 D(19,2,31,25) -94.0279 estimate D2E/DX2 ! ! D52 D(21,2,31,25) 94.1732 estimate D2E/DX2 ! ! D53 D(9,2,32,26) -30.7671 estimate D2E/DX2 ! ! D54 D(10,2,32,26) 30.7605 estimate D2E/DX2 ! ! D55 D(19,2,32,26) 94.104 estimate D2E/DX2 ! ! D56 D(22,2,32,26) -94.105 estimate D2E/DX2 ! ! D57 D(6,3,16,19) -30.7464 estimate D2E/DX2 ! ! D58 D(8,3,16,19) 30.7595 estimate D2E/DX2 ! ! D59 D(25,3,16,19) -94.1584 estimate D2E/DX2 ! ! D60 D(26,3,16,19) 93.9626 estimate D2E/DX2 ! ! D61 D(3,1,5,2) 63.2977 estimate D2E/DX2 ! ! D62 D(3,1,5,7) -0.1001 estimate D2E/DX2 ! ! D63 D(3,1,5,19) 128.7753 estimate D2E/DX2 ! ! D64 D(3,1,5,30) -65.5201 estimate D2E/DX2 ! ! D65 D(11,1,5,2) -0.0922 estimate D2E/DX2 ! ! D66 D(11,1,5,7) -63.4901 estimate D2E/DX2 ! ! D67 D(11,1,5,19) 65.3853 estimate D2E/DX2 ! ! D68 D(11,1,5,30) -128.9101 estimate D2E/DX2 ! ! D69 D(15,1,5,2) 128.7739 estimate D2E/DX2 ! ! D70 D(15,1,5,7) 65.376 estimate D2E/DX2 ! ! D71 D(15,1,5,19) -165.7486 estimate D2E/DX2 ! ! D72 D(15,1,5,30) -0.044 estimate D2E/DX2 ! ! D73 D(18,1,5,2) -65.4996 estimate D2E/DX2 ! ! D74 D(18,1,5,7) -128.8974 estimate D2E/DX2 ! ! D75 D(18,1,5,19) -0.022 estimate D2E/DX2 ! ! D76 D(18,1,5,30) 165.6825 estimate D2E/DX2 ! ! D77 D(1,3,28,22) 30.7438 estimate D2E/DX2 ! ! D78 D(12,3,28,22) -30.7492 estimate D2E/DX2 ! ! D79 D(14,3,28,22) 94.1593 estimate D2E/DX2 ! ! D80 D(26,3,28,22) -93.9562 estimate D2E/DX2 ! ! D81 D(1,3,29,21) -30.7491 estimate D2E/DX2 ! ! D82 D(11,3,29,21) 30.8368 estimate D2E/DX2 ! ! D83 D(15,3,29,21) -94.0268 estimate D2E/DX2 ! ! D84 D(25,3,29,21) 94.1738 estimate D2E/DX2 ! ! D85 D(6,3,30,20) 30.7412 estimate D2E/DX2 ! ! D86 D(11,3,30,20) -30.8452 estimate D2E/DX2 ! ! D87 D(14,3,30,20) -94.1732 estimate D2E/DX2 ! ! D88 D(24,3,30,20) 94.0279 estimate D2E/DX2 ! ! D89 D(8,3,33,23) -30.7605 estimate D2E/DX2 ! ! D90 D(12,3,33,23) 30.7671 estimate D2E/DX2 ! ! D91 D(15,3,33,23) 94.105 estimate D2E/DX2 ! ! D92 D(24,3,33,23) -94.104 estimate D2E/DX2 ! ! D93 D(6,4,19,16) 30.6843 estimate D2E/DX2 ! ! D94 D(8,4,19,16) -30.8406 estimate D2E/DX2 ! ! D95 D(28,4,19,16) 94.0705 estimate D2E/DX2 ! ! D96 D(29,4,19,16) -94.0474 estimate D2E/DX2 ! ! D97 D(2,4,25,14) -30.694 estimate D2E/DX2 ! ! D98 D(7,4,25,14) 30.7889 estimate D2E/DX2 ! ! D99 D(22,4,25,14) -93.9597 estimate D2E/DX2 ! ! D100 D(29,4,25,14) 94.0224 estimate D2E/DX2 ! ! D101 D(2,4,26,15) 30.9441 estimate D2E/DX2 ! ! D102 D(9,4,26,15) -30.6007 estimate D2E/DX2 ! ! D103 D(21,4,26,15) 94.0806 estimate D2E/DX2 ! ! D104 D(28,4,26,15) -93.957 estimate D2E/DX2 ! ! D105 D(6,4,30,17) -30.7973 estimate D2E/DX2 ! ! D106 D(9,4,30,17) 30.802 estimate D2E/DX2 ! ! D107 D(22,4,30,17) 94.1026 estimate D2E/DX2 ! ! D108 D(27,4,30,17) -94.076 estimate D2E/DX2 ! ! D109 D(7,4,33,18) -30.651 estimate D2E/DX2 ! ! D110 D(8,4,33,18) 30.8298 estimate D2E/DX2 ! ! D111 D(21,4,33,18) -93.8703 estimate D2E/DX2 ! ! D112 D(27,4,33,18) 94.1144 estimate D2E/DX2 ! ! D113 D(2,5,14,25) 30.704 estimate D2E/DX2 ! ! D114 D(7,5,14,25) -30.784 estimate D2E/DX2 ! ! D115 D(19,5,14,25) 93.97 estimate D2E/DX2 ! ! D116 D(30,5,14,25) -94.0282 estimate D2E/DX2 ! ! D117 D(3,1,10,2) -63.533 estimate D2E/DX2 ! ! D118 D(3,1,10,9) -0.0783 estimate D2E/DX2 ! ! D119 D(3,1,10,19) -128.9556 estimate D2E/DX2 ! ! D120 D(3,1,10,33) 65.4583 estimate D2E/DX2 ! ! D121 D(12,1,10,2) -0.1038 estimate D2E/DX2 ! ! D122 D(12,1,10,9) 63.3509 estimate D2E/DX2 ! ! D123 D(12,1,10,19) -65.5264 estimate D2E/DX2 ! ! D124 D(12,1,10,33) 128.8875 estimate D2E/DX2 ! ! D125 D(14,1,10,2) -128.8267 estimate D2E/DX2 ! ! D126 D(14,1,10,9) -65.3721 estimate D2E/DX2 ! ! D127 D(14,1,10,19) 165.7507 estimate D2E/DX2 ! ! D128 D(14,1,10,33) 0.1646 estimate D2E/DX2 ! ! D129 D(17,1,10,2) 65.4264 estimate D2E/DX2 ! ! D130 D(17,1,10,9) 128.8811 estimate D2E/DX2 ! ! D131 D(17,1,10,19) 0.0038 estimate D2E/DX2 ! ! D132 D(17,1,10,33) -165.5823 estimate D2E/DX2 ! ! D133 D(1,5,22,28) -30.6868 estimate D2E/DX2 ! ! D134 D(12,5,22,28) 30.8361 estimate D2E/DX2 ! ! D135 D(16,5,22,28) -94.0689 estimate D2E/DX2 ! ! D136 D(30,5,22,28) 94.0543 estimate D2E/DX2 ! ! D137 D(2,5,26,24) -30.9328 estimate D2E/DX2 ! ! D138 D(10,5,26,24) 30.6075 estimate D2E/DX2 ! ! D139 D(16,5,26,24) 93.9626 estimate D2E/DX2 ! ! D140 D(20,5,26,24) -94.0779 estimate D2E/DX2 ! ! D141 D(1,5,29,27) 30.804 estimate D2E/DX2 ! ! D142 D(10,5,29,27) -30.7978 estimate D2E/DX2 ! ! D143 D(17,5,29,27) 94.0755 estimate D2E/DX2 ! ! D144 D(19,5,29,27) -94.0939 estimate D2E/DX2 ! ! D145 D(7,5,33,31) 30.6533 estimate D2E/DX2 ! ! D146 D(12,5,33,31) -30.8392 estimate D2E/DX2 ! ! D147 D(17,5,33,31) -94.1167 estimate D2E/DX2 ! ! D148 D(20,5,33,31) 93.8815 estimate D2E/DX2 ! ! D149 D(4,6,15,17) 30.6868 estimate D2E/DX2 ! ! D150 D(9,6,15,17) -30.8361 estimate D2E/DX2 ! ! D151 D(27,6,15,17) 94.0689 estimate D2E/DX2 ! ! D152 D(31,6,15,17) -94.0543 estimate D2E/DX2 ! ! D153 D(4,6,18,16) -30.804 estimate D2E/DX2 ! ! D154 D(8,6,18,16) 30.7978 estimate D2E/DX2 ! ! D155 D(24,6,18,16) 94.0939 estimate D2E/DX2 ! ! D156 D(28,6,18,16) -94.0755 estimate D2E/DX2 ! ! D157 D(3,6,21,20) -30.704 estimate D2E/DX2 ! ! D158 D(11,6,21,20) 30.784 estimate D2E/DX2 ! ! D159 D(24,6,21,20) -93.97 estimate D2E/DX2 ! ! D160 D(31,6,21,20) 94.0282 estimate D2E/DX2 ! ! D161 D(3,6,23,19) 30.9328 estimate D2E/DX2 ! ! D162 D(8,6,23,19) -30.6075 estimate D2E/DX2 ! ! D163 D(25,6,23,19) 94.0779 estimate D2E/DX2 ! ! D164 D(27,6,23,19) -93.9626 estimate D2E/DX2 ! ! D165 D(9,6,32,30) 30.8392 estimate D2E/DX2 ! ! D166 D(11,6,32,30) -30.6533 estimate D2E/DX2 ! ! D167 D(25,6,32,30) -93.8815 estimate D2E/DX2 ! ! D168 D(28,6,32,30) 94.1167 estimate D2E/DX2 ! ! D169 D(2,7,15,14) 30.8184 estimate D2E/DX2 ! ! D170 D(4,7,15,14) -30.7171 estimate D2E/DX2 ! ! D171 D(20,7,15,14) 94.0366 estimate D2E/DX2 ! ! D172 D(29,7,15,14) -93.9538 estimate D2E/DX2 ! ! D173 D(4,7,16,18) 30.794 estimate D2E/DX2 ! ! D174 D(8,7,16,18) -30.7524 estimate D2E/DX2 ! ! D175 D(21,7,16,18) 94.1315 estimate D2E/DX2 ! ! D176 D(32,7,16,18) -94.1411 estimate D2E/DX2 ! ! D177 D(8,7,23,33) 30.7488 estimate D2E/DX2 ! ! D178 D(12,7,23,33) -30.7633 estimate D2E/DX2 ! ! D179 D(29,7,23,33) 93.9756 estimate D2E/DX2 ! ! D180 D(30,7,23,33) -93.981 estimate D2E/DX2 ! ! D181 D(2,7,24,25) -30.8107 estimate D2E/DX2 ! ! D182 D(5,7,24,25) 30.7197 estimate D2E/DX2 ! ! D183 D(21,7,24,25) -94.0362 estimate D2E/DX2 ! ! D184 D(30,7,24,25) 93.95 estimate D2E/DX2 ! ! D185 D(5,7,28,31) -30.7968 estimate D2E/DX2 ! ! D186 D(12,7,28,31) 30.7425 estimate D2E/DX2 ! ! D187 D(20,7,28,31) -94.1276 estimate D2E/DX2 ! ! D188 D(32,7,28,31) 94.1322 estimate D2E/DX2 ! ! D189 D(4,8,14,18) -30.9056 estimate D2E/DX2 ! ! D190 D(7,8,14,18) 30.6871 estimate D2E/DX2 ! ! D191 D(27,8,14,18) -94.196 estimate D2E/DX2 ! ! D192 D(32,8,14,18) 93.9614 estimate D2E/DX2 ! ! D193 D(4,8,17,16) 30.7349 estimate D2E/DX2 ! ! D194 D(6,8,17,16) -30.7576 estimate D2E/DX2 ! ! D195 D(24,8,17,16) -94.0818 estimate D2E/DX2 ! ! D196 D(29,8,17,16) 94.0437 estimate D2E/DX2 ! ! D197 D(3,8,20,19) -30.6925 estimate D2E/DX2 ! ! D198 D(6,8,20,19) 30.8806 estimate D2E/DX2 ! ! D199 D(26,8,20,19) -94.0894 estimate D2E/DX2 ! ! D200 D(27,8,20,19) 94.1607 estimate D2E/DX2 ! ! D201 D(3,8,22,23) 30.6803 estimate D2E/DX2 ! ! D202 D(12,8,22,23) -30.8726 estimate D2E/DX2 ! ! D203 D(24,8,22,23) 93.9422 estimate D2E/DX2 ! ! D204 D(32,8,22,23) -94.2187 estimate D2E/DX2 ! ! D205 D(7,8,31,33) -30.8998 estimate D2E/DX2 ! ! D206 D(12,8,31,33) 30.6544 estimate D2E/DX2 ! ! D207 D(26,8,31,33) 93.9432 estimate D2E/DX2 ! ! D208 D(29,8,31,33) -94.2092 estimate D2E/DX2 ! ! D209 D(2,9,14,15) -30.7012 estimate D2E/DX2 ! ! D210 D(4,9,14,15) 30.8797 estimate D2E/DX2 ! ! D211 D(23,9,14,15) -94.0899 estimate D2E/DX2 ! ! D212 D(28,9,14,15) 94.1602 estimate D2E/DX2 ! ! D213 D(4,9,16,17) -30.7559 estimate D2E/DX2 ! ! D214 D(6,9,16,17) 30.742 estimate D2E/DX2 ! ! D215 D(22,9,16,17) -94.0818 estimate D2E/DX2 ! ! D216 D(31,9,16,17) 94.0435 estimate D2E/DX2 ! ! D217 D(6,9,20,30) -30.8908 estimate D2E/DX2 ! ! D218 D(11,9,20,30) 30.6967 estimate D2E/DX2 ! ! D219 D(28,9,20,30) -94.1929 estimate D2E/DX2 ! ! D220 D(33,9,20,30) 93.9614 estimate D2E/DX2 ! ! D221 D(2,9,24,26) 30.6748 estimate D2E/DX2 ! ! D222 D(10,9,24,26) -30.8698 estimate D2E/DX2 ! ! D223 D(22,9,24,26) 93.9358 estimate D2E/DX2 ! ! D224 D(33,9,24,26) -94.2112 estimate D2E/DX2 ! ! D225 D(10,9,29,32) 30.6496 estimate D2E/DX2 ! ! D226 D(11,9,29,32) -30.8925 estimate D2E/DX2 ! ! D227 D(23,9,29,32) 93.9322 estimate D2E/DX2 ! ! D228 D(31,9,29,32) -94.2038 estimate D2E/DX2 ! ! D229 D(2,10,15,26) -30.6803 estimate D2E/DX2 ! ! D230 D(9,10,15,26) 30.8726 estimate D2E/DX2 ! ! D231 D(19,10,15,26) -93.9422 estimate D2E/DX2 ! ! D232 D(33,10,15,26) 94.2187 estimate D2E/DX2 ! ! D233 D(5,1,11,6) 63.4889 estimate D2E/DX2 ! ! D234 D(5,1,11,9) 0.0594 estimate D2E/DX2 ! ! D235 D(5,1,11,25) 128.9799 estimate D2E/DX2 ! ! D236 D(5,1,11,33) -65.5061 estimate D2E/DX2 ! ! D237 D(12,1,11,6) -0.0128 estimate D2E/DX2 ! ! D238 D(12,1,11,9) -63.4423 estimate D2E/DX2 ! ! D239 D(12,1,11,25) 65.4781 estimate D2E/DX2 ! ! D240 D(12,1,11,33) -129.0078 estimate D2E/DX2 ! ! D241 D(15,1,11,6) -65.4928 estimate D2E/DX2 ! ! D242 D(15,1,11,9) -128.9222 estimate D2E/DX2 ! ! D243 D(15,1,11,25) -0.0018 estimate D2E/DX2 ! ! D244 D(15,1,11,33) 165.5122 estimate D2E/DX2 ! ! D245 D(16,1,11,6) 128.9441 estimate D2E/DX2 ! ! D246 D(16,1,11,9) 65.5146 estimate D2E/DX2 ! ! D247 D(16,1,11,25) -165.565 estimate D2E/DX2 ! ! D248 D(16,1,11,33) -0.0509 estimate D2E/DX2 ! ! D249 D(1,10,21,29) 30.9056 estimate D2E/DX2 ! ! D250 D(11,10,21,29) -30.6871 estimate D2E/DX2 ! ! D251 D(16,10,21,29) 94.196 estimate D2E/DX2 ! ! D252 D(33,10,21,29) -93.9614 estimate D2E/DX2 ! ! D253 D(2,10,25,24) 30.6925 estimate D2E/DX2 ! ! D254 D(5,10,25,24) -30.8806 estimate D2E/DX2 ! ! D255 D(16,10,25,24) -94.1607 estimate D2E/DX2 ! ! D256 D(23,10,25,24) 94.0894 estimate D2E/DX2 ! ! D257 D(1,10,28,27) -30.7349 estimate D2E/DX2 ! ! D258 D(5,10,28,27) 30.7576 estimate D2E/DX2 ! ! D259 D(18,10,28,27) -94.0437 estimate D2E/DX2 ! ! D260 D(19,10,28,27) 94.0818 estimate D2E/DX2 ! ! D261 D(9,10,30,32) -30.6544 estimate D2E/DX2 ! ! D262 D(11,10,30,32) 30.8998 estimate D2E/DX2 ! ! D263 D(18,10,30,32) 94.2092 estimate D2E/DX2 ! ! D264 D(23,10,30,32) -93.9432 estimate D2E/DX2 ! ! D265 D(6,11,17,30) 30.7968 estimate D2E/DX2 ! ! D266 D(9,11,17,30) -30.7425 estimate D2E/DX2 ! ! D267 D(25,11,17,30) 94.1276 estimate D2E/DX2 ! ! D268 D(33,11,17,30) -94.1322 estimate D2E/DX2 ! ! D269 D(10,1,12,7) 0.0924 estimate D2E/DX2 ! ! D270 D(10,1,12,8) -63.3595 estimate D2E/DX2 ! ! D271 D(10,1,12,26) -128.8446 estimate D2E/DX2 ! ! D272 D(10,1,12,30) 65.5765 estimate D2E/DX2 ! ! D273 D(11,1,12,7) 63.4611 estimate D2E/DX2 ! ! D274 D(11,1,12,8) 0.0092 estimate D2E/DX2 ! ! D275 D(11,1,12,26) -65.4758 estimate D2E/DX2 ! ! D276 D(11,1,12,30) 128.9452 estimate D2E/DX2 ! ! D277 D(14,1,12,7) 128.8247 estimate D2E/DX2 ! ! D278 D(14,1,12,8) 65.3727 estimate D2E/DX2 ! ! D279 D(14,1,12,26) -0.1123 estimate D2E/DX2 ! ! D280 D(14,1,12,30) -165.6912 estimate D2E/DX2 ! ! D281 D(16,1,12,7) -65.3903 estimate D2E/DX2 ! ! D282 D(16,1,12,8) -128.8422 estimate D2E/DX2 ! ! D283 D(16,1,12,26) 165.6728 estimate D2E/DX2 ! ! D284 D(16,1,12,30) 0.0938 estimate D2E/DX2 ! ! D285 D(3,11,19,20) 30.8107 estimate D2E/DX2 ! ! D286 D(6,11,19,20) -30.7197 estimate D2E/DX2 ! ! D287 D(14,11,19,20) 94.0362 estimate D2E/DX2 ! ! D288 D(31,11,19,20) -93.95 estimate D2E/DX2 ! ! D289 D(1,11,22,21) 30.7171 estimate D2E/DX2 ! ! D290 D(3,11,22,21) -30.8184 estimate D2E/DX2 ! ! D291 D(18,11,22,21) 93.9538 estimate D2E/DX2 ! ! D292 D(25,11,22,21) -94.0366 estimate D2E/DX2 ! ! D293 D(9,11,26,32) 30.7633 estimate D2E/DX2 ! ! D294 D(10,11,26,32) -30.7488 estimate D2E/DX2 ! ! D295 D(18,11,26,32) -93.9756 estimate D2E/DX2 ! ! D296 D(31,11,26,32) 93.981 estimate D2E/DX2 ! ! D297 D(1,11,27,29) -30.794 estimate D2E/DX2 ! ! D298 D(10,11,27,29) 30.7524 estimate D2E/DX2 ! ! D299 D(14,11,27,29) -94.1315 estimate D2E/DX2 ! ! D300 D(33,11,27,29) 94.1411 estimate D2E/DX2 ! ! D301 D(7,12,18,33) 30.8925 estimate D2E/DX2 ! ! D302 D(8,12,18,33) -30.6496 estimate D2E/DX2 ! ! D303 D(26,12,18,33) -93.9322 estimate D2E/DX2 ! ! D304 D(30,12,18,33) 94.2038 estimate D2E/DX2 ! ! D305 D(14,1,13,2) 144.0491 estimate D2E/DX2 ! ! D306 D(14,1,13,6) -0.0407 estimate D2E/DX2 ! ! D307 D(14,1,13,7) -143.9847 estimate D2E/DX2 ! ! D308 D(14,1,13,8) -72.0197 estimate D2E/DX2 ! ! D309 D(14,1,13,9) 72.0333 estimate D2E/DX2 ! ! D310 D(15,1,13,2) -144.0651 estimate D2E/DX2 ! ! D311 D(15,1,13,6) 71.845 estimate D2E/DX2 ! ! D312 D(15,1,13,7) -72.0989 estimate D2E/DX2 ! ! D313 D(15,1,13,8) -0.1339 estimate D2E/DX2 ! ! D314 D(15,1,13,9) 143.9191 estimate D2E/DX2 ! ! D315 D(16,1,13,2) 0.1388 estimate D2E/DX2 ! ! D316 D(16,1,13,6) -143.951 estimate D2E/DX2 ! ! D317 D(16,1,13,7) 72.105 estimate D2E/DX2 ! ! D318 D(16,1,13,8) 144.07 estimate D2E/DX2 ! ! D319 D(16,1,13,9) -71.877 estimate D2E/DX2 ! ! D320 D(17,1,13,2) -71.9876 estimate D2E/DX2 ! ! D321 D(17,1,13,6) 143.9226 estimate D2E/DX2 ! ! D322 D(17,1,13,7) -0.0214 estimate D2E/DX2 ! ! D323 D(17,1,13,8) 71.9437 estimate D2E/DX2 ! ! D324 D(17,1,13,9) -144.0034 estimate D2E/DX2 ! ! D325 D(18,1,13,2) 72.0267 estimate D2E/DX2 ! ! D326 D(18,1,13,6) -72.0632 estimate D2E/DX2 ! ! D327 D(18,1,13,7) 143.9929 estimate D2E/DX2 ! ! D328 D(18,1,13,8) -144.0421 estimate D2E/DX2 ! ! D329 D(18,1,13,9) 0.0109 estimate D2E/DX2 ! ! D330 D(10,1,14,25) 62.7102 estimate D2E/DX2 ! ! D331 D(12,1,14,25) -62.7027 estimate D2E/DX2 ! ! D332 D(13,1,14,25) 0.0249 estimate D2E/DX2 ! ! D333 D(16,1,14,25) 133.9972 estimate D2E/DX2 ! ! D334 D(17,1,14,25) -134.0392 estimate D2E/DX2 ! ! D335 D(5,1,15,26) -62.6331 estimate D2E/DX2 ! ! D336 D(11,1,15,26) 62.923 estimate D2E/DX2 ! ! D337 D(13,1,15,26) 0.2032 estimate D2E/DX2 ! ! D338 D(16,1,15,26) -134.0934 estimate D2E/DX2 ! ! D339 D(18,1,15,26) 134.1588 estimate D2E/DX2 ! ! D340 D(11,1,16,19) -62.8499 estimate D2E/DX2 ! ! D341 D(12,1,16,19) 62.6825 estimate D2E/DX2 ! ! D342 D(13,1,16,19) -0.1229 estimate D2E/DX2 ! ! D343 D(14,1,16,19) -134.0448 estimate D2E/DX2 ! ! D344 D(15,1,16,19) 134.167 estimate D2E/DX2 ! ! D345 D(3,1,17,30) 62.8234 estimate D2E/DX2 ! ! D346 D(10,1,17,30) -62.7385 estimate D2E/DX2 ! ! D347 D(13,1,17,30) 0.0358 estimate D2E/DX2 ! ! D348 D(14,1,17,30) 134.0321 estimate D2E/DX2 ! ! D349 D(18,1,17,30) -134.0507 estimate D2E/DX2 ! ! D350 D(3,1,18,33) -62.6306 estimate D2E/DX2 ! ! D351 D(5,1,18,33) 62.8726 estimate D2E/DX2 ! ! D352 D(13,1,18,33) 0.0929 estimate D2E/DX2 ! ! D353 D(15,1,18,33) -133.8891 estimate D2E/DX2 ! ! D354 D(17,1,18,33) 134.2297 estimate D2E/DX2 ! ! D355 D(5,2,4,6) 63.2959 estimate D2E/DX2 ! ! D356 D(5,2,4,8) -0.1195 estimate D2E/DX2 ! ! D357 D(5,2,4,28) 128.8621 estimate D2E/DX2 ! ! D358 D(5,2,4,29) -65.4801 estimate D2E/DX2 ! ! D359 D(10,2,4,6) -0.1069 estimate D2E/DX2 ! ! D360 D(10,2,4,8) -63.5222 estimate D2E/DX2 ! ! D361 D(10,2,4,28) 65.4594 estimate D2E/DX2 ! ! D362 D(10,2,4,29) -128.8829 estimate D2E/DX2 ! ! D363 D(20,2,4,6) 128.9048 estimate D2E/DX2 ! ! D364 D(20,2,4,8) 65.4895 estimate D2E/DX2 ! ! D365 D(20,2,4,28) -165.5289 estimate D2E/DX2 ! ! D366 D(20,2,4,29) 0.1288 estimate D2E/DX2 ! ! D367 D(23,2,4,6) -65.4559 estimate D2E/DX2 ! ! D368 D(23,2,4,8) -128.8712 estimate D2E/DX2 ! ! D369 D(23,2,4,28) 0.1104 estimate D2E/DX2 ! ! D370 D(23,2,4,29) 165.7681 estimate D2E/DX2 ! ! D371 D(4,2,5,1) -63.3 estimate D2E/DX2 ! ! D372 D(4,2,5,12) 0.1149 estimate D2E/DX2 ! ! D373 D(4,2,5,16) -128.8593 estimate D2E/DX2 ! ! D374 D(4,2,5,30) 65.4893 estimate D2E/DX2 ! ! D375 D(9,2,5,1) 0.0898 estimate D2E/DX2 ! ! D376 D(9,2,5,12) 63.5048 estimate D2E/DX2 ! ! D377 D(9,2,5,16) -65.4695 estimate D2E/DX2 ! ! D378 D(9,2,5,30) 128.8791 estimate D2E/DX2 ! ! D379 D(21,2,5,1) -128.9094 estimate D2E/DX2 ! ! D380 D(21,2,5,12) -65.4945 estimate D2E/DX2 ! ! D381 D(21,2,5,16) 165.5312 estimate D2E/DX2 ! ! D382 D(21,2,5,30) -0.1201 estimate D2E/DX2 ! ! D383 D(23,2,5,1) 65.4449 estimate D2E/DX2 ! ! D384 D(23,2,5,12) 128.8598 estimate D2E/DX2 ! ! D385 D(23,2,5,16) -0.1144 estimate D2E/DX2 ! ! D386 D(23,2,5,30) -165.7658 estimate D2E/DX2 ! ! D387 D(9,2,7,8) -0.0075 estimate D2E/DX2 ! ! D388 D(9,2,7,12) -63.4282 estimate D2E/DX2 ! ! D389 D(9,2,7,29) 65.4083 estimate D2E/DX2 ! ! D390 D(9,2,7,30) -128.8315 estimate D2E/DX2 ! ! D391 D(10,2,7,8) 63.4021 estimate D2E/DX2 ! ! D392 D(10,2,7,12) -0.0185 estimate D2E/DX2 ! ! D393 D(10,2,7,29) 128.818 estimate D2E/DX2 ! ! D394 D(10,2,7,30) -65.4219 estimate D2E/DX2 ! ! D395 D(19,2,7,8) 128.9045 estimate D2E/DX2 ! ! D396 D(19,2,7,12) 65.4839 estimate D2E/DX2 ! ! D397 D(19,2,7,29) -165.6796 estimate D2E/DX2 ! ! D398 D(19,2,7,30) 0.0805 estimate D2E/DX2 ! ! D399 D(22,2,7,8) -65.5005 estimate D2E/DX2 ! ! D400 D(22,2,7,12) -128.9212 estimate D2E/DX2 ! ! D401 D(22,2,7,29) -0.0847 estimate D2E/DX2 ! ! D402 D(22,2,7,30) 165.6755 estimate D2E/DX2 ! ! D403 D(5,2,9,6) -63.529 estimate D2E/DX2 ! ! D404 D(5,2,9,11) -0.053 estimate D2E/DX2 ! ! D405 D(5,2,9,28) -128.9977 estimate D2E/DX2 ! ! D406 D(5,2,9,33) 65.3816 estimate D2E/DX2 ! ! D407 D(7,2,9,6) -0.0477 estimate D2E/DX2 ! ! D408 D(7,2,9,11) 63.4283 estimate D2E/DX2 ! ! D409 D(7,2,9,28) -65.5164 estimate D2E/DX2 ! ! D410 D(7,2,9,33) 128.8628 estimate D2E/DX2 ! ! D411 D(19,2,9,6) -128.9825 estimate D2E/DX2 ! ! D412 D(19,2,9,11) -65.5066 estimate D2E/DX2 ! ! D413 D(19,2,9,28) 165.5488 estimate D2E/DX2 ! ! D414 D(19,2,9,33) -0.072 estimate D2E/DX2 ! ! D415 D(21,2,9,6) 65.4692 estimate D2E/DX2 ! ! D416 D(21,2,9,11) 128.9451 estimate D2E/DX2 ! ! D417 D(21,2,9,28) 0.0005 estimate D2E/DX2 ! ! D418 D(21,2,9,33) -165.6203 estimate D2E/DX2 ! ! D419 D(4,2,10,1) 63.5554 estimate D2E/DX2 ! ! D420 D(4,2,10,11) 0.0728 estimate D2E/DX2 ! ! D421 D(4,2,10,16) 129.0102 estimate D2E/DX2 ! ! D422 D(4,2,10,33) -65.3742 estimate D2E/DX2 ! ! D423 D(7,2,10,1) 0.0756 estimate D2E/DX2 ! ! D424 D(7,2,10,11) -63.4071 estimate D2E/DX2 ! ! D425 D(7,2,10,16) 65.5304 estimate D2E/DX2 ! ! D426 D(7,2,10,33) -128.8541 estimate D2E/DX2 ! ! D427 D(20,2,10,1) -65.4521 estimate D2E/DX2 ! ! D428 D(20,2,10,11) -128.9348 estimate D2E/DX2 ! ! D429 D(20,2,10,16) 0.0027 estimate D2E/DX2 ! ! D430 D(20,2,10,33) 165.6183 estimate D2E/DX2 ! ! D431 D(22,2,10,1) 128.9968 estimate D2E/DX2 ! ! D432 D(22,2,10,11) 65.5141 estimate D2E/DX2 ! ! D433 D(22,2,10,16) -165.5484 estimate D2E/DX2 ! ! D434 D(22,2,10,33) 0.0671 estimate D2E/DX2 ! ! D435 D(19,2,13,1) -0.0839 estimate D2E/DX2 ! ! D436 D(19,2,13,6) 144.0374 estimate D2E/DX2 ! ! D437 D(19,2,13,8) -144.004 estimate D2E/DX2 ! ! D438 D(19,2,13,11) 71.9766 estimate D2E/DX2 ! ! D439 D(19,2,13,12) -72.0254 estimate D2E/DX2 ! ! D440 D(20,2,13,1) 71.9635 estimate D2E/DX2 ! ! D441 D(20,2,13,6) -143.9151 estimate D2E/DX2 ! ! D442 D(20,2,13,8) -71.9565 estimate D2E/DX2 ! ! D443 D(20,2,13,11) 144.024 estimate D2E/DX2 ! ! D444 D(20,2,13,12) 0.0221 estimate D2E/DX2 ! ! D445 D(21,2,13,1) 143.9099 estimate D2E/DX2 ! ! D446 D(21,2,13,6) -71.9688 estimate D2E/DX2 ! ! D447 D(21,2,13,8) -0.0102 estimate D2E/DX2 ! ! D448 D(21,2,13,11) -144.0297 estimate D2E/DX2 ! ! D449 D(21,2,13,12) 71.9684 estimate D2E/DX2 ! ! D450 D(22,2,13,1) -144.0502 estimate D2E/DX2 ! ! D451 D(22,2,13,6) 0.0712 estimate D2E/DX2 ! ! D452 D(22,2,13,8) 72.0298 estimate D2E/DX2 ! ! D453 D(22,2,13,11) -71.9897 estimate D2E/DX2 ! ! D454 D(22,2,13,12) 144.0084 estimate D2E/DX2 ! ! D455 D(23,2,13,1) -72.0679 estimate D2E/DX2 ! ! D456 D(23,2,13,6) 72.0534 estimate D2E/DX2 ! ! D457 D(23,2,13,8) 144.012 estimate D2E/DX2 ! ! D458 D(23,2,13,11) -0.0075 estimate D2E/DX2 ! ! D459 D(23,2,13,12) -144.0094 estimate D2E/DX2 ! ! D460 D(7,2,19,16) -62.7951 estimate D2E/DX2 ! ! D461 D(9,2,19,16) 62.7761 estimate D2E/DX2 ! ! D462 D(13,2,19,16) -0.0026 estimate D2E/DX2 ! ! D463 D(21,2,19,16) -134.1887 estimate D2E/DX2 ! ! D464 D(22,2,19,16) 134.1222 estimate D2E/DX2 ! ! D465 D(4,2,20,30) -62.8983 estimate D2E/DX2 ! ! D466 D(10,2,20,30) 62.7205 estimate D2E/DX2 ! ! D467 D(13,2,20,30) -0.0828 estimate D2E/DX2 ! ! D468 D(22,2,20,30) -134.2493 estimate D2E/DX2 ! ! D469 D(23,2,20,30) 134.0082 estimate D2E/DX2 ! ! D470 D(5,2,21,29) 62.8943 estimate D2E/DX2 ! ! D471 D(9,2,21,29) -62.7223 estimate D2E/DX2 ! ! D472 D(13,2,21,29) 0.079 estimate D2E/DX2 ! ! D473 D(19,2,21,29) 134.2517 estimate D2E/DX2 ! ! D474 D(23,2,21,29) -134.0021 estimate D2E/DX2 ! ! D475 D(7,2,22,28) 62.7994 estimate D2E/DX2 ! ! D476 D(10,2,22,28) -62.7673 estimate D2E/DX2 ! ! D477 D(13,2,22,28) 0.0093 estimate D2E/DX2 ! ! D478 D(19,2,22,28) -134.1162 estimate D2E/DX2 ! ! D479 D(20,2,22,28) 134.191 estimate D2E/DX2 ! ! D480 D(4,2,23,33) 62.7371 estimate D2E/DX2 ! ! D481 D(5,2,23,33) -62.7368 estimate D2E/DX2 ! ! D482 D(13,2,23,33) 0.0019 estimate D2E/DX2 ! ! D483 D(20,2,23,33) -134.1465 estimate D2E/DX2 ! ! D484 D(21,2,23,33) 134.1392 estimate D2E/DX2 ! ! D485 D(1,3,6,4) 63.3 estimate D2E/DX2 ! ! D486 D(1,3,6,9) -0.1149 estimate D2E/DX2 ! ! D487 D(1,3,6,27) 128.8593 estimate D2E/DX2 ! ! D488 D(1,3,6,31) -65.4893 estimate D2E/DX2 ! ! D489 D(12,3,6,4) -0.0898 estimate D2E/DX2 ! ! D490 D(12,3,6,9) -63.5048 estimate D2E/DX2 ! ! D491 D(12,3,6,27) 65.4695 estimate D2E/DX2 ! ! D492 D(12,3,6,31) -128.8791 estimate D2E/DX2 ! ! D493 D(14,3,6,4) 128.9094 estimate D2E/DX2 ! ! D494 D(14,3,6,9) 65.4945 estimate D2E/DX2 ! ! D495 D(14,3,6,27) -165.5312 estimate D2E/DX2 ! ! D496 D(14,3,6,31) 0.1201 estimate D2E/DX2 ! ! D497 D(26,3,6,4) -65.4449 estimate D2E/DX2 ! ! D498 D(26,3,6,9) -128.8598 estimate D2E/DX2 ! ! D499 D(26,3,6,27) 0.1144 estimate D2E/DX2 ! ! D500 D(26,3,6,31) 165.7658 estimate D2E/DX2 ! ! D501 D(1,3,8,4) -63.5554 estimate D2E/DX2 ! ! D502 D(1,3,8,7) -0.0728 estimate D2E/DX2 ! ! D503 D(1,3,8,27) -129.0102 estimate D2E/DX2 ! ! D504 D(1,3,8,32) 65.3742 estimate D2E/DX2 ! ! D505 D(11,3,8,4) -0.0756 estimate D2E/DX2 ! ! D506 D(11,3,8,7) 63.4071 estimate D2E/DX2 ! ! D507 D(11,3,8,27) -65.5304 estimate D2E/DX2 ! ! D508 D(11,3,8,32) 128.8541 estimate D2E/DX2 ! ! D509 D(15,3,8,4) -128.9968 estimate D2E/DX2 ! ! D510 D(15,3,8,7) -65.5141 estimate D2E/DX2 ! ! D511 D(15,3,8,27) 165.5484 estimate D2E/DX2 ! ! D512 D(15,3,8,32) -0.0671 estimate D2E/DX2 ! ! D513 D(25,3,8,4) 65.4521 estimate D2E/DX2 ! ! D514 D(25,3,8,7) 128.9348 estimate D2E/DX2 ! ! D515 D(25,3,8,27) -0.0027 estimate D2E/DX2 ! ! D516 D(25,3,8,32) -165.6183 estimate D2E/DX2 ! ! D517 D(8,3,11,9) 0.0185 estimate D2E/DX2 ! ! D518 D(8,3,11,10) -63.4021 estimate D2E/DX2 ! ! D519 D(8,3,11,18) -128.818 estimate D2E/DX2 ! ! D520 D(8,3,11,31) 65.4219 estimate D2E/DX2 ! ! D521 D(12,3,11,9) 63.4282 estimate D2E/DX2 ! ! D522 D(12,3,11,10) 0.0075 estimate D2E/DX2 ! ! D523 D(12,3,11,18) -65.4083 estimate D2E/DX2 ! ! D524 D(12,3,11,31) 128.8315 estimate D2E/DX2 ! ! D525 D(15,3,11,9) 128.9212 estimate D2E/DX2 ! ! D526 D(15,3,11,10) 65.5005 estimate D2E/DX2 ! ! D527 D(15,3,11,18) 0.0847 estimate D2E/DX2 ! ! D528 D(15,3,11,31) -165.6755 estimate D2E/DX2 ! ! D529 D(24,3,11,9) -65.4839 estimate D2E/DX2 ! ! D530 D(24,3,11,10) -128.9045 estimate D2E/DX2 ! ! D531 D(24,3,11,18) 165.6796 estimate D2E/DX2 ! ! D532 D(24,3,11,31) -0.0805 estimate D2E/DX2 ! ! D533 D(6,3,12,5) 63.529 estimate D2E/DX2 ! ! D534 D(6,3,12,7) 0.053 estimate D2E/DX2 ! ! D535 D(6,3,12,17) 128.9977 estimate D2E/DX2 ! ! D536 D(6,3,12,32) -65.3816 estimate D2E/DX2 ! ! D537 D(11,3,12,5) 0.0477 estimate D2E/DX2 ! ! D538 D(11,3,12,7) -63.4283 estimate D2E/DX2 ! ! D539 D(11,3,12,17) 65.5164 estimate D2E/DX2 ! ! D540 D(11,3,12,32) -128.8628 estimate D2E/DX2 ! ! D541 D(14,3,12,5) -65.4692 estimate D2E/DX2 ! ! D542 D(14,3,12,7) -128.9451 estimate D2E/DX2 ! ! D543 D(14,3,12,17) -0.0005 estimate D2E/DX2 ! ! D544 D(14,3,12,32) 165.6203 estimate D2E/DX2 ! ! D545 D(24,3,12,5) 128.9825 estimate D2E/DX2 ! ! D546 D(24,3,12,7) 65.5066 estimate D2E/DX2 ! ! D547 D(24,3,12,17) -165.5488 estimate D2E/DX2 ! ! D548 D(24,3,12,32) 0.072 estimate D2E/DX2 ! ! D549 D(3,12,19,23) -30.6748 estimate D2E/DX2 ! ! D550 D(8,12,19,23) 30.8698 estimate D2E/DX2 ! ! D551 D(15,12,19,23) -93.9358 estimate D2E/DX2 ! ! D552 D(32,12,19,23) 94.2112 estimate D2E/DX2 ! ! D553 D(1,12,21,22) -30.8797 estimate D2E/DX2 ! ! D554 D(3,12,21,22) 30.7012 estimate D2E/DX2 ! ! D555 D(17,12,21,22) -94.1602 estimate D2E/DX2 ! ! D556 D(26,12,21,22) 94.0899 estimate D2E/DX2 ! ! D557 D(5,12,25,31) 30.8908 estimate D2E/DX2 ! ! D558 D(7,12,25,31) -30.6967 estimate D2E/DX2 ! ! D559 D(17,12,25,31) 94.1929 estimate D2E/DX2 ! ! D560 D(32,12,25,31) -93.9614 estimate D2E/DX2 ! ! D561 D(14,3,13,4) -143.9099 estimate D2E/DX2 ! ! D562 D(14,3,13,5) 71.9688 estimate D2E/DX2 ! ! D563 D(14,3,13,7) 144.0297 estimate D2E/DX2 ! ! D564 D(14,3,13,9) -71.9684 estimate D2E/DX2 ! ! D565 D(14,3,13,10) 0.0102 estimate D2E/DX2 ! ! D566 D(15,3,13,4) 144.0502 estimate D2E/DX2 ! ! D567 D(15,3,13,5) -0.0712 estimate D2E/DX2 ! ! D568 D(15,3,13,7) 71.9897 estimate D2E/DX2 ! ! D569 D(15,3,13,9) -144.0084 estimate D2E/DX2 ! ! D570 D(15,3,13,10) -72.0298 estimate D2E/DX2 ! ! D571 D(24,3,13,4) 0.0839 estimate D2E/DX2 ! ! D572 D(24,3,13,5) -144.0374 estimate D2E/DX2 ! ! D573 D(24,3,13,7) -71.9766 estimate D2E/DX2 ! ! D574 D(24,3,13,9) 72.0254 estimate D2E/DX2 ! ! D575 D(24,3,13,10) 144.004 estimate D2E/DX2 ! ! D576 D(25,3,13,4) -71.9635 estimate D2E/DX2 ! ! D577 D(25,3,13,5) 143.9151 estimate D2E/DX2 ! ! D578 D(25,3,13,7) -144.024 estimate D2E/DX2 ! ! D579 D(25,3,13,9) -0.0221 estimate D2E/DX2 ! ! D580 D(25,3,13,10) 71.9565 estimate D2E/DX2 ! ! D581 D(26,3,13,4) 72.0679 estimate D2E/DX2 ! ! D582 D(26,3,13,5) -72.0534 estimate D2E/DX2 ! ! D583 D(26,3,13,7) 0.0075 estimate D2E/DX2 ! ! D584 D(26,3,13,9) 144.0094 estimate D2E/DX2 ! ! D585 D(26,3,13,10) -144.012 estimate D2E/DX2 ! ! D586 D(6,3,14,18) -62.8943 estimate D2E/DX2 ! ! D587 D(12,3,14,18) 62.7223 estimate D2E/DX2 ! ! D588 D(13,3,14,18) -0.079 estimate D2E/DX2 ! ! D589 D(24,3,14,18) -134.2517 estimate D2E/DX2 ! ! D590 D(26,3,14,18) 134.0021 estimate D2E/DX2 ! ! D591 D(8,3,15,17) 62.7673 estimate D2E/DX2 ! ! D592 D(11,3,15,17) -62.7994 estimate D2E/DX2 ! ! D593 D(13,3,15,17) -0.0093 estimate D2E/DX2 ! ! D594 D(24,3,15,17) 134.1162 estimate D2E/DX2 ! ! D595 D(25,3,15,17) -134.191 estimate D2E/DX2 ! ! D596 D(11,3,24,27) 62.7951 estimate D2E/DX2 ! ! D597 D(12,3,24,27) -62.7761 estimate D2E/DX2 ! ! D598 D(13,3,24,27) 0.0026 estimate D2E/DX2 ! ! D599 D(14,3,24,27) 134.1887 estimate D2E/DX2 ! ! D600 D(15,3,24,27) -134.1222 estimate D2E/DX2 ! ! D601 D(1,3,25,31) 62.8983 estimate D2E/DX2 ! ! D602 D(8,3,25,31) -62.7205 estimate D2E/DX2 ! ! D603 D(13,3,25,31) 0.0828 estimate D2E/DX2 ! ! D604 D(15,3,25,31) 134.2493 estimate D2E/DX2 ! ! D605 D(26,3,25,31) -134.0082 estimate D2E/DX2 ! ! D606 D(1,3,26,32) -62.7371 estimate D2E/DX2 ! ! D607 D(6,3,26,32) 62.7368 estimate D2E/DX2 ! ! D608 D(13,3,26,32) -0.0019 estimate D2E/DX2 ! ! D609 D(14,3,26,32) -134.1392 estimate D2E/DX2 ! ! D610 D(25,3,26,32) 134.1465 estimate D2E/DX2 ! ! D611 D(2,4,6,3) -63.2977 estimate D2E/DX2 ! ! D612 D(2,4,6,11) 0.1001 estimate D2E/DX2 ! ! D613 D(2,4,6,24) -128.7753 estimate D2E/DX2 ! ! D614 D(2,4,6,31) 65.5201 estimate D2E/DX2 ! ! D615 D(7,4,6,3) 0.0922 estimate D2E/DX2 ! ! D616 D(7,4,6,11) 63.4901 estimate D2E/DX2 ! ! D617 D(7,4,6,24) -65.3853 estimate D2E/DX2 ! ! D618 D(7,4,6,31) 128.9101 estimate D2E/DX2 ! ! D619 D(22,4,6,3) -128.7739 estimate D2E/DX2 ! ! D620 D(22,4,6,11) -65.376 estimate D2E/DX2 ! ! D621 D(22,4,6,24) 165.7486 estimate D2E/DX2 ! ! D622 D(22,4,6,31) 0.044 estimate D2E/DX2 ! ! D623 D(29,4,6,3) 65.4996 estimate D2E/DX2 ! ! D624 D(29,4,6,11) 128.8974 estimate D2E/DX2 ! ! D625 D(29,4,6,24) 0.022 estimate D2E/DX2 ! ! D626 D(29,4,6,31) -165.6825 estimate D2E/DX2 ! ! D627 D(6,4,7,5) -63.4889 estimate D2E/DX2 ! ! D628 D(6,4,7,12) -0.0594 estimate D2E/DX2 ! ! D629 D(6,4,7,20) -128.9799 estimate D2E/DX2 ! ! D630 D(6,4,7,32) 65.5061 estimate D2E/DX2 ! ! D631 D(9,4,7,5) 0.0128 estimate D2E/DX2 ! ! D632 D(9,4,7,12) 63.4423 estimate D2E/DX2 ! ! D633 D(9,4,7,20) -65.4781 estimate D2E/DX2 ! ! D634 D(9,4,7,32) 129.0078 estimate D2E/DX2 ! ! D635 D(22,4,7,5) 65.4928 estimate D2E/DX2 ! ! D636 D(22,4,7,12) 128.9222 estimate D2E/DX2 ! ! D637 D(22,4,7,20) 0.0018 estimate D2E/DX2 ! ! D638 D(22,4,7,32) -165.5122 estimate D2E/DX2 ! ! D639 D(27,4,7,5) -128.9441 estimate D2E/DX2 ! ! D640 D(27,4,7,12) -65.5146 estimate D2E/DX2 ! ! D641 D(27,4,7,20) 165.565 estimate D2E/DX2 ! ! D642 D(27,4,7,32) 0.0509 estimate D2E/DX2 ! ! D643 D(2,4,8,3) 63.533 estimate D2E/DX2 ! ! D644 D(2,4,8,12) 0.0783 estimate D2E/DX2 ! ! D645 D(2,4,8,24) 128.9556 estimate D2E/DX2 ! ! D646 D(2,4,8,32) -65.4583 estimate D2E/DX2 ! ! D647 D(9,4,8,3) 0.1038 estimate D2E/DX2 ! ! D648 D(9,4,8,12) -63.3509 estimate D2E/DX2 ! ! D649 D(9,4,8,24) 65.5264 estimate D2E/DX2 ! ! D650 D(9,4,8,32) -128.8875 estimate D2E/DX2 ! ! D651 D(21,4,8,3) 128.8267 estimate D2E/DX2 ! ! D652 D(21,4,8,12) 65.3721 estimate D2E/DX2 ! ! D653 D(21,4,8,24) -165.7507 estimate D2E/DX2 ! ! D654 D(21,4,8,32) -0.1646 estimate D2E/DX2 ! ! D655 D(28,4,8,3) -65.4264 estimate D2E/DX2 ! ! D656 D(28,4,8,12) -128.8811 estimate D2E/DX2 ! ! D657 D(28,4,8,24) -0.0038 estimate D2E/DX2 ! ! D658 D(28,4,8,32) 165.5823 estimate D2E/DX2 ! ! D659 D(7,4,9,10) -0.0092 estimate D2E/DX2 ! ! D660 D(7,4,9,11) -63.4611 estimate D2E/DX2 ! ! D661 D(7,4,9,23) 65.4758 estimate D2E/DX2 ! ! D662 D(7,4,9,31) -128.9452 estimate D2E/DX2 ! ! D663 D(8,4,9,10) 63.3595 estimate D2E/DX2 ! ! D664 D(8,4,9,11) -0.0924 estimate D2E/DX2 ! ! D665 D(8,4,9,23) 128.8446 estimate D2E/DX2 ! ! D666 D(8,4,9,31) -65.5765 estimate D2E/DX2 ! ! D667 D(21,4,9,10) -65.3727 estimate D2E/DX2 ! ! D668 D(21,4,9,11) -128.8247 estimate D2E/DX2 ! ! D669 D(21,4,9,23) 0.1123 estimate D2E/DX2 ! ! D670 D(21,4,9,31) 165.6912 estimate D2E/DX2 ! ! D671 D(27,4,9,10) 128.8422 estimate D2E/DX2 ! ! D672 D(27,4,9,11) 65.3903 estimate D2E/DX2 ! ! D673 D(27,4,9,23) -165.6728 estimate D2E/DX2 ! ! D674 D(27,4,9,31) -0.0938 estimate D2E/DX2 ! ! D675 D(21,4,13,3) -144.0491 estimate D2E/DX2 ! ! D676 D(21,4,13,5) 0.0407 estimate D2E/DX2 ! ! D677 D(21,4,13,10) 72.0197 estimate D2E/DX2 ! ! D678 D(21,4,13,11) 143.9847 estimate D2E/DX2 ! ! D679 D(21,4,13,12) -72.0333 estimate D2E/DX2 ! ! D680 D(22,4,13,3) 144.0651 estimate D2E/DX2 ! ! D681 D(22,4,13,5) -71.845 estimate D2E/DX2 ! ! D682 D(22,4,13,10) 0.1339 estimate D2E/DX2 ! ! D683 D(22,4,13,11) 72.0989 estimate D2E/DX2 ! ! D684 D(22,4,13,12) -143.9191 estimate D2E/DX2 ! ! D685 D(27,4,13,3) -0.1388 estimate D2E/DX2 ! ! D686 D(27,4,13,5) 143.951 estimate D2E/DX2 ! ! D687 D(27,4,13,10) -144.07 estimate D2E/DX2 ! ! D688 D(27,4,13,11) -72.105 estimate D2E/DX2 ! ! D689 D(27,4,13,12) 71.877 estimate D2E/DX2 ! ! D690 D(28,4,13,3) 71.9876 estimate D2E/DX2 ! ! D691 D(28,4,13,5) -143.9226 estimate D2E/DX2 ! ! D692 D(28,4,13,10) -71.9437 estimate D2E/DX2 ! ! D693 D(28,4,13,11) 0.0214 estimate D2E/DX2 ! ! D694 D(28,4,13,12) 144.0034 estimate D2E/DX2 ! ! D695 D(29,4,13,3) -72.0267 estimate D2E/DX2 ! ! D696 D(29,4,13,5) 72.0632 estimate D2E/DX2 ! ! D697 D(29,4,13,10) 144.0421 estimate D2E/DX2 ! ! D698 D(29,4,13,11) -143.9929 estimate D2E/DX2 ! ! D699 D(29,4,13,12) -0.0109 estimate D2E/DX2 ! ! D700 D(8,4,21,20) -62.7102 estimate D2E/DX2 ! ! D701 D(9,4,21,20) 62.7027 estimate D2E/DX2 ! ! D702 D(13,4,21,20) -0.0249 estimate D2E/DX2 ! ! D703 D(27,4,21,20) -133.9972 estimate D2E/DX2 ! ! D704 D(28,4,21,20) 134.0392 estimate D2E/DX2 ! ! D705 D(6,4,22,23) 62.6331 estimate D2E/DX2 ! ! D706 D(7,4,22,23) -62.923 estimate D2E/DX2 ! ! D707 D(13,4,22,23) -0.2032 estimate D2E/DX2 ! ! D708 D(27,4,22,23) 134.0934 estimate D2E/DX2 ! ! D709 D(29,4,22,23) -134.1588 estimate D2E/DX2 ! ! D710 D(7,4,27,24) 62.8499 estimate D2E/DX2 ! ! D711 D(9,4,27,24) -62.6825 estimate D2E/DX2 ! ! D712 D(13,4,27,24) 0.1229 estimate D2E/DX2 ! ! D713 D(21,4,27,24) 134.0448 estimate D2E/DX2 ! ! D714 D(22,4,27,24) -134.167 estimate D2E/DX2 ! ! D715 D(2,4,28,31) -62.8234 estimate D2E/DX2 ! ! D716 D(8,4,28,31) 62.7385 estimate D2E/DX2 ! ! D717 D(13,4,28,31) -0.0358 estimate D2E/DX2 ! ! D718 D(21,4,28,31) -134.0321 estimate D2E/DX2 ! ! D719 D(29,4,28,31) 134.0507 estimate D2E/DX2 ! ! D720 D(2,4,29,32) 62.6306 estimate D2E/DX2 ! ! D721 D(6,4,29,32) -62.8726 estimate D2E/DX2 ! ! D722 D(13,4,29,32) -0.0929 estimate D2E/DX2 ! ! D723 D(22,4,29,32) 133.8891 estimate D2E/DX2 ! ! D724 D(28,4,29,32) -134.2297 estimate D2E/DX2 ! ! D725 D(1,5,7,4) 63.4921 estimate D2E/DX2 ! ! D726 D(1,5,7,8) 0.0551 estimate D2E/DX2 ! ! D727 D(1,5,7,21) 128.9905 estimate D2E/DX2 ! ! D728 D(1,5,7,32) -65.5088 estimate D2E/DX2 ! ! D729 D(10,5,7,4) -0.0116 estimate D2E/DX2 ! ! D730 D(10,5,7,8) -63.4487 estimate D2E/DX2 ! ! D731 D(10,5,7,21) 