Entering Link 1 = C:\G09W\l1.exe PID= 8728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %mem=200MW ------------------------------------- # opt b3lyp/lanl2dz direct optcyc=100 ------------------------------------- 1/6=100,14=-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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- CdSe26 OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cd Se 1 B1 Cd 2 B2 1 A1 Cd 2 B3 1 A2 3 D1 0 Se 1 B4 2 A3 3 D2 0 Se 1 B5 5 A4 2 D3 0 Cd 5 B6 1 A5 2 D4 0 Cd 6 B7 1 A6 5 D5 0 Se 3 B8 2 A7 1 D6 0 Se 8 B9 6 A8 1 D7 0 Cd 10 B10 8 A9 6 D8 0 Se 8 B11 6 A10 1 D9 0 Cd 12 B12 8 A11 6 D10 0 Se 8 B13 6 A12 1 D11 0 Se 11 B14 10 A13 8 D12 0 Cd 10 B15 8 A14 6 D13 0 Cd 15 B16 11 A15 10 D14 0 Se 17 B17 15 A16 11 D15 0 Se 13 B18 12 A17 8 D16 0 Cd 19 B19 13 A18 12 D17 0 Cd 14 B20 8 A19 6 D18 0 Se 16 B21 10 A20 8 D19 0 Cd 22 B22 16 A21 10 D20 0 Se 21 B23 14 A22 8 D21 0 Cd 6 B24 1 A23 5 D22 0 Se 23 B25 22 A24 16 D23 0 Cd 2 B26 1 A25 5 D24 0 Se 27 B27 2 A26 1 D25 0 Cd 28 B28 27 A27 2 D26 0 Cd 28 B29 27 A28 2 D27 0 Se 3 B30 2 A29 1 D28 0 Se 4 B31 2 A30 1 D29 0 Cd 31 B32 3 A31 2 D30 0 Cd 32 B33 4 A32 2 D31 0 Se 29 B34 28 A33 27 D32 0 Se 34 B35 32 A34 4 D33 0 Cd 36 B36 34 A35 32 D34 0 Se 11 B37 10 A36 8 D35 0 Cd 38 B38 11 A37 10 D36 0 Se 16 B39 10 A38 8 D37 0 Se 37 B40 36 A39 34 D38 0 Cd 36 B41 34 A40 32 D39 0 Cd 41 B42 37 A41 36 D40 0 Se 43 B43 41 A42 37 D41 0 Se 17 B44 15 A43 11 D42 0 Cd 45 B45 17 A44 15 D43 0 Cd 40 B46 16 A45 10 D44 0 Se 42 B47 36 A46 34 D45 0 Cd 48 B48 42 A47 36 D46 0 Se 23 B49 22 A48 16 D47 0 Cd 32 B50 4 A49 2 D48 0 Se 49 B51 48 A50 42 D49 0 Variables: B1 2. B2 2. B3 2. B4 2. B5 2. B6 2. B7 2. B8 2. B9 2. B10 2. B11 2. B12 2. B13 2. B14 2. B15 2. B16 2. B17 2. B18 2. B19 2. B20 2. B21 2. B22 2. B23 2. B24 2. B25 2. B26 3. B27 2. B28 2. B29 2. B30 2. B31 2. B32 2. B33 2. B34 2. B35 2. B36 2. B37 2. B38 2. B39 2. B40 2. B41 2. B42 2. B43 2. B44 2. B45 2. B46 2. B47 2. B48 2. B49 2. B50 2. B51 2. A1 108. A2 108. A3 108. A4 110. A5 110. A6 110. A7 110. A8 108. A9 110. A10 111. A11 109. A12 110. A13 109. A14 109. A15 110. A16 110. A17 111. A18 111. A19 111. A20 111. A21 110. A22 111. A23 110. A24 111. A25 178. A26 178. A27 108. A28 108. A29 105. A30 109. A31 108. A32 107. A33 110. A34 108. A35 110. A36 109. A37 110. A38 109. A39 109. A40 109. A41 110. A42 110. A43 112. A44 107. A45 109. A46 112. A47 110. A48 110. A49 112. A50 111. D1 120. D2 0. D3 118. D4 -61. D5 -56. D6 63. D7 -63. D8 121. D9 56. D10 -179. D11 180. D12 63. D13 -119. D14 58. D15 -65. D16 -57. D17 56. D18 56. D19 62. D20 58. D21 -57. D22 -179. D23 -56. D24 -176. D25 -180. D26 -4. D27 116. D28 -180. D29 177. D30 -120. D31 119. D32 63. D33 -178. D34 121. D35 180. D36 -119. D37 179. D38 63. D39 -119. D40 58. D41 -65. D42 65. D43 -121. D44 -121. D45 62. D46 58. D47 64. D48 -119. D49 -56. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 estimate D2E/DX2 ! ! R2 R(1,3) 3.2361 estimate D2E/DX2 ! ! R3 R(1,4) 3.2361 estimate D2E/DX2 ! ! R4 R(1,5) 2.0 estimate D2E/DX2 ! ! R5 R(1,6) 2.0 estimate D2E/DX2 ! ! R6 R(1,7) 3.2766 estimate D2E/DX2 ! ! R7 R(1,8) 3.2766 estimate D2E/DX2 ! ! R8 R(1,25) 3.2766 estimate D2E/DX2 ! ! R9 R(2,3) 2.0 estimate D2E/DX2 ! ! R10 R(2,4) 2.0 estimate D2E/DX2 ! ! R11 R(2,27) 3.0 estimate D2E/DX2 ! ! R12 R(3,4) 3.2946 estimate D2E/DX2 ! ! R13 R(3,7) 3.1987 estimate D2E/DX2 ! ! R14 R(3,9) 2.0 estimate D2E/DX2 ! ! R15 R(3,11) 3.2598 estimate D2E/DX2 ! ! R16 R(3,27) 3.1131 estimate D2E/DX2 ! ! R17 R(3,31) 2.0 estimate D2E/DX2 ! ! R18 R(3,33) 3.2361 estimate D2E/DX2 ! ! R19 R(4,8) 3.2487 estimate D2E/DX2 ! ! R20 R(4,10) 2.0109 estimate D2E/DX2 ! ! R21 R(4,11) 3.2763 estimate D2E/DX2 ! ! R22 R(4,16) 3.2986 estimate D2E/DX2 ! ! R23 R(4,23) 3.2982 estimate D2E/DX2 ! ! R24 R(4,25) 3.2002 estimate D2E/DX2 ! ! R25 R(4,26) 1.9602 estimate D2E/DX2 ! ! R26 R(4,27) 3.0198 estimate D2E/DX2 ! ! R27 R(4,32) 2.0 estimate D2E/DX2 ! ! R28 R(4,34) 3.2154 estimate D2E/DX2 ! ! R29 R(4,51) 3.3162 estimate D2E/DX2 ! ! R30 R(5,7) 2.0 estimate D2E/DX2 ! ! R31 R(6,8) 2.0 estimate D2E/DX2 ! ! R32 R(6,25) 2.0 estimate D2E/DX2 ! ! R33 R(7,8) 3.2075 estimate D2E/DX2 ! ! R34 R(7,9) 1.9811 estimate D2E/DX2 ! ! R35 R(7,11) 3.2678 estimate D2E/DX2 ! ! R36 R(7,12) 1.9048 estimate D2E/DX2 ! ! R37 R(7,13) 3.2023 estimate D2E/DX2 ! ! R38 R(8,10) 2.0 estimate D2E/DX2 ! ! R39 R(8,11) 3.2766 estimate D2E/DX2 ! ! R40 R(8,12) 2.0 estimate D2E/DX2 ! ! R41 R(8,13) 3.2565 estimate D2E/DX2 ! ! R42 R(8,14) 2.0 estimate D2E/DX2 ! ! R43 R(8,16) 3.2565 estimate D2E/DX2 ! ! R44 R(8,20) 3.2496 estimate D2E/DX2 ! ! R45 R(8,21) 3.2965 estimate D2E/DX2 ! ! R46 R(8,25) 3.3033 estimate D2E/DX2 ! ! R47 R(9,11) 1.9598 estimate D2E/DX2 ! ! R48 R(10,11) 2.0 estimate D2E/DX2 ! ! R49 R(10,16) 2.0 estimate D2E/DX2 ! ! R50 R(11,13) 3.2432 estimate D2E/DX2 ! ! R51 R(11,15) 2.0 estimate D2E/DX2 ! ! R52 R(11,16) 3.2655 estimate D2E/DX2 ! ! R53 R(11,17) 3.2766 estimate D2E/DX2 ! ! R54 R(11,33) 3.1341 estimate D2E/DX2 ! ! R55 R(11,34) 3.2223 estimate D2E/DX2 ! ! R56 R(11,38) 2.0 estimate D2E/DX2 ! ! R57 R(11,39) 3.2766 estimate D2E/DX2 ! ! R58 R(12,13) 2.0 estimate D2E/DX2 ! ! R59 R(13,15) 2.0637 estimate D2E/DX2 ! ! R60 R(13,17) 3.3663 estimate D2E/DX2 ! ! R61 R(13,19) 2.0 estimate D2E/DX2 ! ! R62 R(13,20) 3.2965 estimate D2E/DX2 ! ! R63 R(14,20) 1.9558 estimate D2E/DX2 ! ! R64 R(14,21) 2.0 estimate D2E/DX2 ! ! R65 R(15,17) 2.0 estimate D2E/DX2 ! ! R66 R(16,17) 3.1764 estimate D2E/DX2 ! ! R67 R(16,18) 2.0654 estimate D2E/DX2 ! ! R68 R(16,20) 3.2057 estimate D2E/DX2 ! ! R69 R(16,21) 3.2382 estimate D2E/DX2 ! ! R70 R(16,22) 2.0 estimate D2E/DX2 ! ! R71 R(16,23) 3.2766 estimate D2E/DX2 ! ! R72 R(16,34) 3.2476 estimate D2E/DX2 ! ! R73 R(16,40) 2.0 estimate D2E/DX2 ! ! R74 R(16,46) 3.324 estimate D2E/DX2 ! ! R75 R(16,47) 3.2565 estimate D2E/DX2 ! ! R76 R(17,18) 2.0 estimate D2E/DX2 ! ! R77 R(17,20) 3.2879 estimate D2E/DX2 ! ! R78 R(17,39) 3.2256 estimate D2E/DX2 ! ! R79 R(17,45) 2.0 estimate D2E/DX2 ! ! R80 R(17,46) 3.2154 estimate D2E/DX2 ! ! R81 R(18,20) 1.8959 estimate D2E/DX2 ! ! R82 R(19,20) 2.0 estimate D2E/DX2 ! ! R83 R(20,21) 3.247 estimate D2E/DX2 ! ! R84 R(21,22) 2.0165 estimate D2E/DX2 ! ! R85 R(21,23) 3.2736 estimate D2E/DX2 ! ! R86 R(21,24) 2.0 estimate D2E/DX2 ! ! R87 R(21,25) 3.2919 estimate D2E/DX2 ! ! R88 R(22,23) 2.0 estimate D2E/DX2 ! ! R89 R(23,25) 3.268 estimate D2E/DX2 ! ! R90 R(23,26) 2.0 estimate D2E/DX2 ! ! R91 R(23,47) 3.1755 estimate D2E/DX2 ! ! R92 R(23,50) 2.0 estimate D2E/DX2 ! ! R93 R(23,51) 3.2537 estimate D2E/DX2 ! ! R94 R(24,25) 2.0248 estimate D2E/DX2 ! ! R95 R(25,26) 2.0608 estimate D2E/DX2 ! ! R96 R(27,28) 2.0 estimate D2E/DX2 ! ! R97 R(27,29) 3.2361 estimate D2E/DX2 ! ! R98 R(27,30) 3.2361 estimate D2E/DX2 ! ! R99 R(27,31) 1.9401 estimate D2E/DX2 ! ! R100 R(27,32) 1.9303 estimate D2E/DX2 ! ! R101 R(27,33) 3.2813 estimate D2E/DX2 ! ! R102 R(27,34) 3.2643 estimate D2E/DX2 ! ! R103 R(27,51) 3.2853 estimate D2E/DX2 ! ! R104 R(28,29) 2.0 estimate D2E/DX2 ! ! R105 R(28,30) 2.0 estimate D2E/DX2 ! ! R106 R(29,30) 3.2946 estimate D2E/DX2 ! ! R107 R(29,31) 3.0009 estimate D2E/DX2 ! ! R108 R(29,33) 3.0044 estimate D2E/DX2 ! ! R109 R(29,35) 2.0 estimate D2E/DX2 ! ! R110 R(29,37) 3.2303 estimate D2E/DX2 ! ! R111 R(30,32) 3.001 estimate D2E/DX2 ! ! R112 R(30,34) 3.0102 estimate D2E/DX2 ! ! R113 R(30,36) 1.8795 estimate D2E/DX2 ! ! R114 R(30,37) 3.2457 estimate D2E/DX2 ! ! R115 R(30,42) 3.2321 estimate D2E/DX2 ! ! R116 R(30,49) 3.3229 estimate D2E/DX2 ! ! R117 R(30,51) 3.0147 estimate D2E/DX2 ! ! R118 R(30,52) 1.97 estimate D2E/DX2 ! ! R119 R(31,33) 2.0 estimate D2E/DX2 ! ! R120 R(32,34) 2.0 estimate D2E/DX2 ! ! R121 R(32,51) 2.0 estimate D2E/DX2 ! ! R122 R(33,34) 3.2149 estimate D2E/DX2 ! ! R123 R(33,35) 1.734 estimate D2E/DX2 ! ! R124 R(33,37) 3.2528 estimate D2E/DX2 ! ! R125 R(33,38) 1.9342 estimate D2E/DX2 ! ! R126 R(33,39) 3.2581 estimate D2E/DX2 ! ! R127 R(34,36) 2.0 estimate D2E/DX2 ! ! R128 R(34,37) 3.2766 estimate D2E/DX2 ! ! R129 R(34,38) 1.9784 estimate D2E/DX2 ! ! R130 R(34,39) 3.2704 estimate D2E/DX2 ! ! R131 R(34,40) 2.019 estimate D2E/DX2 ! ! R132 R(34,42) 3.2565 estimate D2E/DX2 ! ! R133 R(34,46) 3.4032 estimate D2E/DX2 ! ! R134 R(34,47) 3.3116 estimate D2E/DX2 ! ! R135 R(34,51) 3.2989 estimate D2E/DX2 ! ! R136 R(35,37) 2.0433 estimate D2E/DX2 ! ! R137 R(36,37) 2.0 estimate D2E/DX2 ! ! R138 R(36,42) 2.0 estimate D2E/DX2 ! ! R139 R(37,39) 3.2156 estimate D2E/DX2 ! ! R140 R(37,41) 2.0 estimate D2E/DX2 ! ! R141 R(37,42) 3.2655 estimate D2E/DX2 ! ! R142 R(37,43) 3.2766 estimate D2E/DX2 ! ! R143 R(38,39) 2.0 estimate D2E/DX2 ! ! R144 R(39,41) 1.9998 estimate D2E/DX2 ! ! R145 R(39,43) 3.2826 estimate D2E/DX2 ! ! R146 R(39,45) 2.0733 estimate D2E/DX2 ! ! R147 R(39,46) 3.3169 estimate D2E/DX2 ! ! R148 R(40,46) 2.0581 estimate D2E/DX2 ! ! R149 R(40,47) 2.0 estimate D2E/DX2 ! ! R150 R(41,43) 2.0 estimate D2E/DX2 ! ! R151 R(42,43) 3.1764 estimate D2E/DX2 ! ! R152 R(42,44) 2.0654 estimate D2E/DX2 ! ! R153 R(42,46) 3.274 estimate D2E/DX2 ! ! R154 R(42,47) 3.2738 estimate D2E/DX2 ! ! R155 R(42,48) 2.0 estimate D2E/DX2 ! ! R156 R(42,49) 3.2766 estimate D2E/DX2 ! ! R157 R(43,44) 2.0 estimate D2E/DX2 ! ! R158 R(43,46) 3.2643 estimate D2E/DX2 ! ! R159 R(44,46) 1.8742 estimate D2E/DX2 ! ! R160 R(45,46) 2.0 estimate D2E/DX2 ! ! R161 R(46,47) 3.2381 estimate D2E/DX2 ! ! R162 R(47,48) 2.1122 estimate D2E/DX2 ! ! R163 R(47,49) 3.4085 estimate D2E/DX2 ! ! R164 R(47,50) 1.9862 estimate D2E/DX2 ! ! R165 R(47,51) 3.3976 estimate D2E/DX2 ! ! R166 R(48,49) 2.0 estimate D2E/DX2 ! ! R167 R(49,51) 3.3056 estimate D2E/DX2 ! ! R168 R(49,52) 2.0 estimate D2E/DX2 ! ! R169 R(50,51) 2.0872 estimate D2E/DX2 ! ! R170 R(51,52) 2.0651 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.293 estimate D2E/DX2 ! ! A3 A(2,1,7) 89.3506 estimate D2E/DX2 ! ! A4 A(2,1,8) 89.9956 estimate D2E/DX2 ! ! A5 A(2,1,25) 89.6906 estimate D2E/DX2 ! ! A6 A(3,1,5) 72.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.6856 estimate D2E/DX2 ! ! A8 A(3,1,8) 89.2438 estimate D2E/DX2 ! ! A9 A(3,1,25) 120.0538 estimate D2E/DX2 ! ! A10 A(4,1,5) 121.9723 estimate D2E/DX2 ! ! A11 A(4,1,6) 72.2973 estimate D2E/DX2 ! ! A12 A(4,1,7) 89.4088 estimate D2E/DX2 ! ! A13 A(5,1,6) 110.0 estimate D2E/DX2 ! ! A14 A(5,1,8) 88.7835 estimate D2E/DX2 ! ! A15 A(5,1,25) 144.9918 estimate D2E/DX2 ! ! A16 A(6,1,7) 89.233 estimate D2E/DX2 ! ! A17 A(7,1,25) 119.1395 estimate D2E/DX2 ! ! A18 A(1,3,9) 91.4867 estimate D2E/DX2 ! ! A19 A(1,3,11) 91.4328 estimate D2E/DX2 ! ! A20 A(1,3,27) 103.8677 estimate D2E/DX2 ! ! A21 A(1,3,31) 141.0 estimate D2E/DX2 ! ! A22 A(1,3,33) 144.4567 estimate D2E/DX2 ! ! A23 A(2,3,7) 91.5936 estimate D2E/DX2 ! ! A24 A(2,3,9) 110.0 estimate D2E/DX2 ! ! A25 A(2,3,11) 90.5207 estimate D2E/DX2 ! ! A26 A(2,3,31) 105.0 estimate D2E/DX2 ! ! A27 A(2,3,33) 119.5556 estimate D2E/DX2 ! ! A28 A(4,3,7) 89.7379 estimate D2E/DX2 ! ! A29 A(4,3,9) 88.6955 estimate D2E/DX2 ! ! A30 A(4,3,31) 87.4022 estimate D2E/DX2 ! ! A31 A(4,3,33) 87.8786 estimate D2E/DX2 ! ! A32 A(7,3,27) 143.6989 estimate D2E/DX2 ! ! A33 A(7,3,31) 145.185 estimate D2E/DX2 ! ! A34 A(7,3,33) 109.2388 estimate D2E/DX2 ! ! A35 A(9,3,27) 121.7352 estimate D2E/DX2 ! ! A36 A(9,3,31) 108.878 estimate D2E/DX2 ! ! A37 A(9,3,33) 72.9034 estimate D2E/DX2 ! ! A38 A(11,3,27) 88.7366 estimate D2E/DX2 ! ! A39 A(11,3,31) 88.2029 estimate D2E/DX2 ! ! A40 A(1,4,10) 91.2859 estimate D2E/DX2 ! ! A41 A(1,4,11) 91.1334 estimate D2E/DX2 ! ! A42 A(1,4,16) 120.3456 estimate D2E/DX2 ! ! A43 A(1,4,23) 121.5604 estimate D2E/DX2 ! ! A44 A(1,4,26) 94.069 estimate D2E/DX2 ! ! A45 A(1,4,27) 106.0421 estimate D2E/DX2 ! ! A46 A(1,4,32) 144.924 estimate D2E/DX2 ! ! A47 A(1,4,34) 147.0719 estimate D2E/DX2 ! ! A48 A(1,4,51) 144.9848 estimate D2E/DX2 ! ! A49 A(2,4,8) 90.7988 estimate D2E/DX2 ! ! A50 A(2,4,10) 110.1043 estimate D2E/DX2 ! ! A51 A(2,4,11) 90.0454 estimate D2E/DX2 ! ! A52 A(2,4,16) 144.6672 estimate D2E/DX2 ! ! A53 A(2,4,23) 146.9248 estimate D2E/DX2 ! ! A54 A(2,4,25) 91.8997 estimate D2E/DX2 ! ! A55 A(2,4,26) 112.9613 estimate D2E/DX2 ! ! A56 A(2,4,32) 109.0 estimate D2E/DX2 ! ! A57 A(2,4,34) 122.3015 estimate D2E/DX2 ! ! A58 A(2,4,51) 121.7518 estimate D2E/DX2 ! ! A59 A(3,4,8) 88.716 estimate D2E/DX2 ! ! A60 A(3,4,10) 89.0467 estimate D2E/DX2 ! ! A61 A(3,4,16) 119.0097 estimate D2E/DX2 ! ! A62 A(3,4,25) 120.5998 estimate D2E/DX2 ! ! A63 A(3,4,26) 147.4966 estimate D2E/DX2 ! ! A64 A(3,4,32) 92.3041 estimate D2E/DX2 ! ! A65 A(3,4,34) 90.7149 estimate D2E/DX2 ! ! A66 A(3,4,51) 121.1171 estimate D2E/DX2 ! ! A67 A(8,4,23) 90.8504 estimate D2E/DX2 ! ! A68 A(8,4,26) 94.0226 estimate D2E/DX2 ! ! A69 A(8,4,27) 145.2216 estimate D2E/DX2 ! ! A70 A(8,4,32) 145.6554 estimate D2E/DX2 ! ! A71 A(8,4,34) 109.1834 estimate D2E/DX2 ! ! A72 A(8,4,51) 146.8671 estimate D2E/DX2 ! ! A73 A(10,4,23) 89.7517 estimate D2E/DX2 ! ! A74 A(10,4,25) 91.6511 estimate D2E/DX2 ! ! A75 A(10,4,26) 111.6205 estimate D2E/DX2 ! ! A76 A(10,4,27) 123.4895 estimate D2E/DX2 ! ! A77 A(10,4,32) 109.8734 estimate D2E/DX2 ! ! A78 A(10,4,34) 73.3886 estimate D2E/DX2 ! ! A79 A(10,4,51) 123.1545 estimate D2E/DX2 ! ! A80 A(11,4,23) 119.0706 estimate D2E/DX2 ! ! A81 A(11,4,25) 121.89 estimate D2E/DX2 ! ! A82 A(11,4,26) 146.5256 estimate D2E/DX2 ! ! A83 A(11,4,27) 90.0472 estimate D2E/DX2 ! ! A84 A(11,4,32) 91.0576 estimate D2E/DX2 ! ! A85 A(11,4,51) 120.1547 estimate D2E/DX2 ! ! A86 A(16,4,25) 90.1596 estimate D2E/DX2 ! ! A87 A(16,4,26) 89.7154 estimate D2E/DX2 ! ! A88 A(16,4,27) 122.7979 estimate D2E/DX2 ! ! A89 A(16,4,32) 90.4887 estimate D2E/DX2 ! ! A90 A(16,4,51) 90.9799 estimate D2E/DX2 ! ! A91 A(23,4,27) 121.189 estimate D2E/DX2 ! ! A92 A(23,4,32) 87.2344 estimate D2E/DX2 ! ! A93 A(23,4,34) 88.0548 estimate D2E/DX2 ! ! A94 A(25,4,27) 143.9547 estimate D2E/DX2 ! ! A95 A(25,4,32) 141.3835 estimate D2E/DX2 ! ! A96 A(25,4,34) 145.4799 estimate D2E/DX2 ! ! A97 A(25,4,51) 107.3836 estimate D2E/DX2 ! ! A98 A(26,4,27) 119.9007 estimate D2E/DX2 ! ! A99 A(26,4,32) 103.0237 estimate D2E/DX2 ! ! A100 A(26,4,34) 118.5439 estimate D2E/DX2 ! ! A101 A(26,4,51) 69.0311 estimate D2E/DX2 ! ! A102 A(1,7,9) 90.6483 estimate D2E/DX2 ! ! A103 A(1,7,11) 90.565 estimate D2E/DX2 ! ! A104 A(1,7,12) 91.3529 estimate D2E/DX2 ! ! A105 A(1,7,13) 121.7552 estimate D2E/DX2 ! ! A106 A(3,7,5) 72.912 estimate D2E/DX2 ! ! A107 A(3,7,8) 91.1408 estimate D2E/DX2 ! ! A108 A(3,7,12) 124.4486 estimate D2E/DX2 ! ! A109 A(3,7,13) 120.6721 estimate D2E/DX2 ! ! A110 A(5,7,8) 90.7584 estimate D2E/DX2 ! ! A111 A(5,7,9) 109.6393 estimate D2E/DX2 ! ! A112 A(5,7,11) 122.8047 estimate D2E/DX2 ! ! A113 A(5,7,12) 111.2046 estimate D2E/DX2 ! ! A114 A(5,7,13) 147.0944 estimate D2E/DX2 ! ! A115 A(8,7,9) 89.76 estimate D2E/DX2 ! ! A116 A(9,7,12) 108.579 estimate D2E/DX2 ! ! A117 A(9,7,13) 88.2854 estimate D2E/DX2 ! ! A118 A(11,7,12) 74.8161 estimate D2E/DX2 ! ! A119 A(1,8,10) 90.3139 estimate D2E/DX2 ! ! A120 A(1,8,11) 90.4091 estimate D2E/DX2 ! ! A121 A(1,8,12) 89.6632 estimate D2E/DX2 ! ! A122 A(1,8,13) 120.0764 estimate D2E/DX2 ! ! A123 A(1,8,14) 145.0 estimate D2E/DX2 ! ! A124 A(1,8,16) 120.3983 estimate D2E/DX2 ! ! A125 A(1,8,21) 119.5653 estimate D2E/DX2 ! ! A126 A(4,8,6) 71.9892 estimate D2E/DX2 ! ! A127 A(4,8,7) 90.4052 estimate D2E/DX2 ! ! A128 A(4,8,12) 121.9785 estimate D2E/DX2 ! ! A129 A(4,8,13) 119.7963 estimate D2E/DX2 ! ! A130 A(4,8,14) 121.5535 estimate D2E/DX2 ! ! A131 A(4,8,20) 119.9745 estimate D2E/DX2 ! ! A132 A(4,8,21) 89.5731 estimate D2E/DX2 ! ! A133 A(6,8,7) 91.2176 estimate D2E/DX2 ! ! A134 A(6,8,10) 108.0 estimate D2E/DX2 ! ! A135 A(6,8,11) 122.282 estimate D2E/DX2 ! ! A136 A(6,8,12) 111.0 estimate D2E/DX2 ! ! A137 A(6,8,13) 146.4914 estimate D2E/DX2 ! ! A138 A(6,8,14) 110.0 estimate D2E/DX2 ! ! A139 A(6,8,16) 121.2871 estimate D2E/DX2 ! ! A140 A(6,8,20) 144.3113 estimate D2E/DX2 ! ! A141 A(6,8,21) 89.0969 estimate D2E/DX2 ! ! A142 A(7,8,10) 90.4655 estimate D2E/DX2 ! ! A143 A(7,8,14) 145.3989 estimate D2E/DX2 ! ! A144 A(7,8,16) 120.4841 estimate D2E/DX2 ! ! A145 A(7,8,20) 120.2703 estimate D2E/DX2 ! ! A146 A(7,8,25) 120.4163 estimate D2E/DX2 ! ! A147 A(10,8,12) 108.6457 estimate D2E/DX2 ! ! A148 A(10,8,13) 89.3361 estimate D2E/DX2 ! ! A149 A(10,8,14) 107.4601 estimate D2E/DX2 ! ! A150 A(10,8,20) 89.4321 estimate D2E/DX2 ! ! A151 A(10,8,21) 89.3184 estimate D2E/DX2 ! ! A152 A(10,8,25) 88.89 estimate D2E/DX2 ! ! A153 A(11,8,12) 73.647 estimate D2E/DX2 ! ! A154 A(11,8,14) 121.4926 estimate D2E/DX2 ! ! A155 A(11,8,20) 89.9359 estimate D2E/DX2 ! ! A156 A(11,8,21) 119.1965 estimate D2E/DX2 ! ! A157 A(11,8,25) 118.7297 estimate D2E/DX2 ! ! A158 A(12,8,14) 111.5923 estimate D2E/DX2 ! ! A159 A(12,8,16) 122.6608 estimate D2E/DX2 ! ! A160 A(12,8,20) 91.3317 estimate D2E/DX2 ! ! A161 A(12,8,21) 146.0913 estimate D2E/DX2 ! ! A162 A(12,8,25) 145.3026 estimate D2E/DX2 ! ! A163 A(13,8,14) 90.7311 estimate D2E/DX2 ! ! A164 A(13,8,16) 89.5699 estimate D2E/DX2 ! ! A165 A(13,8,21) 120.3475 estimate D2E/DX2 ! ! A166 A(14,8,16) 71.9608 estimate D2E/DX2 ! ! A167 A(14,8,25) 90.0 estimate D2E/DX2 ! ! A168 A(16,8,25) 89.107 estimate D2E/DX2 ! ! A169 A(20,8,25) 119.2989 estimate D2E/DX2 ! ! A170 A(3,11,8) 88.8366 estimate D2E/DX2 ! ! A171 A(3,11,10) 90.2259 estimate D2E/DX2 ! ! A172 A(3,11,13) 117.5917 estimate D2E/DX2 ! ! A173 A(3,11,15) 145.3712 estimate D2E/DX2 ! ! A174 A(3,11,16) 121.0686 estimate D2E/DX2 ! ! A175 A(3,11,34) 91.2234 estimate D2E/DX2 ! ! A176 A(3,11,38) 92.1498 estimate D2E/DX2 ! ! A177 A(3,11,39) 121.8172 estimate D2E/DX2 ! ! A178 A(4,11,7) 88.8682 estimate D2E/DX2 ! ! A179 A(4,11,9) 89.9077 estimate D2E/DX2 ! ! A180 A(4,11,13) 119.3627 estimate D2E/DX2 ! ! A181 A(4,11,15) 144.3137 estimate D2E/DX2 ! ! A182 A(4,11,17) 118.6417 estimate D2E/DX2 ! ! A183 A(4,11,33) 89.9452 estimate D2E/DX2 ! ! A184 A(4,11,38) 90.1258 estimate D2E/DX2 ! ! A185 A(4,11,39) 119.7228 estimate D2E/DX2 ! ! A186 A(7,11,10) 88.7462 estimate D2E/DX2 ! ! A187 A(7,11,15) 92.2774 estimate D2E/DX2 ! ! A188 A(7,11,16) 118.3945 estimate D2E/DX2 ! ! A189 A(7,11,17) 121.0436 estimate D2E/DX2 ! ! A190 A(7,11,33) 110.057 estimate D2E/DX2 ! ! A191 A(7,11,34) 145.3015 estimate D2E/DX2 ! ! A192 A(7,11,38) 146.5199 estimate D2E/DX2 ! ! A193 A(7,11,39) 148.516 estimate D2E/DX2 ! ! A194 A(8,11,9) 88.1389 estimate D2E/DX2 ! ! A195 A(8,11,15) 91.1734 estimate D2E/DX2 ! ! A196 A(8,11,17) 90.2396 estimate D2E/DX2 ! ! A197 A(8,11,33) 145.7221 estimate D2E/DX2 ! ! A198 A(8,11,34) 108.3244 estimate D2E/DX2 ! ! A199 A(8,11,38) 144.0 estimate D2E/DX2 ! ! A200 A(8,11,39) 145.7059 estimate D2E/DX2 ! ! A201 A(9,11,10) 108.5939 estimate D2E/DX2 ! ! A202 A(9,11,13) 87.4806 estimate D2E/DX2 ! ! A203 A(9,11,15) 110.3876 estimate D2E/DX2 ! ! A204 A(9,11,16) 143.8003 estimate D2E/DX2 ! ! A205 A(9,11,17) 145.3226 estimate D2E/DX2 ! ! A206 A(9,11,33) 75.8815 estimate D2E/DX2 ! ! A207 A(9,11,34) 124.5148 estimate D2E/DX2 ! ! A208 A(9,11,38) 112.352 estimate D2E/DX2 ! ! A209 A(9,11,39) 125.5534 estimate D2E/DX2 ! ! A210 A(10,11,13) 89.7147 estimate D2E/DX2 ! ! A211 A(10,11,15) 109.0 estimate D2E/DX2 ! ! A212 A(10,11,17) 88.8139 estimate D2E/DX2 ! ! A213 A(10,11,33) 122.9904 estimate D2E/DX2 ! ! A214 A(10,11,34) 73.331 estimate D2E/DX2 ! ! A215 A(10,11,38) 109.0 estimate D2E/DX2 ! ! A216 A(10,11,39) 121.9795 estimate D2E/DX2 ! ! A217 A(13,11,16) 89.6442 estimate D2E/DX2 ! ! A218 A(13,11,33) 146.4751 estimate D2E/DX2 ! ! A219 A(13,11,34) 146.9336 estimate D2E/DX2 ! ! A220 A(13,11,38) 145.1777 estimate D2E/DX2 ! ! A221 A(13,11,39) 110.1777 estimate D2E/DX2 ! ! A222 A(15,11,16) 88.0638 estimate D2E/DX2 ! ! A223 A(15,11,33) 122.6934 estimate D2E/DX2 ! ! A224 A(15,11,34) 121.3732 estimate D2E/DX2 ! ! A225 A(15,11,38) 107.4501 estimate D2E/DX2 ! ! A226 A(15,11,39) 72.4553 estimate D2E/DX2 ! ! A227 A(16,11,33) 120.8152 estimate D2E/DX2 ! ! A228 A(16,11,38) 89.7122 estimate D2E/DX2 ! ! A229 A(16,11,39) 89.1328 estimate D2E/DX2 ! ! A230 A(17,11,33) 120.0083 estimate D2E/DX2 ! ! A231 A(17,11,34) 88.7304 estimate D2E/DX2 ! ! A232 A(17,11,38) 88.3895 estimate D2E/DX2 ! ! A233 A(7,13,15) 92.966 estimate D2E/DX2 ! ! A234 A(7,13,17) 120.2779 estimate D2E/DX2 ! ! A235 A(7,13,19) 144.9196 estimate D2E/DX2 ! ! A236 A(7,13,20) 118.997 