65.4867 estimate D2E/DX2 ! ! D732 D(10,5,7,32) -129.0126 estimate D2E/DX2 ! ! D733 D(17,5,7,4) 128.9404 estimate D2E/DX2 ! ! D734 D(17,5,7,8) 65.5033 estimate D2E/DX2 ! ! D735 D(17,5,7,21) -165.5613 estimate D2E/DX2 ! ! D736 D(17,5,7,32) -0.0606 estimate D2E/DX2 ! ! D737 D(19,5,7,4) -65.4871 estimate D2E/DX2 ! ! D738 D(19,5,7,8) -128.9242 estimate D2E/DX2 ! ! D739 D(19,5,7,21) 0.0112 estimate D2E/DX2 ! ! D740 D(19,5,7,32) 165.5119 estimate D2E/DX2 ! ! D741 D(7,5,10,9) 0.0059 estimate D2E/DX2 ! ! D742 D(7,5,10,11) 63.4695 estimate D2E/DX2 ! ! D743 D(7,5,10,18) 128.9506 estimate D2E/DX2 ! ! D744 D(7,5,10,23) -65.4836 estimate D2E/DX2 ! ! D745 D(12,5,10,9) -63.3741 estimate D2E/DX2 ! ! D746 D(12,5,10,11) 0.0894 estimate D2E/DX2 ! ! D747 D(12,5,10,18) 65.5706 estimate D2E/DX2 ! ! D748 D(12,5,10,23) -128.8636 estimate D2E/DX2 ! ! D749 D(17,5,10,9) -128.848 estimate D2E/DX2 ! ! D750 D(17,5,10,11) -65.3845 estimate D2E/DX2 ! ! D751 D(17,5,10,18) 0.0967 estimate D2E/DX2 ! ! D752 D(17,5,10,23) 165.6625 estimate D2E/DX2 ! ! D753 D(20,5,10,9) 65.3782 estimate D2E/DX2 ! ! D754 D(20,5,10,11) 128.8418 estimate D2E/DX2 ! ! D755 D(20,5,10,18) -165.6771 estimate D2E/DX2 ! ! D756 D(20,5,10,23) -0.1112 estimate D2E/DX2 ! ! D757 D(2,5,12,3) -63.5113 estimate D2E/DX2 ! ! D758 D(2,5,12,8) -0.0665 estimate D2E/DX2 ! ! D759 D(2,5,12,15) -128.9369 estimate D2E/DX2 ! ! D760 D(2,5,12,32) 65.461 estimate D2E/DX2 ! ! D761 D(10,5,12,3) -0.0847 estimate D2E/DX2 ! ! D762 D(10,5,12,8) 63.3601 estimate D2E/DX2 ! ! D763 D(10,5,12,15) -65.5103 estimate D2E/DX2 ! ! D764 D(10,5,12,32) 128.8876 estimate D2E/DX2 ! ! D765 D(16,5,12,3) 65.4429 estimate D2E/DX2 ! ! D766 D(16,5,12,8) 128.8877 estimate D2E/DX2 ! ! D767 D(16,5,12,15) 0.0173 estimate D2E/DX2 ! ! D768 D(16,5,12,32) -165.5848 estimate D2E/DX2 ! ! D769 D(20,5,12,3) -128.8187 estimate D2E/DX2 ! ! D770 D(20,5,12,8) -65.3739 estimate D2E/DX2 ! ! D771 D(20,5,12,15) 165.7557 estimate D2E/DX2 ! ! D772 D(20,5,12,32) 0.1536 estimate D2E/DX2 ! ! D773 D(16,5,13,3) -71.9923 estimate D2E/DX2 ! ! D774 D(16,5,13,4) 143.9203 estimate D2E/DX2 ! ! D775 D(16,5,13,8) -144.0021 estimate D2E/DX2 ! ! D776 D(16,5,13,9) 71.9524 estimate D2E/DX2 ! ! D777 D(16,5,13,11) -0.023 estimate D2E/DX2 ! ! D778 D(17,5,13,3) 0.1258 estimate D2E/DX2 ! ! D779 D(17,5,13,4) -143.9616 estimate D2E/DX2 ! ! D780 D(17,5,13,8) -71.884 estimate D2E/DX2 ! ! D781 D(17,5,13,9) 144.0704 estimate D2E/DX2 ! ! D782 D(17,5,13,11) 72.0951 estimate D2E/DX2 ! ! D783 D(19,5,13,3) -144.0557 estimate D2E/DX2 ! ! D784 D(19,5,13,4) 71.8569 estimate D2E/DX2 ! ! D785 D(19,5,13,8) 143.9345 estimate D2E/DX2 ! ! D786 D(19,5,13,9) -0.1111 estimate D2E/DX2 ! ! D787 D(19,5,13,11) -72.0864 estimate D2E/DX2 ! ! D788 D(20,5,13,3) 144.0499 estimate D2E/DX2 ! ! D789 D(20,5,13,4) -0.0374 estimate D2E/DX2 ! ! D790 D(20,5,13,8) 72.0401 estimate D2E/DX2 ! ! D791 D(20,5,13,9) -72.0054 estimate D2E/DX2 ! ! D792 D(20,5,13,11) -143.9808 estimate D2E/DX2 ! ! D793 D(30,5,13,3) 72.0177 estimate D2E/DX2 ! ! D794 D(30,5,13,4) -72.0697 estimate D2E/DX2 ! ! D795 D(30,5,13,8) 0.0079 estimate D2E/DX2 ! ! D796 D(30,5,13,9) -144.0376 estimate D2E/DX2 ! ! D797 D(30,5,13,11) 143.987 estimate D2E/DX2 ! ! D798 D(2,5,16,18) 62.8234 estimate D2E/DX2 ! ! D799 D(12,5,16,18) -62.7453 estimate D2E/DX2 ! ! D800 D(13,5,16,18) 0.0334 estimate D2E/DX2 ! ! D801 D(20,5,16,18) 134.0315 estimate D2E/DX2 ! ! D802 D(30,5,16,18) -134.0553 estimate D2E/DX2 ! ! D803 D(7,5,17,15) -62.8465 estimate D2E/DX2 ! ! D804 D(10,5,17,15) 62.6817 estimate D2E/DX2 ! ! D805 D(13,5,17,15) -0.1157 estimate D2E/DX2 ! ! D806 D(19,5,17,15) 134.1544 estimate D2E/DX2 ! ! D807 D(20,5,17,15) -134.0595 estimate D2E/DX2 ! ! D808 D(1,5,19,23) -62.654 estimate D2E/DX2 ! ! D809 D(7,5,19,23) 62.9085 estimate D2E/DX2 ! ! D810 D(13,5,19,23) 0.1846 estimate D2E/DX2 ! ! D811 D(17,5,19,23) -134.0921 estimate D2E/DX2 ! ! D812 D(30,5,19,23) 134.1654 estimate D2E/DX2 ! ! D813 D(10,5,20,21) -62.707 estimate D2E/DX2 ! ! D814 D(12,5,20,21) 62.7171 estimate D2E/DX2 ! ! D815 D(13,5,20,21) 0.0173 estimate D2E/DX2 ! ! D816 D(16,5,20,21) -134.0422 estimate D2E/DX2 ! ! D817 D(17,5,20,21) 134.0076 estimate D2E/DX2 ! ! D818 D(1,5,30,32) 62.8826 estimate D2E/DX2 ! ! D819 D(2,5,30,32) -62.6391 estimate D2E/DX2 ! ! D820 D(13,5,30,32) 0.0955 estimate D2E/DX2 ! ! D821 D(16,5,30,32) 134.2285 estimate D2E/DX2 ! ! D822 D(19,5,30,32) -133.9079 estimate D2E/DX2 ! ! D823 D(9,6,8,7) -0.0894 estimate D2E/DX2 ! ! D824 D(9,6,8,12) 63.3741 estimate D2E/DX2 ! ! D825 D(9,6,8,26) 128.8636 estimate D2E/DX2 ! ! D826 D(9,6,8,29) -65.5706 estimate D2E/DX2 ! ! D827 D(11,6,8,7) -63.4695 estimate D2E/DX2 ! ! D828 D(11,6,8,12) -0.0059 estimate D2E/DX2 ! ! D829 D(11,6,8,26) 65.4836 estimate D2E/DX2 ! ! D830 D(11,6,8,29) -128.9506 estimate D2E/DX2 ! ! D831 D(25,6,8,7) -128.8418 estimate D2E/DX2 ! ! D832 D(25,6,8,12) -65.3782 estimate D2E/DX2 ! ! D833 D(25,6,8,26) 0.1112 estimate D2E/DX2 ! ! D834 D(25,6,8,29) 165.6771 estimate D2E/DX2 ! ! D835 D(28,6,8,7) 65.3845 estimate D2E/DX2 ! ! D836 D(28,6,8,12) 128.848 estimate D2E/DX2 ! ! D837 D(28,6,8,26) -165.6625 estimate D2E/DX2 ! ! D838 D(28,6,8,29) -0.0967 estimate D2E/DX2 ! ! D839 D(3,6,9,2) 63.5113 estimate D2E/DX2 ! ! D840 D(3,6,9,10) 0.0665 estimate D2E/DX2 ! ! D841 D(3,6,9,22) 128.9369 estimate D2E/DX2 ! ! D842 D(3,6,9,33) -65.461 estimate D2E/DX2 ! ! D843 D(8,6,9,2) 0.0847 estimate D2E/DX2 ! ! D844 D(8,6,9,10) -63.3601 estimate D2E/DX2 ! ! D845 D(8,6,9,22) 65.5103 estimate D2E/DX2 ! ! D846 D(8,6,9,33) -128.8876 estimate D2E/DX2 ! ! D847 D(25,6,9,2) 128.8187 estimate D2E/DX2 ! ! D848 D(25,6,9,10) 65.3739 estimate D2E/DX2 ! ! D849 D(25,6,9,22) -165.7557 estimate D2E/DX2 ! ! D850 D(25,6,9,33) -0.1536 estimate D2E/DX2 ! ! D851 D(27,6,9,2) -65.4429 estimate D2E/DX2 ! ! D852 D(27,6,9,10) -128.8877 estimate D2E/DX2 ! ! D853 D(27,6,9,22) -0.0173 estimate D2E/DX2 ! ! D854 D(27,6,9,33) 165.5848 estimate D2E/DX2 ! ! D855 D(4,6,11,1) -63.4921 estimate D2E/DX2 ! ! D856 D(4,6,11,10) -0.0551 estimate D2E/DX2 ! ! D857 D(4,6,11,14) -128.9905 estimate D2E/DX2 ! ! D858 D(4,6,11,33) 65.5088 estimate D2E/DX2 ! ! D859 D(8,6,11,1) 0.0116 estimate D2E/DX2 ! ! D860 D(8,6,11,10) 63.4487 estimate D2E/DX2 ! ! D861 D(8,6,11,14) -65.4867 estimate D2E/DX2 ! ! D862 D(8,6,11,33) 129.0126 estimate D2E/DX2 ! ! D863 D(24,6,11,1) 65.4871 estimate D2E/DX2 ! ! D864 D(24,6,11,10) 128.9242 estimate D2E/DX2 ! ! D865 D(24,6,11,14) -0.0112 estimate D2E/DX2 ! ! D866 D(24,6,11,33) -165.5119 estimate D2E/DX2 ! ! D867 D(28,6,11,1) -128.9404 estimate D2E/DX2 ! ! D868 D(28,6,11,10) -65.5033 estimate D2E/DX2 ! ! D869 D(28,6,11,14) 165.5613 estimate D2E/DX2 ! ! D870 D(28,6,11,33) 0.0606 estimate D2E/DX2 ! ! D871 D(24,6,13,1) -71.8569 estimate D2E/DX2 ! ! D872 D(24,6,13,2) 144.0557 estimate D2E/DX2 ! ! D873 D(24,6,13,7) 72.0864 estimate D2E/DX2 ! ! D874 D(24,6,13,10) -143.9345 estimate D2E/DX2 ! ! D875 D(24,6,13,12) 0.1111 estimate D2E/DX2 ! ! D876 D(25,6,13,1) 0.0374 estimate D2E/DX2 ! ! D877 D(25,6,13,2) -144.0499 estimate D2E/DX2 ! ! D878 D(25,6,13,7) 143.9808 estimate D2E/DX2 ! ! D879 D(25,6,13,10) -72.0401 estimate D2E/DX2 ! ! D880 D(25,6,13,12) 72.0054 estimate D2E/DX2 ! ! D881 D(27,6,13,1) -143.9203 estimate D2E/DX2 ! ! D882 D(27,6,13,2) 71.9923 estimate D2E/DX2 ! ! D883 D(27,6,13,7) 0.023 estimate D2E/DX2 ! ! D884 D(27,6,13,10) 144.0021 estimate D2E/DX2 ! ! D885 D(27,6,13,12) -71.9524 estimate D2E/DX2 ! ! D886 D(28,6,13,1) 143.9616 estimate D2E/DX2 ! ! D887 D(28,6,13,2) -0.1258 estimate D2E/DX2 ! ! D888 D(28,6,13,7) -72.0951 estimate D2E/DX2 ! ! D889 D(28,6,13,10) 71.884 estimate D2E/DX2 ! ! D890 D(28,6,13,12) -144.0704 estimate D2E/DX2 ! ! D891 D(31,6,13,1) 72.0697 estimate D2E/DX2 ! ! D892 D(31,6,13,2) -72.0177 estimate D2E/DX2 ! ! D893 D(31,6,13,7) -143.987 estimate D2E/DX2 ! ! D894 D(31,6,13,10) -0.0079 estimate D2E/DX2 ! ! D895 D(31,6,13,12) 144.0376 estimate D2E/DX2 ! ! D896 D(4,6,24,26) 62.654 estimate D2E/DX2 ! ! D897 D(11,6,24,26) -62.9085 estimate D2E/DX2 ! ! D898 D(13,6,24,26) -0.1846 estimate D2E/DX2 ! ! D899 D(28,6,24,26) 134.0921 estimate D2E/DX2 ! ! D900 D(31,6,24,26) -134.1654 estimate D2E/DX2 ! ! D901 D(8,6,25,14) 62.707 estimate D2E/DX2 ! ! D902 D(9,6,25,14) -62.7171 estimate D2E/DX2 ! ! D903 D(13,6,25,14) -0.0173 estimate D2E/DX2 ! ! D904 D(27,6,25,14) 134.0422 estimate D2E/DX2 ! ! D905 D(28,6,25,14) -134.0076 estimate D2E/DX2 ! ! D906 D(3,6,27,29) -62.8234 estimate D2E/DX2 ! ! D907 D(9,6,27,29) 62.7453 estimate D2E/DX2 ! ! D908 D(13,6,27,29) -0.0334 estimate D2E/DX2 ! ! D909 D(25,6,27,29) -134.0315 estimate D2E/DX2 ! ! D910 D(31,6,27,29) 134.0553 estimate D2E/DX2 ! ! D911 D(8,6,28,22) -62.6817 estimate D2E/DX2 ! ! D912 D(11,6,28,22) 62.8465 estimate D2E/DX2 ! ! D913 D(13,6,28,22) 0.1157 estimate D2E/DX2 ! ! D914 D(24,6,28,22) -134.1544 estimate D2E/DX2 ! ! D915 D(25,6,28,22) 134.0595 estimate D2E/DX2 ! ! D916 D(3,6,31,33) 62.6391 estimate D2E/DX2 ! ! D917 D(4,6,31,33) -62.8826 estimate D2E/DX2 ! ! D918 D(13,6,31,33) -0.0955 estimate D2E/DX2 ! ! D919 D(24,6,31,33) 133.9079 estimate D2E/DX2 ! ! D920 D(27,6,31,33) -134.2285 estimate D2E/DX2 ! ! D921 D(2,7,8,3) -63.4151 estimate D2E/DX2 ! ! D922 D(2,7,8,6) 0.0599 estimate D2E/DX2 ! ! D923 D(2,7,8,26) -128.9759 estimate D2E/DX2 ! ! D924 D(2,7,8,27) 65.5244 estimate D2E/DX2 ! ! D925 D(5,7,8,3) 0.011 estimate D2E/DX2 ! ! D926 D(5,7,8,6) 63.486 estimate D2E/DX2 ! ! D927 D(5,7,8,26) -65.5497 estimate D2E/DX2 ! ! D928 D(5,7,8,27) 128.9505 estimate D2E/DX2 ! ! D929 D(21,7,8,3) -128.8248 estimate D2E/DX2 ! ! D930 D(21,7,8,6) -65.3497 estimate D2E/DX2 ! ! D931 D(21,7,8,26) 165.6145 estimate D2E/DX2 ! ! D932 D(21,7,8,27) 0.1148 estimate D2E/DX2 ! ! D933 D(30,7,8,3) 65.4111 estimate D2E/DX2 ! ! D934 D(30,7,8,6) 128.8862 estimate D2E/DX2 ! ! D935 D(30,7,8,26) -0.1496 estimate D2E/DX2 ! ! D936 D(30,7,8,27) -165.6493 estimate D2E/DX2 ! ! D937 D(2,7,12,1) -0.0457 estimate D2E/DX2 ! ! D938 D(2,7,12,3) 63.4359 estimate D2E/DX2 ! ! D939 D(2,7,12,17) -65.5124 estimate D2E/DX2 ! ! D940 D(2,7,12,26) 128.9842 estimate D2E/DX2 ! ! D941 D(4,7,12,1) -63.4777 estimate D2E/DX2 ! ! D942 D(4,7,12,3) 0.0039 estimate D2E/DX2 ! ! D943 D(4,7,12,17) -128.9444 estimate D2E/DX2 ! ! D944 D(4,7,12,26) 65.5522 estimate D2E/DX2 ! ! D945 D(20,7,12,1) 65.3539 estimate D2E/DX2 ! ! D946 D(20,7,12,3) 128.8355 estimate D2E/DX2 ! ! D947 D(20,7,12,17) -0.1128 estimate D2E/DX2 ! ! D948 D(20,7,12,26) -165.6162 estimate D2E/DX2 ! ! D949 D(29,7,12,1) -128.8885 estimate D2E/DX2 ! ! D950 D(29,7,12,3) -65.4069 estimate D2E/DX2 ! ! D951 D(29,7,12,17) 165.6448 estimate D2E/DX2 ! ! D952 D(29,7,12,26) 0.1414 estimate D2E/DX2 ! ! D953 D(20,7,13,1) -72.0933 estimate D2E/DX2 ! ! D954 D(20,7,13,3) -144.0928 estimate D2E/DX2 ! ! D955 D(20,7,13,6) 143.9149 estimate D2E/DX2 ! ! D956 D(20,7,13,9) 71.9058 estimate D2E/DX2 ! ! D957 D(20,7,13,10) -0.0748 estimate D2E/DX2 ! ! D958 D(21,7,13,1) -143.9082 estimate D2E/DX2 ! ! D959 D(21,7,13,3) 144.0923 estimate D2E/DX2 ! ! D960 D(21,7,13,6) 72.1 estimate D2E/DX2 ! ! D961 D(21,7,13,9) 0.0909 estimate D2E/DX2 ! ! D962 D(21,7,13,10) -71.8897 estimate D2E/DX2 ! ! D963 D(29,7,13,1) 143.9929 estimate D2E/DX2 ! ! D964 D(29,7,13,3) 71.9933 estimate D2E/DX2 ! ! D965 D(29,7,13,6) 0.0011 estimate D2E/DX2 ! ! D966 D(29,7,13,9) -72.0081 estimate D2E/DX2 ! ! D967 D(29,7,13,10) -143.9887 estimate D2E/DX2 ! ! D968 D(30,7,13,1) -0.0063 estimate D2E/DX2 ! ! D969 D(30,7,13,3) -72.0059 estimate D2E/DX2 ! ! D970 D(30,7,13,6) -143.9982 estimate D2E/DX2 ! ! D971 D(30,7,13,9) 143.9927 estimate D2E/DX2 ! ! D972 D(30,7,13,10) 72.0121 estimate D2E/DX2 ! ! D973 D(32,7,13,1) 71.9896 estimate D2E/DX2 ! ! D974 D(32,7,13,3) -0.01 estimate D2E/DX2 ! ! D975 D(32,7,13,6) -72.0023 estimate D2E/DX2 ! ! D976 D(32,7,13,9) -144.0114 estimate D2E/DX2 ! ! D977 D(32,7,13,10) 144.008 estimate D2E/DX2 ! ! D978 D(4,7,20,19) 62.8422 estimate D2E/DX2 ! ! D979 D(12,7,20,19) -62.6848 estimate D2E/DX2 ! ! D980 D(13,7,20,19) 0.0947 estimate D2E/DX2 ! ! D981 D(29,7,20,19) 134.0625 estimate D2E/DX2 ! ! D982 D(32,7,20,19) -134.1787 estimate D2E/DX2 ! ! D983 D(5,7,21,22) -62.8493 estimate D2E/DX2 ! ! D984 D(8,7,21,22) 62.6826 estimate D2E/DX2 ! ! D985 D(13,7,21,22) -0.1015 estimate D2E/DX2 ! ! D986 D(30,7,21,22) -134.0562 estimate D2E/DX2 ! ! D987 D(32,7,21,22) 134.1914 estimate D2E/DX2 ! ! D988 D(2,7,29,27) -62.7835 estimate D2E/DX2 ! ! D989 D(12,7,29,27) 62.7265 estimate D2E/DX2 ! ! D990 D(13,7,29,27) -0.0216 estimate D2E/DX2 ! ! D991 D(20,7,29,27) -134.006 estimate D2E/DX2 ! ! D992 D(30,7,29,27) 133.9848 estimate D2E/DX2 ! ! D993 D(2,7,30,17) 62.7855 estimate D2E/DX2 ! ! D994 D(8,7,30,17) -62.718 estimate D2E/DX2 ! ! D995 D(13,7,30,17) 0.0277 estimate D2E/DX2 ! ! D996 D(21,7,30,17) 134.0028 estimate D2E/DX2 ! ! D997 D(29,7,30,17) -133.9809 estimate D2E/DX2 ! ! D998 D(4,7,32,26) -62.8037 estimate D2E/DX2 ! ! D999 D(5,7,32,26) 62.8163 estimate D2E/DX2 ! ! D1000 D(13,7,32,26) 0.0076 estimate D2E/DX2 ! ! D1001 D(20,7,32,26) 134.2376 estimate D2E/DX2 ! ! D1002 D(21,7,32,26) -134.2436 estimate D2E/DX2 ! ! D1003 D(4,8,12,1) 63.3857 estimate D2E/DX2 ! ! D1004 D(4,8,12,5) -0.0073 estimate D2E/DX2 ! ! D1005 D(4,8,12,15) 128.8691 estimate D2E/DX2 ! ! D1006 D(4,8,12,30) -65.4794 estimate D2E/DX2 ! ! D1007 D(6,8,12,1) -0.002 estimate D2E/DX2 ! ! D1008 D(6,8,12,5) -63.3951 estimate D2E/DX2 ! ! D1009 D(6,8,12,15) 65.4814 estimate D2E/DX2 ! ! D1010 D(6,8,12,30) -128.8671 estimate D2E/DX2 ! ! D1011 D(24,8,12,1) -65.4843 estimate D2E/DX2 ! ! D1012 D(24,8,12,5) -128.8774 estimate D2E/DX2 ! ! D1013 D(24,8,12,15) -0.0009 estimate D2E/DX2 ! ! D1014 D(24,8,12,30) 165.6506 estimate D2E/DX2 ! ! D1015 D(29,8,12,1) 128.866 estimate D2E/DX2 ! ! D1016 D(29,8,12,5) 65.473 estimate D2E/DX2 ! ! D1017 D(29,8,12,15) -165.6506 estimate D2E/DX2 ! ! D1018 D(29,8,12,30) 0.0009 estimate D2E/DX2 ! ! D1019 D(1,12,27,28) 30.7559 estimate D2E/DX2 ! ! D1020 D(5,12,27,28) -30.742 estimate D2E/DX2 ! ! D1021 D(15,12,27,28) 94.0818 estimate D2E/DX2 ! ! D1022 D(30,12,27,28) -94.0435 estimate D2E/DX2 ! ! D1023 D(24,8,13,1) 72.0397 estimate D2E/DX2 ! ! D1024 D(24,8,13,2) -144.0339 estimate D2E/DX2 ! ! D1025 D(24,8,13,5) 143.9462 estimate D2E/DX2 ! ! D1026 D(24,8,13,9) -72.0233 estimate D2E/DX2 ! ! D1027 D(24,8,13,11) -0.0129 estimate D2E/DX2 ! ! D1028 D(26,8,13,1) -0.0159 estimate D2E/DX2 ! ! D1029 D(26,8,13,2) 143.9105 estimate D2E/DX2 ! ! D1030 D(26,8,13,5) 71.8906 estimate D2E/DX2 ! ! D1031 D(26,8,13,9) -144.0788 estimate D2E/DX2 ! ! D1032 D(26,8,13,11) -72.0684 estimate D2E/DX2 ! ! D1033 D(27,8,13,1) 144.0654 estimate D2E/DX2 ! ! D1034 D(27,8,13,2) -72.0082 estimate D2E/DX2 ! ! D1035 D(27,8,13,5) -144.0281 estimate D2E/DX2 ! ! D1036 D(27,8,13,9) 0.0025 estimate D2E/DX2 ! ! D1037 D(27,8,13,11) 72.0129 estimate D2E/DX2 ! ! D1038 D(29,8,13,1) -144.0005 estimate D2E/DX2 ! ! D1039 D(29,8,13,2) -0.0741 estimate D2E/DX2 ! ! D1040 D(29,8,13,5) -72.094 estimate D2E/DX2 ! ! D1041 D(29,8,13,9) 71.9365 estimate D2E/DX2 ! ! D1042 D(29,8,13,11) 143.9469 estimate D2E/DX2 ! ! D1043 D(32,8,13,1) -72.0282 estimate D2E/DX2 ! ! D1044 D(32,8,13,2) 71.8982 estimate D2E/DX2 ! ! D1045 D(32,8,13,5) -0.1217 estimate D2E/DX2 ! ! D1046 D(32,8,13,9) 143.9088 estimate D2E/DX2 ! ! D1047 D(32,8,13,11) -144.0808 estimate D2E/DX2 ! ! D1048 D(4,8,24,25) -62.8233 estimate D2E/DX2 ! ! D1049 D(12,8,24,25) 62.7393 estimate D2E/DX2 ! ! D1050 D(13,8,24,25) -0.0472 estimate D2E/DX2 ! ! D1051 D(29,8,24,25) -134.1189 estimate D2E/DX2 ! ! D1052 D(32,8,24,25) 134.1344 estimate D2E/DX2 ! ! D1053 D(6,8,26,15) -62.7086 estimate D2E/DX2 ! ! D1054 D(7,8,26,15) 62.9364 estimate D2E/DX2 ! ! D1055 D(13,8,26,15) 0.1394 estimate D2E/DX2 ! ! D1056 D(27,8,26,15) -134.1089 estimate D2E/DX2 ! ! D1057 D(29,8,26,15) 134.2629 estimate D2E/DX2 ! ! D1058 D(3,8,27,28) 62.7941 estimate D2E/DX2 ! ! D1059 D(7,8,27,28) -62.8088 estimate D2E/DX2 ! ! D1060 D(13,8,27,28) -0.0089 estimate D2E/DX2 ! ! D1061 D(26,8,27,28) 134.2424 estimate D2E/DX2 ! ! D1062 D(32,8,27,28) -134.0789 estimate D2E/DX2 ! ! D1063 D(6,8,29,21) 62.9154 estimate D2E/DX2 ! ! D1064 D(12,8,29,21) -62.6822 estimate D2E/DX2 ! ! D1065 D(13,8,29,21) 0.1136 estimate D2E/DX2 ! ! D1066 D(24,8,29,21) 134.1859 estimate D2E/DX2 ! ! D1067 D(26,8,29,21) -134.0287 estimate D2E/DX2 ! ! D1068 D(3,8,32,30) -62.64 estimate D2E/DX2 ! ! D1069 D(4,8,32,30) 62.9497 estimate D2E/DX2 ! ! D1070 D(13,8,32,30) 0.1652 estimate D2E/DX2 ! ! D1071 D(24,8,32,30) -134.0105 estimate D2E/DX2 ! ! D1072 D(27,8,32,30) 134.2442 estimate D2E/DX2 ! ! D1073 D(4,9,10,1) -63.3857 estimate D2E/DX2 ! ! D1074 D(4,9,10,5) 0.002 estimate D2E/DX2 ! ! D1075 D(4,9,10,18) -128.866 estimate D2E/DX2 ! ! D1076 D(4,9,10,19) 65.4843 estimate D2E/DX2 ! ! D1077 D(6,9,10,1) 0.0073 estimate D2E/DX2 ! ! D1078 D(6,9,10,5) 63.3951 estimate D2E/DX2 ! ! D1079 D(6,9,10,18) -65.473 estimate D2E/DX2 ! ! D1080 D(6,9,10,19) 128.8774 estimate D2E/DX2 ! ! D1081 D(22,9,10,1) -128.8691 estimate D2E/DX2 ! ! D1082 D(22,9,10,5) -65.4814 estimate D2E/DX2 ! ! D1083 D(22,9,10,18) 165.6506 estimate D2E/DX2 ! ! D1084 D(22,9,10,19) 0.0009 estimate D2E/DX2 ! ! D1085 D(31,9,10,1) 65.4794 estimate D2E/DX2 ! ! D1086 D(31,9,10,5) 128.8671 estimate D2E/DX2 ! ! D1087 D(31,9,10,18) -0.0009 estimate D2E/DX2 ! ! D1088 D(31,9,10,19) -165.6506 estimate D2E/DX2 ! ! D1089 D(2,9,11,1) -0.0039 estimate D2E/DX2 ! ! D1090 D(2,9,11,3) -63.4359 estimate D2E/DX2 ! ! D1091 D(2,9,11,18) 65.4069 estimate D2E/DX2 ! ! D1092 D(2,9,11,25) -128.8355 estimate D2E/DX2 ! ! D1093 D(4,9,11,1) 63.4777 estimate D2E/DX2 ! ! D1094 D(4,9,11,3) 0.0457 estimate D2E/DX2 ! ! D1095 D(4,9,11,18) 128.8885 estimate D2E/DX2 ! ! D1096 D(4,9,11,25) -65.3539 estimate D2E/DX2 ! ! D1097 D(23,9,11,1) -65.5522 estimate D2E/DX2 ! ! D1098 D(23,9,11,3) -128.9842 estimate D2E/DX2 ! ! D1099 D(23,9,11,18) -0.1414 estimate D2E/DX2 ! ! D1100 D(23,9,11,25) 165.6162 estimate D2E/DX2 ! ! D1101 D(28,9,11,1) 128.9444 estimate D2E/DX2 ! ! D1102 D(28,9,11,3) 65.5124 estimate D2E/DX2 ! ! D1103 D(28,9,11,18) -165.6448 estimate D2E/DX2 ! ! D1104 D(28,9,11,25) 0.1128 estimate D2E/DX2 ! ! D1105 D(22,9,13,1) 143.9326 estimate D2E/DX2 ! ! D1106 D(22,9,13,3) -144.0368 estimate D2E/DX2 ! ! D1107 D(22,9,13,5) 72.0196 estimate D2E/DX2 ! ! D1108 D(22,9,13,7) -0.031 estimate D2E/DX2 ! ! D1109 D(22,9,13,8) -72.0318 estimate D2E/DX2 ! ! D1110 D(23,9,13,1) 71.8814 estimate D2E/DX2 ! ! D1111 D(23,9,13,3) 143.9121 estimate D2E/DX2 ! ! D1112 D(23,9,13,5) -0.0315 estimate D2E/DX2 ! ! D1113 D(23,9,13,7) -72.0821 estimate D2E/DX2 ! ! D1114 D(23,9,13,8) -144.0829 estimate D2E/DX2 ! ! D1115 D(28,9,13,1) -144.0294 estimate D2E/DX2 ! ! D1116 D(28,9,13,3) -71.9988 estimate D2E/DX2 ! ! D1117 D(28,9,13,5) 144.0576 estimate D2E/DX2 ! ! D1118 D(28,9,13,7) 72.007 estimate D2E/DX2 ! ! D1119 D(28,9,13,8) 0.0062 estimate D2E/DX2 ! ! D1120 D(31,9,13,1) -72.0898 estimate D2E/DX2 ! ! D1121 D(31,9,13,3) -0.0592 estimate D2E/DX2 ! ! D1122 D(31,9,13,5) -144.0028 estimate D2E/DX2 ! ! D1123 D(31,9,13,7) 143.9466 estimate D2E/DX2 ! ! D1124 D(31,9,13,8) 71.9458 estimate D2E/DX2 ! ! D1125 D(33,9,13,1) -0.1237 estimate D2E/DX2 ! ! D1126 D(33,9,13,3) 71.907 estimate D2E/DX2 ! ! D1127 D(33,9,13,5) -72.0366 estimate D2E/DX2 ! ! D1128 D(33,9,13,7) -144.0873 estimate D2E/DX2 ! ! D1129 D(33,9,13,8) 143.912 estimate D2E/DX2 ! ! D1130 D(6,9,22,21) -62.8117 estimate D2E/DX2 ! ! D1131 D(10,9,22,21) 62.7433 estimate D2E/DX2 ! ! D1132 D(13,9,22,21) -0.0356 estimate D2E/DX2 ! ! D1133 D(31,9,22,21) -134.1179 estimate D2E/DX2 ! ! D1134 D(33,9,22,21) 134.1281 estimate D2E/DX2 ! ! D1135 D(4,9,23,19) -62.7094 estimate D2E/DX2 ! ! D1136 D(11,9,23,19) 62.9274 estimate D2E/DX2 ! ! D1137 D(13,9,23,19) 0.1416 estimate D2E/DX2 ! ! D1138 D(28,9,23,19) -134.1141 estimate D2E/DX2 ! ! D1139 D(31,9,23,19) 134.2461 estimate D2E/DX2 ! ! D1140 D(2,9,28,27) 62.7909 estimate D2E/DX2 ! ! D1141 D(11,9,28,27) -62.8078 estimate D2E/DX2 ! ! D1142 D(13,9,28,27) -0.011 estimate D2E/DX2 ! ! D1143 D(23,9,28,27) 134.2428 estimate D2E/DX2 ! ! D1144 D(33,9,28,27) -134.0774 estimate D2E/DX2 ! ! D1145 D(4,9,31,25) 62.9093 estimate D2E/DX2 ! ! D1146 D(10,9,31,25) -62.685 estimate D2E/DX2 ! ! D1147 D(13,9,31,25) 0.1029 estimate D2E/DX2 ! ! D1148 D(22,9,31,25) 134.186 estimate D2E/DX2 ! ! D1149 D(23,9,31,25) -134.0185 estimate D2E/DX2 ! ! D1150 D(2,9,33,18) -62.6312 estimate D2E/DX2 ! ! D1151 D(6,9,33,18) 62.9448 estimate D2E/DX2 ! ! D1152 D(13,9,33,18) 0.1653 estimate D2E/DX2 ! ! D1153 D(22,9,33,18) -133.9939 estimate D2E/DX2 ! ! D1154 D(28,9,33,18) 134.2453 estimate D2E/DX2 ! ! D1155 D(2,10,11,3) 63.4151 estimate D2E/DX2 ! ! D1156 D(2,10,11,6) -0.011 estimate D2E/DX2 ! ! D1157 D(2,10,11,14) 128.8248 estimate D2E/DX2 ! ! D1158 D(2,10,11,31) -65.4111 estimate D2E/DX2 ! ! D1159 D(5,10,11,3) -0.0599 estimate D2E/DX2 ! ! D1160 D(5,10,11,6) -63.486 estimate D2E/DX2 ! ! D1161 D(5,10,11,14) 65.3497 estimate D2E/DX2 ! ! D1162 D(5,10,11,31) -128.8862 estimate D2E/DX2 ! ! D1163 D(16,10,11,3) -65.5244 estimate D2E/DX2 ! ! D1164 D(16,10,11,6) -128.9505 estimate D2E/DX2 ! ! D1165 D(16,10,11,14) -0.1148 estimate D2E/DX2 ! ! D1166 D(16,10,11,31) 165.6493 estimate D2E/DX2 ! ! D1167 D(23,10,11,3) 128.9759 estimate D2E/DX2 ! ! D1168 D(23,10,11,6) 65.5497 estimate D2E/DX2 ! ! D1169 D(23,10,11,14) -165.6145 estimate D2E/DX2 ! ! D1170 D(23,10,11,31) 0.1496 estimate D2E/DX2 ! ! D1171 D(16,10,13,3) 72.0082 estimate D2E/DX2 ! ! D1172 D(16,10,13,4) -144.0654 estimate D2E/DX2 ! ! D1173 D(16,10,13,6) 144.0281 estimate D2E/DX2 ! ! D1174 D(16,10,13,7) -72.0129 estimate D2E/DX2 ! ! D1175 D(16,10,13,12) -0.0025 estimate D2E/DX2 ! ! D1176 D(18,10,13,3) 0.0741 estimate D2E/DX2 ! ! D1177 D(18,10,13,4) 144.0005 estimate D2E/DX2 ! ! D1178 D(18,10,13,6) 72.094 estimate D2E/DX2 ! ! D1179 D(18,10,13,7) -143.9469 estimate D2E/DX2 ! ! D1180 D(18,10,13,12) -71.9365 estimate D2E/DX2 ! ! D1181 D(19,10,13,3) 144.0339 estimate D2E/DX2 ! ! D1182 D(19,10,13,4) -72.0397 estimate D2E/DX2 ! ! D1183 D(19,10,13,6) -143.9462 estimate D2E/DX2 ! ! D1184 D(19,10,13,7) 0.0129 estimate D2E/DX2 ! ! D1185 D(19,10,13,12) 72.0233 estimate D2E/DX2 ! ! D1186 D(23,10,13,3) -143.9105 estimate D2E/DX2 ! ! D1187 D(23,10,13,4) 0.0159 estimate D2E/DX2 ! ! D1188 D(23,10,13,6) -71.8906 estimate D2E/DX2 ! ! D1189 D(23,10,13,7) 72.0684 estimate D2E/DX2 ! ! D1190 D(23,10,13,12) 144.0788 estimate D2E/DX2 ! ! D1191 D(33,10,13,3) -71.8982 estimate D2E/DX2 ! ! D1192 D(33,10,13,4) 72.0282 estimate D2E/DX2 ! ! D1193 D(33,10,13,6) 0.1217 estimate D2E/DX2 ! ! D1194 D(33,10,13,7) 144.0808 estimate D2E/DX2 ! ! D1195 D(33,10,13,12) -143.9088 estimate D2E/DX2 ! ! D1196 D(2,10,16,17) -62.7941 estimate D2E/DX2 ! ! D1197 D(11,10,16,17) 62.8088 estimate D2E/DX2 ! ! D1198 D(13,10,16,17) 0.0089 estimate D2E/DX2 ! ! D1199 D(23,10,16,17) -134.2424 estimate D2E/DX2 ! ! D1200 D(33,10,16,17) 134.0789 estimate D2E/DX2 ! ! D1201 D(5,10,18,14) -62.9154 estimate D2E/DX2 ! ! D1202 D(9,10,18,14) 62.6822 estimate D2E/DX2 ! ! D1203 D(13,10,18,14) -0.1136 estimate D2E/DX2 ! ! D1204 D(19,10,18,14) -134.1859 estimate D2E/DX2 ! ! D1205 D(23,10,18,14) 134.0287 estimate D2E/DX2 ! ! D1206 D(1,10,19,20) 62.8233 estimate D2E/DX2 ! ! D1207 D(9,10,19,20) -62.7393 estimate D2E/DX2 ! ! D1208 D(13,10,19,20) 0.0472 estimate D2E/DX2 ! ! D1209 D(18,10,19,20) 134.1189 estimate D2E/DX2 ! ! D1210 D(33,10,19,20) -134.1344 estimate D2E/DX2 ! ! D1211 D(5,10,23,22) 62.7086 estimate D2E/DX2 ! ! D1212 D(11,10,23,22) -62.9364 estimate D2E/DX2 ! ! D1213 D(13,10,23,22) -0.1394 estimate D2E/DX2 ! ! D1214 D(16,10,23,22) 134.1089 estimate D2E/DX2 ! ! D1215 D(18,10,23,22) -134.2629 estimate D2E/DX2 ! ! D1216 D(1,10,33,31) -62.9497 estimate D2E/DX2 ! ! D1217 D(2,10,33,31) 62.64 estimate D2E/DX2 ! ! D1218 D(13,10,33,31) -0.1652 estimate D2E/DX2 ! ! D1219 D(16,10,33,31) -134.2442 estimate D2E/DX2 ! ! D1220 D(19,10,33,31) 134.0105 estimate D2E/DX2 ! ! D1221 D(14,11,13,2) -144.0923 estimate D2E/DX2 ! ! D1222 D(14,11,13,4) 143.9082 estimate D2E/DX2 ! ! D1223 D(14,11,13,5) -72.1 estimate D2E/DX2 ! ! D1224 D(14,11,13,8) 71.8897 estimate D2E/DX2 ! ! D1225 D(14,11,13,12) -0.0909 estimate D2E/DX2 ! ! D1226 D(18,11,13,2) -71.9933 estimate D2E/DX2 ! ! D1227 D(18,11,13,4) -143.9929 estimate D2E/DX2 ! ! D1228 D(18,11,13,5) -0.0011 estimate D2E/DX2 ! ! D1229 D(18,11,13,8) 143.9887 estimate D2E/DX2 ! ! D1230 D(18,11,13,12) 72.0081 estimate D2E/DX2 ! ! D1231 D(25,11,13,2) 144.0928 estimate D2E/DX2 ! ! D1232 D(25,11,13,4) 72.0933 estimate D2E/DX2 ! ! D1233 D(25,11,13,5) -143.9149 estimate D2E/DX2 ! ! D1234 D(25,11,13,8) 0.0748 estimate D2E/DX2 ! ! D1235 D(25,11,13,12) -71.9058 estimate D2E/DX2 ! ! D1236 D(31,11,13,2) 72.0059 estimate D2E/DX2 ! ! D1237 D(31,11,13,4) 0.0063 estimate D2E/DX2 ! ! D1238 D(31,11,13,5) 143.9982 estimate D2E/DX2 ! ! D1239 D(31,11,13,8) -72.0121 estimate D2E/DX2 ! ! D1240 D(31,11,13,12) -143.9927 estimate D2E/DX2 ! ! D1241 D(33,11,13,2) 0.01 estimate D2E/DX2 ! ! D1242 D(33,11,13,4) -71.9896 estimate D2E/DX2 ! ! D1243 D(33,11,13,5) 72.0023 estimate D2E/DX2 ! ! D1244 D(33,11,13,8) -144.008 estimate D2E/DX2 ! ! D1245 D(33,11,13,12) 144.0114 estimate D2E/DX2 ! ! D1246 D(6,11,14,15) 62.8493 estimate D2E/DX2 ! ! D1247 D(10,11,14,15) -62.6826 estimate D2E/DX2 ! ! D1248 D(13,11,14,15) 0.1015 estimate D2E/DX2 ! ! D1249 D(31,11,14,15) 134.0562 estimate D2E/DX2 ! ! D1250 D(33,11,14,15) -134.1914 estimate D2E/DX2 ! ! D1251 D(3,11,18,16) 62.7835 estimate D2E/DX2 ! ! D1252 D(9,11,18,16) -62.7265 estimate D2E/DX2 ! ! D1253 D(13,11,18,16) 0.0216 estimate D2E/DX2 ! ! D1254 D(25,11,18,16) 134.006 estimate D2E/DX2 ! ! D1255 D(31,11,18,16) -133.9848 estimate D2E/DX2 ! ! D1256 D(1,11,25,24) -62.8422 estimate D2E/DX2 ! ! D1257 D(9,11,25,24) 62.6848 estimate D2E/DX2 ! ! D1258 D(13,11,25,24) -0.0947 estimate D2E/DX2 ! ! D1259 D(18,11,25,24) -134.0625 estimate D2E/DX2 ! ! D1260 D(33,11,25,24) 134.1787 estimate D2E/DX2 ! ! D1261 D(3,11,31,28) -62.7855 estimate D2E/DX2 ! ! D1262 D(10,11,31,28) 62.718 estimate D2E/DX2 ! ! D1263 D(13,11,31,28) -0.0277 estimate D2E/DX2 ! ! D1264 D(14,11,31,28) -134.0028 estimate D2E/DX2 ! ! D1265 D(18,11,31,28) 133.9809 estimate D2E/DX2 ! ! D1266 D(1,11,33,23) 62.8037 estimate D2E/DX2 ! ! D1267 D(6,11,33,23) -62.8163 estimate D2E/DX2 ! ! D1268 D(13,11,33,23) -0.0076 estimate D2E/DX2 ! ! D1269 D(14,11,33,23) 134.2436 estimate D2E/DX2 ! ! D1270 D(25,11,33,23) -134.2376 estimate D2E/DX2 ! ! D1271 D(15,12,13,2) 144.0368 estimate D2E/DX2 ! ! D1272 D(15,12,13,4) -143.9326 estimate D2E/DX2 ! ! D1273 D(15,12,13,6) -72.0196 estimate D2E/DX2 ! ! D1274 D(15,12,13,10) 72.0318 estimate D2E/DX2 ! ! D1275 D(15,12,13,11) 0.031 estimate D2E/DX2 ! ! D1276 D(17,12,13,2) 71.9988 estimate D2E/DX2 ! ! D1277 D(17,12,13,4) 144.0294 estimate D2E/DX2 ! ! D1278 D(17,12,13,6) -144.0576 estimate D2E/DX2 ! ! D1279 D(17,12,13,10) -0.0062 estimate D2E/DX2 ! ! D1280 D(17,12,13,11) -72.007 estimate D2E/DX2 ! ! D1281 D(26,12,13,2) -143.9121 estimate D2E/DX2 ! ! D1282 D(26,12,13,4) -71.8814 estimate D2E/DX2 ! ! D1283 D(26,12,13,6) 0.0315 estimate D2E/DX2 ! ! D1284 D(26,12,13,10) 144.0829 estimate D2E/DX2 ! ! D1285 D(26,12,13,11) 72.0821 estimate D2E/DX2 ! ! D1286 D(30,12,13,2) 0.0592 estimate D2E/DX2 ! ! D1287 D(30,12,13,4) 72.0898 estimate D2E/DX2 ! ! D1288 D(30,12,13,6) 144.0028 estimate D2E/DX2 ! ! D1289 D(30,12,13,10) -71.9458 estimate D2E/DX2 ! ! D1290 D(30,12,13,11) -143.9466 estimate D2E/DX2 ! ! D1291 D(32,12,13,2) -71.907 estimate D2E/DX2 ! ! D1292 D(32,12,13,4) 0.1237 estimate D2E/DX2 ! ! D1293 D(32,12,13,6) 72.0366 estimate D2E/DX2 ! ! D1294 D(32,12,13,10) -143.912 estimate D2E/DX2 ! ! D1295 D(32,12,13,11) 144.0873 estimate D2E/DX2 ! ! D1296 D(5,12,15,14) 62.8117 estimate D2E/DX2 ! ! D1297 D(8,12,15,14) -62.7433 estimate D2E/DX2 ! ! D1298 D(13,12,15,14) 0.0356 estimate D2E/DX2 ! ! D1299 D(30,12,15,14) 134.1179 estimate D2E/DX2 ! ! D1300 D(32,12,15,14) -134.1281 estimate D2E/DX2 ! ! D1301 D(3,12,17,16) -62.7909 estimate D2E/DX2 ! ! D1302 D(7,12,17,16) 62.8078 estimate D2E/DX2 ! ! D1303 D(13,12,17,16) 0.011 estimate D2E/DX2 ! ! D1304 D(26,12,17,16) -134.2428 estimate D2E/DX2 ! ! D1305 D(32,12,17,16) 134.0774 estimate D2E/DX2 ! ! D1306 D(1,12,26,24) 62.7094 estimate D2E/DX2 ! ! D1307 D(7,12,26,24) -62.9274 estimate D2E/DX2 ! ! D1308 D(13,12,26,24) -0.1416 estimate D2E/DX2 ! ! D1309 D(17,12,26,24) 134.1141 estimate D2E/DX2 ! ! D1310 D(30,12,26,24) -134.2461 estimate D2E/DX2 ! ! D1311 D(1,12,30,20) -62.9093 estimate D2E/DX2 ! ! D1312 D(8,12,30,20) 62.685 estimate D2E/DX2 ! ! D1313 D(13,12,30,20) -0.1029 estimate D2E/DX2 ! ! D1314 D(15,12,30,20) -134.186 estimate D2E/DX2 ! ! D1315 D(26,12,30,20) 134.0185 estimate D2E/DX2 ! ! D1316 D(3,12,32,29) 62.6312 estimate D2E/DX2 ! ! D1317 D(5,12,32,29) -62.9448 estimate D2E/DX2 ! ! D1318 D(13,12,32,29) -0.1653 estimate D2E/DX2 ! ! D1319 D(15,12,32,29) 133.9939 estimate D2E/DX2 ! ! D1320 D(17,12,32,29) -134.2453 estimate D2E/DX2 ! ! D1321 D(11,14,15,12) -0.0826 estimate D2E/DX2 ! ! D1322 D(11,14,15,17) 58.1969 estimate D2E/DX2 ! ! D1323 D(11,14,15,26) -58.3022 estimate D2E/DX2 ! ! D1324 D(18,14,15,12) -58.2969 estimate D2E/DX2 ! ! D1325 D(18,14,15,17) -0.0174 estimate D2E/DX2 ! ! D1326 D(18,14,15,26) -116.5165 estimate D2E/DX2 ! ! D1327 D(25,14,15,12) 58.2998 estimate D2E/DX2 ! ! D1328 D(25,14,15,17) 116.5792 estimate D2E/DX2 ! ! D1329 D(25,14,15,26) 0.0801 estimate D2E/DX2 ! ! D1330 D(3,14,18,10) 0.1161 estimate D2E/DX2 ! ! D1331 D(3,14,18,16) -58.2761 estimate D2E/DX2 ! ! D1332 D(3,14,18,33) 58.5054 estimate D2E/DX2 ! ! D1333 D(15,14,18,10) 58.3996 estimate D2E/DX2 ! ! D1334 D(15,14,18,16) 0.0075 estimate D2E/DX2 ! ! D1335 D(15,14,18,33) 116.7889 estimate D2E/DX2 ! ! D1336 D(25,14,18,10) -58.1932 estimate D2E/DX2 ! ! D1337 D(25,14,18,16) -116.5854 estimate D2E/DX2 ! ! D1338 D(25,14,18,33) 0.196 estimate D2E/DX2 ! ! D1339 D(1,14,25,6) -0.0045 estimate D2E/DX2 ! ! D1340 D(1,14,25,24) 58.2891 estimate D2E/DX2 ! ! D1341 D(1,14,25,31) -58.2079 estimate D2E/DX2 ! ! D1342 D(15,14,25,6) -58.2964 estimate D2E/DX2 ! ! D1343 D(15,14,25,24) -0.0027 estimate D2E/DX2 ! ! D1344 D(15,14,25,31) -116.4998 estimate D2E/DX2 ! ! D1345 D(18,14,25,6) 58.2023 estimate D2E/DX2 ! ! D1346 D(18,14,25,24) 116.496 estimate D2E/DX2 ! ! D1347 D(18,14,25,31) -0.0011 estimate D2E/DX2 ! ! D1348 D(3,15,17,5) 0.0753 estimate D2E/DX2 ! ! D1349 D(3,15,17,16) 58.2692 estimate D2E/DX2 ! ! D1350 D(3,15,17,30) -58.2005 estimate D2E/DX2 ! ! D1351 D(14,15,17,5) -58.1732 estimate D2E/DX2 ! ! D1352 D(14,15,17,16) 0.0207 estimate D2E/DX2 ! ! D1353 D(14,15,17,30) -116.4491 estimate D2E/DX2 ! ! D1354 D(26,15,17,5) 58.403 estimate D2E/DX2 ! ! D1355 D(26,15,17,16) 116.5969 estimate D2E/DX2 ! ! D1356 D(26,15,17,30) 0.1272 estimate D2E/DX2 ! ! D1357 D(1,15,26,8) -0.2065 estimate D2E/DX2 ! ! D1358 D(1,15,26,24) -58.5023 estimate D2E/DX2 ! ! D1359 D(1,15,26,32) 58.176 estimate D2E/DX2 ! ! D1360 D(14,15,26,8) 58.1691 estimate D2E/DX2 ! ! D1361 D(14,15,26,24) -0.1267 estimate D2E/DX2 ! ! D1362 D(14,15,26,32) 116.5515 estimate D2E/DX2 ! ! D1363 D(17,15,26,8) -58.4445 estimate D2E/DX2 ! ! D1364 D(17,15,26,24) -116.7403 estimate D2E/DX2 ! ! D1365 D(17,15,26,32) -0.062 estimate D2E/DX2 ! ! D1366 D(10,16,17,12) -0.012 estimate D2E/DX2 ! ! D1367 D(10,16,17,15) -58.2586 estimate D2E/DX2 ! ! D1368 D(10,16,17,30) 58.2326 estimate D2E/DX2 ! ! D1369 D(18,16,17,12) 58.2306 estimate D2E/DX2 ! ! D1370 D(18,16,17,15) -0.0161 estimate D2E/DX2 ! ! D1371 D(18,16,17,30) 116.4752 estimate D2E/DX2 ! ! D1372 D(19,16,17,12) -58.2605 estimate D2E/DX2 ! ! D1373 D(19,16,17,15) -116.5072 estimate D2E/DX2 ! ! D1374 D(19,16,17,30) -0.0159 estimate D2E/DX2 ! ! D1375 D(5,16,18,11) -0.0332 estimate D2E/DX2 ! ! D1376 D(5,16,18,14) 58.2417 estimate D2E/DX2 ! ! D1377 D(5,16,18,33) -58.3759 estimate D2E/DX2 ! ! D1378 D(17,16,18,11) -58.2696 estimate D2E/DX2 ! ! D1379 D(17,16,18,14) 0.0053 estimate D2E/DX2 ! ! D1380 D(17,16,18,33) -116.6122 estimate D2E/DX2 ! ! D1381 D(19,16,18,11) 58.206 estimate D2E/DX2 ! ! D1382 D(19,16,18,14) 116.4809 estimate D2E/DX2 ! ! D1383 D(19,16,18,33) -0.1367 estimate D2E/DX2 ! ! D1384 D(1,16,19,2) 0.0757 estimate D2E/DX2 ! ! D1385 D(1,16,19,20) -58.1696 estimate D2E/DX2 ! ! D1386 D(1,16,19,23) 58.4042 estimate D2E/DX2 ! ! D1387 D(17,16,19,2) 58.2652 estimate D2E/DX2 ! ! D1388 D(17,16,19,20) 0.02 estimate D2E/DX2 ! ! D1389 D(17,16,19,23) 116.5938 estimate D2E/DX2 ! ! D1390 D(18,16,19,2) -58.2078 estimate D2E/DX2 ! ! D1391 D(18,16,19,20) -116.453 estimate D2E/DX2 ! ! D1392 D(18,16,19,23) 0.1208 estimate D2E/DX2 ! ! D1393 D(1,17,30,7) -0.0382 estimate D2E/DX2 ! ! D1394 D(1,17,30,20) 58.2411 estimate D2E/DX2 ! ! D1395 D(1,17,30,32) -58.3801 estimate D2E/DX2 ! ! D1396 D(15,17,30,7) 58.1979 estimate D2E/DX2 ! ! D1397 D(15,17,30,20) 116.4772 estimate D2E/DX2 ! ! D1398 D(15,17,30,32) -0.144 estimate D2E/DX2 ! ! D1399 D(16,17,30,7) -58.2736 estimate D2E/DX2 ! ! D1400 D(16,17,30,20) 0.0058 estimate D2E/DX2 ! ! D1401 D(16,17,30,32) -116.6155 estimate D2E/DX2 ! ! D1402 D(1,18,33,9) -0.1556 estimate D2E/DX2 ! ! D1403 D(1,18,33,23) -58.3112 estimate D2E/DX2 ! ! D1404 D(1,18,33,31) 58.0228 estimate D2E/DX2 ! ! D1405 D(14,18,33,9) -58.4947 estimate D2E/DX2 ! ! D1406 D(14,18,33,23) -116.6503 estimate D2E/DX2 ! ! D1407 D(14,18,33,31) -0.3162 estimate D2E/DX2 ! ! D1408 D(16,18,33,9) 58.2556 estimate D2E/DX2 ! ! D1409 D(16,18,33,23) 0.1 estimate D2E/DX2 ! ! D1410 D(16,18,33,31) 116.434 estimate D2E/DX2 ! ! D1411 D(10,19,20,7) -0.0855 estimate D2E/DX2 ! ! D1412 D(10,19,20,21) 58.2903 estimate D2E/DX2 ! ! D1413 D(10,19,20,30) -58.3046 estimate D2E/DX2 ! ! D1414 D(16,19,20,7) 58.2027 estimate D2E/DX2 ! ! D1415 D(16,19,20,21) 116.5785 estimate D2E/DX2 ! ! D1416 D(16,19,20,30) -0.0164 estimate D2E/DX2 ! ! D1417 D(23,19,20,7) -58.3001 estimate D2E/DX2 ! ! D1418 D(23,19,20,21) 0.0757 estimate D2E/DX2 ! ! D1419 D(23,19,20,30) -116.5191 estimate D2E/DX2 ! ! D1420 D(5,19,23,9) -0.1966 estimate D2E/DX2 ! ! D1421 D(5,19,23,22) -58.4911 estimate D2E/DX2 ! ! D1422 D(5,19,23,33) 58.1878 estimate D2E/DX2 ! ! D1423 D(16,19,23,9) -58.4434 estimate D2E/DX2 ! ! D1424 D(16,19,23,22) -116.7379 estimate D2E/DX2 ! ! D1425 D(16,19,23,33) -0.0591 estimate D2E/DX2 ! ! D1426 D(20,19,23,9) 58.1695 estimate D2E/DX2 ! ! D1427 D(20,19,23,22) -0.125 estimate D2E/DX2 ! ! D1428 D(20,19,23,33) 116.5538 estimate D2E/DX2 ! ! D1429 D(5,20,21,4) 0.0045 estimate D2E/DX2 ! ! D1430 D(5,20,21,22) 58.2964 estimate D2E/DX2 ! ! D1431 D(5,20,21,29) -58.2023 estimate D2E/DX2 ! ! D1432 D(19,20,21,4) -58.2891 estimate D2E/DX2 ! ! D1433 D(19,20,21,22) 0.0027 estimate D2E/DX2 ! ! D1434 D(19,20,21,29) -116.496 estimate D2E/DX2 ! ! D1435 D(30,20,21,4) 58.2079 estimate D2E/DX2 ! ! D1436 D(30,20,21,22) 116.4998 estimate D2E/DX2 ! ! D1437 D(30,20,21,29) 0.0011 estimate D2E/DX2 ! ! D1438 D(2,20,30,12) 0.112 estimate D2E/DX2 ! ! D1439 D(2,20,30,17) -58.2741 estimate D2E/DX2 ! ! D1440 D(2,20,30,32) 58.506 estimate D2E/DX2 ! ! D1441 D(19,20,30,12) 58.3926 estimate D2E/DX2 ! ! D1442 D(19,20,30,17) 0.0065 estimate D2E/DX2 ! ! D1443 D(19,20,30,32) 116.7866 estimate D2E/DX2 ! ! D1444 D(21,20,30,12) -58.1998 estimate D2E/DX2 ! ! D1445 D(21,20,30,17) -116.5859 estimate D2E/DX2 ! ! D1446 D(21,20,30,32) 0.1943 estimate D2E/DX2 ! ! D1447 D(7,21,22,9) 0.0826 estimate D2E/DX2 ! ! D1448 D(7,21,22,23) 58.3022 estimate D2E/DX2 ! ! D1449 D(7,21,22,28) -58.1969 estimate D2E/DX2 ! ! D1450 D(20,21,22,9) -58.2998 estimate D2E/DX2 ! ! D1451 D(20,21,22,23) -0.0801 estimate D2E/DX2 ! ! D1452 D(20,21,22,28) -116.5792 estimate D2E/DX2 ! ! D1453 D(29,21,22,9) 58.2969 estimate D2E/DX2 ! ! D1454 D(29,21,22,23) 116.5165 estimate D2E/DX2 ! ! D1455 D(29,21,22,28) 0.0174 estimate D2E/DX2 ! ! D1456 D(2,21,29,8) -0.1161 estimate D2E/DX2 ! ! D1457 D(2,21,29,27) 58.2761 estimate D2E/DX2 ! ! D1458 D(2,21,29,32) -58.5054 estimate D2E/DX2 ! ! D1459 D(20,21,29,8) 58.1932 estimate D2E/DX2 ! ! D1460 D(20,21,29,27) 116.5854 estimate D2E/DX2 ! ! D1461 D(20,21,29,32) -0.196 estimate D2E/DX2 ! ! D1462 D(22,21,29,8) -58.3996 estimate D2E/DX2 ! ! D1463 D(22,21,29,27) -0.0075 estimate D2E/DX2 ! ! D1464 D(22,21,29,32) -116.7889 estimate D2E/DX2 ! ! D1465 D(4,22,23,10) 0.2065 estimate D2E/DX2 ! ! D1466 D(4,22,23,19) 58.5023 estimate D2E/DX2 ! ! D1467 D(4,22,23,33) -58.176 estimate D2E/DX2 ! ! D1468 D(21,22,23,10) -58.1691 estimate D2E/DX2 ! ! D1469 D(21,22,23,19) 0.1267 estimate D2E/DX2 ! ! D1470 D(21,22,23,33) -116.5515 estimate D2E/DX2 ! ! D1471 D(28,22,23,10) 58.4445 estimate D2E/DX2 ! ! D1472 D(28,22,23,19) 116.7403 estimate D2E/DX2 ! ! D1473 D(28,22,23,33) 0.062 estimate D2E/DX2 ! ! D1474 D(2,22,28,6) -0.0753 estimate D2E/DX2 ! ! D1475 D(2,22,28,27) -58.2692 estimate D2E/DX2 ! ! D1476 D(2,22,28,31) 58.2005 estimate D2E/DX2 ! ! D1477 D(21,22,28,6) 58.1732 estimate D2E/DX2 ! ! D1478 D(21,22,28,27) -0.0207 estimate D2E/DX2 ! ! D1479 D(21,22,28,31) 116.4491 estimate D2E/DX2 ! ! D1480 D(23,22,28,6) -58.403 estimate D2E/DX2 ! ! D1481 D(23,22,28,27) -116.5969 estimate D2E/DX2 ! ! D1482 D(23,22,28,31) -0.1272 estimate D2E/DX2 ! ! D1483 D(2,23,33,11) 0.0034 estimate D2E/DX2 ! ! D1484 D(2,23,33,18) 58.2378 estimate D2E/DX2 ! ! D1485 D(2,23,33,31) -58.238 estimate D2E/DX2 ! ! D1486 D(19,23,33,11) -58.2596 estimate D2E/DX2 ! ! D1487 D(19,23,33,18) -0.0251 estimate D2E/DX2 ! ! D1488 D(19,23,33,31) -116.5009 estimate D2E/DX2 ! ! D1489 D(22,23,33,11) 58.2681 estimate D2E/DX2 ! ! D1490 D(22,23,33,18) 116.5025 estimate D2E/DX2 ! ! D1491 D(22,23,33,31) 0.0267 estimate D2E/DX2 ! ! D1492 D(8,24,25,11) 0.0855 estimate D2E/DX2 ! ! D1493 D(8,24,25,14) -58.2903 estimate D2E/DX2 ! ! D1494 D(8,24,25,31) 58.3046 estimate D2E/DX2 ! ! D1495 D(26,24,25,11) 58.3001 estimate D2E/DX2 ! ! D1496 D(26,24,25,14) -0.0757 estimate D2E/DX2 ! ! D1497 D(26,24,25,31) 116.5191 estimate D2E/DX2 ! ! D1498 D(27,24,25,11) -58.2027 estimate D2E/DX2 ! ! D1499 D(27,24,25,14) -116.5785 estimate D2E/DX2 ! ! D1500 D(27,24,25,31) 0.0164 estimate D2E/DX2 ! ! D1501 D(6,24,26,12) 0.1966 estimate D2E/DX2 ! ! D1502 D(6,24,26,15) 58.4911 estimate D2E/DX2 ! ! D1503 D(6,24,26,32) -58.1878 estimate D2E/DX2 ! ! D1504 D(25,24,26,12) -58.1695 estimate D2E/DX2 ! ! D1505 D(25,24,26,15) 0.125 estimate D2E/DX2 ! ! D1506 D(25,24,26,32) -116.5538 estimate D2E/DX2 ! ! D1507 D(27,24,26,12) 58.4434 estimate D2E/DX2 ! ! D1508 D(27,24,26,15) 116.7379 estimate D2E/DX2 ! ! D1509 D(27,24,26,32) 0.0591 estimate D2E/DX2 ! ! D1510 D(3,24,27,4) -0.0757 estimate D2E/DX2 ! ! D1511 D(3,24,27,28) -58.2652 estimate D2E/DX2 ! ! D1512 D(3,24,27,29) 58.2078 estimate D2E/DX2 ! ! D1513 D(25,24,27,4) 58.1696 estimate D2E/DX2 ! ! D1514 D(25,24,27,28) -0.02 estimate D2E/DX2 ! ! D1515 D(25,24,27,29) 116.453 estimate D2E/DX2 ! ! D1516 D(26,24,27,4) -58.4042 estimate D2E/DX2 ! ! D1517 D(26,24,27,28) -116.5938 estimate D2E/DX2 ! ! D1518 D(26,24,27,29) -0.1208 estimate D2E/DX2 ! ! D1519 D(3,25,31,9) -0.112 estimate D2E/DX2 ! ! D1520 D(3,25,31,28) 58.2741 estimate D2E/DX2 ! ! D1521 D(3,25,31,33) -58.506 estimate D2E/DX2 ! ! D1522 D(14,25,31,9) 58.1998 estimate D2E/DX2 ! ! D1523 D(14,25,31,28) 116.5859 estimate D2E/DX2 ! ! D1524 D(14,25,31,33) -0.1943 estimate D2E/DX2 ! ! D1525 D(24,25,31,9) -58.3926 estimate D2E/DX2 ! ! D1526 D(24,25,31,28) -0.0065 estimate D2E/DX2 ! ! D1527 D(24,25,31,33) -116.7866 estimate D2E/DX2 ! ! D1528 D(3,26,32,7) -0.0034 estimate D2E/DX2 ! ! D1529 D(3,26,32,29) -58.2378 estimate D2E/DX2 ! ! D1530 D(3,26,32,30) 58.238 estimate D2E/DX2 ! ! D1531 D(15,26,32,7) -58.2681 estimate D2E/DX2 ! ! D1532 D(15,26,32,29) -116.5025 estimate D2E/DX2 ! ! D1533 D(15,26,32,30) -0.0267 estimate D2E/DX2 ! ! D1534 D(24,26,32,7) 58.2596 estimate D2E/DX2 ! ! D1535 D(24,26,32,29) 0.0251 estimate D2E/DX2 ! ! D1536 D(24,26,32,30) 116.5009 estimate D2E/DX2 ! ! D1537 D(8,27,28,9) 0.012 estimate D2E/DX2 ! ! D1538 D(8,27,28,22) 58.2586 estimate D2E/DX2 ! ! D1539 D(8,27,28,31) -58.2326 estimate D2E/DX2 ! ! D1540 D(24,27,28,9) 58.2605 estimate D2E/DX2 ! ! D1541 D(24,27,28,22) 116.5072 estimate D2E/DX2 ! ! D1542 D(24,27,28,31) 0.0159 estimate D2E/DX2 ! ! D1543 D(29,27,28,9) -58.2306 estimate D2E/DX2 ! ! D1544 D(29,27,28,22) 0.0161 estimate D2E/DX2 ! ! D1545 D(29,27,28,31) -116.4752 estimate D2E/DX2 ! ! D1546 D(6,27,29,7) 0.0332 estimate D2E/DX2 ! ! D1547 D(6,27,29,21) -58.2417 estimate D2E/DX2 ! ! D1548 D(6,27,29,32) 58.3759 estimate D2E/DX2 ! ! D1549 D(24,27,29,7) -58.206 estimate D2E/DX2 ! ! D1550 D(24,27,29,21) -116.4809 estimate D2E/DX2 ! ! D1551 D(24,27,29,32) 0.1367 estimate D2E/DX2 ! ! D1552 D(28,27,29,7) 58.2696 estimate D2E/DX2 ! ! D1553 D(28,27,29,21) -0.0053 estimate D2E/DX2 ! ! D1554 D(28,27,29,32) 116.6122 estimate D2E/DX2 ! ! D1555 D(4,28,31,11) 0.0382 estimate D2E/DX2 ! ! D1556 D(4,28,31,25) -58.2411 estimate D2E/DX2 ! ! D1557 D(4,28,31,33) 58.3801 estimate D2E/DX2 ! ! D1558 D(22,28,31,11) -58.1979 estimate D2E/DX2 ! ! D1559 D(22,28,31,25) -116.4772 estimate D2E/DX2 ! ! D1560 D(22,28,31,33) 0.144 estimate D2E/DX2 ! ! D1561 D(27,28,31,11) 58.2736 estimate D2E/DX2 ! ! D1562 D(27,28,31,25) -0.0058 estimate D2E/DX2 ! ! D1563 D(27,28,31,33) 116.6155 estimate D2E/DX2 ! ! D1564 D(4,29,32,12) 0.1556 estimate D2E/DX2 ! ! D1565 D(4,29,32,26) 58.3112 estimate D2E/DX2 ! ! D1566 D(4,29,32,30) -58.0228 estimate D2E/DX2 ! ! D1567 D(21,29,32,12) 58.4947 estimate D2E/DX2 ! ! D1568 D(21,29,32,26) 116.6503 estimate D2E/DX2 ! ! D1569 D(21,29,32,30) 0.3162 estimate D2E/DX2 ! ! D1570 D(27,29,32,12) -58.2556 estimate D2E/DX2 ! ! D1571 D(27,29,32,26) -0.1 estimate D2E/DX2 ! ! D1572 D(27,29,32,30) -116.434 estimate D2E/DX2 ! ! D1573 D(5,30,32,8) -0.1571 estimate D2E/DX2 ! ! D1574 D(5,30,32,26) -58.31 estimate D2E/DX2 ! ! D1575 D(5,30,32,29) 58.0207 estimate D2E/DX2 ! ! D1576 D(17,30,32,8) 58.2585 estimate D2E/DX2 ! ! D1577 D(17,30,32,26) 0.1056 estimate D2E/DX2 ! ! D1578 D(17,30,32,29) 116.4363 estimate D2E/DX2 ! ! D1579 D(20,30,32,8) -58.4933 estimate D2E/DX2 ! ! D1580 D(20,30,32,26) -116.6463 estimate D2E/DX2 ! ! D1581 D(20,30,32,29) -0.3156 estimate D2E/DX2 ! ! D1582 D(6,31,33,10) 0.1571 estimate D2E/DX2 ! ! D1583 D(6,31,33,18) -58.0207 estimate D2E/DX2 ! ! D1584 D(6,31,33,23) 58.31 estimate D2E/DX2 ! ! D1585 D(25,31,33,10) 58.4933 estimate D2E/DX2 ! ! D1586 D(25,31,33,18) 0.3156 estimate D2E/DX2 ! ! D1587 D(25,31,33,23) 116.6463 estimate D2E/DX2 ! ! D1588 D(28,31,33,10) -58.2585 estimate D2E/DX2 ! ! D1589 D(28,31,33,18) -116.4363 estimate D2E/DX2 ! ! D1590 D(28,31,33,23) -0.1056 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 198 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.244264 1.293957 -0.493010 2 29 0 0.000103 -2.589915 -0.493298 3 29 0 -0.000103 2.589915 0.493298 4 29 0 -2.244264 -1.293957 0.493010 5 29 0 2.244030 -1.294062 0.493258 6 29 0 -2.244030 1.294062 -0.493258 7 29 0 -0.000138 -1.599609 2.095452 8 29 0 -1.385379 0.801017 2.094663 9 29 0 -1.385693 -0.801047 -2.094626 10 29 0 1.385379 -0.801017 -2.094663 11 29 0 0.000138 1.599609 -2.095452 12 29 0 1.385693 0.801047 2.094626 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.582494 3.879802 -1.480536 15 50 0 2.564581 3.314631 1.480387 16 50 0 4.153188 -0.567095 -1.483415 17 50 0 4.153200 0.567061 1.483475 18 50 0 2.566581 1.477970 -3.310581 19 50 0 2.564711 -3.314477 -1.480521 20 50 0 1.582568 -3.879810 1.480520 21 50 0 -1.582494 -3.879802 1.480536 22 50 0 -2.564581 -3.314631 -1.480387 23 50 0 -0.000004 -2.960311 -3.314214 24 50 0 -2.564711 3.314477 1.480521 25 50 0 -1.582568 3.879810 -1.480520 26 50 0 0.000004 2.960311 3.314214 27 50 0 -4.153188 0.567095 1.483415 28 50 0 -4.153200 -0.567061 -1.483475 29 50 0 -2.566581 -1.477970 3.310581 30 50 0 2.566583 -1.478080 3.310553 31 50 0 -2.566583 1.478080 -3.310553 32 50 0 0.000096 -0.002766 4.447562 33 50 0 -0.000096 0.002766 -4.447562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.485613 0.000000 3 Cu 2.772994 5.272951 0.000000 4 Cu 5.274127 2.772994 4.485613 0.000000 5 Cu 2.769579 2.772677 4.485689 4.488294 0.000000 6 Cu 4.488294 4.485689 2.772677 2.769579 5.273925 7 Cu 4.484440 2.771702 4.485422 2.774409 2.774288 8 Cu 4.484791 4.485033 2.771915 2.773426 4.486253 9 Cu 4.486736 2.772135 4.485068 2.770553 4.484986 10 Cu 2.773426 2.771915 4.485033 4.484791 2.770868 11 Cu 2.774409 4.485422 2.771702 4.484440 4.484395 12 Cu 2.770553 4.485068 2.772135 4.486736 2.773194 13 Sn 2.637064 2.636475 2.636475 2.637064 2.636962 14 Sn 2.846004 6.733189 2.839796 6.731028 5.576949 15 Sn 2.842538 6.733175 2.842035 6.733423 4.724111 16 Sn 2.844013 4.724431 5.578883 6.735130 2.842640 17 Sn 2.842342 5.578740 4.724650 6.735871 2.844159 18 Sn 2.841911 5.574189 4.721629 6.730164 4.717774 19 Sn 4.723931 2.841974 6.733207 5.577057 2.842660 20 Sn 5.576785 2.839715 6.733260 4.722971 2.845753 21 Sn 6.731028 2.839796 6.733189 2.846004 4.722611 22 Sn 6.733423 2.842035 6.733175 2.842538 5.576801 23 Sn 5.576265 2.845129 6.730688 4.723176 4.723232 24 Sn 5.577057 6.733207 2.841974 4.723931 6.733299 25 Sn 4.722971 6.733260 2.839715 5.576785 6.731092 26 Sn 4.723176 6.730688 2.845129 5.576265 5.576122 27 Sn 6.735130 5.578883 4.724431 2.844013 6.735630 28 Sn 6.735871 4.724650 5.578740 2.842342 6.735025 29 Sn 6.730164 4.721629 5.574189 2.841911 5.577913 30 Sn 4.717539 4.721470 5.574351 5.578234 2.841664 31 Sn 5.578234 5.574351 4.721470 4.717539 6.730211 32 Sn 5.579161 5.577225 4.728446 4.726818 4.726437 33 Sn 4.726818 4.728446 5.577225 5.579161 5.579388 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.484395 0.000000 8 Cu 2.770868 2.771624 0.000000 9 Cu 2.773194 4.484888 4.485170 0.000000 10 Cu 4.486253 4.484916 5.272008 2.771072 0.000000 11 Cu 2.774288 5.272445 4.484916 2.771945 2.771624 12 Cu 4.484986 2.771945 2.771072 5.272297 4.485170 13 Sn 2.636962 2.636222 2.636004 2.636149 2.636004 14 Sn 4.722611 6.731743 5.573978 5.576521 4.725047 15 Sn 5.576801 5.577261 4.722052 6.732324 5.577639 16 Sn 6.735630 5.578933 6.734248 5.577411 2.844136 17 Sn 6.735025 4.724319 5.577109 6.734528 4.726049 18 Sn 5.577913 6.729393 6.730001 4.721539 2.840330 19 Sn 6.733299 4.723008 6.732194 4.722303 2.843497 20 Sn 6.731092 2.842959 5.576381 5.574139 4.722265 21 Sn 5.576949 2.842754 4.725047 4.722208 5.573978 22 Sn 4.724111 4.722742 5.577639 2.843444 4.722052 23 Sn 5.576122 5.578171 6.732221 2.840766 2.840623 24 Sn 2.842660 5.577044 2.843497 5.577571 6.732194 25 Sn 2.845753 6.731693 4.722265 4.725072 5.576381 26 Sn 4.723232 4.719984 2.840623 6.732275 6.732221 27 Sn 2.842640 4.724089 2.844136 4.725803 6.734248 28 Sn 2.844159 5.578781 4.726049 2.843827 5.577109 29 Sn 4.717774 2.842176 2.840330 5.573956 6.730001 30 Sn 6.730211 2.842410 4.721300 6.730143 5.574049 31 Sn 2.841664 6.729316 5.574049 2.840317 4.721300 32 Sn 5.579388 2.842944 2.846356 6.734826 6.734755 33 Sn 4.726437 6.736367 6.734755 2.846454 2.846356 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.484888 0.000000 13 Sn 2.636222 2.636149 0.000000 14 Sn 2.842754 4.722208 4.444000 0.000000 15 Sn 4.722742 2.843444 4.444705 3.170328 0.000000 16 Sn 4.724089 4.725803 4.446469 5.136474 5.135717 17 Sn 5.578781 2.843827 4.446496 5.134992 3.173777 18 Sn 2.842176 5.573956 4.442036 3.175892 5.130955 19 Sn 5.577044 5.577571 4.444710 7.261019 7.260306 20 Sn 6.731693 4.725072 4.444028 8.305386 7.261152 21 Sn 6.731743 5.576521 4.444000 8.888000 8.304101 22 Sn 5.577261 6.732324 4.444705 8.304101 8.889409 23 Sn 4.719984 6.732275 4.443811 7.256295 8.303023 24 Sn 4.723008 4.722303 4.444710 5.127062 5.129292 25 Sn 2.842959 5.574139 4.444028 3.165062 5.126914 26 Sn 5.578171 2.840766 4.443811 5.132189 3.172620 27 Sn 5.578933 5.577411 4.446469 7.256520 7.257919 28 Sn 4.724319 6.734528 4.446496 7.257602 8.305456 29 Sn 6.729393 4.721539 4.442036 8.299117 7.255857 30 Sn 6.729316 2.840317 4.442052 7.254644 5.130262 31 Sn 2.842410 6.730143 4.442052 5.131478 7.256368 32 Sn 6.736367 2.846454 4.447563 7.260900 5.136714 33 Sn 2.842944 6.734826 4.447563 5.132177 7.258553 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.176279 0.000000 18 Sn 3.168304 5.131285 0.000000 19 Sn 3.173543 5.135651 5.129978 0.000000 20 Sn 5.134888 5.136421 7.254567 3.170484 0.000000 21 Sn 7.256520 7.257602 8.299117 5.127062 3.165062 22 Sn 7.257919 8.305456 7.255857 5.129292 5.126914 23 Sn 5.131112 7.260115 5.126959 3.172637 5.132201 24 Sn 8.305521 7.258005 7.256554 8.889419 8.304077 25 Sn 7.257677 7.256625 5.131608 8.304077 8.888056 26 Sn 7.260081 5.131110 7.257586 8.303022 7.256321 27 Sn 8.892938 8.306388 8.304661 8.305521 7.257677 28 Sn 8.306388 8.892992 7.257818 7.258005 7.256625 29 Sn 8.304661 7.257818 8.884071 7.256554 5.131608 30 Sn 5.131212 3.168307 7.251045 5.130960 3.175785 31 Sn 7.257858 8.304706 5.133164 7.255880 8.299206 32 Sn 7.262446 5.134081 8.304710 7.258571 5.132156 33 Sn 5.134265 7.262609 3.171243 5.136698 7.260949 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.170328 0.000000 23 Sn 5.132189 3.172620 0.000000 24 Sn 7.261019 7.260306 8.303022 0.000000 25 Sn 8.305386 7.261152 7.256321 3.170484 0.000000 26 Sn 7.256295 8.303023 8.887622 3.172637 5.132201 27 Sn 5.136474 5.135717 7.260081 3.173543 5.134888 28 Sn 5.134992 3.173777 5.131110 5.135651 5.136421 29 Sn 3.175892 5.130955 7.257586 5.129978 7.254567 30 Sn 5.131478 7.256368 7.257542 7.255880 8.299206 31 Sn 7.254644 5.130262 5.127051 5.130960 3.175785 32 Sn 5.132177 7.258553 8.306157 5.136698 7.260949 33 Sn 7.260900 5.136714 3.172429 7.258571 5.132156 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.131112 0.000000 28 Sn 7.260115 3.176279 0.000000 29 Sn 5.126959 3.168304 5.131285 0.000000 30 Sn 5.127051 7.257858 8.304706 5.133164 0.000000 31 Sn 7.257542 5.131212 3.168307 7.251045 8.884105 32 Sn 3.172429 5.134265 7.262609 3.171243 3.171151 33 Sn 8.306157 7.262446 5.134081 8.304710 8.304763 31 32 33 31 Sn 0.000000 32 Sn 8.304763 0.000000 33 Sn 3.171151 8.895126 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.244264 1.293957 -0.493010 2 29 0 0.000103 -2.589915 -0.493298 3 29 0 -0.000103 2.589915 0.493298 4 29 0 -2.244264 -1.293957 0.493010 5 29 0 2.244030 -1.294062 0.493258 6 29 0 -2.244030 1.294062 -0.493258 7 29 0 -0.000138 -1.599609 2.095452 8 29 0 -1.385379 0.801017 2.094663 9 29 0 -1.385693 -0.801047 -2.094626 10 29 0 1.385379 -0.801017 -2.094663 11 29 0 0.000138 1.599609 -2.095452 12 29 0 1.385693 0.801047 2.094626 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.582494 3.879802 -1.480536 15 50 0 2.564581 3.314631 1.480387 16 50 0 4.153188 -0.567095 -1.483415 17 50 0 4.153200 0.567061 1.483475 18 50 0 2.566581 1.477970 -3.310581 19 50 0 2.564711 -3.314477 -1.480521 20 50 0 1.582568 -3.879810 1.480520 21 50 0 -1.582494 -3.879802 1.480536 22 50 0 -2.564581 -3.314631 -1.480387 23 50 0 -0.000004 -2.960311 -3.314214 24 50 0 -2.564711 3.314477 1.480521 25 50 0 -1.582568 3.879810 -1.480520 26 50 0 0.000004 2.960311 3.314214 27 50 0 -4.153188 0.567095 1.483415 28 50 0 -4.153200 -0.567061 -1.483475 29 50 0 -2.566581 -1.477970 3.310581 30 50 0 2.566583 -1.478080 3.310553 31 50 0 -2.566583 1.478080 -3.310553 32 50 0 0.000096 -0.002766 4.447562 33 50 0 -0.000096 0.002766 -4.447562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0146286 0.0146253 0.0146238 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 29 No pseudopotential on this center. 2 29 No pseudopotential on this center. 3 29 No pseudopotential on this center. 4 29 No pseudopotential on this center. 5 29 No pseudopotential on this center. 6 29 No pseudopotential on this center. 7 29 No pseudopotential on this center. 8 29 No pseudopotential on this center. 9 29 No pseudopotential on this center. 10 29 No pseudopotential on this center. 11 29 No pseudopotential on this center. 12 29 No pseudopotential on this center. 13 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 14 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 15 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 16 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 17 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 18 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 19 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 20 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 21 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 22 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 23 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 24 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 25 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 26 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 27 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 28 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 29 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 30 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 31 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 32 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 33 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 ====================================================================================================== There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 37791.1466010871 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107567 LenP2D= 264849. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.26D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ExpMin= 3.88D-02 ExpMax= 3.78D+05 ExpMxC= 3.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) 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(AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 44559948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2827. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3737 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2032 587. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.42763 SCF Done: E(RMN15L) = -24174.6567310 A.U. after 20 cycles NFock= 20 Conv=0.27D-08 -V/T= 2.1316 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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0.00221 0.00228 Alpha virt. eigenvalues -- 0.00231 0.00258 0.00260 0.00266 0.00273 Alpha virt. eigenvalues -- 0.00280 0.01016 0.01020 0.01023 0.01030 Alpha virt. eigenvalues -- 0.01871 0.02540 0.02549 0.02585 0.02797 Alpha virt. eigenvalues -- 0.02799 0.02811 0.02812 0.04311 0.04313 Alpha virt. eigenvalues -- 0.04316 0.04322 0.04329 0.05483 0.05490 Alpha virt. eigenvalues -- 0.05490 0.05498 0.05500 0.06663 0.06671 Alpha virt. eigenvalues -- 0.06671 0.06680 0.06685 0.06691 0.07584 Alpha virt. eigenvalues -- 0.07587 0.07589 0.07602 0.08323 0.08339 Alpha virt. eigenvalues -- 0.08349 0.08349 0.08367 0.08828 0.09583 Alpha virt. eigenvalues -- 0.09612 0.09621 0.09775 0.09782 0.09783 Alpha virt. eigenvalues -- 0.09785 0.09790 0.11517 0.11532 0.11536 Alpha virt. eigenvalues -- 0.12006 0.12016 0.12030 0.12523 0.12525 Alpha virt. eigenvalues -- 0.12528 0.12533 0.13139 0.13146 0.13147 Alpha virt. eigenvalues -- 0.13435 0.13438 0.13440 0.14246 0.14250 Alpha virt. eigenvalues -- 0.14269 0.14269 0.14282 0.14437 0.14440 Alpha virt. eigenvalues -- 0.14444 0.14447 0.15674 0.15680 0.15683 Alpha virt. eigenvalues -- 0.15694 0.15701 0.16417 0.16423 0.16424 Alpha virt. eigenvalues -- 0.16427 0.16441 0.16492 0.16494 0.16513 Alpha virt. eigenvalues -- 0.17993 0.18726 0.18729 0.18730 0.19803 Alpha virt. eigenvalues -- 0.19806 0.19807 0.19817 0.21723 0.21732 Alpha virt. eigenvalues -- 0.21739 0.21741 0.21752 0.21854 0.21855 Alpha virt. eigenvalues -- 0.21862 0.21871 0.21872 0.22548 0.22549 Alpha virt. eigenvalues -- 0.22555 0.24157 0.24179 0.24192 0.24211 Alpha virt. eigenvalues -- 0.24659 0.25062 0.25068 0.25075 0.25335 Alpha virt. eigenvalues -- 0.25354 0.25355 0.25356 0.27622 0.27634 Alpha virt. eigenvalues -- 0.27641 0.27643 0.27650 0.27662 0.27679 Alpha virt. eigenvalues -- 0.27682 0.28166 0.28176 0.28186 0.28205 Alpha virt. eigenvalues -- 0.28207 0.28950 0.28955 0.28956 0.31822 Alpha virt. eigenvalues -- 0.31828 0.31829 0.31841 0.31842 0.31842 Alpha virt. eigenvalues -- 0.31845 0.31857 0.31865 0.32762 0.32772 Alpha virt. eigenvalues -- 0.32796 0.32807 0.32813 0.33827 0.33829 Alpha virt. eigenvalues -- 0.33833 0.35082 0.35085 0.35109 0.35536 Alpha virt. eigenvalues -- 0.35542 0.35548 0.36936 0.36946 0.36958 Alpha virt. eigenvalues -- 0.36965 0.37083 0.37093 0.37100 0.39041 Alpha virt. eigenvalues -- 0.39045 0.39052 0.39067 0.39068 0.40345 Alpha virt. eigenvalues -- 0.40360 0.40363 0.40444 0.40444 0.40455 Alpha virt. eigenvalues -- 0.40461 0.41362 0.41596 0.41603 0.41612 Alpha virt. eigenvalues -- 0.41618 0.42839 0.42847 0.42849 0.42857 Alpha virt. eigenvalues -- 0.42870 0.45051 0.45055 0.45073 0.45888 Alpha virt. eigenvalues -- 0.45903 0.45909 0.45913 0.45918 0.47029 Alpha virt. eigenvalues -- 0.47036 0.47062 0.47507 0.47508 0.47516 Alpha virt. eigenvalues -- 0.47533 0.47961 0.47967 0.47976 0.48070 Alpha virt. eigenvalues -- 0.48074 0.48075 0.48100 0.48598 0.48602 Alpha virt. eigenvalues -- 0.48610 0.48775 0.48783 0.48797 0.48801 Alpha virt. eigenvalues -- 0.48811 0.49947 0.49951 0.49960 0.49966 Alpha virt. eigenvalues -- 0.49975 0.50620 0.50624 0.50630 0.50639 Alpha virt. eigenvalues -- 0.50641 0.50644 0.50648 0.50651 0.50761 Alpha virt. eigenvalues -- 0.50764 0.50782 0.51335 0.51336 0.51344 Alpha virt. eigenvalues -- 0.51353 0.51890 0.51905 0.51916 0.51925 Alpha virt. eigenvalues -- 0.51944 0.53233 0.54960 0.54973 0.54986 Alpha virt. eigenvalues -- 0.54988 0.56035 0.56036 0.56044 0.56050 Alpha virt. eigenvalues -- 0.56054 0.56375 0.56386 0.56394 0.56410 Alpha virt. eigenvalues -- 0.56431 0.56614 0.56762 0.56773 0.56776 Alpha virt. eigenvalues -- 0.57069 0.57070 0.57080 0.58883 0.58900 Alpha virt. eigenvalues -- 0.58902 0.58908 0.58908 0.59239 0.59253 Alpha virt. eigenvalues -- 0.59255 0.59275 0.61207 0.61219 0.61220 Alpha virt. eigenvalues -- 0.61224 0.61227 0.63277 0.63283 0.63294 Alpha virt. eigenvalues -- 0.63319 0.63324 0.63329 0.63456 0.63467 Alpha virt. eigenvalues -- 0.63473 0.63845 0.63876 0.63884 0.63903 Alpha virt. eigenvalues -- 0.64537 0.64542 0.64548 0.64678 0.64694 Alpha virt. eigenvalues -- 0.64695 0.64701 0.64711 0.69094 0.69101 Alpha virt. eigenvalues -- 0.69113 0.69429 0.69436 0.69454 0.69987 Alpha virt. eigenvalues -- 0.69993 0.70000 0.70037 0.70037 0.70224 Alpha virt. eigenvalues -- 0.70231 0.70253 0.70257 0.71539 0.71546 Alpha virt. eigenvalues -- 0.71557 0.71577 0.71578 0.71607 0.71616 Alpha virt. eigenvalues -- 0.78028 0.78094 0.78096 0.78110 0.78946 Alpha virt. eigenvalues -- 0.79839 0.79879 0.79898 0.79930 0.80508 Alpha virt. eigenvalues -- 0.80510 0.80514 0.80538 0.80549 0.81396 Alpha virt. eigenvalues -- 0.81438 0.81455 0.81932 0.81935 0.81956 Alpha virt. eigenvalues -- 0.84081 0.84113 0.84149 0.84158 0.84190 Alpha virt. eigenvalues -- 0.88739 0.88750 0.88785 0.88800 0.89198 Alpha virt. eigenvalues -- 0.89218 0.89231 0.89255 0.89271 0.90091 Alpha virt. eigenvalues -- 0.90100 0.90193 0.90199 0.90687 0.91561 Alpha virt. eigenvalues -- 0.91563 0.91570 0.91809 0.91877 0.91914 Alpha virt. eigenvalues -- 0.91936 0.92695 0.92711 0.92731 0.92735 Alpha virt. eigenvalues -- 0.92736 0.95465 0.95473 0.95499 0.96788 Alpha virt. eigenvalues -- 0.96801 0.96806 0.97373 0.97385 0.97417 Alpha virt. eigenvalues -- 0.97430 0.97458 0.97561 0.97573 0.97622 Alpha virt. eigenvalues -- 0.97624 0.97658 0.98521 0.98534 0.98642 Alpha virt. eigenvalues -- 0.98646 0.98658 0.98678 0.98688 0.98718 Alpha virt. eigenvalues -- 0.98882 0.98892 0.98905 0.98925 0.98977 Alpha virt. eigenvalues -- 0.99846 0.99899 0.99901 0.99910 0.99921 Alpha virt. eigenvalues -- 0.99945 0.99947 0.99996 1.01935 1.01938 Alpha virt. eigenvalues -- 1.01957 1.01974 1.04834 1.04843 1.04864 Alpha virt. eigenvalues -- 1.04869 1.04871 1.04974 1.04986 1.04996 Alpha virt. eigenvalues -- 1.06849 1.06890 1.06919 1.07565 1.07737 Alpha virt. eigenvalues -- 1.07748 1.07766 1.08439 1.08447 1.08474 Alpha virt. eigenvalues -- 1.08475 1.08492 1.08989 1.09010 1.09043 Alpha virt. eigenvalues -- 1.09529 1.09530 1.09542 1.11629 1.11644 Alpha virt. eigenvalues -- 1.11674 1.13011 1.13065 1.13073 1.13087 Alpha virt. eigenvalues -- 1.13141 1.13679 1.15385 1.15386 1.15399 Alpha virt. eigenvalues -- 1.15427 1.16526 1.16561 1.16572 1.19034 Alpha virt. eigenvalues -- 1.19038 1.19078 1.20481 1.20481 1.20487 Alpha virt. eigenvalues -- 1.20504 1.20509 1.22131 1.22161 1.22211 Alpha virt. eigenvalues -- 1.22227 1.22254 1.22456 1.22471 1.22511 Alpha virt. eigenvalues -- 1.23416 1.23421 1.23423 1.23429 1.24501 Alpha virt. eigenvalues -- 1.24530 1.24583 1.24602 1.29159 1.29216 Alpha virt. eigenvalues -- 1.29229 1.29242 1.29261 1.29273 1.29294 Alpha virt. eigenvalues -- 1.29313 1.30550 1.30573 1.30619 1.30675 Alpha virt. eigenvalues -- 1.30706 1.31246 1.31292 1.31313 1.31342 Alpha virt. eigenvalues -- 1.32360 1.32389 1.32404 1.32499 1.33360 Alpha virt. eigenvalues -- 1.33395 1.33428 1.33930 1.33944 1.33963 Alpha virt. eigenvalues -- 1.33977 1.33988 1.34002 1.34060 1.34100 Alpha virt. eigenvalues -- 1.35238 1.35247 1.35254 1.35262 1.35271 Alpha virt. eigenvalues -- 1.35285 1.35304 1.35318 1.35795 1.35844 Alpha virt. eigenvalues -- 1.35848 1.36577 1.36609 1.36614 1.36622 Alpha virt. eigenvalues -- 1.36642 1.37106 1.37132 1.37175 1.37218 Alpha virt. eigenvalues -- 1.38019 1.38089 1.38092 1.38116 1.38281 Alpha virt. eigenvalues -- 1.38295 1.38302 1.38312 1.38320 1.38331 Alpha virt. eigenvalues -- 1.38345 1.38379 1.39146 1.39161 1.39177 Alpha virt. eigenvalues -- 1.39189 1.39243 1.39245 1.39328 1.39655 Alpha virt. eigenvalues -- 1.39668 1.39672 1.39694 1.39710 1.40066 Alpha virt. eigenvalues -- 1.40100 1.40103 1.40490 1.40513 1.40527 Alpha virt. eigenvalues -- 1.40530 1.40811 1.40841 1.40848 1.41521 Alpha virt. eigenvalues -- 1.41535 1.41538 1.42406 1.42410 1.42423 Alpha virt. eigenvalues -- 1.42470 1.42483 1.44923 1.44925 1.44949 Alpha virt. eigenvalues -- 1.45182 1.45227 1.45256 1.45270 1.45273 Alpha virt. eigenvalues -- 1.45419 1.45445 1.45473 1.45479 1.45509 Alpha virt. eigenvalues -- 1.46062 1.46064 1.46091 1.46100 1.47609 Alpha virt. eigenvalues -- 1.47614 1.47618 1.47624 1.47631 1.48467 Alpha virt. eigenvalues -- 1.48486 1.48486 1.48497 1.48499 1.49927 Alpha virt. eigenvalues -- 1.49953 1.49959 1.50439 1.50446 1.50458 Alpha virt. eigenvalues -- 1.51022 1.51047 1.51059 1.51581 1.51634 Alpha virt. eigenvalues -- 1.51651 1.51814 1.51855 1.51894 1.51909 Alpha virt. eigenvalues -- 1.53516 1.53577 1.53588 1.53597 1.53617 Alpha virt. eigenvalues -- 1.55160 1.55207 1.55208 1.56735 1.56755 Alpha virt. eigenvalues -- 1.56800 1.56808 1.57673 1.57692 1.57699 Alpha virt. eigenvalues -- 1.57725 1.57734 1.58258 1.58263 1.58278 Alpha virt. eigenvalues -- 1.58348 1.58352 1.58368 1.58396 1.58424 Alpha virt. eigenvalues -- 1.59094 1.62011 1.62030 1.62075 1.63479 Alpha virt. eigenvalues -- 1.63481 1.63497 1.63507 1.63629 1.63630 Alpha virt. eigenvalues -- 1.63634 1.63932 1.63963 1.63969 1.63976 Alpha virt. eigenvalues -- 1.64213 1.64238 1.64259 1.64264 1.64280 Alpha virt. eigenvalues -- 1.64679 1.64707 1.64727 1.64810 1.64822 Alpha virt. eigenvalues -- 1.64835 1.64862 1.64878 1.68416 1.68432 Alpha virt. eigenvalues -- 1.68475 1.77966 1.78019 1.78059 1.78094 Alpha virt. eigenvalues -- 1.83124 1.83136 1.83148 1.83567 1.83596 Alpha virt. eigenvalues -- 1.83619 1.83652 1.83694 1.86394 1.86423 Alpha virt. eigenvalues -- 1.86458 1.86496 1.86529 1.91169 1.91208 Alpha virt. eigenvalues -- 1.91255 1.91298 1.93832 1.93862 1.93960 Alpha virt. eigenvalues -- 2.02880 2.02921 2.02930 2.06122 2.06132 Alpha virt. eigenvalues -- 2.06159 2.06173 2.06225 2.07593 2.43282 Alpha virt. eigenvalues -- 2.43302 2.43303 2.43309 2.44770 2.44783 Alpha virt. eigenvalues -- 2.44784 2.48081 2.48724 2.48738 2.48741 Alpha virt. eigenvalues -- 2.48771 2.50817 2.50836 2.50853 2.52793 Alpha virt. eigenvalues -- 2.52801 2.52827 2.52831 2.52875 2.53157 Alpha virt. eigenvalues -- 2.53185 2.53203 2.53530 2.53562 2.53568 Alpha virt. eigenvalues -- 2.53582 2.53591 2.53598 2.53618 2.53646 Alpha virt. eigenvalues -- 2.55889 2.56605 2.56606 2.56610 2.56635 Alpha virt. eigenvalues -- 2.56689 2.58776 2.58806 2.58819 2.58845 Alpha virt. eigenvalues -- 2.58857 2.59132 2.59137 2.59180 2.59190 Alpha virt. eigenvalues -- 2.61180 2.61199 2.61217 2.62104 2.62131 Alpha virt. eigenvalues -- 2.62136 2.62212 2.62720 2.62729 2.62741 Alpha virt. eigenvalues -- 2.62752 2.63048 2.63050 2.63063 2.63077 Alpha virt. eigenvalues -- 2.63085 2.63130 2.63144 2.63179 2.65480 Alpha virt. eigenvalues -- 2.65494 2.65565 2.67679 2.67685 2.67686 Alpha virt. eigenvalues -- 2.67833 2.67870 2.67899 2.67951 2.67967 Alpha virt. eigenvalues -- 2.68271 2.68293 2.68308 2.68576 2.68578 Alpha virt. eigenvalues -- 2.68591 2.68600 2.68621 2.68628 2.68694 Alpha virt. eigenvalues -- 2.68702 2.68716 2.70106 2.70122 2.70152 Alpha virt. eigenvalues -- 2.70175 2.70186 2.71367 2.71375 2.71392 Alpha virt. eigenvalues -- 2.71412 2.71420 2.72236 2.72273 2.72282 Alpha virt. eigenvalues -- 2.73338 2.73987 2.74026 2.74044 2.74096 Alpha virt. eigenvalues -- 2.74334 2.74342 2.74368 2.74386 2.74399 Alpha virt. eigenvalues -- 2.76451 2.76480 2.76497 2.77400 2.77421 Alpha virt. eigenvalues -- 2.77438 2.78253 2.79233 2.79253 2.79270 Alpha virt. eigenvalues -- 2.79295 2.79310 2.81104 2.81122 2.81140 Alpha virt. eigenvalues -- 2.84426 2.84435 2.84457 2.84464 2.84518 Alpha virt. eigenvalues -- 2.86807 2.86852 2.86861 2.87835 2.87863 Alpha virt. eigenvalues -- 2.87869 2.87926 2.88836 2.88848 2.88857 Alpha