estimate D2E/DX2 ! ! A237 A(8,13,15) 90.6012 estimate D2E/DX2 ! ! A238 A(8,13,17) 89.0207 estimate D2E/DX2 ! ! A239 A(8,13,19) 89.7987 estimate D2E/DX2 ! ! A240 A(11,13,12) 74.4751 estimate D2E/DX2 ! ! A241 A(11,13,19) 120.9332 estimate D2E/DX2 ! ! A242 A(11,13,20) 89.6982 estimate D2E/DX2 ! ! A243 A(12,13,15) 110.8203 estimate D2E/DX2 ! ! A244 A(12,13,17) 122.1457 estimate D2E/DX2 ! ! A245 A(12,13,19) 111.0 estimate D2E/DX2 ! ! A246 A(12,13,20) 89.9798 estimate D2E/DX2 ! ! A247 A(15,13,19) 104.8505 estimate D2E/DX2 ! ! A248 A(15,13,20) 88.2099 estimate D2E/DX2 ! ! A249 A(17,13,19) 71.4211 estimate D2E/DX2 ! ! A250 A(4,16,17) 120.995 estimate D2E/DX2 ! ! A251 A(4,16,18) 145.4253 estimate D2E/DX2 ! ! A252 A(4,16,20) 119.7852 estimate D2E/DX2 ! ! A253 A(4,16,21) 89.7174 estimate D2E/DX2 ! ! A254 A(4,16,22) 90.1797 estimate D2E/DX2 ! ! A255 A(4,16,40) 89.9394 estimate D2E/DX2 ! ! A256 A(4,16,46) 121.1742 estimate D2E/DX2 ! ! A257 A(4,16,47) 90.7326 estimate D2E/DX2 ! ! A258 A(8,16,17) 92.4053 estimate D2E/DX2 ! ! A259 A(8,16,18) 90.0895 estimate D2E/DX2 ! ! A260 A(8,16,22) 92.134 estimate D2E/DX2 ! ! A261 A(8,16,23) 91.0999 estimate D2E/DX2 ! ! A262 A(8,16,34) 108.2004 estimate D2E/DX2 ! ! A263 A(8,16,40) 144.4917 estimate D2E/DX2 ! ! A264 A(8,16,46) 148.5144 estimate D2E/DX2 ! ! A265 A(8,16,47) 146.2386 estimate D2E/DX2 ! ! A266 A(10,16,17) 91.6937 estimate D2E/DX2 ! ! A267 A(10,16,18) 110.7176 estimate D2E/DX2 ! ! A268 A(10,16,20) 90.6921 estimate D2E/DX2 ! ! A269 A(10,16,21) 90.9926 estimate D2E/DX2 ! ! A270 A(10,16,22) 111.0 estimate D2E/DX2 ! ! A271 A(10,16,23) 90.5613 estimate D2E/DX2 ! ! A272 A(10,16,34) 72.7088 estimate D2E/DX2 ! ! A273 A(10,16,40) 109.0 estimate D2E/DX2 ! ! A274 A(10,16,46) 124.5622 estimate D2E/DX2 ! ! A275 A(10,16,47) 123.2189 estimate D2E/DX2 ! ! A276 A(11,16,18) 92.0982 estimate D2E/DX2 ! ! A277 A(11,16,20) 90.911 estimate D2E/DX2 ! ! A278 A(11,16,21) 121.3168 estimate D2E/DX2 ! ! A279 A(11,16,22) 146.2312 estimate D2E/DX2 ! ! A280 A(11,16,23) 120.0445 estimate D2E/DX2 ! ! A281 A(11,16,40) 89.8963 estimate D2E/DX2 ! ! A282 A(11,16,46) 91.7363 estimate D2E/DX2 ! ! A283 A(11,16,47) 120.4999 estimate D2E/DX2 ! ! A284 A(17,16,21) 122.4874 estimate D2E/DX2 ! ! A285 A(17,16,22) 145.7382 estimate D2E/DX2 ! ! A286 A(17,16,34) 90.0415 estimate D2E/DX2 ! ! A287 A(17,16,40) 88.7229 estimate D2E/DX2 ! ! A288 A(17,16,47) 118.1836 estimate D2E/DX2 ! ! A289 A(18,16,21) 88.665 estimate D2E/DX2 ! ! A290 A(18,16,22) 108.1858 estimate D2E/DX2 ! ! A291 A(18,16,23) 143.1849 estimate D2E/DX2 ! ! A292 A(18,16,34) 126.3706 estimate D2E/DX2 ! ! A293 A(18,16,40) 111.3622 estimate D2E/DX2 ! ! A294 A(18,16,46) 75.7843 estimate D2E/DX2 ! ! A295 A(18,16,47) 122.572 estimate D2E/DX2 ! ! A296 A(20,16,22) 91.3793 estimate D2E/DX2 ! ! A297 A(20,16,23) 120.8384 estimate D2E/DX2 ! ! A298 A(20,16,34) 147.4532 estimate D2E/DX2 ! ! A299 A(20,16,40) 145.5907 estimate D2E/DX2 ! ! A300 A(20,16,46) 110.0172 estimate D2E/DX2 ! ! A301 A(20,16,47) 145.3084 estimate D2E/DX2 ! ! A302 A(21,16,34) 144.5104 estimate D2E/DX2 ! ! A303 A(21,16,40) 142.9433 estimate D2E/DX2 ! ! A304 A(21,16,46) 144.2076 estimate D2E/DX2 ! ! A305 A(21,16,47) 107.4548 estimate D2E/DX2 ! ! A306 A(22,16,34) 120.4814 estimate D2E/DX2 ! ! A307 A(22,16,40) 106.5034 estimate D2E/DX2 ! ! A308 A(22,16,46) 118.8644 estimate D2E/DX2 ! ! A309 A(22,16,47) 71.0105 estimate D2E/DX2 ! ! A310 A(23,16,34) 87.8841 estimate D2E/DX2 ! ! A311 A(23,16,40) 87.825 estimate D2E/DX2 ! ! A312 A(23,16,46) 117.1069 estimate D2E/DX2 ! ! A313 A(11,17,18) 93.0026 estimate D2E/DX2 ! ! A314 A(11,17,20) 89.2714 estimate D2E/DX2 ! ! A315 A(11,17,45) 94.7097 estimate D2E/DX2 ! ! A316 A(11,17,46) 93.5233 estimate D2E/DX2 ! ! A317 A(13,17,16) 89.004 estimate D2E/DX2 ! ! A318 A(13,17,18) 87.4124 estimate D2E/DX2 ! ! A319 A(13,17,39) 108.3831 estimate D2E/DX2 ! ! A320 A(13,17,45) 146.6317 estimate D2E/DX2 ! ! A321 A(13,17,46) 148.3982 estimate D2E/DX2 ! ! A322 A(15,17,16) 90.5976 estimate D2E/DX2 ! ! A323 A(15,17,18) 110.0 estimate D2E/DX2 ! ! A324 A(15,17,20) 89.5231 estimate D2E/DX2 ! ! A325 A(15,17,39) 73.7102 estimate D2E/DX2 ! ! A326 A(15,17,45) 112.0 estimate D2E/DX2 ! ! A327 A(15,17,46) 125.8156 estimate D2E/DX2 ! ! A328 A(16,17,39) 91.6271 estimate D2E/DX2 ! ! A329 A(16,17,45) 94.401 estimate D2E/DX2 ! ! A330 A(18,17,39) 129.2595 estimate D2E/DX2 ! ! A331 A(18,17,45) 115.5893 estimate D2E/DX2 ! ! A332 A(18,17,46) 79.2635 estimate D2E/DX2 ! ! A333 A(20,17,39) 146.7899 estimate D2E/DX2 ! ! A334 A(20,17,45) 147.0693 estimate D2E/DX2 ! ! A335 A(20,17,46) 110.6924 estimate D2E/DX2 ! ! A336 A(8,20,17) 90.5136 estimate D2E/DX2 ! ! A337 A(8,20,18) 93.427 estimate D2E/DX2 ! ! A338 A(8,20,19) 89.9937 estimate D2E/DX2 ! ! A339 A(13,20,14) 90.3492 estimate D2E/DX2 ! ! A340 A(13,20,16) 89.7464 estimate D2E/DX2 ! ! A341 A(13,20,18) 91.2054 estimate D2E/DX2 ! ! A342 A(13,20,21) 120.6371 estimate D2E/DX2 ! ! A343 A(14,20,16) 73.6456 estimate D2E/DX2 ! ! A344 A(14,20,17) 122.4528 estimate D2E/DX2 ! ! A345 A(14,20,18) 111.3996 estimate D2E/DX2 ! ! A346 A(14,20,19) 111.7609 estimate D2E/DX2 ! ! A347 A(16,20,19) 120.9537 estimate D2E/DX2 ! ! A348 A(17,20,19) 73.3499 estimate D2E/DX2 ! ! A349 A(17,20,21) 118.7532 estimate D2E/DX2 ! ! A350 A(18,20,19) 106.6435 estimate D2E/DX2 ! ! A351 A(18,20,21) 91.4074 estimate D2E/DX2 ! ! A352 A(19,20,21) 147.0268 estimate D2E/DX2 ! ! A353 A(8,21,22) 90.6746 estimate D2E/DX2 ! ! A354 A(8,21,23) 90.4428 estimate D2E/DX2 ! ! A355 A(8,21,24) 90.4207 estimate D2E/DX2 ! ! A356 A(14,21,16) 72.4077 estimate D2E/DX2 ! ! A357 A(14,21,22) 108.5051 estimate D2E/DX2 ! ! A358 A(14,21,23) 122.145 estimate D2E/DX2 ! ! A359 A(14,21,24) 111.0 estimate D2E/DX2 ! ! A360 A(14,21,25) 90.3253 estimate D2E/DX2 ! ! A361 A(16,21,24) 122.569 estimate D2E/DX2 ! ! A362 A(16,21,25) 89.6192 estimate D2E/DX2 ! ! A363 A(20,21,22) 89.8955 estimate D2E/DX2 ! ! A364 A(20,21,23) 119.6666 estimate D2E/DX2 ! ! A365 A(20,21,24) 145.3907 estimate D2E/DX2 ! ! A366 A(20,21,25) 119.7199 estimate D2E/DX2 ! ! A367 A(22,21,24) 108.6217 estimate D2E/DX2 ! ! A368 A(22,21,25) 89.7912 estimate D2E/DX2 ! ! A369 A(23,21,24) 73.3842 estimate D2E/DX2 ! ! A370 A(4,23,21) 89.115 estimate D2E/DX2 ! ! A371 A(4,23,22) 90.1914 estimate D2E/DX2 ! ! A372 A(4,23,47) 92.1831 estimate D2E/DX2 ! ! A373 A(4,23,50) 93.2 estimate D2E/DX2 ! ! A374 A(16,23,25) 89.3711 estimate D2E/DX2 ! ! A375 A(16,23,26) 89.6632 estimate D2E/DX2 ! ! A376 A(16,23,50) 92.5156 estimate D2E/DX2 ! ! A377 A(16,23,51) 92.4987 estimate D2E/DX2 ! ! A378 A(21,23,26) 91.9413 estimate D2E/DX2 ! ! A379 A(21,23,47) 108.5541 estimate D2E/DX2 ! ! A380 A(21,23,50) 145.551 estimate D2E/DX2 ! ! A381 A(21,23,51) 147.3442 estimate D2E/DX2 ! ! A382 A(22,23,25) 90.7664 estimate D2E/DX2 ! ! A383 A(22,23,26) 111.0 estimate D2E/DX2 ! ! A384 A(22,23,47) 72.9801 estimate D2E/DX2 ! ! A385 A(22,23,50) 110.0 estimate D2E/DX2 ! ! A386 A(22,23,51) 125.1625 estimate D2E/DX2 ! ! A387 A(25,23,47) 146.7775 estimate D2E/DX2 ! ! A388 A(25,23,50) 145.4437 estimate D2E/DX2 ! ! A389 A(25,23,51) 107.2693 estimate D2E/DX2 ! ! A390 A(26,23,47) 122.2937 estimate D2E/DX2 ! ! A391 A(26,23,50) 108.4254 estimate D2E/DX2 ! ! A392 A(26,23,51) 70.2425 estimate D2E/DX2 ! ! A393 A(1,25,21) 119.7024 estimate D2E/DX2 ! ! A394 A(1,25,23) 121.2415 estimate D2E/DX2 ! ! A395 A(1,25,24) 144.1349 estimate D2E/DX2 ! ! A396 A(1,25,26) 90.9819 estimate D2E/DX2 ! ! A397 A(4,25,6) 73.1758 estimate D2E/DX2 ! ! A398 A(4,25,21) 90.4989 estimate D2E/DX2 ! ! A399 A(4,25,24) 123.0934 estimate D2E/DX2 ! ! A400 A(6,25,21) 89.2266 estimate D2E/DX2 ! ! A401 A(6,25,23) 122.5886 estimate D2E/DX2 ! ! A402 A(6,25,24) 109.1465 estimate D2E/DX2 ! ! A403 A(6,25,26) 109.3555 estimate D2E/DX2 ! ! A404 A(8,25,23) 90.4219 estimate D2E/DX2 ! ! A405 A(8,25,24) 89.7954 estimate D2E/DX2 ! ! A406 A(8,25,26) 90.5516 estimate D2E/DX2 ! ! A407 A(21,25,26) 90.3219 estimate D2E/DX2 ! ! A408 A(23,25,24) 73.2797 estimate D2E/DX2 ! ! A409 A(24,25,26) 109.0645 estimate D2E/DX2 ! ! A410 A(2,27,29) 142.0047 estimate D2E/DX2 ! ! A411 A(2,27,30) 144.837 estimate D2E/DX2 ! ! A412 A(2,27,31) 76.6221 estimate D2E/DX2 ! ! A413 A(2,27,32) 79.4453 estimate D2E/DX2 ! ! A414 A(2,27,33) 93.1749 estimate D2E/DX2 ! ! A415 A(2,27,34) 94.5574 estimate D2E/DX2 ! ! A416 A(2,27,51) 96.3614 estimate D2E/DX2 ! ! A417 A(3,27,28) 139.8675 estimate D2E/DX2 ! ! A418 A(3,27,29) 103.8677 estimate D2E/DX2 ! ! A419 A(3,27,30) 143.7819 estimate D2E/DX2 ! ! A420 A(3,27,32) 99.4174 estimate D2E/DX2 ! ! A421 A(3,27,34) 93.1317 estimate D2E/DX2 ! ! A422 A(3,27,51) 128.2321 estimate D2E/DX2 ! ! A423 A(4,27,28) 142.0145 estimate D2E/DX2 ! ! A424 A(4,27,29) 143.3623 estimate D2E/DX2 ! ! A425 A(4,27,30) 106.0421 estimate D2E/DX2 ! ! A426 A(4,27,31) 96.7319 estimate D2E/DX2 ! ! A427 A(4,27,33) 91.8817 estimate D2E/DX2 ! ! A428 A(28,27,31) 101.3823 estimate D2E/DX2 ! ! A429 A(28,27,32) 101.4416 estimate D2E/DX2 ! ! A430 A(28,27,33) 85.0333 estimate D2E/DX2 ! ! A431 A(28,27,34) 85.2819 estimate D2E/DX2 ! ! A432 A(28,27,51) 85.2993 estimate D2E/DX2 ! ! A433 A(29,27,32) 116.732 estimate D2E/DX2 ! ! A434 A(29,27,34) 85.8745 estimate D2E/DX2 ! ! A435 A(29,27,51) 116.2295 estimate D2E/DX2 ! ! A436 A(30,27,31) 116.4782 estimate D2E/DX2 ! ! A437 A(30,27,33) 85.7442 estimate D2E/DX2 ! ! A438 A(31,27,32) 116.118 estimate D2E/DX2 ! ! A439 A(31,27,34) 90.1994 estimate D2E/DX2 ! ! A440 A(31,27,51) 149.5431 estimate D2E/DX2 ! ! A441 A(32,27,33) 90.7298 estimate D2E/DX2 ! ! A442 A(33,27,51) 119.0783 estimate D2E/DX2 ! ! A443 A(27,29,35) 91.4867 estimate D2E/DX2 ! ! A444 A(27,29,37) 94.8559 estimate D2E/DX2 ! ! A445 A(28,29,31) 71.9957 estimate D2E/DX2 ! ! A446 A(28,29,33) 92.882 estimate D2E/DX2 ! ! A447 A(28,29,35) 110.0 estimate D2E/DX2 ! ! A448 A(28,29,37) 91.4483 estimate D2E/DX2 ! ! A449 A(30,29,31) 89.9265 estimate D2E/DX2 ! ! A450 A(30,29,33) 89.3708 estimate D2E/DX2 ! ! A451 A(30,29,35) 88.6955 estimate D2E/DX2 ! ! A452 A(31,29,35) 72.4196 estimate D2E/DX2 ! ! A453 A(31,29,37) 96.2733 estimate D2E/DX2 ! ! A454 A(27,30,36) 97.4087 estimate D2E/DX2 ! ! A455 A(27,30,37) 94.5602 estimate D2E/DX2 ! ! A456 A(27,30,42) 125.6616 estimate D2E/DX2 ! ! A457 A(27,30,49) 125.9519 estimate D2E/DX2 ! ! A458 A(27,30,52) 99.7171 estimate D2E/DX2 ! ! A459 A(28,30,32) 71.8055 estimate D2E/DX2 ! ! A460 A(28,30,34) 92.4765 estimate D2E/DX2 ! ! A461 A(28,30,36) 113.2535 estimate D2E/DX2 ! ! A462 A(28,30,37) 91.0018 estimate D2E/DX2 ! ! A463 A(28,30,42) 148.0197 estimate D2E/DX2 ! ! A464 A(28,30,49) 148.1353 estimate D2E/DX2 ! ! A465 A(28,30,51) 92.9837 estimate D2E/DX2 ! ! A466 A(28,30,52) 114.6782 estimate D2E/DX2 ! ! A467 A(29,30,32) 89.878 estimate D2E/DX2 ! ! A468 A(29,30,34) 89.1115 estimate D2E/DX2 ! ! A469 A(29,30,36) 88.9696 estimate D2E/DX2 ! ! A470 A(29,30,42) 119.7232 estimate D2E/DX2 ! ! A471 A(29,30,49) 174.2207 estimate D2E/DX2 ! ! A472 A(29,30,51) 122.6611 estimate D2E/DX2 ! ! A473 A(29,30,52) 148.4103 estimate D2E/DX2 ! ! A474 A(32,30,36) 79.4467 estimate D2E/DX2 ! ! A475 A(32,30,37) 96.4716 estimate D2E/DX2 ! ! A476 A(32,30,42) 95.6707 estimate D2E/DX2 ! ! A477 A(32,30,49) 95.8988 estimate D2E/DX2 ! ! A478 A(32,30,52) 81.7108 estimate D2E/DX2 ! ! A479 A(34,30,49) 95.489 estimate D2E/DX2 ! ! A480 A(34,30,52) 102.4249 estimate D2E/DX2 ! ! A481 A(36,30,49) 92.2487 estimate D2E/DX2 ! ! A482 A(36,30,51) 100.254 estimate D2E/DX2 ! ! A483 A(36,30,52) 118.8866 estimate D2E/DX2 ! ! A484 A(37,30,49) 120.0429 estimate D2E/DX2 ! ! A485 A(37,30,51) 129.3956 estimate D2E/DX2 ! ! A486 A(37,30,52) 151.7844 estimate D2E/DX2 ! ! A487 A(42,30,51) 94.6947 estimate D2E/DX2 ! ! A488 A(42,30,52) 91.4923 estimate D2E/DX2 ! ! A489 A(3,33,29) 106.4133 estimate D2E/DX2 ! ! A490 A(3,33,34) 91.7886 estimate D2E/DX2 ! ! A491 A(3,33,35) 145.9619 estimate D2E/DX2 ! ! A492 A(3,33,37) 148.4534 estimate D2E/DX2 ! ! A493 A(3,33,38) 94.1306 estimate D2E/DX2 ! ! A494 A(3,33,39) 123.1697 estimate D2E/DX2 ! ! A495 A(11,33,27) 87.9956 estimate D2E/DX2 ! ! A496 A(11,33,29) 147.0071 estimate D2E/DX2 ! ! A497 A(11,33,31) 91.8038 estimate D2E/DX2 ! ! A498 A(11,33,35) 144.1973 estimate D2E/DX2 ! ! A499 A(11,33,37) 110.8317 estimate D2E/DX2 ! ! A500 A(27,33,35) 95.216 estimate D2E/DX2 ! ! A501 A(27,33,37) 93.571 estimate D2E/DX2 ! ! A502 A(27,33,38) 90.1894 estimate D2E/DX2 ! ! A503 A(27,33,39) 120.9625 estimate D2E/DX2 ! ! A504 A(29,33,34) 90.7294 estimate D2E/DX2 ! ! A505 A(29,33,38) 123.2439 estimate D2E/DX2 ! ! A506 A(29,33,39) 121.2041 estimate D2E/DX2 ! ! A507 A(31,33,34) 90.5693 estimate D2E/DX2 ! ! A508 A(31,33,35) 110.0084 estimate D2E/DX2 ! ! A509 A(31,33,37) 122.4351 estimate D2E/DX2 ! ! A510 A(31,33,38) 112.5424 estimate D2E/DX2 ! ! A511 A(31,33,39) 147.2776 estimate D2E/DX2 ! ! A512 A(34,33,35) 89.8649 estimate D2E/DX2 ! ! A513 A(35,33,38) 106.3075 estimate D2E/DX2 ! ! A514 A(35,33,39) 86.794 estimate D2E/DX2 ! ! A515 A(37,33,38) 72.9074 estimate D2E/DX2 ! ! A516 A(4,34,30) 106.7911 estimate D2E/DX2 ! ! A517 A(4,34,33) 89.6179 estimate D2E/DX2 ! ! A518 A(4,34,36) 144.466 estimate D2E/DX2 ! ! A519 A(4,34,37) 145.8914 estimate D2E/DX2 ! ! A520 A(4,34,38) 92.2959 estimate D2E/DX2 ! ! A521 A(4,34,39) 121.7933 estimate D2E/DX2 ! ! A522 A(4,34,40) 91.9929 estimate D2E/DX2 ! ! A523 A(4,34,42) 146.779 estimate D2E/DX2 ! ! A524 A(4,34,46) 121.2729 estimate D2E/DX2 ! ! A525 A(4,34,47) 91.2229 estimate D2E/DX2 ! ! A526 A(11,34,27) 86.8152 estimate D2E/DX2 ! ! A527 A(11,34,30) 144.9399 estimate D2E/DX2 ! ! A528 A(11,34,32) 92.6373 estimate D2E/DX2 ! ! A529 A(11,34,36) 143.0275 estimate D2E/DX2 ! ! A530 A(11,34,37) 108.0277 estimate D2E/DX2 ! ! A531 A(11,34,40) 90.7931 estimate D2E/DX2 ! ! A532 A(11,34,42) 145.6994 estimate D2E/DX2 ! ! A533 A(11,34,46) 91.0594 estimate D2E/DX2 ! ! A534 A(11,34,47) 120.1283 estimate D2E/DX2 ! ! A535 A(11,34,51) 122.3656 estimate D2E/DX2 ! ! A536 A(16,34,27) 116.8904 estimate D2E/DX2 ! ! A537 A(16,34,30) 146.3252 estimate D2E/DX2 ! ! A538 A(16,34,32) 91.9703 estimate D2E/DX2 ! ! A539 A(16,34,33) 118.8891 estimate D2E/DX2 ! ! A540 A(16,34,36) 144.723 estimate D2E/DX2 ! ! A541 A(16,34,37) 145.2754 estimate D2E/DX2 ! ! A542 A(16,34,38) 90.6084 estimate D2E/DX2 ! ! A543 A(16,34,39) 89.5492 estimate D2E/DX2 ! ! A544 A(16,34,42) 109.2417 estimate D2E/DX2 ! ! A545 A(16,34,51) 92.1996 estimate D2E/DX2 ! ! A546 A(27,34,36) 94.0284 estimate D2E/DX2 ! ! A547 A(27,34,37) 93.4441 estimate D2E/DX2 ! ! A548 A(27,34,38) 89.9114 estimate D2E/DX2 ! ! A549 A(27,34,39) 121.1065 estimate D2E/DX2 ! ! A550 A(27,34,40) 143.7577 estimate D2E/DX2 ! ! A551 A(27,34,42) 123.8878 estimate D2E/DX2 ! ! A552 A(27,34,47) 121.5892 estimate D2E/DX2 ! ! A553 A(30,34,33) 90.7864 estimate D2E/DX2 ! ! A554 A(30,34,38) 122.4034 estimate D2E/DX2 ! ! A555 A(30,34,39) 120.8269 estimate D2E/DX2 ! ! A556 A(30,34,40) 123.6303 estimate D2E/DX2 ! ! A557 A(30,34,46) 120.7676 estimate D2E/DX2 ! ! A558 A(30,34,47) 91.3469 estimate D2E/DX2 ! ! A559 A(32,34,33) 91.4181 estimate D2E/DX2 ! ! A560 A(32,34,36) 108.0 estimate D2E/DX2 ! ! A561 A(32,34,37) 122.282 estimate D2E/DX2 ! ! A562 A(32,34,38) 113.0019 estimate D2E/DX2 ! ! A563 A(32,34,39) 147.9236 estimate D2E/DX2 ! ! A564 A(32,34,40) 111.0783 estimate D2E/DX2 ! ! A565 A(32,34,42) 121.2871 estimate D2E/DX2 ! ! A566 A(32,34,46) 144.74 estimate D2E/DX2 ! ! A567 A(32,34,47) 90.7337 estimate D2E/DX2 ! ! A568 A(33,34,36) 90.0946 estimate D2E/DX2 ! ! A569 A(33,34,40) 143.1575 estimate D2E/DX2 ! ! A570 A(33,34,42) 120.1047 estimate D2E/DX2 ! ! A571 A(33,34,46) 119.8646 estimate D2E/DX2 ! ! A572 A(33,34,51) 120.6692 estimate D2E/DX2 ! ! A573 A(36,34,38) 106.9009 estimate D2E/DX2 ! ! A574 A(36,34,39) 88.2413 estimate D2E/DX2 ! ! A575 A(36,34,40) 108.8314 estimate D2E/DX2 ! ! A576 A(36,34,46) 89.1164 estimate D2E/DX2 ! ! A577 A(36,34,47) 90.6631 estimate D2E/DX2 ! ! A578 A(36,34,51) 88.9381 estimate D2E/DX2 ! ! A579 A(37,34,38) 71.9048 estimate D2E/DX2 ! ! A580 A(37,34,40) 121.459 estimate D2E/DX2 ! ! A581 A(37,34,46) 89.4992 estimate D2E/DX2 ! ! A582 A(37,34,47) 119.7315 estimate D2E/DX2 ! ! A583 A(37,34,51) 118.8305 estimate D2E/DX2 ! ! A584 A(38,34,40) 108.8673 estimate D2E/DX2 ! ! A585 A(38,34,42) 120.4685 estimate D2E/DX2 ! ! A586 A(38,34,46) 89.7868 estimate D2E/DX2 ! ! A587 A(38,34,47) 143.1526 estimate D2E/DX2 ! ! A588 A(38,34,51) 147.3881 estimate D2E/DX2 ! ! A589 A(39,34,40) 88.2053 estimate D2E/DX2 ! ! A590 A(39,34,42) 88.0977 estimate D2E/DX2 ! ! A591 A(39,34,47) 117.2095 estimate D2E/DX2 ! ! A592 A(40,34,42) 73.3456 estimate D2E/DX2 ! ! A593 A(40,34,51) 91.7962 estimate D2E/DX2 ! ! A594 A(42,34,51) 89.0477 estimate D2E/DX2 ! ! A595 A(46,34,51) 119.4319 estimate D2E/DX2 ! ! A596 A(29,37,34) 85.765 estimate D2E/DX2 ! ! A597 A(29,37,36) 88.7969 estimate D2E/DX2 ! ! A598 A(29,37,39) 115.6983 estimate D2E/DX2 ! ! A599 A(29,37,41) 143.379 estimate D2E/DX2 ! ! A600 A(29,37,42) 120.6706 estimate D2E/DX2 ! ! A601 A(30,37,33) 86.0558 estimate D2E/DX2 ! ! A602 A(30,37,35) 89.3279 estimate D2E/DX2 ! ! A603 A(30,37,39) 115.4559 estimate D2E/DX2 ! ! A604 A(30,37,41) 140.9664 estimate D2E/DX2 ! ! A605 A(30,37,43) 117.522 estimate D2E/DX2 ! ! A606 A(33,37,36) 89.0154 estimate D2E/DX2 ! ! A607 A(33,37,41) 92.3123 estimate D2E/DX2 ! ! A608 A(33,37,42) 118.6916 estimate D2E/DX2 ! ! A609 A(33,37,43) 121.1826 estimate D2E/DX2 ! ! A610 A(34,37,35) 83.1593 estimate D2E/DX2 ! ! A611 A(34,37,41) 91.1734 estimate D2E/DX2 ! ! A612 A(34,37,43) 90.2396 estimate D2E/DX2 ! ! A613 A(35,37,36) 105.8265 estimate D2E/DX2 ! ! A614 A(35,37,39) 83.3349 estimate D2E/DX2 ! ! A615 A(35,37,41) 106.8807 estimate D2E/DX2 ! ! A616 A(35,37,42) 140.5328 estimate D2E/DX2 ! ! A617 A(35,37,43) 141.3813 estimate D2E/DX2 ! ! A618 A(36,37,39) 89.7952 estimate D2E/DX2 ! ! A619 A(36,37,41) 109.0 estimate D2E/DX2 ! ! A620 A(36,37,43) 88.8139 estimate D2E/DX2 ! ! A621 A(39,37,42) 88.8808 estimate D2E/DX2 ! ! A622 A(41,37,42) 88.0638 estimate D2E/DX2 ! ! A623 A(11,39,37) 108.1884 estimate D2E/DX2 ! ! A624 A(11,39,41) 144.6817 estimate D2E/DX2 ! ! A625 A(11,39,43) 146.2414 estimate D2E/DX2 ! ! A626 A(11,39,45) 93.2811 estimate D2E/DX2 ! ! A627 A(11,39,46) 91.6659 estimate D2E/DX2 ! ! A628 A(17,39,33) 117.8254 estimate D2E/DX2 ! ! A629 A(17,39,34) 88.7812 estimate D2E/DX2 ! ! A630 A(17,39,37) 146.2972 estimate D2E/DX2 ! ! A631 A(17,39,38) 89.838 estimate D2E/DX2 ! ! A632 A(17,39,41) 144.4238 estimate D2E/DX2 ! ! A633 A(17,39,43) 109.581 estimate D2E/DX2 ! ! A634 A(33,39,41) 92.1606 estimate D2E/DX2 ! ! A635 A(33,39,43) 120.833 estimate D2E/DX2 ! ! A636 A(33,39,45) 145.8291 estimate D2E/DX2 ! ! A637 A(33,39,46) 121.2004 estimate D2E/DX2 ! ! A638 A(34,39,41) 91.3568 estimate D2E/DX2 ! ! A639 A(34,39,43) 90.243 estimate D2E/DX2 ! ! A640 A(34,39,45) 92.1726 estimate D2E/DX2 ! ! A641 A(37,39,38) 73.2043 estimate D2E/DX2 ! ! A642 A(37,39,45) 124.029 estimate D2E/DX2 ! ! A643 A(37,39,46) 92.0975 estimate D2E/DX2 ! ! A644 A(38,39,41) 109.6894 estimate D2E/DX2 ! ! A645 A(38,39,43) 122.1395 estimate D2E/DX2 ! ! A646 A(38,39,45) 112.4043 estimate D2E/DX2 ! ! A647 A(38,39,46) 91.9169 estimate D2E/DX2 ! ! A648 A(41,39,45) 107.642 estimate D2E/DX2 ! ! A649 A(41,39,46) 90.1151 estimate D2E/DX2 ! ! A650 A(43,39,45) 72.883 estimate D2E/DX2 ! ! A651 A(30,42,43) 120.9619 estimate D2E/DX2 ! ! A652 A(30,42,44) 142.4646 estimate D2E/DX2 ! ! A653 A(30,42,46) 118.0691 estimate D2E/DX2 ! ! A654 A(30,42,47) 88.1921 estimate D2E/DX2 ! ! A655 A(30,42,48) 89.8994 estimate D2E/DX2 ! ! A656 A(34,42,43) 92.4053 estimate D2E/DX2 ! ! A657 A(34,42,44) 90.0895 estimate D2E/DX2 ! ! A658 A(34,42,48) 92.9923 estimate D2E/DX2 ! ! A659 A(34,42,49) 91.816 estimate D2E/DX2 ! ! A660 A(36,42,43) 91.6937 estimate D2E/DX2 ! ! A661 A(36,42,44) 110.7176 estimate D2E/DX2 ! ! A662 A(36,42,46) 92.8563 estimate D2E/DX2 ! ! A663 A(36,42,47) 91.7599 estimate D2E/DX2 ! ! A664 A(36,42,48) 112.0 estimate D2E/DX2 ! ! A665 A(36,42,49) 91.435 estimate D2E/DX2 ! ! A666 A(37,42,44) 92.0982 estimate D2E/DX2 ! ! A667 A(37,42,46) 91.9848 estimate D2E/DX2 ! ! A668 A(37,42,47) 121.2269 estimate D2E/DX2 ! ! A669 A(37,42,48) 147.2302 estimate D2E/DX2 ! ! A670 A(37,42,49) 120.8601 estimate D2E/DX2 ! ! A671 A(43,42,47) 120.0554 estimate D2E/DX2 ! ! A672 