virt. eigenvalues -- 2.91014 2.91016 2.91049 2.91085 2.91758 Alpha virt. eigenvalues -- 2.91823 2.91865 2.98400 2.98419 2.98449 Alpha virt. eigenvalues -- 3.03156 3.03172 3.03217 3.03225 3.03235 Alpha virt. eigenvalues -- 3.10123 3.10130 3.10167 3.10170 3.10219 Alpha virt. eigenvalues -- 3.11670 3.11705 3.11739 3.11761 3.18242 Alpha virt. eigenvalues -- 3.18249 3.18327 3.18334 3.23376 3.23422 Alpha virt. eigenvalues -- 3.23452 3.27126 3.27128 3.27179 3.27217 Alpha virt. eigenvalues -- 3.27252 3.42833 3.42840 3.42860 3.45763 Alpha virt. eigenvalues -- 3.45772 3.45788 3.45795 3.45817 3.47583 Alpha virt. eigenvalues -- 3.47601 3.47628 3.47659 3.47738 3.47770 Alpha virt. eigenvalues -- 3.47823 3.48535 3.48617 3.48646 3.53532 Alpha virt. eigenvalues -- 3.54681 3.54686 3.54737 3.54746 3.54752 Alpha virt. eigenvalues -- 3.54770 3.54806 3.73511 4.05685 4.05698 Alpha virt. eigenvalues -- 4.05726 4.05730 4.05765 4.11017 4.11021 Alpha virt. eigenvalues -- 4.11051 4.11057 4.12854 4.12856 4.12903 Alpha virt. eigenvalues -- 4.12904 4.12913 4.15005 4.15016 4.15083 Alpha virt. eigenvalues -- 4.15087 4.16253 4.16275 4.16318 4.16368 Alpha virt. eigenvalues -- 4.16394 4.18242 4.18276 4.18375 4.29597 Alpha virt. eigenvalues -- 4.29620 4.29659 4.31673 4.31679 4.31701 Alpha virt. eigenvalues -- 4.31730 4.31741 4.33351 4.33364 4.33426 Alpha virt. eigenvalues -- 4.38034 4.38050 4.38060 4.38086 4.38791 Alpha virt. eigenvalues -- 4.38820 4.38837 4.40780 4.40793 4.40824 Alpha virt. eigenvalues -- 4.40863 4.40889 4.47728 4.47753 4.47784 Alpha virt. eigenvalues -- 4.47793 4.48336 4.48356 4.48383 4.48405 Alpha virt. eigenvalues -- 4.48414 4.51142 4.51162 4.51172 4.54898 Alpha virt. eigenvalues -- 4.56153 4.56206 4.56272 4.63771 4.63781 Alpha virt. eigenvalues -- 4.63832 4.64229 5.20355 5.20408 5.20510 Alpha virt. eigenvalues -- 5.98918 5.98919 5.98921 5.98922 5.98922 Alpha virt. eigenvalues -- 5.99189 5.99191 5.99193 5.99194 5.99243 Alpha virt. eigenvalues -- 5.99246 5.99247 5.99515 5.99517 5.99519 Alpha virt. eigenvalues -- 6.00055 6.00062 6.00068 6.00072 6.00409 Alpha virt. eigenvalues -- 6.00409 6.00412 6.00415 6.00503 6.00504 Alpha virt. eigenvalues -- 6.00504 6.00506 6.00510 6.00699 6.00701 Alpha virt. eigenvalues -- 6.00702 6.00771 6.00776 6.00776 6.00777 Alpha virt. eigenvalues -- 6.00779 6.01073 6.01076 6.01078 6.01081 Alpha virt. eigenvalues -- 6.01086 6.01600 6.01602 6.01615 6.01977 Alpha virt. eigenvalues -- 6.01985 6.02000 6.02011 6.02237 6.02239 Alpha virt. eigenvalues -- 6.02248 6.02433 6.02441 6.02444 6.02445 Alpha virt. eigenvalues -- 6.03434 6.03439 6.03443 6.03444 6.03448 Alpha virt. eigenvalues -- 6.03500 6.03504 6.03506 6.03623 6.03625 Alpha virt. eigenvalues -- 6.03628 6.03633 6.03634 6.03732 6.03732 Alpha virt. eigenvalues -- 6.03741 6.03745 6.06155 6.06166 6.06171 Alpha virt. eigenvalues -- 6.06472 6.06477 6.06482 6.06485 6.06499 Alpha virt. eigenvalues -- 6.08127 6.08143 6.08145 6.13473 36.90454 Alpha virt. eigenvalues -- 36.90473 36.90474 36.90494 36.90501 36.96215 Alpha virt. eigenvalues -- 36.98072 36.98073 36.98083 36.98158 36.98168 Alpha virt. eigenvalues -- 36.98183 36.98223 36.99464 36.99517 36.99529 Alpha virt. eigenvalues -- 36.99578 37.04075 37.04091 37.04104 37.65574 Alpha virt. eigenvalues -- 37.65582 37.65637 37.66227 37.66286 37.66292 Alpha virt. eigenvalues -- 37.66313 37.66332 37.71983 37.72000 37.72047 Alpha virt. eigenvalues -- 37.72050 37.72122 37.73056 37.73066 37.73089 Alpha virt. eigenvalues -- 37.73103 37.73139 37.75985 37.76062 37.76069 Alpha virt. eigenvalues -- 37.76119 37.78421 37.78435 37.78450 37.78469 Alpha virt. eigenvalues -- 37.83192 37.83214 37.83233 37.86355 37.86357 Alpha virt. eigenvalues -- 37.86383 37.90003 37.90030 37.90052 37.90062 Alpha virt. eigenvalues -- 37.90076 37.91868 37.91878 37.91949 37.94679 Alpha virt. eigenvalues -- 37.94683 37.94723 37.96260 37.96403 37.96406 Alpha virt. eigenvalues -- 37.96420 37.96442 37.97143 37.97172 37.97244 Alpha virt. eigenvalues -- 37.97263 37.98760 37.98815 37.98853 37.98907 Alpha virt. eigenvalues -- 37.98909 38.00120 38.00176 38.00178 38.14288 Alpha virt. eigenvalues -- 38.18535 38.18543 38.18561 114.10216 114.10223 Alpha virt. eigenvalues -- 114.10228 114.10231 114.10233 114.10803 114.10805 Alpha virt. eigenvalues -- 114.10810 114.10821 114.11203 114.11207 114.11219 Alpha virt. eigenvalues -- 114.12062 114.12081 114.12082 114.12094 114.13766 Alpha virt. eigenvalues -- 114.14972 114.14976 114.14986 114.49658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 30.129954 0.039090 -0.158216 -0.055007 -0.157246 0.038898 2 Cu 0.039090 30.122083 -0.054569 -0.158216 -0.158224 0.039105 3 Cu -0.158216 -0.054569 30.122083 0.039090 0.039105 -0.158224 4 Cu -0.055007 -0.158216 0.039090 30.129954 0.038898 -0.157246 5 Cu -0.157246 -0.158224 0.039105 0.038898 30.130109 -0.055026 6 Cu 0.038898 0.039105 -0.158224 -0.157246 -0.055026 30.130109 7 Cu 0.038846 -0.157865 0.038615 -0.154683 -0.154703 0.038844 8 Cu 0.039159 0.038987 -0.156801 -0.158910 0.039049 -0.157430 9 Cu 0.039029 -0.156769 0.038981 -0.157439 0.039153 -0.158931 10 Cu -0.158910 -0.156801 0.038987 0.039159 -0.157430 0.039049 11 Cu -0.154683 0.038615 -0.157865 0.038846 0.038844 -0.154703 12 Cu -0.157439 0.038981 -0.156769 0.039029 -0.158931 0.039153 13 Sn -1.165106 -1.154327 -1.154327 -1.165106 -1.165223 -1.165223 14 Sn 0.205704 -0.002397 0.208025 -0.002402 -0.004413 -0.018191 15 Sn 0.207634 -0.002307 0.206654 -0.002462 -0.017869 -0.003835 16 Sn 0.206131 -0.018460 -0.004267 -0.002425 0.207542 -0.002358 17 Sn 0.207624 -0.004275 -0.018427 -0.002359 0.206012 -0.002422 18 Sn 0.208678 -0.004134 -0.017933 -0.002429 -0.018352 -0.004266 19 Sn -0.017873 0.206639 -0.002309 -0.003843 0.207586 -0.002461 20 Sn -0.004412 0.208049 -0.002396 -0.018166 0.205799 -0.002401 21 Sn -0.002402 0.208025 -0.002397 0.205704 -0.018191 -0.004413 22 Sn -0.002462 0.206654 -0.002307 0.207634 -0.003835 -0.017869 23 Sn -0.003848 0.204474 -0.002326 -0.018267 -0.018270 -0.003851 24 Sn -0.003843 -0.002309 0.206639 -0.017873 -0.002461 0.207586 25 Sn -0.018166 -0.002396 0.208049 -0.004412 -0.002401 0.205799 26 Sn -0.018267 -0.002326 0.204474 -0.003848 -0.003851 -0.018270 27 Sn -0.002425 -0.004267 -0.018460 0.206131 -0.002358 0.207542 28 Sn -0.002359 -0.018427 -0.004275 0.207624 -0.002422 0.206012 29 Sn -0.002429 -0.017933 -0.004134 0.208678 -0.004266 -0.018352 30 Sn -0.018349 -0.017962 -0.004128 -0.004254 0.208785 -0.002430 31 Sn -0.004254 -0.004128 -0.017962 -0.018349 -0.002430 0.208785 32 Sn -0.004408 -0.004037 -0.017747 -0.017723 -0.017743 -0.004414 33 Sn -0.017723 -0.017747 -0.004037 -0.004408 -0.004414 -0.017743 7 8 9 10 11 12 1 Cu 0.038846 0.039159 0.039029 -0.158910 -0.154683 -0.157439 2 Cu -0.157865 0.038987 -0.156769 -0.156801 0.038615 0.038981 3 Cu 0.038615 -0.156801 0.038981 0.038987 -0.157865 -0.156769 4 Cu -0.154683 -0.158910 -0.157439 0.039159 0.038846 0.039029 5 Cu -0.154703 0.039049 0.039153 -0.157430 0.038844 -0.158931 6 Cu 0.038844 -0.157430 -0.158931 0.039049 -0.154703 0.039153 7 Cu 30.108692 -0.155474 0.039172 0.039186 -0.054285 -0.155391 8 Cu -0.155474 30.124036 0.039068 -0.054966 0.039186 -0.158062 9 Cu 0.039172 0.039068 30.124018 -0.158062 -0.155391 -0.054947 10 Cu 0.039186 -0.054966 -0.158062 30.124036 -0.155474 0.039068 11 Cu -0.054285 0.039186 -0.155391 -0.155474 30.108692 0.039172 12 Cu -0.155391 -0.158062 -0.054947 0.039068 0.039172 30.124018 13 Sn -1.146084 -1.159444 -1.159553 -1.159444 -1.146084 -1.159553 14 Sn -0.002313 -0.004274 -0.004336 -0.017452 0.207399 -0.017977 15 Sn -0.004255 -0.018534 -0.002356 -0.004118 -0.018683 0.206762 16 Sn -0.004513 -0.002376 -0.004018 0.205765 -0.017813 -0.017699 17 Sn -0.017783 -0.004034 -0.002379 -0.017664 -0.004527 0.205886 18 Sn -0.002278 -0.002406 -0.018206 0.207584 0.206534 -0.004149 19 Sn -0.018653 -0.002354 -0.018517 0.206733 -0.004252 -0.004114 20 Sn 0.207248 -0.004345 -0.004282 -0.017969 -0.002313 -0.017411 21 Sn 0.207399 -0.017452 -0.017977 -0.004274 -0.002313 -0.004336 22 Sn -0.018683 -0.004118 0.206762 -0.018534 -0.004255 -0.002356 23 Sn -0.003891 -0.002397 0.208676 0.208714 -0.019103 -0.002398 24 Sn -0.004252 0.206733 -0.004114 -0.002354 -0.018653 -0.018517 25 Sn -0.002313 -0.017969 -0.017411 -0.004345 0.207248 -0.004282 26 Sn -0.019103 0.208714 -0.002398 -0.002397 -0.003891 0.208676 27 Sn -0.017813 0.205765 -0.017699 -0.002376 -0.004513 -0.004018 28 Sn -0.004527 -0.017664 0.205886 -0.004034 -0.017783 -0.002379 29 Sn 0.206534 0.207584 -0.004149 -0.002406 -0.002278 -0.018206 30 Sn 0.206411 -0.018233 -0.002408 -0.004141 -0.002276 0.207574 31 Sn -0.002276 -0.004141 0.207574 -0.018233 0.206411 -0.002408 32 Sn 0.206393 0.205059 -0.002370 -0.002370 -0.002330 0.205040 33 Sn -0.002330 -0.002370 0.205040 0.205059 0.206393 -0.002370 13 14 15 16 17 18 1 Cu -1.165106 0.205704 0.207634 0.206131 0.207624 0.208678 2 Cu -1.154327 -0.002397 -0.002307 -0.018460 -0.004275 -0.004134 3 Cu -1.154327 0.208025 0.206654 -0.004267 -0.018427 -0.017933 4 Cu -1.165106 -0.002402 -0.002462 -0.002425 -0.002359 -0.002429 5 Cu -1.165223 -0.004413 -0.017869 0.207542 0.206012 -0.018352 6 Cu -1.165223 -0.018191 -0.003835 -0.002358 -0.002422 -0.004266 7 Cu -1.146084 -0.002313 -0.004255 -0.004513 -0.017783 -0.002278 8 Cu -1.159444 -0.004274 -0.018534 -0.002376 -0.004034 -0.002406 9 Cu -1.159553 -0.004336 -0.002356 -0.004018 -0.002379 -0.018206 10 Cu -1.159444 -0.017452 -0.004118 0.205765 -0.017664 0.207584 11 Cu -1.146084 0.207399 -0.018683 -0.017813 -0.004527 0.206534 12 Cu -1.159553 -0.017977 0.206762 -0.017699 0.205886 -0.004149 13 Sn 47.520697 -0.669704 -0.667096 -0.666787 -0.666714 -0.670628 14 Sn -0.669704 22.529469 0.113501 -0.042964 -0.043181 0.112276 15 Sn -0.667096 0.113501 22.528477 -0.042902 0.113021 -0.043283 16 Sn -0.666787 -0.042964 -0.042902 22.528416 0.111945 0.113930 17 Sn -0.666714 -0.043181 0.113021 0.111945 22.528290 -0.043424 18 Sn -0.670628 0.112276 -0.043283 0.113930 -0.043424 22.532040 19 Sn -0.667103 0.011187 0.011188 0.113212 -0.042890 -0.043586 20 Sn -0.669685 -0.001444 0.011183 -0.043185 -0.042961 0.011330 21 Sn -0.669704 -0.002105 -0.001459 0.011244 0.011222 -0.001499 22 Sn -0.667096 -0.001459 -0.002089 0.011260 -0.001456 0.011255 23 Sn -0.666255 0.011274 -0.001460 -0.043486 0.011197 -0.043720 24 Sn -0.667103 -0.043724 -0.043723 -0.001455 0.011256 0.011264 25 Sn -0.669685 0.113677 -0.043735 0.011221 0.011240 -0.043190 26 Sn -0.666255 -0.043498 0.113701 0.011200 -0.043472 0.011263 27 Sn -0.666787 0.011244 0.011260 -0.002085 -0.001464 -0.001455 28 Sn -0.666714 0.011222 -0.001456 -0.001464 -0.002085 0.011236 29 Sn -0.670628 -0.001499 0.011255 -0.001455 0.011236 -0.002121 30 Sn -0.670678 0.011330 -0.043580 -0.043424 0.113859 0.011459 31 Sn -0.670678 -0.043202 0.011270 0.011236 -0.001455 -0.043421 32 Sn -0.663462 0.011139 -0.043236 0.011150 -0.043155 -0.001456 33 Sn -0.663462 -0.042801 0.011225 -0.043147 0.011144 0.112737 19 20 21 22 23 24 1 Cu -0.017873 -0.004412 -0.002402 -0.002462 -0.003848 -0.003843 2 Cu 0.206639 0.208049 0.208025 0.206654 0.204474 -0.002309 3 Cu -0.002309 -0.002396 -0.002397 -0.002307 -0.002326 0.206639 4 Cu -0.003843 -0.018166 0.205704 0.207634 -0.018267 -0.017873 5 Cu 0.207586 0.205799 -0.018191 -0.003835 -0.018270 -0.002461 6 Cu -0.002461 -0.002401 -0.004413 -0.017869 -0.003851 0.207586 7 Cu -0.018653 0.207248 0.207399 -0.018683 -0.003891 -0.004252 8 Cu -0.002354 -0.004345 -0.017452 -0.004118 -0.002397 0.206733 9 Cu -0.018517 -0.004282 -0.017977 0.206762 0.208676 -0.004114 10 Cu 0.206733 -0.017969 -0.004274 -0.018534 0.208714 -0.002354 11 Cu -0.004252 -0.002313 -0.002313 -0.004255 -0.019103 -0.018653 12 Cu -0.004114 -0.017411 -0.004336 -0.002356 -0.002398 -0.018517 13 Sn -0.667103 -0.669685 -0.669704 -0.667096 -0.666255 -0.667103 14 Sn 0.011187 -0.001444 -0.002105 -0.001459 0.011274 -0.043724 15 Sn 0.011188 0.011183 -0.001459 -0.002089 -0.001460 -0.043723 16 Sn 0.113212 -0.043185 0.011244 0.011260 -0.043486 -0.001455 17 Sn -0.042890 -0.042961 0.011222 -0.001456 0.011197 0.011256 18 Sn -0.043586 0.011330 -0.001499 0.011255 -0.043720 0.011264 19 Sn 22.528404 0.113410 -0.043724 -0.043723 0.113671 -0.002089 20 Sn 0.113410 22.529370 0.113677 -0.043735 -0.043487 -0.001459 21 Sn -0.043724 0.113677 22.529469 0.113501 -0.043498 0.011187 22 Sn -0.043723 -0.043735 0.113501 22.528477 0.113701 0.011188 23 Sn 0.113671 -0.043487 -0.043498 0.113701 22.527602 -0.001460 24 Sn -0.002089 -0.001459 0.011187 0.011188 -0.001460 22.528404 25 Sn -0.001459 -0.002104 -0.001444 0.011183 0.011273 0.113410 26 Sn -0.001460 0.011273 0.011274 -0.001460 -0.002088 0.113671 27 Sn -0.001455 0.011221 -0.042964 -0.042902 0.011200 0.113212 28 Sn 0.011256 0.011240 -0.043181 0.113021 -0.043472 -0.042890 29 Sn 0.011264 -0.043190 0.112276 -0.043283 0.011263 -0.043586 30 Sn -0.043285 0.112305 -0.043202 0.011270 0.011264 0.011255 31 Sn 0.011255 -0.001499 0.011330 -0.043580 -0.043721 -0.043285 32 Sn 0.011224 -0.042791 -0.042801 0.011225 -0.001449 -0.043233 33 Sn -0.043233 0.011137 0.011139 -0.043236 0.113059 0.011224 25 26 27 28 29 30 1 Cu -0.018166 -0.018267 -0.002425 -0.002359 -0.002429 -0.018349 2 Cu -0.002396 -0.002326 -0.004267 -0.018427 -0.017933 -0.017962 3 Cu 0.208049 0.204474 -0.018460 -0.004275 -0.004134 -0.004128 4 Cu -0.004412 -0.003848 0.206131 0.207624 0.208678 -0.004254 5 Cu -0.002401 -0.003851 -0.002358 -0.002422 -0.004266 0.208785 6 Cu 0.205799 -0.018270 0.207542 0.206012 -0.018352 -0.002430 7 Cu -0.002313 -0.019103 -0.017813 -0.004527 0.206534 0.206411 8 Cu -0.017969 0.208714 0.205765 -0.017664 0.207584 -0.018233 9 Cu -0.017411 -0.002398 -0.017699 0.205886 -0.004149 -0.002408 10 Cu -0.004345 -0.002397 -0.002376 -0.004034 -0.002406 -0.004141 11 Cu 0.207248 -0.003891 -0.004513 -0.017783 -0.002278 -0.002276 12 Cu -0.004282 0.208676 -0.004018 -0.002379 -0.018206 0.207574 13 Sn -0.669685 -0.666255 -0.666787 -0.666714 -0.670628 -0.670678 14 Sn 0.113677 -0.043498 0.011244 0.011222 -0.001499 0.011330 15 Sn -0.043735 0.113701 0.011260 -0.001456 0.011255 -0.043580 16 Sn 0.011221 0.011200 -0.002085 -0.001464 -0.001455 -0.043424 17 Sn 0.011240 -0.043472 -0.001464 -0.002085 0.011236 0.113859 18 Sn -0.043190 0.011263 -0.001455 0.011236 -0.002121 0.011459 19 Sn -0.001459 -0.001460 -0.001455 0.011256 0.011264 -0.043285 20 Sn -0.002104 0.011273 0.011221 0.011240 -0.043190 0.112305 21 Sn -0.001444 0.011274 -0.042964 -0.043181 0.112276 -0.043202 22 Sn 0.011183 -0.001460 -0.042902 0.113021 -0.043283 0.011270 23 Sn 0.011273 -0.002088 0.011200 -0.043472 0.011263 0.011264 24 Sn 0.113410 0.113671 0.113212 -0.042890 -0.043586 0.011255 25 Sn 22.529370 -0.043487 -0.043185 -0.042961 0.011330 -0.001499 26 Sn -0.043487 22.527602 -0.043486 0.011197 -0.043720 -0.043721 27 Sn -0.043185 -0.043486 22.528416 0.111945 0.113930 0.011236 28 Sn -0.042961 0.011197 0.111945 22.528290 -0.043424 -0.001455 29 Sn 0.011330 -0.043720 0.113930 -0.043424 22.532040 -0.043421 30 Sn -0.001499 -0.043721 0.011236 -0.001455 -0.043421 22.532128 31 Sn 0.112305 0.011264 -0.043424 0.113859 0.011459 -0.002121 32 Sn 0.011137 0.113059 -0.043147 0.011144 0.112737 0.112845 33 Sn -0.042791 -0.001449 0.011150 -0.043155 -0.001456 -0.001456 31 32 33 1 Cu -0.004254 -0.004408 -0.017723 2 Cu -0.004128 -0.004037 -0.017747 3 Cu -0.017962 -0.017747 -0.004037 4 Cu -0.018349 -0.017723 -0.004408 5 Cu -0.002430 -0.017743 -0.004414 6 Cu 0.208785 -0.004414 -0.017743 7 Cu -0.002276 0.206393 -0.002330 8 Cu -0.004141 0.205059 -0.002370 9 Cu 0.207574 -0.002370 0.205040 10 Cu -0.018233 -0.002370 0.205059 11 Cu 0.206411 -0.002330 0.206393 12 Cu -0.002408 0.205040 -0.002370 13 Sn -0.670678 -0.663462 -0.663462 14 Sn -0.043202 0.011139 -0.042801 15 Sn 0.011270 -0.043236 0.011225 16 Sn 0.011236 0.011150 -0.043147 17 Sn -0.001455 -0.043155 0.011144 18 Sn -0.043421 -0.001456 0.112737 19 Sn 0.011255 0.011224 -0.043233 20 Sn -0.001499 -0.042791 0.011137 21 Sn 0.011330 -0.042801 0.011139 22 Sn -0.043580 0.011225 -0.043236 23 Sn -0.043721 -0.001449 0.113059 24 Sn -0.043285 -0.043233 0.011224 25 Sn 0.112305 0.011137 -0.042791 26 Sn 0.011264 0.113059 -0.001449 27 Sn -0.043424 -0.043147 0.011150 28 Sn 0.113859 0.011144 -0.043155 29 Sn 0.011459 0.112737 -0.001456 30 Sn -0.002121 0.112845 -0.001456 31 Sn 22.532128 -0.001456 0.112845 32 Sn -0.001456 22.523569 -0.002070 33 Sn 0.112845 -0.002070 22.523569 Mulliken charges: 1 1 Cu -0.230918 2 Cu -0.230823 3 Cu -0.230823 4 Cu -0.230918 5 Cu -0.230824 6 Cu -0.230824 7 Cu -0.233873 8 Cu -0.229588 9 Cu -0.229647 10 Cu -0.229588 11 Cu -0.233873 12 Cu -0.229647 13 Sn 1.735001 14 Sn -0.548111 15 Sn -0.548695 16 Sn -0.547969 17 Sn -0.547808 18 Sn -0.549650 19 Sn -0.548646 20 Sn -0.548005 21 Sn -0.548111 22 Sn -0.548695 23 Sn -0.548922 24 Sn -0.548646 25 Sn -0.548005 26 Sn -0.548922 27 Sn -0.547969 28 Sn -0.547808 29 Sn -0.549650 30 Sn -0.549698 31 Sn -0.549698 32 Sn -0.544323 33 Sn -0.544323 Sum of Mulliken charges = -12.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cu -0.230918 2 Cu -0.230823 3 Cu -0.230823 4 Cu -0.230918 5 Cu -0.230824 6 Cu -0.230824 7 Cu -0.233873 8 Cu -0.229588 9 Cu -0.229647 10 Cu -0.229588 11 Cu -0.233873 12 Cu -0.229647 13 Sn 1.735001 14 Sn -0.548111 15 Sn -0.548695 16 Sn -0.547969 17 Sn -0.547808 18 Sn -0.549650 19 Sn -0.548646 20 Sn -0.548005 21 Sn -0.548111 22 Sn -0.548695 23 Sn -0.548922 24 Sn -0.548646 25 Sn -0.548005 26 Sn -0.548922 27 Sn -0.547969 28 Sn -0.547808 29 Sn -0.549650 30 Sn -0.549698 31 Sn -0.549698 32 Sn -0.544323 33 Sn -0.544323 Electronic spatial extent (au): = 42749.3873 Charge= -12.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1377.4699 YY= -1377.0901 ZZ= -1377.0353 XY= -0.0021 XZ= -0.0033 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2715 YY= 0.1083 ZZ= 0.1631 XY= -0.0021 XZ= -0.0033 YZ= -0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39663.3413 YYYY= -39651.0185 ZZZZ= -39646.7200 XXXY= 0.0918 XXXZ= -0.1303 YYYX= 0.0137 YYYZ= -7.7108 ZZZX= -0.1645 ZZZY= -4.9362 XXYY= -13217.5684 XXZZ= -13219.2424 YYZZ= -13217.8744 XXYZ= -1.4074 YYXZ= -0.0577 ZZXY= 0.0597 N-N= 3.779114660109D+04 E-N=-1.331395317068D+05 KE= 2.136354410038D+04 Symmetry AG KE= 1.069704662913D+04 Symmetry AU KE= 1.066649747125D+04 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107567 LenP2D= 264849. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000097592 -0.000105878 -0.000058944 2 29 -0.000008233 0.000137616 0.000001052 3 29 0.000008233 -0.000137616 -0.000001052 4 29 0.000097592 0.000105878 0.000058944 5 29 -0.000078626 0.000110073 0.000040668 6 29 0.000078626 -0.000110073 -0.000040668 7 29 0.000009400 0.000067907 -0.000068286 8 29 0.000088442 -0.000042704 -0.000130423 9 29 0.000112290 0.000044893 0.000128229 10 29 -0.000088442 0.000042704 0.000130423 11 29 -0.000009400 -0.000067907 0.000068286 12 29 -0.000112290 -0.000044893 -0.000128229 13 50 -0.000000000 0.000000000 -0.000000000 14 50 -0.000642197 -0.001368549 0.000578995 15 50 -0.000924136 -0.001166622 -0.000549195 16 50 -0.001499606 0.000144996 0.000492097 17 50 -0.001494358 -0.000144865 -0.000492971 18 50 -0.000918543 -0.000587037 0.001247810 19 50 -0.000929207 0.001165745 0.000554667 20 50 -0.000646079 0.001366966 -0.000579564 21 50 0.000642197 0.001368549 -0.000578995 22 50 0.000924136 0.001166622 0.000549195 23 50 -0.000001459 0.001171768 0.001177912 24 50 0.000929207 -0.001165745 -0.000554667 25 50 0.000646079 -0.001366966 0.000579564 26 50 0.000001459 -0.001171768 -0.001177912 27 50 0.001499606 -0.000144996 -0.000492097 28 50 0.001494358 0.000144865 0.000492971 29 50 0.000918543 0.000587037 -0.001247810 30 50 -0.000918740 0.000587624 -0.001240814 31 50 0.000918740 -0.000587624 0.001240814 32 50 -0.000001390 0.000031825 -0.001613732 33 50 0.000001390 -0.000031825 0.001613732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613732 RMS 0.000728477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467687 RMS 0.000094278 Search for a local minimum. Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02489 0.02490 0.02491 0.02492 0.02495 Eigenvalues --- 0.02526 0.02526 0.02527 0.03396 0.03397 Eigenvalues --- 0.03402 0.03403 0.03406 0.03424 0.03426 Eigenvalues --- 0.03426 0.03432 0.03436 0.03531 0.03535 Eigenvalues --- 0.03537 0.03539 0.03779 0.03782 0.03782 Eigenvalues --- 0.03784 0.03788 0.03790 0.03791 0.04199 Eigenvalues --- 0.04202 0.04205 0.04206 0.04211 0.04245 Eigenvalues --- 0.04249 0.04251 0.04376 0.04377 0.04384 Eigenvalues --- 0.04399 0.04403 0.04408 0.04592 0.04594 Eigenvalues --- 0.04596 0.04597 0.04599 0.04636 0.04642 Eigenvalues --- 0.04645 0.04646 0.04806 0.04811 0.04812 Eigenvalues --- 0.04820 0.04823 0.04975 0.04977 0.04977 Eigenvalues --- 0.05033 0.05044 0.05051 0.05055 0.05057 Eigenvalues --- 0.05270 0.05271 0.05275 0.05597 0.05599 Eigenvalues --- 0.05601 0.05605 0.05606 0.05733 0.05735 Eigenvalues --- 0.05737 0.05846 0.06182 0.06182 0.06184 Eigenvalues --- 0.06206 0.06208 0.06208 0.06211 0.06647 Eigenvalues --- 0.06649 0.06650 0.06654 0.06924 0.06926 Eigenvalues --- 0.06929 0.06929 0.06931 RFO step: Lambda=-4.01828496D-04 EMin= 2.48910096D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00119644 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 3.41D-08 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24020 -0.00029 0.00000 -0.00548 -0.00548 5.23471 R2 5.23375 -0.00030 0.00000 -0.00562 -0.00562 5.22813 R3 5.24102 -0.00030 0.00000 -0.00569 -0.00569 5.23532 R4 5.24287 -0.00030 0.00000 -0.00563 -0.00563 5.23724 R5 5.23559 -0.00030 0.00000 -0.00551 -0.00551 5.23007 R6 4.98333 -0.00028 0.00000 -0.00530 -0.00530 4.97803 R7 5.37817 -0.00041 0.00000 -0.00822 -0.00822 5.36995 R8 5.37162 -0.00041 0.00000 -0.00811 -0.00811 5.36351 R9 5.37440 -0.00041 0.00000 -0.00812 -0.00812 5.36629 R10 5.37125 -0.00042 0.00000 -0.00828 -0.00828 5.36297 R11 5.37043 -0.00044 0.00000 -0.00868 -0.00868 5.36175 R12 5.24020 -0.00029 0.00000 -0.00548 -0.00548 5.23471 R13 5.23960 -0.00029 0.00000 -0.00545 -0.00545 5.23415 R14 5.23776 -0.00029 0.00000 -0.00551 -0.00552 5.23224 R15 5.23858 -0.00030 0.00000 -0.00571 -0.00571 5.23286 R16 5.23816 -0.00030 0.00000 -0.00568 -0.00569 5.23248 R17 4.98222 -0.00028 0.00000 -0.00531 -0.00531 4.97691 R18 5.37055 -0.00042 0.00000 -0.00841 -0.00840 5.36215 R19 5.36628 -0.00043 0.00000 -0.00856 -0.00856 5.35772 R20 5.36644 -0.00043 0.00000 -0.00857 -0.00856 5.35787 R21 5.37067 -0.00042 0.00000 -0.00840 -0.00840 5.36227 R22 5.37652 -0.00042 0.00000 -0.00828 -0.00828 5.36823 R23 5.23960 -0.00029 0.00000 -0.00545 -0.00545 5.23415 R24 5.23816 -0.00030 0.00000 -0.00568 -0.00569 5.23248 R25 5.23776 -0.00029 0.00000 -0.00551 -0.00552 5.23224 R26 5.23858 -0.00030 0.00000 -0.00571 -0.00571 5.23286 R27 4.98222 -0.00028 0.00000 -0.00531 -0.00531 4.97691 R28 5.36644 -0.00043 0.00000 -0.00857 -0.00856 5.35787 R29 5.37067 -0.00042 0.00000 -0.00840 -0.00840 5.36227 R30 5.37055 -0.00042 0.00000 -0.00841 -0.00840 5.36215 R31 5.36628 -0.00043 0.00000 -0.00856 -0.00856 5.35772 R32 5.37652 -0.00042 0.00000 -0.00828 -0.00828 5.36823 R33 5.23375 -0.00030 0.00000 -0.00562 -0.00562 5.22813 R34 5.24287 -0.00030 0.00000 -0.00563 -0.00563 5.23724 R35 5.24102 -0.00030 0.00000 -0.00569 -0.00569 5.23532 R36 5.23559 -0.00030 0.00000 -0.00551 -0.00551 5.23007 R37 4.98333 -0.00028 0.00000 -0.00530 -0.00530 4.97803 R38 5.37817 -0.00041 0.00000 -0.00822 -0.00822 5.36995 R39 5.37162 -0.00041 0.00000 -0.00811 -0.00811 5.36351 R40 5.37440 -0.00041 0.00000 -0.00812 -0.00812 5.36629 R41 5.37125 -0.00042 0.00000 -0.00828 -0.00828 5.36297 R42 5.37043 -0.00044 0.00000 -0.00868 -0.00868 5.36175 R43 5.24264 -0.00030 0.00000 -0.00560 -0.00560 5.23704 R44 5.23618 -0.00030 0.00000 -0.00555 -0.00555 5.23063 R45 5.24058 -0.00030 0.00000 -0.00566 -0.00566 5.23492 R46 4.98314 -0.00028 0.00000 -0.00528 -0.00528 4.97786 R47 5.37181 -0.00042 0.00000 -0.00833 -0.00832 5.36349 R48 5.37468 -0.00041 0.00000 -0.00813 -0.00813 5.36655 R49 5.37185 -0.00041 0.00000 -0.00814 -0.00814 5.36371 R50 5.37769 -0.00041 0.00000 -0.00818 -0.00818 5.36952 R51 5.36997 -0.00043 0.00000 -0.00862 -0.00862 5.36134 R52 5.23618 -0.00030 0.00000 -0.00555 -0.00555 5.23063 R53 5.24058 -0.00030 0.00000 -0.00566 -0.00566 5.23492 R54 5.24264 -0.00030 0.00000 -0.00560 -0.00560 5.23704 R55 4.98314 -0.00028 0.00000 -0.00528 -0.00528 4.97786 R56 5.37185 -0.00041 0.00000 -0.00814 -0.00814 5.36371 R57 5.37769 -0.00041 0.00000 -0.00818 -0.00818 5.36952 R58 5.37181 -0.00042 0.00000 -0.00833 -0.00832 5.36349 R59 5.37468 -0.00041 0.00000 -0.00813 -0.00813 5.36655 R60 5.36997 -0.00043 0.00000 -0.00862 -0.00862 5.36134 R61 5.23761 -0.00030 0.00000 -0.00558 -0.00558 5.23203 R62 5.23822 -0.00030 0.00000 -0.00561 -0.00561 5.23260 R63 4.98174 -0.00029 0.00000 -0.00533 -0.00533 4.97640 R64 5.37241 -0.00042 0.00000 -0.00830 -0.00830 5.36411 R65 5.37203 -0.00042 0.00000 -0.00829 -0.00829 5.36374 R66 5.37093 -0.00043 0.00000 -0.00834 -0.00833 5.36260 R67 5.37138 -0.00043 0.00000 -0.00835 -0.00835 5.36303 R68 5.37239 -0.00042 0.00000 -0.00836 -0.00836 5.36402 R69 5.23657 -0.00030 0.00000 -0.00564 -0.00564 5.23092 R70 4.98133 -0.00028 0.00000 -0.00535 -0.00535 4.97598 R71 5.37343 -0.00042 0.00000 -0.00824 -0.00824 5.36519 R72 5.36800 -0.00043 0.00000 -0.00863 -0.00862 5.35938 R73 5.37464 -0.00042 0.00000 -0.00838 -0.00838 5.36626 R74 5.36745 -0.00044 0.00000 -0.00859 -0.00859 5.35885 R75 5.37883 -0.00043 0.00000 -0.00842 -0.00842 5.37042 R76 5.23657 -0.00030 0.00000 -0.00564 -0.00564 5.23092 R77 5.23822 -0.00030 0.00000 -0.00561 -0.00561 5.23260 R78 4.98160 -0.00029 0.00000 -0.00537 -0.00537 4.97623 R79 5.37333 -0.00042 0.00000 -0.00823 -0.00823 5.36510 R80 5.36827 -0.00043 0.00000 -0.00865 -0.00864 5.35962 R81 5.37405 -0.00042 0.00000 -0.00832 -0.00832 5.36573 R82 5.36742 -0.00043 0.00000 -0.00857 -0.00857 5.35885 R83 5.37902 -0.00043 0.00000 -0.00842 -0.00842 5.37060 R84 5.23761 -0.00030 0.00000 -0.00558 -0.00558 5.23203 R85 4.98133 -0.00028 0.00000 -0.00535 -0.00535 4.97598 R86 5.37464 -0.00042 0.00000 -0.00838 -0.00838 5.36626 R87 5.36745 -0.00044 0.00000 -0.00859 -0.00859 5.35885 R88 5.37343 -0.00042 0.00000 -0.00824 -0.00824 5.36519 R89 5.36800 -0.00043 0.00000 -0.00863 -0.00862 5.35938 R90 5.37883 -0.00043 0.00000 -0.00842 -0.00842 5.37042 R91 4.98174 -0.00029 0.00000 -0.00533 -0.00533 4.97640 R92 5.37203 -0.00042 0.00000 -0.00829 -0.00829 5.36374 R93 5.37093 -0.00043 0.00000 -0.00834 -0.00833 5.36260 R94 5.37241 -0.00042 0.00000 -0.00830 -0.00830 5.36411 R95 5.37138 -0.00043 0.00000 -0.00835 -0.00835 5.36303 R96 5.37239 -0.00042 0.00000 -0.00836 -0.00836 5.36402 R97 4.98160 -0.00029 0.00000 -0.00537 -0.00537 4.97623 R98 5.37333 -0.00042 0.00000 -0.00823 -0.00823 5.36510 R99 5.37405 -0.00042 0.00000 -0.00832 -0.00832 5.36573 R100 5.36827 -0.00043 0.00000 -0.00865 -0.00864 5.35962 R101 5.36742 -0.00043 0.00000 -0.00857 -0.00857 5.35885 R102 5.37902 -0.00043 0.00000 -0.00842 -0.00842 5.37060 R103 5.99105 -0.00045 0.00000 -0.00885 -0.00885 5.98220 R104 6.00157 -0.00042 0.00000 -0.00816 -0.00816 5.99341 R105 5.98110 -0.00046 0.00000 -0.00923 -0.00922 5.97188 R106 5.99757 -0.00044 0.00000 -0.00878 -0.00878 5.98879 R107 5.99538 -0.00044 0.00000 -0.00852 -0.00852 5.98687 R108 6.00230 -0.00042 0.00000 -0.00814 -0.00814 5.99415 R109 5.98723 -0.00045 0.00000 -0.00881 -0.00881 5.97841 R110 5.99713 -0.00044 0.00000 -0.00876 -0.00876 5.98837 R111 5.98723 -0.00045 0.00000 -0.00878 -0.00878 5.97845 R112 5.99278 -0.00044 0.00000 -0.00865 -0.00865 5.98414 R113 5.99135 -0.00045 0.00000 -0.00888 -0.00888 5.98247 R114 5.99542 -0.00044 0.00000 -0.00852 -0.00852 5.98690 R115 5.98110 -0.00046 0.00000 -0.00923 -0.00922 5.97188 R116 6.00136 -0.00042 0.00000 -0.00812 -0.00812 5.99324 R117 5.99105 -0.00045 0.00000 -0.00885 -0.00885 5.98220 R118 6.00157 -0.00042 0.00000 -0.00816 -0.00816 5.99341 R119 5.99538 -0.00044 0.00000 -0.00852 -0.00852 5.98687 R120 5.99757 -0.00044 0.00000 -0.00878 -0.00878 5.98879 R121 5.99502 -0.00047 0.00000 -0.00931 -0.00931 5.98571 R122 5.99135 -0.00045 0.00000 -0.00888 -0.00888 5.98247 R123 5.99542 -0.00044 0.00000 -0.00852 -0.00852 5.98690 R124 5.99713 -0.00044 0.00000 -0.00876 -0.00876 5.98837 R125 6.00136 -0.00042 0.00000 -0.00812 -0.00812 5.99324 R126 5.99502 -0.00047 0.00000 -0.00931 -0.00931 5.98571 R127 6.00230 -0.00042 0.00000 -0.00814 -0.00814 5.99415 R128 5.98723 -0.00045 0.00000 -0.00881 -0.00881 5.97841 R129 5.98723 -0.00045 0.00000 -0.00878 -0.00878 5.97845 R130 5.99278 -0.00044 0.00000 -0.00865 -0.00865 5.98414 R131 5.99261 -0.00044 0.00000 -0.00863 -0.00863 5.98397 R132 5.99261 -0.00044 0.00000 -0.00863 -0.00863 5.98397 A1 1.88597 -0.00000 0.00000 -0.00003 -0.00003 1.88594 A2 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A3 1.99958 -0.00001 0.00000 -0.00025 -0.00025 1.99933 A4 1.99783 -0.00000 0.00000 -0.00008 -0.00008 1.99774 A5 1.88447 0.00000 0.00000 0.00003 0.00003 1.88450 A6 2.00100 -0.00001 0.00000 -0.00018 -0.00018 2.00082 A7 1.99717 -0.00001 0.00000 -0.00015 -0.00015 1.99702 A8 1.88495 -0.00000 0.00000 -0.00001 -0.00001 1.88494 A9 1.99756 -0.00000 0.00000 -0.00009 -0.00009 1.99747 A10 2.00026 -0.00000 0.00000 -0.00007 -0.00007 2.00019 A11 1.88429 -0.00000 0.00000 -0.00003 -0.00003 1.88426 A12 1.99743 -0.00001 0.00000 -0.00020 -0.00020 1.99723 A13 1.99750 -0.00001 0.00000 -0.00014 -0.00014 1.99736 A14 1.99727 -0.00001 0.00000 -0.00027 -0.00027 1.99700 A15 2.00075 -0.00001 0.00000 -0.00016 -0.00016 2.00059 A16 1.88894 -0.00002 0.00000 -0.00039 -0.00039 1.88855 A17 1.89117 -0.00002 0.00000 -0.00037 -0.00037 1.89080 A18 1.89151 -0.00002 0.00000 -0.00036 -0.00036 1.89115 A19 1.89239 -0.00001 0.00000 -0.00031 -0.00031 1.89208 A20 1.88983 -0.00002 0.00000 -0.00032 -0.00032 1.88951 A21 2.25209 0.00003 0.00000 0.00059 0.00060 2.25268 A22 2.25211 0.00002 0.00000 0.00035 0.00035 2.25246 A23 2.25403 0.00002 0.00000 0.00052 0.00052 2.25454 A24 2.25168 0.00002 0.00000 0.00049 0.00049 2.25217 A25 2.25210 0.00002 0.00000 0.00047 0.00047 2.25257 A26 1.88603 -0.00000 0.00000 -0.00004 -0.00004 1.88600 A27 1.88426 0.00000 0.00000 0.00001 0.00001 1.88427 A28 1.99994 -0.00001 0.00000 -0.00018 -0.00018 1.99975 A29 1.99706 -0.00001 0.00000 -0.00016 -0.00016 1.99690 A30 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A31 1.99983 -0.00001 0.00000 -0.00017 -0.00017 1.99965 A32 1.99727 -0.00001 0.00000 -0.00017 -0.00017 1.99710 A33 1.88485 -0.00000 0.00000 -0.00001 -0.00001 1.88484 A34 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88496 A35 1.99941 -0.00001 0.00000 -0.00016 -0.00016 1.99926 A36 1.99920 -0.00001 0.00000 -0.00015 -0.00015 1.99906 A37 1.99871 -0.00001 0.00000 -0.00011 -0.00011 1.99860 A38 1.99986 -0.00001 0.00000 -0.00011 -0.00011 1.99975 A39 2.00006 -0.00001 0.00000 -0.00012 -0.00012 1.99995 A40 1.99863 -0.00001 0.00000 -0.00010 -0.00011 1.99853 A41 1.89176 -0.00001 0.00000 -0.00029 -0.00029 1.89147 A42 1.89250 -0.00001 0.00000 -0.00029 -0.00029 1.89221 A43 1.89244 -0.00001 0.00000 -0.00029 -0.00029 1.89215 A44 1.89172 -0.00001 0.00000 -0.00029 -0.00029 1.89143 A45 1.88957 -0.00002 0.00000 -0.00041 -0.00041 1.88916 A46 2.25048 0.00002 0.00000 0.00036 0.00036 2.25084 A47 2.25065 0.00002 0.00000 0.00044 0.00044 2.25109 A48 2.25037 0.00002 0.00000 0.00037 0.00037 2.25074 A49 2.25241 0.00002 0.00000 0.00050 0.00050 2.25291 A50 2.25234 0.00002 0.00000 0.00051 0.00051 2.25285 A51 1.88603 -0.00000 0.00000 -0.00004 -0.00004 1.88600 A52 1.88426 0.00000 0.00000 0.00001 0.00001 1.88427 A53 1.99994 -0.00001 0.00000 -0.00018 -0.00018 1.99975 A54 1.99706 -0.00001 0.00000 -0.00016 -0.00016 1.99690 A55 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A56 1.99983 -0.00001 0.00000 -0.00017 -0.00017 1.99965 A57 1.99727 -0.00001 0.00000 -0.00017 -0.00017 1.99710 A58 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88496 A59 1.99863 -0.00001 0.00000 -0.00010 -0.00011 1.99853 A60 2.00006 -0.00001 0.00000 -0.00012 -0.00012 1.99995 A61 1.88485 -0.00000 0.00000 -0.00001 -0.00001 1.88484 A62 1.99920 -0.00001 0.00000 -0.00015 -0.00015 1.99906 A63 1.99941 -0.00001 0.00000 -0.00016 -0.00016 1.99926 A64 1.99986 -0.00001 0.00000 -0.00011 -0.00011 1.99975 A65 1.99871 -0.00001 0.00000 -0.00011 -0.00011 1.99860 A66 1.89244 -0.00001 0.00000 -0.00029 -0.00029 1.89215 A67 1.89172 -0.00001 0.00000 -0.00029 -0.00029 1.89143 A68 1.89176 -0.00001 0.00000 -0.00029 -0.00029 1.89147 A69 1.89250 -0.00001 0.00000 -0.00029 -0.00029 1.89221 A70 1.88957 -0.00002 0.00000 -0.00041 -0.00041 1.88916 A71 2.25048 0.00002 0.00000 0.00036 0.00036 2.25084 A72 2.25234 0.00002 0.00000 0.00051 0.00051 2.25285 A73 2.25065 0.00002 0.00000 0.00044 0.00044 2.25109 A74 2.25037 0.00002 0.00000 0.00037 0.00037 2.25074 