A(43,42,48) 145.1107 estimate D2E/DX2 ! ! A673 A(44,42,47) 86.1513 estimate D2E/DX2 ! ! A674 A(44,42,48) 107.6588 estimate D2E/DX2 ! ! A675 A(44,42,49) 142.6587 estimate D2E/DX2 ! ! A676 A(46,42,48) 91.6548 estimate D2E/DX2 ! ! A677 A(46,42,49) 121.9185 estimate D2E/DX2 ! ! A678 A(37,43,44) 93.0026 estimate D2E/DX2 ! ! A679 A(37,43,46) 91.9582 estimate D2E/DX2 ! ! A680 A(39,43,42) 89.2539 estimate D2E/DX2 ! ! A681 A(39,43,44) 87.4944 estimate D2E/DX2 ! ! A682 A(41,43,42) 90.5976 estimate D2E/DX2 ! ! A683 A(41,43,44) 110.0 estimate D2E/DX2 ! ! A684 A(41,43,46) 91.6326 estimate D2E/DX2 ! ! A685 A(16,46,39) 87.4641 estimate D2E/DX2 ! ! A686 A(16,46,42) 106.9724 estimate D2E/DX2 ! ! A687 A(16,46,43) 142.879 estimate D2E/DX2 ! ! A688 A(16,46,44) 142.6439 estimate D2E/DX2 ! ! A689 A(16,46,45) 90.0655 estimate D2E/DX2 ! ! A690 A(17,46,34) 86.6747 estimate D2E/DX2 ! ! A691 A(17,46,40) 86.6715 estimate D2E/DX2 ! ! A692 A(17,46,42) 141.6371 estimate D2E/DX2 ! ! A693 A(17,46,43) 110.2967 estimate D2E/DX2 ! ! A694 A(17,46,44) 144.0118 estimate D2E/DX2 ! ! A695 A(17,46,47) 117.5779 estimate D2E/DX2 ! ! A696 A(34,46,43) 88.258 estimate D2E/DX2 ! ! A697 A(34,46,44) 89.0873 estimate D2E/DX2 ! ! A698 A(34,46,45) 89.691 estimate D2E/DX2 ! ! A699 A(39,46,40) 86.3086 estimate D2E/DX2 ! ! A700 A(39,46,42) 87.0229 estimate D2E/DX2 ! ! A701 A(39,46,44) 88.5557 estimate D2E/DX2 ! ! A702 A(39,46,47) 117.9843 estimate D2E/DX2 ! ! A703 A(40,46,42) 72.5443 estimate D2E/DX2 ! ! A704 A(40,46,43) 119.247 estimate D2E/DX2 ! ! A705 A(40,46,44) 108.2366 estimate D2E/DX2 ! ! A706 A(40,46,45) 108.1481 estimate D2E/DX2 ! ! A707 A(42,46,45) 120.665 estimate D2E/DX2 ! ! A708 A(43,46,45) 74.05 estimate D2E/DX2 ! ! A709 A(43,46,47) 118.4852 estimate D2E/DX2 ! ! A710 A(44,46,45) 107.8397 estimate D2E/DX2 ! ! A711 A(44,46,47) 90.3678 estimate D2E/DX2 ! ! A712 A(45,46,47) 144.594 estimate D2E/DX2 ! ! A713 A(16,47,42) 108.5962 estimate D2E/DX2 ! ! A714 A(16,47,48) 144.5821 estimate D2E/DX2 ! ! A715 A(16,47,49) 144.5651 estimate D2E/DX2 ! ! A716 A(16,47,50) 93.3764 estimate D2E/DX2 ! ! A717 A(16,47,51) 90.2685 estimate D2E/DX2 ! ! A718 A(23,47,34) 88.4923 estimate D2E/DX2 ! ! A719 A(23,47,40) 90.6981 estimate D2E/DX2 ! ! A720 A(23,47,42) 143.152 estimate D2E/DX2 ! ! A721 A(23,47,46) 122.8041 estimate D2E/DX2 ! ! A722 A(23,47,48) 140.3163 estimate D2E/DX2 ! ! A723 A(23,47,49) 107.3463 estimate D2E/DX2 ! ! A724 A(34,47,48) 89.4114 estimate D2E/DX2 ! ! A725 A(34,47,49) 88.5591 estimate D2E/DX2 ! ! A726 A(34,47,50) 89.2849 estimate D2E/DX2 ! ! A727 A(40,47,42) 73.106 estimate D2E/DX2 ! ! A728 A(40,47,48) 109.146 estimate D2E/DX2 ! ! A729 A(40,47,49) 120.7537 estimate D2E/DX2 ! ! A730 A(40,47,50) 111.1807 estimate D2E/DX2 ! ! A731 A(40,47,51) 89.2961 estimate D2E/DX2 ! ! A732 A(42,47,50) 118.2365 estimate D2E/DX2 ! ! A733 A(42,47,51) 87.0847 estimate D2E/DX2 ! ! A734 A(46,47,48) 90.6313 estimate D2E/DX2 ! ! A735 A(46,47,49) 118.983 estimate D2E/DX2 ! ! A736 A(46,47,50) 148.81 estimate D2E/DX2 ! ! A737 A(46,47,51) 121.4147 estimate D2E/DX2 ! ! A738 A(48,47,50) 103.0184 estimate D2E/DX2 ! ! A739 A(48,47,51) 86.2358 estimate D2E/DX2 ! ! A740 A(49,47,50) 70.0465 estimate D2E/DX2 ! ! A741 A(30,49,47) 84.5206 estimate D2E/DX2 ! ! A742 A(30,49,48) 87.3349 estimate D2E/DX2 ! ! A743 A(42,49,51) 88.5894 estimate D2E/DX2 ! ! A744 A(42,49,52) 89.6632 estimate D2E/DX2 ! ! A745 A(47,49,52) 91.8649 estimate D2E/DX2 ! ! A746 A(48,49,51) 90.588 estimate D2E/DX2 ! ! A747 A(48,49,52) 111.0 estimate D2E/DX2 ! ! A748 A(4,51,30) 104.2073 estimate D2E/DX2 ! ! A749 A(4,51,47) 88.0153 estimate D2E/DX2 ! ! A750 A(4,51,49) 145.3204 estimate D2E/DX2 ! ! A751 A(4,51,50) 91.0826 estimate D2E/DX2 ! ! A752 A(4,51,52) 144.6775 estimate D2E/DX2 ! ! A753 A(23,51,27) 114.7027 estimate D2E/DX2 ! ! A754 A(23,51,30) 141.4362 estimate D2E/DX2 ! ! A755 A(23,51,32) 88.4831 estimate D2E/DX2 ! ! A756 A(23,51,34) 87.4057 estimate D2E/DX2 ! ! A757 A(23,51,49) 107.9867 estimate D2E/DX2 ! ! A758 A(23,51,52) 142.9232 estimate D2E/DX2 ! ! A759 A(27,51,47) 118.3789 estimate D2E/DX2 ! ! A760 A(27,51,49) 124.8781 estimate D2E/DX2 ! ! A761 A(27,51,50) 140.8139 estimate D2E/DX2 ! ! A762 A(27,51,52) 96.1216 estimate D2E/DX2 ! ! A763 A(30,51,47) 89.6209 estimate D2E/DX2 ! ! A764 A(30,51,50) 120.1336 estimate D2E/DX2 ! ! A765 A(32,51,47) 88.2822 estimate D2E/DX2 ! ! A766 A(32,51,49) 122.8378 estimate D2E/DX2 ! ! A767 A(32,51,50) 108.3157 estimate D2E/DX2 ! ! A768 A(32,51,52) 110.6799 estimate D2E/DX2 ! ! A769 A(34,51,49) 90.5438 estimate D2E/DX2 ! ! A770 A(34,51,50) 87.9546 estimate D2E/DX2 ! ! A771 A(34,51,52) 91.4576 estimate D2E/DX2 ! ! A772 A(47,51,52) 91.0329 estimate D2E/DX2 ! ! A773 A(49,51,50) 71.6625 estimate D2E/DX2 ! ! A774 A(50,51,52) 106.6023 estimate D2E/DX2 ! ! A775 L(1,2,27,25,-1) 178.3499 estimate D2E/DX2 ! ! A776 L(3,31,29,11,-1) 180.0905 estimate D2E/DX2 ! ! A777 L(4,32,30,23,-1) 182.1025 estimate D2E/DX2 ! ! A778 L(39,34,51,16,-2) 182.4136 estimate D2E/DX2 ! ! A779 L(29,37,43,36,-2) 183.5568 estimate D2E/DX2 ! ! A780 L(43,42,49,36,-2) 177.1166 estimate D2E/DX2 ! ! D1 D(2,1,20,17) 32.3764 estimate D2E/DX2 ! ! D2 D(2,1,20,18) -0.9718 estimate D2E/DX2 ! ! D3 D(2,1,20,19) 105.7306 estimate D2E/DX2 ! ! D4 D(3,1,20,17) -3.6216 estimate D2E/DX2 ! ! D5 D(3,1,20,18) -36.9698 estimate D2E/DX2 ! ! D6 D(3,1,20,19) 69.7326 estimate D2E/DX2 ! ! D7 D(5,1,20,17) -75.6267 estimate D2E/DX2 ! ! D8 D(5,1,20,18) -108.9749 estimate D2E/DX2 ! ! D9 D(5,1,20,19) -2.2726 estimate D2E/DX2 ! ! D10 D(5,1,27,29) 0.1394 estimate D2E/DX2 ! ! D11 D(5,1,27,30) 118.5201 estimate D2E/DX2 ! ! D12 D(5,1,27,31) 0.2315 estimate D2E/DX2 ! ! D13 D(5,1,27,32) 120.3883 estimate D2E/DX2 ! ! D14 D(5,1,27,33) 30.3947 estimate D2E/DX2 ! ! D15 D(5,1,27,34) 89.4027 estimate D2E/DX2 ! ! D16 D(5,1,27,51) 150.1524 estimate D2E/DX2 ! ! D17 D(6,1,27,29) -119.3318 estimate D2E/DX2 ! ! D18 D(6,1,27,30) -0.9511 estimate D2E/DX2 ! ! D19 D(6,1,27,31) -119.2397 estimate D2E/DX2 ! ! D20 D(6,1,27,32) 0.9171 estimate D2E/DX2 ! ! D21 D(6,1,27,33) -89.0765 estimate D2E/DX2 ! ! D22 D(6,1,27,34) -30.0685 estimate D2E/DX2 ! ! D23 D(6,1,27,51) 30.6812 estimate D2E/DX2 ! ! D24 D(7,1,27,29) -29.9999 estimate D2E/DX2 ! ! D25 D(7,1,27,30) 88.3808 estimate D2E/DX2 ! ! D26 D(7,1,27,31) -29.9079 estimate D2E/DX2 ! ! D27 D(7,1,27,32) 90.2489 estimate D2E/DX2 ! ! D28 D(7,1,27,33) 0.2554 estimate D2E/DX2 ! ! D29 D(7,1,27,34) 59.2633 estimate D2E/DX2 ! ! D30 D(7,1,27,51) 120.013 estimate D2E/DX2 ! ! D31 D(8,1,27,29) -88.6094 estimate D2E/DX2 ! ! D32 D(8,1,27,30) 29.7713 estimate D2E/DX2 ! ! D33 D(8,1,27,31) -88.5173 estimate D2E/DX2 ! ! D34 D(8,1,27,32) 31.6395 estimate D2E/DX2 ! ! D35 D(8,1,27,33) -58.3541 estimate D2E/DX2 ! ! D36 D(8,1,27,34) 0.6539 estimate D2E/DX2 ! ! D37 D(8,1,27,51) 61.4036 estimate D2E/DX2 ! ! D38 D(25,1,27,29) -149.1374 estimate D2E/DX2 ! ! D39 D(25,1,27,30) -30.7567 estimate D2E/DX2 ! ! D40 D(25,1,27,31) -149.0453 estimate D2E/DX2 ! ! D41 D(25,1,27,32) -28.8885 estimate D2E/DX2 ! ! D42 D(25,1,27,33) -118.8821 estimate D2E/DX2 ! ! D43 D(25,1,27,34) -59.8741 estimate D2E/DX2 ! ! D44 D(25,1,27,51) 0.8756 estimate D2E/DX2 ! ! D45 D(5,1,3,9) 56.8827 estimate D2E/DX2 ! ! D46 D(5,1,3,11) 91.0864 estimate D2E/DX2 ! ! D47 D(5,1,3,27) -179.8615 estimate D2E/DX2 ! ! D48 D(5,1,3,31) 180.0 estimate D2E/DX2 ! ! D49 D(5,1,3,33) 118.8767 estimate D2E/DX2 ! ! D50 D(6,1,3,9) -45.9469 estimate D2E/DX2 ! ! D51 D(6,1,3,11) -11.7433 estimate D2E/DX2 ! ! D52 D(6,1,3,27) 77.3088 estimate D2E/DX2 ! ! D53 D(6,1,3,31) 77.1703 estimate D2E/DX2 ! ! D54 D(6,1,3,33) 16.047 estimate D2E/DX2 ! ! D55 D(8,1,3,9) -32.0838 estimate D2E/DX2 ! ! D56 D(8,1,3,11) 2.1198 estimate D2E/DX2 ! ! D57 D(8,1,3,27) 91.1719 estimate D2E/DX2 ! ! D58 D(8,1,3,31) 91.0335 estimate D2E/DX2 ! ! D59 D(8,1,3,33) 29.9102 estimate D2E/DX2 ! ! D60 D(25,1,3,9) -86.9204 estimate D2E/DX2 ! ! D61 D(25,1,3,11) -52.7168 estimate D2E/DX2 ! ! D62 D(25,1,3,27) 36.3353 estimate D2E/DX2 ! ! D63 D(25,1,3,31) 36.1969 estimate D2E/DX2 ! ! D64 D(25,1,3,33) -24.9265 estimate D2E/DX2 ! ! D65 D(5,1,4,10) 47.4951 estimate D2E/DX2 ! ! D66 D(5,1,4,11) 12.3675 estimate D2E/DX2 ! ! D67 D(5,1,4,16) 67.2213 estimate D2E/DX2 ! ! D68 D(5,1,4,23) 137.9936 estimate D2E/DX2 ! ! D69 D(5,1,4,26) 159.2772 estimate D2E/DX2 ! ! D70 D(5,1,4,27) -78.0076 estimate D2E/DX2 ! ! D71 D(5,1,4,32) -81.0894 estimate D2E/DX2 ! ! D72 D(5,1,4,34) -13.0734 estimate D2E/DX2 ! ! D73 D(5,1,4,51) -142.3046 estimate D2E/DX2 ! ! D74 D(6,1,4,10) -55.448 estimate D2E/DX2 ! ! D75 D(6,1,4,11) -90.5756 estimate D2E/DX2 ! ! D76 D(6,1,4,16) -35.7217 estimate D2E/DX2 ! ! D77 D(6,1,4,23) 35.0506 estimate D2E/DX2 ! ! D78 D(6,1,4,26) 56.3342 estimate D2E/DX2 ! ! D79 D(6,1,4,27) 179.0493 estimate D2E/DX2 ! ! D80 D(6,1,4,32) 175.9675 estimate D2E/DX2 ! ! D81 D(6,1,4,34) -116.0164 estimate D2E/DX2 ! ! D82 D(6,1,4,51) 114.7524 estimate D2E/DX2 ! ! D83 D(7,1,4,10) 33.9356 estimate D2E/DX2 ! ! D84 D(7,1,4,11) -1.192 estimate D2E/DX2 ! ! D85 D(7,1,4,16) 53.6619 estimate D2E/DX2 ! ! D86 D(7,1,4,23) 124.4342 estimate D2E/DX2 ! ! D87 D(7,1,4,26) 145.7178 estimate D2E/DX2 ! ! D88 D(7,1,4,27) -91.5671 estimate D2E/DX2 ! ! D89 D(7,1,4,32) -94.6489 estimate D2E/DX2 ! ! D90 D(7,1,4,34) -26.6328 estimate D2E/DX2 ! ! D91 D(7,1,4,51) -155.8641 estimate D2E/DX2 ! ! D92 D(2,1,7,9) -1.0303 estimate D2E/DX2 ! ! D93 D(2,1,7,11) -34.8072 estimate D2E/DX2 ! ! D94 D(2,1,7,12) -109.6321 estimate D2E/DX2 ! ! D95 D(2,1,7,13) -89.4151 estimate D2E/DX2 ! ! D96 D(4,1,7,9) 34.9718 estimate D2E/DX2 ! ! D97 D(4,1,7,11) 1.1949 estimate D2E/DX2 ! ! D98 D(4,1,7,12) -73.6299 estimate D2E/DX2 ! ! D99 D(4,1,7,13) -53.413 estimate D2E/DX2 ! ! D100 D(6,1,7,9) 107.2748 estimate D2E/DX2 ! ! D101 D(6,1,7,11) 73.4979 estimate D2E/DX2 ! ! D102 D(6,1,7,12) -1.327 estimate D2E/DX2 ! ! D103 D(6,1,7,13) 18.89 estimate D2E/DX2 ! ! D104 D(25,1,7,9) 88.2534 estimate D2E/DX2 ! ! D105 D(25,1,7,11) 54.4764 estimate D2E/DX2 ! ! D106 D(25,1,7,12) -20.3484 estimate D2E/DX2 ! ! D107 D(25,1,7,13) -0.1315 estimate D2E/DX2 ! ! D108 D(2,1,8,10) -1.1157 estimate D2E/DX2 ! ! D109 D(2,1,8,11) 33.8849 estimate D2E/DX2 ! ! D110 D(2,1,8,12) 107.5287 estimate D2E/DX2 ! ! D111 D(2,1,8,13) 88.2989 estimate D2E/DX2 ! ! D112 D(2,1,8,14) -123.1846 estimate D2E/DX2 ! ! D113 D(2,1,8,16) -20.9512 estimate D2E/DX2 ! ! D114 D(2,1,8,21) -90.51 estimate D2E/DX2 ! ! D115 D(3,1,8,10) -37.1089 estimate D2E/DX2 ! ! D116 D(3,1,8,11) -2.1083 estimate D2E/DX2 ! ! D117 D(3,1,8,12) 71.5355 estimate D2E/DX2 ! ! D118 D(3,1,8,13) 52.3057 estimate D2E/DX2 ! ! D119 D(3,1,8,14) -159.1778 estimate D2E/DX2 ! ! D120 D(3,1,8,16) -56.9444 estimate D2E/DX2 ! ! D121 D(3,1,8,21) -126.5033 estimate D2E/DX2 ! ! D122 D(5,1,8,10) -109.12 estimate D2E/DX2 ! ! D123 D(5,1,8,11) -74.1194 estimate D2E/DX2 ! ! D124 D(5,1,8,12) -0.4756 estimate D2E/DX2 ! ! D125 D(5,1,8,13) -19.7054 estimate D2E/DX2 ! ! D126 D(5,1,8,14) 128.8111 estimate D2E/DX2 ! ! D127 D(5,1,8,16) -128.9555 estimate D2E/DX2 ! ! D128 D(5,1,8,21) 161.4857 estimate D2E/DX2 ! ! D129 D(2,1,25,21) 91.0351 estimate D2E/DX2 ! ! D130 D(2,1,25,23) 20.2948 estimate D2E/DX2 ! ! D131 D(2,1,25,24) 125.646 estimate D2E/DX2 ! ! D132 D(2,1,25,26) 0.1042 estimate D2E/DX2 ! ! D133 D(3,1,25,21) 70.7233 estimate D2E/DX2 ! ! D134 D(3,1,25,23) -0.0169 estimate D2E/DX2 ! ! D135 D(3,1,25,24) 105.3342 estimate D2E/DX2 ! ! D136 D(3,1,25,26) -20.2076 estimate D2E/DX2 ! ! D137 D(5,1,25,21) -31.034 estimate D2E/DX2 ! ! D138 D(5,1,25,23) -101.7743 estimate D2E/DX2 ! ! D139 D(5,1,25,24) 3.5769 estimate D2E/DX2 ! ! D140 D(5,1,25,26) -121.9649 estimate D2E/DX2 ! ! D141 D(7,1,25,21) 1.9511 estimate D2E/DX2 ! ! D142 D(7,1,25,23) -68.7891 estimate D2E/DX2 ! ! D143 D(7,1,25,24) 36.562 estimate D2E/DX2 ! ! D144 D(7,1,25,26) -88.9798 estimate D2E/DX2 ! ! D145 D(1,2,3,4) 118.1572 estimate D2E/DX2 ! ! D146 D(1,2,3,27) -179.8549 estimate D2E/DX2 ! ! D147 D(1,2,4,27) 178.1004 estimate D2E/DX2 ! ! D148 D(7,3,4,8) -0.0837 estimate D2E/DX2 ! ! D149 D(7,3,4,10) -35.8842 estimate D2E/DX2 ! ! D150 D(7,3,4,16) -53.8985 estimate D2E/DX2 ! ! D151 D(7,3,4,25) 55.4703 estimate D2E/DX2 ! ! D152 D(7,3,4,26) 95.3907 estimate D2E/DX2 ! ! D153 D(7,3,4,32) -145.7364 estimate D2E/DX2 ! ! D154 D(7,3,4,34) -109.2568 estimate D2E/DX2 ! ! D155 D(7,3,4,51) -164.8503 estimate D2E/DX2 ! ! D156 D(9,3,4,8) 36.242 estimate D2E/DX2 ! ! D157 D(9,3,4,10) 0.4415 estimate D2E/DX2 ! ! D158 D(9,3,4,16) -17.5727 estimate D2E/DX2 ! ! D159 D(9,3,4,25) 91.7961 estimate D2E/DX2 ! ! D160 D(9,3,4,26) 131.7164 estimate D2E/DX2 ! ! D161 D(9,3,4,32) -109.4107 estimate D2E/DX2 ! ! D162 D(9,3,4,34) -72.931 estimate D2E/DX2 ! ! D163 D(9,3,4,51) -128.5246 estimate D2E/DX2 ! ! D164 D(31,3,4,8) 145.2078 estimate D2E/DX2 ! ! D165 D(31,3,4,10) 109.4073 estimate D2E/DX2 ! ! D166 D(31,3,4,16) 91.3931 estimate D2E/DX2 ! ! D167 D(31,3,4,25) -159.2381 estimate D2E/DX2 ! ! D168 D(31,3,4,26) -119.3178 estimate D2E/DX2 ! ! D169 D(31,3,4,32) -0.4449 estimate D2E/DX2 ! ! D170 D(31,3,4,34) 36.0348 estimate D2E/DX2 ! ! D171 D(31,3,4,51) -19.5588 estimate D2E/DX2 ! ! D172 D(33,3,4,8) 109.1793 estimate D2E/DX2 ! ! D173 D(33,3,4,10) 73.3788 estimate D2E/DX2 ! ! D174 D(33,3,4,16) 55.3645 estimate D2E/DX2 ! ! D175 D(33,3,4,25) 164.7333 estimate D2E/DX2 ! ! D176 D(33,3,4,26) -155.3463 estimate D2E/DX2 ! ! D177 D(33,3,4,32) -36.4734 estimate D2E/DX2 ! ! D178 D(33,3,4,34) 0.0062 estimate D2E/DX2 ! ! D179 D(33,3,4,51) -55.5873 estimate D2E/DX2 ! ! D180 D(2,3,7,5) -55.8547 estimate D2E/DX2 ! ! D181 D(2,3,7,8) 34.5881 estimate D2E/DX2 ! ! D182 D(2,3,7,12) 48.5046 estimate D2E/DX2 ! ! D183 D(2,3,7,13) 91.1677 estimate D2E/DX2 ! ! D184 D(4,3,7,5) -90.358 estimate D2E/DX2 ! ! D185 D(4,3,7,8) 0.0848 estimate D2E/DX2 ! ! D186 D(4,3,7,12) 14.0013 estimate D2E/DX2 ! ! D187 D(4,3,7,13) 56.6644 estimate D2E/DX2 ! ! D188 D(27,3,7,5) -109.0753 estimate D2E/DX2 ! ! D189 D(27,3,7,8) -18.6324 estimate D2E/DX2 ! ! D190 D(27,3,7,12) -4.7159 estimate D2E/DX2 ! ! D191 D(27,3,7,13) 37.9471 estimate D2E/DX2 ! ! D192 D(31,3,7,5) -175.4264 estimate D2E/DX2 ! ! D193 D(31,3,7,8) -84.9836 estimate D2E/DX2 ! ! D194 D(31,3,7,12) -71.0671 estimate D2E/DX2 ! ! D195 D(31,3,7,13) -28.404 estimate D2E/DX2 ! ! D196 D(33,3,7,5) -178.0195 estimate D2E/DX2 ! ! D197 D(33,3,7,8) -87.5767 estimate D2E/DX2 ! ! D198 D(33,3,7,12) -73.6602 estimate D2E/DX2 ! ! D199 D(33,3,7,13) -30.9971 estimate D2E/DX2 ! ! D200 D(1,3,11,8) -2.1201 estimate D2E/DX2 ! ! D201 D(1,3,11,10) 32.8544 estimate D2E/DX2 ! ! D202 D(1,3,11,13) -56.9417 estimate D2E/DX2 ! ! D203 D(1,3,11,15) -92.5004 estimate D2E/DX2 ! ! D204 D(1,3,11,16) 50.9178 estimate D2E/DX2 ! ! D205 D(1,3,11,34) 106.1864 estimate D2E/DX2 ! ! D206 D(1,3,11,38) 141.8774 estimate D2E/DX2 ! ! D207 D(1,3,11,39) 161.5897 estimate D2E/DX2 ! ! D208 D(2,3,11,8) -38.1143 estimate D2E/DX2 ! ! D209 D(2,3,11,10) -3.1398 estimate D2E/DX2 ! ! D210 D(2,3,11,13) -92.936 estimate D2E/DX2 ! ! D211 D(2,3,11,15) -128.4946 estimate D2E/DX2 ! ! D212 D(2,3,11,16) 14.9236 estimate D2E/DX2 ! ! D213 D(2,3,11,34) 70.1921 estimate D2E/DX2 ! ! D214 D(2,3,11,38) 105.8832 estimate D2E/DX2 ! ! D215 D(2,3,11,39) 125.5955 estimate D2E/DX2 ! ! D216 D(27,3,11,8) -105.9631 estimate D2E/DX2 ! ! D217 D(27,3,11,10) -70.9886 estimate D2E/DX2 ! ! D218 D(27,3,11,13) -160.7847 estimate D2E/DX2 ! ! D219 D(27,3,11,15) 163.6566 estimate D2E/DX2 ! ! D220 D(27,3,11,16) -52.9252 estimate D2E/DX2 ! ! D221 D(27,3,11,34) 2.3434 estimate D2E/DX2 ! ! D222 D(27,3,11,38) 38.0345 estimate D2E/DX2 ! ! D223 D(27,3,11,39) 57.7467 estimate D2E/DX2 ! ! D224 D(31,3,11,8) -143.1056 estimate D2E/DX2 ! ! D225 D(31,3,11,10) -108.1311 estimate D2E/DX2 ! ! D226 D(31,3,11,13) 162.0728 estimate D2E/DX2 ! ! D227 D(31,3,11,15) 126.5141 estimate D2E/DX2 ! ! D228 D(31,3,11,16) -90.0677 estimate D2E/DX2 ! ! D229 D(31,3,11,34) -34.7991 estimate D2E/DX2 ! ! D230 D(31,3,11,38) 0.8919 estimate D2E/DX2 ! ! D231 D(31,3,11,39) 20.6042 estimate D2E/DX2 ! ! D232 D(1,3,17,18) 27.6536 estimate D2E/DX2 ! ! D233 D(1,3,17,20) -3.6168 estimate D2E/DX2 ! ! D234 D(1,3,17,45) 143.6182 estimate D2E/DX2 ! ! D235 D(1,3,17,46) 107.0432 estimate D2E/DX2 ! ! D236 D(2,3,17,18) -8.3365 estimate D2E/DX2 ! ! D237 D(2,3,17,20) -39.607 estimate D2E/DX2 ! ! D238 D(2,3,17,45) 107.628 estimate D2E/DX2 ! ! D239 D(2,3,17,46) 71.053 estimate D2E/DX2 ! ! D240 D(27,3,17,18) -76.1971 estimate D2E/DX2 ! ! D241 D(27,3,17,20) -107.4676 estimate D2E/DX2 ! ! D242 D(27,3,17,45) 39.7675 estimate D2E/DX2 ! ! D243 D(27,3,17,46) 3.1925 estimate D2E/DX2 ! ! D244 D(31,3,17,18) -113.3407 estimate D2E/DX2 ! ! D245 D(31,3,17,20) -144.6112 estimate D2E/DX2 ! ! D246 D(31,3,17,45) 2.6238 estimate D2E/DX2 ! ! D247 D(31,3,17,46) -33.9512 estimate D2E/DX2 ! ! D248 D(7,3,23,21) 0.9366 estimate D2E/DX2 ! ! D249 D(7,3,23,22) -34.635 estimate D2E/DX2 ! ! D250 D(7,3,23,47) -107.5969 estimate D2E/DX2 ! ! D251 D(7,3,23,50) -144.6414 estimate D2E/DX2 ! ! D252 D(9,3,23,21) 37.2542 estimate D2E/DX2 ! ! D253 D(9,3,23,22) 1.6826 estimate D2E/DX2 ! ! D254 D(9,3,23,47) -71.2793 estimate D2E/DX2 ! ! D255 D(9,3,23,50) -108.3238 estimate D2E/DX2 ! ! D256 D(31,3,23,21) 146.2671 estimate D2E/DX2 ! ! D257 D(31,3,23,22) 110.6954 estimate D2E/DX2 ! ! D258 D(31,3,23,47) 37.7336 estimate D2E/DX2 ! ! D259 D(31,3,23,50) 0.689 estimate D2E/DX2 ! ! D260 D(33,3,23,21) 110.2231 estimate D2E/DX2 ! ! D261 D(33,3,23,22) 74.6515 estimate D2E/DX2 ! ! D262 D(33,3,23,47) 1.6897 estimate D2E/DX2 ! ! D263 D(33,3,23,50) -35.3549 estimate D2E/DX2 ! ! D264 D(1,3,27,28) -179.8737 estimate D2E/DX2 ! ! D265 D(1,3,27,29) 180.0 estimate D2E/DX2 ! ! D266 D(1,3,27,30) -120.1819 estimate D2E/DX2 ! ! D267 D(1,3,27,32) -59.2962 estimate D2E/DX2 ! ! D268 D(1,3,27,34) -93.4802 estimate D2E/DX2 ! ! D269 D(1,3,27,51) -39.2819 estimate D2E/DX2 ! ! D270 D(7,3,27,28) -119.9805 estimate D2E/DX2 ! ! D271 D(7,3,27,29) -120.1068 estimate D2E/DX2 ! ! D272 D(7,3,27,30) -60.2887 estimate D2E/DX2 ! ! D273 D(7,3,27,32) 0.597 estimate D2E/DX2 ! ! D274 D(7,3,27,34) -33.587 estimate D2E/DX2 ! ! D275 D(7,3,27,51) 20.6113 estimate D2E/DX2 ! ! D276 D(9,3,27,28) -79.2648 estimate D2E/DX2 ! ! D277 D(9,3,27,29) -79.3911 estimate D2E/DX2 ! ! D278 D(9,3,27,30) -19.573 estimate D2E/DX2 ! ! D279 D(9,3,27,32) 41.3127 estimate D2E/DX2 ! ! D280 D(9,3,27,34) 7.1287 estimate D2E/DX2 ! ! D281 D(9,3,27,51) 61.327 estimate D2E/DX2 ! ! D282 D(11,3,27,28) -88.7096 estimate D2E/DX2 ! ! D283 D(11,3,27,29) -88.8359 estimate D2E/DX2 ! ! D284 D(11,3,27,30) -29.0178 estimate D2E/DX2 ! ! D285 D(11,3,27,32) 31.8679 estimate D2E/DX2 ! ! D286 D(11,3,27,34) -2.3161 estimate D2E/DX2 ! ! D287 D(11,3,27,51) 51.8822 estimate D2E/DX2 ! ! D288 D(1,3,29,28) -0.085 estimate D2E/DX2 ! ! D289 D(1,3,29,30) -30.117 estimate D2E/DX2 ! ! D290 D(1,3,29,35) -118.4189 estimate D2E/DX2 ! ! D291 D(1,3,29,37) -89.6849 estimate D2E/DX2 ! ! D292 D(2,3,29,28) 0.0 estimate D2E/DX2 ! ! D293 D(2,3,29,30) -30.032 estimate D2E/DX2 ! ! D294 D(2,3,29,35) -118.3339 estimate D2E/DX2 ! ! D295 D(2,3,29,37) -89.5999 estimate D2E/DX2 ! ! D296 D(4,3,29,28) 30.032 estimate D2E/DX2 ! ! D297 D(4,3,29,30) 0.0 estimate D2E/DX2 ! ! D298 D(4,3,29,35) -88.3019 estimate D2E/DX2 ! ! D299 D(4,3,29,37) -59.5679 estimate D2E/DX2 ! ! D300 D(7,3,29,28) 118.189 estimate D2E/DX2 ! ! D301 D(7,3,29,30) 88.1571 estimate D2E/DX2 ! ! D302 D(7,3,29,35) -0.1448 estimate D2E/DX2 ! ! D303 D(7,3,29,37) 28.5891 estimate D2E/DX2 ! ! D304 D(9,3,29,28) 118.3339 estimate D2E/DX2 ! ! D305 D(9,3,29,30) 88.3019 estimate D2E/DX2 ! ! D306 D(9,3,29,35) 0.0 estimate D2E/DX2 ! ! D307 D(9,3,29,37) 28.7339 estimate D2E/DX2 ! ! D308 D(11,3,29,28) 90.0264 estimate D2E/DX2 ! ! D309 D(11,3,29,30) 59.9944 estimate D2E/DX2 ! ! D310 D(11,3,29,35) -28.3075 estimate D2E/DX2 ! ! D311 D(11,3,29,37) 0.4264 estimate D2E/DX2 ! ! D312 D(1,3,33,29) 113.1395 estimate D2E/DX2 ! ! D313 D(1,3,33,34) 21.8516 estimate D2E/DX2 ! ! D314 D(1,3,33,35) 114.2597 estimate D2E/DX2 ! ! D315 D(1,3,33,37) 50.2179 estimate D2E/DX2 ! ! D316 D(1,3,33,38) -13.32 estimate D2E/DX2 ! ! D317 D(1,3,33,39) -33.7665 estimate D2E/DX2 ! ! D318 D(2,3,33,29) 76.8623 estimate D2E/DX2 ! ! D319 D(2,3,33,34) -14.4256 estimate D2E/DX2 ! ! D320 D(2,3,33,35) 77.9824 estimate D2E/DX2 ! ! D321 D(2,3,33,37) 13.9406 estimate D2E/DX2 ! ! D322 D(2,3,33,38) -49.5973 estimate D2E/DX2 ! ! D323 D(2,3,33,39) -70.0438 estimate D2E/DX2 ! ! D324 D(4,3,33,29) 91.2816 estimate D2E/DX2 ! ! D325 D(4,3,33,34) -0.0062 estimate D2E/DX2 ! ! D326 D(4,3,33,35) 92.4018 estimate D2E/DX2 ! ! D327 D(4,3,33,37) 28.36 estimate D2E/DX2 ! ! D328 D(4,3,33,38) -35.1779 estimate D2E/DX2 ! ! D329 D(4,3,33,39) -55.6244 estimate D2E/DX2 ! ! D330 D(7,3,33,29) -179.737 estimate D2E/DX2 ! ! D331 D(7,3,33,34) 88.9752 estimate D2E/DX2 ! ! D332 D(7,3,33,35) -178.6168 estimate D2E/DX2 ! ! D333 D(7,3,33,37) 117.3414 estimate D2E/DX2 ! ! D334 D(7,3,33,38) 53.8035 estimate D2E/DX2 ! ! D335 D(7,3,33,39) 33.357 estimate D2E/DX2 ! ! D336 D(9,3,33,29) -179.4313 estimate D2E/DX2 ! ! D337 D(9,3,33,34) 89.2808 estimate D2E/DX2 ! ! D338 D(9,3,33,35) -178.3111 estimate D2E/DX2 ! ! D339 D(9,3,33,37) 117.6471 estimate D2E/DX2 ! ! D340 D(9,3,33,38) 54.1092 estimate D2E/DX2 ! ! D341 D(9,3,33,39) 33.6627 estimate D2E/DX2 ! ! D342 D(2,4,8,6) 56.7435 estimate D2E/DX2 ! ! D343 D(2,4,8,7) -34.4051 estimate D2E/DX2 ! ! D344 D(2,4,8,12) -47.2173 estimate D2E/DX2 ! ! D345 D(2,4,8,13) -88.76 estimate D2E/DX2 ! ! D346 D(2,4,8,14) 159.5926 estimate D2E/DX2 ! ! D347 D(2,4,8,20) -160.2792 estimate D2E/DX2 ! ! D348 D(2,4,8,21) 145.9326 estimate D2E/DX2 ! ! D349 D(3,4,8,6) 91.2321 estimate D2E/DX2 ! ! D350 D(3,4,8,7) 0.0835 estimate D2E/DX2 ! ! D351 D(3,4,8,12) -12.7286 estimate D2E/DX2 ! ! D352 D(3,4,8,13) -54.2714 estimate D2E/DX2 ! ! D353 D(3,4,8,14) -165.9187 estimate D2E/DX2 ! ! D354 D(3,4,8,20) -125.7906 estimate D2E/DX2 ! ! D355 D(3,4,8,21) -179.5788 estimate D2E/DX2 ! ! D356 D(23,4,8,6) -90.2214 estimate D2E/DX2 ! ! D357 D(23,4,8,7) 178.63 estimate D2E/DX2 ! ! D358 D(23,4,8,12) 165.8179 estimate D2E/DX2 ! ! D359 D(23,4,8,13) 124.2752 estimate D2E/DX2 ! ! D360 D(23,4,8,14) 12.6278 estimate D2E/DX2 ! ! D361 D(23,4,8,20) 52.756 estimate D2E/DX2 ! ! D362 D(23,4,8,21) -1.0322 estimate D2E/DX2 ! ! D363 D(26,4,8,6) -56.3412 estimate D2E/DX2 ! ! D364 D(26,4,8,7) -147.4898 estimate D2E/DX2 ! ! D365 D(26,4,8,12) -160.302 estimate D2E/DX2 ! ! D366 D(26,4,8,13) 158.1553 estimate D2E/DX2 ! ! D367 D(26,4,8,14) 46.5079 estimate D2E/DX2 ! ! D368 D(26,4,8,20) 86.6361 estimate D2E/DX2 ! ! D369 D(26,4,8,21) 32.8479 estimate D2E/DX2 ! ! D370 D(27,4,8,6) 111.4434 estimate D2E/DX2 ! ! D371 D(27,4,8,7) 20.2948 estimate D2E/DX2 ! ! D372 D(27,4,8,12) 7.4827 estimate D2E/DX2 ! ! D373 D(27,4,8,13) -34.0601 estimate D2E/DX2 ! ! D374 D(27,4,8,14) -145.7074 estimate D2E/DX2 ! ! D375 D(27,4,8,20) -105.5792 estimate D2E/DX2 ! ! D376 D(27,4,8,21) -159.3674 estimate D2E/DX2 ! ! D377 D(32,4,8,6) -176.5628 estimate D2E/DX2 ! ! D378 D(32,4,8,7) 92.2886 estimate D2E/DX2 ! ! D379 D(32,4,8,12) 79.4764 estimate D2E/DX2 ! ! D380 D(32,4,8,13) 37.9337 estimate D2E/DX2 ! ! D381 D(32,4,8,14) -73.7137 estimate D2E/DX2 ! ! D382 D(32,4,8,20) -33.5855 estimate D2E/DX2 ! ! D383 D(32,4,8,21) -87.3737 estimate D2E/DX2 ! ! D384 D(34,4,8,6) -178.4576 estimate D2E/DX2 ! ! D385 D(34,4,8,7) 90.3938 estimate D2E/DX2 ! ! D386 D(34,4,8,12) 77.5817 estimate D2E/DX2 ! ! D387 D(34,4,8,13) 36.0389 estimate D2E/DX2 ! ! D388 D(34,4,8,14) -75.6084 estimate D2E/DX2 ! ! D389 D(34,4,8,20) -35.4802 estimate D2E/DX2 ! ! D390 D(34,4,8,21) -89.2684 estimate D2E/DX2 ! ! D391 D(51,4,8,6) -113.07 estimate D2E/DX2 ! ! D392 D(51,4,8,7) 155.7814 estimate D2E/DX2 ! ! D393 D(51,4,8,12) 142.9692 estimate D2E/DX2 ! ! D394 D(51,4,8,13) 101.4265 estimate D2E/DX2 ! ! D395 D(51,4,8,14) -10.2209 estimate D2E/DX2 ! ! D396 D(51,4,8,20) 29.9073 estimate D2E/DX2 ! ! D397 D(51,4,8,21) -23.8809 estimate D2E/DX2 ! ! D398 D(1,4,11,7) 1.1954 estimate D2E/DX2 ! ! D399 D(1,4,11,9) -32.9853 estimate D2E/DX2 ! ! D400 D(1,4,11,13) 54.0716 estimate D2E/DX2 ! ! D401 D(1,4,11,15) 93.5237 estimate D2E/DX2 ! ! D402 D(1,4,11,17) 126.4293 estimate D2E/DX2 ! ! D403 D(1,4,11,33) -108.8669 estimate D2E/DX2 ! ! D404 D(1,4,11,38) -145.3371 estimate D2E/DX2 ! ! D405 D(1,4,11,39) -164.9469 estimate D2E/DX2 ! ! D406 D(2,4,11,7) 37.1814 estimate D2E/DX2 ! ! D407 D(2,4,11,9) 3.0008 estimate D2E/DX2 ! ! D408 D(2,4,11,13) 90.0576 estimate D2E/DX2 ! ! D409 D(2,4,11,15) 129.5097 estimate D2E/DX2 ! ! D410 D(2,4,11,17) 162.4153 estimate D2E/DX2 ! ! D411 D(2,4,11,33) -72.8808 estimate D2E/DX2 ! ! D412 D(2,4,11,38) -109.3511 estimate D2E/DX2 ! ! D413 D(2,4,11,39) -128.9609 estimate D2E/DX2 ! ! D414 D(23,4,11,7) -126.3907 estimate D2E/DX2 ! ! D415 D(23,4,11,9) -160.5713 estimate D2E/DX2 ! ! D416 D(23,4,11,13) -73.5145 estimate D2E/DX2 ! ! D417 D(23,4,11,15) -34.0624 estimate D2E/DX2 ! ! D418 D(23,4,11,17) -1.1568 estimate D2E/DX2 ! ! D419 D(23,4,11,33) 123.547 estimate D2E/DX2 ! ! D420 D(23,4,11,38) 87.0768 estimate D2E/DX2 ! ! D421 D(23,4,11,39) 67.467 estimate D2E/DX2 ! ! D422 D(25,4,11,7) -55.0844 estimate D2E/DX2 ! ! D423 D(25,4,11,9) -89.2651 estimate D2E/DX2 ! ! D424 D(25,4,11,13) -2.2082 estimate D2E/DX2 ! ! D425 D(25,4,11,15) 37.2439 estimate D2E/DX2 ! ! D426 D(25,4,11,17) 70.1495 estimate D2E/DX2 ! ! D427 D(25,4,11,33) -165.1467 estimate D2E/DX2 ! ! D428 D(25,4,11,38) 158.3831 estimate D2E/DX2 ! ! D429 D(25,4,11,39) 138.7733 estimate D2E/DX2 ! ! D430 D(26,4,11,7) -97.9298 estimate D2E/DX2 ! ! D431 D(26,4,11,9) -132.1104 estimate D2E/DX2 ! ! D432 D(26,4,11,13) -45.0536 estimate D2E/DX2 ! ! D433 D(26,4,11,15) -5.6015 estimate D2E/DX2 ! ! D434 D(26,4,11,17) 27.3041 estimate D2E/DX2 ! ! D435 D(26,4,11,33) 152.0079 estimate D2E/DX2 ! ! D436 D(26,4,11,38) 115.5377 estimate D2E/DX2 ! ! D437 D(26,4,11,39) 95.9279 estimate D2E/DX2 ! ! D438 D(27,4,11,7) 107.2417 estimate D2E/DX2 ! ! D439 D(27,4,11,9) 73.061 estimate D2E/DX2 ! ! D440 D(27,4,11,13) 160.1179 estimate D2E/DX2 ! ! D441 D(27,4,11,15) -160.43 estimate D2E/DX2 ! ! D442 D(27,4,11,17) -127.5244 estimate D2E/DX2 ! ! D443 D(27,4,11,33) -2.8206 estimate D2E/DX2 ! ! D444 D(27,4,11,38) -39.2908 estimate D2E/DX2 ! ! D445 D(27,4,11,39) -58.9006 estimate D2E/DX2 ! ! D446 D(32,4,11,7) 146.1857 estimate D2E/DX2 ! ! D447 D(32,4,11,9) 112.005 estimate D2E/DX2 ! ! D448 D(32,4,11,13) -160.9381 estimate D2E/DX2 ! ! D449 D(32,4,11,15) -121.486 estimate D2E/DX2 ! ! D450 D(32,4,11,17) -88.5804 estimate D2E/DX2 ! ! D451 D(32,4,11,33) 36.1234 estimate D2E/DX2 ! ! D452 D(32,4,11,38) -0.3468 estimate D2E/DX2 ! ! D453 D(32,4,11,39) -19.9566 estimate D2E/DX2 ! ! D454 D(51,4,11,7) 164.7031 estimate D2E/DX2 ! ! D455 D(51,4,11,9) 130.5225 estimate D2E/DX2 ! ! D456 D(51,4,11,13) -142.4207 estimate D2E/DX2 ! ! D457 D(51,4,11,15) -102.9686 estimate D2E/DX2 ! ! D458 D(51,4,11,17) -70.063 estimate D2E/DX2 ! ! D459 D(51,4,11,33) 54.6409 estimate D2E/DX2 ! ! D460 D(51,4,11,38) 18.1706 estimate D2E/DX2 ! ! D461 D(51,4,11,39) -1.4392 estimate D2E/DX2 ! ! D462 D(1,4,16,17) -72.931 estimate D2E/DX2 ! ! D463 D(1,4,16,18) -31.5861 estimate D2E/DX2 ! ! D464 D(1,4,16,20) 0.3998 estimate D2E/DX2 ! ! D465 D(1,4,16,21) 55.6505 estimate D2E/DX2 ! ! D466 D(1,4,16,22) 92.0919 estimate D2E/DX2 ! ! D467 D(1,4,16,40) -161.4048 estimate D2E/DX2 ! ! D468 D(1,4,16,46) -143.4285 estimate D2E/DX2 ! ! D469 D(1,4,16,47) 163.1032 estimate D2E/DX2 ! ! D470 D(2,4,16,17) -35.6019 estimate D2E/DX2 ! ! D471 D(2,4,16,18) 5.743 estimate D2E/DX2 ! ! D472 D(2,4,16,20) 37.7289 estimate D2E/DX2 ! ! D473 D(2,4,16,21) 92.9796 estimate D2E/DX2 ! ! D474 D(2,4,16,22) 129.4211 estimate D2E/DX2 ! ! D475 D(2,4,16,40) -124.0756 estimate D2E/DX2 ! ! D476 D(2,4,16,46) -106.0994 estimate D2E/DX2 ! ! D477 D(2,4,16,47) -159.5677 estimate D2E/DX2 ! ! D478 D(3,4,16,17) -3.4084 estimate D2E/DX2 ! ! D479 D(3,4,16,18) 37.9365 estimate D2E/DX2 ! ! D480 D(3,4,16,20) 69.9225 estimate D2E/DX2 ! ! D481 D(3,4,16,21) 125.1732 estimate D2E/DX2 ! ! D482 D(3,4,16,22) 161.6146 estimate D2E/DX2 ! ! D483 D(3,4,16,40) -91.8821 estimate D2E/DX2 ! ! D484 D(3,4,16,46) -73.9059 estimate D2E/DX2 ! ! D485 D(3,4,16,47) -127.3742 estimate D2E/DX2 ! ! D486 D(25,4,16,17) -129.1135 estimate D2E/DX2 ! ! D487 D(25,4,16,18) -87.7686 estimate D2E/DX2 ! ! D488 D(25,4,16,20) -55.7827 estimate D2E/DX2 ! ! D489 D(25,4,16,21) -0.532 estimate D2E/DX2 ! ! D490 D(25,4,16,22) 35.9095 estimate D2E/DX2 ! ! D491 D(25,4,16,40) 142.4128 estimate D2E/DX2 ! ! D492 D(25,4,16,46) 160.389 estimate D2E/DX2 ! ! D493 D(25,4,16,47) 106.9207 estimate D2E/DX2 ! ! D494 D(26,4,16,17) -167.4803 estimate D2E/DX2 ! ! D495 D(26,4,16,18) -126.1353 estimate D2E/DX2 ! ! D496 D(26,4,16,20) -94.1494 estimate D2E/DX2 ! ! D497 D(26,4,16,21) -38.8987 estimate D2E/DX2 ! ! D498 D(26,4,16,22) -2.4573 estimate D2E/DX2 ! ! D499 D(26,4,16,40) 104.046 estimate D2E/DX2 ! ! D500 D(26,4,16,46) 122.0222 estimate D2E/DX2 ! ! D501 D(26,4,16,47) 68.554 estimate D2E/DX2 ! ! D502 D(27,4,16,17) 66.3738 estimate D2E/DX2 ! ! D503 D(27,4,16,18) 107.7188 estimate D2E/DX2 ! ! D504 D(27,4,16,20) 139.7047 estimate D2E/DX2 ! ! D505 D(27,4,16,21) -165.0446 estimate D2E/DX2 ! ! D506 D(27,4,16,22) -128.6032 estimate D2E/DX2 ! ! D507 D(27,4,16,40) -22.0999 estimate D2E/DX2 ! ! D508 D(27,4,16,46) -4.1237 estimate D2E/DX2 ! ! D509 D(27,4,16,47) -57.5919 estimate D2E/DX2 ! ! D510 D(32,4,16,17) 89.4979 estimate D2E/DX2 ! ! D511 D(32,4,16,18) 130.8428 estimate D2E/DX2 ! ! D512 D(32,4,16,20) 162.8288 estimate D2E/DX2 ! ! D513 D(32,4,16,21) -141.9205 estimate D2E/DX2 ! ! D514 D(32,4,16,22) -105.4791 estimate D2E/DX2 ! ! D515 D(32,4,16,40) 1.0242 estimate D2E/DX2 ! ! D516 D(32,4,16,46) 19.0004 estimate D2E/DX2 ! ! D517 D(32,4,16,47) -34.4679 estimate D2E/DX2 ! ! D518 D(51,4,16,17) 123.4973 estimate D2E/DX2 ! ! D519 D(51,4,16,18) 164.8423 estimate D2E/DX2 ! ! D520 D(51,4,16,20) -163.1718 estimate D2E/DX2 ! ! D521 D(51,4,16,21) -107.9211 estimate D2E/DX2 ! ! D522 D(51,4,16,22) -71.4797 estimate D2E/DX2 ! ! D523 D(51,4,16,40) 35.0236 estimate D2E/DX2 ! ! D524 D(51,4,16,46) 52.9998 estimate D2E/DX2 ! ! D525 D(51,4,16,47) -0.4684 estimate D2E/DX2 ! ! D526 D(1,4,23,21) -54.538 estimate D2E/DX2 ! ! D527 D(1,4,23,22) -90.0979 estimate D2E/DX2 ! ! D528 D(1,4,23,47) -163.0728 estimate D2E/DX2 ! ! D529 D(1,4,23,50) 159.858 estimate D2E/DX2 ! ! D530 D(2,4,23,21) -91.7312 estimate D2E/DX2 ! ! D531 D(2,4,23,22) -127.2911 estimate D2E/DX2 ! ! D532 D(2,4,23,47) 159.734 estimate D2E/DX2 ! ! D533 D(2,4,23,50) 122.6648 estimate D2E/DX2 ! ! D534 D(8,4,23,21) 1.0395 estimate D2E/DX2 ! ! D535 D(8,4,23,22) -34.5204 estimate D2E/DX2 ! ! D536 D(8,4,23,47) -107.4953 estimate D2E/DX2 ! ! D537 D(8,4,23,50) -144.5645 estimate D2E/DX2 ! ! D538 D(10,4,23,21) 36.8187 estimate D2E/DX2 ! ! D539 D(10,4,23,22) 1.2587 estimate D2E/DX2 ! ! D540 D(10,4,23,47) -71.7161 estimate D2E/DX2 ! ! D541 D(10,4,23,50) -108.7854 estimate D2E/DX2 ! ! D542 D(11,4,23,21) 57.0564 estimate D2E/DX2 ! ! D543 D(11,4,23,22) 21.4965 estimate D2E/DX2 ! ! D544 D(11,4,23,47) -51.4784 estimate D2E/DX2 ! ! D545 D(11,4,23,50) -88.5476 estimate D2E/DX2 ! ! D546 D(27,4,23,21) 166.7892 estimate D2E/DX2 ! ! D547 D(27,4,23,22) 131.2293 estimate D2E/DX2 ! ! D548 D(27,4,23,47) 58.2545 estimate D2E/DX2 ! ! D549 D(27,4,23,50) 21.1852 estimate D2E/DX2 ! ! D550 D(32,4,23,21) 146.7291 estimate D2E/DX2 ! ! D551 D(32,4,23,22) 111.1692 estimate D2E/DX2 ! ! D552 D(32,4,23,47) 38.1943 estimate D2E/DX2 ! ! D553 D(32,4,23,50) 1.1251 estimate D2E/DX2 ! ! D554 D(34,4,23,21) 110.2061 estimate D2E/DX2 ! ! D555 D(34,4,23,22) 74.6462 estimate D2E/DX2 ! ! D556 D(34,4,23,47) 1.6713 estimate D2E/DX2 ! ! D557 D(34,4,23,50) -35.3979 estimate D2E/DX2 ! ! D558 D(2,4,25,6) -55.1567 estimate D2E/DX2 ! ! D559 D(2,4,25,21) -144.1978 estimate D2E/DX2 ! ! D560 D(2,4,25,24) -157.3922 estimate D2E/DX2 ! ! D561 D(3,4,25,6) -34.8426 estimate D2E/DX2 ! ! D562 D(3,4,25,21) -123.8837 estimate D2E/DX2 ! ! D563 D(3,4,25,24) -137.078 estimate D2E/DX2 ! ! D564 D(10,4,25,6) 55.0262 estimate D2E/DX2 ! ! D565 D(10,4,25,21) -34.0149 estimate D2E/DX2 ! ! D566 D(10,4,25,24) -47.2092 estimate D2E/DX2 ! ! D567 D(11,4,25,6) 36.0794 estimate D2E/DX2 ! ! D568 D(11,4,25,21) -52.9618 estimate D2E/DX2 ! ! D569 D(11,4,25,24) -66.1561 estimate D2E/DX2 ! ! D570 D(16,4,25,6) 89.5644 estimate D2E/DX2 ! ! D571 D(16,4,25,21) 0.5233 estimate D2E/DX2 ! ! D572 D(16,4,25,24) -12.6711 estimate D2E/DX2 ! ! D573 D(27,4,25,6) -112.8595 estimate D2E/DX2 ! ! D574 D(27,4,25,21) 158.0993 estimate D2E/DX2 ! ! D575 D(27,4,25,24) 144.905 estimate D2E/DX2 ! ! D576 D(32,4,25,6) -179.4527 estimate D2E/DX2 ! ! D577 D(32,4,25,21) 91.5062 estimate D2E/DX2 ! ! D578 D(32,4,25,24) 78.3119 estimate D2E/DX2 ! ! D579 D(34,4,25,6) 117.4605 estimate D2E/DX2 ! ! D580 D(34,4,25,21) 28.4194 estimate D2E/DX2 ! ! D581 D(34,4,25,24) 15.2251 estimate D2E/DX2 ! ! D582 D(51,4,25,6) -179.3588 estimate D2E/DX2 ! ! D583 D(51,4,25,21) 91.6001 estimate D2E/DX2 ! ! D584 D(51,4,25,24) 78.4058 estimate D2E/DX2 ! ! D585 D(1,4,27,28) 178.2255 estimate D2E/DX2 ! ! D586 D(1,4,27,29) 116.9605 estimate D2E/DX2 ! ! D587 D(1,4,27,30) 180.0 estimate D2E/DX2 ! ! D588 D(1,4,27,31) 59.9282 estimate D2E/DX2 ! ! D589 D(1,4,27,33) 93.8883 estimate D2E/DX2 ! ! D590 D(8,4,27,28) 116.8254 estimate D2E/DX2 ! ! D591 D(8,4,27,29) 55.5603 estimate D2E/DX2 ! ! D592 D(8,4,27,30) 118.5999 estimate D2E/DX2 ! ! D593 D(8,4,27,31) -1.4719 estimate D2E/DX2 ! ! D594 D(8,4,27,33) 32.4881 estimate D2E/DX2 ! ! D595 D(10,4,27,28) 75.6196 estimate D2E/DX2 ! ! D596 D(10,4,27,29) 14.3546 estimate D2E/DX2 ! ! D597 D(10,4,27,30) 77.3941 estimate D2E/DX2 ! ! D598 D(10,4,27,31) -42.6776 estimate D2E/DX2 ! ! D599 D(10,4,27,33) -8.7176 estimate D2E/DX2 ! ! D600 D(11,4,27,28) 87.0326 estimate D2E/DX2 ! ! D601 D(11,4,27,29) 25.7676 estimate D2E/DX2 ! ! D602 D(11,4,27,30) 88.8071 estimate D2E/DX2 ! ! D603 D(11,4,27,31) -31.2646 estimate D2E/DX2 ! ! D604 D(11,4,27,33) 2.6954 estimate D2E/DX2 ! ! D605 D(16,4,27,28) 34.0639 estimate D2E/DX2 ! ! D606 D(16,4,27,29) -27.2011 estimate D2E/DX2 ! ! D607 D(16,4,27,30) 35.8384 estimate D2E/DX2 ! ! D608 D(16,4,27,31) -84.2334 estimate D2E/DX2 ! ! D609 D(16,4,27,33) -50.2733 estimate D2E/DX2 ! ! D610 D(23,4,27,28) -37.6117 estimate D2E/DX2 ! ! D611 D(23,4,27,29) -98.8767 estimate D2E/DX2 ! ! D612 D(23,4,27,30) -35.8372 estimate D2E/DX2 ! ! D613 D(23,4,27,31) -155.9089 estimate D2E/DX2 ! ! D614 D(23,4,27,33) -121.9489 estimate D2E/DX2 ! ! D615 D(25,4,27,28) -118.9486 estimate D2E/DX2 ! ! D616 D(25,4,27,29) 179.7864 estimate D2E/DX2 ! ! D617 D(25,4,27,30) -117.1741 estimate D2E/DX2 ! ! D618 D(25,4,27,31) 122.7542 estimate D2E/DX2 ! ! D619 D(25,4,27,33) 156.7142 estimate D2E/DX2 ! ! D620 D(26,4,27,28) -77.2663 estimate D2E/DX2 ! ! D621 D(26,4,27,29) -138.5314 estimate D2E/DX2 ! ! D622 D(26,4,27,30) -75.4918 estimate D2E/DX2 ! ! D623 D(26,4,27,31) 164.4364 estimate D2E/DX2 ! ! D624 D(26,4,27,33) -161.6036 estimate D2E/DX2 ! ! D625 D(1,4,30,28) 1.1517 estimate D2E/DX2 ! ! D626 D(1,4,30,29) 31.5023 estimate D2E/DX2 ! ! D627 D(1,4,30,36) 120.6519 estimate D2E/DX2 ! ! D628 D(1,4,30,37) 90.4338 estimate D2E/DX2 ! ! D629 D(1,4,30,42) 151.2669 estimate D2E/DX2 ! ! D630 D(1,4,30,49) -148.4126 estimate D2E/DX2 ! ! D631 D(1,4,30,52) -117.8939 estimate D2E/DX2 ! ! D632 D(2,4,30,28) 0.0 estimate D2E/DX2 ! ! D633 D(2,4,30,29) 30.3506 estimate D2E/DX2 ! ! D634 D(2,4,30,36) 119.5002 estimate D2E/DX2 ! ! D635 D(2,4,30,37) 89.2821 estimate D2E/DX2 ! ! D636 D(2,4,30,42) 150.1152 estimate D2E/DX2 ! ! D637 D(2,4,30,49) -149.5643 estimate D2E/DX2 ! ! D638 D(2,4,30,52) -119.0456 estimate D2E/DX2 ! ! D639 D(3,4,30,28) -30.3506 estimate D2E/DX2 ! ! D640 D(3,4,30,29) 0.0 estimate D2E/DX2 ! ! D641 D(3,4,30,36) 89.1496 estimate D2E/DX2 ! ! D642 D(3,4,30,37) 58.9315 estimate D2E/DX2 ! ! D643 D(3,4,30,42) 119.7646 estimate D2E/DX2 ! ! D644 D(3,4,30,49) -179.9149 estimate D2E/DX2 ! ! D645 D(3,4,30,52) -149.3962 estimate D2E/DX2 ! ! D646 D(8,4,30,28) -119.5344 estimate D2E/DX2 ! ! D647 D(8,4,30,29) -89.1838 estimate D2E/DX2 ! ! D648 D(8,4,30,36) -0.0342 estimate D2E/DX2 ! ! D649 D(8,4,30,37) -30.2523 estimate D2E/DX2 ! ! D650 D(8,4,30,42) 30.5808 estimate D2E/DX2 ! ! D651 D(8,4,30,49) 90.9013 estimate D2E/DX2 ! ! D652 D(8,4,30,52) 121.4199 estimate D2E/DX2 ! ! D653 D(10,4,30,28) -119.6794 estimate D2E/DX2 ! ! D654 D(10,4,30,29) -89.3287 estimate D2E/DX2 ! ! D655 D(10,4,30,36) -0.1791 estimate D2E/DX2 ! ! D656 D(10,4,30,37) -30.3972 estimate D2E/DX2 ! ! D657 D(10,4,30,42) 30.4358 estimate D2E/DX2 ! ! D658 D(10,4,30,49) 90.7564 estimate D2E/DX2 ! ! D659 D(10,4,30,52) 121.275 estimate D2E/DX2 ! ! D660 D(11,4,30,28) -89.8117 estimate D2E/DX2 ! ! D661 D(11,4,30,29) -59.4611 estimate D2E/DX2 ! ! D662 D(11,4,30,36) 29.6885 estimate D2E/DX2 ! ! D663 D(11,4,30,37) -0.5296 estimate D2E/DX2 ! ! D664 D(11,4,30,42) 60.3035 estimate D2E/DX2 ! ! D665 D(11,4,30,49) 120.624 estimate D2E/DX2 ! ! D666 D(11,4,30,52) 151.1427 estimate D2E/DX2 ! ! D667 D(16,4,30,28) -149.3654 estimate D2E/DX2 ! ! D668 D(16,4,30,29) -119.0147 estimate D2E/DX2 ! ! D669 D(16,4,30,36) -29.8651 estimate D2E/DX2 ! ! D670 D(16,4,30,37) -60.0832 estimate D2E/DX2 ! ! D671 D(16,4,30,42) 0.7498 estimate D2E/DX2 ! ! D672 D(16,4,30,49) 61.0704 estimate D2E/DX2 ! ! D673 D(16,4,30,52) 91.589 estimate D2E/DX2 ! ! D674 D(23,4,30,28) 151.0836 estimate D2E/DX2 ! ! D675 D(23,4,30,29) -178.5658 estimate D2E/DX2 ! ! D676 D(23,4,30,36) -89.4162 estimate D2E/DX2 ! ! D677 D(23,4,30,37) -119.6343 estimate D2E/DX2 ! ! D678 D(23,4,30,42) -58.8012 estimate D2E/DX2 ! ! D679 D(23,4,30,49) 1.5193 estimate D2E/DX2 ! ! D680 D(23,4,30,52) 32.0379 estimate D2E/DX2 ! ! D681 D(25,4,30,28) 120.3552 estimate D2E/DX2 ! ! D682 D(25,4,30,29) 150.7058 estimate D2E/DX2 ! ! D683 D(25,4,30,36) -120.1446 estimate D2E/DX2 ! ! D684 D(25,4,30,37) -150.3627 estimate D2E/DX2 ! ! D685 D(25,4,30,42) -89.5296 estimate D2E/DX2 ! ! D686 D(25,4,30,49) -29.2091 estimate D2E/DX2 ! ! D687 D(25,4,30,52) 1.3095 estimate D2E/DX2 ! ! D688 D(26,4,30,28) 120.9263 estimate D2E/DX2 ! ! D689 D(26,4,30,29) 151.277 estimate D2E/DX2 ! ! D690 D(26,4,30,36) -119.5734 estimate D2E/DX2 ! ! D691 D(26,4,30,37) -149.7915 estimate D2E/DX2 ! ! D692 D(26,4,30,42) -88.9585 estimate D2E/DX2 ! ! D693 D(26,4,30,49) -28.6379 estimate D2E/DX2 ! ! D694 D(26,4,30,52) 1.8807 estimate D2E/DX2 ! ! D695 D(1,4,34,30) -114.1853 estimate D2E/DX2 ! ! D696 D(1,4,34,33) -23.4792 estimate D2E/DX2 ! ! D697 D(1,4,34,36) -113.1069 estimate D2E/DX2 ! ! D698 D(1,4,34,37) -49.597 estimate D2E/DX2 ! ! D699 D(1,4,34,38) 10.7247 estimate D2E/DX2 ! ! D700 D(1,4,34,39) 30.5808 estimate D2E/DX2 ! ! D701 D(1,4,34,40) 119.7041 estimate D2E/DX2 ! ! D702 D(1,4,34,42) -178.3495 estimate D2E/DX2 ! ! D703 D(1,4,34,46) 101.8704 estimate D2E/DX2 ! ! D704 D(1,4,34,47) 154.0383 estimate D2E/DX2 ! ! D705 D(2,4,34,30) -75.8674 estimate D2E/DX2 ! ! D706 D(2,4,34,33) 14.8388 estimate D2E/DX2 ! ! D707 D(2,4,34,36) -74.7889 estimate D2E/DX2 ! ! D708 D(2,4,34,37) -11.279 estimate D2E/DX2 ! ! D709 D(2,4,34,38) 49.0427 estimate D2E/DX2 ! ! D710 D(2,4,34,39) 68.8987 estimate D2E/DX2 ! ! D711 D(2,4,34,40) 158.0221 estimate D2E/DX2 ! ! D712 D(2,4,34,42) -140.0316 estimate D2E/DX2 ! ! D713 D(2,4,34,46) 140.1883 estimate D2E/DX2 ! ! D714 D(2,4,34,47) -167.6438 estimate D2E/DX2 ! ! D715 D(3,4,34,30) -90.7124 estimate D2E/DX2 ! ! D716 D(3,4,34,33) -0.0063 estimate D2E/DX2 ! ! D717 D(3,4,34,36) -89.634 estimate D2E/DX2 ! ! D718 D(3,4,34,37) -26.1241 estimate D2E/DX2 ! ! D719 D(3,4,34,38) 34.1977 estimate D2E/DX2 ! ! D720 D(3,4,34,39) 54.0537 estimate D2E/DX2 ! ! D721 D(3,4,34,40) 143.177 estimate D2E/DX2 ! ! D722 D(3,4,34,42) -154.8766 estimate D2E/DX2 ! ! D723 D(3,4,34,46) 125.3433 estimate D2E/DX2 ! ! D724 D(3,4,34,47) 177.5112 estimate D2E/DX2 ! ! D725 D(8,4,34,30) -179.6016 estimate D2E/DX2 ! ! D726 D(8,4,34,33) -88.8954 estimate D2E/DX2 ! ! D727 D(8,4,34,36) -178.5231 estimate D2E/DX2 ! ! D728 D(8,4,34,37) -115.0132 estimate D2E/DX2 ! ! D729 D(8,4,34,38) -54.6915 estimate D2E/DX2 ! ! D730 D(8,4,34,39) -34.8355 estimate D2E/DX2 ! ! D731 D(8,4,34,40) 54.2878 estimate D2E/DX2 ! ! D732 D(8,4,34,42) 116.2342 estimate D2E/DX2 ! ! D733 D(8,4,34,46) 36.4541 estimate D2E/DX2 ! ! D734 D(8,4,34,47) 88.622 estimate D2E/DX2 ! ! D735 D(10,4,34,30) -179.5042 estimate D2E/DX2 ! ! D736 D(10,4,34,33) -88.798 estimate D2E/DX2 ! ! D737 D(10,4,34,36) -178.4257 estimate D2E/DX2 ! ! D738 D(10,4,34,37) -114.9158 estimate D2E/DX2 ! ! D739 D(10,4,34,38) -54.5941 estimate D2E/DX2 ! ! D740 D(10,4,34,39) -34.7381 estimate D2E/DX2 ! ! D741 D(10,4,34,40) 54.3852 estimate D2E/DX2 ! ! D742 D(10,4,34,42) 116.3316 estimate D2E/DX2 ! ! D743 D(10,4,34,46) 36.5515 estimate D2E/DX2 ! ! D744 D(10,4,34,47) 88.7194 estimate D2E/DX2 ! ! D745 D(23,4,34,30) 90.1746 estimate D2E/DX2 ! ! D746 D(23,4,34,33) -179.1193 estimate D2E/DX2 ! ! D747 D(23,4,34,36) 91.253 estimate D2E/DX2 ! ! D748 D(23,4,34,37) 154.7629 estimate D2E/DX2 ! ! D749 D(23,4,34,38) -144.9154 estimate D2E/DX2 ! ! D750 D(23,4,34,39) -125.0593 estimate D2E/DX2 ! ! D751 D(23,4,34,40) -35.936 estimate D2E/DX2 ! ! D752 D(23,4,34,42) 26.0104 estimate D2E/DX2 ! ! D753 D(23,4,34,46) -53.7697 estimate D2E/DX2 ! ! D754 D(23,4,34,47) -1.6018 estimate D2E/DX2 ! ! D755 D(25,4,34,30) 112.872 estimate D2E/DX2 ! ! D756 D(25,4,34,33) -156.4219 estimate D2E/DX2 ! ! D757 D(25,4,34,36) 113.9504 estimate D2E/DX2 ! ! D758 D(25,4,34,37) 177.4603 estimate D2E/DX2 ! ! D759 D(25,4,34,38) -122.218 estimate D2E/DX2 ! ! D760 D(25,4,34,39) -102.3619 estimate D2E/DX2 ! ! D761 D(25,4,34,40) -13.2386 estimate D2E/DX2 ! ! D762 D(25,4,34,42) 48.7078 estimate D2E/DX2 ! ! D763 D(25,4,34,46) -31.0723 estimate D2E/DX2 ! ! D764 D(25,4,34,47) 21.0956 estimate D2E/DX2 ! ! D765 D(26,4,34,30) 74.5081 estimate D2E/DX2 ! ! D766 D(26,4,34,33) 165.2142 estimate D2E/DX2 ! ! D767 D(26,4,34,36) 75.5865 estimate D2E/DX2 ! ! D768 D(26,4,34,37) 139.0964 estimate D2E/DX2 ! ! D769 D(26,4,34,38) -160.5818 estimate D2E/DX2 ! ! D770 D(26,4,34,39) -140.7258 estimate D2E/DX2 ! ! D771 D(26,4,34,40) -51.6025 estimate D2E/DX2 ! ! D772 D(26,4,34,42) 10.3439 estimate D2E/DX2 ! ! D773 D(26,4,34,46) -69.4362 estimate D2E/DX2 ! ! D774 D(26,4,34,47) -17.2683 estimate D2E/DX2 ! ! D775 D(1,4,51,30) 116.5166 estimate D2E/DX2 ! ! D776 D(1,4,51,47) -154.3773 estimate D2E/DX2 ! ! D777 D(1,4,51,49) 179.7494 estimate D2E/DX2 ! ! D778 D(1,4,51,50) -121.9675 estimate D2E/DX2 ! ! D779 D(1,4,51,52) 116.637 estimate D2E/DX2 ! ! D780 D(2,4,51,30) 77.3013 estimate D2E/DX2 ! ! D781 D(2,4,51,47) 166.4073 estimate D2E/DX2 ! ! D782 D(2,4,51,49) 140.5341 estimate D2E/DX2 ! ! D783 D(2,4,51,50) -161.1828 estimate D2E/DX2 ! ! D784 D(2,4,51,52) 77.4217 estimate D2E/DX2 ! ! D785 D(3,4,51,30) 36.5741 estimate D2E/DX2 ! ! D786 D(3,4,51,47) 125.6802 estimate D2E/DX2 ! ! D787 D(3,4,51,49) 99.8069 estimate D2E/DX2 ! ! D788 D(3,4,51,50) 158.09 estimate D2E/DX2 ! ! D789 D(3,4,51,52) 36.6945 estimate D2E/DX2 ! ! D790 D(8,4,51,30) -114.7015 estimate D2E/DX2 ! ! D791 D(8,4,51,47) -25.5955 estimate D2E/DX2 ! ! D792 D(8,4,51,49) -51.4688 estimate D2E/DX2 ! ! D793 D(8,4,51,50) 6.8143 estimate D2E/DX2 ! ! D794 D(8,4,51,52) -114.5811 estimate D2E/DX2 ! ! D795 D(10,4,51,30) -75.2105 estimate D2E/DX2 ! ! D796 D(10,4,51,47) 13.8956 estimate D2E/DX2 ! ! D797 D(10,4,51,49) -11.9777 estimate D2E/DX2 ! ! D798 D(10,4,51,50) 46.3054 estimate D2E/DX2 ! ! D799 D(10,4,51,52) -75.0901 estimate D2E/DX2 ! ! D800 D(11,4,51,30) -33.8363 estimate D2E/DX2 ! ! D801 D(11,4,51,47) 55.2697 estimate D2E/DX2 ! ! D802 D(11,4,51,49) 29.3964 estimate D2E/DX2 ! ! D803 D(11,4,51,50) 87.6795 estimate D2E/DX2 ! ! D804 D(11,4,51,52) -33.7159 estimate D2E/DX2 ! ! D805 D(16,4,51,30) -88.6568 estimate D2E/DX2 ! ! D806 D(16,4,51,47) 0.4492 estimate D2E/DX2 ! ! D807 D(16,4,51,49) -25.4241 estimate D2E/DX2 ! ! D808 D(16,4,51,50) 32.859 estimate D2E/DX2 ! ! D809 D(16,4,51,52) -88.5364 estimate D2E/DX2 ! ! D810 D(25,4,51,30) -179.1309 estimate D2E/DX2 ! ! D811 D(25,4,51,47) -90.0249 estimate D2E/DX2 ! ! D812 D(25,4,51,49) -115.8982 estimate D2E/DX2 ! ! D813 D(25,4,51,50) -57.6151 estimate D2E/DX2 ! ! D814 D(25,4,51,52) -179.0105 estimate D2E/DX2 ! ! D815 D(26,4,51,30) -177.9764 estimate D2E/DX2 ! ! D816 D(26,4,51,47) -88.8704 estimate D2E/DX2 ! ! D817 D(26,4,51,49) -114.7437 estimate D2E/DX2 ! ! D818 D(26,4,51,50) -56.4606 estimate D2E/DX2 ! ! D819 D(26,4,51,52) -177.856 estimate D2E/DX2 ! ! D820 D(1,6,8,25) -122.2078 estimate D2E/DX2 ! ! D821 D(3,7,8,4) -0.086 estimate D2E/DX2 ! ! D822 D(3,7,8,6) -72.0796 estimate D2E/DX2 ! ! D823 D(3,7,8,10) 35.9356 estimate D2E/DX2 ! ! D824 D(3,7,8,14) 158.6307 estimate D2E/DX2 ! ! D825 D(3,7,8,16) 55.8924 estimate D2E/DX2 ! ! D826 D(3,7,8,20) 125.5498 estimate D2E/DX2 ! ! D827 D(3,7,8,25) -53.0505 estimate D2E/DX2 ! ! D828 D(5,7,8,4) 72.8367 estimate D2E/DX2 ! ! D829 D(5,7,8,6) 0.8431 estimate D2E/DX2 ! ! D830 D(5,7,8,10) 108.8583 estimate D2E/DX2 ! ! D831 D(5,7,8,14) -128.4466 estimate D2E/DX2 ! ! D832 D(5,7,8,16) 128.8151 estimate D2E/DX2 ! ! D833 D(5,7,8,20) -161.5275 estimate D2E/DX2 ! ! D834 D(5,7,8,25) 19.8723 estimate D2E/DX2 ! ! D835 D(9,7,8,4) -36.8012 estimate D2E/DX2 ! ! D836 D(9,7,8,6) -108.7948 estimate D2E/DX2 ! ! D837 D(9,7,8,10) -0.7795 estimate D2E/DX2 ! ! D838 D(9,7,8,14) 121.9155 estimate D2E/DX2 ! ! D839 D(9,7,8,16) 19.1772 estimate D2E/DX2 ! ! D840 D(9,7,8,20) 88.8346 estimate D2E/DX2 ! ! D841 D(9,7,8,25) -89.7656 estimate D2E/DX2 ! ! D842 D(11,7,9,3) 121.5863 estimate D2E/DX2 ! ! D843 D(1,7,11,4) -1.1804 estimate D2E/DX2 ! ! D844 D(1,7,11,10) -36.528 estimate D2E/DX2 ! ! D845 D(1,7,11,15) -145.4956 estimate D2E/DX2 ! ! D846 D(1,7,11,16) -56.4662 estimate D2E/DX2 ! ! D847 D(1,7,11,17) -124.3882 estimate D2E/DX2 ! ! D848 D(1,7,11,33) 88.348 estimate D2E/DX2 ! ! D849 D(1,7,11,34) 21.0861 estimate D2E/DX2 ! ! D850 D(1,7,11,38) 87.336 estimate D2E/DX2 ! ! D851 D(1,7,11,39) 155.3496 estimate D2E/DX2 ! ! D852 D(5,7,11,4) -15.6533 estimate D2E/DX2 ! ! D853 D(5,7,11,10) -51.0009 estimate D2E/DX2 ! ! D854 D(5,7,11,15) -159.9685 estimate D2E/DX2 ! ! D855 D(5,7,11,16) -70.9391 estimate D2E/DX2 ! ! D856 D(5,7,11,17) -138.861 estimate D2E/DX2 ! ! D857 D(5,7,11,33) 73.8751 estimate D2E/DX2 ! ! D858 D(5,7,11,34) 6.6132 estimate D2E/DX2 ! ! D859 D(5,7,11,38) 72.8632 estimate D2E/DX2 ! ! D860 D(5,7,11,39) 140.8767 estimate D2E/DX2 ! ! D861 D(12,7,11,4) 90.0682 estimate D2E/DX2 ! ! D862 D(12,7,11,10) 54.7205 estimate D2E/DX2 ! ! D863 D(12,7,11,15) -54.247 estimate D2E/DX2 ! ! D864 D(12,7,11,16) 34.7824 estimate D2E/DX2 ! ! D865 D(12,7,11,17) -33.1396 estimate D2E/DX2 ! ! D866 D(12,7,11,33) 179.5965 estimate D2E/DX2 ! ! D867 D(12,7,11,34) 112.3346 estimate D2E/DX2 ! ! D868 D(12,7,11,38) 178.5846 estimate D2E/DX2 ! ! D869 D(12,7,11,39) -113.4019 estimate D2E/DX2 ! ! D870 D(1,7,13,15) 87.9803 estimate D2E/DX2 ! ! D871 D(1,7,13,17) 67.5433 estimate D2E/DX2 ! ! D872 D(1,7,13,19) -33.3734 estimate D2E/DX2 ! ! D873 D(1,7,13,20) -1.6159 estimate D2E/DX2 ! ! D874 D(3,7,13,15) 16.4949 estimate D2E/DX2 ! ! D875 D(3,7,13,17) -3.9422 estimate D2E/DX2 ! ! D876 D(3,7,13,19) -104.8589 estimate D2E/DX2 ! ! D877 D(3,7,13,20) -73.1014 estimate D2E/DX2 ! ! D878 D(5,7,13,15) 123.217 estimate D2E/DX2 ! ! D879 D(5,7,13,17) 102.7799 estimate D2E/DX2 ! ! D880 D(5,7,13,19) 1.8632 estimate D2E/DX2 ! ! D881 D(5,7,13,20) 33.6207 estimate D2E/DX2 ! ! D882 D(9,7,13,15) -1.7209 estimate D2E/DX2 ! ! D883 D(9,7,13,17) -22.158 estimate D2E/DX2 ! ! D884 D(9,7,13,19) -123.0747 estimate D2E/DX2 ! ! D885 D(9,7,13,20) -91.3172 estimate D2E/DX2 ! ! D886 D(3,7,21,22) 36.1915 estimate D2E/DX2 ! ! D887 D(3,7,21,23) 0.9493 estimate D2E/DX2 ! ! D888 D(3,7,21,24) -72.4381 estimate D2E/DX2 ! ! D889 D(5,7,21,22) 109.1167 estimate D2E/DX2 ! ! D890 D(5,7,21,23) 73.8745 estimate D2E/DX2 ! ! D891 D(5,7,21,24) 0.4871 estimate D2E/DX2 ! ! D892 D(9,7,21,22) -0.5196 estimate D2E/DX2 ! ! D893 D(9,7,21,23) -35.7618 estimate D2E/DX2 ! ! D894 D(9,7,21,24) -109.1492 estimate D2E/DX2 ! ! D895 D(11,8,10,4) -119.6172 estimate D2E/DX2 ! ! D896 D(16,8,10,4) 120.3828 estimate D2E/DX2 ! ! D897 D(1,8,11,3) 2.0932 estimate D2E/DX2 ! ! D898 D(1,8,11,9) 37.0943 estimate D2E/DX2 ! ! D899 D(1,8,11,15) 147.457 estimate D2E/DX2 ! ! D900 D(1,8,11,17) -177.5523 estimate D2E/DX2 ! ! D901 D(1,8,11,33) -24.1545 estimate D2E/DX2 ! ! D902 D(1,8,11,34) -88.8104 estimate D2E/DX2 ! ! D903 D(1,8,11,38) -89.963 estimate D2E/DX2 ! ! D904 D(1,8,11,39) -152.8806 estimate D2E/DX2 ! ! D905 D(6,8,11,3) 17.4205 estimate D2E/DX2 ! ! D906 D(6,8,11,9) 52.4216 estimate D2E/DX2 ! ! D907 D(6,8,11,15) 162.7842 estimate D2E/DX2 ! ! D908 D(6,8,11,17) -162.2251 estimate D2E/DX2 ! ! D909 D(6,8,11,33) -8.8272 estimate D2E/DX2 ! ! D910 D(6,8,11,34) -73.4832 estimate D2E/DX2 ! ! D911 D(6,8,11,38) -74.6357 estimate D2E/DX2 ! ! D912 D(6,8,11,39) -137.5534 estimate D2E/DX2 ! ! D913 D(12,8,11,3) -87.4357 estimate D2E/DX2 ! ! D914 D(12,8,11,9) -52.4346 estimate D2E/DX2 ! ! D915 D(12,8,11,15) 57.9281 estimate D2E/DX2 ! ! D916 D(12,8,11,17) 92.9187 estimate D2E/DX2 ! ! D917 D(12,8,11,33) -113.6834 estimate D2E/DX2 ! ! D918 D(12,8,11,34) -178.3393 estimate D2E/DX2 ! ! D919 D(12,8,11,38) -179.4919 estimate D2E/DX2 ! ! D920 D(12,8,11,39) 117.5904 estimate D2E/DX2 ! ! D921 D(14,8,11,3) 166.9 estimate D2E/DX2 ! ! D922 D(14,8,11,9) -158.0989 estimate D2E/DX2 ! ! D923 D(14,8,11,15) -47.7363 estimate D2E/DX2 ! ! D924 D(14,8,11,17) -12.7456 estimate D2E/DX2 ! ! D925 D(14,8,11,33) 140.6523 estimate D2E/DX2 ! ! D926 D(14,8,11,34) 75.9964 estimate D2E/DX2 ! ! D927 D(14,8,11,38) 74.8438 estimate D2E/DX2 ! ! D928 D(14,8,11,39) 11.9261 estimate D2E/DX2 ! ! D929 D(20,8,11,3) -178.8423 estimate D2E/DX2 ! ! D930 D(20,8,11,9) -143.8412 estimate D2E/DX2 ! ! D931 D(20,8,11,15) -33.4786 estimate D2E/DX2 ! ! D932 D(20,8,11,17) 1.5121 estimate D2E/DX2 ! ! D933 D(20,8,11,33) 154.9099 estimate D2E/DX2 ! ! D934 D(20,8,11,34) 90.254 estimate D2E/DX2 ! ! D935 D(20,8,11,38) 89.1015 estimate D2E/DX2 ! ! D936 D(20,8,11,39) 26.1838 estimate D2E/DX2 ! ! D937 D(21,8,11,3) 126.7899 estimate D2E/DX2 ! ! D938 D(21,8,11,9) 161.791 estimate D2E/DX2 ! ! D939 D(21,8,11,15) -87.8464 estimate D2E/DX2 ! ! D940 D(21,8,11,17) -52.8557 estimate D2E/DX2 ! ! D941 D(21,8,11,33) 100.5421 estimate D2E/DX2 ! ! D942 D(21,8,11,34) 35.8862 estimate D2E/DX2 ! ! D943 D(21,8,11,38) 34.7337 estimate D2E/DX2 ! ! D944 D(21,8,11,39) -28.184 estimate D2E/DX2 ! ! D945 D(25,8,11,3) 57.278 estimate D2E/DX2 ! ! D946 D(25,8,11,9) 92.2791 estimate D2E/DX2 ! ! D947 D(25,8,11,15) -157.3583 estimate D2E/DX2 ! ! D948 D(25,8,11,17) -122.3676 estimate D2E/DX2 ! ! D949 D(25,8,11,33) 31.0302 estimate D2E/DX2 ! ! D950 D(25,8,11,34) -33.6257 estimate D2E/DX2 ! ! D951 D(25,8,11,38) -34.7782 estimate D2E/DX2 ! ! D952 D(25,8,11,39) -97.6959 estimate D2E/DX2 ! ! D953 D(13,8,12,7) 121.1552 estimate D2E/DX2 ! ! D954 D(1,8,13,15) -92.1318 estimate D2E/DX2 ! ! D955 D(1,8,13,17) -125.5592 estimate D2E/DX2 ! ! D956 D(1,8,13,19) 163.019 estimate D2E/DX2 ! ! D957 D(4,8,13,15) -22.316 estimate D2E/DX2 ! ! D958 D(4,8,13,17) -55.7434 estimate D2E/DX2 ! ! D959 D(4,8,13,19) -127.1652 estimate D2E/DX2 ! ! D960 D(6,8,13,15) -124.993 estimate D2E/DX2 ! ! D961 D(6,8,13,17) -158.4204 estimate D2E/DX2 ! ! D962 D(6,8,13,19) 130.1578 estimate D2E/DX2 ! ! D963 D(10,8,13,15) -2.1535 estimate D2E/DX2 ! ! D964 D(10,8,13,17) -35.581 estimate D2E/DX2 ! ! D965 D(10,8,13,19) -107.0027 estimate D2E/DX2 ! ! D966 D(14,8,13,15) 105.3004 estimate D2E/DX2 ! ! D967 D(14,8,13,17) 71.8729 estimate D2E/DX2 ! ! D968 D(14,8,13,19) 0.4512 estimate D2E/DX2 ! ! D969 D(16,8,13,15) 33.3474 estimate D2E/DX2 ! ! D970 D(16,8,13,17) -0.0801 estimate D2E/DX2 ! ! D971 D(16,8,13,19) -71.5018 estimate D2E/DX2 ! ! D972 D(21,8,13,15) 86.6678 estimate D2E/DX2 ! ! D973 D(21,8,13,17) 53.2403 estimate D2E/DX2 ! ! D974 D(21,8,13,19) -18.1814 estimate D2E/DX2 ! ! D975 D(4,10,11,16) -121.4815 estimate D2E/DX2 ! ! D976 D(17,13,15,11) 119.8204 estimate D2E/DX2 ! ! D977 D(15,13,25,23) 33.4361 estimate D2E/DX2 ! ! D978 D(15,13,25,24) 106.7148 estimate D2E/DX2 ! ! D979 D(15,13,25,26) -2.349 estimate D2E/DX2 ! ! D980 D(17,13,25,23) -0.0056 estimate D2E/DX2 ! ! D981 D(17,13,25,24) 73.2731 estimate D2E/DX2 ! ! D982 D(17,13,25,26) -35.7907 estimate D2E/DX2 ! ! D983 D(19,13,25,23) -71.4138 estimate D2E/DX2 ! ! D984 D(19,13,25,24) 1.8649 estimate D2E/DX2 ! ! D985 D(19,13,25,26) -107.1989 estimate D2E/DX2 ! ! D986 D(1,8,16,17) 125.2996 estimate D2E/DX2 ! ! D987 D(1,8,16,18) 163.1284 estimate D2E/DX2 ! ! D988 D(1,8,16,22) -88.6693 estimate D2E/DX2 ! ! D989 D(1,8,16,23) -53.6697 estimate D2E/DX2 ! ! D990 D(1,8,16,34) 34.4645 estimate D2E/DX2 ! ! D991 D(1,8,16,40) 34.1269 estimate D2E/DX2 ! ! D992 D(1,8,16,46) 101.0097 estimate D2E/DX2 ! ! D993 D(1,8,16,47) -30.6871 estimate D2E/DX2 ! ! D994 D(6,8,16,17) 166.2907 estimate D2E/DX2 ! ! D995 D(6,8,16,18) -155.8805 estimate D2E/DX2 ! ! D996 D(6,8,16,22) -47.6782 estimate D2E/DX2 ! ! D997 D(6,8,16,23) -12.6786 estimate D2E/DX2 ! ! D998 D(6,8,16,34) 75.4556 estimate D2E/DX2 ! ! D999 D(6,8,16,40) 75.118 estimate D2E/DX2 ! ! D1000 D(6,8,16,46) 142.0008 estimate D2E/DX2 ! ! D1001 D(6,8,16,47) 10.304 estimate D2E/DX2 ! ! D1002 D(7,8,16,17) 53.5481 estimate D2E/DX2 ! ! D1003 D(7,8,16,18) 91.3769 estimate D2E/DX2 ! ! D1004 D(7,8,16,22) -160.4207 estimate D2E/DX2 ! ! D1005 D(7,8,16,23) -125.4211 estimate D2E/DX2 ! ! D1006 D(7,8,16,34) -37.287 estimate D2E/DX2 ! ! D1007 D(7,8,16,40) -37.6245 estimate D2E/DX2 ! ! D1008 D(7,8,16,46) 29.2583 estimate D2E/DX2 ! ! D1009 D(7,8,16,47) -102.4385 estimate D2E/DX2 ! ! D1010 D(12,8,16,17) 13.7094 estimate D2E/DX2 ! ! D1011 D(12,8,16,18) 51.5382 estimate D2E/DX2 ! ! D1012 D(12,8,16,22) 159.7406 estimate D2E/DX2 ! ! D1013 D(12,8,16,23) -165.2598 estimate D2E/DX2 ! ! D1014 D(12,8,16,34) -77.1257 estimate D2E/DX2 ! ! D1015 D(12,8,16,40) -77.4633 estimate D2E/DX2 ! ! D1016 D(12,8,16,46) -10.5804 estimate D2E/DX2 ! ! D1017 D(12,8,16,47) -142.2773 estimate D2E/DX2 ! ! D1018 D(13,8,16,17) 0.0849 estimate D2E/DX2 ! ! D1019 D(13,8,16,18) 37.9137 estimate D2E/DX2 ! ! D1020 D(13,8,16,22) 146.1161 estimate D2E/DX2 ! ! D1021 D(13,8,16,23) -178.8843 estimate D2E/DX2 ! ! D1022 D(13,8,16,34) -90.7502 estimate D2E/DX2 ! ! D1023 D(13,8,16,40) -91.0877 estimate D2E/DX2 ! ! D1024 D(13,8,16,46) -24.2049 estimate D2E/DX2 ! ! D1025 D(13,8,16,47) -155.9017 estimate D2E/DX2 ! ! D1026 D(14,8,16,17) -90.8241 estimate D2E/DX2 ! ! D1027 D(14,8,16,18) -52.9953 estimate D2E/DX2 ! ! D1028 D(14,8,16,22) 55.207 estimate D2E/DX2 ! ! D1029 D(14,8,16,23) 90.2066 estimate D2E/DX2 ! ! D1030 D(14,8,16,34) 178.3408 estimate D2E/DX2 ! ! D1031 D(14,8,16,40) 178.0032 estimate D2E/DX2 ! ! D1032 D(14,8,16,46) -115.114 estimate D2E/DX2 ! ! D1033 D(14,8,16,47) 113.1892 estimate D2E/DX2 ! ! D1034 D(25,8,16,17) 178.885 estimate D2E/DX2 ! ! D1035 D(25,8,16,18) -143.2862 estimate D2E/DX2 ! ! D1036 D(25,8,16,22) -35.0838 estimate D2E/DX2 ! ! D1037 D(25,8,16,23) -0.0842 estimate D2E/DX2 ! ! D1038 D(25,8,16,34) 88.0499 estimate D2E/DX2 ! ! D1039 D(25,8,16,40) 87.7123 estimate D2E/DX2 ! ! D1040 D(25,8,16,46) 154.5952 estimate D2E/DX2 ! ! D1041 D(25,8,16,47) 22.8983 estimate D2E/DX2 ! ! D1042 D(4,8,20,17) 53.5304 estimate D2E/DX2 ! ! D1043 D(4,8,20,18) 20.2058 estimate D2E/DX2 ! ! D1044 D(4,8,20,19) 126.8796 estimate D2E/DX2 ! ! D1045 D(6,8,20,17) 154.5495 estimate D2E/DX2 ! ! D1046 D(6,8,20,18) 121.2249 estimate D2E/DX2 ! ! D1047 D(6,8,20,19) -132.1013 estimate D2E/DX2 ! ! D1048 D(7,8,20,17) -56.7175 estimate D2E/DX2 ! ! D1049 D(7,8,20,18) -90.0421 estimate D2E/DX2 ! ! D1050 D(7,8,20,19) 16.6317 estimate D2E/DX2 ! ! D1051 D(10,8,20,17) 33.4901 estimate D2E/DX2 ! ! D1052 D(10,8,20,18) 0.1655 estimate D2E/DX2 ! ! D1053 D(10,8,20,19) 106.8393 estimate D2E/DX2 ! ! D1054 D(11,8,20,17) -1.5069 estimate D2E/DX2 ! ! D1055 D(11,8,20,18) -34.8316 estimate D2E/DX2 ! ! D1056 D(11,8,20,19) 71.8422 estimate D2E/DX2 ! ! D1057 D(12,8,20,17) -75.1478 estimate D2E/DX2 ! ! D1058 D(12,8,20,18) -108.4725 estimate D2E/DX2 ! ! D1059 D(12,8,20,19) -1.7987 estimate D2E/DX2 ! ! D1060 D(25,8,20,17) 121.8984 estimate D2E/DX2 ! ! D1061 D(25,8,20,18) 88.5737 estimate D2E/DX2 ! ! D1062 D(25,8,20,19) -164.7525 estimate D2E/DX2 ! ! D1063 D(1,8,21,22) 90.2347 estimate D2E/DX2 ! ! D1064 D(1,8,21,23) 54.9926 estimate D2E/DX2 ! ! D1065 D(1,8,21,24) -18.394 estimate D2E/DX2 ! ! D1066 D(4,8,21,22) 36.282 estimate D2E/DX2 ! ! D1067 D(4,8,21,23) 1.0399 estimate D2E/DX2 ! ! D1068 D(4,8,21,24) -72.3468 estimate D2E/DX2 ! ! D1069 D(6,8,21,22) 108.2755 estimate D2E/DX2 ! ! D1070 D(6,8,21,23) 73.0334 estimate D2E/DX2 ! ! D1071 D(6,8,21,24) -0.3533 estimate D2E/DX2 ! ! D1072 D(10,8,21,22) 0.2605 estimate D2E/DX2 ! ! D1073 D(10,8,21,23) -34.9816 estimate D2E/DX2 ! ! D1074 D(10,8,21,24) -108.3682 estimate D2E/DX2 ! ! D1075 D(11,8,21,22) -18.8157 estimate D2E/DX2 ! ! D1076 D(11,8,21,23) -54.0578 estimate D2E/DX2 ! ! D1077 D(11,8,21,24) -127.4444 estimate D2E/DX2 ! ! D1078 D(12,8,21,22) -123.4804 estimate D2E/DX2 ! ! D1079 D(12,8,21,23) -158.7225 estimate D2E/DX2 ! ! D1080 D(12,8,21,24) 127.8909 estimate D2E/DX2 ! ! D1081 D(13,8,21,22) -88.5709 estimate D2E/DX2 ! ! D1082 D(13,8,21,23) -123.813 estimate D2E/DX2 ! ! D1083 D(13,8,21,24) 162.8003 estimate D2E/DX2 ! ! D1084 D(7,8,25,23) 125.4775 estimate D2E/DX2 ! ! D1085 D(7,8,25,24) -161.2449 estimate D2E/DX2 ! ! D1086 D(7,8,25,26) 89.6917 estimate D2E/DX2 ! ! D1087 D(10,8,25,23) 35.5894 estimate D2E/DX2 ! ! D1088 D(10,8,25,24) 108.867 estimate D2E/DX2 ! ! D1089 D(10,8,25,26) -0.1965 estimate D2E/DX2 ! ! D1090 D(11,8,25,23) 54.6902 estimate D2E/DX2 ! ! D1091 D(11,8,25,24) 127.9677 estimate D2E/DX2 ! ! D1092 D(11,8,25,26) 18.9043 estimate D2E/DX2 ! ! D1093 D(12,8,25,23) 157.8499 estimate D2E/DX2 ! ! D1094 D(12,8,25,24) -128.8726 estimate D2E/DX2 ! ! D1095 D(12,8,25,26) 122.064 estimate D2E/DX2 ! ! D1096 D(14,8,25,23) -71.8741 estimate D2E/DX2 ! ! D1097 D(14,8,25,24) 1.4035 estimate D2E/DX2 ! ! D1098 D(14,8,25,26) -107.6599 estimate D2E/DX2 ! ! D1099 D(16,8,25,23) 0.0845 estimate D2E/DX2 ! ! D1100 D(16,8,25,24) 73.362 estimate D2E/DX2 ! ! D1101 D(16,8,25,26) -35.7014 estimate D2E/DX2 ! ! D1102 D(20,8,25,23) -53.1362 estimate D2E/DX2 ! ! D1103 D(20,8,25,24) 20.1413 estimate D2E/DX2 ! ! D1104 D(20,8,25,26) -88.9221 estimate D2E/DX2 ! ! D1105 D(3,11,13,12) 35.2256 estimate D2E/DX2 ! ! D1106 D(3,11,13,19) 140.7197 estimate D2E/DX2 ! ! D1107 D(3,11,13,20) 125.2884 estimate D2E/DX2 ! ! D1108 D(4,11,13,12) -34.7296 estimate D2E/DX2 ! ! D1109 D(4,11,13,19) 70.7645 estimate D2E/DX2 ! ! D1110 D(4,11,13,20) 55.3333 estimate D2E/DX2 ! ! D1111 D(9,11,13,12) 53.7458 estimate D2E/DX2 ! ! D1112 D(9,11,13,19) 159.2399 estimate D2E/DX2 ! ! D1113 D(9,11,13,20) 143.8087 estimate D2E/DX2 ! ! D1114 D(10,11,13,12) -54.8802 estimate D2E/DX2 ! ! D1115 D(10,11,13,19) 50.6138 estimate D2E/DX2 ! ! D1116 D(10,11,13,20) 35.1826 estimate D2E/DX2 ! ! D1117 D(16,11,13,12) -90.1584 estimate D2E/DX2 ! ! D1118 D(16,11,13,19) 15.3357 estimate D2E/DX2 ! ! D1119 D(16,11,13,20) -0.0955 estimate D2E/DX2 ! ! D1120 D(33,11,13,12) 113.1818 estimate D2E/DX2 ! ! D1121 D(33,11,13,19) -141.3241 estimate D2E/DX2 ! ! D1122 D(33,11,13,20) -156.7553 estimate D2E/DX2 ! ! D1123 D(34,11,13,12) -112.6459 estimate D2E/DX2 ! ! D1124 D(34,11,13,19) -7.1518 estimate D2E/DX2 ! ! D1125 D(34,11,13,20) -22.583 estimate D2E/DX2 ! ! D1126 D(38,11,13,12) -179.1429 estimate D2E/DX2 ! ! D1127 D(38,11,13,19) -73.6488 estimate D2E/DX2 ! ! D1128 D(38,11,13,20) -89.08 estimate D2E/DX2 ! ! D1129 D(39,11,13,12) -179.1037 estimate D2E/DX2 ! ! D1130 D(39,11,13,19) -73.6096 estimate D2E/DX2 ! ! D1131 D(39,11,13,20) -89.0408 estimate D2E/DX2 ! ! D1132 D(3,11,16,18) -156.6072 estimate D2E/DX2 ! ! D1133 D(3,11,16,20) -122.3818 estimate D2E/DX2 ! ! D1134 D(3,11,16,21) -66.8936 estimate D2E/DX2 ! ! D1135 D(3,11,16,22) -28.5349 estimate D2E/DX2 ! ! D1136 D(3,11,16,23) 4.5926 estimate D2E/DX2 ! ! D1137 D(3,11,16,40) 92.0197 estimate D2E/DX2 ! ! D1138 D(3,11,16,46) 127.5593 estimate D2E/DX2 ! ! D1139 D(3,11,16,47) 73.091 estimate D2E/DX2 ! ! D1140 D(7,11,16,18) -87.9573 estimate D2E/DX2 ! ! D1141 D(7,11,16,20) -53.7319 estimate D2E/DX2 ! ! D1142 D(7,11,16,21) 1.7563 estimate D2E/DX2 ! ! D1143 D(7,11,16,22) 40.1149 estimate D2E/DX2 ! ! D1144 D(7,11,16,23) 73.2425 estimate D2E/DX2 ! ! D1145 D(7,11,16,40) 160.6696 estimate D2E/DX2 ! ! D1146 D(7,11,16,46) -163.7908 estimate D2E/DX2 ! ! D1147 D(7,11,16,47) 141.7409 estimate D2E/DX2 ! ! D1148 D(9,11,16,18) -119.371 estimate D2E/DX2 ! ! D1149 D(9,11,16,20) -85.1456 estimate D2E/DX2 ! ! D1150 D(9,11,16,21) -29.6574 estimate D2E/DX2 ! ! D1151 D(9,11,16,22) 8.7012 estimate D2E/DX2 ! ! D1152 D(9,11,16,23) 41.8287 estimate D2E/DX2 ! ! D1153 D(9,11,16,40) 