A75 2.25241 0.00002 0.00000 0.00050 0.00050 2.25291 A76 1.88597 -0.00000 0.00000 -0.00003 -0.00003 1.88594 A77 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A78 1.99958 -0.00001 0.00000 -0.00025 -0.00025 1.99933 A79 1.99783 -0.00000 0.00000 -0.00008 -0.00008 1.99774 A80 1.88447 0.00000 0.00000 0.00003 0.00003 1.88450 A81 2.00100 -0.00001 0.00000 -0.00018 -0.00018 2.00082 A82 1.99717 -0.00001 0.00000 -0.00015 -0.00015 1.99702 A83 1.88429 -0.00000 0.00000 -0.00003 -0.00003 1.88426 A84 1.99743 -0.00001 0.00000 -0.00020 -0.00020 1.99723 A85 1.99750 -0.00001 0.00000 -0.00014 -0.00014 1.99736 A86 1.88495 -0.00000 0.00000 -0.00001 -0.00001 1.88494 A87 1.99756 -0.00000 0.00000 -0.00009 -0.00009 1.99747 A88 2.00026 -0.00000 0.00000 -0.00007 -0.00007 2.00019 A89 1.99727 -0.00001 0.00000 -0.00027 -0.00027 1.99700 A90 2.00075 -0.00001 0.00000 -0.00016 -0.00016 2.00059 A91 1.88894 -0.00002 0.00000 -0.00039 -0.00039 1.88855 A92 1.89117 -0.00002 0.00000 -0.00037 -0.00037 1.89080 A93 1.89151 -0.00002 0.00000 -0.00036 -0.00036 1.89115 A94 1.89239 -0.00001 0.00000 -0.00031 -0.00031 1.89208 A95 1.88983 -0.00002 0.00000 -0.00032 -0.00032 1.88951 A96 2.25209 0.00003 0.00000 0.00059 0.00060 2.25268 A97 2.25211 0.00002 0.00000 0.00035 0.00035 2.25246 A98 2.25403 0.00002 0.00000 0.00052 0.00052 2.25454 A99 2.25168 0.00002 0.00000 0.00049 0.00049 2.25217 A100 2.25210 0.00002 0.00000 0.00047 0.00047 2.25257 A101 1.88608 -0.00000 0.00000 -0.00004 -0.00004 1.88604 A102 1.88456 0.00000 0.00000 0.00002 0.00002 1.88458 A103 2.00081 -0.00001 0.00000 -0.00017 -0.00017 2.00065 A104 1.99715 -0.00001 0.00000 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0.00006 -2.03494 D1482 -0.00222 -0.00000 0.00000 -0.00007 -0.00007 -0.00229 D1483 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D1484 1.01644 -0.00000 0.00000 0.00000 0.00000 1.01644 D1485 -1.01644 0.00000 0.00000 -0.00001 -0.00001 -1.01645 D1486 -1.01682 -0.00000 0.00000 0.00000 0.00000 -1.01682 D1487 -0.00044 -0.00000 0.00000 0.00001 0.00001 -0.00043 D1488 -2.03332 -0.00000 0.00000 -0.00000 -0.00000 -2.03333 D1489 1.01697 0.00000 0.00000 -0.00001 -0.00001 1.01696 D1490 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03335 D1491 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00045 D1492 0.00149 0.00000 0.00000 0.00008 0.00008 0.00157 D1493 -1.01736 -0.00000 0.00000 -0.00001 -0.00001 -1.01737 D1494 1.01761 0.00000 0.00000 0.00001 0.00001 1.01762 D1495 1.01753 0.00000 0.00000 -0.00001 -0.00001 1.01752 D1496 -0.00132 -0.00000 0.00000 -0.00010 -0.00010 -0.00143 D1497 2.03364 -0.00000 0.00000 -0.00008 -0.00008 2.03357 D1498 -1.01583 0.00000 0.00000 0.00008 0.00008 -1.01575 D1499 -2.03468 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-2.03494 0.00000 0.00000 0.00005 0.00005 -2.03490 D1518 -0.00211 -0.00000 0.00000 -0.00008 -0.00008 -0.00219 D1519 -0.00195 -0.00000 0.00000 -0.00009 -0.00009 -0.00205 D1520 1.01708 0.00000 0.00000 -0.00005 -0.00005 1.01703 D1521 -1.02112 -0.00000 0.00000 -0.00009 -0.00009 -1.02121 D1522 1.01578 -0.00000 0.00000 -0.00007 -0.00007 1.01571 D1523 2.03481 0.00000 0.00000 -0.00002 -0.00002 2.03479 D1524 -0.00339 -0.00000 0.00000 -0.00006 -0.00006 -0.00345 D1525 -1.01914 -0.00000 0.00000 -0.00010 -0.00010 -1.01925 D1526 -0.00011 -0.00000 0.00000 -0.00006 -0.00006 -0.00017 D1527 -2.03831 -0.00000 0.00000 -0.00010 -0.00010 -2.03841 D1528 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D1529 -1.01644 0.00000 0.00000 -0.00000 -0.00000 -1.01644 D1530 1.01644 -0.00000 0.00000 0.00001 0.00001 1.01645 D1531 -1.01697 -0.00000 0.00000 0.00001 0.00001 -1.01696 D1532 -2.03335 -0.00000 0.00000 0.00000 0.00000 -2.03335 D1533 -0.00047 -0.00000 0.00000 0.00001 0.00001 -0.00045 D1534 1.01682 0.00000 0.00000 -0.00000 -0.00000 1.01682 D1535 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D1536 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 D1537 0.00021 -0.00000 0.00000 -0.00015 -0.00015 0.00006 D1538 1.01680 -0.00000 0.00000 -0.00013 -0.00013 1.01668 D1539 -1.01635 -0.00000 0.00000 -0.00009 -0.00009 -1.01644 D1540 1.01684 -0.00000 0.00000 -0.00012 -0.00012 1.01671 D1541 2.03343 -0.00000 0.00000 -0.00010 -0.00010 2.03334 D1542 0.00028 -0.00000 0.00000 -0.00006 -0.00006 0.00021 D1543 -1.01632 -0.00000 0.00000 -0.00010 -0.00010 -1.01641 D1544 0.00028 -0.00000 0.00000 -0.00007 -0.00007 0.00021 D1545 -2.03288 0.00000 0.00000 -0.00004 -0.00004 -2.03291 D1546 0.00058 0.00000 0.00000 0.00010 0.00010 0.00068 D1547 -1.01651 0.00000 0.00000 0.00012 0.00012 -1.01639 D1548 1.01885 0.00001 0.00000 0.00012 0.00012 1.01897 D1549 -1.01589 0.00000 0.00000 0.00006 0.00006 -1.01583 D1550 -2.03297 0.00000 0.00000 0.00008 0.00008 -2.03290 D1551 0.00239 0.00000 0.00000 0.00008 0.00008 0.00246 D1552 1.01700 0.00000 0.00000 0.00006 0.00006 1.01706 D1553 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D1554 2.03527 0.00000 0.00000 0.00008 0.00008 2.03535 D1555 0.00067 0.00000 0.00000 0.00009 0.00009 0.00076 D1556 -1.01650 0.00000 0.00000 0.00012 0.00012 -1.01638 D1557 1.01893 0.00001 0.00000 0.00011 0.00011 1.01903 D1558 -1.01574 0.00000 0.00000 0.00005 0.00005 -1.01570 D1559 -2.03291 0.00000 0.00000 0.00007 0.00007 -2.03284 D1560 0.00251 0.00000 0.00000 0.00006 0.00006 0.00258 D1561 1.01707 0.00000 0.00000 0.00005 0.00005 1.01711 D1562 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D1563 2.03532 0.00000 0.00000 0.00007 0.00007 2.03539 D1564 0.00272 0.00000 0.00000 0.00005 0.00005 0.00277 D1565 1.01772 0.00000 0.00000 0.00006 0.00006 1.01778 D1566 -1.01269 0.00000 0.00000 0.00010 0.00010 -1.01258 D1567 1.02092 0.00000 0.00000 0.00005 0.00005 1.02098 D1568 2.03593 0.00000 0.00000 0.00006 0.00006 2.03599 D1569 0.00552 0.00000 0.00000 0.00010 0.00010 0.00562 D1570 -1.01675 -0.00000 0.00000 -0.00005 -0.00005 -1.01680 D1571 -0.00175 -0.00000 0.00000 -0.00004 -0.00004 -0.00179 D1572 -2.03216 -0.00000 0.00000 -0.00000 -0.00000 -2.03216 D1573 -0.00274 -0.00000 0.00000 -0.00005 -0.00005 -0.00279 D1574 -1.01770 -0.00000 0.00000 -0.00007 -0.00007 -1.01777 D1575 1.01265 -0.00000 0.00000 -0.00010 -0.00010 1.01255 D1576 1.01680 0.00000 0.00000 0.00004 0.00004 1.01685 D1577 0.00184 0.00000 0.00000 0.00003 0.00003 0.00187 D1578 2.03220 0.00000 0.00000 -0.00001 -0.00001 2.03219 D1579 -1.02090 -0.00000 0.00000 -0.00005 -0.00005 -1.02095 D1580 -2.03586 -0.00000 0.00000 -0.00006 -0.00006 -2.03592 D1581 -0.00551 -0.00000 0.00000 -0.00010 -0.00010 -0.00561 D1582 0.00274 0.00000 0.00000 0.00005 0.00005 0.00279 D1583 -1.01265 0.00000 0.00000 0.00010 0.00010 -1.01255 D1584 1.01770 0.00000 0.00000 0.00007 0.00007 1.01777 D1585 1.02090 0.00000 0.00000 0.00005 0.00005 1.02095 D1586 0.00551 0.00000 0.00000 0.00010 0.00010 0.00561 D1587 2.03586 0.00000 0.00000 0.00006 0.00006 2.03592 D1588 -1.01680 -0.00000 0.00000 -0.00004 -0.00004 -1.01685 D1589 -2.03220 -0.00000 0.00000 0.00001 0.00001 -2.03219 D1590 -0.00184 -0.00000 0.00000 -0.00003 -0.00003 -0.00187 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.012213 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-2.024987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.241884 1.292548 -0.492551 2 29 0 0.000099 -2.587149 -0.492805 3 29 0 -0.000099 2.587149 0.492805 4 29 0 -2.241884 -1.292548 0.492551 5 29 0 2.241668 -1.292647 0.492779 6 29 0 -2.241668 1.292647 -0.492779 7 29 0 -0.000130 -1.597883 2.093218 8 29 0 -1.383897 0.800184 2.092401 9 29 0 -1.384189 -0.800215 -2.092363 10 29 0 1.383897 -0.800184 -2.092401 11 29 0 0.000130 1.597883 -2.093218 12 29 0 1.384189 0.800215 2.092363 13 50 0 0.000000 -0.000000 -0.000000 14 50 0 1.580057 3.874285 -1.478264 15 50 0 2.560841 3.309947 1.478236 16 50 0 4.147211 -0.566484 -1.481346 17 50 0 4.147232 0.566454 1.481395 18 50 0 2.562917 1.475666 -3.305695 19 50 0 2.560961 -3.309800 -1.478359 20 50 0 1.580124 -3.874297 1.478246 21 50 0 -1.580057 -3.874285 1.478264 22 50 0 -2.560841 -3.309947 -1.478236 23 50 0 -0.000004 -2.955792 -3.309530 24 50 0 -2.560961 3.309800 1.478359 25 50 0 -1.580124 3.874297 -1.478246 26 50 0 0.000004 2.955792 3.309530 27 50 0 -4.147211 0.566484 1.481346 28 50 0 -4.147232 -0.566454 -1.481395 29 50 0 -2.562917 -1.475666 3.305695 30 50 0 2.562920 -1.475770 3.305679 31 50 0 -2.562920 1.475770 -3.305679 32 50 0 0.000087 -0.002691 4.441099 33 50 0 -0.000087 0.002691 -4.441099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.480809 0.000000 3 Cu 2.770091 5.267332 0.000000 4 Cu 5.268521 2.770091 4.480809 0.000000 5 Cu 2.766607 2.769791 4.480886 4.483551 0.000000 6 Cu 4.483551 4.480886 2.769791 2.766607 5.268337 7 Cu 4.479667 2.768784 4.480604 2.771430 2.771323 8 Cu 4.480032 4.480264 2.768907 2.770413 4.481457 9 Cu 4.481904 2.769111 4.480294 2.767636 4.480211 10 Cu 2.770413 2.768907 4.480264 4.480032 2.767932 11 Cu 2.771430 4.480604 2.768784 4.479667 4.479625 12 Cu 2.767636 4.480294 2.769111 4.481904 2.770200 13 Sn 2.634261 2.633666 2.633666 2.634261 2.634168 14 Sn 2.841656 6.724397 2.835264 6.722165 5.569553 15 Sn 2.838245 6.724444 2.837592 6.724634 4.717719 16 Sn 2.839716 4.717926 5.571612 6.726363 2.838235 17 Sn 2.837962 5.571480 4.718143 6.727147 2.839858 18 Sn 2.837318 5.566583 4.715194 6.721294 4.711175 19 Sn 4.717546 2.837526 6.724472 5.569659 2.838352 20 Sn 5.569403 2.835184 6.724469 4.716435 2.841425 21 Sn 6.722165 2.835264 6.724397 2.841656 4.716101 22 Sn 6.724634 2.837592 6.724444 2.838245 5.569425 23 Sn 5.568647 2.840746 6.721752 4.716802 4.716853 24 Sn 5.569659 6.724472 2.837526 4.717546 6.724517 25 Sn 4.716435 6.724469 2.835184 5.569403 6.722227 26 Sn 4.716802 6.721752 2.840746 5.568647 5.568517 27 Sn 6.726363 5.571612 4.717926 2.839716 6.726916 28 Sn 6.727147 4.718143 5.571480 2.837962 6.726274 29 Sn 6.721294 4.715194 5.566583 2.837318 5.570460 30 Sn 4.710966 4.715050 5.566744 5.570762 2.837101 31 Sn 5.570762 5.566744 4.715050 4.710966 6.721345 32 Sn 5.571732 5.569814 4.721896 4.720296 4.719947 33 Sn 4.720296 4.721896 5.569814 5.571732 5.571941 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.479625 0.000000 8 Cu 2.767932 2.768671 0.000000 9 Cu 2.770200 4.480065 4.480349 0.000000 10 Cu 4.481457 4.480096 5.266349 2.768086 0.000000 11 Cu 2.771323 5.266799 4.480096 2.768974 2.768671 12 Cu 4.480211 2.768974 2.768086 5.266614 4.480349 13 Sn 2.634168 2.633400 2.633174 2.633307 2.633174 14 Sn 4.716101 6.722878 5.566396 5.569095 4.718718 15 Sn 5.569425 5.569881 4.715619 6.723532 5.570263 16 Sn 6.726916 5.571510 6.725519 5.569951 2.839702 17 Sn 6.726274 4.717976 5.569681 6.725783 4.719719 18 Sn 5.570460 6.720430 6.721091 4.715025 2.835783 19 Sn 6.724517 4.716568 6.723407 4.715849 2.839137 20 Sn 6.722227 2.838565 5.568965 5.566541 4.715739 21 Sn 5.569553 2.838369 4.718718 4.715681 5.566396 22 Sn 4.717719 4.716322 5.570263 2.839088 4.715619 23 Sn 5.568517 5.570782 6.723346 2.836191 2.836059 24 Sn 2.838352 5.569674 2.839137 5.570195 6.723407 25 Sn 2.841425 6.722833 4.715739 4.718748 5.568965 26 Sn 4.716853 4.713319 2.836059 6.723394 6.723346 27 Sn 2.838235 4.717749 2.839702 4.719486 6.725519 28 Sn 2.839858 5.571370 4.719719 2.839424 5.569681 29 Sn 4.711175 2.837766 2.835783 5.566387 6.721091 30 Sn 6.721345 2.837992 4.714803 6.721228 5.566487 31 Sn 2.837101 6.720366 5.566487 2.835780 4.714803 32 Sn 5.571941 2.838518 2.841902 6.725949 6.725887 33 Sn 4.719947 6.727492 6.725887 2.841999 2.841902 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.480065 0.000000 13 Sn 2.633400 2.633307 0.000000 14 Sn 2.838369 4.715681 4.437558 0.000000 15 Sn 4.716322 2.839088 4.438338 3.165645 0.000000 16 Sn 4.717749 4.719486 4.440118 5.129398 5.128588 17 Sn 5.571370 2.839424 4.440150 5.127545 3.169132 18 Sn 2.837766 5.566387 4.435511 3.171576 5.123533 19 Sn 5.569674 5.570195 4.438338 7.250741 7.250001 20 Sn 6.722833 4.718748 4.437587 8.293459 7.250873 21 Sn 6.722878 5.569095 4.437558 8.875116 8.292178 22 Sn 5.569881 6.723532 4.438338 8.292178 8.876675 23 Sn 4.713319 6.723394 4.437308 7.245694 8.290967 24 Sn 4.716568 4.715849 4.438338 5.119403 5.121802 25 Sn 2.838565 5.566541 4.437587 3.160181 5.119265 26 Sn 5.570782 2.836191 4.437308 5.124760 3.168114 27 Sn 5.571510 5.569951 4.440118 7.245855 7.247383 28 Sn 4.717976 6.725783 4.440150 7.247207 8.293621 29 Sn 6.720430 4.715025 4.435511 8.286885 7.245316 30 Sn 6.720366 2.835780 4.435535 7.243977 5.122757 31 Sn 2.837992 6.721228 4.435535 5.124117 7.245894 32 Sn 6.727492 2.841999 4.441100 7.250248 5.129288 33 Sn 2.838518 6.725949 4.441100 5.124889 7.248092 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.171969 0.000000 18 Sn 3.163640 5.123764 0.000000 19 Sn 3.168908 5.128523 5.122485 0.000000 20 Sn 5.127449 5.129359 7.243899 3.165787 0.000000 21 Sn 7.245855 7.247207 8.286885 5.119403 3.160181 22 Sn 7.247383 8.293621 7.245316 5.121802 5.119265 23 Sn 5.123519 7.249742 5.119219 3.168131 5.124769 24 Sn 8.293672 7.247469 7.246057 8.876676 8.292155 25 Sn 7.247269 7.245958 5.124235 8.292155 8.875174 26 Sn 7.249707 5.123525 7.247103 8.290961 7.245723 27 Sn 8.880235 8.294443 8.292658 8.293672 7.247269 28 Sn 8.294443 8.880301 7.247373 7.247469 7.245958 29 Sn 8.292658 7.247373 8.871021 7.246057 5.124235 30 Sn 5.123708 3.163658 7.240252 5.123543 3.171487 31 Sn 7.247402 8.292712 5.125836 7.245339 8.286975 32 Sn 7.252024 5.126654 8.292555 7.248105 5.124875 33 Sn 5.126810 7.252174 3.166668 5.129269 7.250293 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.165645 0.000000 23 Sn 5.124760 3.168114 0.000000 24 Sn 7.250741 7.250001 8.290961 0.000000 25 Sn 8.293459 7.250873 7.245723 3.165787 0.000000 26 Sn 7.245694 8.290967 8.874615 3.168131 5.124769 27 Sn 5.129398 5.128588 7.249707 3.168908 5.127449 28 Sn 5.127545 3.169132 5.123525 5.128523 5.129359 29 Sn 3.171576 5.123533 7.247103 5.122485 7.243899 30 Sn 5.124117 7.245894 7.247071 7.245339 8.286975 31 Sn 7.243977 5.122757 5.119306 5.123543 3.171487 32 Sn 5.124889 7.248092 8.294158 5.129269 7.250293 33 Sn 7.250248 5.129288 3.167503 7.248105 5.124875 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.123519 0.000000 28 Sn 7.249742 3.171969 0.000000 29 Sn 5.119219 3.163640 5.123764 0.000000 30 Sn 5.119306 7.247402 8.292712 5.125836 0.000000 31 Sn 7.247071 5.123708 3.163658 7.240252 8.871069 32 Sn 3.167503 5.126810 7.252174 3.166668 3.166583 33 Sn 8.294158 7.252024 5.126654 8.292555 8.292613 31 32 33 31 Sn 0.000000 32 Sn 8.292613 0.000000 33 Sn 3.166583 8.882200 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.241884 1.292548 -0.492551 2 29 0 0.000099 -2.587149 -0.492805 3 29 0 -0.000099 2.587149 0.492805 4 29 0 -2.241884 -1.292548 0.492551 5 29 0 2.241668 -1.292647 0.492779 6 29 0 -2.241668 1.292647 -0.492779 7 29 0 -0.000130 -1.597883 2.093218 8 29 0 -1.383897 0.800184 2.092401 9 29 0 -1.384189 -0.800215 -2.092363 10 29 0 1.383897 -0.800184 -2.092401 11 29 0 0.000130 1.597883 -2.093218 12 29 0 1.384189 0.800215 2.092363 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.580057 3.874285 -1.478264 15 50 0 2.560841 3.309947 1.478236 16 50 0 4.147211 -0.566484 -1.481346 17 50 0 4.147232 0.566454 1.481395 18 50 0 2.562917 1.475666 -3.305695 19 50 0 2.560961 -3.309800 -1.478359 20 50 0 1.580124 -3.874297 1.478246 21 50 0 -1.580057 -3.874285 1.478264 22 50 0 -2.560841 -3.309947 -1.478236 23 50 0 -0.000004 -2.955792 -3.309530 24 50 0 -2.560961 3.309800 1.478359 25 50 0 -1.580124 3.874297 -1.478246 26 50 0 0.000004 2.955792 3.309530 27 50 0 -4.147211 0.566484 1.481346 28 50 0 -4.147232 -0.566454 -1.481395 29 50 0 -2.562917 -1.475666 3.305695 30 50 0 2.562920 -1.475770 3.305679 31 50 0 -2.562920 1.475770 -3.305679 32 50 0 0.000087 -0.002691 4.441099 33 50 0 -0.000087 0.002691 -4.441099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0146702 0.0146666 0.0146648 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 37841.8123514273 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107691 LenP2D= 265309. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.23D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) 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(AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) Virtual (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) 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(AG) 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 44467500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1482 1295. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3555 2254. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.42785 SCF Done: E(RMN15L) = -24174.6570564 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.1316 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107691 LenP2D= 265309. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000006408 -0.000050984 -0.000080231 2 29 -0.000008155 0.000023243 -0.000024695 3 29 0.000008155 -0.000023243 0.000024695 4 29 -0.000006408 0.000050984 0.000080231 5 29 0.000024186 0.000055235 0.000063593 6 29 -0.000024186 -0.000055235 -0.000063593 7 29 0.000009366 0.000006654 0.000003834 8 29 0.000020733 -0.000005900 -0.000040233 9 29 0.000042861 0.000008255 0.000037779 10 29 -0.000020733 0.000005900 0.000040233 11 29 -0.000009366 -0.000006654 -0.000003834 12 29 -0.000042861 -0.000008255 -0.000037779 13 50 0.000000000 -0.000000000 -0.000000000 14 50 -0.000418432 -0.000857547 0.000365427 15 50 -0.000581715 -0.000741841 -0.000331233 16 50 -0.000941572 0.000072490 0.000307811 17 50 -0.000937718 -0.000072504 -0.000308380 18 50 -0.000585743 -0.000374702 0.000791671 19 50 -0.000586273 0.000740489 0.000335986 20 50 -0.000422038 0.000856479 -0.000365620 21 50 0.000418432 0.000857547 -0.000365427 22 50 0.000581715 0.000741841 0.000331233 23 50 -0.000001359 0.000721134 0.000742779 24 50 0.000586273 -0.000740489 -0.000335986 25 50 0.000422038 -0.000856479 0.000365620 26 50 0.000001359 -0.000721134 -0.000742779 27 50 0.000941572 -0.000072490 -0.000307811 28 50 0.000937718 0.000072504 0.000308380 29 50 0.000585743 0.000374702 -0.000791671 30 50 -0.000586345 0.000375537 -0.000786210 31 50 0.000586345 -0.000375537 0.000786210 32 50 -0.000001123 0.000015541 -0.000994829 33 50 0.000001123 -0.000015541 0.000994829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994829 RMS 0.000457427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293041 RMS 0.000058288 Search for a local minimum. Step number 2 out of a maximum of 198 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 1 2 DE= -3.25D-04 DEPred=-2.02D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 5.0454D-01 2.6650D-01 Trust test= 1.61D+00 RLast= 8.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01936 0.02488 0.02489 0.02490 0.02491 Eigenvalues --- 0.02494 0.02524 0.02525 0.02527 0.03395 Eigenvalues --- 0.03397 0.03401 0.03402 0.03405 0.03423 Eigenvalues --- 0.03425 0.03426 0.03432 0.03435 0.03531 Eigenvalues --- 0.03535 0.03536 0.03538 0.03780 0.03782 Eigenvalues --- 0.03782 0.03784 0.03787 0.03789 0.03790 Eigenvalues --- 0.04200 0.04202 0.04205 0.04206 0.04211 Eigenvalues --- 0.04245 0.04248 0.04251 0.04377 0.04377 Eigenvalues --- 0.04385 0.04400 0.04403 0.04409 0.04591 Eigenvalues --- 0.04593 0.04595 0.04596 0.04598 0.04636 Eigenvalues --- 0.04642 0.04645 0.04646 0.04806 0.04811 Eigenvalues --- 0.04812 0.04820 0.04822 0.04974 0.04976 Eigenvalues --- 0.04977 0.05044 0.05051 0.05055 0.05057 Eigenvalues --- 0.05268 0.05269 0.05273 0.05598 0.05599 Eigenvalues --- 0.05602 0.05605 0.05606 0.05733 0.05736 Eigenvalues --- 0.05738 0.05835 0.06183 0.06183 0.06185 Eigenvalues --- 0.06207 0.06209 0.06209 0.06212 0.06649 Eigenvalues --- 0.06650 0.06652 0.06656 0.06926 0.06928 Eigenvalues --- 0.06931 0.06931 0.06933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.95653146D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.62422 -1.62422 Iteration 1 RMS(Cart)= 0.00193505 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 4.08D-08 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.23471 -0.00017 -0.00891 0.00053 -0.00838 5.22633 R2 5.22813 -0.00018 -0.00912 0.00029 -0.00884 5.21929 R3 5.23532 -0.00018 -0.00925 0.00031 -0.00894 5.22638 R4 5.23724 -0.00018 -0.00914 0.00038 -0.00877 5.22848 R5 5.23007 -0.00017 -0.00895 0.00050 -0.00846 5.22161 R6 4.97803 -0.00017 -0.00860 0.00039 -0.00822 4.96982 R7 5.36995 -0.00026 -0.01335 -0.00005 -0.01340 5.35655 R8 5.36351 -0.00025 -0.01318 0.00010 -0.01308 5.35043 R9 5.36629 -0.00026 -0.01319 -0.00006 -0.01325 5.35304 R10 5.36297 -0.00026 -0.01344 -0.00013 -0.01357 5.34940 R11 5.36175 -0.00028 -0.01409 -0.00027 -0.01436 5.34739 R12 5.23471 -0.00017 -0.00891 0.00053 -0.00838 5.22633 R13 5.23415 -0.00017 -0.00886 0.00056 -0.00830 5.22584 R14 5.23224 -0.00017 -0.00896 0.00049 -0.00847 5.22377 R15 5.23286 -0.00018 -0.00928 0.00029 -0.00899 5.22387 R16 5.23248 -0.00018 -0.00923 0.00031 -0.00892 5.22355 R17 4.97691 -0.00017 -0.00862 0.00038 -0.00825 4.96866 R18 5.36215 -0.00026 -0.01365 -0.00013 -0.01378 5.34837 R19 5.35772 -0.00027 -0.01391 -0.00022 -0.01413 5.34360 R20 5.35787 -0.00027 -0.01391 -0.00023 -0.01413 5.34374 R21 5.36227 -0.00026 -0.01364 -0.00013 -0.01376 5.34851 R22 5.36823 -0.00026 -0.01345 -0.00012 -0.01357 5.35466 R23 5.23415 -0.00017 -0.00886 0.00056 -0.00830 5.22584 R24 5.23248 -0.00018 -0.00923 0.00031 -0.00892 5.22355 R25 5.23224 -0.00017 -0.00896 0.00049 -0.00847 5.22377 R26 5.23286 -0.00018 -0.00928 0.00029 -0.00899 5.22387 R27 4.97691 -0.00017 -0.00862 0.00038 -0.00825 4.96866 R28 5.35787 -0.00027 -0.01391 -0.00023 -0.01413 5.34374 R29 5.36227 -0.00026 -0.01364 -0.00013 -0.01376 5.34851 R30 5.36215 -0.00026 -0.01365 -0.00013 -0.01378 5.34837 R31 5.35772 -0.00027 -0.01391 -0.00022 -0.01413 5.34360 R32 5.36823 -0.00026 -0.01345 -0.00012 -0.01357 5.35466 R33 5.22813 -0.00018 -0.00912 0.00029 -0.00884 5.21929 R34 5.23724 -0.00018 -0.00914 0.00038 -0.00877 5.22848 R35 5.23532 -0.00018 -0.00925 0.00031 -0.00894 5.22638 R36 5.23007 -0.00017 -0.00895 0.00050 -0.00846 5.22161 R37 4.97803 -0.00017 -0.00860 0.00039 -0.00822 4.96982 R38 5.36995 -0.00026 -0.01335 -0.00005 -0.01340 5.35655 R39 5.36351 -0.00025 -0.01318 0.00010 -0.01308 5.35043 R40 5.36629 -0.00026 -0.01319 -0.00006 -0.01325 5.35304 R41 5.36297 -0.00026 -0.01344 -0.00013 -0.01357 5.34940 R42 5.36175 -0.00028 -0.01409 -0.00027 -0.01436 5.34739 R43 5.23704 -0.00017 -0.00910 0.00040 -0.00871 5.22833 R44 5.23063 -0.00017 -0.00901 0.00047 -0.00855 5.22209 R45 5.23492 -0.00018 -0.00919 0.00034 -0.00886 5.22606 R46 4.97786 -0.00017 -0.00858 0.00041 -0.00817 4.96968 R47 5.36349 -0.00026 -0.01352 -0.00017 -0.01368 5.34980 R48 5.36655 -0.00026 -0.01320 -0.00008 -0.01328 5.35328 R49 5.36371 -0.00025 -0.01322 0.00008 -0.01314 5.35057 R50 5.36952 -0.00026 -0.01328 -0.00002 -0.01330 5.35621 R51 5.36134 -0.00027 -0.01401 -0.00024 -0.01424 5.34710 R52 5.23063 -0.00017 -0.00901 0.00047 -0.00855 5.22209 R53 5.23492 -0.00018 -0.00919 0.00034 -0.00886 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0.00219 0.00000 0.00013 0.00003 0.00016 0.00235 D1393 -0.00076 -0.00000 -0.00015 -0.00006 -0.00021 -0.00096 D1394 1.01638 -0.00000 -0.00019 -0.00007 -0.00026 1.01612 D1395 -1.01903 -0.00001 -0.00018 -0.00011 -0.00029 -1.01932 D1396 1.01570 -0.00000 -0.00007 0.00001 -0.00007 1.01563 D1397 2.03284 -0.00000 -0.00012 -0.00001 -0.00013 2.03271 D1398 -0.00258 -0.00000 -0.00010 -0.00005 -0.00015 -0.00273 D1399 -1.01711 -0.00000 -0.00008 -0.00003 -0.00010 -1.01722 D1400 0.00003 -0.00000 -0.00012 -0.00004 -0.00016 -0.00013 D1401 -2.03539 -0.00000 -0.00011 -0.00008 -0.00018 -2.03557 D1402 -0.00277 -0.00000 -0.00009 -0.00001 -0.00010 -0.00287 D1403 -1.01778 -0.00000 -0.00010 0.00003 -0.00007 -1.01786 D1404 1.01258 -0.00000 -0.00017 -0.00006 -0.00023 1.01236 D1405 -1.02098 -0.00000 -0.00008 -0.00003 -0.00012 -1.02109 D1406 -2.03599 -0.00000 -0.00010 0.00001 -0.00009 -2.03608 D1407 -0.00562 -0.00000 -0.00016 -0.00008 -0.00025 -0.00587 D1408 1.01680 0.00000 0.00008 0.00002 0.00011 1.01691 D1409 0.00179 0.00000 0.00007 0.00006 0.00013 0.00192 D1410 2.03216 0.00000 0.00000 -0.00003 -0.00002 2.03213 D1411 -0.00157 -0.00000 -0.00013 -0.00004 -0.00017 -0.00174 D1412 1.01737 0.00000 0.00002 0.00000 0.00003 1.01740 D1413 -1.01762 -0.00000 -0.00002 -0.00000 -0.00003 -1.01765 D1414 1.01575 -0.00000 -0.00013 -0.00002 -0.00015 1.01560 D1415 2.03469 0.00000 0.00002 0.00003 0.00005 2.03474 D1416 -0.00030 0.00000 -0.00002 0.00002 -0.00000 -0.00030 D1417 -1.01752 -0.00000 0.00002 -0.00008 -0.00006 -1.01758 D1418 0.00143 0.00000 0.00017 -0.00003 0.00014 0.00156 D1419 -2.03357 0.00000 0.00012 -0.00004 0.00008 -2.03348 D1420 -0.00361 -0.00000 -0.00029 0.00003 -0.00026 -0.00387 D1421 -1.02107 -0.00000 -0.00034 0.00006 -0.00028 -1.02135 D1422 1.01549 -0.00000 -0.00012 0.00003 -0.00009 1.01541 D1423 -1.02019 -0.00000 -0.00026 0.00001 -0.00025 -1.02044 D1424 -2.03765 -0.00000 -0.00030 0.00004 -0.00027 -2.03792 D1425 -0.00109 -0.00000 -0.00009 0.00001 -0.00008 -0.00116 D1426 1.01511 -0.00000 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-1.01571 0.00000 0.00011 -0.00000 0.00010 -1.01561 D1445 -2.03479 -0.00000 0.00003 -0.00000 0.00003 -2.03476 D1446 0.00345 0.00000 0.00010 0.00005 0.00015 0.00360 D1447 0.00152 0.00000 0.00013 0.00005 0.00018 0.00170 D1448 1.01755 0.00000 -0.00003 0.00008 0.00005 1.01760 D1449 -1.01566 0.00000 0.00012 0.00001 0.00013 -1.01553 D1450 -1.01753 -0.00000 -0.00001 0.00000 -0.00001 -1.01754 D1451 -0.00150 -0.00000 -0.00017 0.00004 -0.00013 -0.00164 D1452 -2.03471 -0.00000 -0.00003 -0.00003 -0.00006 -2.03477 D1453 1.01749 0.00000 0.00003 0.00001 0.00005 1.01754 D1454 2.03352 -0.00000 -0.00012 0.00004 -0.00008 2.03344 D1455 0.00031 -0.00000 0.00002 -0.00002 -0.00001 0.00031 D1456 -0.00212 -0.00000 -0.00015 -0.00002 -0.00017 -0.00229 D1457 1.01706 0.00000 -0.00008 -0.00003 -0.00010 1.01696 D1458 -1.02120 -0.00000 -0.00015 -0.00008 -0.00023 -1.02143 D1459 1.01560 -0.00000 -0.00010 0.00001 -0.00009 1.01551 D1460 2.03478 0.00000 -0.00003 0.00000 -0.00003 2.03475 D1461 -0.00348 -0.00000 -0.00010 -0.00005 -0.00015 -0.00364 D1462 -1.01936 -0.00000 -0.00016 -0.00001 -0.00017 -1.01953 D1463 -0.00019 -0.00000 -0.00009 -0.00001 -0.00010 -0.00029 D1464 -2.03845 -0.00000 -0.00016 -0.00007 -0.00023 -2.03868 D1465 0.00377 0.00000 0.00027 -0.00004 0.00023 0.00400 D1466 1.02125 0.00000 0.00031 -0.00007 0.00024 1.02149 D1467 -1.01530 0.00000 0.00010 -0.00004 0.00005 -1.01525 D1468 -1.01510 0.00000 0.00023 -0.00003 0.00020 -1.01490 D1469 0.00238 0.00000 0.00027 -0.00006 0.00022 0.00260 D1470 -2.03417 -0.00000 0.00006 -0.00003 0.00003 -2.03414 D1471 1.02020 0.00000 0.00025 -0.00001 0.00024 1.02045 D1472 2.03768 0.00000 0.00030 -0.00004 0.00026 2.03794 D1473 0.00113 0.00000 0.00008 -0.00001 0.00007 0.00120 D1474 -0.00133 0.00000 -0.00003 0.00005 0.00002 -0.00131 D1475 -1.01694 0.00000 0.00008 0.00008 0.00017 -1.01677 D1476 1.01571 -0.00000 -0.00012 0.00001 -0.00012 1.01560 D1477 1.01528 -0.00000 -0.00005 0.00002 -0.00004 1.01525 D1478 -0.00032 0.00000 0.00006 0.00005 0.00011 -0.00021 D1479 2.03233 -0.00000 -0.00015 -0.00003 -0.00017 2.03215 D1480 -1.01934 0.00000 -0.00002 0.00002 0.00000 -1.01933 D1481 -2.03494 0.00000 0.00009 0.00006 0.00015 -2.03479 D1482 -0.00229 -0.00000 -0.00011 -0.00002 -0.00013 -0.00242 D1483 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D1484 1.01644 -0.00000 0.00000 -0.00004 -0.00004 1.01640 D1485 -1.01645 0.00000 -0.00001 0.00004 0.00002 -1.01643 D1486 -1.01682 -0.00000 0.00000 -0.00001 -0.00001 -1.01683 D1487 -0.00043 -0.00000 0.00001 -0.00005 -0.00003 -0.00047 D1488 -2.03333 0.00000 -0.00000 0.00003 0.00003 -2.03330 D1489 1.01696 0.00000 -0.00002 0.00000 -0.00001 1.01694 D1490 2.03335 -0.00000 -0.00001 -0.00003 -0.00004 2.03331 D1491 0.00045 0.00000 -0.00002 0.00004 0.00002 0.00048 D1492 0.00157 0.00000 0.00013 0.00004 0.00017 0.00174 D1493 -1.01737 -0.00000 -0.00002 -0.00000 -0.00003 -1.01740 D1494 1.01762 0.00000 0.00002 0.00000 0.00003 1.01765 D1495 1.01752 0.00000 -0.00002 0.00008 0.00006 1.01758 D1496 -0.00143 -0.00000 -0.00017 0.00003 -0.00014 -0.00156 D1497 2.03357 -0.00000 -0.00012 0.00004 -0.00008 2.03348 D1498 -1.01575 0.00000 0.00013 0.00002 0.00015 -1.01560 D1499 -2.03469 -0.00000 -0.00002 -0.00003 -0.00005 -2.03474 D1500 0.00030 -0.00000 0.00002 -0.00002 0.00000 0.00030 D1501 0.00361 0.00000 0.00029 -0.00003 0.00026 0.00387 D1502 1.02107 0.00000 0.00034 -0.00006 0.00028 1.02135 D1503 -1.01549 0.00000 0.00012 -0.00003 0.00009 -1.01541 D1504 -1.01511 0.00000 0.00023 -0.00003 0.00020 -1.01491 D1505 0.00235 0.00000 0.00027 -0.00005 0.00022 0.00257 D1506 -2.03421 -0.00000 0.00006 -0.00003 0.00003 -2.03418 D1507 1.02019 0.00000 0.00026 -0.00001 0.00025 1.02044 D1508 2.03765 0.00000 0.00030 -0.00004 0.00027 2.03792 D1509 0.00109 0.00000 0.00009 -0.00001 0.00008 0.00116 D1510 -0.00134 0.00000 -0.00003 0.00005 0.00002 -0.00132 D1511 -1.01688 0.00000 0.00007 0.00008 0.00014 -1.01673 D1512 1.01583 -0.00000 -0.00014 -0.00000 -0.00014 1.01569 D1513 1.01522 -0.00000 -0.00005 0.00002 -0.00003 1.01519 D1514 -0.00032 0.00000 0.00005 0.00005 0.00010 -0.00022 D1515 2.03239 -0.00000 -0.00016 -0.00003 -0.00019 2.03220 D1516 -1.01936 0.00000 -0.00002 0.00002 0.00000 -1.01936 D1517 -2.03490 0.00000 0.00008 0.00005 0.00013 -2.03477 D1518 -0.00219 -0.00000 -0.00013 -0.00003 -0.00016 -0.00235 D1519 -0.00205 -0.00000 -0.00015 -0.00003 -0.00018 -0.00223 D1520 1.01703 0.00000 -0.00007 -0.00003 -0.00010 1.01693 D1521 -1.02121 -0.00000 -0.00014 -0.00008 -0.00023 -1.02144 D1522 1.01571 -0.00000 -0.00011 0.00000 -0.00010 1.01561 D1523 2.03479 0.00000 -0.00003 0.00000 -0.00003 2.03476 D1524 -0.00345 -0.00000 -0.00010 -0.00005 -0.00015 -0.00360 D1525 -1.01925 -0.00000 -0.00017 -0.00001 -0.00018 -1.01943 D1526 -0.00017 -0.00000 -0.00009 -0.00001 -0.00010 -0.00027 D1527 -2.03841 -0.00000 -0.00016 -0.00007 -0.00023 -2.03864 D1528 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D1529 -1.01644 0.00000 -0.00000 0.00004 0.00004 -1.01640 D1530 1.01645 -0.00000 0.00001 -0.00004 -0.00002 1.01643 D1531 -1.01696 -0.00000 0.00002 -0.00000 0.00001 -1.01694 D1532 -2.03335 0.00000 0.00001 0.00003 0.00004 -2.03331 D1533 -0.00045 -0.00000 0.00002 -0.00004 -0.00002 -0.00048 D1534 1.01682 0.00000 -0.00000 0.00001 0.00001 1.01683 D1535 0.00043 0.00000 -0.00001 0.00005 0.00003 0.00047 D1536 2.03333 -0.00000 0.00000 -0.00003 -0.00003 2.03330 D1537 0.00006 -0.00000 -0.00025 -0.00010 -0.00035 -0.00030 D1538 1.01668 -0.00000 -0.00021 -0.00010 -0.00031 1.01637 D1539 -1.01644 -0.00000 -0.00015 -0.00006 -0.00021 -1.01665 D1540 1.01671 -0.00000 -0.00020 -0.00010 -0.00031 1.01641 D1541 2.03334 -0.00000 -0.00016 -0.00010 -0.00026 2.03308 D1542 0.00021 -0.00000 -0.00010 -0.00006 -0.00016 0.00005 D1543 -1.01641 -0.00000 -0.00016 -0.00006 -0.00022 -1.01663 D1544 0.00021 -0.00000 -0.00012 -0.00006 -0.00017 0.00003 D1545 -2.03291 0.00000 -0.00006 -0.00001 -0.00007 -2.03299 D1546 0.00068 0.00000 0.00016 0.00007 0.00023 0.00091 D1547 -1.01639 0.00000 0.00019 0.00008 0.00027 -1.01612 D1548 1.01897 0.00001 0.00019 0.00012 0.00031 1.01928 D1549 -1.01583 0.00000 0.00010 0.00000 0.00010 -1.01573 D1550 -2.03290 0.00000 0.00013 0.00001 0.00014 -2.03276 D1551 0.00246 0.00000 0.00013 0.00005 0.00018 0.00264 D1552 1.01706 0.00000 0.00010 0.00003 0.00013 1.01719 D1553 -0.00001 0.00000 0.00013 0.00004 0.00017 0.00016 D1554 2.03535 0.00000 0.00013 0.00008 0.00021 2.03556 D1555 0.00076 0.00000 0.00015 0.00006 0.00021 0.00096 D1556 -1.01638 0.00000 0.00019 0.00007 0.00026 -1.01612 D1557 1.01903 0.00001 0.00018 0.00011 0.00029 1.01932 D1558 -1.01570 0.00000 0.00007 -0.00001 0.00007 -1.01563 D1559 -2.03284 0.00000 0.00012 0.00001 0.00013 -2.03271 D1560 0.00258 0.00000 0.00010 0.00005 0.00015 0.00273 D1561 1.01711 0.00000 0.00008 0.00003 0.00010 1.01722 D1562 -0.00003 0.00000 0.00012 0.00004 0.00016 0.00013 D1563 2.03539 0.00000 0.00011 0.00008 0.00018 2.03557 D1564 0.00277 0.00000 0.00009 0.00001 0.00010 0.00287 D1565 1.01778 0.00000 0.00010 -0.00003 0.00007 1.01786 D1566 -1.01258 0.00000 0.00017 0.00006 0.00023 -1.01236 D1567 1.02098 0.00000 0.00008 0.00003 0.00012 1.02109 D1568 2.03599 0.00000 0.00010 -0.00001 0.00009 2.03608 D1569 0.00562 0.00000 0.00016 0.00008 0.00025 0.00587 D1570 -1.01680 -0.00000 -0.00008 -0.00002 -0.00011 -1.01691 D1571 -0.00179 -0.00000 -0.00007 -0.00006 -0.00013 -0.00192 D1572 -2.03216 -0.00000 -0.00000 0.00003 0.00002 -2.03213 D1573 -0.00279 -0.00000 -0.00009 -0.00001 -0.00009 -0.00289 D1574 -1.01777 -0.00000 -0.00011 0.00003 -0.00008 -1.01784 D1575 1.01255 -0.00000 -0.00017 -0.00006 -0.00023 1.01232 D1576 1.01685 0.00000 0.00007 0.00002 0.00009 1.01694 D1577 0.00187 0.00000 0.00005 0.00006 0.00011 0.00198 D1578 2.03219 0.00000 -0.00001 -0.00003 -0.00004 2.03215 D1579 -1.02095 -0.00000 -0.00008 -0.00003 -0.00011 -1.02106 D1580 -2.03592 -0.00000 -0.00010 0.00000 -0.00010 -2.03602 D1581 -0.00561 -0.00000 -0.00016 -0.00008 -0.00025 -0.00585 D1582 0.00279 0.00000 0.00009 0.00001 0.00009 0.00289 D1583 -1.01255 0.00000 0.00017 0.00006 0.00023 -1.01232 D1584 1.01777 0.00000 0.00011 -0.00003 0.00008 1.01784 D1585 1.02095 0.00000 0.00008 0.00003 0.00011 1.02106 D1586 0.00561 0.00000 0.00016 0.00008 0.00025 0.00585 D1587 2.03592 0.00000 0.00010 -0.00000 0.00010 2.03602 D1588 -1.01685 -0.00000 -0.00007 -0.00002 -0.00009 -1.01694 D1589 -2.03219 -0.00000 0.00001 0.00003 0.00004 -2.03215 D1590 -0.00187 -0.00000 -0.00005 -0.00006 -0.00011 -0.00198 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.019625 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-2.018663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.238209 1.290310 -0.491901 2 29 0 0.000090 -2.582840 -0.492088 3 29 0 -0.000090 2.582840 0.492088 4 29 0 -2.238209 -1.290310 0.491901 5 29 0 2.238038 -1.290393 0.492083 6 29 0 -2.238038 1.290393 -0.492083 7 29 0 -0.000110 -1.595164 2.089743 8 29 0 -1.381599 0.798916 2.088885 9 29 0 -1.381840 -0.798946 -2.088844 10 29 0 1.381599 -0.798916 -2.088885 11 29 0 0.000110 1.595164 -2.089743 12 29 0 1.381840 0.798946 2.088844 13 50 0 -0.000000 0.000000 -0.000000 14 50 0 1.575996 3.865321 -1.474526 15 50 0 2.554752 3.302301 1.474845 16 50 0 4.137506 -0.565624 -1.478009 17 50 0 4.137543 0.565601 1.478035 18 50 0 2.556913 1.471860 -3.297748 19 50 0 2.554847 -3.302175 -1.474941 20 50 0 1.576048 -3.865340 1.474506 21 50 0 -1.575996 -3.865321 1.474526 22 50 0 -2.554752 -3.302301 -1.474845 23 50 0 -0.000006 -2.948524 -3.301957 24 50 0 -2.554847 3.302175 1.474941 25 50 0 -1.576048 3.865340 -1.474506 26 50 0 0.000006 2.948524 3.301957 27 50 0 -4.137506 0.565624 1.478009 28 50 0 -4.137543 -0.565601 -1.478035 29 50 0 -2.556913 -1.471860 3.297748 30 50 0 2.556916 -1.471946 3.297753 31 50 0 -2.556916 1.471946 -3.297753 32 50 0 0.000068 -0.002579 4.430714 33 50 0 -0.000068 0.002579 -4.430714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.473306 0.000000 3 Cu 2.765656 5.258598 0.000000 4 Cu 5.259827 2.765656 4.473306 0.000000 5 Cu 2.761929 2.765397 4.473383 4.476247 0.000000 6 Cu 4.476247 4.473383 2.765397 2.761929 5.259686 7 Cu 4.472238 2.764300 4.473055 2.766790 2.766714 8 Cu 4.472688 4.472892 2.764184 2.765683 4.474010 9 Cu 4.474369 2.764351 4.472910 2.763159 4.472831 10 Cu 2.765683 2.764184 4.472892 4.472688 2.763409 11 Cu 2.766790 4.473055 2.764300 4.472238 4.472202 12 Cu 2.763159 4.472910 2.764351 4.474369 2.765513 13 Sn 2.629913 2.629299 2.629299 2.629913 2.629843 14 Sn 2.834566 6.710249 2.827786 6.707870 5.557629 15 Sn 2.831325 6.710441 2.830310 6.710494 4.707332 16 Sn 2.832706 4.707378 5.560018 6.712336 2.830994 17 Sn 2.830781 5.559909 4.707585 6.713202 2.832833 18 Sn 2.829719 5.554247 4.704827 6.707027 4.700483 19 Sn 4.707180 2.830235 6.710463 5.557829 2.831398 20 Sn 5.557512 2.827709 6.710319 4.705831 2.834385 21 Sn 6.707870 2.827786 6.710249 2.834566 4.705561 22 Sn 6.710494 2.830310 6.710441 2.831325 5.557644 23 Sn 5.556414 2.833564 6.707516 4.706653 4.706694 24 Sn 5.557829 6.710463 2.830235 4.707180 6.710398 25 Sn 4.705831 6.710319 2.827709 5.557512 6.707929 26 Sn 4.706653 6.707516 2.833564 5.556414 5.556312 27 Sn 6.712336 5.560018 4.707378 2.832706 6.713003 28 Sn 6.713202 4.707585 5.559909 2.830781 6.712282 29 Sn 6.707027 4.704827 5.554247 2.829719 5.558439 30 Sn 4.700331 4.704715 5.554397 5.558689 2.829564 31 Sn 5.558689 5.554397 4.704715 4.700331 6.707083 32 Sn 5.559944 5.558033 4.711387 4.709818 4.709543 33 Sn 4.709818 4.711387 5.558033 5.559944 5.560110 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.472202 0.000000 8 Cu 2.763409 2.764079 0.000000 9 Cu 2.765513 4.472553 4.472872 0.000000 10 Cu 4.474010 4.472590 5.257575 2.763439 0.000000 11 Cu 2.766714 5.257975 4.472590 2.764336 2.764079 12 Cu 4.472831 2.764336 2.763439 5.257781 4.472872 13 Sn 2.629843 2.628987 2.628787 2.628891 2.628787 14 Sn 4.705561 6.708578 5.554107 5.557119 4.708538 15 Sn 5.557644 5.557930 4.705193 6.709461 5.558457 16 Sn 6.713003 5.559556 6.711573 5.557944 2.832422 17 Sn 6.712282 4.707788 5.557743 6.711796 4.709570 18 Sn 5.558439 6.705972 6.706753 4.704443 2.828274 19 Sn 6.710398 4.706237 6.709353 4.705373 2.831915 20 Sn 6.707929 2.831340 5.557015 5.554217 4.705159 21 Sn 5.557629 2.831170 4.708538 4.705099 5.554107 22 Sn 4.707332 4.706039 5.558457 2.831873 4.705193 23 Sn 5.556312 5.558957 6.709194 2.828744 2.828638 24 Sn 2.831398 5.557751 2.831915 5.558391 6.709353 25 Sn 2.834385 6.708544 4.705159 4.708577 5.557015 26 Sn 4.706694 4.702613 2.828638 6.709230 6.709194 27 Sn 2.830994 4.707576 2.832422 4.709372 6.711573 28 Sn 2.832833 5.559443 4.709570 2.832214 5.557743 29 Sn 4.700483 2.830499 2.828274 5.554186 6.706753 30 Sn 6.707083 2.830698 4.704262 6.706874 5.554296 31 Sn 2.829564 6.705933 5.554296 2.828289 4.704262 32 Sn 5.560110 2.831338 2.834707 6.711818 6.711777 33 Sn 4.709543 6.713356 6.711777 2.834801 2.834707 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.472553 0.000000 13 Sn 2.628987 2.628891 0.000000 14 Sn 2.831170 4.705099 4.427041 0.000000 15 Sn 4.706039 2.831873 4.427993 3.158123 0.000000 16 Sn 4.707576 4.709372 4.429830 5.118068 5.117157 17 Sn 5.559443 2.832214 4.429871 5.115398 3.161450 18 Sn 2.830499 5.554186 4.424852 3.164647 5.111571 19 Sn 5.557751 5.558391 4.427986 7.234027 7.233281 20 Sn 6.708544 4.708577 4.427070 8.274050 7.234151 21 Sn 6.708578 5.557119 4.427041 8.854083 8.272719 22 Sn 5.557930 6.709461 4.427993 8.272719 8.855985 23 Sn 4.702613 6.709230 4.426817 7.228539 8.271484 24 Sn 4.706237 4.705373 4.427986 5.106893 5.109599 25 Sn 2.831340 5.554217 4.427070 3.152044 5.106779 26 Sn 5.558957 2.828744 4.426817 5.112636 3.160731 27 Sn 5.559556 5.557944 4.429830 7.228386 7.230195 28 Sn 4.707788 6.711796 4.429871 7.230326 8.274478 29 Sn 6.705972 4.704443 4.424852 8.266863 7.228050 30 Sn 6.705933 2.828289 4.424887 7.226567 5.110425 31 Sn 2.830698 6.706874 4.424887 5.112080 7.228903 32 Sn 6.713356 2.834801 4.430715 7.232984 5.117207 33 Sn 2.831338 6.711818 4.430715 5.113101 7.231245 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.165101 0.000000 18 Sn 3.156115 5.111536 0.000000 19 Sn 3.161255 5.117098 5.110190 0.000000 20 Sn 5.115324 5.118058 7.226493 3.158234 0.000000 21 Sn 7.228386 7.230326 8.266863 5.106893 3.152044 22 Sn 7.230195 8.274478 7.228050 5.109599 5.106779 23 Sn 5.111164 7.233029 5.106628 3.160748 5.112640 24 Sn 8.274501 7.230279 7.229018 8.855972 8.272700 25 Sn 7.230363 7.228478 5.112174 8.272700 8.854140 26 Sn 7.232994 5.111187 7.230104 8.271470 7.228570 27 Sn 8.859660 8.275049 8.273110 8.274501 7.230363 28 Sn 8.275049 8.859742 7.230377 7.230279 7.228478 29 Sn 8.273110 7.230377 8.849704 7.229018 5.112174 30 Sn 5.111515 3.156161 7.222647 5.111590 3.164596 31 Sn 7.230383 8.273174 5.113829 7.228070 8.266951 32 Sn 7.235221 5.114670 8.272880 7.231252 5.113101 33 Sn 5.114767 7.235340 3.159201 5.117185 7.233019 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.158123 0.000000 23 Sn 5.112636 3.160731 0.000000 24 Sn 7.234027 7.233281 8.271470 0.000000 25 Sn 8.274050 7.234151 7.228570 3.158234 0.000000 26 Sn 7.228539 8.271484 8.853635 3.160748 5.112640 27 Sn 5.118068 5.117157 7.232994 3.161255 5.115324 28 Sn 5.115398 3.161450 5.111187 5.117098 5.118058 29 Sn 3.164647 5.111571 7.230104 5.110190 7.226493 30 Sn 5.112080 7.228903 7.230097 7.228070 8.266951 31 Sn 7.226567 5.110425 5.106698 5.111590 3.164596 32 Sn 5.113101 7.231245 8.274829 5.117185 7.233019 33 Sn 7.232984 5.117207 3.159606 7.231252 5.113101 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.111164 0.000000 28 Sn 7.233029 3.165101 0.000000 29 Sn 5.106628 3.156115 5.111536 0.000000 30 Sn 5.106698 7.230383 8.273174 5.113829 0.000000 31 Sn 7.230097 5.111515 3.156161 7.222647 8.849773 32 Sn 3.159606 5.114767 7.235340 3.159201 3.159132 33 Sn 8.274829 7.235221 5.114670 8.272880 8.272944 31 32 33 31 Sn 0.000000 32 Sn 8.272944 0.000000 33 Sn 3.159132 8.861430 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.238209 1.290310 -0.491901 2 29 0 0.000090 -2.582840 -0.492088 3 29 0 -0.000090 2.582840 0.492088 4 29 0 -2.238209 -1.290310 0.491901 5 29 0 2.238038 -1.290393 0.492083 6 29 0 -2.238038 1.290393 -0.492083 7 29 0 -0.000110 -1.595164 2.089743 8 29 0 -1.381599 0.798916 2.088885 9 29 0 -1.381840 -0.798946 -2.088844 10 29 0 1.381599 -0.798916 -2.088885 11 29 0 0.000110 1.595164 -2.089743 12 29 0 1.381840 0.798946 2.088844 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.575996 3.865321 -1.474526 15 50 0 2.554752 3.302301 1.474845 16 50 0 4.137506 -0.565624 -1.478009 17 50 0 4.137543 0.565601 1.478035 18 50 0 2.556913 1.471860 -3.297748 19 50 0 2.554847 -3.302175 -1.474941 20 50 0 1.576048 -3.865340 1.474506 21 50 0 -1.575996 -3.865321 1.474526 22 50 0 -2.554752 -3.302301 -1.474845 23 50 0 -0.000006 -2.948524 -3.301957 24 50 0 -2.554847 3.302175 1.474941 25 50 0 -1.576048 3.865340 -1.474506 26 50 0 0.000006 2.948524 3.301957 27 50 0 -4.137506 0.565624 1.478009 28 50 0 -4.137543 -0.565601 -1.478035 29 50 0 -2.556913 -1.471860 3.297748 30 50 0 2.556916 -1.471946 3.297753 31 50 0 -2.556916 1.471946 -3.297753 32 50 0 0.000068 -0.002579 4.430714 33 50 0 -0.000068 0.002579 -4.430714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147382 0.0147337 0.0147314 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 37923.5754096048 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107959 LenP2D= 265909. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.19D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) 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(AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) Virtual (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) 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(AG) 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 44282892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1727. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2311 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2305 108. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.42820 SCF Done: E(RMN15L) = -24174.6572551 A.U. after 15 cycles NFock= 15 Conv=0.24D-09 -V/T= 2.1316 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107959 LenP2D= 265909. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000151748 0.000031428 -0.000104530 2 29 -0.000007686 -0.000129638 -0.000062903 3 29 0.000007686 0.000129638 0.000062903 4 29 -0.000151748 -0.000031428 0.000104530 5 29 0.000166265 -0.000027275 0.000091874 6 29 -0.000166265 0.000027275 -0.000091874 7 29 0.000008793 -0.000078702 0.000103903 8 29 -0.000073747 0.000047565 0.000089992 9 29 -0.000055982 -0.000044906 -0.000092955 10 29 0.000073747 -0.000047565 -0.000089992 11 29 -0.000008793 0.000078702 -0.000103903 12 29 0.000055982 0.000044906 0.000092955 13 50 -0.000000000 -0.000000000 0.000000000 14 50 -0.000031160 -0.000005136 0.000009741 15 50 -0.000010811 -0.000029164 0.000026693 16 50 -0.000009386 -0.000038580 0.000003790 17 50 -0.000008395 0.000038249 -0.000003750 18 50 -0.000025426 -0.000016840 0.000024849 19 50 -0.000014210 0.000027069 -0.000023558 20 50 -0.000034026 0.000005127 -0.000009156 21 50 0.000031160 0.000005136 -0.000009741 22 50 0.000010811 0.000029164 -0.000026693 23 50 -0.000001081 -0.000025580 0.000016340 24 50 0.000014210 -0.000027069 0.000023558 25 50 0.000034026 -0.000005127 0.000009156 26 50 0.000001081 0.000025580 -0.000016340 27 50 0.000009386 0.000038580 -0.000003790 28 50 0.000008395 -0.000038249 0.000003750 29 50 0.000025426 0.000016840 -0.000024849 30 50 -0.000026615 0.000018119 -0.000022601 31 50 0.000026615 -0.000018119 0.000022601 32 50 -0.000000573 -0.000009781 0.000023544 33 50 0.000000573 0.000009781 -0.000023544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166265 RMS 0.000055521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031081 RMS 0.000004345 Search for a local minimum. Step number 3 out of a maximum of 198 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 1 2 3 DE= -1.99D-04 DEPred=-2.02D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3305D-01 Trust test= 9.84D-01 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 1 0 Eigenvalues --- 0.01966 0.02486 0.02487 0.02489 0.02489 Eigenvalues --- 0.02493 0.02522 0.02522 0.02526 0.03393 Eigenvalues --- 0.03396 0.03400 0.03401 0.03405 0.03422 Eigenvalues --- 0.03424 0.03424 0.03430 0.03434 0.03529 Eigenvalues --- 0.03533 0.03535 0.03537 0.03781 0.03782 Eigenvalues --- 0.03783 0.03784 0.03786 0.03788 0.03789 Eigenvalues --- 0.04200 0.04202 0.04205 0.04206 0.04212 Eigenvalues --- 0.04245 0.04248 0.04251 0.04377 0.04378 Eigenvalues --- 0.04385 0.04400 0.04404 0.04410 0.04590 Eigenvalues --- 0.04592 0.04594 0.04595 0.04596 0.04636 Eigenvalues --- 0.04641 0.04645 0.04646 0.04806 0.04811 Eigenvalues --- 0.04812 0.04820 0.04822 0.04973 0.04975 Eigenvalues --- 0.04975 0.05044 0.05051 0.05055 0.05057 Eigenvalues --- 0.05264 0.05266 0.05270 0.05598 0.05600 Eigenvalues --- 0.05602 0.05605 0.05607 0.05735 0.05737 Eigenvalues --- 0.05740 0.05856 0.06185 0.06185 0.06187 Eigenvalues --- 0.06209 0.06211 0.06211 0.06214 0.06652 Eigenvalues --- 0.06653 0.06655 0.06659 0.06930 0.06932 Eigenvalues --- 0.06934 0.06935 0.06936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.52709505D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.98221 0.01779 0.00000 Iteration 1 RMS(Cart)= 0.00005058 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.99D-08 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22633 0.00003 0.00015 0.00046 0.00061 5.22694 R2 5.21929 0.00002 0.00016 0.00025 0.00040 5.21969 R3 5.22638 0.00002 0.00016 0.00026 0.00042 5.22680 R4 5.22848 0.00002 0.00016 0.00033 0.00048 5.22896 R5 5.22161 0.00003 0.00015 0.00043 0.00058 5.22220 R6 4.96982 0.00002 0.00015 0.00034 0.00049 4.97031 R7 5.35655 0.00000 0.00024 -0.00005 0.00019 5.35675 R8 5.35043 0.00001 0.00023 0.00009 0.00033 5.35075 R9 5.35304 0.00000 0.00024 -0.00006 0.00018 5.35322 R10 5.34940 0.00000 0.00024 -0.00010 0.00014 5.34954 R11 5.34739 -0.00001 0.00026 -0.00022 0.00003 5.34743 R12 5.22633 0.00003 0.00015 0.00046 0.00061 5.22694 R13 5.22584 0.00003 0.00015 0.00049 0.00064 5.22648 R14 5.22377 0.00003 0.00015 0.00042 0.00057 5.22434 R15 5.22387 0.00002 0.00016 0.00023 0.00039 5.22425 R16 5.22355 0.00002 0.00016 0.00025 0.00041 5.22396 R17 4.96866 0.00002 0.00015 0.00030 0.00045 4.96911 R18 5.34837 -0.00000 0.00025 -0.00010 0.00015 5.34852 R19 5.34360 -0.00000 0.00025 -0.00015 0.00010 5.34370 R20 5.34374 -0.00000 0.00025 -0.00015 0.00010 5.34384 R21 5.34851 -0.00000 0.00024 -0.00010 0.00015 5.34866 R22 5.35466 0.00000 0.00024 -0.00011 0.00013 5.35479 R23 5.22584 0.00003 0.00015 0.00049 0.00064 5.22648 R24 5.22355 0.00002 0.00016 0.00025 0.00041 5.22396 R25 5.22377 0.00003 0.00015 0.00042 0.00057 5.22434 R26 5.22387 0.00002 0.00016 0.00023 0.00039 5.22425 R27 4.96866 0.00002 0.00015 0.00030 0.00045 4.96911 R28 5.34374 -0.00000 0.00025 -0.00015 0.00010 5.34384 R29 5.34851 -0.00000 0.00024 -0.00010 0.00015 5.34866 R30 5.34837 -0.00000 0.00025 -0.00010 0.00015 5.34852 R31 5.34360 -0.00000 0.00025 -0.00015 0.00010 5.34370 R32 5.35466 0.00000 0.00024 -0.00011 0.00013 5.35479 R33 5.21929 0.00002 0.00016 0.00025 0.00040 5.21969 R34 5.22848 0.00002 0.00016 0.00033 0.00048 5.22896 R35 5.22638 0.00002 0.00016 0.00026 0.00042 5.22680 R36 5.22161 0.00003 0.00015 0.00043 0.00058 5.22220 R37 4.96982 0.00002 0.00015 0.00034 0.00049 4.97031 R38 5.35655 0.00000 0.00024 -0.00005 0.00019 5.35675 R39 5.35043 0.00001 0.00023 0.00009 0.00033 5.35075 R40 5.35304 0.00000 0.00024 -0.00006 0.00018 5.35322 R41 5.34940 0.00000 0.00024 -0.00010 0.00014 5.34954 R42 5.34739 -0.00001 0.00026 -0.00022 0.00003 5.34743 R43 5.22833 0.00002 0.00015 0.00034 0.00050 5.22883 R44 5.22209 0.00003 0.00015 0.00041 0.00056 5.22265 R45 5.22606 0.00002 0.00016 0.00028 0.00044 5.22650 R46 4.96968 0.00002 0.00015 0.00036 0.00050 4.97019 R47 5.34980 -0.00000 0.00024 -0.00013 0.00011 5.34992 R48 5.35328 -0.00000 0.00024 -0.00007 0.00016 5.35344 R49 5.35057 0.00001 0.00023 0.00008 0.00032 5.35088 R50 5.35621 0.00000 0.00024 -0.00002 0.00022 5.35643 R51 5.34710 -0.00001 0.00025 -0.00020 0.00006 5.34716 R52 5.22209 0.00003 0.00015 0.00041 0.00056 5.22265 R53 5.22606 0.00002 0.00016 0.00028 0.00044 5.22650 R54 5.22833 0.00002 0.00015 0.00034 0.00050 5.22883 R55 4.96968 0.00002 0.00015 0.00036 0.00050 4.97019 R56 5.35057 0.00001 0.00023 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-2.03418 -0.00000 -0.00000 -0.00002 -0.00002 -2.03421 D1507 1.02044 -0.00000 -0.00000 -0.00001 -0.00002 1.02042 D1508 2.03792 -0.00000 -0.00000 -0.00003 -0.00004 2.03788 D1509 0.00116 -0.00000 -0.00000 -0.00001 -0.00001 0.00115 D1510 -0.00132 0.00000 -0.00000 0.00004 0.00004 -0.00128 D1511 -1.01673 0.00000 -0.00000 0.00007 0.00006 -1.01667 D1512 1.01569 -0.00000 0.00000 0.00000 0.00000 1.01569 D1513 1.01519 0.00000 0.00000 0.00003 0.00003 1.01521 D1514 -0.00022 0.00000 -0.00000 0.00005 0.00004 -0.00018 D1515 2.03220 -0.00000 0.00000 -0.00002 -0.00002 2.03218 D1516 -1.01936 0.00000 -0.00000 0.00003 0.00003 -1.01933 D1517 -2.03477 0.00000 -0.00000 0.00005 0.00004 -2.03473 D1518 -0.00235 -0.00000 0.00000 -0.00002 -0.00001 -0.00236 D1519 -0.00223 -0.00000 0.00000 -0.00002 -0.00001 -0.00224 D1520 1.01693 0.00000 0.00000 -0.00002 -0.00001 1.01692 D1521 -1.02144 -0.00000 0.00000 -0.00006 -0.00005 -1.02149 D1522 1.01561 0.00000 0.00000 0.00000 0.00001 1.01561 D1523 2.03476 0.00000 0.00000 0.00001 0.00001 2.03477 D1524 -0.00360 -0.00000 0.00000 -0.00004 -0.00004 -0.00364 D1525 -1.01943 -0.00000 0.00000 -0.00000 -0.00000 -1.01943 D1526 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D1527 -2.03864 -0.00000 0.00000 -0.00005 -0.00004 -2.03868 D1528 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D1529 -1.01640 0.00000 -0.00000 0.00003 0.00003 -1.01638 D1530 1.01643 -0.00000 0.00000 -0.00003 -0.00002 1.01640 D1531 -1.01694 0.00000 -0.00000 -0.00000 -0.00000 -1.01695 D1532 -2.03331 0.00000 -0.00000 0.00002 0.00002 -2.03329 D1533 -0.00048 -0.00000 0.00000 -0.00003 -0.00003 -0.00051 D1534 1.01683 -0.00000 -0.00000 0.00001 0.00001 1.01684 D1535 0.00047 0.00000 -0.00000 0.00003 0.00003 0.00050 D1536 2.03330 -0.00000 0.00000 -0.00002 -0.00002 2.03328 D1537 -0.00030 -0.00000 0.00001 -0.00009 -0.00008 -0.00038 D1538 1.01637 -0.00000 0.00001 -0.00009 -0.00008 1.01629 D1539 -1.01665 -0.00000 0.00000 -0.00005 -0.00004 -1.01669 D1540 1.01641 -0.00000 0.00001 -0.00009 -0.00008 1.01633 D1541 2.03308 -0.00000 0.00000 -0.00009 -0.00008 2.03299 D1542 0.00005 -0.00000 0.00000 -0.00005 -0.00005 0.00001 D1543 -1.01663 -0.00000 0.00000 -0.00005 -0.00004 -1.01668 D1544 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D1545 -2.03299 0.00000 0.00000 -0.00001 -0.00001 -2.03299 D1546 0.00091 0.00000 -0.00000 0.00005 0.00005 0.00096 D1547 -1.01612 0.00000 -0.00000 0.00006 0.00006 -1.01606 D1548 1.01928 0.00000 -0.00001 0.00009 0.00009 1.01937 D1549 -1.01573 0.00000 -0.00000 0.00000 0.00000 -1.01573 D1550 -2.03276 -0.00000 -0.00000 0.00001 0.00001 -2.03275 D1551 0.00264 0.00000 -0.00000 0.00004 0.00004 0.00268 D1552 1.01719 0.00000 -0.00000 0.00003 0.00002 1.01721 D1553 0.00016 0.00000 -0.00000 0.00003 0.00003 0.00019 D1554 2.03556 0.00000 -0.00000 0.00006 0.00006 2.03562 D1555 0.00096 0.00000 -0.00000 0.00005 0.00005 0.00101 D1556 -1.01612 0.00000 -0.00000 0.00006 0.00005 -1.01606 D1557 1.01932 0.00000 -0.00001 0.00009 0.00008 1.01940 D1558 -1.01563 -0.00000 -0.00000 -0.00001 -0.00001 -1.01564 D1559 -2.03271 -0.00000 -0.00000 0.00000 0.00000 -2.03271 D1560 0.00273 0.00000 -0.00000 0.00003 0.00003 0.00275 D1561 1.01722 0.00000 -0.00000 0.00002 0.00002 1.01724 D1562 0.00013 0.00000 -0.00000 0.00003 0.00003 0.00016 D1563 2.03557 0.00000 -0.00000 0.00006 0.00006 2.03563 D1564 0.00287 -0.00000 -0.00000 0.00001 0.00000 0.00287 D1565 1.01786 -0.00000 -0.00000 -0.00002 -0.00002 1.01783 D1566 -1.01236 0.00000 -0.00000 0.00004 0.00004 -1.01232 D1567 1.02109 0.00000 -0.00000 0.00002 0.00002 1.02111 D1568 2.03608 -0.00000 -0.00000 -0.00001 -0.00001 2.03607 D1569 0.00587 0.00000 -0.00000 0.00006 0.00005 0.00592 D1570 -1.01691 -0.00000 0.00000 -0.00001 -0.00001 -1.01692 D1571 -0.00192 -0.00000 0.00000 -0.00004 -0.00004 -0.00196 D1572 -2.03213 0.00000 -0.00000 0.00002 0.00002 -2.03211 D1573 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D1574 -1.01784 0.00000 0.00000 0.00002 0.00002 -1.01782 D1575 1.01232 -0.00000 0.00000 -0.00004 -0.00004 1.01229 D1576 1.01694 0.00000 -0.00000 0.00001 0.00001 1.01695 D1577 0.00198 0.00000 -0.00000 0.00004 0.00004 0.00202 D1578 2.03215 -0.00000 0.00000 -0.00002 -0.00002 2.03213 D1579 -1.02106 -0.00000 0.00000 -0.00003 -0.00002 -1.02109 D1580 -2.03602 0.00000 0.00000 0.00000 0.00000 -2.03602 D1581 -0.00585 -0.00000 0.00000 -0.00006 -0.00006 -0.00591 D1582 0.00289 -0.00000 -0.00000 0.00000 0.00000 0.00289 D1583 -1.01232 0.00000 -0.00000 0.00004 0.00004 -1.01229 D1584 1.01784 -0.00000 -0.00000 -0.00002 -0.00002 1.01782 D1585 1.02106 0.00000 -0.00000 0.00003 0.00002 1.02109 D1586 0.00585 0.00000 -0.00000 0.00006 0.00006 0.00591 D1587 2.03602 -0.00000 -0.00000 -0.00000 -0.00000 2.03602 D1588 -1.01694 -0.00000 0.00000 -0.00001 -0.00001 -1.01695 D1589 -2.03215 0.00000 -0.00000 0.00002 0.00002 -2.03213 D1590 -0.00198 -0.00000 0.00000 -0.00004 -0.00004 -0.00202 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.263638D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.7657 -DE/DX = 0.0 ! ! R2 R(1,5) 2.7619 -DE/DX = 0.0 ! ! R3 R(1,10) 2.7657 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7668 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7632 -DE/DX = 0.0 ! ! R6 R(1,13) 2.6299 -DE/DX = 0.0 ! ! R7 R(1,14) 2.8346 -DE/DX = 0.0 ! ! R8 R(1,15) 2.8313 -DE/DX = 0.0 ! ! R9 R(1,16) 2.8327 -DE/DX = 0.0 ! ! R10 R(1,17) 2.8308 -DE/DX = 0.0 ! ! R11 R(1,18) 2.8297 -DE/DX = 0.0 ! ! R12 R(2,4) 2.7657 -DE/DX = 0.0 ! ! R13 R(2,5) 2.7654 -DE/DX = 0.0 ! ! R14 R(2,7) 2.7643 -DE/DX = 0.0 ! ! R15 R(2,9) 2.7644 -DE/DX = 0.0 ! ! R16 R(2,10) 2.7642 -DE/DX = 0.0 ! ! R17 R(2,13) 2.6293 -DE/DX = 0.0 ! ! R18 R(2,19) 2.8302 -DE/DX = 0.0 ! ! R19 R(2,20) 2.8277 -DE/DX = 0.0 ! ! R20 R(2,21) 2.8278 -DE/DX = 0.0 ! ! R21 R(2,22) 2.8303 -DE/DX = 0.0 ! ! R22 R(2,23) 2.8336 -DE/DX = 0.0 ! ! R23 R(3,6) 2.7654 -DE/DX = 0.0 ! ! R24 R(3,8) 2.7642 -DE/DX = 0.0 ! ! R25 R(3,11) 2.7643 -DE/DX = 0.0 ! ! R26 R(3,12) 2.7644 -DE/DX = 0.0 ! ! R27 R(3,13) 2.6293 -DE/DX = 0.0 ! ! R28 R(3,14) 2.8278 -DE/DX = 0.0 ! ! R29 R(3,15) 2.8303 -DE/DX = 0.0 ! ! R30 R(3,24) 2.8302 -DE/DX = 0.0 ! ! R31 R(3,25) 2.8277 -DE/DX = 0.0 ! ! R32 R(3,26) 2.8336 -DE/DX = 0.0 ! ! R33 R(4,6) 2.7619 -DE/DX = 0.0 ! ! R34 R(4,7) 2.7668 -DE/DX = 0.0 ! ! R35 R(4,8) 2.7657 -DE/DX = 0.0 ! ! R36 R(4,9) 2.7632 -DE/DX = 0.0 ! ! R37 R(4,13) 2.6299 -DE/DX = 0.0 ! ! R38 R(4,21) 2.8346 -DE/DX = 0.0 ! ! R39 R(4,22) 2.8313 -DE/DX = 0.0 ! ! R40 R(4,27) 2.8327 -DE/DX = 0.0 ! ! R41 R(4,28) 2.8308 -DE/DX = 0.0 ! ! R42 R(4,29) 2.8297 -DE/DX = 0.0 ! ! R43 R(5,7) 2.7667 -DE/DX = 0.0 ! ! R44 R(5,10) 2.7634 -DE/DX = 0.0 ! ! R45 R(5,12) 2.7655 -DE/DX = 0.0 ! ! R46 R(5,13) 2.6298 -DE/DX = 0.0 ! ! R47 R(5,16) 2.831 -DE/DX = 0.0 ! ! R48 R(5,17) 2.8328 -DE/DX = 0.0 ! ! R49 R(5,19) 2.8314 -DE/DX = 0.0 ! ! R50 R(5,20) 2.8344 -DE/DX = 0.0 ! ! R51 R(5,30) 2.8296 -DE/DX = 0.0 ! ! R52 R(6,8) 2.7634 -DE/DX = 0.0 ! ! R53 R(6,9) 2.7655 -DE/DX = 0.0 ! ! R54 R(6,11) 2.7667 -DE/DX = 0.0 ! ! R55 R(6,13) 2.6298 -DE/DX = 0.0 ! ! R56 R(6,24) 2.8314 -DE/DX = 0.0 ! ! R57 R(6,25) 2.8344 -DE/DX = 0.0 ! ! R58 R(6,27) 2.831 -DE/DX = 0.0 ! ! R59 R(6,28) 2.8328 -DE/DX = 0.0 ! ! R60 R(6,31) 2.8296 -DE/DX = 0.0 ! ! R61 R(7,8) 2.7641 -DE/DX = 0.0 ! ! R62 R(7,12) 2.7643 -DE/DX = 0.0 ! ! R63 R(7,13) 2.629 -DE/DX = 0.0 ! ! R64 R(7,20) 2.8313 -DE/DX = 0.0 ! ! R65 R(7,21) 2.8312 -DE/DX = 0.0 ! ! R66 R(7,29) 2.8305 -DE/DX = 0.0 ! ! R67 R(7,30) 2.8307 -DE/DX = 0.0 ! ! R68 R(7,32) 2.8313 -DE/DX = 0.0 ! ! R69 R(8,12) 2.7634 -DE/DX = 0.0 ! ! R70 R(8,13) 2.6288 -DE/DX = 0.0 ! ! R71 R(8,24) 2.8319 -DE/DX = 0.0 ! ! R72 R(8,26) 2.8286 -DE/DX = 0.0 ! ! R73 R(8,27) 2.8324 -DE/DX = 0.0 ! ! R74 R(8,29) 2.8283 -DE/DX = 0.0 ! ! R75 R(8,32) 2.8347 -DE/DX = 0.0 ! ! R76 R(9,10) 2.7634 -DE/DX = 0.0 ! ! R77 R(9,11) 2.7643 -DE/DX = 0.0 ! ! R78 R(9,13) 2.6289 -DE/DX = 0.0 ! ! R79 R(9,22) 2.8319 -DE/DX = 0.0 ! ! R80 R(9,23) 2.8287 -DE/DX = 0.0 ! ! R81 R(9,28) 2.8322 -DE/DX = 0.0 ! ! R82 R(9,31) 2.8283 -DE/DX = 0.0 ! ! R83 R(9,33) 2.8348 -DE/DX = 0.0 ! ! R84 R(10,11) 2.7641 -DE/DX = 0.0 ! ! R85 R(10,13) 2.6288 -DE/DX = 0.0 ! ! R86 R(10,16) 2.8324 -DE/DX = 0.0 ! ! R87 R(10,18) 2.8283 -DE/DX = 0.0 ! ! R88 R(10,19) 2.8319 -DE/DX = 0.0 ! ! R89 R(10,23) 2.8286 -DE/DX = 0.0 ! ! R90 R(10,33) 2.8347 -DE/DX = 0.0 ! ! R91 R(11,13) 2.629 -DE/DX = 0.0 ! ! R92 R(11,14) 2.8312 -DE/DX = 0.0 ! ! R93 R(11,18) 2.8305 -DE/DX = 0.0 ! ! R94 R(11,25) 2.8313 -DE/DX = 0.0 ! ! R95 R(11,31) 2.8307 -DE/DX = 0.0 ! ! R96 R(11,33) 2.8313 -DE/DX = 0.0 ! ! R97 R(12,13) 2.6289 -DE/DX = 0.0 ! ! R98 R(12,15) 2.8319 -DE/DX = 0.0 ! ! R99 R(12,17) 2.8322 -DE/DX = 0.0 ! ! R100 R(12,26) 2.8287 -DE/DX = 0.0 ! ! R101 R(12,30) 2.8283 -DE/DX = 0.0 ! ! R102 R(12,32) 2.8348 -DE/DX = 0.0 ! ! R103 R(14,15) 3.1581 -DE/DX = 0.0 ! ! R104 R(14,18) 3.1646 -DE/DX = 0.0 ! ! R105 R(14,25) 3.152 -DE/DX = 0.0 ! ! R106 R(15,17) 3.1615 -DE/DX = 0.0 ! ! R107 R(15,26) 3.1607 -DE/DX = 0.0 ! ! R108 R(16,17) 3.1651 -DE/DX = 0.0 ! ! R109 R(16,18) 3.1561 -DE/DX = 0.0 ! ! R110 R(16,19) 3.1613 -DE/DX = 0.0 ! ! R111 R(17,30) 3.1562 -DE/DX = 0.0 ! ! R112 R(18,33) 3.1592 -DE/DX = 0.0 ! ! R113 R(19,20) 3.1582 -DE/DX = 0.0 ! ! R114 R(19,23) 3.1607 -DE/DX = 0.0 ! ! R115 R(20,21) 3.152 -DE/DX = 0.0 ! ! R116 R(20,30) 3.1646 -DE/DX = 0.0 ! ! R117 R(21,22) 3.1581 -DE/DX = 0.0 ! ! R118 R(21,29) 3.1646 -DE/DX = 0.0 ! ! R119 R(22,23) 3.1607 -DE/DX = 0.0 ! ! R120 R(22,28) 3.1615 -DE/DX = 0.0 ! ! R121 R(23,33) 3.1596 -DE/DX = 0.0 ! ! R122 R(24,25) 3.1582 -DE/DX = 0.0 ! ! R123 R(24,26) 3.1607 -DE/DX = 0.0 ! ! R124 R(24,27) 3.1613 -DE/DX = 0.0 ! ! R125 R(25,31) 3.1646 -DE/DX = 0.0 ! ! R126 R(26,32) 3.1596 -DE/DX = 0.0 ! ! R127 R(27,28) 3.1651 -DE/DX = 0.0 ! ! R128 R(27,29) 3.1561 -DE/DX = 0.0 ! ! R129 R(28,31) 3.1562 -DE/DX = 0.0 ! ! R130 R(29,32) 3.1592 -DE/DX = 0.0 ! ! R131 R(30,32) 3.1591 -DE/DX = 0.0 ! ! R132 R(31,33) 3.1591 -DE/DX = 0.0 ! ! A1 A(3,1,5) 108.052 -DE/DX = 0.0 ! ! A2 A(3,1,10) 107.9276 -DE/DX = 0.0 ! ! A3 A(3,1,17) 114.5239 -DE/DX = 0.0 ! ! A4 A(3,1,18) 114.4535 -DE/DX = 0.0 ! ! A5 A(5,1,11) 107.9779 -DE/DX = 0.0 ! ! A6 A(5,1,15) 114.6152 -DE/DX = 0.0 ! ! A7 A(5,1,18) 114.4071 -DE/DX = 0.0 ! ! A8 A(10,1,12) 107.998 -DE/DX = 0.0 ! ! A9 A(10,1,14) 114.4381 -DE/DX = 0.0 ! ! A10 A(10,1,17) 114.5983 -DE/DX = 0.0 ! ! A11 A(11,1,12) 107.9552 -DE/DX = 0.0 ! ! A12 A(11,1,15) 114.4121 -DE/DX = 0.0 ! ! A13 A(11,1,16) 114.4261 -DE/DX = 0.0 ! ! A14 A(12,1,14) 114.3879 -DE/DX = 0.0 ! ! A15 A(12,1,16) 114.6091 -DE/DX = 0.0 ! ! A16 A(13,1,14) 108.1627 -DE/DX = 0.0 ! ! A17 A(13,1,15) 108.2928 -DE/DX = 0.0 ! ! A18 A(13,1,16) 108.3177 -DE/DX = 0.0 ! ! A19 A(13,1,17) 108.3763 -DE/DX = 0.0 ! ! A20 A(13,1,18) 108.2276 -DE/DX = 0.0 ! ! A21 A(14,1,16) 129.135 -DE/DX = 0.0 ! ! A22 A(14,1,17) 129.0912 -DE/DX = 0.0 ! ! A23 A(15,1,16) 129.2301 -DE/DX = 0.0 ! ! A24 A(15,1,18) 129.094 -DE/DX = 0.0 ! ! A25 A(17,1,18) 129.1154 -DE/DX = 0.0 ! ! A26 A(4,2,5) 108.054 -DE/DX = 0.0 ! ! A27 A(4,2,10) 107.9631 -DE/DX = 0.0 ! ! A28 A(4,2,20) 114.5558 -DE/DX = 0.0 ! ! A29 A(4,2,23) 114.3997 -DE/DX = 0.0 ! ! A30 A(5,2,9) 107.9708 -DE/DX = 0.0 ! ! A31 A(5,2,21) 114.5513 -DE/DX = 0.0 ! ! A32 A(5,2,23) 114.4094 -DE/DX = 0.0 ! ! A33 A(7,2,9) 107.9923 -DE/DX = 0.0 ! ! A34 A(7,2,10) 107.9983 -DE/DX = 0.0 ! ! A35 A(7,2,19) 114.5333 -DE/DX = 0.0 ! ! A36 A(7,2,22) 114.5234 -DE/DX = 0.0 ! ! A37 A(9,2,19) 114.499 -DE/DX = 0.0 ! ! A38 A(9,2,21) 114.567 -DE/DX = 0.0 ! ! A39 A(10,2,20) 114.5771 -DE/DX = 0.0 ! ! A40 A(10,2,22) 114.4951 -DE/DX = 0.0 ! ! A41 A(13,2,19) 108.3423 -DE/DX = 0.0 ! ! A42 A(13,2,20) 108.3844 -DE/DX = 0.0 ! ! A43 A(13,2,21) 108.3811 -DE/DX = 0.0 ! ! A44 A(13,2,22) 108.3404 -DE/DX = 0.0 ! ! A45 A(13,2,23) 108.2018 -DE/DX = 0.0 ! ! A46 A(19,2,21) 129.0022 -DE/DX = 0.0 ! ! A47 A(19,2,22) 129.0223 -DE/DX = 0.0 ! ! A48 A(20,2,22) 128.9969 -DE/DX = 0.0 ! ! A49 A(20,2,23) 129.1345 -DE/DX = 0.0 ! ! A50 A(21,2,23) 129.131 -DE/DX = 0.0 ! ! A51 A(1,3,6) 108.054 -DE/DX = 0.0 ! ! A52 A(1,3,8) 107.9631 -DE/DX = 0.0 ! ! A53 A(1,3,25) 114.5558 -DE/DX = 0.0 ! ! A54 A(1,3,26) 114.3997 -DE/DX = 0.0 ! ! A55 A(6,3,12) 107.9708 -DE/DX = 0.0 ! ! A56 A(6,3,14) 114.5513 -DE/DX = 0.0 ! ! A57 A(6,3,26) 114.4094 -DE/DX = 0.0 ! ! A58 A(8,3,11) 107.9983 -DE/DX = 0.0 ! ! A59 A(8,3,15) 114.4951 -DE/DX = 0.0 ! ! A60 A(8,3,25) 114.5771 -DE/DX = 0.0 ! ! A61 A(11,3,12) 107.9923 -DE/DX = 0.0 ! ! A62 A(11,3,15) 114.5234 -DE/DX = 0.0 ! ! A63 A(11,3,24) 114.5333 -DE/DX = 0.0 ! ! A64 A(12,3,14) 114.567 -DE/DX = 0.0 ! ! A65 A(12,3,24) 114.499 -DE/DX = 0.0 ! ! A66 A(13,3,14) 108.3811 -DE/DX = 0.0 ! ! A67 A(13,3,15) 108.3404 -DE/DX = 0.0 ! ! A68 A(13,3,24) 108.3423 -DE/DX = 0.0 ! ! A69 A(13,3,25) 108.3844 -DE/DX = 0.0 ! ! A70 A(13,3,26) 108.2018 -DE/DX = 0.0 ! ! A71 A(14,3,24) 129.0022 -DE/DX = 0.0 ! ! A72 A(14,3,26) 129.131 -DE/DX = 0.0 ! ! A73 A(15,3,24) 129.0223 -DE/DX = 0.0 ! ! A74 A(15,3,25) 128.9969 -DE/DX = 0.0 ! ! A75 A(25,3,26) 129.1345 -DE/DX = 0.0 ! ! A76 A(2,4,6) 108.052 -DE/DX = 0.0 ! ! A77 A(2,4,8) 107.9276 -DE/DX = 0.0 ! ! A78 A(2,4,28) 114.5239 -DE/DX = 0.0 ! ! A79 A(2,4,29) 114.4535 -DE/DX = 0.0 ! ! A80 A(6,4,7) 107.9779 -DE/DX = 0.0 ! ! A81 A(6,4,22) 114.6152 -DE/DX = 0.0 ! ! A82 A(6,4,29) 114.4071 -DE/DX = 0.0 ! ! A83 A(7,4,9) 107.9552 -DE/DX = 0.0 ! ! A84 A(7,4,22) 114.4121 -DE/DX = 0.0 ! ! A85 A(7,4,27) 114.4261 -DE/DX = 0.0 ! ! A86 A(8,4,9) 107.998 -DE/DX = 0.0 ! ! A87 A(8,4,21) 114.4381 -DE/DX = 0.0 ! ! A88 A(8,4,28) 114.5983 -DE/DX = 0.0 ! ! A89 A(9,4,21) 114.3879 -DE/DX = 0.0 ! ! A90 A(9,4,27) 114.6091 -DE/DX = 0.0 ! ! A91 A(13,4,21) 108.1627 -DE/DX = 0.0 ! ! A92 A(13,4,22) 108.2928 -DE/DX = 0.0 ! ! A93 A(13,4,27) 108.3177 -DE/DX = 0.0 ! ! A94 A(13,4,28) 108.3763 -DE/DX = 0.0 ! ! A95 A(13,4,29) 108.2276 -DE/DX = 0.0 ! ! A96 A(21,4,27) 129.135 -DE/DX = 0.0 ! ! A97 A(21,4,28) 129.0912 -DE/DX = 0.0 ! ! A98 A(22,4,27) 129.2301 -DE/DX = 0.0 ! ! A99 A(22,4,29) 129.094 -DE/DX = 0.0 ! ! A100 A(28,4,29) 129.1154 -DE/DX = 0.0 ! ! A101 A(1,5,2) 108.0566 -DE/DX = 0.0 ! ! A102 A(1,5,7) 107.9813 -DE/DX = 0.0 ! ! A103 A(1,5,19) 114.607 -DE/DX = 0.0 ! ! A104 A(1,5,30) 114.4063 -DE/DX = 0.0 ! ! A105 A(2,5,12) 107.9404 -DE/DX = 0.0 ! ! A106 A(2,5,16) 114.5175 -DE/DX = 0.0 ! ! A107 A(2,5,30) 114.4624 -DE/DX = 0.0 ! ! A108 A(7,5,10) 107.9516 -DE/DX = 0.0 ! ! A109 A(7,5,17) 114.4325 -DE/DX = 0.0 ! ! A110 A(7,5,19) 114.4196 -DE/DX = 0.0 ! ! A111 A(10,5,12) 107.9958 -DE/DX = 0.0 ! ! A112 A(10,5,17) 114.6047 -DE/DX = 0.0 ! ! A113 A(10,5,20) 114.388 -DE/DX = 0.0 ! ! A114 A(12,5,16) 114.5893 -DE/DX = 0.0 ! ! A115 A(12,5,20) 114.4507 -DE/DX = 0.0 ! ! A116 A(13,5,16) 108.3705 -DE/DX = 0.0 ! ! A117 A(13,5,17) 108.3175 -DE/DX = 0.0 ! ! A118 A(13,5,19) 108.2923 -DE/DX = 0.0 ! ! A119 A(13,5,20) 108.1711 -DE/DX = 0.0 ! ! A120 A(13,5,30) 108.2355 -DE/DX = 0.0 ! ! A121 A(16,5,20) 129.0863 -DE/DX = 0.0 ! ! A122 A(16,5,30) 129.112 -DE/DX = 0.0 ! ! A123 A(17,5,19) 129.2188 -DE/DX = 0.0 ! ! A124 A(17,5,20) 129.1369 -DE/DX = 0.0 ! ! A125 A(19,5,30) 129.0983 -DE/DX = 0.0 ! ! A126 A(3,6,4) 108.0566 -DE/DX = 0.0 ! ! A127 A(3,6,9) 107.9404 -DE/DX = 0.0 ! ! A128 A(3,6,27) 114.5175 -DE/DX = 0.0 ! ! A129 A(3,6,31) 114.4624 -DE/DX = 0.0 ! ! A130 A(4,6,11) 107.9813 -DE/DX = 0.0 ! ! A131 A(4,6,24) 114.607 -DE/DX = 0.0 ! ! A132 A(4,6,31) 114.4063 -DE/DX = 0.0 ! ! A133 A(8,6,9) 107.9958 -DE/DX = 0.0 ! ! A134 A(8,6,11) 107.9516 -DE/DX = 0.0 ! ! A135 A(8,6,25) 114.388 -DE/DX = 0.0 ! ! A136 A(8,6,28) 114.6047 -DE/DX = 0.0 ! ! A137 A(9,6,25) 114.4507 -DE/DX = 0.0 ! ! A138 A(9,6,27) 114.5893 -DE/DX = 0.0 ! ! A139 A(11,6,24) 114.4196 -DE/DX = 0.0 ! ! A140 A(11,6,28) 114.4325 -DE/DX = 0.0 ! ! A141 A(13,6,24) 108.2923 -DE/DX = 0.0 ! ! A142 A(13,6,25) 108.1711 -DE/DX = 0.0 ! ! A143 A(13,6,27) 108.3705 -DE/DX = 0.0 ! ! A144 A(13,6,28) 108.3175 -DE/DX = 0.0 ! ! A145 A(13,6,31) 108.2355 -DE/DX = 0.0 ! ! A146 A(24,6,28) 129.2188 -DE/DX = 0.0 ! ! A147 A(24,6,31) 129.0983 -DE/DX = 0.0 ! ! A148 A(25,6,27) 129.0863 -DE/DX = 0.0 ! ! A149 A(25,6,28) 129.1369 -DE/DX = 0.0 ! ! A150 A(27,6,31) 129.112 -DE/DX = 0.0 ! ! A151 A(2,7,8) 108.0119 -DE/DX = 0.0 ! ! A152 A(2,7,12) 