129.2559 estimate D2E/DX2 ! ! D1154 D(9,11,16,46) 164.7955 estimate D2E/DX2 ! ! D1155 D(9,11,16,47) 110.3272 estimate D2E/DX2 ! ! D1156 D(13,11,16,18) -34.1271 estimate D2E/DX2 ! ! D1157 D(13,11,16,20) 0.0982 estimate D2E/DX2 ! ! D1158 D(13,11,16,21) 55.5864 estimate D2E/DX2 ! ! D1159 D(13,11,16,22) 93.9451 estimate D2E/DX2 ! ! D1160 D(13,11,16,23) 127.0726 estimate D2E/DX2 ! ! D1161 D(13,11,16,40) -145.5003 estimate D2E/DX2 ! ! D1162 D(13,11,16,46) -109.9606 estimate D2E/DX2 ! ! D1163 D(13,11,16,47) -164.429 estimate D2E/DX2 ! ! D1164 D(15,11,16,18) 3.5855 estimate D2E/DX2 ! ! D1165 D(15,11,16,20) 37.8109 estimate D2E/DX2 ! ! D1166 D(15,11,16,21) 93.2991 estimate D2E/DX2 ! ! D1167 D(15,11,16,22) 131.6577 estimate D2E/DX2 ! ! D1168 D(15,11,16,23) 164.7852 estimate D2E/DX2 ! ! D1169 D(15,11,16,40) -107.7876 estimate D2E/DX2 ! ! D1170 D(15,11,16,46) -72.248 estimate D2E/DX2 ! ! D1171 D(15,11,16,47) -126.7163 estimate D2E/DX2 ! ! D1172 D(33,11,16,18) 131.1121 estimate D2E/DX2 ! ! D1173 D(33,11,16,20) 165.3374 estimate D2E/DX2 ! ! D1174 D(33,11,16,21) -139.1744 estimate D2E/DX2 ! ! D1175 D(33,11,16,22) -100.8157 estimate D2E/DX2 ! ! D1176 D(33,11,16,23) -67.6882 estimate D2E/DX2 ! ! D1177 D(33,11,16,40) 19.7389 estimate D2E/DX2 ! ! D1178 D(33,11,16,46) 55.2786 estimate D2E/DX2 ! ! D1179 D(33,11,16,47) 0.8102 estimate D2E/DX2 ! ! D1180 D(38,11,16,18) 111.0563 estimate D2E/DX2 ! ! D1181 D(38,11,16,20) 145.2817 estimate D2E/DX2 ! ! D1182 D(38,11,16,21) -159.2301 estimate D2E/DX2 ! ! D1183 D(38,11,16,22) -120.8714 estimate D2E/DX2 ! ! D1184 D(38,11,16,23) -87.7439 estimate D2E/DX2 ! ! D1185 D(38,11,16,40) -0.3168 estimate D2E/DX2 ! ! D1186 D(38,11,16,46) 35.2229 estimate D2E/DX2 ! ! D1187 D(38,11,16,47) -19.2455 estimate D2E/DX2 ! ! D1188 D(39,11,16,18) 76.0592 estimate D2E/DX2 ! ! D1189 D(39,11,16,20) 110.2845 estimate D2E/DX2 ! ! D1190 D(39,11,16,21) 165.7727 estimate D2E/DX2 ! ! D1191 D(39,11,16,22) -155.8686 estimate D2E/DX2 ! ! D1192 D(39,11,16,23) -122.7411 estimate D2E/DX2 ! ! D1193 D(39,11,16,40) -35.314 estimate D2E/DX2 ! ! D1194 D(39,11,16,46) 0.2257 estimate D2E/DX2 ! ! D1195 D(39,11,16,47) -54.2427 estimate D2E/DX2 ! ! D1196 D(4,11,17,18) -24.9805 estimate D2E/DX2 ! ! D1197 D(4,11,17,20) -56.2515 estimate D2E/DX2 ! ! D1198 D(4,11,17,45) 91.0148 estimate D2E/DX2 ! ! D1199 D(4,11,17,46) 54.4357 estimate D2E/DX2 ! ! D1200 D(7,11,17,18) 82.6252 estimate D2E/DX2 ! ! D1201 D(7,11,17,20) 51.3542 estimate D2E/DX2 ! ! D1202 D(7,11,17,45) -161.3795 estimate D2E/DX2 ! ! D1203 D(7,11,17,46) 162.0414 estimate D2E/DX2 ! ! D1204 D(8,11,17,18) 29.7763 estimate D2E/DX2 ! ! D1205 D(8,11,17,20) -1.4946 estimate D2E/DX2 ! ! D1206 D(8,11,17,45) 145.7717 estimate D2E/DX2 ! ! D1207 D(8,11,17,46) 109.1926 estimate D2E/DX2 ! ! D1208 D(9,11,17,18) 116.8508 estimate D2E/DX2 ! ! D1209 D(9,11,17,20) 85.5798 estimate D2E/DX2 ! ! D1210 D(9,11,17,45) -127.1539 estimate D2E/DX2 ! ! D1211 D(9,11,17,46) -163.733 estimate D2E/DX2 ! ! D1212 D(10,11,17,18) -5.1967 estimate D2E/DX2 ! ! D1213 D(10,11,17,20) -36.4677 estimate D2E/DX2 ! ! D1214 D(10,11,17,45) 110.7986 estimate D2E/DX2 ! ! D1215 D(10,11,17,46) 74.2195 estimate D2E/DX2 ! ! D1216 D(33,11,17,18) -133.2914 estimate D2E/DX2 ! ! D1217 D(33,11,17,20) -164.5624 estimate D2E/DX2 ! ! D1218 D(33,11,17,45) -17.2961 estimate D2E/DX2 ! ! D1219 D(33,11,17,46) -53.8752 estimate D2E/DX2 ! ! D1220 D(34,11,17,18) -78.5473 estimate D2E/DX2 ! ! D1221 D(34,11,17,20) -109.8182 estimate D2E/DX2 ! ! D1222 D(34,11,17,45) 37.448 estimate D2E/DX2 ! ! D1223 D(34,11,17,46) 0.869 estimate D2E/DX2 ! ! D1224 D(38,11,17,18) -114.244 estimate D2E/DX2 ! ! D1225 D(38,11,17,20) -145.515 estimate D2E/DX2 ! ! D1226 D(38,11,17,45) 1.7513 estimate D2E/DX2 ! ! D1227 D(38,11,17,46) -34.8278 estimate D2E/DX2 ! ! D1228 D(4,11,33,27) 2.5973 estimate D2E/DX2 ! ! D1229 D(4,11,33,29) -20.0931 estimate D2E/DX2 ! ! D1230 D(4,11,33,31) 35.4208 estimate D2E/DX2 ! ! D1231 D(4,11,33,35) -93.5439 estimate D2E/DX2 ! ! D1232 D(4,11,33,37) -90.4618 estimate D2E/DX2 ! ! D1233 D(7,11,33,27) -86.1778 estimate D2E/DX2 ! ! D1234 D(7,11,33,29) -108.8682 estimate D2E/DX2 ! ! D1235 D(7,11,33,31) -53.3543 estimate D2E/DX2 ! ! D1236 D(7,11,33,35) 177.681 estimate D2E/DX2 ! ! D1237 D(7,11,33,37) -179.2369 estimate D2E/DX2 ! ! D1238 D(8,11,33,27) -22.693 estimate D2E/DX2 ! ! D1239 D(8,11,33,29) -45.3833 estimate D2E/DX2 ! ! D1240 D(8,11,33,31) 10.1305 estimate D2E/DX2 ! ! D1241 D(8,11,33,35) -118.8341 estimate D2E/DX2 ! ! D1242 D(8,11,33,37) -115.752 estimate D2E/DX2 ! ! D1243 D(9,11,33,27) -87.3213 estimate D2E/DX2 ! ! D1244 D(9,11,33,29) -110.0116 estimate D2E/DX2 ! ! D1245 D(9,11,33,31) -54.4978 estimate D2E/DX2 ! ! D1246 D(9,11,33,35) 176.5375 estimate D2E/DX2 ! ! D1247 D(9,11,33,37) 179.6196 estimate D2E/DX2 ! ! D1248 D(10,11,33,27) 15.9 estimate D2E/DX2 ! ! D1249 D(10,11,33,29) -6.7904 estimate D2E/DX2 ! ! D1250 D(10,11,33,31) 48.7235 estimate D2E/DX2 ! ! D1251 D(10,11,33,35) -80.2412 estimate D2E/DX2 ! ! D1252 D(10,11,33,37) -77.1591 estimate D2E/DX2 ! ! D1253 D(13,11,33,27) -149.8228 estimate D2E/DX2 ! ! D1254 D(13,11,33,29) -172.5132 estimate D2E/DX2 ! ! D1255 D(13,11,33,31) -116.9993 estimate D2E/DX2 ! ! D1256 D(13,11,33,35) 114.036 estimate D2E/DX2 ! ! D1257 D(13,11,33,37) 117.1181 estimate D2E/DX2 ! ! D1258 D(15,11,33,27) 167.2875 estimate D2E/DX2 ! ! D1259 D(15,11,33,29) 144.5971 estimate D2E/DX2 ! ! D1260 D(15,11,33,31) -159.889 estimate D2E/DX2 ! ! D1261 D(15,11,33,35) 71.1463 estimate D2E/DX2 ! ! D1262 D(15,11,33,37) 74.2284 estimate D2E/DX2 ! ! D1263 D(16,11,33,27) 57.6487 estimate D2E/DX2 ! ! D1264 D(16,11,33,29) 34.9583 estimate D2E/DX2 ! ! D1265 D(16,11,33,31) 90.4722 estimate D2E/DX2 ! ! D1266 D(16,11,33,35) -38.4925 estimate D2E/DX2 ! ! D1267 D(16,11,33,37) -35.4104 estimate D2E/DX2 ! ! D1268 D(17,11,33,27) 126.1688 estimate D2E/DX2 ! ! D1269 D(17,11,33,29) 103.4784 estimate D2E/DX2 ! ! D1270 D(17,11,33,31) 158.9923 estimate D2E/DX2 ! ! D1271 D(17,11,33,35) 30.0276 estimate D2E/DX2 ! ! D1272 D(17,11,33,37) 33.1097 estimate D2E/DX2 ! ! D1273 D(3,11,34,27) -2.2377 estimate D2E/DX2 ! ! D1274 D(3,11,34,30) 23.6717 estimate D2E/DX2 ! ! D1275 D(3,11,34,32) -34.9062 estimate D2E/DX2 ! ! D1276 D(3,11,34,36) 90.2309 estimate D2E/DX2 ! ! D1277 D(3,11,34,37) 90.351 estimate D2E/DX2 ! ! D1278 D(3,11,34,40) -146.0492 estimate D2E/DX2 ! ! D1279 D(3,11,34,42) 153.1816 estimate D2E/DX2 ! ! D1280 D(3,11,34,46) -179.831 estimate D2E/DX2 ! ! D1281 D(3,11,34,47) -127.2877 estimate D2E/DX2 ! ! D1282 D(3,11,34,51) -53.4191 estimate D2E/DX2 ! ! D1283 D(7,11,34,27) 25.8333 estimate D2E/DX2 ! ! D1284 D(7,11,34,30) 51.7426 estimate D2E/DX2 ! ! D1285 D(7,11,34,32) -6.8352 estimate D2E/DX2 ! ! D1286 D(7,11,34,36) 118.3019 estimate D2E/DX2 ! ! D1287 D(7,11,34,37) 118.4219 estimate D2E/DX2 ! ! D1288 D(7,11,34,40) -117.9782 estimate D2E/DX2 ! ! D1289 D(7,11,34,42) -178.7475 estimate D2E/DX2 ! ! D1290 D(7,11,34,46) -151.76 estimate D2E/DX2 ! ! D1291 D(7,11,34,47) -99.2168 estimate D2E/DX2 ! ! D1292 D(7,11,34,51) -25.3482 estimate D2E/DX2 ! ! D1293 D(8,11,34,27) 86.9418 estimate D2E/DX2 ! ! D1294 D(8,11,34,30) 112.8511 estimate D2E/DX2 ! ! D1295 D(8,11,34,32) 54.2733 estimate D2E/DX2 ! ! D1296 D(8,11,34,36) 179.4104 estimate D2E/DX2 ! ! D1297 D(8,11,34,37) 179.5304 estimate D2E/DX2 ! ! D1298 D(8,11,34,40) -56.8697 estimate D2E/DX2 ! ! D1299 D(8,11,34,42) -117.639 estimate D2E/DX2 ! ! D1300 D(8,11,34,46) -90.6515 estimate D2E/DX2 ! ! D1301 D(8,11,34,47) -38.1083 estimate D2E/DX2 ! ! D1302 D(8,11,34,51) 35.7603 estimate D2E/DX2 ! ! D1303 D(9,11,34,27) -13.7909 estimate D2E/DX2 ! ! D1304 D(9,11,34,30) 12.1185 estimate D2E/DX2 ! ! D1305 D(9,11,34,32) -46.4594 estimate D2E/DX2 ! ! D1306 D(9,11,34,36) 78.6778 estimate D2E/DX2 ! ! D1307 D(9,11,34,37) 78.7978 estimate D2E/DX2 ! ! D1308 D(9,11,34,40) -157.6024 estimate D2E/DX2 ! ! D1309 D(9,11,34,42) 141.6284 estimate D2E/DX2 ! ! D1310 D(9,11,34,46) 168.6159 estimate D2E/DX2 ! ! D1311 D(9,11,34,47) -138.8409 estimate D2E/DX2 ! ! D1312 D(9,11,34,51) -64.9723 estimate D2E/DX2 ! ! D1313 D(10,11,34,27) 87.6318 estimate D2E/DX2 ! ! D1314 D(10,11,34,30) 113.5412 estimate D2E/DX2 ! ! D1315 D(10,11,34,32) 54.9633 estimate D2E/DX2 ! ! D1316 D(10,11,34,36) -179.8995 estimate D2E/DX2 ! ! D1317 D(10,11,34,37) -179.7795 estimate D2E/DX2 ! ! D1318 D(10,11,34,40) -56.1797 estimate D2E/DX2 ! ! D1319 D(10,11,34,42) -116.9489 estimate D2E/DX2 ! ! D1320 D(10,11,34,46) -89.9614 estimate D2E/DX2 ! ! D1321 D(10,11,34,47) -37.4182 estimate D2E/DX2 ! ! D1322 D(10,11,34,51) 36.4504 estimate D2E/DX2 ! ! D1323 D(13,11,34,27) 149.6342 estimate D2E/DX2 ! ! D1324 D(13,11,34,30) 175.5436 estimate D2E/DX2 ! ! D1325 D(13,11,34,32) 116.9657 estimate D2E/DX2 ! ! D1326 D(13,11,34,36) -117.8972 estimate D2E/DX2 ! ! D1327 D(13,11,34,37) -117.7771 estimate D2E/DX2 ! ! D1328 D(13,11,34,40) 5.8227 estimate D2E/DX2 ! ! D1329 D(13,11,34,42) -54.9465 estimate D2E/DX2 ! ! D1330 D(13,11,34,46) -27.9591 estimate D2E/DX2 ! ! D1331 D(13,11,34,47) 24.5842 estimate D2E/DX2 ! ! D1332 D(13,11,34,51) 98.4528 estimate D2E/DX2 ! ! D1333 D(15,11,34,27) -169.9252 estimate D2E/DX2 ! ! D1334 D(15,11,34,30) -144.0158 estimate D2E/DX2 ! ! D1335 D(15,11,34,32) 157.4063 estimate D2E/DX2 ! ! D1336 D(15,11,34,36) -77.4565 estimate D2E/DX2 ! ! D1337 D(15,11,34,37) -77.3365 estimate D2E/DX2 ! ! D1338 D(15,11,34,40) 46.2633 estimate D2E/DX2 ! ! D1339 D(15,11,34,42) -14.5059 estimate D2E/DX2 ! ! D1340 D(15,11,34,46) 12.4816 estimate D2E/DX2 ! ! D1341 D(15,11,34,47) 65.0248 estimate D2E/DX2 ! ! D1342 D(15,11,34,51) 138.8934 estimate D2E/DX2 ! ! D1343 D(17,11,34,27) 176.7736 estimate D2E/DX2 ! ! D1344 D(17,11,34,30) -157.317 estimate D2E/DX2 ! ! D1345 D(17,11,34,32) 144.1051 estimate D2E/DX2 ! ! D1346 D(17,11,34,36) -90.7577 estimate D2E/DX2 ! ! D1347 D(17,11,34,37) -90.6377 estimate D2E/DX2 ! ! D1348 D(17,11,34,40) 32.9622 estimate D2E/DX2 ! ! D1349 D(17,11,34,42) -27.8071 estimate D2E/DX2 ! ! D1350 D(17,11,34,46) -0.8196 estimate D2E/DX2 ! ! D1351 D(17,11,34,47) 51.7236 estimate D2E/DX2 ! ! D1352 D(17,11,34,51) 125.5922 estimate D2E/DX2 ! ! D1353 D(3,11,39,37) -34.1962 estimate D2E/DX2 ! ! D1354 D(3,11,39,41) -34.4011 estimate D2E/DX2 ! ! D1355 D(3,11,39,43) -98.1097 estimate D2E/DX2 ! ! D1356 D(3,11,39,45) -161.7023 estimate D2E/DX2 ! ! D1357 D(3,11,39,46) -126.953 estimate D2E/DX2 ! ! D1358 D(4,11,39,37) 37.6054 estimate D2E/DX2 ! ! D1359 D(4,11,39,41) 37.4006 estimate D2E/DX2 ! ! D1360 D(4,11,39,43) -26.3081 estimate D2E/DX2 ! ! D1361 D(4,11,39,45) -89.9007 estimate D2E/DX2 ! ! D1362 D(4,11,39,46) -55.1514 estimate D2E/DX2 ! ! D1363 D(7,11,39,37) -115.1032 estimate D2E/DX2 ! ! D1364 D(7,11,39,41) -115.308 estimate D2E/DX2 ! ! D1365 D(7,11,39,43) -179.0167 estimate D2E/DX2 ! ! D1366 D(7,11,39,45) 117.3907 estimate D2E/DX2 ! ! D1367 D(7,11,39,46) 152.14 estimate D2E/DX2 ! ! D1368 D(8,11,39,37) 115.9534 estimate D2E/DX2 ! ! D1369 D(8,11,39,41) 115.7485 estimate D2E/DX2 ! ! D1370 D(8,11,39,43) 52.0399 estimate D2E/DX2 ! ! D1371 D(8,11,39,45) -11.5527 estimate D2E/DX2 ! ! D1372 D(8,11,39,46) 23.1966 estimate D2E/DX2 ! ! D1373 D(9,11,39,37) -76.333 estimate D2E/DX2 ! ! D1374 D(9,11,39,41) -76.5378 estimate D2E/DX2 ! ! D1375 D(9,11,39,43) -140.2465 estimate D2E/DX2 ! ! D1376 D(9,11,39,45) 156.1609 estimate D2E/DX2 ! ! D1377 D(9,11,39,46) -169.0898 estimate D2E/DX2 ! ! D1378 D(10,11,39,37) 78.9362 estimate D2E/DX2 ! ! D1379 D(10,11,39,41) 78.7313 estimate D2E/DX2 ! ! D1380 D(10,11,39,43) 15.0227 estimate D2E/DX2 ! ! D1381 D(10,11,39,45) -48.5699 estimate D2E/DX2 ! ! D1382 D(10,11,39,46) -13.8206 estimate D2E/DX2 ! ! D1383 D(13,11,39,37) -178.1671 estimate D2E/DX2 ! ! D1384 D(13,11,39,41) -178.372 estimate D2E/DX2 ! ! D1385 D(13,11,39,43) 117.9194 estimate D2E/DX2 ! ! D1386 D(13,11,39,45) 54.3268 estimate D2E/DX2 ! ! D1387 D(13,11,39,46) 89.0761 estimate D2E/DX2 ! ! D1388 D(15,11,39,37) -179.2259 estimate D2E/DX2 ! ! D1389 D(15,11,39,41) -179.4308 estimate D2E/DX2 ! ! D1390 D(15,11,39,43) 116.8606 estimate D2E/DX2 ! ! D1391 D(15,11,39,45) 53.268 estimate D2E/DX2 ! ! D1392 D(15,11,39,46) 88.0173 estimate D2E/DX2 ! ! D1393 D(16,11,39,37) 92.5307 estimate D2E/DX2 ! ! D1394 D(16,11,39,41) 92.3258 estimate D2E/DX2 ! ! D1395 D(16,11,39,43) 28.6172 estimate D2E/DX2 ! ! D1396 D(16,11,39,45) -34.9754 estimate D2E/DX2 ! ! D1397 D(16,11,39,46) -0.2262 estimate D2E/DX2 ! ! D1398 D(7,13,17,16) -53.2634 estimate D2E/DX2 ! ! D1399 D(7,13,17,18) -92.612 estimate D2E/DX2 ! ! D1400 D(7,13,17,39) 38.1203 estimate D2E/DX2 ! ! D1401 D(7,13,17,45) 43.2329 estimate D2E/DX2 ! ! D1402 D(7,13,17,46) -28.0371 estimate D2E/DX2 ! ! D1403 D(8,13,17,16) 0.0821 estimate D2E/DX2 ! ! D1404 D(8,13,17,18) -39.2665 estimate D2E/DX2 ! ! D1405 D(8,13,17,39) 91.4658 estimate D2E/DX2 ! ! D1406 D(8,13,17,45) 96.5784 estimate D2E/DX2 ! ! D1407 D(8,13,17,46) 25.3084 estimate D2E/DX2 ! ! D1408 D(12,13,17,16) -13.4103 estimate D2E/DX2 ! ! D1409 D(12,13,17,18) -52.7588 estimate D2E/DX2 ! ! D1410 D(12,13,17,39) 77.9735 estimate D2E/DX2 ! ! D1411 D(12,13,17,45) 83.086 estimate D2E/DX2 ! ! D1412 D(12,13,17,46) 11.8161 estimate D2E/DX2 ! ! D1413 D(19,13,17,16) 90.1989 estimate D2E/DX2 ! ! D1414 D(19,13,17,18) 50.8503 estimate D2E/DX2 ! ! D1415 D(19,13,17,39) -178.4174 estimate D2E/DX2 ! ! D1416 D(19,13,17,45) -173.3048 estimate D2E/DX2 ! ! D1417 D(19,13,17,46) 115.4252 estimate D2E/DX2 ! ! D1418 D(7,13,20,14) -17.5033 estimate D2E/DX2 ! ! D1419 D(7,13,20,16) 56.1402 estimate D2E/DX2 ! ! D1420 D(7,13,20,18) 93.9096 estimate D2E/DX2 ! ! D1421 D(7,13,20,21) 1.5589 estimate D2E/DX2 ! ! D1422 D(11,13,20,14) -73.5462 estimate D2E/DX2 ! ! D1423 D(11,13,20,16) 0.0973 estimate D2E/DX2 ! ! D1424 D(11,13,20,18) 37.8667 estimate D2E/DX2 ! ! D1425 D(11,13,20,21) -54.484 estimate D2E/DX2 ! ! D1426 D(12,13,20,14) 0.9288 estimate D2E/DX2 ! ! D1427 D(12,13,20,16) 74.5723 estimate D2E/DX2 ! ! D1428 D(12,13,20,18) 112.3417 estimate D2E/DX2 ! ! D1429 D(12,13,20,21) 19.9911 estimate D2E/DX2 ! ! D1430 D(15,13,20,14) -109.9028 estimate D2E/DX2 ! ! D1431 D(15,13,20,16) -36.2593 estimate D2E/DX2 ! ! D1432 D(15,13,20,18) 1.5101 estimate D2E/DX2 ! ! D1433 D(15,13,20,21) -90.8405 estimate D2E/DX2 ! ! D1434 D(8,14,20,21) -123.1024 estimate D2E/DX2 ! ! D1435 D(4,16,17,13) 55.2461 estimate D2E/DX2 ! ! D1436 D(4,16,17,15) 20.6025 estimate D2E/DX2 ! ! D1437 D(4,16,17,39) -53.1177 estimate D2E/DX2 ! ! D1438 D(4,16,17,45) -91.5169 estimate D2E/DX2 ! ! D1439 D(8,16,17,13) -0.0821 estimate D2E/DX2 ! ! D1440 D(8,16,17,15) -34.7258 estimate D2E/DX2 ! ! D1441 D(8,16,17,39) -108.446 estimate D2E/DX2 ! ! D1442 D(8,16,17,45) -146.8451 estimate D2E/DX2 ! ! D1443 D(10,16,17,13) 35.4344 estimate D2E/DX2 ! ! D1444 D(10,16,17,15) 0.7908 estimate D2E/DX2 ! ! D1445 D(10,16,17,39) -72.9294 estimate D2E/DX2 ! ! D1446 D(10,16,17,45) -111.3286 estimate D2E/DX2 ! ! D1447 D(21,16,17,13) -56.8221 estimate D2E/DX2 ! ! D1448 D(21,16,17,15) -91.4657 estimate D2E/DX2 ! ! D1449 D(21,16,17,39) -165.1859 estimate D2E/DX2 ! ! D1450 D(21,16,17,45) 156.4149 estimate D2E/DX2 ! ! D1451 D(22,16,17,13) -97.4285 estimate D2E/DX2 ! ! D1452 D(22,16,17,15) -132.0721 estimate D2E/DX2 ! ! D1453 D(22,16,17,39) 154.2077 estimate D2E/DX2 ! ! D1454 D(22,16,17,45) 115.8085 estimate D2E/DX2 ! ! D1455 D(34,16,17,13) 108.1367 estimate D2E/DX2 ! ! D1456 D(34,16,17,15) 73.4931 estimate D2E/DX2 ! ! D1457 D(34,16,17,39) -0.2271 estimate D2E/DX2 ! ! D1458 D(34,16,17,45) -38.6263 estimate D2E/DX2 ! ! D1459 D(40,16,17,13) 144.408 estimate D2E/DX2 ! ! D1460 D(40,16,17,15) 109.7644 estimate D2E/DX2 ! ! D1461 D(40,16,17,39) 36.0442 estimate D2E/DX2 ! ! D1462 D(40,16,17,45) -2.355 estimate D2E/DX2 ! ! D1463 D(47,16,17,13) 165.0508 estimate D2E/DX2 ! ! D1464 D(47,16,17,15) 130.4072 estimate D2E/DX2 ! ! D1465 D(47,16,17,39) 56.687 estimate D2E/DX2 ! ! D1466 D(47,16,17,45) 18.2878 estimate D2E/DX2 ! ! D1467 D(20,17,18,16) 117.0836 estimate D2E/DX2 ! ! D1468 D(13,17,23,25) -0.0057 estimate D2E/DX2 ! ! D1469 D(13,17,23,26) 37.0489 estimate D2E/DX2 ! ! D1470 D(13,17,23,50) 145.4887 estimate D2E/DX2 ! ! D1471 D(13,17,23,51) 107.303 estimate D2E/DX2 ! ! D1472 D(15,17,23,25) -34.68 estimate D2E/DX2 ! ! D1473 D(15,17,23,26) 2.3746 estimate D2E/DX2 ! ! D1474 D(15,17,23,50) 110.8143 estimate D2E/DX2 ! ! D1475 D(15,17,23,51) 72.6287 estimate D2E/DX2 ! ! D1476 D(39,17,23,25) -108.3996 estimate D2E/DX2 ! ! D1477 D(39,17,23,26) -71.345 estimate D2E/DX2 ! ! D1478 D(39,17,23,50) 37.0947 estimate D2E/DX2 ! ! D1479 D(39,17,23,51) -1.0909 estimate D2E/DX2 ! ! D1480 D(45,17,23,25) -146.8025 estimate D2E/DX2 ! ! D1481 D(45,17,23,26) -109.7479 estimate D2E/DX2 ! ! D1482 D(45,17,23,50) -1.3081 estimate D2E/DX2 ! ! D1483 D(45,17,23,51) -39.4938 estimate D2E/DX2 ! ! D1484 D(4,16,20,13) -55.4063 estimate D2E/DX2 ! ! D1485 D(4,16,20,14) 35.0321 estimate D2E/DX2 ! ! D1486 D(4,16,20,19) -70.9019 estimate D2E/DX2 ! ! D1487 D(10,16,20,13) -35.3772 estimate D2E/DX2 ! ! D1488 D(10,16,20,14) 55.0612 estimate D2E/DX2 ! ! D1489 D(10,16,20,19) -50.8728 estimate D2E/DX2 ! ! D1490 D(11,16,20,13) -0.0966 estimate D2E/DX2 ! ! D1491 D(11,16,20,14) 90.3417 estimate D2E/DX2 ! ! D1492 D(11,16,20,19) -15.5922 estimate D2E/DX2 ! ! D1493 D(22,16,20,13) -146.403 estimate D2E/DX2 ! ! D1494 D(22,16,20,14) -55.9646 estimate D2E/DX2 ! ! D1495 D(22,16,20,19) -161.8986 estimate D2E/DX2 ! ! D1496 D(23,16,20,13) -126.4442 estimate D2E/DX2 ! ! D1497 D(23,16,20,14) -36.0059 estimate D2E/DX2 ! ! D1498 D(23,16,20,19) -141.9398 estimate D2E/DX2 ! ! D1499 D(34,16,20,13) 22.3741 estimate D2E/DX2 ! ! D1500 D(34,16,20,14) 112.8125 estimate D2E/DX2 ! ! D1501 D(34,16,20,19) 6.8786 estimate D2E/DX2 ! ! D1502 D(40,16,20,13) 91.0501 estimate D2E/DX2 ! ! D1503 D(40,16,20,14) -178.5116 estimate D2E/DX2 ! ! D1504 D(40,16,20,19) 75.5545 estimate D2E/DX2 ! ! D1505 D(46,16,20,13) 92.0837 estimate D2E/DX2 ! ! D1506 D(46,16,20,14) -177.4779 estimate D2E/DX2 ! ! D1507 D(46,16,20,19) 76.5881 estimate D2E/DX2 ! ! D1508 D(47,16,20,13) 156.083 estimate D2E/DX2 ! ! D1509 D(47,16,20,14) -113.4786 estimate D2E/DX2 ! ! D1510 D(47,16,20,19) 140.5874 estimate D2E/DX2 ! ! D1511 D(4,16,21,14) -89.9449 estimate D2E/DX2 ! ! D1512 D(4,16,21,24) 14.1524 estimate D2E/DX2 ! ! D1513 D(4,16,21,25) 0.5171 estimate D2E/DX2 ! ! D1514 D(10,16,21,14) -55.1863 estimate D2E/DX2 ! ! D1515 D(10,16,21,24) 48.9109 estimate D2E/DX2 ! ! D1516 D(10,16,21,25) 35.2757 estimate D2E/DX2 ! ! D1517 D(11,16,21,14) -36.1283 estimate D2E/DX2 ! ! D1518 D(11,16,21,24) 67.969 estimate D2E/DX2 ! ! D1519 D(11,16,21,25) 54.3337 estimate D2E/DX2 ! ! D1520 D(17,16,21,14) 37.4546 estimate D2E/DX2 ! ! D1521 D(17,16,21,24) 141.5519 estimate D2E/DX2 ! ! D1522 D(17,16,21,25) 127.9166 estimate D2E/DX2 ! ! D1523 D(18,16,21,14) 55.5157 estimate D2E/DX2 ! ! D1524 D(18,16,21,24) 159.6129 estimate D2E/DX2 ! ! D1525 D(18,16,21,25) 145.9777 estimate D2E/DX2 ! ! D1526 D(34,16,21,14) -115.9934 estimate D2E/DX2 ! ! D1527 D(34,16,21,24) -11.8961 estimate D2E/DX2 ! ! D1528 D(34,16,21,25) -25.5314 estimate D2E/DX2 ! ! D1529 D(40,16,21,14) -179.4701 estimate D2E/DX2 ! ! D1530 D(40,16,21,24) -75.3728 estimate D2E/DX2 ! ! D1531 D(40,16,21,25) -89.0081 estimate D2E/DX2 ! ! D1532 D(46,16,21,14) 118.6226 estimate D2E/DX2 ! ! D1533 D(46,16,21,24) -137.2801 estimate D2E/DX2 ! ! D1534 D(46,16,21,25) -150.9154 estimate D2E/DX2 ! ! D1535 D(47,16,21,14) 179.376 estimate D2E/DX2 ! ! D1536 D(47,16,21,24) -76.5267 estimate D2E/DX2 ! ! D1537 D(47,16,21,25) -90.162 estimate D2E/DX2 ! ! D1538 D(8,16,23,25) 0.0851 estimate D2E/DX2 ! ! D1539 D(8,16,23,26) 37.1369 estimate D2E/DX2 ! ! D1540 D(8,16,23,50) 145.5654 estimate D2E/DX2 ! ! D1541 D(8,16,23,51) 107.3438 estimate D2E/DX2 ! ! D1542 D(10,16,23,25) -35.4148 estimate D2E/DX2 ! ! D1543 D(10,16,23,26) 1.637 estimate D2E/DX2 ! ! D1544 D(10,16,23,50) 110.0655 estimate D2E/DX2 ! ! D1545 D(10,16,23,51) 71.8439 estimate D2E/DX2 ! ! D1546 D(11,16,23,25) -55.786 estimate D2E/DX2 ! ! D1547 D(11,16,23,26) -18.7343 estimate D2E/DX2 ! ! D1548 D(11,16,23,50) 89.6943 estimate D2E/DX2 ! ! D1549 D(11,16,23,51) 51.4726 estimate D2E/DX2 ! ! D1550 D(18,16,23,25) 91.7043 estimate D2E/DX2 ! ! D1551 D(18,16,23,26) 128.756 estimate D2E/DX2 ! ! D1552 D(18,16,23,50) -122.8154 estimate D2E/DX2 ! ! D1553 D(18,16,23,51) -161.0371 estimate D2E/DX2 ! ! D1554 D(20,16,23,25) 55.7265 estimate D2E/DX2 ! ! D1555 D(20,16,23,26) 92.7782 estimate D2E/DX2 ! ! D1556 D(20,16,23,50) -158.7932 estimate D2E/DX2 ! ! D1557 D(20,16,23,51) 162.9851 estimate D2E/DX2 ! ! D1558 D(34,16,23,25) -108.0888 estimate D2E/DX2 ! ! D1559 D(34,16,23,26) -71.0371 estimate D2E/DX2 ! ! D1560 D(34,16,23,50) 37.3915 estimate D2E/DX2 ! ! D1561 D(34,16,23,51) -0.8302 estimate D2E/DX2 ! ! D1562 D(40,16,23,25) -144.4074 estimate D2E/DX2 ! ! D1563 D(40,16,23,26) -107.3557 estimate D2E/DX2 ! ! D1564 D(40,16,23,50) 1.0729 estimate D2E/DX2 ! ! D1565 D(40,16,23,51) -37.1488 estimate D2E/DX2 ! ! D1566 D(46,16,23,25) -165.382 estimate D2E/DX2 ! ! D1567 D(46,16,23,26) -128.3303 estimate D2E/DX2 ! ! D1568 D(46,16,23,50) -19.9017 estimate D2E/DX2 ! ! D1569 D(46,16,23,51) -58.1234 estimate D2E/DX2 ! ! D1570 D(8,16,34,27) -32.3504 estimate D2E/DX2 ! ! D1571 D(8,16,34,30) -111.3893 estimate D2E/DX2 ! ! D1572 D(8,16,34,32) -55.1817 estimate D2E/DX2 ! ! D1573 D(8,16,34,33) 37.5274 estimate D2E/DX2 ! ! D1574 D(8,16,34,36) 179.0851 estimate D2E/DX2 ! ! D1575 D(8,16,34,37) 115.8557 estimate D2E/DX2 ! ! D1576 D(8,16,34,38) 57.8588 estimate D2E/DX2 ! ! D1577 D(8,16,34,39) 92.7697 estimate D2E/DX2 ! ! D1578 D(8,16,34,42) -179.4028 estimate D2E/DX2 ! ! D1579 D(8,16,34,51) -89.6439 estimate D2E/DX2 ! ! D1580 D(10,16,34,27) -33.1353 estimate D2E/DX2 ! ! D1581 D(10,16,34,30) -112.1741 estimate D2E/DX2 ! ! D1582 D(10,16,34,32) -55.9665 estimate D2E/DX2 ! ! D1583 D(10,16,34,33) 36.7426 estimate D2E/DX2 ! ! D1584 D(10,16,34,36) 178.3003 estimate D2E/DX2 ! ! D1585 D(10,16,34,37) 115.0709 estimate D2E/DX2 ! ! D1586 D(10,16,34,38) 57.074 estimate D2E/DX2 ! ! D1587 D(10,16,34,39) 91.9849 estimate D2E/DX2 ! ! D1588 D(10,16,34,42) 179.8124 estimate D2E/DX2 ! ! D1589 D(10,16,34,51) -90.4287 estimate D2E/DX2 ! ! D1590 D(17,16,34,27) -124.8962 estimate D2E/DX2 ! ! D1591 D(17,16,34,30) 156.0649 estimate D2E/DX2 ! ! D1592 D(17,16,34,32) -147.7274 estimate D2E/DX2 ! ! D1593 D(17,16,34,33) -55.0183 estimate D2E/DX2 ! ! D1594 D(17,16,34,36) 86.5394 estimate D2E/DX2 ! ! D1595 D(17,16,34,37) 23.31 estimate D2E/DX2 ! ! D1596 D(17,16,34,38) -34.687 estimate D2E/DX2 ! ! D1597 D(17,16,34,39) 0.2239 estimate D2E/DX2 ! ! D1598 D(17,16,34,42) 88.0515 estimate D2E/DX2 ! ! D1599 D(17,16,34,51) 177.8103 estimate D2E/DX2 ! ! D1600 D(18,16,34,27) -136.4842 estimate D2E/DX2 ! ! D1601 D(18,16,34,30) 144.4769 estimate D2E/DX2 ! ! D1602 D(18,16,34,32) -159.3155 estimate D2E/DX2 ! ! D1603 D(18,16,34,33) -66.6063 estimate D2E/DX2 ! ! D1604 D(18,16,34,36) 74.9514 estimate D2E/DX2 ! ! D1605 D(18,16,34,37) 11.7219 estimate D2E/DX2 ! ! D1606 D(18,16,34,38) -46.275 estimate D2E/DX2 ! ! D1607 D(18,16,34,39) -11.3641 estimate D2E/DX2 ! ! D1608 D(18,16,34,42) 76.4634 estimate D2E/DX2 ! ! D1609 D(18,16,34,51) 166.2223 estimate D2E/DX2 ! ! D1610 D(20,16,34,27) -95.4739 estimate D2E/DX2 ! ! D1611 D(20,16,34,30) -174.5128 estimate D2E/DX2 ! ! D1612 D(20,16,34,32) -118.3051 estimate D2E/DX2 ! ! D1613 D(20,16,34,33) -25.596 estimate D2E/DX2 ! ! D1614 D(20,16,34,36) 115.9617 estimate D2E/DX2 ! ! D1615 D(20,16,34,37) 52.7323 estimate D2E/DX2 ! ! D1616 D(20,16,34,38) -5.2647 estimate D2E/DX2 ! ! D1617 D(20,16,34,39) 29.6462 estimate D2E/DX2 ! ! D1618 D(20,16,34,42) 117.4738 estimate D2E/DX2 ! ! D1619 D(20,16,34,51) -152.7674 estimate D2E/DX2 ! ! D1620 D(21,16,34,27) 32.9523 estimate D2E/DX2 ! ! D1621 D(21,16,34,30) -46.0866 estimate D2E/DX2 ! ! D1622 D(21,16,34,32) 10.1211 estimate D2E/DX2 ! ! D1623 D(21,16,34,33) 102.8302 estimate D2E/DX2 ! ! D1624 D(21,16,34,36) -115.6121 estimate D2E/DX2 ! ! D1625 D(21,16,34,37) -178.8416 estimate D2E/DX2 ! ! D1626 D(21,16,34,38) 123.1615 estimate D2E/DX2 ! ! D1627 D(21,16,34,39) 158.0724 estimate D2E/DX2 ! ! D1628 D(21,16,34,42) -114.1 estimate D2E/DX2 ! ! D1629 D(21,16,34,51) -24.3412 estimate D2E/DX2 ! ! D1630 D(22,16,34,27) 71.4778 estimate D2E/DX2 ! ! D1631 D(22,16,34,30) -7.561 estimate D2E/DX2 ! ! D1632 D(22,16,34,32) 48.6466 estimate D2E/DX2 ! ! D1633 D(22,16,34,33) 141.3557 estimate D2E/DX2 ! ! D1634 D(22,16,34,36) -77.0866 estimate D2E/DX2 ! ! D1635 D(22,16,34,37) -140.316 estimate D2E/DX2 ! ! D1636 D(22,16,34,38) 161.6871 estimate D2E/DX2 ! ! D1637 D(22,16,34,39) -163.4021 estimate D2E/DX2 ! ! D1638 D(22,16,34,42) -75.5745 estimate D2E/DX2 ! ! D1639 D(22,16,34,51) 14.1843 estimate D2E/DX2 ! ! D1640 D(23,16,34,27) 58.1121 estimate D2E/DX2 ! ! D1641 D(23,16,34,30) -20.9268 estimate D2E/DX2 ! ! D1642 D(23,16,34,32) 35.2809 estimate D2E/DX2 ! ! D1643 D(23,16,34,33) 127.99 estimate D2E/DX2 ! ! D1644 D(23,16,34,36) -90.4523 estimate D2E/DX2 ! ! D1645 D(23,16,34,37) -153.6818 estimate D2E/DX2 ! ! D1646 D(23,16,34,38) 148.3213 estimate D2E/DX2 ! ! D1647 D(23,16,34,39) -176.7678 estimate D2E/DX2 ! ! D1648 D(23,16,34,42) -88.9403 estimate D2E/DX2 ! ! D1649 D(23,16,34,51) 0.8186 estimate D2E/DX2 ! ! D1650 D(4,16,46,39) 55.1376 estimate D2E/DX2 ! ! D1651 D(4,16,46,42) -30.9705 estimate D2E/DX2 ! ! D1652 D(4,16,46,43) 28.2677 estimate D2E/DX2 ! ! D1653 D(4,16,46,44) -29.1461 estimate D2E/DX2 ! ! D1654 D(4,16,46,45) 91.278 estimate D2E/DX2 ! ! D1655 D(8,16,46,39) -26.1875 estimate D2E/DX2 ! ! D1656 D(8,16,46,42) -112.2957 estimate D2E/DX2 ! ! D1657 D(8,16,46,43) -53.0575 estimate D2E/DX2 ! ! D1658 D(8,16,46,44) -110.4713 estimate D2E/DX2 ! ! D1659 D(8,16,46,45) 9.9528 estimate D2E/DX2 ! ! D1660 D(10,16,46,39) 13.6346 estimate D2E/DX2 ! ! D1661 D(10,16,46,42) -72.4736 estimate D2E/DX2 ! ! D1662 D(10,16,46,43) -13.2353 estimate D2E/DX2 ! ! D1663 D(10,16,46,44) -70.6492 estimate D2E/DX2 ! ! D1664 D(10,16,46,45) 49.775 estimate D2E/DX2 ! ! D1665 D(11,16,46,39) -0.2231 estimate D2E/DX2 ! ! D1666 D(11,16,46,42) -86.3313 estimate D2E/DX2 ! ! D1667 D(11,16,46,43) -27.0931 estimate D2E/DX2 ! ! D1668 D(11,16,46,44) -84.5069 estimate D2E/DX2 ! ! D1669 D(11,16,46,45) 35.9172 estimate D2E/DX2 ! ! D1670 D(18,16,46,39) -91.9483 estimate D2E/DX2 ! ! D1671 D(18,16,46,42) -178.0565 estimate D2E/DX2 ! ! D1672 D(18,16,46,43) -118.8183 estimate D2E/DX2 ! ! D1673 D(18,16,46,44) -176.2321 estimate D2E/DX2 ! ! D1674 D(18,16,46,45) -55.808 estimate D2E/DX2 ! ! D1675 D(20,16,46,39) -91.8261 estimate D2E/DX2 ! ! D1676 D(20,16,46,42) -177.9342 estimate D2E/DX2 ! ! D1677 D(20,16,46,43) -118.696 estimate D2E/DX2 ! ! D1678 D(20,16,46,44) -176.1098 estimate D2E/DX2 ! ! D1679 D(20,16,46,45) -55.6857 estimate D2E/DX2 ! ! D1680 D(21,16,46,39) -158.8416 estimate D2E/DX2 ! ! D1681 D(21,16,46,42) 115.0502 estimate D2E/DX2 ! ! D1682 D(21,16,46,43) 174.2884 estimate D2E/DX2 ! ! D1683 D(21,16,46,44) 116.8746 estimate D2E/DX2 ! ! D1684 D(21,16,46,45) -122.7013 estimate D2E/DX2 ! ! D1685 D(22,16,46,39) 164.8729 estimate D2E/DX2 ! ! D1686 D(22,16,46,42) 78.7648 estimate D2E/DX2 ! ! D1687 D(22,16,46,43) 138.003 estimate D2E/DX2 ! ! D1688 D(22,16,46,44) 80.5892 estimate D2E/DX2 ! ! D1689 D(22,16,46,45) -158.9867 estimate D2E/DX2 ! ! D1690 D(23,16,46,39) 125.103 estimate D2E/DX2 ! ! D1691 D(23,16,46,42) 38.9948 estimate D2E/DX2 ! ! D1692 D(23,16,46,43) 98.233 estimate D2E/DX2 ! ! D1693 D(23,16,46,44) 40.8192 estimate D2E/DX2 ! ! D1694 D(23,16,46,45) 161.2433 estimate D2E/DX2 ! ! D1695 D(4,16,47,42) 87.4715 estimate D2E/DX2 ! ! D1696 D(4,16,47,48) 84.3325 estimate D2E/DX2 ! ! D1697 D(4,16,47,49) 25.7013 estimate D2E/DX2 ! ! D1698 D(4,16,47,50) -33.8536 estimate D2E/DX2 ! ! D1699 D(4,16,47,51) 0.4571 estimate D2E/DX2 ! ! D1700 D(8,16,47,42) 113.7644 estimate D2E/DX2 ! ! D1701 D(8,16,47,48) 110.6255 estimate D2E/DX2 ! ! D1702 D(8,16,47,49) 51.9942 estimate D2E/DX2 ! ! D1703 D(8,16,47,50) -7.5606 estimate D2E/DX2 ! ! D1704 D(8,16,47,51) 26.7501 estimate D2E/DX2 ! ! D1705 D(10,16,47,42) 74.2491 estimate D2E/DX2 ! ! D1706 D(10,16,47,48) 71.1101 estimate D2E/DX2 ! ! D1707 D(10,16,47,49) 12.4789 estimate D2E/DX2 ! ! D1708 D(10,16,47,50) -47.0759 estimate D2E/DX2 ! ! D1709 D(10,16,47,51) -12.7652 estimate D2E/DX2 ! ! D1710 D(11,16,47,42) 32.5633 estimate D2E/DX2 ! ! D1711 D(11,16,47,48) 29.4243 estimate D2E/DX2 ! ! D1712 D(11,16,47,49) -29.2069 estimate D2E/DX2 ! ! D1713 D(11,16,47,50) -88.7618 estimate D2E/DX2 ! ! D1714 D(11,16,47,51) -54.4511 estimate D2E/DX2 ! ! D1715 D(17,16,47,42) -38.7658 estimate D2E/DX2 ! ! D1716 D(17,16,47,48) -41.9047 estimate D2E/DX2 ! ! D1717 D(17,16,47,49) -100.536 estimate D2E/DX2 ! ! D1718 D(17,16,47,50) -160.0908 estimate D2E/DX2 ! ! D1719 D(17,16,47,51) -125.7801 estimate D2E/DX2 ! ! D1720 D(18,16,47,42) -82.6967 estimate D2E/DX2 ! ! D1721 D(18,16,47,48) -85.8356 estimate D2E/DX2 ! ! D1722 D(18,16,47,49) -144.4669 estimate D2E/DX2 ! ! D1723 D(18,16,47,50) 155.9783 estimate D2E/DX2 ! ! D1724 D(18,16,47,51) -169.711 estimate D2E/DX2 ! ! D1725 D(20,16,47,42) -119.4888 estimate D2E/DX2 ! ! D1726 D(20,16,47,48) -122.6278 estimate D2E/DX2 ! ! D1727 D(20,16,47,49) 178.741 estimate D2E/DX2 ! ! D1728 D(20,16,47,50) 119.1861 estimate D2E/DX2 ! ! D1729 D(20,16,47,51) 153.4969 estimate D2E/DX2 ! ! D1730 D(21,16,47,42) 177.4056 estimate D2E/DX2 ! ! D1731 D(21,16,47,48) 174.2667 estimate D2E/DX2 ! ! D1732 D(21,16,47,49) 115.6354 estimate D2E/DX2 ! ! D1733 D(21,16,47,50) 56.0806 estimate D2E/DX2 ! ! D1734 D(21,16,47,51) 90.3913 estimate D2E/DX2 ! ! D1735 D(22,16,47,42) 177.4094 estimate D2E/DX2 ! ! D1736 D(22,16,47,48) 174.2704 estimate D2E/DX2 ! ! D1737 D(22,16,47,49) 115.6392 estimate D2E/DX2 ! ! D1738 D(22,16,47,50) 56.0843 estimate D2E/DX2 ! ! D1739 D(22,16,47,51) 90.395 estimate D2E/DX2 ! ! D1740 D(11,17,20,8) 1.5071 estimate D2E/DX2 ! ! D1741 D(11,17,20,14) 17.2359 estimate D2E/DX2 ! ! D1742 D(11,17,20,19) -88.3328 estimate D2E/DX2 ! ! D1743 D(11,17,20,21) 58.2513 estimate D2E/DX2 ! ! D1744 D(15,17,20,8) 36.5082 estimate D2E/DX2 ! ! D1745 D(15,17,20,14) 52.237 estimate D2E/DX2 ! ! D1746 D(15,17,20,19) -53.3316 estimate D2E/DX2 ! ! D1747 D(15,17,20,21) 93.2525 estimate D2E/DX2 ! ! D1748 D(39,17,20,8) -21.8332 estimate D2E/DX2 ! ! D1749 D(39,17,20,14) -6.1044 estimate D2E/DX2 ! ! D1750 D(39,17,20,19) -111.6731 estimate D2E/DX2 ! ! D1751 D(39,17,20,21) 34.911 estimate D2E/DX2 ! ! D1752 D(45,17,20,8) -96.0442 estimate D2E/DX2 ! ! D1753 D(45,17,20,14) -80.3154 estimate D2E/DX2 ! ! D1754 D(45,17,20,19) 174.1159 estimate D2E/DX2 ! ! D1755 D(45,17,20,21) -39.3 estimate D2E/DX2 ! ! D1756 D(46,17,20,8) -91.9841 estimate D2E/DX2 ! ! D1757 D(46,17,20,14) -76.2553 estimate D2E/DX2 ! ! D1758 D(46,17,20,19) 178.1761 estimate D2E/DX2 ! ! D1759 D(46,17,20,21) -35.2398 estimate D2E/DX2 ! ! D1760 D(13,17,39,33) -35.6848 estimate D2E/DX2 ! ! D1761 D(13,17,39,34) -89.2653 estimate D2E/DX2 ! ! D1762 D(13,17,39,37) -113.1143 estimate D2E/DX2 ! ! D1763 D(13,17,39,38) -54.7823 estimate D2E/DX2 ! ! D1764 D(13,17,39,41) -179.8937 estimate D2E/DX2 ! ! D1765 D(13,17,39,43) -179.0897 estimate D2E/DX2 ! ! D1766 D(15,17,39,33) -36.3412 estimate D2E/DX2 ! ! D1767 D(15,17,39,34) -89.9217 estimate D2E/DX2 ! ! D1768 D(15,17,39,37) -113.7707 estimate D2E/DX2 ! ! D1769 D(15,17,39,38) -55.4386 estimate D2E/DX2 ! ! D1770 D(15,17,39,41) 179.45 estimate D2E/DX2 ! ! D1771 D(15,17,39,43) -179.7461 estimate D2E/DX2 ! ! D1772 D(16,17,39,33) 53.8061 estimate D2E/DX2 ! ! D1773 D(16,17,39,34) 0.2256 estimate D2E/DX2 ! ! D1774 D(16,17,39,37) -23.6234 estimate D2E/DX2 ! ! D1775 D(16,17,39,38) 34.7086 estimate D2E/DX2 ! ! D1776 D(16,17,39,41) -90.4028 estimate D2E/DX2 ! ! D1777 D(16,17,39,43) -89.5988 estimate D2E/DX2 ! ! D1778 D(18,17,39,33) 66.4475 estimate D2E/DX2 ! ! D1779 D(18,17,39,34) 12.867 estimate D2E/DX2 ! ! D1780 D(18,17,39,37) -10.982 estimate D2E/DX2 ! ! D1781 D(18,17,39,38) 47.3501 estimate D2E/DX2 ! ! D1782 D(18,17,39,41) -77.7613 estimate D2E/DX2 ! ! D1783 D(18,17,39,43) -76.9574 estimate D2E/DX2 ! ! D1784 D(20,17,39,33) 26.1277 estimate D2E/DX2 ! ! D1785 D(20,17,39,34) -27.4528 estimate D2E/DX2 ! ! D1786 D(20,17,39,37) -51.3018 estimate D2E/DX2 ! ! D1787 D(20,17,39,38) 7.0303 estimate D2E/DX2 ! ! D1788 D(20,17,39,41) -118.0811 estimate D2E/DX2 ! ! D1789 D(20,17,39,43) -117.2772 estimate D2E/DX2 ! ! D1790 D(11,17,46,34) -0.8239 estimate D2E/DX2 ! ! D1791 D(11,17,46,40) -33.9361 estimate D2E/DX2 ! ! D1792 D(11,17,46,42) 22.1731 estimate D2E/DX2 ! ! D1793 D(11,17,46,43) 86.0832 estimate D2E/DX2 ! ! D1794 D(11,17,46,44) 83.0244 estimate D2E/DX2 ! ! D1795 D(11,17,46,47) -53.9893 estimate D2E/DX2 ! ! D1796 D(13,17,46,34) 24.8892 estimate D2E/DX2 ! ! D1797 D(13,17,46,40) -8.2229 estimate D2E/DX2 ! ! D1798 D(13,17,46,42) 47.8863 estimate D2E/DX2 ! ! D1799 D(13,17,46,43) 111.7964 estimate D2E/DX2 ! ! D1800 D(13,17,46,44) 108.7376 estimate D2E/DX2 ! ! D1801 D(13,17,46,47) -28.2761 estimate D2E/DX2 ! ! D1802 D(15,17,46,34) -15.437 estimate D2E/DX2 ! ! D1803 D(15,17,46,40) -48.5491 estimate D2E/DX2 ! ! D1804 D(15,17,46,42) 7.5601 estimate D2E/DX2 ! ! D1805 D(15,17,46,43) 71.4702 estimate D2E/DX2 ! ! D1806 D(15,17,46,44) 68.4114 estimate D2E/DX2 ! ! D1807 D(15,17,46,47) -68.6023 estimate D2E/DX2 ! ! D1808 D(18,17,46,34) 91.5683 estimate D2E/DX2 ! ! D1809 D(18,17,46,40) 58.4562 estimate D2E/DX2 ! ! D1810 D(18,17,46,42) 114.5653 estimate D2E/DX2 ! ! D1811 D(18,17,46,43) 178.4755 estimate D2E/DX2 ! ! D1812 D(18,17,46,44) 175.4167 estimate D2E/DX2 ! ! D1813 D(18,17,46,47) 38.403 estimate D2E/DX2 ! ! D1814 D(20,17,46,34) 89.7283 estimate D2E/DX2 ! ! D1815 D(20,17,46,40) 56.6162 estimate D2E/DX2 ! ! D1816 D(20,17,46,42) 112.7253 estimate D2E/DX2 ! ! D1817 D(20,17,46,43) 176.6354 estimate D2E/DX2 ! ! D1818 D(20,17,46,44) 173.5766 estimate D2E/DX2 ! ! D1819 D(20,17,46,47) 36.5629 estimate D2E/DX2 ! ! D1820 D(13,20,21,22) 89.9411 estimate D2E/DX2 ! ! D1821 D(13,20,21,23) 70.1576 estimate D2E/DX2 ! ! D1822 D(13,20,21,24) -34.0842 estimate D2E/DX2 ! ! D1823 D(13,20,21,25) 0.2411 estimate D2E/DX2 ! ! D1824 D(17,20,21,22) 17.8608 estimate D2E/DX2 ! ! D1825 D(17,20,21,23) -1.9227 estimate D2E/DX2 ! ! D1826 D(17,20,21,24) -106.1645 estimate D2E/DX2 ! ! D1827 D(17,20,21,25) -71.8392 estimate D2E/DX2 ! ! D1828 D(18,20,21,22) -2.2945 estimate D2E/DX2 ! ! D1829 D(18,20,21,23) -22.078 estimate D2E/DX2 ! ! D1830 D(18,20,21,24) -126.3198 estimate D2E/DX2 ! ! D1831 D(18,20,21,25) -91.9945 estimate D2E/DX2 ! ! D1832 D(19,20,21,22) 122.0586 estimate D2E/DX2 ! ! D1833 D(19,20,21,23) 102.2751 estimate D2E/DX2 ! ! D1834 D(19,20,21,24) -1.9667 estimate D2E/DX2 ! ! D1835 D(19,20,21,25) 32.3586 estimate D2E/DX2 ! ! D1836 D(23,21,22,16) 119.2761 estimate D2E/DX2 ! ! D1837 D(8,21,23,4) -1.0244 estimate D2E/DX2 ! ! D1838 D(8,21,23,26) -34.1357 estimate D2E/DX2 ! ! D1839 D(8,21,23,47) 90.9815 estimate D2E/DX2 ! ! D1840 D(8,21,23,50) 93.3443 estimate D2E/DX2 ! ! D1841 D(8,21,23,51) 20.8383 estimate D2E/DX2 ! ! D1842 D(14,21,23,4) -15.442 estimate D2E/DX2 ! ! D1843 D(14,21,23,26) -48.5534 estimate D2E/DX2 ! ! D1844 D(14,21,23,47) 76.5639 estimate D2E/DX2 ! ! D1845 D(14,21,23,50) 78.9266 estimate D2E/DX2 ! ! D1846 D(14,21,23,51) 6.4206 estimate D2E/DX2 ! ! D1847 D(20,21,23,4) -55.6521 estimate D2E/DX2 ! ! D1848 D(20,21,23,26) -88.7634 estimate D2E/DX2 ! ! D1849 D(20,21,23,47) 36.3538 estimate D2E/DX2 ! ! D1850 D(20,21,23,50) 38.7166 estimate D2E/DX2 ! ! D1851 D(20,21,23,51) -33.7894 estimate D2E/DX2 ! ! D1852 D(24,21,23,4) 89.2826 estimate D2E/DX2 ! ! D1853 D(24,21,23,26) 56.1712 estimate D2E/DX2 ! ! D1854 D(24,21,23,47) -178.7116 estimate D2E/DX2 ! ! D1855 D(24,21,23,50) -176.3488 estimate D2E/DX2 ! ! D1856 D(24,21,23,51) 111.1452 estimate D2E/DX2 ! ! D1857 D(14,21,25,1) 16.744 estimate D2E/DX2 ! ! D1858 D(14,21,25,4) 71.8716 estimate D2E/DX2 ! ! D1859 D(14,21,25,6) -1.2949 estimate D2E/DX2 ! ! D1860 D(14,21,25,26) 108.0582 estimate D2E/DX2 ! ! D1861 D(16,21,25,1) -55.6607 estimate D2E/DX2 ! ! D1862 D(16,21,25,4) -0.5331 estimate D2E/DX2 ! ! D1863 D(16,21,25,6) -73.6996 estimate D2E/DX2 ! ! D1864 D(16,21,25,26) 35.6535 estimate D2E/DX2 ! ! D1865 D(20,21,25,1) -1.9998 estimate D2E/DX2 ! ! D1866 D(20,21,25,4) 53.1278 estimate D2E/DX2 ! ! D1867 D(20,21,25,6) -20.0387 estimate D2E/DX2 ! ! D1868 D(20,21,25,26) 89.3144 estimate D2E/DX2 ! ! D1869 D(22,21,25,1) -91.7603 estimate D2E/DX2 ! ! D1870 D(22,21,25,4) -36.6327 estimate D2E/DX2 ! ! D1871 D(22,21,25,6) -109.7992 estimate D2E/DX2 ! ! D1872 D(22,21,25,26) -0.4461 estimate D2E/DX2 ! ! D1873 D(16,23,25,1) 54.1052 estimate D2E/DX2 ! ! D1874 D(16,23,25,6) 12.6383 estimate D2E/DX2 ! ! D1875 D(16,23,25,8) -0.0839 estimate D2E/DX2 ! ! D1876 D(16,23,25,24) -89.7436 estimate D2E/DX2 ! ! D1877 D(22,23,25,1) 89.0783 estimate D2E/DX2 ! ! D1878 D(22,23,25,6) 47.6114 estimate D2E/DX2 ! ! D1879 D(22,23,25,8) 34.8891 estimate D2E/DX2 ! ! D1880 D(22,23,25,24) -54.7705 estimate D2E/DX2 ! ! D1881 D(47,23,25,1) 29.9996 estimate D2E/DX2 ! ! D1882 D(47,23,25,6) -11.4673 estimate D2E/DX2 ! ! D1883 D(47,23,25,8) -24.1895 estimate D2E/DX2 ! ! D1884 D(47,23,25,24) -113.8492 estimate D2E/DX2 ! ! D1885 D(50,23,25,1) -39.4176 estimate D2E/DX2 ! ! D1886 D(50,23,25,6) -80.8845 estimate D2E/DX2 ! ! D1887 D(50,23,25,8) -93.6068 estimate D2E/DX2 ! ! D1888 D(50,23,25,24) 176.7336 estimate D2E/DX2 ! ! D1889 D(51,23,25,1) -38.316 estimate D2E/DX2 ! ! D1890 D(51,23,25,6) -79.7829 estimate D2E/DX2 ! ! D1891 D(51,23,25,8) -92.5052 estimate D2E/DX2 ! ! D1892 D(51,23,25,24) 177.8352 estimate D2E/DX2 ! ! D1893 D(25,23,26,4) 115.5953 estimate D2E/DX2 ! ! D1894 D(4,23,47,34) -1.6224 estimate D2E/DX2 ! ! D1895 D(4,23,47,40) 33.0125 estimate D2E/DX2 ! ! D1896 D(4,23,47,42) -29.0597 estimate D2E/DX2 ! ! D1897 D(4,23,47,46) 53.9962 estimate D2E/DX2 ! ! D1898 D(4,23,47,48) -88.8817 estimate D2E/DX2 ! ! D1899 D(4,23,47,49) -89.641 estimate D2E/DX2 ! ! D1900 D(21,23,47,34) -91.4213 estimate D2E/DX2 ! ! D1901 D(21,23,47,40) -56.7864 estimate D2E/DX2 ! ! D1902 D(21,23,47,42) -118.8586 estimate D2E/DX2 ! ! D1903 D(21,23,47,46) -35.8027 estimate D2E/DX2 ! ! D1904 D(21,23,47,48) -178.6806 estimate D2E/DX2 ! ! D1905 D(21,23,47,49) -179.44 estimate D2E/DX2 ! ! D1906 D(22,23,47,34) -91.1541 estimate D2E/DX2 ! ! D1907 D(22,23,47,40) -56.5191 estimate D2E/DX2 ! ! D1908 D(22,23,47,42) -118.5913 estimate D2E/DX2 ! ! D1909 D(22,23,47,46) -35.5354 estimate D2E/DX2 ! ! D1910 D(22,23,47,48) -178.4133 estimate D2E/DX2 ! ! D1911 D(22,23,47,49) -179.1727 estimate D2E/DX2 ! ! D1912 D(25,23,47,34) -27.3763 estimate D2E/DX2 ! ! D1913 D(25,23,47,40) 7.2586 estimate D2E/DX2 ! ! D1914 D(25,23,47,42) -54.8136 estimate D2E/DX2 ! ! D1915 D(25,23,47,46) 28.2423 estimate D2E/DX2 ! ! D1916 D(25,23,47,48) -114.6356 estimate D2E/DX2 ! ! D1917 D(25,23,47,49) -115.395 estimate D2E/DX2 ! ! D1918 D(26,23,47,34) 13.3171 estimate D2E/DX2 ! ! D1919 D(26,23,47,40) 47.952 estimate D2E/DX2 ! ! D1920 D(26,23,47,42) -14.1202 estimate D2E/DX2 ! ! D1921 D(26,23,47,46) 68.9357 estimate D2E/DX2 ! ! D1922 D(26,23,47,48) -73.9422 estimate D2E/DX2 ! ! D1923 D(26,23,47,49) -74.7016 estimate D2E/DX2 ! ! D1924 D(16,23,51,27) -53.6587 estimate D2E/DX2 ! ! D1925 D(16,23,51,30) 21.1654 estimate D2E/DX2 ! ! D1926 D(16,23,51,32) -33.6285 estimate D2E/DX2 ! ! D1927 D(16,23,51,34) 0.8175 estimate D2E/DX2 ! ! D1928 D(16,23,51,49) 90.547 estimate D2E/DX2 ! ! D1929 D(16,23,51,52) 89.8019 estimate D2E/DX2 ! ! D1930 D(21,23,51,27) -25.329 estimate D2E/DX2 ! ! D1931 D(21,23,51,30) 49.4951 estimate D2E/DX2 ! ! D1932 D(21,23,51,32) -5.2987 estimate D2E/DX2 ! ! D1933 D(21,23,51,34) 29.1473 estimate D2E/DX2 ! ! D1934 D(21,23,51,49) 118.8767 estimate D2E/DX2 ! ! D1935 D(21,23,51,52) 118.1317 estimate D2E/DX2 ! ! D1936 D(22,23,51,27) -67.1989 estimate D2E/DX2 ! ! D1937 D(22,23,51,30) 7.6252 estimate D2E/DX2 ! ! D1938 D(22,23,51,32) -47.1686 estimate D2E/DX2 ! ! D1939 D(22,23,51,34) -12.7226 estimate D2E/DX2 ! ! D1940 D(22,23,51,49) 77.0068 estimate D2E/DX2 ! ! D1941 D(22,23,51,52) 76.2618 estimate D2E/DX2 ! ! D1942 D(25,23,51,27) 36.4594 estimate D2E/DX2 ! ! D1943 D(25,23,51,30) 111.2835 estimate D2E/DX2 ! ! D1944 D(25,23,51,32) 56.4896 estimate D2E/DX2 ! ! D1945 D(25,23,51,34) 90.9356 estimate D2E/DX2 ! ! D1946 D(25,23,51,49) -179.3349 estimate D2E/DX2 ! ! D1947 D(25,23,51,52) 179.92 estimate D2E/DX2 ! ! D1948 D(26,23,51,27) 35.0849 estimate D2E/DX2 ! ! D1949 D(26,23,51,30) 109.909 estimate D2E/DX2 ! ! D1950 D(26,23,51,32) 55.1151 estimate D2E/DX2 ! ! D1951 D(26,23,51,34) 89.5611 