108.0053 -DE/DX = 0.0 ! ! A153 A(2,7,29) 114.4715 -DE/DX = 0.0 ! ! A154 A(2,7,30) 114.4609 -DE/DX = 0.0 ! ! A155 A(4,7,5) 107.9841 -DE/DX = 0.0 ! ! A156 A(4,7,12) 107.9857 -DE/DX = 0.0 ! ! A157 A(4,7,20) 114.4038 -DE/DX = 0.0 ! ! A158 A(4,7,32) 114.5547 -DE/DX = 0.0 ! ! A159 A(5,7,8) 107.9825 -DE/DX = 0.0 ! ! A160 A(5,7,21) 114.4014 -DE/DX = 0.0 ! ! A161 A(5,7,32) 114.5467 -DE/DX = 0.0 ! ! A162 A(8,7,21) 114.5976 -DE/DX = 0.0 ! ! A163 A(8,7,30) 114.4507 -DE/DX = 0.0 ! ! A164 A(12,7,20) 114.5855 -DE/DX = 0.0 ! ! A165 A(12,7,29) 114.4558 -DE/DX = 0.0 ! ! A166 A(13,7,20) 108.2856 -DE/DX = 0.0 ! ! A167 A(13,7,21) 108.2896 -DE/DX = 0.0 ! ! A168 A(13,7,29) 108.2309 -DE/DX = 0.0 ! ! A169 A(13,7,30) 108.2263 -DE/DX = 0.0 ! ! A170 A(13,7,32) 108.4166 -DE/DX = 0.0 ! ! A171 A(20,7,29) 129.0885 -DE/DX = 0.0 ! ! A172 A(20,7,32) 129.0965 -DE/DX = 0.0 ! ! A173 A(21,7,30) 129.0829 -DE/DX = 0.0 ! ! A174 A(21,7,32) 129.1037 -DE/DX = 0.0 ! ! A175 A(29,7,30) 129.1939 -DE/DX = 0.0 ! ! A176 A(3,8,4) 107.9841 -DE/DX = 0.0 ! ! A177 A(3,8,7) 108.021 -DE/DX = 0.0 ! ! A178 A(3,8,27) 114.5102 -DE/DX = 0.0 ! ! A179 A(3,8,32) 114.5889 -DE/DX = 0.0 ! ! A180 A(4,8,12) 108.0428 -DE/DX = 0.0 ! ! A181 A(4,8,24) 114.4714 -DE/DX = 0.0 ! ! A182 A(4,8,32) 114.482 -DE/DX = 0.0 ! ! A183 A(6,8,7) 108.013 -DE/DX = 0.0 ! ! A184 A(6,8,12) 108.0535 -DE/DX = 0.0 ! ! A185 A(6,8,26) 114.6301 -DE/DX = 0.0 ! ! A186 A(6,8,29) 114.4064 -DE/DX = 0.0 ! ! A187 A(7,8,26) 114.4542 -DE/DX = 0.0 ! ! A188 A(7,8,27) 114.521 -DE/DX = 0.0 ! ! A189 A(12,8,24) 114.4741 -DE/DX = 0.0 ! ! A190 A(12,8,29) 114.5555 -DE/DX = 0.0 ! ! A191 A(13,8,24) 108.3071 -DE/DX = 0.0 ! ! A192 A(13,8,26) 108.3624 -DE/DX = 0.0 ! ! A193 A(13,8,27) 108.3583 -DE/DX = 0.0 ! ! A194 A(13,8,29) 108.3026 -DE/DX = 0.0 ! ! A195 A(13,8,32) 108.3223 -DE/DX = 0.0 ! ! A196 A(24,8,29) 129.0652 -DE/DX = 0.0 ! ! A197 A(24,8,32) 129.1211 -DE/DX = 0.0 ! ! A198 A(26,8,27) 129.0741 -DE/DX = 0.0 ! ! A199 A(26,8,29) 129.0368 -DE/DX = 0.0 ! ! A200 A(27,8,32) 128.9859 -DE/DX = 0.0 ! ! A201 A(2,9,6) 107.9869 -DE/DX = 0.0 ! ! A202 A(2,9,11) 108.0089 -DE/DX = 0.0 ! ! A203 A(2,9,28) 114.5194 -DE/DX = 0.0 ! ! A204 A(2,9,33) 114.5806 -DE/DX = 0.0 ! ! A205 A(4,9,10) 108.0556 -DE/DX = 0.0 ! ! A206 A(4,9,11) 108.0141 -DE/DX = 0.0 ! ! A207 A(4,9,23) 114.6331 -DE/DX = 0.0 ! ! A208 A(4,9,31) 114.4081 -DE/DX = 0.0 ! ! A209 A(6,9,10) 108.035 -DE/DX = 0.0 ! ! A210 A(6,9,22) 114.4839 -DE/DX = 0.0 ! ! A211 A(6,9,33) 114.474 -DE/DX = 0.0 ! ! A212 A(10,9,22) 114.4687 -DE/DX = 0.0 ! ! A213 A(10,9,31) 114.5481 -DE/DX = 0.0 ! ! A214 A(11,9,23) 114.4427 -DE/DX = 0.0 ! ! A215 A(11,9,28) 114.5276 -DE/DX = 0.0 ! ! A216 A(13,9,22) 108.3057 -DE/DX = 0.0 ! ! A217 A(13,9,23) 108.3563 -DE/DX = 0.0 ! ! A218 A(13,9,28) 108.363 -DE/DX = 0.0 ! ! A219 A(13,9,31) 108.3004 -DE/DX = 0.0 ! ! A220 A(13,9,33) 108.3166 -DE/DX = 0.0 ! ! A221 A(22,9,31) 129.0774 -DE/DX = 0.0 ! ! A222 A(22,9,33) 129.12 -DE/DX = 0.0 ! ! A223 A(23,9,28) 129.0795 -DE/DX = 0.0 ! ! A224 A(23,9,31) 129.035 -DE/DX = 0.0 ! ! A225 A(28,9,33) 128.9862 -DE/DX = 0.0 ! ! A226 A(1,10,2) 107.9841 -DE/DX = 0.0 ! ! A227 A(1,10,9) 108.0428 -DE/DX = 0.0 ! ! A228 A(1,10,19) 114.4714 -DE/DX = 0.0 ! ! A229 A(1,10,33) 114.482 -DE/DX = 0.0 ! ! A230 A(2,10,11) 108.021 -DE/DX = 0.0 ! ! A231 A(2,10,16) 114.5102 -DE/DX = 0.0 ! ! A232 A(2,10,33) 114.5889 -DE/DX = 0.0 ! ! A233 A(5,10,9) 108.0535 -DE/DX = 0.0 ! ! A234 A(5,10,11) 108.013 -DE/DX = 0.0 ! ! A235 A(5,10,18) 114.4064 -DE/DX = 0.0 ! ! A236 A(5,10,23) 114.6301 -DE/DX = 0.0 ! ! A237 A(9,10,18) 114.5555 -DE/DX = 0.0 ! ! A238 A(9,10,19) 114.4741 -DE/DX = 0.0 ! ! A239 A(11,10,16) 114.521 -DE/DX = 0.0 ! ! A240 A(11,10,23) 114.4542 -DE/DX = 0.0 ! ! A241 A(13,10,16) 108.3583 -DE/DX = 0.0 ! ! A242 A(13,10,18) 108.3026 -DE/DX = 0.0 ! ! A243 A(13,10,19) 108.3071 -DE/DX = 0.0 ! ! A244 A(13,10,23) 108.3624 -DE/DX = 0.0 ! ! A245 A(13,10,33) 108.3223 -DE/DX = 0.0 ! ! A246 A(16,10,23) 129.0741 -DE/DX = 0.0 ! ! A247 A(16,10,33) 128.9859 -DE/DX = 0.0 ! ! A248 A(18,10,19) 129.0652 -DE/DX = 0.0 ! ! A249 A(18,10,23) 129.0368 -DE/DX = 0.0 ! ! A250 A(19,10,33) 129.1211 -DE/DX = 0.0 ! ! A251 A(1,11,6) 107.9841 -DE/DX = 0.0 ! ! A252 A(1,11,9) 107.9857 -DE/DX = 0.0 ! ! A253 A(1,11,25) 114.4038 -DE/DX = 0.0 ! ! A254 A(1,11,33) 114.5547 -DE/DX = 0.0 ! ! A255 A(3,11,9) 108.0053 -DE/DX = 0.0 ! ! A256 A(3,11,10) 108.0119 -DE/DX = 0.0 ! ! A257 A(3,11,18) 114.4715 -DE/DX = 0.0 ! ! A258 A(3,11,31) 114.4609 -DE/DX = 0.0 ! ! A259 A(6,11,10) 107.9825 -DE/DX = 0.0 ! ! A260 A(6,11,14) 114.4014 -DE/DX = 0.0 ! ! A261 A(6,11,33) 114.5467 -DE/DX = 0.0 ! ! A262 A(9,11,18) 114.4558 -DE/DX = 0.0 ! ! A263 A(9,11,25) 114.5855 -DE/DX = 0.0 ! ! A264 A(10,11,14) 114.5976 -DE/DX = 0.0 ! ! A265 A(10,11,31) 114.4507 -DE/DX = 0.0 ! ! A266 A(13,11,14) 108.2896 -DE/DX = 0.0 ! ! A267 A(13,11,18) 108.2309 -DE/DX = 0.0 ! ! A268 A(13,11,25) 108.2856 -DE/DX = 0.0 ! ! A269 A(13,11,31) 108.2263 -DE/DX = 0.0 ! ! A270 A(13,11,33) 108.4166 -DE/DX = 0.0 ! ! A271 A(14,11,31) 129.0829 -DE/DX = 0.0 ! ! A272 A(14,11,33) 129.1037 -DE/DX = 0.0 ! ! A273 A(18,11,25) 129.0885 -DE/DX = 0.0 ! ! A274 A(18,11,31) 129.1939 -DE/DX = 0.0 ! ! A275 A(25,11,33) 129.0965 -DE/DX = 0.0 ! ! A276 A(1,12,7) 108.0141 -DE/DX = 0.0 ! ! A277 A(1,12,8) 108.0556 -DE/DX = 0.0 ! ! A278 A(1,12,26) 114.6331 -DE/DX = 0.0 ! ! A279 A(1,12,30) 114.4081 -DE/DX = 0.0 ! ! A280 A(3,12,5) 107.9869 -DE/DX = 0.0 ! ! A281 A(3,12,7) 108.0089 -DE/DX = 0.0 ! ! A282 A(3,12,17) 114.5194 -DE/DX = 0.0 ! ! A283 A(3,12,32) 114.5806 -DE/DX = 0.0 ! ! A284 A(5,12,8) 108.035 -DE/DX = 0.0 ! ! A285 A(5,12,15) 114.4839 -DE/DX = 0.0 ! ! A286 A(5,12,32) 114.474 -DE/DX = 0.0 ! ! A287 A(7,12,17) 114.5276 -DE/DX = 0.0 ! ! A288 A(7,12,26) 114.4427 -DE/DX = 0.0 ! ! A289 A(8,12,15) 114.4687 -DE/DX = 0.0 ! ! A290 A(8,12,30) 114.5481 -DE/DX = 0.0 ! ! A291 A(13,12,15) 108.3057 -DE/DX = 0.0 ! ! A292 A(13,12,17) 108.363 -DE/DX = 0.0 ! ! A293 A(13,12,26) 108.3563 -DE/DX = 0.0 ! ! A294 A(13,12,30) 108.3004 -DE/DX = 0.0 ! ! A295 A(13,12,32) 108.3166 -DE/DX = 0.0 ! ! A296 A(15,12,30) 129.0774 -DE/DX = 0.0 ! ! A297 A(15,12,32) 129.12 -DE/DX = 0.0 ! ! A298 A(17,12,26) 129.0795 -DE/DX = 0.0 ! ! A299 A(17,12,32) 128.9862 -DE/DX = 0.0 ! ! A300 A(26,12,30) 129.035 -DE/DX = 0.0 ! ! A301 A(1,13,2) 116.5465 -DE/DX = 0.0 ! ! A302 A(1,13,6) 116.6493 -DE/DX = 0.0 ! ! A303 A(1,13,7) 116.5133 -DE/DX = 0.0 ! ! A304 A(1,13,8) 116.5389 -DE/DX = 0.0 ! ! A305 A(1,13,9) 116.605 -DE/DX = 0.0 ! ! A306 A(2,13,6) 116.5522 -DE/DX = 0.0 ! ! A307 A(2,13,8) 116.569 -DE/DX = 0.0 ! ! A308 A(2,13,11) 116.5688 -DE/DX = 0.0 ! ! A309 A(2,13,12) 116.5662 -DE/DX = 0.0 ! ! A310 A(3,13,4) 116.5465 -DE/DX = 0.0 ! ! A311 A(3,13,5) 116.5522 -DE/DX = 0.0 ! ! A312 A(3,13,7) 116.5688 -DE/DX = 0.0 ! ! A313 A(3,13,9) 116.5662 -DE/DX = 0.0 ! ! A314 A(3,13,10) 116.569 -DE/DX = 0.0 ! ! A315 A(4,13,5) 116.6493 -DE/DX = 0.0 ! ! A316 A(4,13,10) 116.5389 -DE/DX = 0.0 ! ! A317 A(4,13,11) 116.5133 -DE/DX = 0.0 ! ! A318 A(4,13,12) 116.605 -DE/DX = 0.0 ! ! A319 A(5,13,8) 116.5962 -DE/DX = 0.0 ! ! A320 A(5,13,9) 116.5437 -DE/DX = 0.0 ! ! A321 A(5,13,11) 116.5142 -DE/DX = 0.0 ! ! A322 A(6,13,7) 116.5142 -DE/DX = 0.0 ! ! A323 A(6,13,10) 116.5962 -DE/DX = 0.0 ! ! A324 A(6,13,12) 116.5437 -DE/DX = 0.0 ! ! A325 A(7,13,9) 116.5623 -DE/DX = 0.0 ! ! A326 A(7,13,10) 116.5675 -DE/DX = 0.0 ! ! A327 A(8,13,9) 116.5826 -DE/DX = 0.0 ! ! A328 A(8,13,11) 116.5675 -DE/DX = 0.0 ! ! A329 A(10,13,12) 116.5826 -DE/DX = 0.0 ! ! A330 A(11,13,12) 116.5623 -DE/DX = 0.0 ! ! A331 A(1,14,25) 103.5105 -DE/DX = 0.0 ! ! A332 A(3,14,18) 103.3218 -DE/DX = 0.0 ! ! A333 A(11,14,15) 103.4439 -DE/DX = 0.0 ! ! A334 A(15,14,18) 107.8873 -DE/DX = 0.0 ! ! A335 A(15,14,25) 108.0539 -DE/DX = 0.0 ! ! A336 A(18,14,25) 108.0574 -DE/DX = 0.0 ! ! A337 A(1,15,26) 103.3938 -DE/DX = 0.0 ! ! A338 A(3,15,17) 103.4284 -DE/DX = 0.0 ! ! A339 A(12,15,14) 103.3983 -DE/DX = 0.0 ! ! A340 A(14,15,17) 108.085 -DE/DX = 0.0 ! ! A341 A(14,15,26) 108.0177 -DE/DX = 0.0 ! ! A342 A(17,15,26) 107.8901 -DE/DX = 0.0 ! ! A343 A(1,16,19) 103.3646 -DE/DX = 0.0 ! ! A344 A(5,16,18) 103.3263 -DE/DX = 0.0 ! ! A345 A(10,16,17) 103.3487 -DE/DX = 0.0 ! ! A346 A(17,16,18) 107.9248 -DE/DX = 0.0 ! ! A347 A(17,16,19) 107.9682 -DE/DX = 0.0 ! ! A348 A(18,16,19) 107.9793 -DE/DX = 0.0 ! ! A349 A(1,17,30) 103.3254 -DE/DX = 0.0 ! ! A350 A(5,17,15) 103.3614 -DE/DX = 0.0 ! ! A351 A(12,17,16) 103.3474 -DE/DX = 0.0 ! ! A352 A(15,17,16) 107.9652 -DE/DX = 0.0 ! ! A353 A(15,17,30) 107.9805 -DE/DX = 0.0 ! ! A354 A(16,17,30) 107.923 -DE/DX = 0.0 ! ! A355 A(1,18,33) 103.5682 -DE/DX = 0.0 ! ! A356 A(10,18,14) 103.4253 -DE/DX = 0.0 ! ! A357 A(11,18,16) 103.558 -DE/DX = 0.0 ! ! A358 A(14,18,16) 108.1377 -DE/DX = 0.0 ! ! A359 A(14,18,33) 107.9075 -DE/DX = 0.0 ! ! A360 A(16,18,33) 108.1721 -DE/DX = 0.0 ! ! A361 A(2,19,16) 103.4287 -DE/DX = 0.0 ! ! A362 A(5,19,23) 103.3929 -DE/DX = 0.0 ! ! A363 A(10,19,20) 103.3964 -DE/DX = 0.0 ! ! A364 A(16,19,20) 108.0849 -DE/DX = 0.0 ! ! A365 A(16,19,23) 107.8939 -DE/DX = 0.0 ! ! A366 A(20,19,23) 108.0147 -DE/DX = 0.0 ! ! A367 A(2,20,30) 103.3214 -DE/DX = 0.0 ! ! A368 A(5,20,21) 103.5064 -DE/DX = 0.0 ! ! A369 A(7,20,19) 103.4433 -DE/DX = 0.0 ! ! A370 A(19,20,21) 108.0547 -DE/DX = 0.0 ! ! A371 A(19,20,30) 107.8864 -DE/DX = 0.0 ! ! A372 A(21,20,30) 108.0558 -DE/DX = 0.0 ! ! A373 A(2,21,29) 103.3218 -DE/DX = 0.0 ! ! A374 A(4,21,20) 103.5105 -DE/DX = 0.0 ! ! A375 A(7,21,22) 103.4439 -DE/DX = 0.0 ! ! A376 A(20,21,22) 108.0539 -DE/DX = 0.0 ! ! A377 A(20,21,29) 108.0574 -DE/DX = 0.0 ! ! A378 A(22,21,29) 107.8873 -DE/DX = 0.0 ! ! A379 A(2,22,28) 103.4284 -DE/DX = 0.0 ! ! A380 A(4,22,23) 103.3938 -DE/DX = 0.0 ! ! A381 A(9,22,21) 103.3983 -DE/DX = 0.0 ! ! A382 A(21,22,23) 108.0177 -DE/DX = 0.0 ! ! A383 A(21,22,28) 108.085 -DE/DX = 0.0 ! ! A384 A(23,22,28) 107.8901 -DE/DX = 0.0 ! ! A385 A(2,23,33) 103.5162 -DE/DX = 0.0 ! ! A386 A(9,23,19) 103.4142 -DE/DX = 0.0 ! ! A387 A(10,23,22) 103.4116 -DE/DX = 0.0 ! ! A388 A(19,23,22) 107.8587 -DE/DX = 0.0 ! ! A389 A(19,23,33) 108.1208 -DE/DX = 0.0 ! ! A390 A(22,23,33) 108.1218 -DE/DX = 0.0 ! ! A391 A(3,24,27) 103.4287 -DE/DX = 0.0 ! ! A392 A(6,24,26) 103.3929 -DE/DX = 0.0 ! ! A393 A(8,24,25) 103.3964 -DE/DX = 0.0 ! ! A394 A(25,24,26) 108.0147 -DE/DX = 0.0 ! ! A395 A(25,24,27) 108.0849 -DE/DX = 0.0 ! ! A396 A(26,24,27) 107.8939 -DE/DX = 0.0 ! ! A397 A(3,25,31) 103.3214 -DE/DX = 0.0 ! ! A398 A(6,25,14) 103.5064 -DE/DX = 0.0 ! ! A399 A(11,25,24) 103.4433 -DE/DX = 0.0 ! ! A400 A(14,25,24) 108.0547 -DE/DX = 0.0 ! ! A401 A(14,25,31) 108.0558 -DE/DX = 0.0 ! ! A402 A(24,25,31) 107.8864 -DE/DX = 0.0 ! ! A403 A(3,26,32) 103.5162 -DE/DX = 0.0 ! ! A404 A(8,26,15) 103.4116 -DE/DX = 0.0 ! ! A405 A(12,26,24) 103.4142 -DE/DX = 0.0 ! ! A406 A(15,26,24) 107.8587 -DE/DX = 0.0 ! ! A407 A(15,26,32) 108.1218 -DE/DX = 0.0 ! ! A408 A(24,26,32) 108.1208 -DE/DX = 0.0 ! ! A409 A(4,27,24) 103.3646 -DE/DX = 0.0 ! ! A410 A(6,27,29) 103.3263 -DE/DX = 0.0 ! ! A411 A(8,27,28) 103.3487 -DE/DX = 0.0 ! ! A412 A(24,27,28) 107.9682 -DE/DX = 0.0 ! ! A413 A(24,27,29) 107.9793 -DE/DX = 0.0 ! ! A414 A(28,27,29) 107.9248 -DE/DX = 0.0 ! ! A415 A(4,28,31) 103.3254 -DE/DX = 0.0 ! ! A416 A(6,28,22) 103.3614 -DE/DX = 0.0 ! ! A417 A(9,28,27) 103.3474 -DE/DX = 0.0 ! ! A418 A(22,28,27) 107.9652 -DE/DX = 0.0 ! ! A419 A(22,28,31) 107.9805 -DE/DX = 0.0 ! ! A420 A(27,28,31) 107.923 -DE/DX = 0.0 ! ! A421 A(4,29,32) 103.5682 -DE/DX = 0.0 ! ! A422 A(7,29,27) 103.558 -DE/DX = 0.0 ! ! A423 A(8,29,21) 103.4253 -DE/DX = 0.0 ! ! A424 A(21,29,27) 108.1377 -DE/DX = 0.0 ! ! A425 A(21,29,32) 107.9075 -DE/DX = 0.0 ! ! A426 A(27,29,32) 108.1721 -DE/DX = 0.0 ! ! A427 A(5,30,32) 103.565 -DE/DX = 0.0 ! ! A428 A(7,30,17) 103.5587 -DE/DX = 0.0 ! ! A429 A(12,30,20) 103.4274 -DE/DX = 0.0 ! ! A430 A(17,30,20) 108.1375 -DE/DX = 0.0 ! ! A431 A(17,30,32) 108.1696 -DE/DX = 0.0 ! ! A432 A(20,30,32) 107.9105 -DE/DX = 0.0 ! ! A433 A(6,31,33) 103.565 -DE/DX = 0.0 ! ! A434 A(9,31,25) 103.4274 -DE/DX = 0.0 ! ! A435 A(11,31,28) 103.5587 -DE/DX = 0.0 ! ! A436 A(25,31,28) 108.1375 -DE/DX = 0.0 ! ! A437 A(25,31,33) 107.9105 -DE/DX = 0.0 ! ! A438 A(28,31,33) 108.1696 -DE/DX = 0.0 ! ! A439 A(7,32,26) 103.2966 -DE/DX = 0.0 ! ! A440 A(8,32,30) 103.2807 -DE/DX = 0.0 ! ! A441 A(12,32,29) 103.2823 -DE/DX = 0.0 ! ! A442 A(26,32,29) 107.8338 -DE/DX = 0.0 ! ! A443 A(26,32,30) 107.8376 -DE/DX = 0.0 ! ! A444 A(29,32,30) 108.0676 -DE/DX = 0.0 ! ! A445 A(9,33,18) 103.2823 -DE/DX = 0.0 ! ! A446 A(10,33,31) 103.2807 -DE/DX = 0.0 ! ! A447 A(11,33,23) 103.2966 -DE/DX = 0.0 ! ! A448 A(18,33,23) 107.8338 -DE/DX = 0.0 ! ! A449 A(18,33,31) 108.0676 -DE/DX = 0.0 ! ! A450 A(23,33,31) 107.8376 -DE/DX = 0.0 ! ! A451 L(3,1,16,2,-1) 166.5802 -DE/DX = 0.0 ! ! A452 L(5,1,14,6,-1) 166.4861 -DE/DX = 0.0 ! ! A453 L(10,1,15,6,-1) 168.3766 -DE/DX = 0.0 ! ! A454 L(11,1,17,2,-1) 168.5299 -DE/DX = 0.0 ! ! A455 L(12,1,18,2,-1) 168.424 -DE/DX = 0.0 ! ! A456 L(4,2,19,1,-1) 166.6265 -DE/DX = 0.0 ! ! A457 L(5,2,22,6,-1) 166.6261 -DE/DX = 0.0 ! ! A458 L(7,2,23,1,-1) 168.3981 -DE/DX = 0.0 ! ! A459 L(9,2,20,1,-1) 168.5609 -DE/DX = 0.0 ! ! A460 L(10,2,21,6,-1) 168.553 -DE/DX = 0.0 ! ! A461 L(1,3,24,4,-1) 166.6265 -DE/DX = 0.0 ! ! A462 L(6,3,15,5,-1) 166.6261 -DE/DX = 0.0 ! ! A463 L(8,3,14,5,-1) 168.553 -DE/DX = 0.0 ! ! A464 L(11,3,26,4,-1) 168.3981 -DE/DX = 0.0 ! ! A465 L(12,3,25,4,-1) 168.5609 -DE/DX = 0.0 ! ! A466 L(2,4,27,3,-1) 166.5802 -DE/DX = 0.0 ! ! A467 L(6,4,21,5,-1) 166.4861 -DE/DX = 0.0 ! ! A468 L(7,4,28,3,-1) 168.5299 -DE/DX = 0.0 ! ! A469 L(8,4,22,5,-1) 168.3766 -DE/DX = 0.0 ! ! A470 L(9,4,29,3,-1) 168.424 -DE/DX = 0.0 ! ! A471 L(1,5,20,4,-1) 166.497 -DE/DX = 0.0 ! ! A472 L(2,5,17,3,-1) 166.5841 -DE/DX = 0.0 ! ! A473 L(7,5,16,3,-1) 168.5269 -DE/DX = 0.0 ! ! A474 L(10,5,30,3,-1) 168.425 -DE/DX = 0.0 ! ! A475 L(12,5,19,4,-1) 168.389 -DE/DX = 0.0 ! ! A476 L(3,6,28,2,-1) 166.5841 -DE/DX = 0.0 ! ! A477 L(4,6,25,1,-1) 166.497 -DE/DX = 0.0 ! ! A478 L(8,6,31,1,-1) 168.4161 -DE/DX = 0.0 ! ! A479 L(9,6,24,1,-1) 168.389 -DE/DX = 0.0 ! ! A480 L(11,6,27,2,-1) 168.5269 -DE/DX = 0.0 ! ! A481 L(2,7,32,1,-1) 168.5867 -DE/DX = 0.0 ! ! A482 L(4,7,30,1,-1) 166.4992 -DE/DX = 0.0 ! ! A483 L(5,7,29,3,-1) 168.4084 -DE/DX = 0.0 ! ! A484 L(8,7,20,1,-1) 168.5131 -DE/DX = 0.0 ! ! A485 L(12,7,21,6,-1) 168.5214 -DE/DX = 0.0 ! ! A486 L(3,8,29,2,-1) 166.5961 -DE/DX = 0.0 ! ! A487 L(4,8,26,1,-1) 166.6517 -DE/DX = 0.0 ! ! A488 L(6,8,32,1,-1) 168.5878 -DE/DX = 0.0 ! ! A489 L(7,8,24,1,-1) 168.4848 -DE/DX = 0.0 ! ! A490 L(12,8,27,2,-1) 168.5434 -DE/DX = 0.0 ! ! A491 L(2,9,31,1,-1) 168.5168 -DE/DX = 0.0 ! ! A492 L(4,9,33,1,-1) 166.6372 -DE/DX = 0.0 ! ! A493 L(6,9,23,1,-1) 168.5085 -DE/DX = 0.0 ! ! A494 L(10,9,28,3,-1) 168.5427 -DE/DX = 0.0 ! ! A495 L(11,9,22,5,-1) 168.4726 -DE/DX = 0.0 ! ! A496 L(1,10,23,4,-1) 166.6517 -DE/DX = 0.0 ! ! A497 L(2,10,18,3,-1) 166.5961 -DE/DX = 0.0 ! ! A498 L(5,10,33,3,-1) 168.469 -DE/DX = 0.0 ! ! A499 L(9,10,16,3,-1) 168.5434 -DE/DX = 0.0 ! ! A500 L(11,10,19,4,-1) 168.4848 -DE/DX = 0.0 ! ! A501 L(1,11,31,2,-1) 168.407 -DE/DX = 0.0 ! ! A502 L(3,11,33,2,-1) 166.7065 -DE/DX = 0.0 ! ! A503 L(6,11,18,2,-1) 168.4084 -DE/DX = 0.0 ! ! A504 L(9,11,14,5,-1) 168.5214 -DE/DX = 0.0 ! ! A505 L(10,11,25,4,-1) 168.5131 -DE/DX = 0.0 ! ! A506 L(1,12,32,2,-1) 168.4668 -DE/DX = 0.0 ! ! A507 L(3,12,30,2,-1) 166.5907 -DE/DX = 0.0 ! ! A508 L(5,12,26,4,-1) 168.5085 -DE/DX = 0.0 ! ! A509 L(7,12,15,6,-1) 168.4726 -DE/DX = 0.0 ! ! A510 L(8,12,17,2,-1) 168.5427 -DE/DX = 0.0 ! ! A511 L(1,13,4,19,-1) 180.0 -DE/DX = 0.0 ! ! A512 L(2,13,3,16,-1) 180.0 -DE/DX = 0.0 ! ! A513 L(5,13,6,14,-1) 180.0 -DE/DX = 0.0 ! ! A514 L(7,13,11,15,-1) 180.0 -DE/DX = 0.0 ! ! A515 L(8,13,10,14,-1) 180.0 -DE/DX = 0.0 ! ! A516 L(9,13,12,14,-1) 180.0 -DE/DX = 0.0 ! ! A517 L(3,1,16,2,-2) 179.8733 -DE/DX = 0.0 ! ! A518 L(5,1,14,6,-2) 180.0153 -DE/DX = 0.0 ! ! A519 L(10,1,15,6,-2) 173.045 -DE/DX = 0.0 ! ! A520 L(11,1,17,2,-2) 187.0711 -DE/DX = 0.0 ! ! A521 L(12,1,18,2,-2) 172.9033 -DE/DX = 0.0 ! ! A522 L(4,2,19,1,-2) 180.0731 -DE/DX = 0.0 ! ! A523 L(5,2,22,6,-2) 179.9364 -DE/DX = 0.0 ! ! A524 L(7,2,23,1,-2) 187.1154 -DE/DX = 0.0 ! ! A525 L(9,2,20,1,-2) 172.9637 -DE/DX = 0.0 ! ! A526 L(10,2,21,6,-2) 187.0302 -DE/DX = 0.0 ! ! A527 L(1,3,24,4,-2) 179.9269 -DE/DX = 0.0 ! ! A528 L(6,3,15,5,-2) 180.0636 -DE/DX = 0.0 ! ! A529 L(8,3,14,5,-2) 172.9698 -DE/DX = 0.0 ! ! A530 L(11,3,26,4,-2) 172.8846 -DE/DX = 0.0 ! ! A531 L(12,3,25,4,-2) 187.0363 -DE/DX = 0.0 ! ! A532 L(2,4,27,3,-2) 180.1267 -DE/DX = 0.0 ! ! A533 L(6,4,21,5,-2) 179.9847 -DE/DX = 0.0 ! ! A534 L(7,4,28,3,-2) 172.9289 -DE/DX = 0.0 ! ! A535 L(8,4,22,5,-2) 186.955 -DE/DX = 0.0 ! ! A536 L(9,4,29,3,-2) 187.0967 -DE/DX = 0.0 ! ! A537 L(1,5,20,4,-2) 180.0128 -DE/DX = 0.0 ! ! A538 L(2,5,17,3,-2) 179.8834 -DE/DX = 0.0 ! ! A539 L(7,5,16,3,-2) 187.0741 -DE/DX = 0.0 ! ! A540 L(10,5,30,3,-2) 172.9073 -DE/DX = 0.0 ! ! A541 L(12,5,19,4,-2) 173.0336 -DE/DX = 0.0 ! ! A542 L(3,6,28,2,-2) 180.1166 -DE/DX = 0.0 ! ! A543 L(4,6,25,1,-2) 179.9872 -DE/DX = 0.0 ! ! A544 L(8,6,31,1,-2) 172.9211 -DE/DX = 0.0 ! ! A545 L(9,6,24,1,-2) 186.9664 -DE/DX = 0.0 ! ! A546 L(11,6,27,2,-2) 172.9259 -DE/DX = 0.0 ! ! A547 L(2,7,32,1,-2) 173.0115 -DE/DX = 0.0 ! ! A548 L(4,7,30,1,-2) 179.9976 -DE/DX = 0.0 ! ! A549 L(5,7,29,3,-2) 172.9121 -DE/DX = 0.0 ! ! A550 L(8,7,20,1,-2) 187.1428 -DE/DX = 0.0 ! ! A551 L(12,7,21,6,-2) 172.8493 -DE/DX = 0.0 ! ! A552 L(3,8,29,2,-2) 180.074 -DE/DX = 0.0 ! ! A553 L(4,8,26,1,-2) 180.0309 -DE/DX = 0.0 ! ! A554 L(6,8,32,1,-2) 187.1237 -DE/DX = 0.0 ! ! A555 L(7,8,24,1,-2) 172.9626 -DE/DX = 0.0 ! ! A556 L(12,8,27,2,-2) 187.0242 -DE/DX = 0.0 ! ! A557 L(2,9,31,1,-2) 187.1003 -DE/DX = 0.0 ! ! A558 L(4,9,33,1,-2) 180.1247 -DE/DX = 0.0 ! ! A559 L(6,9,23,1,-2) 173.024 -DE/DX = 0.0 ! ! A560 L(10,9,28,3,-2) 187.0209 -DE/DX = 0.0 ! ! A561 L(11,9,22,5,-2) 172.9718 -DE/DX = 0.0 ! ! A562 L(1,10,23,4,-2) 179.9691 -DE/DX = 0.0 ! ! A563 L(2,10,18,3,-2) 179.926 -DE/DX = 0.0 ! ! A564 L(5,10,33,3,-2) 186.9201 -DE/DX = 0.0 ! ! A565 L(9,10,16,3,-2) 172.9758 -DE/DX = 0.0 ! ! A566 L(11,10,19,4,-2) 187.0374 -DE/DX = 0.0 ! ! A567 L(1,11,31,2,-2) 172.9067 -DE/DX = 0.0 ! ! A568 L(3,11,33,2,-2) 179.9922 -DE/DX = 0.0 ! ! A569 L(6,11,18,2,-2) 187.0879 -DE/DX = 0.0 ! ! A570 L(9,11,14,5,-2) 187.1507 -DE/DX = 0.0 ! ! A571 L(10,11,25,4,-2) 172.8572 -DE/DX = 0.0 ! ! A572 L(1,12,32,2,-2) 186.9203 -DE/DX = 0.0 ! ! A573 L(3,12,30,2,-2) 179.9382 -DE/DX = 0.0 ! ! A574 L(5,12,26,4,-2) 186.976 -DE/DX = 0.0 ! ! A575 L(7,12,15,6,-2) 187.0282 -DE/DX = 0.0 ! ! A576 L(8,12,17,2,-2) 172.9791 -DE/DX = 0.0 ! ! A577 L(1,13,4,19,-2) 180.0 -DE/DX = 0.0 ! ! A578 L(2,13,3,16,-2) 180.0 -DE/DX = 0.0 ! ! A579 L(5,13,6,14,-2) 180.0 -DE/DX = 0.0 ! ! A580 L(7,13,11,15,-2) 180.0 -DE/DX = 0.0 ! ! A581 L(8,13,10,14,-2) 180.0 -DE/DX = 0.0 ! ! A582 L(9,13,12,14,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(5,1,3,6) -63.3125 -DE/DX = 0.0 ! ! D2 D(5,1,3,8) 0.0904 -DE/DX = 0.0 ! ! D3 D(5,1,3,25) -128.874 -DE/DX = 0.0 ! ! D4 D(5,1,3,26) 65.3802 -DE/DX = 0.0 ! ! D5 D(10,1,3,6) 0.108 -DE/DX = 0.0 ! ! D6 D(10,1,3,8) 63.5109 -DE/DX = 0.0 ! ! D7 D(10,1,3,25) -65.4535 -DE/DX = 0.0 ! ! D8 D(10,1,3,26) 128.8007 -DE/DX = 0.0 ! ! D9 D(17,1,3,6) -128.8298 -DE/DX = 0.0 ! ! D10 D(17,1,3,8) -65.4269 -DE/DX = 0.0 ! ! D11 D(17,1,3,25) 165.6087 -DE/DX = 0.0 ! ! D12 D(17,1,3,26) -0.1371 -DE/DX = 0.0 ! ! D13 D(18,1,3,6) 65.4174 -DE/DX = 0.0 ! ! D14 D(18,1,3,8) 128.8203 -DE/DX = 0.0 ! ! D15 D(18,1,3,25) -0.1441 -DE/DX = 0.0 ! ! D16 D(18,1,3,26) -165.8899 -DE/DX = 0.0 ! ! D17 D(3,1,20,21) 30.6965 -DE/DX = 0.0 ! ! D18 D(11,1,20,21) -30.7814 -DE/DX = 0.0 ! ! D19 D(15,1,20,21) 93.8918 -DE/DX = 0.0 ! ! D20 D(18,1,20,21) -93.9623 -DE/DX = 0.0 ! ! D21 D(3,1,23,22) -30.9511 -DE/DX = 0.0 ! ! D22 D(12,1,23,22) 30.5795 -DE/DX = 0.0 ! ! D23 D(14,1,23,22) -94.0158 -DE/DX = 0.0 ! ! D24 D(17,1,23,22) 93.8792 -DE/DX = 0.0 ! ! D25 D(5,1,24,27) -30.6917 -DE/DX = 0.0 ! ! D26 D(10,1,24,27) 30.8341 -DE/DX = 0.0 ! ! D27 D(17,1,24,27) -94.0291 -DE/DX = 0.0 ! ! D28 D(18,1,24,27) 93.9836 -DE/DX = 0.0 ! ! D29 D(5,1,31,28) 30.7792 -DE/DX = 0.0 ! ! D30 D(12,1,31,28) -30.8104 -DE/DX = 0.0 ! ! D31 D(15,1,31,28) -94.0453 -DE/DX = 0.0 ! ! D32 D(16,1,31,28) 93.9977 -DE/DX = 0.0 ! ! D33 D(10,1,32,29) -30.832 -DE/DX = 0.0 ! ! D34 D(11,1,32,29) 30.6461 -DE/DX = 0.0 ! ! D35 D(14,1,32,29) 93.8058 -DE/DX = 0.0 ! ! D36 D(16,1,32,29) -94.0548 -DE/DX = 0.0 ! ! D37 D(4,2,17,15) -30.7458 -DE/DX = 0.0 ! ! D38 D(9,2,17,15) 30.7445 -DE/DX = 0.0 ! ! D39 D(21,2,17,15) -94.1082 -DE/DX = 0.0 ! ! D40 D(23,2,17,15) 93.8846 -DE/DX = 0.0 ! ! D41 D(4,2,18,14) 30.7306 -DE/DX = 0.0 ! ! D42 D(7,2,18,14) -30.8447 -DE/DX = 0.0 ! ! D43 D(20,2,18,14) -94.1278 -DE/DX = 0.0 ! ! D44 D(22,2,18,14) 93.9629 -DE/DX = 0.0 ! ! D45 D(5,2,27,24) 30.7482 -DE/DX = 0.0 ! ! D46 D(10,2,27,24) -30.7522 -DE/DX = 0.0 ! ! D47 D(20,2,27,24) 94.1088 -DE/DX = 0.0 ! ! D48 D(23,2,27,24) -93.8893 -DE/DX = 0.0 ! ! D49 D(5,2,31,25) -30.7248 -DE/DX = 0.0 ! ! D50 D(7,2,31,25) 30.8514 -DE/DX = 0.0 ! ! D51 D(19,2,31,25) -93.9641 -DE/DX = 0.0 ! ! D52 D(21,2,31,25) 94.1271 -DE/DX = 0.0 ! ! D53 D(9,2,32,26) -30.7655 -DE/DX = 0.0 ! ! D54 D(10,2,32,26) 30.7594 -DE/DX = 0.0 ! ! D55 D(19,2,32,26) 94.0501 -DE/DX = 0.0 ! ! D56 D(22,2,32,26) -94.0513 -DE/DX = 0.0 ! ! D57 D(6,3,16,19) -30.7482 -DE/DX = 0.0 ! ! D58 D(8,3,16,19) 30.7522 -DE/DX = 0.0 ! ! D59 D(25,3,16,19) -94.1088 -DE/DX = 0.0 ! ! D60 D(26,3,16,19) 93.8893 -DE/DX = 0.0 ! ! D61 D(3,1,5,2) 63.3142 -DE/DX = 0.0 ! ! D62 D(3,1,5,7) -0.0834 -DE/DX = 0.0 ! ! D63 D(3,1,5,19) 128.724 -DE/DX = 0.0 ! ! D64 D(3,1,5,30) -65.4572 -DE/DX = 0.0 ! ! D65 D(11,1,5,2) -0.0775 -DE/DX = 0.0 ! ! D66 D(11,1,5,7) -63.4751 -DE/DX = 0.0 ! ! D67 D(11,1,5,19) 65.3323 -DE/DX = 0.0 ! ! D68 D(11,1,5,30) -128.8489 -DE/DX = 0.0 ! ! D69 D(15,1,5,2) 128.7232 -DE/DX = 0.0 ! ! D70 D(15,1,5,7) 65.3257 -DE/DX = 0.0 ! ! D71 D(15,1,5,19) -165.8669 -DE/DX = 0.0 ! ! D72 D(15,1,5,30) -0.0482 -DE/DX = 0.0 ! ! D73 D(18,1,5,2) -65.4419 -DE/DX = 0.0 ! ! D74 D(18,1,5,7) -128.8395 -DE/DX = 0.0 ! ! D75 D(18,1,5,19) -0.0321 -DE/DX = 0.0 ! ! D76 D(18,1,5,30) 165.7866 -DE/DX = 0.0 ! ! D77 D(1,3,28,22) 30.7458 -DE/DX = 0.0 ! ! D78 D(12,3,28,22) -30.7445 -DE/DX = 0.0 ! ! D79 D(14,3,28,22) 94.1082 -DE/DX = 0.0 ! ! D80 D(26,3,28,22) -93.8846 -DE/DX = 0.0 ! ! D81 D(1,3,29,21) -30.7306 -DE/DX = 0.0 ! ! D82 D(11,3,29,21) 30.8447 -DE/DX = 0.0 ! ! D83 D(15,3,29,21) -93.9629 -DE/DX = 0.0 ! ! D84 D(25,3,29,21) 94.1278 -DE/DX = 0.0 ! ! D85 D(6,3,30,20) 30.7248 -DE/DX = 0.0 ! ! D86 D(11,3,30,20) -30.8514 -DE/DX = 0.0 ! ! D87 D(14,3,30,20) -94.1271 -DE/DX = 0.0 ! ! D88 D(24,3,30,20) 93.9641 -DE/DX = 0.0 ! ! D89 D(8,3,33,23) -30.7594 -DE/DX = 0.0 ! ! D90 D(12,3,33,23) 30.7655 -DE/DX = 0.0 ! ! D91 D(15,3,33,23) 94.0513 -DE/DX = 0.0 ! ! D92 D(24,3,33,23) -94.0501 -DE/DX = 0.0 ! ! D93 D(6,4,19,16) 30.6917 -DE/DX = 0.0 ! ! D94 D(8,4,19,16) -30.8341 -DE/DX = 0.0 ! ! D95 D(28,4,19,16) 94.0291 -DE/DX = 0.0 ! ! D96 D(29,4,19,16) -93.9836 -DE/DX = 0.0 ! ! D97 D(2,4,25,14) -30.6965 -DE/DX = 0.0 ! ! D98 D(7,4,25,14) 30.7814 -DE/DX = 0.0 ! ! D99 D(22,4,25,14) -93.8918 -DE/DX = 0.0 ! ! D100 D(29,4,25,14) 93.9623 -DE/DX = 0.0 ! ! D101 D(2,4,26,15) 30.9511 -DE/DX = 0.0 ! ! D102 D(9,4,26,15) -30.5795 -DE/DX = 0.0 ! ! D103 D(21,4,26,15) 94.0158 -DE/DX = 0.0 ! ! D104 D(28,4,26,15) -93.8792 -DE/DX = 0.0 ! ! D105 D(6,4,30,17) -30.7792 -DE/DX = 0.0 ! ! D106 D(9,4,30,17) 30.8104 -DE/DX = 0.0 ! ! D107 D(22,4,30,17) 94.0453 -DE/DX = 0.0 ! ! D108 D(27,4,30,17) -93.9977 -DE/DX = 0.0 ! ! D109 D(7,4,33,18) -30.6461 -DE/DX = 0.0 ! ! D110 D(8,4,33,18) 30.832 -DE/DX = 0.0 ! ! D111 D(21,4,33,18) -93.8058 -DE/DX = 0.0 ! ! D112 D(27,4,33,18) 94.0548 -DE/DX = 0.0 ! ! D113 D(2,5,14,25) 30.7046 -DE/DX = 0.0 ! ! D114 D(7,5,14,25) -30.7772 -DE/DX = 0.0 ! ! D115 D(19,5,14,25) 93.9 -DE/DX = 0.0 ! ! D116 D(30,5,14,25) -93.9661 -DE/DX = 0.0 ! ! D117 D(3,1,10,2) -63.5246 -DE/DX = 0.0 ! ! D118 D(3,1,10,9) -0.0705 -DE/DX = 0.0 ! ! D119 D(3,1,10,19) -128.8972 -DE/DX = 0.0 ! ! D120 D(3,1,10,33) 65.4155 -DE/DX = 0.0 ! ! D121 D(12,1,10,2) -0.1061 -DE/DX = 0.0 ! ! D122 D(12,1,10,9) 63.3481 -DE/DX = 0.0 ! ! D123 D(12,1,10,19) -65.4786 -DE/DX = 0.0 ! ! D124 D(12,1,10,33) 128.8341 -DE/DX = 0.0 ! ! D125 D(14,1,10,2) -128.7526 -DE/DX = 0.0 ! ! D126 D(14,1,10,9) -65.2985 -DE/DX = 0.0 ! ! D127 D(14,1,10,19) 165.8748 -DE/DX = 0.0 ! ! D128 D(14,1,10,33) 0.1875 -DE/DX = 0.0 ! ! D129 D(17,1,10,2) 65.3711 -DE/DX = 0.0 ! ! D130 D(17,1,10,9) 128.8253 -DE/DX = 0.0 ! ! D131 D(17,1,10,19) -0.0014 -DE/DX = 0.0 ! ! D132 D(17,1,10,33) -165.6887 -DE/DX = 0.0 ! ! D133 D(1,5,22,28) -30.6939 -DE/DX = 0.0 ! ! D134 D(12,5,22,28) 30.8299 -DE/DX = 0.0 ! ! D135 D(16,5,22,28) -94.0279 -DE/DX = 0.0 ! ! D136 D(30,5,22,28) 93.9881 -DE/DX = 0.0 ! ! D137 D(2,5,26,24) -30.9424 -DE/DX = 0.0 ! ! D138 D(10,5,26,24) 30.5847 -DE/DX = 0.0 ! ! D139 D(16,5,26,24) 93.8827 -DE/DX = 0.0 ! ! D140 D(20,5,26,24) -94.0135 -DE/DX = 0.0 ! ! D141 D(1,5,29,27) 30.7836 -DE/DX = 0.0 ! ! D142 D(10,5,29,27) -30.8076 -DE/DX = 0.0 ! ! D143 D(17,5,29,27) 93.9967 -DE/DX = 0.0 ! ! D144 D(19,5,29,27) -94.039 -DE/DX = 0.0 ! ! D145 D(7,5,33,31) 30.6477 -DE/DX = 0.0 ! ! D146 D(12,5,33,31) -30.8394 -DE/DX = 0.0 ! ! D147 D(17,5,33,31) -94.057 -DE/DX = 0.0 ! ! D148 D(20,5,33,31) 93.8141 -DE/DX = 0.0 ! ! D149 D(4,6,15,17) 30.6939 -DE/DX = 0.0 ! ! D150 D(9,6,15,17) -30.8299 -DE/DX = 0.0 ! ! D151 D(27,6,15,17) 94.0279 -DE/DX = 0.0 ! ! D152 D(31,6,15,17) -93.9881 -DE/DX = 0.0 ! ! D153 D(4,6,18,16) -30.7836 -DE/DX = 0.0 ! ! D154 D(8,6,18,16) 30.8076 -DE/DX = 0.0 ! ! D155 D(24,6,18,16) 94.039 -DE/DX = 0.0 ! ! D156 D(28,6,18,16) -93.9967 -DE/DX = 0.0 ! ! D157 D(3,6,21,20) -30.7046 -DE/DX = 0.0 ! ! D158 D(11,6,21,20) 30.7772 -DE/DX = 0.0 ! ! D159 D(24,6,21,20) -93.9 -DE/DX = 0.0 ! ! D160 D(31,6,21,20) 93.9661 -DE/DX = 0.0 ! ! D161 D(3,6,23,19) 30.9424 -DE/DX = 0.0 ! ! D162 D(8,6,23,19) -30.5847 -DE/DX = 0.0 ! ! D163 D(25,6,23,19) 94.0135 -DE/DX = 0.0 ! ! D164 D(27,6,23,19) -93.8827 -DE/DX = 0.0 ! ! D165 D(9,6,32,30) 30.8394 -DE/DX = 0.0 ! ! D166 D(11,6,32,30) -30.6477 -DE/DX = 0.0 ! ! D167 D(25,6,32,30) -93.8141 -DE/DX = 0.0 ! ! D168 D(28,6,32,30) 94.057 -DE/DX = 0.0 ! ! D169 D(2,7,15,14) 30.8225 -DE/DX = 0.0 ! ! D170 D(4,7,15,14) -30.7124 -DE/DX = 0.0 ! ! D171 D(20,7,15,14) 93.9724 -DE/DX = 0.0 ! ! D172 D(29,7,15,14) -93.8789 -DE/DX = 0.0 ! ! D173 D(4,7,16,18) 30.7997 -DE/DX = 0.0 ! ! D174 D(8,7,16,18) -30.739 -DE/DX = 0.0 ! ! D175 D(21,7,16,18) 94.0876 -DE/DX = 0.0 ! ! D176 D(32,7,16,18) -94.073 -DE/DX = 0.0 ! ! D177 D(8,7,23,33) 30.7466 -DE/DX = 0.0 ! ! D178 D(12,7,23,33) -30.7574 -DE/DX = 0.0 ! ! D179 D(29,7,23,33) 93.9031 -DE/DX = 0.0 ! ! D180 D(30,7,23,33) -93.9072 -DE/DX = 0.0 ! ! D181 D(2,7,24,25) -30.8163 -DE/DX = 0.0 ! ! D182 D(5,7,24,25) 30.7142 -DE/DX = 0.0 ! ! D183 D(21,7,24,25) -93.9725 -DE/DX = 0.0 ! ! D184 D(30,7,24,25) 93.8761 -DE/DX = 0.0 ! ! D185 D(5,7,28,31) -30.8014 -DE/DX = 0.0 ! ! D186 D(12,7,28,31) 30.7318 -DE/DX = 0.0 ! ! D187 D(20,7,28,31) -94.0842 -DE/DX = 0.0 ! ! D188 D(32,7,28,31) 94.0669 -DE/DX = 0.0 ! ! D189 D(4,8,14,18) -30.9126 -DE/DX = 0.0 ! ! D190 D(7,8,14,18) 30.6776 -DE/DX = 0.0 ! ! D191 D(27,8,14,18) -94.1619 -DE/DX = 0.0 ! ! D192 D(32,8,14,18) 93.8982 -DE/DX = 0.0 ! ! D193 D(4,8,17,16) 30.7151 -DE/DX = 0.0 ! ! D194 D(6,8,17,16) -30.7726 -DE/DX = 0.0 ! ! D195 D(24,8,17,16) -94.0492 -DE/DX = 0.0 ! ! D196 D(29,8,17,16) 93.9646 -DE/DX = 0.0 ! ! D197 D(3,8,20,19) -30.6828 -DE/DX = 0.0 ! ! D198 D(6,8,20,19) 30.8924 -DE/DX = 0.0 ! ! D199 D(26,8,20,19) -94.033 -DE/DX = 0.0 ! ! D200 D(27,8,20,19) 94.1122 -DE/DX = 0.0 ! ! D201 D(3,8,22,23) 30.662 -DE/DX = 0.0 ! ! D202 D(12,8,22,23) -30.8837 -DE/DX = 0.0 ! ! D203 D(24,8,22,23) 93.8671 -DE/DX = 0.0 ! ! D204 D(32,8,22,23) -94.1733 -DE/DX = 0.0 ! ! D205 D(7,8,31,33) -30.9051 -DE/DX = 0.0 ! ! D206 D(12,8,31,33) 30.6435 -DE/DX = 0.0 ! ! D207 D(26,8,31,33) 93.8717 -DE/DX = 0.0 ! ! D208 D(29,8,31,33) -94.161 -DE/DX = 0.0 ! ! D209 D(2,9,14,15) -30.6903 -DE/DX = 0.0 ! ! D210 D(4,9,14,15) 30.8914 -DE/DX = 0.0 ! ! D211 D(23,9,14,15) -94.0341 -DE/DX = 0.0 ! ! D212 D(28,9,14,15) 94.1116 -DE/DX = 0.0 ! ! D213 D(4,9,16,17) -30.7711 -DE/DX = 0.0 ! ! D214 D(6,9,16,17) 30.7209 -DE/DX = 0.0 ! ! D215 D(22,9,16,17) -94.0497 -DE/DX = 0.0 ! ! D216 D(31,9,16,17) 93.9652 -DE/DX = 0.0 ! ! D217 D(6,9,20,30) -30.9011 -DE/DX = 0.0 ! ! D218 D(11,9,20,30) 30.6855 -DE/DX = 0.0 ! ! D219 D(28,9,20,30) -94.1593 -DE/DX = 0.0 ! ! D220 D(33,9,20,30) 93.8985 -DE/DX = 0.0 ! ! D221 D(2,9,24,26) 30.6572 -DE/DX = 0.0 ! ! D222 D(10,9,24,26) -30.8821 -DE/DX = 0.0 ! ! D223 D(22,9,24,26) 93.8625 -DE/DX = 0.0 ! ! D224 D(33,9,24,26) -94.1675 -DE/DX = 0.0 ! ! D225 D(10,9,29,32) 30.6396 -DE/DX = 0.0 ! ! D226 D(11,9,29,32) -30.8993 -DE/DX = 0.0 ! ! D227 D(23,9,29,32) 93.8633 -DE/DX = 0.0 ! ! D228 D(31,9,29,32) -94.1569 -DE/DX = 0.0 ! ! D229 D(2,10,15,26) -30.662 -DE/DX = 0.0 ! ! D230 D(9,10,15,26) 30.8837 -DE/DX = 0.0 ! ! D231 D(19,10,15,26) -93.8671 -DE/DX = 0.0 ! ! D232 D(33,10,15,26) 94.1733 -DE/DX = 0.0 ! ! D233 D(5,1,11,6) 63.4768 -DE/DX = 0.0 ! ! D234 D(5,1,11,9) 0.0483 -DE/DX = 0.0 ! ! D235 D(5,1,11,25) 128.9239 -DE/DX = 0.0 ! ! D236 D(5,1,11,33) -65.4634 -DE/DX = 0.0 ! ! D237 D(12,1,11,6) -0.0208 -DE/DX = 0.0 ! ! D238 D(12,1,11,9) -63.4494 -DE/DX = 0.0 ! ! D239 D(12,1,11,25) 65.4262 -DE/DX = 0.0 ! ! D240 D(12,1,11,33) -128.9611 -DE/DX = 0.0 ! ! D241 D(15,1,11,6) -65.4388 -DE/DX = 0.0 ! ! D242 D(15,1,11,9) -128.8674 -DE/DX = 0.0 ! ! D243 D(15,1,11,25) 0.0082 -DE/DX = 0.0 ! ! D244 D(15,1,11,33) 165.6209 -DE/DX = 0.0 ! ! D245 D(16,1,11,6) 128.8785 -DE/DX = 0.0 ! ! D246 D(16,1,11,9) 65.4499 -DE/DX = 0.0 ! ! D247 D(16,1,11,25) -165.6745 -DE/DX = 0.0 ! ! D248 D(16,1,11,33) -0.0618 -DE/DX = 0.0 ! ! D249 D(1,10,21,29) 30.9126 -DE/DX = 0.0 ! ! D250 D(11,10,21,29) -30.6776 -DE/DX = 0.0 ! ! D251 D(16,10,21,29) 94.1619 -DE/DX = 0.0 ! ! D252 D(33,10,21,29) -93.8982 -DE/DX = 0.0 ! ! D253 D(2,10,25,24) 30.6828 -DE/DX = 0.0 ! ! D254 D(5,10,25,24) -30.8924 -DE/DX = 0.0 ! ! D255 D(16,10,25,24) -94.1122 -DE/DX = 0.0 ! ! D256 D(23,10,25,24) 94.033 -DE/DX = 0.0 ! ! D257 D(1,10,28,27) -30.7151 -DE/DX = 0.0 ! ! D258 D(5,10,28,27) 30.7726 -DE/DX = 0.0 ! ! D259 D(18,10,28,27) -93.9646 -DE/DX = 0.0 ! ! D260 D(19,10,28,27) 94.0492 -DE/DX = 0.0 ! ! D261 D(9,10,30,32) -30.6435 -DE/DX = 0.0 ! ! D262 D(11,10,30,32) 30.9051 -DE/DX = 0.0 ! ! D263 D(18,10,30,32) 94.161 -DE/DX = 0.0 ! ! D264 D(23,10,30,32) -93.8717 -DE/DX = 0.0 ! ! D265 D(6,11,17,30) 30.8014 -DE/DX = 0.0 ! ! D266 D(9,11,17,30) -30.7318 -DE/DX = 0.0 ! ! D267 D(25,11,17,30) 94.0842 -DE/DX = 0.0 ! ! D268 D(33,11,17,30) -94.0669 -DE/DX = 0.0 ! ! D269 D(10,1,12,7) 0.0975 -DE/DX = 0.0 ! ! D270 D(10,1,12,8) -63.3563 -DE/DX = 0.0 ! ! D271 D(10,1,12,26) -128.7894 -DE/DX = 0.0 ! ! D272 D(10,1,12,30) 65.5313 -DE/DX = 0.0 ! ! D273 D(11,1,12,7) 63.4679 -DE/DX = 0.0 ! ! D274 D(11,1,12,8) 0.014 -DE/DX = 0.0 ! ! D275 D(11,1,12,26) -65.419 -DE/DX = 0.0 ! ! D276 D(11,1,12,30) 128.9017 -DE/DX = 0.0 ! ! D277 D(14,1,12,7) 128.7726 -DE/DX = 0.0 ! ! D278 D(14,1,12,8) 65.3187 -DE/DX = 0.0 ! ! D279 D(14,1,12,26) -0.1143 -DE/DX = 0.0 ! ! D280 D(14,1,12,30) -165.7936 -DE/DX = 0.0 ! ! D281 D(16,1,12,7) -65.3277 -DE/DX = 0.0 ! ! D282 D(16,1,12,8) -128.7816 -DE/DX = 0.0 ! ! D283 D(16,1,12,26) 165.7854 -DE/DX = 0.0 ! ! D284 D(16,1,12,30) 0.106 -DE/DX = 0.0 ! ! D285 D(3,11,19,20) 30.8163 -DE/DX = 0.0 ! ! D286 D(6,11,19,20) -30.7142 -DE/DX = 0.0 ! ! D287 D(14,11,19,20) 93.9725 -DE/DX = 0.0 ! ! D288 D(31,11,19,20) -93.8761 -DE/DX = 0.0 ! ! D289 D(1,11,22,21) 30.7124 -DE/DX = 0.0 ! ! D290 D(3,11,22,21) -30.8225 -DE/DX = 0.0 ! ! D291 D(18,11,22,21) 93.8789 -DE/DX = 0.0 ! ! D292 D(25,11,22,21) -93.9724 -DE/DX = 0.0 ! ! D293 D(9,11,26,32) 30.7574 -DE/DX = 0.0 ! ! D294 D(10,11,26,32) -30.7466 -DE/DX = 0.0 ! ! D295 D(18,11,26,32) -93.9031 -DE/DX = 0.0 ! ! D296 D(31,11,26,32) 93.9072 -DE/DX = 0.0 ! ! D297 D(1,11,27,29) -30.7997 -DE/DX = 0.0 ! ! D298 D(10,11,27,29) 30.739 -DE/DX = 0.0 ! ! D299 D(14,11,27,29) -94.0876 -DE/DX = 0.0 ! ! D300 D(33,11,27,29) 94.073 -DE/DX = 0.0 ! ! D301 D(7,12,18,33) 30.8993 -DE/DX = 0.0 ! ! D302 D(8,12,18,33) -30.6396 -DE/DX = 0.0 ! ! D303 D(26,12,18,33) -93.8633 -DE/DX = 0.0 ! ! D304 D(30,12,18,33) 94.1569 -DE/DX = 0.0 ! ! D305 D(14,1,13,2) 144.061 -DE/DX = 0.0 ! ! D306 D(14,1,13,6) -0.0157 -DE/DX = 0.0 ! ! D307 D(14,1,13,7) -143.9689 -DE/DX = 0.0 ! ! D308 D(14,1,13,8) -72.0001 -DE/DX = 0.0 ! ! D309 D(14,1,13,9) 72.0546 -DE/DX = 0.0 ! ! D310 D(15,1,13,2) -144.073 -DE/DX = 0.0 ! ! D311 D(15,1,13,6) 71.8502 -DE/DX = 0.0 ! ! D312 D(15,1,13,7) -72.1029 -DE/DX = 0.0 ! ! D313 D(15,1,13,8) -0.1341 -DE/DX = 0.0 ! ! D314 D(15,1,13,9) 143.9205 -DE/DX = 0.0 ! ! D315 D(16,1,13,2) 0.1298 -DE/DX = 0.0 ! ! D316 D(16,1,13,6) -143.9469 -DE/DX = 0.0 ! ! D317 D(16,1,13,7) 72.1 -DE/DX = 0.0 ! ! D318 D(16,1,13,8) 144.0688 -DE/DX = 0.0 ! ! D319 D(16,1,13,9) -71.8766 -DE/DX = 0.0 ! ! D320 D(17,1,13,2) -72.0126 -DE/DX = 0.0 ! ! D321 D(17,1,13,6) 143.9107 -DE/DX = 0.0 ! ! D322 D(17,1,13,7) -0.0425 -DE/DX = 0.0 ! ! D323 D(17,1,13,8) 71.9263 -DE/DX = 0.0 ! ! D324 D(17,1,13,9) -144.019 -DE/DX = 0.0 ! ! D325 D(18,1,13,2) 72.0153 -DE/DX = 0.0 ! ! D326 D(18,1,13,6) -72.0614 -DE/DX = 0.0 ! ! D327 D(18,1,13,7) 143.9854 -DE/DX = 0.0 ! ! D328 D(18,1,13,8) -144.0458 -DE/DX = 0.0 ! ! D329 D(18,1,13,9) 0.0089 -DE/DX = 0.0 ! ! D330 D(10,1,14,25) 62.6731 -DE/DX = 0.0 ! ! D331 D(12,1,14,25) -62.6833 -DE/DX = 0.0 ! ! D332 D(13,1,14,25) 0.0108 -DE/DX = 0.0 ! ! D333 D(16,1,14,25) 133.9086 -DE/DX = 0.0 ! ! D334 D(17,1,14,25) -133.9375 -DE/DX = 0.0 ! ! D335 D(5,1,15,26) -62.5953 -DE/DX = 0.0 ! ! D336 D(11,1,15,26) 62.9102 -DE/DX = 0.0 ! ! D337 D(13,1,15,26) 0.2173 -DE/DX = 0.0 ! ! D338 D(16,1,15,26) -133.9879 -DE/DX = 0.0 ! ! D339 D(18,1,15,26) 134.0911 -DE/DX = 0.0 ! ! D340 D(11,1,16,19) -62.8214 -DE/DX = 0.0 ! ! D341 D(12,1,16,19) 62.6591 -DE/DX = 0.0 ! ! D342 D(13,1,16,19) -0.1182 -DE/DX = 0.0 ! ! D343 D(14,1,16,19) -133.9629 -DE/DX = 0.0 ! ! D344 D(15,1,16,19) 134.0786 -DE/DX = 0.0 ! ! D345 D(3,1,17,30) 62.8192 -DE/DX = 0.0 ! ! D346 D(10,1,17,30) -62.6994 -DE/DX = 0.0 ! ! D347 D(13,1,17,30) 0.0579 -DE/DX = 0.0 ! ! D348 D(14,1,17,30) 133.9329 -DE/DX = 0.0 ! ! D349 D(18,1,17,30) -133.9636 -DE/DX = 0.0 ! ! D350 D(3,1,18,33) -62.6014 -DE/DX = 0.0 ! ! D351 D(5,1,18,33) 62.8613 -DE/DX = 0.0 ! ! D352 D(13,1,18,33) 0.0994 -DE/DX = 0.0 ! ! D353 D(15,1,18,33) -133.7967 -DE/DX = 0.0 ! ! D354 D(17,1,18,33) 134.1717 -DE/DX = 0.0 ! ! D355 D(5,2,4,6) 63.3125 -DE/DX = 0.0 ! ! D356 D(5,2,4,8) -0.108 -DE/DX = 0.0 ! ! D357 D(5,2,4,28) 128.8298 -DE/DX = 0.0 ! ! D358 D(5,2,4,29) -65.4174 -DE/DX = 0.0 ! ! D359 D(10,2,4,6) -0.0904 -DE/DX = 0.0 ! ! D360 D(10,2,4,8) -63.5109 -DE/DX = 0.0 ! ! D361 D(10,2,4,28) 65.4269 -DE/DX = 0.0 ! ! D362 D(10,2,4,29) -128.8203 -DE/DX = 0.0 ! ! D363 D(20,2,4,6) 128.874 -DE/DX = 0.0 ! ! D364 D(20,2,4,8) 65.4535 -DE/DX = 0.0 ! ! D365 D(20,2,4,28) -165.6087 -DE/DX = 0.0 ! ! D366 D(20,2,4,29) 0.1441 -DE/DX = 0.0 ! ! D367 D(23,2,4,6) -65.3802 -DE/DX = 0.0 ! ! D368 D(23,2,4,8) -128.8007 -DE/DX = 0.0 ! ! D369 D(23,2,4,28) 0.1371 -DE/DX = 0.0 ! ! D370 D(23,2,4,29) 165.8899 -DE/DX = 0.0 ! ! D371 D(4,2,5,1) -63.3155 -DE/DX = 0.0 ! ! D372 D(4,2,5,12) 0.1043 -DE/DX = 0.0 ! ! D373 D(4,2,5,16) -128.8273 -DE/DX = 0.0 ! ! D374 D(4,2,5,30) 65.4242 -DE/DX = 0.0 ! ! D375 D(9,2,5,1) 0.0771 -DE/DX = 0.0 ! ! D376 D(9,2,5,12) 63.4969 -DE/DX = 0.0 ! ! D377 D(9,2,5,16) -65.4346 -DE/DX = 0.0 ! ! D378 D(9,2,5,30) 128.8168 -DE/DX = 0.0 ! ! D379 D(21,2,5,1) -128.8767 -DE/DX = 0.0 ! ! D380 D(21,2,5,12) -65.4569 -DE/DX = 0.0 ! ! D381 D(21,2,5,16) 165.6116 -DE/DX = 0.0 ! ! D382 D(21,2,5,30) -0.137 -DE/DX = 0.0 ! ! D383 D(23,2,5,1) 65.3717 -DE/DX = 0.0 ! ! D384 D(23,2,5,12) 128.7915 -DE/DX = 0.0 ! ! D385 D(23,2,5,16) -0.1401 -DE/DX = 0.0 ! ! D386 D(23,2,5,30) -165.8886 -DE/DX = 0.0 ! ! D387 D(9,2,7,8) -0.007 -DE/DX = 0.0 ! ! D388 D(9,2,7,12) -63.4257 -DE/DX = 0.0 ! ! D389 D(9,2,7,29) 65.3445 -DE/DX = 0.0 ! ! D390 D(9,2,7,30) -128.7677 -DE/DX = 0.0 ! ! D391 D(10,2,7,8) 63.4048 -DE/DX = 0.0 ! ! D392 D(10,2,7,12) -0.0139 -DE/DX = 0.0 ! ! D393 D(10,2,7,29) 128.7564 -DE/DX = 0.0 ! ! D394 D(10,2,7,30) -65.3559 -DE/DX = 0.0 ! ! D395 D(19,2,7,8) 128.859 -DE/DX = 0.0 ! ! D396 D(19,2,7,12) 65.4403 -DE/DX = 0.0 ! ! D397 D(19,2,7,29) -165.7895 -DE/DX = 0.0 ! ! D398 D(19,2,7,30) 0.0983 -DE/DX = 0.0 ! ! D399 D(22,2,7,8) -65.4532 -DE/DX = 0.0 ! ! D400 D(22,2,7,12) -128.872 -DE/DX = 0.0 ! ! D401 D(22,2,7,29) -0.1017 -DE/DX = 0.0 ! ! D402 D(22,2,7,30) 165.7861 -DE/DX = 0.0 ! ! D403 D(5,2,9,6) -63.5272 -DE/DX = 0.0 ! ! D404 D(5,2,9,11) -0.0472 -DE/DX = 0.0 ! ! D405 D(5,2,9,28) -128.955 -DE/DX = 0.0 ! ! D406 D(5,2,9,33) 65.3376 -DE/DX = 0.0 ! ! D407 D(7,2,9,6) -0.0519 -DE/DX = 0.0 ! ! D408 D(7,2,9,11) 63.4281 -DE/DX = 0.0 ! ! D409 D(7,2,9,28) -65.4797 -DE/DX = 0.0 ! ! D410 D(7,2,9,33) 128.8129 -DE/DX = 0.0 ! ! D411 D(19,2,9,6) -128.9372 -DE/DX = 0.0 ! ! D412 D(19,2,9,11) -65.4573 -DE/DX = 0.0 ! ! D413 D(19,2,9,28) 165.6349 -DE/DX = 0.0 ! ! D414 D(19,2,9,33) -0.0725 -DE/DX = 0.0 ! ! D415 D(21,2,9,6) 65.4178 -DE/DX = 0.0 ! ! D416 D(21,2,9,11) 128.8977 -DE/DX = 0.0 ! ! D417 D(21,2,9,28) -0.0101 -DE/DX = 0.0 ! ! D418 D(21,2,9,33) -165.7175 -DE/DX = 0.0 ! ! D419 D(4,2,10,1) 63.5477 -DE/DX = 0.0 ! ! D420 D(4,2,10,11) 0.0629 -DE/DX = 0.0 ! ! D421 D(4,2,10,16) 128.9648 -DE/DX = 0.0 ! ! D422 D(4,2,10,33) -65.332 -DE/DX = 0.0 ! ! D423 D(7,2,10,1) 0.0741 -DE/DX = 0.0 ! ! D424 D(7,2,10,11) -63.4107 -DE/DX = 0.0 ! ! D425 D(7,2,10,16) 65.4912 -DE/DX = 0.0 ! ! D426 D(7,2,10,33) -128.8056 -DE/DX = 0.0 ! ! D427 D(20,2,10,1) -65.4047 -DE/DX = 0.0 ! ! D428 D(20,2,10,11) -128.8895 -DE/DX = 0.0 ! ! D429 D(20,2,10,16) 0.0124 -DE/DX = 0.0 ! ! D430 D(20,2,10,33) 165.7156 -DE/DX = 0.0 ! ! D431 D(22,2,10,1) 128.9482 -DE/DX = 0.0 ! ! D432 D(22,2,10,11) 65.4634 -DE/DX = 0.0 ! ! D433 D(22,2,10,16) -165.6347 -DE/DX = 0.0 ! ! D434 D(22,2,10,33) 0.0685 -DE/DX = 0.0 ! ! D435 D(19,2,13,1) -0.0749 -DE/DX = 0.0 ! ! D436 D(19,2,13,6) 144.037 -DE/DX = 0.0 ! ! D437 D(19,2,13,8) -144.0029 -DE/DX = 0.0 ! ! D438 D(19,2,13,11) 71.9806 -DE/DX = 0.0 ! ! D439 D(19,2,13,12) -72.0217 -DE/DX = 0.0 ! ! D440 D(20,2,13,1) 71.9759 -DE/DX = 0.0 ! ! D441 D(20,2,13,6) -143.9122 -DE/DX = 0.0 ! ! D442 D(20,2,13,8) -71.952 -DE/DX = 0.0 ! ! D443 D(20,2,13,11) 144.0314 -DE/DX = 0.0 ! ! D444 D(20,2,13,12) 0.0292 -DE/DX = 0.0 ! ! D445 D(21,2,13,1) 143.9088 -DE/DX = 0.0 ! ! D446 D(21,2,13,6) -71.9792 -DE/DX = 0.0 ! ! D447 D(21,2,13,8) -0.0191 -DE/DX = 0.0 ! ! D448 D(21,2,13,11) -144.0356 -DE/DX = 0.0 ! ! D449 D(21,2,13,12) 71.9621 -DE/DX = 0.0 ! ! D450 D(22,2,13,1) -144.0467 -DE/DX = 0.0 ! ! D451 D(22,2,13,6) 0.0652 -DE/DX = 0.0 ! ! D452 D(22,2,13,8) 72.0253 -DE/DX = 0.0 ! ! D453 D(22,2,13,11) -71.9912 -DE/DX = 0.0 ! ! D454 D(22,2,13,12) 144.0065 -DE/DX = 0.0 ! ! D455 D(23,2,13,1) -72.0618 -DE/DX = 0.0 ! ! D456 D(23,2,13,6) 72.0501 -DE/DX = 0.0 ! ! D457 D(23,2,13,8) 144.0102 -DE/DX = 0.0 ! ! D458 D(23,2,13,11) -0.0063 -DE/DX = 0.0 ! ! D459 D(23,2,13,12) -144.0086 -DE/DX = 0.0 ! ! D460 D(7,2,19,16) -62.7767 -DE/DX = 0.0 ! ! D461 D(9,2,19,16) 62.7536 -DE/DX = 0.0 ! ! D462 D(13,2,19,16) -0.0075 -DE/DX = 0.0 ! ! D463 D(21,2,19,16) -134.1137 -DE/DX = 0.0 ! ! D464 D(22,2,19,16) 134.0508 -DE/DX = 0.0 ! ! D465 D(4,2,20,30) -62.8889 -DE/DX = 0.0 ! ! D466 D(10,2,20,30) 62.6895 -DE/DX = 0.0 ! ! D467 D(13,2,20,30) -0.0964 -DE/DX = 0.0 ! ! D468 D(22,2,20,30) -134.1839 -DE/DX = 0.0 ! ! D469 D(23,2,20,30) 133.9143 -DE/DX = 0.0 ! ! D470 D(5,2,21,29) 62.8856 -DE/DX = 0.0 ! ! D471 D(9,2,21,29) -62.6907 -DE/DX = 0.0 ! ! D472 D(13,2,21,29) 0.0931 -DE/DX = 0.0 ! ! D473 D(19,2,21,29) 134.186 -DE/DX = 0.0 ! ! D474 D(23,2,21,29) -133.9085 -DE/DX = 0.0 ! ! D475 D(7,2,22,28) 62.7794 -DE/DX = 0.0 ! ! D476 D(10,2,22,28) -62.7472 -DE/DX = 0.0 ! ! D477 D(13,2,22,28) 0.0123 -DE/DX = 0.0 ! ! D478 D(19,2,22,28) -134.0467 -DE/DX = 0.0 ! ! D479 D(20,2,22,28) 134.1149 -DE/DX = 0.0 ! ! D480 D(4,2,23,33) 62.7106 -DE/DX = 0.0 ! ! D481 D(5,2,23,33) -62.7097 -DE/DX = 0.0 ! ! D482 D(13,2,23,33) 0.002 -DE/DX = 0.0 ! ! D483 D(20,2,23,33) -134.0711 -DE/DX = 0.0 ! ! D484 D(21,2,23,33) 134.0649 -DE/DX = 0.0 ! ! D485 D(1,3,6,4) 63.3155 -DE/DX = 0.0 ! ! D486 D(1,3,6,9) -0.1043 -DE/DX = 0.0 ! ! D487 D(1,3,6,27) 128.8273 -DE/DX = 0.0 ! ! D488 D(1,3,6,31) -65.4242 -DE/DX = 0.0 ! ! D489 D(12,3,6,4) -0.0771 -DE/DX = 0.0 ! ! D490 D(12,3,6,9) -63.4969 -DE/DX = 0.0 ! ! D491 D(12,3,6,27) 65.4346 -DE/DX = 0.0 ! ! D492 D(12,3,6,31) -128.8168 -DE/DX = 0.0 ! ! D493 D(14,3,6,4) 128.8767 -DE/DX = 0.0 ! ! D494 D(14,3,6,9) 65.4569 -DE/DX = 0.0 ! ! D495 D(14,3,6,27) -165.6116 -DE/DX = 0.0 ! ! D496 D(14,3,6,31) 0.137 -DE/DX = 0.0 ! ! D497 D(26,3,6,4) -65.3717 -DE/DX = 0.0 ! ! D498 D(26,3,6,9) -128.7915 -DE/DX = 0.0 ! ! D499 D(26,3,6,27) 0.1401 -DE/DX = 0.0 ! ! D500 D(26,3,6,31) 165.8886 -DE/DX = 0.0 ! ! D501 D(1,3,8,4) -63.5477 -DE/DX = 0.0 ! ! D502 D(1,3,8,7) -0.0629 -DE/DX = 0.0 ! ! D503 D(1,3,8,27) -128.9648 -DE/DX = 0.0 ! ! D504 D(1,3,8,32) 65.332 -DE/DX = 0.0 ! ! D505 D(11,3,8,4) -0.0741 -DE/DX = 0.0 ! ! D506 D(11,3,8,7) 63.4107 -DE/DX = 0.0 ! ! D507 D(11,3,8,27) -65.4912 -DE/DX = 0.0 ! ! D508 D(11,3,8,32) 128.8056 -DE/DX = 0.0 ! ! D509 D(15,3,8,4) -128.9482 -DE/DX = 0.0 ! ! D510 D(15,3,8,7) -65.4634 -DE/DX = 0.0 ! ! D511 D(15,3,8,27) 165.6347 -DE/DX = 0.0 ! ! D512 D(15,3,8,32) -0.0685 -DE/DX = 0.0 ! ! D513 D(25,3,8,4) 65.4047 -DE/DX = 0.0 ! ! D514 D(25,3,8,7) 128.8895 -DE/DX = 0.0 ! ! D515 D(25,3,8,27) -0.0124 -DE/DX = 0.0 ! ! D516 D(25,3,8,32) -165.7156 -DE/DX = 0.0 ! ! D517 D(8,3,11,9) 0.0139 -DE/DX = 0.0 ! ! D518 D(8,3,11,10) -63.4048 -DE/DX = 0.0 ! ! D519 D(8,3,11,18) -128.7564 -DE/DX = 0.0 ! ! D520 D(8,3,11,31) 65.3559 -DE/DX = 0.0 ! ! D521 D(12,3,11,9) 63.4257 -DE/DX = 0.0 ! ! D522 D(12,3,11,10) 0.007 -DE/DX = 0.0 ! ! D523 D(12,3,11,18) -65.3445 -DE/DX = 0.0 ! ! D524 D(12,3,11,31) 128.7677 -DE/DX = 0.0 ! ! D525 D(15,3,11,9) 128.872 -DE/DX = 0.0 ! ! D526 D(15,3,11,10) 65.4532 -DE/DX = 0.0 ! ! D527 D(15,3,11,18) 0.1017 -DE/DX = 0.0 ! ! D528 D(15,3,11,31) -165.7861 -DE/DX = 0.0 ! ! D529 D(24,3,11,9) -65.4403 -DE/DX = 0.0 ! ! D530 D(24,3,11,10) -128.859 -DE/DX = 0.0 ! ! D531 D(24,3,11,18) 165.7895 -DE/DX = 0.0 ! ! D532 D(24,3,11,31) -0.0983 -DE/DX = 0.0 ! ! D533 D(6,3,12,5) 63.5272 -DE/DX = 0.0 ! ! D534 D(6,3,12,7) 0.0472 -DE/DX = 0.0 ! ! D535 D(6,3,12,17) 128.955 -DE/DX = 0.0 ! ! D536 D(6,3,12,32) -65.3376 -DE/DX = 0.0 ! ! D537 D(11,3,12,5) 0.0519 -DE/DX = 0.0 ! ! D538 D(11,3,12,7) -63.4281 -DE/DX = 0.0 ! ! D539 D(11,3,12,17) 65.4797 -DE/DX = 0.0 ! ! D540 D(11,3,12,32) -128.8129 -DE/DX = 0.0 ! ! D541 D(14,3,12,5) -65.4178 -DE/DX = 0.0 ! ! D542 D(14,3,12,7) -128.8977 -DE/DX = 0.0 ! ! D543 D(14,3,12,17) 0.0101 -DE/DX = 0.0 ! ! D544 D(14,3,12,32) 165.7175 -DE/DX = 0.0 ! ! D545 D(24,3,12,5) 128.9372 -DE/DX = 0.0 ! ! D546 D(24,3,12,7) 65.4573 -DE/DX = 0.0 ! ! D547 D(24,3,12,17) -165.6349 -DE/DX = 0.0 ! ! D548 D(24,3,12,32) 0.0725 -DE/DX = 0.0 ! ! D549 D(3,12,19,23) -30.6572 -DE/DX = 0.0 ! ! D550 D(8,12,19,23) 30.8821 -DE/DX = 0.0 ! ! D551 D(15,12,19,23) -93.8625 -DE/DX = 0.0 ! ! D552 D(32,12,19,23) 94.1675 -DE/DX = 0.0 ! ! D553 D(1,12,21,22) -30.8914 -DE/DX = 0.0 ! ! D554 D(3,12,21,22) 30.6903 -DE/DX = 0.0 ! ! D555 D(17,12,21,22) -94.1116 -DE/DX = 0.0 ! ! D556 D(26,12,21,22) 94.0341 -DE/DX = 0.0 ! ! D557 D(5,12,25,31) 30.9011 -DE/DX = 0.0 ! ! D558 D(7,12,25,31) -30.6855 -DE/DX = 0.0 ! ! D559 D(17,12,25,31) 94.1593 -DE/DX = 0.0 ! ! D560 D(32,12,25,31) -93.8985 -DE/DX = 0.0 ! ! D561 D(14,3,13,4) -143.9088 -DE/DX = 0.0 ! ! D562 D(14,3,13,5) 71.9792 -DE/DX = 0.0 ! ! D563 D(14,3,13,7) 144.0356 -DE/DX = 0.0 ! ! D564 D(14,3,13,9) -71.9621 -DE/DX = 0.0 ! ! D565 D(14,3,13,10) 0.0191 -DE/DX = 0.0 ! ! D566 D(15,3,13,4) 144.0467 -DE/DX = 0.0 ! ! D567 D(15,3,13,5) -0.0652 -DE/DX = 0.0 ! ! D568 D(15,3,13,7) 71.9912 -DE/DX = 0.0 ! ! D569 D(15,3,13,9) -144.0065 -DE/DX = 0.0 ! ! D570 D(15,3,13,10) -72.0253 -DE/DX = 0.0 ! ! D571 D(24,3,13,4) 0.0749 -DE/DX = 0.0 ! ! D572 D(24,3,13,5) -144.037 -DE/DX = 0.0 ! ! D573 D(24,3,13,7) -71.9806 -DE/DX = 0.0 ! ! D574 D(24,3,13,9) 72.0217 -DE/DX = 0.0 ! ! D575 D(24,3,13,10) 144.0029 -DE/DX = 0.0 ! ! D576 D(25,3,13,4) -71.9759 -DE/DX = 0.0 ! ! D577 D(25,3,13,5) 143.9122 -DE/DX = 0.0 ! ! D578 D(25,3,13,7) -144.0314 -DE/DX = 0.0 ! ! D579 D(25,3,13,9) -0.0292 -DE/DX = 0.0 ! ! D580 D(25,3,13,10) 71.952 -DE/DX = 0.0 ! ! D581 D(26,3,13,4) 72.0618 -DE/DX = 0.0 ! ! D582 D(26,3,13,5) -72.0501 -DE/DX = 0.0 ! ! D583 D(26,3,13,7) 0.0063 -DE/DX = 0.0 ! ! D584 D(26,3,13,9) 144.0086 -DE/DX = 0.0 ! ! D585 D(26,3,13,10) -144.0102 -DE/DX = 0.0 ! ! D586 D(6,3,14,18) -62.8856 -DE/DX = 0.0 ! ! D587 D(12,3,14,18) 62.6907 -DE/DX = 0.0 ! ! D588 D(13,3,14,18) -0.0931 -DE/DX = 0.0 ! ! D589 D(24,3,14,18) -134.186 -DE/DX = 0.0 ! ! D590 D(26,3,14,18) 133.9085 -DE/DX = 0.0 ! ! D591 D(8,3,15,17) 62.7472 -DE/DX = 0.0 ! ! D592 D(11,3,15,17) -62.7794 -DE/DX = 0.0 ! ! D593 D(13,3,15,17) -0.0123 -DE/DX = 0.0 ! ! D594 D(24,3,15,17) 134.0467 -DE/DX = 0.0 ! ! D595 D(25,3,15,17) -134.1149 -DE/DX = 0.0 ! ! D596 D(11,3,24,27) 62.7767 -DE/DX = 0.0 ! ! D597 D(12,3,24,27) -62.7536 -DE/DX = 0.0 ! ! D598 D(13,3,24,27) 0.0075 -DE/DX = 0.0 ! ! D599 D(14,3,24,27) 134.1137 -DE/DX = 0.0 ! ! D600 D(15,3,24,27) -134.0508 -DE/DX = 0.0 ! ! D601 D(1,3,25,31) 62.8889 -DE/DX = 0.0 ! ! D602 D(8,3,25,31) -62.6895 -DE/DX = 0.0 ! ! D603 D(13,3,25,31) 0.0964 -DE/DX = 0.0 ! ! D604 D(15,3,25,31) 134.1839 -DE/DX = 0.0 ! ! D605 D(26,3,25,31) -133.9143 -DE/DX = 0.0 ! ! D606 D(1,3,26,32) -62.7106 -DE/DX = 0.0 ! ! D607 D(6,3,26,32) 62.7097 -DE/DX = 0.0 ! ! D608 D(13,3,26,32) -0.002 -DE/DX = 0.0 ! ! D609 D(14,3,26,32) -134.0649 -DE/DX = 0.0 ! ! D610 D(25,3,26,32) 134.0711 -DE/DX = 0.0 ! ! D611 D(2,4,6,3) -63.3142 -DE/DX = 0.0 ! ! D612 D(2,4,6,11) 0.0834 -DE/DX = 0.0 ! ! D613 D(2,4,6,24) -128.724 -DE/DX = 0.0 ! ! D614 D(2,4,6,31) 65.4572 -DE/DX = 0.0 ! ! D615 D(7,4,6,3) 0.0775 -DE/DX = 0.0 ! ! D616 D(7,4,6,11) 63.4751 -DE/DX = 0.0 ! ! D617 D(7,4,6,24) -65.3323 -DE/DX = 0.0 ! ! D618 D(7,4,6,31) 128.8489 -DE/DX = 0.0 ! ! D619 D(22,4,6,3) -128.7232 -DE/DX = 0.0 ! ! D620 D(22,4,6,11) -65.3257 -DE/DX = 0.0 ! ! D621 D(22,4,6,24) 165.8669 -DE/DX = 0.0 ! ! D622 D(22,4,6,31) 0.0482 -DE/DX = 0.0 ! ! D623 D(29,4,6,3) 65.4419 -DE/DX = 0.0 ! ! D624 D(29,4,6,11) 128.8395 -DE/DX = 0.0 ! ! D625 D(29,4,6,24) 0.0321 -DE/DX = 0.0 ! ! D626 D(29,4,6,31) -165.7866 -DE/DX = 0.0 ! ! D627 D(6,4,7,5) -63.4768 -DE/DX = 0.0 ! ! D628 D(6,4,7,12) -0.0483 -DE/DX = 0.0 ! ! D629 D(6,4,7,20) -128.9239 -DE/DX = 0.0 ! ! D630 D(6,4,7,32) 65.4634 -DE/DX = 0.0 ! ! D631 D(9,4,7,5) 0.0208 -DE/DX = 0.0 ! ! D632 D(9,4,7,12) 63.4494 -DE/DX = 0.0 ! ! D633 D(9,4,7,20) -65.4262 -DE/DX = 0.0 ! ! D634 D(9,4,7,32) 128.9611 -DE/DX = 0.0 ! ! D635 D(22,4,7,5) 65.4388 -DE/DX = 0.0 ! ! D636 D(22,4,7,12) 128.8674 -DE/DX = 0.0 ! ! D637 D(22,4,7,20) -0.0082 -DE/DX = 0.0 ! ! D638 D(22,4,7,32) -165.6209 -DE/DX = 0.0 ! ! D639 D(27,4,7,5) -128.8785 -DE/DX = 0.0 ! ! D640 D(27,4,7,12) -65.4499 -DE/DX = 0.0 ! ! D641 D(27,4,7,20) 165.6745 -DE/DX = 0.0 ! ! D642 D(27,4,7,32) 0.0618 -DE/DX = 0.0 ! ! D643 D(2,4,8,3) 63.5246 -DE/DX = 0.0 ! ! D644 D(2,4,8,12) 0.0705 -DE/DX = 0.0 ! ! D645 D(2,4,8,24) 128.8972 -DE/DX = 0.0 ! ! D646 D(2,4,8,32) -65.4155 -DE/DX = 0.0 ! ! D647 D(9,4,8,3) 0.1061 -DE/DX = 0.0 ! ! D648 D(9,4,8,12) -63.3481 -DE/DX = 0.0 ! ! D649 D(9,4,8,24) 65.4786 -DE/DX = 0.0 ! ! D650 D(9,4,8,32) -128.8341 -DE/DX = 0.0 ! ! D651 D(21,4,8,3) 128.7526 -DE/DX = 0.0 ! ! D652 D(21,4,8,12) 65.2985 -DE/DX = 0.0 ! ! D653 D(21,4,8,24) -165.8748 -DE/DX = 0.0 ! ! D654 D(21,4,8,32) -0.1875 -DE/DX = 0.0 ! ! D655 D(28,4,8,3) -65.3711 -DE/DX = 0.0 ! ! D656 D(28,4,8,12) -128.8253 -DE/DX = 0.0 ! ! D657 D(28,4,8,24) 0.0014 -DE/DX = 0.0 ! ! D658 D(28,4,8,32) 165.6887 -DE/DX = 0.0 ! ! D659 D(7,4,9,10) -0.014 -DE/DX = 0.0 ! ! D660 D(7,4,9,11) -63.4679 -DE/DX = 0.0 ! ! D661 D(7,4,9,23) 65.419 -DE/DX = 0.0 ! ! D662 D(7,4,9,31) -128.9017 -DE/DX = 0.0 ! ! D663 D(8,4,9,10) 63.3563 -DE/DX = 0.0 ! ! D664 D(8,4,9,11) -0.0975 -DE/DX = 0.0 ! ! D665 D(8,4,9,23) 128.7894 -DE/DX = 0.0 ! ! D666 D(8,4,9,31) -65.5313 -DE/DX = 0.0 ! ! D667 D(21,4,9,10) -65.3187 -DE/DX = 0.0 ! ! D668 D(21,4,9,11) -128.7726 -DE/DX = 0.0 ! ! D669 D(21,4,9,23) 0.1143 -DE/DX = 0.0 ! ! D670 D(21,4,9,31) 165.7936 -DE/DX = 0.0 ! ! D671 D(27,4,9,10) 128.7816 -DE/DX = 0.0 ! ! D672 D(27,4,9,11) 65.3277 -DE/DX = 0.0 ! ! D673 D(27,4,9,23) -165.7854 -DE/DX = 0.0 ! ! D674 D(27,4,9,31) -0.106 -DE/DX = 0.0 ! ! D675 D(21,4,13,3) -144.061 -DE/DX = 0.0 ! ! D676 D(21,4,13,5) 0.0157 -DE/DX = 0.0 ! ! D677 D(21,4,13,10) 72.0001 -DE/DX = 0.0 ! ! D678 D(21,4,13,11) 143.9689 -DE/DX = 0.0 ! ! D679 D(21,4,13,12) -72.0546 -DE/DX = 0.0 ! ! D680 D(22,4,13,3) 144.073 -DE/DX = 0.0 ! ! D681 D(22,4,13,5) -71.8502 -DE/DX = 0.0 ! ! D682 D(22,4,13,10) 0.1341 -DE/DX = 0.0 ! ! D683 D(22,4,13,11) 72.1029 -DE/DX = 0.0 ! ! D684 D(22,4,13,12) -143.9205 -DE/DX = 0.0 ! ! D685 D(27,4,13,3) -0.1298 -DE/DX = 0.0 ! ! D686 D(27,4,13,5) 143.9469 -DE/DX = 0.0 ! ! D687 D(27,4,13,10) -144.0688 -DE/DX = 0.0 ! ! D688 D(27,4,13,11) -72.1 -DE/DX = 0.0 ! ! D689 D(27,4,13,12) 71.8766 -DE/DX = 0.0 ! ! D690 D(28,4,13,3) 72.0126 -DE/DX = 0.0 ! ! D691 D(28,4,13,5) -143.9107 -DE/DX = 0.0 ! ! D692 D(28,4,13,10) -71.9263 -DE/DX = 0.0 ! ! D693 D(28,4,13,11) 0.0425 -DE/DX = 0.0 ! ! D694 D(28,4,13,12) 144.019 -DE/DX = 0.0 ! ! D695 D(29,4,13,3) -72.0153 -DE/DX = 0.0 ! ! D696 D(29,4,13,5) 72.0614 -DE/DX = 0.0 ! ! D697 D(29,4,13,10) 144.0458 -DE/DX = 0.0 ! ! D698 D(29,4,13,11) -143.9854 -DE/DX = 0.0 ! ! D699 D(29,4,13,12) -0.0089 -DE/DX = 0.0 ! ! D700 D(8,4,21,20) -62.6731 -DE/DX = 0.0 ! ! D701 D(9,4,21,20) 62.6833 -DE/DX = 0.0 ! ! D702 D(13,4,21,20) -0.0108 -DE/DX = 0.0 ! ! D703 D(27,4,21,20) -133.9086 -DE/DX = 0.0 ! ! D704 D(28,4,21,20) 133.9375 -DE/DX = 0.0 ! ! D705 D(6,4,22,23) 62.5953 -DE/DX = 0.0 ! ! D706 D(7,4,22,23) -62.9102 -DE/DX = 0.0 ! ! D707 D(13,4,22,23) -0.2173 -DE/DX = 0.0 ! ! D708 D(27,4,22,23) 133.9879 -DE/DX = 0.0 ! ! D709 D(29,4,22,23) -134.0911 -DE/DX = 0.0 ! ! D710 D(7,4,27,24) 62.8214 -DE/DX = 0.0 ! ! D711 D(9,4,27,24) -62.6591 -DE/DX = 0.0 ! ! D712 D(13,4,27,24) 0.1182 -DE/DX = 0.0 ! ! D713 D(21,4,27,24) 133.9629 -DE/DX = 0.0 ! ! D714 D(22,4,27,24) -134.0786 -DE/DX = 0.0 ! ! D715 D(2,4,28,31) -62.8192 -DE/DX = 0.0 ! ! D716 D(8,4,28,31) 62.6994 -DE/DX = 0.0 ! ! D717 D(13,4,28,31) -0.0579 -DE/DX = 0.0 ! ! D718 D(21,4,28,31) -133.9329 -DE/DX = 0.0 ! ! D719 D(29,4,28,31) 133.9636 -DE/DX = 0.0 ! ! D720 D(2,4,29,32) 62.6014 -DE/DX = 0.0 ! ! D721 D(6,4,29,32) -62.8613 -DE/DX = 0.0 ! ! D722 D(13,4,29,32) -0.0994 -DE/DX = 0.0 ! ! D723 D(22,4,29,32) 133.7967 -DE/DX = 0.0 ! ! D724 D(28,4,29,32) -134.1717 -DE/DX = 0.0 ! ! D725 D(1,5,7,4) 63.4791 -DE/DX = 0.0 ! ! D726 D(1,5,7,8) 0.0445 -DE/DX = 0.0 ! ! D727 D(1,5,7,21) 128.9319 -DE/DX = 0.0 ! ! D728 D(1,5,7,32) -65.4657 -DE/DX = 0.0 ! ! D729 D(10,5,7,4) -0.0197 -DE/DX = 0.0 ! ! D730 D(10,5,7,8) -63.4542 -DE/DX = 0.0 ! ! D731 D(10,5,7,21) 65.4331 -DE/DX = 0.0 ! ! D732 D(10,5,7,32) -128.9645 -DE/DX = 0.0 ! ! D733 D(17,5,7,4) 128.8755 -DE/DX = 0.0 ! ! D734 D(17,5,7,8) 65.4409 -DE/DX = 0.0 ! ! D735 D(17,5,7,21) -165.6717 -DE/DX = 0.0 ! ! D736 D(17,5,7,32) -0.0693 -DE/DX = 0.0 ! ! D737 D(19,5,7,4) -65.4344 -DE/DX = 0.0 ! ! D738 D(19,5,7,8) -128.8689 -DE/DX = 0.0 ! ! D739 D(19,5,7,21) 0.0184 -DE/DX = 0.0 ! ! D740 D(19,5,7,32) 165.6208 -DE/DX = 0.0 ! ! D741 D(7,5,10,9) 0.011 -DE/DX = 0.0 ! ! D742 D(7,5,10,11) 63.4741 -DE/DX = 0.0 ! ! D743 D(7,5,10,18) 128.9055 -DE/DX = 0.0 ! ! D744 D(7,5,10,23) -65.4251 -DE/DX = 0.0 ! ! D745 D(12,5,10,9) -63.3678 -DE/DX = 0.0 ! ! D746 D(12,5,10,11) 0.0953 -DE/DX = 0.0 ! ! D747 D(12,5,10,18) 65.5267 -DE/DX = 0.0 ! ! D748 D(12,5,10,23) -128.8039 -DE/DX = 0.0 ! ! D749 D(17,5,10,9) -128.7866 -DE/DX = 0.0 ! ! D750 D(17,5,10,11) -65.3235 -DE/DX = 0.0 ! ! D751 D(17,5,10,18) 0.1079 -DE/DX = 0.0 ! ! D752 D(17,5,10,23) 165.7773 -DE/DX = 0.0 ! ! D753 D(20,5,10,9) 65.3224 -DE/DX = 0.0 ! ! D754 D(20,5,10,11) 128.7855 -DE/DX = 0.0 ! ! D755 D(20,5,10,18) -165.7831 -DE/DX = 0.0 ! ! D756 D(20,5,10,23) -0.1137 -DE/DX = 0.0 ! ! D757 D(2,5,12,3) -63.5074 -DE/DX = 0.0 ! ! D758 D(2,5,12,8) -0.0607 -DE/DX = 0.0 ! ! D759 D(2,5,12,15) -128.8832 -DE/DX = 0.0 ! ! D760 D(2,5,12,32) 65.4176 -DE/DX = 0.0 ! ! D761 D(10,5,12,3) -0.0909 -DE/DX = 0.0 ! ! D762 D(10,5,12,8) 63.3558 -DE/DX = 0.0 ! ! D763 D(10,5,12,15) -65.4667 -DE/DX = 0.0 ! ! D764 D(10,5,12,32) 128.8341 -DE/DX = 0.0 ! ! D765 D(16,5,12,3) 65.3835 -DE/DX = 0.0 ! ! D766 D(16,5,12,8) 128.8302 -DE/DX = 0.0 ! ! D767 D(16,5,12,15) 0.0077 -DE/DX = 0.0 ! ! D768 D(16,5,12,32) -165.6915 -DE/DX = 0.0 ! ! D769 D(20,5,12,3) -128.7456 -DE/DX = 0.0 ! ! D770 D(20,5,12,8) -65.2988 -DE/DX = 0.0 ! ! D771 D(20,5,12,15) 165.8787 -DE/DX = 0.0 ! ! D772 D(20,5,12,32) 0.1795 -DE/DX = 0.0 ! ! D773 D(16,5,13,3) -72.0165 -DE/DX = 0.0 ! ! D774 D(16,5,13,4) 143.9089 -DE/DX = 0.0 ! ! D775 D(16,5,13,8) -144.0184 -DE/DX = 0.0 ! ! D776 D(16,5,13,9) 71.933 -DE/DX = 0.0 ! ! D777 D(16,5,13,11) -0.044 -DE/DX = 0.0 ! ! D778 D(17,5,13,3) 0.1195 -DE/DX = 0.0 ! ! D779 D(17,5,13,4) -143.9552 -DE/DX = 0.0 ! ! D780 D(17,5,13,8) -71.8825 -DE/DX = 0.0 ! ! D781 D(17,5,13,9) 144.069 -DE/DX = 0.0 ! ! D782 D(17,5,13,11) 72.092 -DE/DX = 0.0 ! ! D783 D(19,5,13,3) -144.0661 -DE/DX = 0.0 ! ! D784 D(19,5,13,4) 71.8593 -DE/DX = 0.0 ! ! D785 D(19,5,13,8) 143.932 -DE/DX = 0.0 ! ! D786 D(19,5,13,9) -0.1166 -DE/DX = 0.0 ! ! D787 D(19,5,13,11) -72.0935 -DE/DX = 0.0 ! ! D788 D(20,5,13,3) 144.0616 -DE/DX = 0.0 ! ! D789 D(20,5,13,4) -0.0131 -DE/DX = 0.0 ! ! D790 D(20,5,13,8) 72.0596 -DE/DX = 0.0 ! ! D791 D(20,5,13,9) -71.9889 -DE/DX = 0.0 ! ! D792 D(20,5,13,11) -143.9659 -DE/DX = 0.0 ! ! D793 D(30,5,13,3) 72.0084 -DE/DX = 0.0 ! ! D794 D(30,5,13,4) -72.0662 -DE/DX = 0.0 ! ! D795 D(30,5,13,8) 0.0065 -DE/DX = 0.0 ! ! D796 D(30,5,13,9) -144.0421 -DE/DX = 0.0 ! ! D797 D(30,5,13,11) 143.9809 -DE/DX = 0.0 ! ! D798 D(2,5,16,18) 62.8197 -DE/DX = 0.0 ! ! D799 D(12,5,16,18) -62.7034 -DE/DX = 0.0 ! ! D800 D(13,5,16,18) 0.0568 -DE/DX = 0.0 ! ! D801 D(20,5,16,18) 133.9323 -DE/DX = 0.0 ! ! D802 D(30,5,16,18) -133.9661 -DE/DX = 0.0 ! ! D803 D(7,5,17,15) -62.818 -DE/DX = 0.0 ! ! D804 D(10,5,17,15) 62.659 -DE/DX = 0.0 ! ! D805 D(13,5,17,15) -0.1121 -DE/DX = 0.0 ! ! D806 D(19,5,17,15) 134.0694 -DE/DX = 0.0 ! ! D807 D(20,5,17,15) -133.9737 -DE/DX = 0.0 ! ! D808 D(1,5,19,23) -62.6109 -DE/DX = 0.0 ! ! D809 D(7,5,19,23) 62.8989 -DE/DX = 0.0 ! ! D810 D(13,5,19,23) 0.2032 -DE/DX = 0.0 ! ! D811 D(17,5,19,23) -133.9868 -DE/DX = 0.0 ! ! D812 D(30,5,19,23) 134.0958 -DE/DX = 0.0 ! ! D813 D(10,5,20,21) -62.6867 -DE/DX = 0.0 ! ! D814 D(12,5,20,21) 62.6776 -DE/DX = 0.0 ! ! D815 D(13,5,20,21) 0.0047 -DE/DX = 0.0 ! ! D816 D(16,5,20,21) -133.9392 -DE/DX = 0.0 ! ! D817 D(17,5,20,21) 133.9165 -DE/DX = 0.0 ! ! D818 D(1,5,30,32) 62.8686 -DE/DX = 0.0 ! ! D819 D(2,5,30,32) -62.6078 -DE/DX = 0.0 ! ! D820 D(13,5,30,32) 0.1014 -DE/DX = 0.0 ! ! D821 D(16,5,30,32) 134.1704 -DE/DX = 0.0 ! ! D822 D(19,5,30,32) -133.8107 -DE/DX = 0.0 ! ! D823 D(9,6,8,7) -0.0953 -DE/DX = 0.0 ! ! D824 D(9,6,8,12) 63.3678 -DE/DX = 0.0 ! ! D825 D(9,6,8,26) 128.8039 -DE/DX = 0.0 ! ! D826 D(9,6,8,29) -65.5267 -DE/DX = 0.0 ! ! D827 D(11,6,8,7) -63.4741 -DE/DX = 0.0 ! ! D828 D(11,6,8,12) -0.011 -DE/DX = 0.0 ! ! D829 D(11,6,8,26) 65.4251 -DE/DX = 0.0 ! ! D830 D(11,6,8,29) -128.9055 -DE/DX = 0.0 ! ! D831 D(25,6,8,7) -128.7855 -DE/DX = 0.0 ! ! D832 D(25,6,8,12) -65.3224 -DE/DX = 0.0 ! ! D833 D(25,6,8,26) 0.1137 -DE/DX = 0.0 ! ! D834 D(25,6,8,29) 165.7831 -DE/DX = 0.0 ! ! D835 D(28,6,8,7) 65.3235 -DE/DX = 0.0 ! ! D836 D(28,6,8,12) 128.7866 -DE/DX = 0.0 ! ! D837 D(28,6,8,26) -165.7773 -DE/DX = 0.0 ! ! D838 D(28,6,8,29) -0.1079 -DE/DX = 0.0 ! ! D839 D(3,6,9,2) 63.5074 -DE/DX = 0.0 ! ! D840 D(3,6,9,10) 0.0607 -DE/DX = 0.0 ! ! D841 D(3,6,9,22) 128.8832 -DE/DX = 0.0 ! ! D842 D(3,6,9,33) -65.4176 -DE/DX = 0.0 ! ! D843 D(8,6,9,2) 0.0909 -DE/DX = 0.0 ! ! D844 D(8,6,9,10) -63.3558 -DE/DX = 0.0 ! ! D845 D(8,6,9,22) 65.4667 -DE/DX = 0.0 ! ! D846 D(8,6,9,33) -128.8341 -DE/DX = 0.0 ! ! D847 D(25,6,9,2) 128.7456 -DE/DX = 0.0 ! ! D848 D(25,6,9,10) 65.2988 -DE/DX = 0.0 ! ! D849 D(25,6,9,22) -165.8787 -DE/DX = 0.0 ! ! D850 D(25,6,9,33) -0.1795 -DE/DX = 0.0 ! ! D851 D(27,6,9,2) -65.3835 -DE/DX = 0.0 ! ! D852 D(27,6,9,10) -128.8302 -DE/DX = 0.0 ! ! D853 D(27,6,9,22) -0.0077 -DE/DX = 0.0 ! ! D854 D(27,6,9,33) 165.6915 -DE/DX = 0.0 ! ! D855 D(4,6,11,1) -63.4791 -DE/DX = 0.0 ! ! D856 D(4,6,11,10) -0.0445 -DE/DX = 0.0 ! ! D857 D(4,6,11,14) -128.9319 -DE/DX = 0.0 ! ! D858 D(4,6,11,33) 65.4657 -DE/DX = 0.0 ! ! D859 D(8,6,11,1) 0.0197 -DE/DX = 0.0 ! ! D860 D(8,6,11,10) 63.4542 -DE/DX = 0.0 ! ! D861 D(8,6,11,14) -65.4331 -DE/DX = 0.0 ! ! D862 D(8,6,11,33) 128.9645 -DE/DX = 0.0 ! ! D863 D(24,6,11,1) 65.4344 -DE/DX = 0.0 ! ! D864 D(24,6,11,10) 128.8689 -DE/DX = 0.0 ! ! D865 D(24,6,11,14) -0.0184 -DE/DX = 0.0 ! ! D866 D(24,6,11,33) -165.6208 -DE/DX = 0.0 ! ! D867 D(28,6,11,1) -128.8755 -DE/DX = 0.0 ! ! D868 D(28,6,11,10) -65.4409 -DE/DX = 0.0 ! ! D869 D(28,6,11,14) 165.6717 -DE/DX = 0.0 ! ! D870 D(28,6,11,33) 0.0693 -DE/DX = 0.0 ! ! D871 D(24,6,13,1) -71.8593 -DE/DX = 0.0 ! ! D872 D(24,6,13,2) 144.0661 -DE/DX = 0.0 ! ! D873 D(24,6,13,7) 72.0935 -DE/DX = 0.0 ! ! D874 D(24,6,13,10) -143.932 -DE/DX = 0.0 ! ! D875 D(24,6,13,12) 0.1166 -DE/DX = 0.0 ! ! D876 D(25,6,13,1) 0.0131 -DE/DX = 0.0 ! ! D877 D(25,6,13,2) -144.0616 -DE/DX = 0.0 ! ! D878 D(25,6,13,7) 143.9659 -DE/DX = 0.0 ! ! D879 D(25,6,13,10) -72.0596 -DE/DX = 0.0 ! ! D880 D(25,6,13,12) 71.9889 -DE/DX = 0.0 ! ! D881 D(27,6,13,1) -143.9089 -DE/DX = 0.0 ! ! D882 D(27,6,13,2) 72.0165 -DE/DX = 0.0 ! ! D883 D(27,6,13,7) 0.044 -DE/DX = 0.0 ! ! D884 D(27,6,13,10) 144.0184 -DE/DX = 0.0 ! ! D885 D(27,6,13,12) -71.933 -DE/DX = 0.0 ! ! D886 D(28,6,13,1) 143.9552 -DE/DX = 0.0 ! ! D887 D(28,6,13,2) -0.1195 -DE/DX = 0.0 ! ! D888 D(28,6,13,7) -72.092 -DE/DX = 0.0 ! ! D889 D(28,6,13,10) 71.8825 -DE/DX = 0.0 ! ! D890 D(28,6,13,12) -144.069 -DE/DX = 0.0 ! ! D891 D(31,6,13,1) 72.0662 -DE/DX = 0.0 ! ! D892 D(31,6,13,2) -72.0084 -DE/DX = 0.0 ! ! D893 D(31,6,13,7) -143.9809 -DE/DX = 0.0 ! ! D894 D(31,6,13,10) -0.0065 -DE/DX = 0.0 ! ! D895 D(31,6,13,12) 144.0421 -DE/DX = 0.0 ! ! D896 D(4,6,24,26) 62.6109 -DE/DX = 0.0 ! ! D897 D(11,6,24,26) -62.8989 -DE/DX = 0.0 ! ! D898 D(13,6,24,26) -0.2032 -DE/DX = 0.0 ! ! D899 D(28,6,24,26) 133.9868 -DE/DX = 0.0 ! ! D900 D(31,6,24,26) -134.0958 -DE/DX = 0.0 ! ! D901 D(8,6,25,14) 62.6867 -DE/DX = 0.0 ! ! D902 D(9,6,25,14) -62.6776 -DE/DX = 0.0 ! ! D903 D(13,6,25,14) -0.0047 -DE/DX = 0.0 ! ! D904 D(27,6,25,14) 133.9392 -DE/DX = 0.0 ! ! D905 D(28,6,25,14) -133.9165 -DE/DX = 0.0 ! ! D906 D(3,6,27,29) -62.8197 -DE/DX = 0.0 ! ! D907 D(9,6,27,29) 62.7034 -DE/DX = 0.0 ! ! D908 D(13,6,27,29) -0.0568 -DE/DX = 0.0 ! ! D909 D(25,6,27,29) -133.9323 -DE/DX = 0.0 ! ! D910 D(31,6,27,29) 133.9661 -DE/DX = 0.0 ! ! D911 D(8,6,28,22) -62.659 -DE/DX = 0.0 ! ! D912 D(11,6,28,22) 62.818 -DE/DX = 0.0 ! ! D913 D(13,6,28,22) 0.1121 -DE/DX = 0.0 ! ! D914 D(24,6,28,22) -134.0694 -DE/DX = 0.0 ! ! D915 D(25,6,28,22) 133.9737 -DE/DX = 0.0 ! ! D916 D(3,6,31,33) 62.6078 -DE/DX = 0.0 ! ! D917 D(4,6,31,33) -62.8686 -DE/DX = 0.0 ! ! D918 D(13,6,31,33) -0.1014 -DE/DX = 0.0 ! ! D919 D(24,6,31,33) 133.8107 -DE/DX = 0.0 ! ! D920 D(27,6,31,33) -134.1704 -DE/DX = 0.0 ! ! D921 D(2,7,8,3) -63.4196 -DE/DX = 0.0 ! ! D922 D(2,7,8,6) 0.0632 -DE/DX = 0.0 ! ! D923 D(2,7,8,26) -128.9354 -DE/DX = 0.0 ! ! D924 D(2,7,8,27) 65.4763 -DE/DX = 0.0 ! ! D925 D(5,7,8,3) 0.0114 -DE/DX = 0.0 ! ! D926 D(5,7,8,6) 63.4942 -DE/DX = 0.0 ! ! D927 D(5,7,8,26) -65.5044 -DE/DX = 0.0 ! ! D928 D(5,7,8,27) 128.9073 -DE/DX = 0.0 ! ! D929 D(21,7,8,3) -128.7649 -DE/DX = 0.0 ! ! D930 D(21,7,8,6) -65.2821 -DE/DX = 0.0 ! ! D931 D(21,7,8,26) 165.7193 -DE/DX = 0.0 ! ! D932 D(21,7,8,27) 0.131 -DE/DX = 0.0 ! ! D933 D(30,7,8,3) 65.3469 -DE/DX = 0.0 ! ! D934 D(30,7,8,6) 128.8297 -DE/DX = 0.0 ! ! D935 D(30,7,8,26) -0.1689 -DE/DX = 0.0 ! ! D936 D(30,7,8,27) -165.7573 -DE/DX = 0.0 ! ! D937 D(2,7,12,1) -0.0517 -DE/DX = 0.0 ! ! D938 D(2,7,12,3) 63.4366 -DE/DX = 0.0 ! ! D939 D(2,7,12,17) -65.4666 -DE/DX = 0.0 ! ! D940 D(2,7,12,26) 128.9428 -DE/DX = 0.0 ! ! D941 D(4,7,12,1) -63.4877 -DE/DX = 0.0 ! ! D942 D(4,7,12,3) 0.0006 -DE/DX = 0.0 ! ! D943 D(4,7,12,17) -128.9025 -DE/DX = 0.0 ! ! D944 D(4,7,12,26) 65.5068 -DE/DX = 0.0 ! ! D945 D(20,7,12,1) 65.2851 -DE/DX = 0.0 ! ! D946 D(20,7,12,3) 128.7734 -DE/DX = 0.0 ! ! D947 D(20,7,12,17) -0.1298 -DE/DX = 0.0 ! ! D948 D(20,7,12,26) -165.7204 -DE/DX = 0.0 ! ! D949 D(29,7,12,1) -128.8309 -DE/DX = 0.0 ! ! D950 D(29,7,12,3) -65.3426 -DE/DX = 0.0 ! ! D951 D(29,7,12,17) 165.7543 -DE/DX = 0.0 ! ! D952 D(29,7,12,26) 0.1636 -DE/DX = 0.0 ! ! D953 D(20,7,13,1) -72.1041 -DE/DX = 0.0 ! ! D954 D(20,7,13,3) -144.1084 -DE/DX = 0.0 ! ! D955 D(20,7,13,6) 143.8936 -DE/DX = 0.0 ! ! D956 D(20,7,13,9) 71.8879 -DE/DX = 0.0 ! ! D957 D(20,7,13,10) -0.0913 -DE/DX = 0.0 ! ! D958 D(21,7,13,1) -143.8884 -DE/DX = 0.0 ! ! D959 D(21,7,13,3) 144.1073 -DE/DX = 0.0 ! ! D960 D(21,7,13,6) 72.1093 -DE/DX = 0.0 ! ! D961 D(21,7,13,9) 0.1036 -DE/DX = 0.0 ! ! D962 D(21,7,13,10) -71.8756 -DE/DX = 0.0 ! ! D963 D(29,7,13,1) 143.9961 -DE/DX = 0.0 ! ! D964 D(29,7,13,3) 71.9918 -DE/DX = 0.0 ! ! D965 D(29,7,13,6) -0.0062 -DE/DX = 0.0 ! ! D966 D(29,7,13,9) -72.0118 -DE/DX = 0.0 ! ! D967 D(29,7,13,10) -143.9911 -DE/DX = 0.0 ! ! D968 D(30,7,13,1) 0.0025 -DE/DX = 0.0 ! ! D969 D(30,7,13,3) -72.0018 -DE/DX = 0.0 ! ! D970 D(30,7,13,6) -143.9998 -DE/DX = 0.0 ! ! D971 D(30,7,13,9) 143.9945 -DE/DX = 0.0 ! ! D972 D(30,7,13,10) 72.0153 -DE/DX = 0.0 ! ! D973 D(32,7,13,1) 71.9964 -DE/DX = 0.0 ! ! D974 D(32,7,13,3) -0.008 -DE/DX = 0.0 ! ! D975 D(32,7,13,6) -72.006 -DE/DX = 0.0 ! ! D976 D(32,7,13,9) -144.0116 -DE/DX = 0.0 ! ! D977 D(32,7,13,10) 144.0091 -DE/DX = 0.0 ! ! D978 D(4,7,20,19) 62.838 -DE/DX = 0.0 ! ! D979 D(12,7,20,19) -62.6448 -DE/DX = 0.0 ! ! D980 D(13,7,20,19) 0.1126 -DE/DX = 0.0 ! ! D981 D(29,7,20,19) 133.9752 -DE/DX = 0.0 ! ! D982 D(32,7,20,19) -134.0925 -DE/DX = 0.0 ! ! D983 D(5,7,21,22) -62.8432 -DE/DX = 0.0 ! ! D984 D(8,7,21,22) 62.6437 -DE/DX = 0.0 ! ! D985 D(13,7,21,22) -0.1176 -DE/DX = 0.0 ! ! D986 D(30,7,21,22) -133.9707 -DE/DX = 0.0 ! ! D987 D(32,7,21,22) 134.1024 -DE/DX = 0.0 ! ! D988 D(2,7,29,27) -62.7644 -DE/DX = 0.0 ! ! D989 D(12,7,29,27) 62.6914 -DE/DX = 0.0 ! ! D990 D(13,7,29,27) -0.0297 -DE/DX = 0.0 ! ! D991 D(20,7,29,27) -133.911 -DE/DX = 0.0 ! ! D992 D(30,7,29,27) 133.8762 -DE/DX = 0.0 ! ! D993 D(2,7,30,17) 62.7654 -DE/DX = 0.0 ! ! D994 D(8,7,30,17) -62.6859 -DE/DX = 0.0 ! ! D995 D(13,7,30,17) 0.0337 -DE/DX = 0.0 ! ! D996 D(21,7,30,17) 133.9085 -DE/DX = 0.0 ! ! D997 D(29,7,30,17) -133.8738 -DE/DX = 0.0 ! ! D998 D(4,7,32,26) -62.7853 -DE/DX = 0.0 ! ! D999 D(5,7,32,26) 62.7947 -DE/DX = 0.0 ! ! D1000 D(13,7,32,26) 0.0057 -DE/DX = 0.0 ! ! D1001 D(20,7,32,26) 134.1661 -DE/DX = 0.0 ! ! D1002 D(21,7,32,26) -134.171 -DE/DX = 0.0 ! ! D1003 D(4,8,12,1) 63.3854 -DE/DX = 0.0 ! ! D1004 D(4,8,12,5) -0.0061 -DE/DX = 0.0 ! ! D1005 D(4,8,12,15) 128.8251 -DE/DX = 0.0 ! ! D1006 D(4,8,12,30) -65.4231 -DE/DX = 0.0 ! ! D1007 D(6,8,12,1) -0.0018 -DE/DX = 0.0 ! ! D1008 D(6,8,12,5) -63.3933 -DE/DX = 0.0 ! ! D1009 D(6,8,12,15) 65.4378 -DE/DX = 0.0 ! ! D1010 D(6,8,12,30) -128.8104 -DE/DX = 0.0 ! ! D1011 D(24,8,12,1) -65.4398 -DE/DX = 0.0 ! ! D1012 D(24,8,12,5) -128.8312 -DE/DX = 0.0 ! ! D1013 D(24,8,12,15) -0.0001 -DE/DX = 0.0 ! ! D1014 D(24,8,12,30) 165.7517 -DE/DX = 0.0 ! ! D1015 D(29,8,12,1) 128.8084 -DE/DX = 0.0 ! ! D1016 D(29,8,12,5) 65.4169 -DE/DX = 0.0 ! ! D1017 D(29,8,12,15) -165.7519 -DE/DX = 0.0 ! ! D1018 D(29,8,12,30) -0.0001 -DE/DX = 0.0 ! ! D1019 D(1,12,27,28) 30.7711 -DE/DX = 0.0 ! ! D1020 D(5,12,27,28) -30.7209 -DE/DX = 0.0 ! ! D1021 D(15,12,27,28) 94.0497 -DE/DX = 0.0 ! ! D1022 D(30,12,27,28) -93.9652 -DE/DX = 0.0 ! ! D1023 D(24,8,13,1) 72.0332 -DE/DX = 0.0 ! ! D1024 D(24,8,13,2) -144.0361 -DE/DX = 0.0 ! ! D1025 D(24,8,13,5) 143.936 -DE/DX = 0.0 ! ! D1026 D(24,8,13,9) -72.0295 -DE/DX = 0.0 ! ! D1027 D(24,8,13,11) -0.0191 -DE/DX = 0.0 ! ! D1028 D(26,8,13,1) -0.0317 -DE/DX = 0.0 ! ! D1029 D(26,8,13,2) 143.899 -DE/DX = 0.0 ! ! D1030 D(26,8,13,5) 71.8711 -DE/DX = 0.0 ! ! D1031 D(26,8,13,9) -144.0944 -DE/DX = 0.0 ! ! D1032 D(26,8,13,11) -72.084 -DE/DX = 0.0 ! ! D1033 D(27,8,13,1) 144.0549 -DE/DX = 0.0 ! ! D1034 D(27,8,13,2) -72.0144 -DE/DX = 0.0 ! ! D1035 D(27,8,13,5) -144.0423 -DE/DX = 0.0 ! ! D1036 D(27,8,13,9) -0.0079 -DE/DX = 0.0 ! ! D1037 D(27,8,13,11) 72.0026 -DE/DX = 0.0 ! ! D1038 D(29,8,13,1) -144.0066 -DE/DX = 0.0 ! ! D1039 D(29,8,13,2) -0.0758 -DE/DX = 0.0 ! ! D1040 D(29,8,13,5) -72.1038 -DE/DX = 0.0 ! ! D1041 D(29,8,13,9) 71.9307 -DE/DX = 0.0 ! ! D1042 D(29,8,13,11) 143.9411 -DE/DX = 0.0 ! ! D1043 D(32,8,13,1) -72.029 -DE/DX = 0.0 ! ! D1044 D(32,8,13,2) 71.9017 -DE/DX = 0.0 ! ! D1045 D(32,8,13,5) -0.1262 -DE/DX = 0.0 ! ! D1046 D(32,8,13,9) 143.9083 -DE/DX = 0.0 ! ! D1047 D(32,8,13,11) -144.0813 -DE/DX = 0.0 ! ! D1048 D(4,8,24,25) -62.8131 -DE/DX = 0.0 ! ! D1049 D(12,8,24,25) 62.7118 -DE/DX = 0.0 ! ! D1050 D(13,8,24,25) -0.0529 -DE/DX = 0.0 ! ! D1051 D(29,8,24,25) -134.0458 -DE/DX = 0.0 ! ! D1052 D(32,8,24,25) 134.045 -DE/DX = 0.0 ! ! D1053 D(6,8,26,15) -62.6693 -DE/DX = 0.0 ! ! D1054 D(7,8,26,15) 62.9364 -DE/DX = 0.0 ! ! D1055 D(13,8,26,15) 0.1621 -DE/DX = 0.0 ! ! D1056 D(27,8,26,15) -134.0221 -DE/DX = 0.0 ! ! D1057 D(29,8,26,15) 134.1997