estimate D2E/DX2 ! ! D1952 D(26,23,51,49) 179.2906 estimate D2E/DX2 ! ! D1953 D(26,23,51,52) 178.5455 estimate D2E/DX2 ! ! D1954 D(2,27,29,35) 56.6562 estimate D2E/DX2 ! ! D1955 D(2,27,29,37) 94.0042 estimate D2E/DX2 ! ! D1956 D(3,27,29,35) 56.7443 estimate D2E/DX2 ! ! D1957 D(3,27,29,37) 94.0923 estimate D2E/DX2 ! ! D1958 D(4,27,29,35) -9.7731 estimate D2E/DX2 ! ! D1959 D(4,27,29,37) 27.5748 estimate D2E/DX2 ! ! D1960 D(32,27,29,35) -51.4986 estimate D2E/DX2 ! ! D1961 D(32,27,29,37) -14.1506 estimate D2E/DX2 ! ! D1962 D(34,27,29,35) -35.4685 estimate D2E/DX2 ! ! D1963 D(34,27,29,37) 1.8795 estimate D2E/DX2 ! ! D1964 D(51,27,29,35) -89.5847 estimate D2E/DX2 ! ! D1965 D(51,27,29,37) -52.2367 estimate D2E/DX2 ! ! D1966 D(2,27,30,36) -56.9865 estimate D2E/DX2 ! ! D1967 D(2,27,30,37) -91.4629 estimate D2E/DX2 ! ! D1968 D(2,27,30,42) -34.8284 estimate D2E/DX2 ! ! D1969 D(2,27,30,49) 41.2457 estimate D2E/DX2 ! ! D1970 D(2,27,30,52) 64.1113 estimate D2E/DX2 ! ! D1971 D(3,27,30,36) 11.1017 estimate D2E/DX2 ! ! D1972 D(3,27,30,37) -23.3746 estimate D2E/DX2 ! ! D1973 D(3,27,30,42) 33.2599 estimate D2E/DX2 ! ! D1974 D(3,27,30,49) 109.334 estimate D2E/DX2 ! ! D1975 D(3,27,30,52) 132.1996 estimate D2E/DX2 ! ! D1976 D(4,27,30,36) -58.2507 estimate D2E/DX2 ! ! D1977 D(4,27,30,37) -92.727 estimate D2E/DX2 ! ! D1978 D(4,27,30,42) -36.0926 estimate D2E/DX2 ! ! D1979 D(4,27,30,49) 39.9815 estimate D2E/DX2 ! ! D1980 D(4,27,30,52) 62.8472 estimate D2E/DX2 ! ! D1981 D(31,27,30,36) 47.9792 estimate D2E/DX2 ! ! D1982 D(31,27,30,37) 13.5029 estimate D2E/DX2 ! ! D1983 D(31,27,30,42) 70.1374 estimate D2E/DX2 ! ! D1984 D(31,27,30,49) 146.2115 estimate D2E/DX2 ! ! D1985 D(31,27,30,52) 169.0771 estimate D2E/DX2 ! ! D1986 D(33,27,30,36) 32.4863 estimate D2E/DX2 ! ! D1987 D(33,27,30,37) -1.99 estimate D2E/DX2 ! ! D1988 D(33,27,30,42) 54.6445 estimate D2E/DX2 ! ! D1989 D(33,27,30,49) 130.7186 estimate D2E/DX2 ! ! D1990 D(33,27,30,52) 153.5842 estimate D2E/DX2 ! ! D1991 D(29,27,31,3) 179.8459 estimate D2E/DX2 ! ! D1992 D(33,27,31,3) -116.9736 estimate D2E/DX2 ! ! D1993 D(30,27,32,4) 177.0236 estimate D2E/DX2 ! ! D1994 D(34,27,32,4) 113.3612 estimate D2E/DX2 ! ! D1995 D(51,27,32,4) -119.6323 estimate D2E/DX2 ! ! D1996 D(2,27,33,11) 36.0062 estimate D2E/DX2 ! ! D1997 D(2,27,33,35) -179.7302 estimate D2E/DX2 ! ! D1998 D(2,27,33,37) 146.7598 estimate D2E/DX2 ! ! D1999 D(2,27,33,38) 73.8745 estimate D2E/DX2 ! ! D2000 D(2,27,33,39) 90.8841 estimate D2E/DX2 ! ! D2001 D(4,27,33,11) -2.8195 estimate D2E/DX2 ! ! D2002 D(4,27,33,35) 141.444 estimate D2E/DX2 ! ! D2003 D(4,27,33,37) 107.9341 estimate D2E/DX2 ! ! D2004 D(4,27,33,38) 35.0488 estimate D2E/DX2 ! ! D2005 D(4,27,33,39) 52.0583 estimate D2E/DX2 ! ! D2006 D(28,27,33,11) -144.8845 estimate D2E/DX2 ! ! D2007 D(28,27,33,35) -0.6209 estimate D2E/DX2 ! ! D2008 D(28,27,33,37) -34.1309 estimate D2E/DX2 ! ! D2009 D(28,27,33,38) -107.0162 estimate D2E/DX2 ! ! D2010 D(28,27,33,39) -90.0067 estimate D2E/DX2 ! ! D2011 D(30,27,33,11) -108.7704 estimate D2E/DX2 ! ! D2012 D(30,27,33,35) 35.4932 estimate D2E/DX2 ! ! D2013 D(30,27,33,37) 1.9832 estimate D2E/DX2 ! ! D2014 D(30,27,33,38) -70.9021 estimate D2E/DX2 ! ! D2015 D(30,27,33,39) -53.8925 estimate D2E/DX2 ! ! D2016 D(32,27,33,11) -43.463 estimate D2E/DX2 ! ! D2017 D(32,27,33,35) 100.8005 estimate D2E/DX2 ! ! D2018 D(32,27,33,37) 67.2906 estimate D2E/DX2 ! ! D2019 D(32,27,33,38) -5.5947 estimate D2E/DX2 ! ! D2020 D(32,27,33,39) 11.4148 estimate D2E/DX2 ! ! D2021 D(51,27,33,11) -63.0741 estimate D2E/DX2 ! ! D2022 D(51,27,33,35) 81.1894 estimate D2E/DX2 ! ! D2023 D(51,27,33,37) 47.6795 estimate D2E/DX2 ! ! D2024 D(51,27,33,38) -25.2059 estimate D2E/DX2 ! ! D2025 D(51,27,33,39) -8.1963 estimate D2E/DX2 ! ! D2026 D(2,27,34,11) -35.8545 estimate D2E/DX2 ! ! D2027 D(2,27,34,16) 18.7595 estimate D2E/DX2 ! ! D2028 D(2,27,34,36) -178.8153 estimate D2E/DX2 ! ! D2029 D(2,27,34,37) -143.7431 estimate D2E/DX2 ! ! D2030 D(2,27,34,38) -71.8778 estimate D2E/DX2 ! ! D2031 D(2,27,34,39) -88.4394 estimate D2E/DX2 ! ! D2032 D(2,27,34,40) 51.1383 estimate D2E/DX2 ! ! D2033 D(2,27,34,42) 160.548 estimate D2E/DX2 ! ! D2034 D(2,27,34,47) 87.9212 estimate D2E/DX2 ! ! D2035 D(3,27,34,11) 2.3461 estimate D2E/DX2 ! ! D2036 D(3,27,34,16) 56.9602 estimate D2E/DX2 ! ! D2037 D(3,27,34,36) -140.6147 estimate D2E/DX2 ! ! D2038 D(3,27,34,37) -105.5424 estimate D2E/DX2 ! ! D2039 D(3,27,34,38) -33.6771 estimate D2E/DX2 ! ! D2040 D(3,27,34,39) -50.2387 estimate D2E/DX2 ! ! D2041 D(3,27,34,40) 89.339 estimate D2E/DX2 ! ! D2042 D(3,27,34,42) -161.2513 estimate D2E/DX2 ! ! D2043 D(3,27,34,47) 126.1219 estimate D2E/DX2 ! ! D2044 D(28,27,34,11) 142.1454 estimate D2E/DX2 ! ! D2045 D(28,27,34,16) -163.2406 estimate D2E/DX2 ! ! D2046 D(28,27,34,36) -0.8154 estimate D2E/DX2 ! ! D2047 D(28,27,34,37) 34.2568 estimate D2E/DX2 ! ! D2048 D(28,27,34,38) 106.1222 estimate D2E/DX2 ! ! D2049 D(28,27,34,39) 89.5605 estimate D2E/DX2 ! ! D2050 D(28,27,34,40) -130.8618 estimate D2E/DX2 ! ! D2051 D(28,27,34,42) -21.452 estimate D2E/DX2 ! ! D2052 D(28,27,34,47) -94.0788 estimate D2E/DX2 ! ! D2053 D(29,27,34,11) 106.0389 estimate D2E/DX2 ! ! D2054 D(29,27,34,16) 160.653 estimate D2E/DX2 ! ! D2055 D(29,27,34,36) -36.9219 estimate D2E/DX2 ! ! D2056 D(29,27,34,37) -1.8496 estimate D2E/DX2 ! ! D2057 D(29,27,34,38) 70.0157 estimate D2E/DX2 ! ! D2058 D(29,27,34,39) 53.4541 estimate D2E/DX2 ! ! D2059 D(29,27,34,40) -166.9682 estimate D2E/DX2 ! ! D2060 D(29,27,34,42) -57.5585 estimate D2E/DX2 ! ! D2061 D(29,27,34,47) -130.1853 estimate D2E/DX2 ! ! D2062 D(31,27,34,11) 40.7406 estimate D2E/DX2 ! ! D2063 D(31,27,34,16) 95.3546 estimate D2E/DX2 ! ! D2064 D(31,27,34,36) -102.2202 estimate D2E/DX2 ! ! D2065 D(31,27,34,37) -67.148 estimate D2E/DX2 ! ! D2066 D(31,27,34,38) 4.7173 estimate D2E/DX2 ! ! D2067 D(31,27,34,39) -11.8443 estimate D2E/DX2 ! ! D2068 D(31,27,34,40) 127.7334 estimate D2E/DX2 ! ! D2069 D(31,27,34,42) -122.8569 estimate D2E/DX2 ! ! D2070 D(31,27,34,47) 164.5163 estimate D2E/DX2 ! ! D2071 D(2,27,46,17) -35.031 estimate D2E/DX2 ! ! D2072 D(2,27,46,43) -145.4133 estimate D2E/DX2 ! ! D2073 D(2,27,46,44) -179.1977 estimate D2E/DX2 ! ! D2074 D(2,27,46,45) -71.3617 estimate D2E/DX2 ! ! D2075 D(3,27,46,17) 3.1353 estimate D2E/DX2 ! ! D2076 D(3,27,46,43) -107.247 estimate D2E/DX2 ! ! D2077 D(3,27,46,44) -141.0314 estimate D2E/DX2 ! ! D2078 D(3,27,46,45) -33.1954 estimate D2E/DX2 ! ! D2079 D(28,27,46,17) 142.9718 estimate D2E/DX2 ! ! D2080 D(28,27,46,43) 32.5894 estimate D2E/DX2 ! ! D2081 D(28,27,46,44) -1.1949 estimate D2E/DX2 ! ! D2082 D(28,27,46,45) 106.6411 estimate D2E/DX2 ! ! D2083 D(29,27,46,17) 106.9277 estimate D2E/DX2 ! ! D2084 D(29,27,46,43) -3.4547 estimate D2E/DX2 ! ! D2085 D(29,27,46,44) -37.239 estimate D2E/DX2 ! ! D2086 D(29,27,46,45) 70.597 estimate D2E/DX2 ! ! D2087 D(31,27,46,17) 41.5824 estimate D2E/DX2 ! ! D2088 D(31,27,46,43) -68.8 estimate D2E/DX2 ! ! D2089 D(31,27,46,44) -102.5843 estimate D2E/DX2 ! ! D2090 D(31,27,46,45) 5.2517 estimate D2E/DX2 ! ! D2091 D(2,27,51,23) -20.8835 estimate D2E/DX2 ! ! D2092 D(2,27,51,47) -85.2169 estimate D2E/DX2 ! ! D2093 D(2,27,51,49) -158.1882 estimate D2E/DX2 ! ! D2094 D(2,27,51,50) -53.8217 estimate D2E/DX2 ! ! D2095 D(2,27,51,52) -179.7219 estimate D2E/DX2 ! ! D2096 D(3,27,51,23) 2.2375 estimate D2E/DX2 ! ! D2097 D(3,27,51,47) -62.0959 estimate D2E/DX2 ! ! D2098 D(3,27,51,49) -135.0672 estimate D2E/DX2 ! ! D2099 D(3,27,51,50) -30.7007 estimate D2E/DX2 ! ! D2100 D(3,27,51,52) -156.6008 estimate D2E/DX2 ! ! D2101 D(28,27,51,23) 157.9967 estimate D2E/DX2 ! ! D2102 D(28,27,51,47) 93.6634 estimate D2E/DX2 ! ! D2103 D(28,27,51,49) 20.6921 estimate D2E/DX2 ! ! D2104 D(28,27,51,50) 125.0585 estimate D2E/DX2 ! ! D2105 D(28,27,51,52) -0.8416 estimate D2E/DX2 ! ! D2106 D(29,27,51,23) 138.983 estimate D2E/DX2 ! ! D2107 D(29,27,51,47) 74.6496 estimate D2E/DX2 ! ! D2108 D(29,27,51,49) 1.6783 estimate D2E/DX2 ! ! D2109 D(29,27,51,50) 106.0448 estimate D2E/DX2 ! ! D2110 D(29,27,51,52) -19.8554 estimate D2E/DX2 ! ! D2111 D(31,27,51,23) 53.4704 estimate D2E/DX2 ! ! D2112 D(31,27,51,47) -10.8629 estimate D2E/DX2 ! ! D2113 D(31,27,51,49) -83.8342 estimate D2E/DX2 ! ! D2114 D(31,27,51,50) 20.5322 estimate D2E/DX2 ! ! D2115 D(31,27,51,52) -105.3679 estimate D2E/DX2 ! ! D2116 D(33,27,51,23) 76.3412 estimate D2E/DX2 ! ! D2117 D(33,27,51,47) 12.0078 estimate D2E/DX2 ! ! D2118 D(33,27,51,49) -60.9635 estimate D2E/DX2 ! ! D2119 D(33,27,51,50) 43.403 estimate D2E/DX2 ! ! D2120 D(33,27,51,52) -82.4972 estimate D2E/DX2 ! ! D2121 D(27,28,29,30) 118.1572 estimate D2E/DX2 ! ! D2122 D(31,29,30,32) 0.2963 estimate D2E/DX2 ! ! D2123 D(31,29,30,34) -38.5647 estimate D2E/DX2 ! ! D2124 D(31,29,30,36) -79.1509 estimate D2E/DX2 ! ! D2125 D(31,29,30,42) -96.1669 estimate D2E/DX2 ! ! D2126 D(31,29,30,49) 178.6082 estimate D2E/DX2 ! ! D2127 D(31,29,30,51) 22.3833 estimate D2E/DX2 ! ! D2128 D(31,29,30,52) 74.1146 estimate D2E/DX2 ! ! D2129 D(33,29,30,32) 39.2 estimate D2E/DX2 ! ! D2130 D(33,29,30,34) 0.339 estimate D2E/DX2 ! ! D2131 D(33,29,30,36) -40.2472 estimate D2E/DX2 ! ! D2132 D(33,29,30,42) -57.2632 estimate D2E/DX2 ! ! D2133 D(33,29,30,49) -142.4881 estimate D2E/DX2 ! ! D2134 D(33,29,30,51) 61.287 estimate D2E/DX2 ! ! D2135 D(33,29,30,52) 113.0182 estimate D2E/DX2 ! ! D2136 D(35,29,30,32) 72.713 estimate D2E/DX2 ! ! D2137 D(35,29,30,34) 33.852 estimate D2E/DX2 ! ! D2138 D(35,29,30,36) -6.7342 estimate D2E/DX2 ! ! D2139 D(35,29,30,42) -23.7503 estimate D2E/DX2 ! ! D2140 D(35,29,30,49) -108.9752 estimate D2E/DX2 ! ! D2141 D(35,29,30,51) 94.7999 estimate D2E/DX2 ! ! D2142 D(35,29,30,52) 146.5312 estimate D2E/DX2 ! ! D2143 D(33,29,31,3) 63.5657 estimate D2E/DX2 ! ! D2144 D(28,29,33,3) -58.0146 estimate D2E/DX2 ! ! D2145 D(28,29,33,11) 4.6747 estimate D2E/DX2 ! ! D2146 D(28,29,33,34) 34.0652 estimate D2E/DX2 ! ! D2147 D(28,29,33,38) 48.4168 estimate D2E/DX2 ! ! D2148 D(28,29,33,39) 89.6857 estimate D2E/DX2 ! ! D2149 D(30,29,33,3) -92.3972 estimate D2E/DX2 ! ! D2150 D(30,29,33,11) -29.7079 estimate D2E/DX2 ! ! D2151 D(30,29,33,34) -0.3174 estimate D2E/DX2 ! ! D2152 D(30,29,33,38) 14.0342 estimate D2E/DX2 ! ! D2153 D(30,29,33,39) 55.3031 estimate D2E/DX2 ! ! D2154 D(27,29,37,34) -1.8727 estimate D2E/DX2 ! ! D2155 D(27,29,37,36) 33.0404 estimate D2E/DX2 ! ! D2156 D(27,29,37,39) -56.1531 estimate D2E/DX2 ! ! D2157 D(27,29,37,41) -88.1339 estimate D2E/DX2 ! ! D2158 D(27,29,37,42) 48.9286 estimate D2E/DX2 ! ! D2159 D(28,29,37,34) -37.7726 estimate D2E/DX2 ! ! D2160 D(28,29,37,36) -2.8595 estimate D2E/DX2 ! ! D2161 D(28,29,37,39) -92.053 estimate D2E/DX2 ! ! D2162 D(28,29,37,41) -124.0338 estimate D2E/DX2 ! ! D2163 D(28,29,37,42) 13.0287 estimate D2E/DX2 ! ! D2164 D(31,29,37,34) 34.2724 estimate D2E/DX2 ! ! D2165 D(31,29,37,36) 69.1855 estimate D2E/DX2 ! ! D2166 D(31,29,37,39) -20.008 estimate D2E/DX2 ! ! D2167 D(31,29,37,41) -51.9888 estimate D2E/DX2 ! ! D2168 D(31,29,37,42) 85.0737 estimate D2E/DX2 ! ! D2169 D(27,29,43,44) 27.833 estimate D2E/DX2 ! ! D2170 D(27,29,43,46) -3.5417 estimate D2E/DX2 ! ! D2171 D(28,29,43,44) -8.0952 estimate D2E/DX2 ! ! D2172 D(28,29,43,46) -39.4699 estimate D2E/DX2 ! ! D2173 D(31,29,43,44) 63.8765 estimate D2E/DX2 ! ! D2174 D(31,29,43,46) 32.5018 estimate D2E/DX2 ! ! D2175 D(34,30,32,4) 44.5363 estimate D2E/DX2 ! ! D2176 D(51,30,32,4) 166.119 estimate D2E/DX2 ! ! D2177 D(28,30,34,4) 55.1279 estimate D2E/DX2 ! ! D2178 D(28,30,34,11) -8.3553 estimate D2E/DX2 ! ! D2179 D(28,30,34,16) 118.4128 estimate D2E/DX2 ! ! D2180 D(28,30,34,33) -34.7102 estimate D2E/DX2 ! ! D2181 D(28,30,34,38) -48.8225 estimate D2E/DX2 ! ! D2182 D(28,30,34,39) -90.0502 estimate D2E/DX2 ! ! D2183 D(28,30,34,40) 159.2706 estimate D2E/DX2 ! ! D2184 D(28,30,34,46) -160.7074 estimate D2E/DX2 ! ! D2185 D(28,30,34,47) 146.8123 estimate D2E/DX2 ! ! D2186 D(29,30,34,4) 89.5213 estimate D2E/DX2 ! ! D2187 D(29,30,34,11) 26.038 estimate D2E/DX2 ! ! D2188 D(29,30,34,16) 152.8061 estimate D2E/DX2 ! ! D2189 D(29,30,34,33) -0.3168 estimate D2E/DX2 ! ! D2190 D(29,30,34,38) -14.4291 estimate D2E/DX2 ! ! D2191 D(29,30,34,39) -55.6568 estimate D2E/DX2 ! ! D2192 D(29,30,34,40) -166.3361 estimate D2E/DX2 ! ! D2193 D(29,30,34,46) -126.3141 estimate D2E/DX2 ! ! D2194 D(29,30,34,47) -178.7944 estimate D2E/DX2 ! ! D2195 D(49,30,34,4) -93.983 estimate D2E/DX2 ! ! D2196 D(49,30,34,11) -157.4663 estimate D2E/DX2 ! ! D2197 D(49,30,34,16) -30.6982 estimate D2E/DX2 ! ! D2198 D(49,30,34,33) 176.1789 estimate D2E/DX2 ! ! D2199 D(49,30,34,38) 162.0666 estimate D2E/DX2 ! ! D2200 D(49,30,34,39) 120.8389 estimate D2E/DX2 ! ! D2201 D(49,30,34,40) 10.1596 estimate D2E/DX2 ! ! D2202 D(49,30,34,46) 50.1816 estimate D2E/DX2 ! ! D2203 D(49,30,34,47) -2.2987 estimate D2E/DX2 ! ! D2204 D(52,30,34,4) -60.8142 estimate D2E/DX2 ! ! D2205 D(52,30,34,11) -124.2974 estimate D2E/DX2 ! ! D2206 D(52,30,34,16) 2.4706 estimate D2E/DX2 ! ! D2207 D(52,30,34,33) -150.6523 estimate D2E/DX2 ! ! D2208 D(52,30,34,38) -164.7646 estimate D2E/DX2 ! ! D2209 D(52,30,34,39) 154.0077 estimate D2E/DX2 ! ! D2210 D(52,30,34,40) 43.3285 estimate D2E/DX2 ! ! D2211 D(52,30,34,46) 83.3504 estimate D2E/DX2 ! ! D2212 D(52,30,34,47) 30.8702 estimate D2E/DX2 ! ! D2213 D(27,30,37,33) 2.0067 estimate D2E/DX2 ! ! D2214 D(27,30,37,35) -25.7156 estimate D2E/DX2 ! ! D2215 D(27,30,37,39) 56.5756 estimate D2E/DX2 ! ! D2216 D(27,30,37,41) 90.8132 estimate D2E/DX2 ! ! D2217 D(27,30,37,43) 125.3255 estimate D2E/DX2 ! ! D2218 D(28,30,37,33) 37.8799 estimate D2E/DX2 ! ! D2219 D(28,30,37,35) 10.1577 estimate D2E/DX2 ! ! D2220 D(28,30,37,39) 92.4489 estimate D2E/DX2 ! ! D2221 D(28,30,37,41) 126.6865 estimate D2E/DX2 ! ! D2222 D(28,30,37,43) 161.1988 estimate D2E/DX2 ! ! D2223 D(32,30,37,33) -33.9215 estimate D2E/DX2 ! ! D2224 D(32,30,37,35) -61.6437 estimate D2E/DX2 ! ! D2225 D(32,30,37,39) 20.6474 estimate D2E/DX2 ! ! D2226 D(32,30,37,41) 54.885 estimate D2E/DX2 ! ! D2227 D(32,30,37,43) 89.3974 estimate D2E/DX2 ! ! D2228 D(49,30,37,33) -134.5878 estimate D2E/DX2 ! ! D2229 D(49,30,37,35) -162.31 estimate D2E/DX2 ! ! D2230 D(49,30,37,39) -80.0188 estimate D2E/DX2 ! ! D2231 D(49,30,37,41) -45.7812 estimate D2E/DX2 ! ! D2232 D(49,30,37,43) -11.2689 estimate D2E/DX2 ! ! D2233 D(51,30,37,33) -56.808 estimate D2E/DX2 ! ! D2234 D(51,30,37,35) -84.5302 estimate D2E/DX2 ! ! D2235 D(51,30,37,39) -2.239 estimate D2E/DX2 ! ! D2236 D(51,30,37,41) 31.9986 estimate D2E/DX2 ! ! D2237 D(51,30,37,43) 66.5109 estimate D2E/DX2 ! ! D2238 D(52,30,37,33) -118.4429 estimate D2E/DX2 ! ! D2239 D(52,30,37,35) -146.1651 estimate D2E/DX2 ! ! D2240 D(52,30,37,39) -63.8739 estimate D2E/DX2 ! ! D2241 D(52,30,37,41) -29.6363 estimate D2E/DX2 ! ! D2242 D(52,30,37,43) 4.876 estimate D2E/DX2 ! ! D2243 D(27,30,42,43) -69.2595 estimate D2E/DX2 ! ! D2244 D(27,30,42,44) -26.1256 estimate D2E/DX2 ! ! D2245 D(27,30,42,46) 1.7631 estimate D2E/DX2 ! ! D2246 D(27,30,42,47) 55.1716 estimate D2E/DX2 ! ! D2247 D(27,30,42,48) 93.5848 estimate D2E/DX2 ! ! D2248 D(28,30,42,43) -26.2192 estimate D2E/DX2 ! ! D2249 D(28,30,42,44) 16.9147 estimate D2E/DX2 ! ! D2250 D(28,30,42,46) 44.8034 estimate D2E/DX2 ! ! D2251 D(28,30,42,47) 98.2118 estimate D2E/DX2 ! ! D2252 D(28,30,42,48) 136.6251 estimate D2E/DX2 ! ! D2253 D(29,30,42,43) 2.5743 estimate D2E/DX2 ! ! D2254 D(29,30,42,44) 45.7082 estimate D2E/DX2 ! ! D2255 D(29,30,42,46) 73.5968 estimate D2E/DX2 ! ! D2256 D(29,30,42,47) 127.0053 estimate D2E/DX2 ! ! D2257 D(29,30,42,48) 165.4186 estimate D2E/DX2 ! ! D2258 D(32,30,42,43) -90.5342 estimate D2E/DX2 ! ! D2259 D(32,30,42,44) -47.4003 estimate D2E/DX2 ! ! D2260 D(32,30,42,46) -19.5116 estimate D2E/DX2 ! ! D2261 D(32,30,42,47) 33.8969 estimate D2E/DX2 ! ! D2262 D(32,30,42,48) 72.3101 estimate D2E/DX2 ! ! D2263 D(51,30,42,43) -129.5242 estimate D2E/DX2 ! ! D2264 D(51,30,42,44) -86.3903 estimate D2E/DX2 ! ! D2265 D(51,30,42,46) -58.5016 estimate D2E/DX2 ! ! D2266 D(51,30,42,47) -5.0931 estimate D2E/DX2 ! ! D2267 D(51,30,42,48) 33.3201 estimate D2E/DX2 ! ! D2268 D(52,30,42,43) -172.3509 estimate D2E/DX2 ! ! D2269 D(52,30,42,44) -129.2169 estimate D2E/DX2 ! ! D2270 D(52,30,42,46) -101.3283 estimate D2E/DX2 ! ! D2271 D(52,30,42,47) -47.9198 estimate D2E/DX2 ! ! D2272 D(52,30,42,48) -9.5066 estimate D2E/DX2 ! ! D2273 D(27,30,49,47) -58.0339 estimate D2E/DX2 ! ! D2274 D(27,30,49,48) -93.1031 estimate D2E/DX2 ! ! D2275 D(28,30,49,47) -101.4563 estimate D2E/DX2 ! ! D2276 D(28,30,49,48) -136.5254 estimate D2E/DX2 ! ! D2277 D(29,30,49,47) 144.8749 estimate D2E/DX2 ! ! D2278 D(29,30,49,48) 109.8058 estimate D2E/DX2 ! ! D2279 D(32,30,49,47) -36.8222 estimate D2E/DX2 ! ! D2280 D(32,30,49,48) -71.8913 estimate D2E/DX2 ! ! D2281 D(34,30,49,47) 2.2429 estimate D2E/DX2 ! ! D2282 D(34,30,49,48) -32.8262 estimate D2E/DX2 ! ! D2283 D(36,30,49,47) 42.7958 estimate D2E/DX2 ! ! D2284 D(36,30,49,48) 7.7267 estimate D2E/DX2 ! ! D2285 D(37,30,49,47) 64.1686 estimate D2E/DX2 ! ! D2286 D(37,30,49,48) 29.0995 estimate D2E/DX2 ! ! D2287 D(28,30,51,4) -56.1668 estimate D2E/DX2 ! ! D2288 D(28,30,51,23) -115.947 estimate D2E/DX2 ! ! D2289 D(28,30,51,47) -144.0235 estimate D2E/DX2 ! ! D2290 D(28,30,51,50) -155.9252 estimate D2E/DX2 ! ! D2291 D(29,30,51,4) -37.2963 estimate D2E/DX2 ! ! D2292 D(29,30,51,23) -97.0765 estimate D2E/DX2 ! ! D2293 D(29,30,51,47) -125.1529 estimate D2E/DX2 ! ! D2294 D(29,30,51,50) -137.0547 estimate D2E/DX2 ! ! D2295 D(36,30,51,4) 58.1122 estimate D2E/DX2 ! ! D2296 D(36,30,51,23) -1.668 estimate D2E/DX2 ! ! D2297 D(36,30,51,47) -29.7444 estimate D2E/DX2 ! ! D2298 D(36,30,51,50) -41.6462 estimate D2E/DX2 ! ! D2299 D(37,30,51,4) 37.5865 estimate D2E/DX2 ! ! D2300 D(37,30,51,23) -22.1937 estimate D2E/DX2 ! ! D2301 D(37,30,51,47) -50.2701 estimate D2E/DX2 ! ! D2302 D(37,30,51,50) -62.1719 estimate D2E/DX2 ! ! D2303 D(42,30,51,4) 92.7614 estimate D2E/DX2 ! ! D2304 D(42,30,51,23) 32.9812 estimate D2E/DX2 ! ! D2305 D(42,30,51,47) 4.9048 estimate D2E/DX2 ! ! D2306 D(42,30,51,50) -6.997 estimate D2E/DX2 ! ! D2307 D(4,32,34,51) 122.5499 estimate D2E/DX2 ! ! D2308 D(3,33,34,4) 0.0064 estimate D2E/DX2 ! ! D2309 D(3,33,34,16) -56.5696 estimate D2E/DX2 ! ! D2310 D(3,33,34,30) 106.7941 estimate D2E/DX2 ! ! D2311 D(3,33,34,32) 36.465 estimate D2E/DX2 ! ! D2312 D(3,33,34,36) 144.4732 estimate D2E/DX2 ! ! D2313 D(3,33,34,40) -92.8077 estimate D2E/DX2 ! ! D2314 D(3,33,34,42) 164.4052 estimate D2E/DX2 ! ! D2315 D(3,33,34,46) -126.4913 estimate D2E/DX2 ! ! D2316 D(3,33,34,51) 55.6517 estimate D2E/DX2 ! ! D2317 D(29,33,34,4) -106.4403 estimate D2E/DX2 ! ! D2318 D(29,33,34,16) -163.0163 estimate D2E/DX2 ! ! D2319 D(29,33,34,30) 0.3474 estimate D2E/DX2 ! ! D2320 D(29,33,34,32) -69.9816 estimate D2E/DX2 ! ! D2321 D(29,33,34,36) 38.0266 estimate D2E/DX2 ! ! D2322 D(29,33,34,40) 160.7457 estimate D2E/DX2 ! ! D2323 D(29,33,34,42) 57.9585 estimate D2E/DX2 ! ! D2324 D(29,33,34,46) 127.062 estimate D2E/DX2 ! ! D2325 D(29,33,34,51) -50.7949 estimate D2E/DX2 ! ! D2326 D(31,33,34,4) -35.9815 estimate D2E/DX2 ! ! D2327 D(31,33,34,16) -92.5576 estimate D2E/DX2 ! ! D2328 D(31,33,34,30) 70.8062 estimate D2E/DX2 ! ! D2329 D(31,33,34,32) 0.4771 estimate D2E/DX2 ! ! D2330 D(31,33,34,36) 108.4853 estimate D2E/DX2 ! ! D2331 D(31,33,34,40) -128.7956 estimate D2E/DX2 ! ! D2332 D(31,33,34,42) 128.4173 estimate D2E/DX2 ! ! D2333 D(31,33,34,46) -162.4792 estimate D2E/DX2 ! ! D2334 D(31,33,34,51) 19.6638 estimate D2E/DX2 ! ! D2335 D(35,33,34,4) -145.9896 estimate D2E/DX2 ! ! D2336 D(35,33,34,16) 157.4344 estimate D2E/DX2 ! ! D2337 D(35,33,34,30) -39.2019 estimate D2E/DX2 ! ! D2338 D(35,33,34,32) -109.5309 estimate D2E/DX2 ! ! D2339 D(35,33,34,36) -1.5228 estimate D2E/DX2 ! ! D2340 D(35,33,34,40) 121.1964 estimate D2E/DX2 ! ! D2341 D(35,33,34,42) 18.4092 estimate D2E/DX2 ! ! D2342 D(35,33,34,46) 87.5127 estimate D2E/DX2 ! ! D2343 D(35,33,34,51) -90.3442 estimate D2E/DX2 ! ! D2344 D(37,33,35,29) 119.7225 estimate D2E/DX2 ! ! D2345 D(3,33,37,30) 18.0288 estimate D2E/DX2 ! ! D2346 D(3,33,37,36) -13.9329 estimate D2E/DX2 ! ! D2347 D(3,33,37,41) -122.9099 estimate D2E/DX2 ! ! D2348 D(3,33,37,42) -33.8523 estimate D2E/DX2 ! ! D2349 D(3,33,37,43) -101.9501 estimate D2E/DX2 ! ! D2350 D(11,33,37,30) 87.2356 estimate D2E/DX2 ! ! D2351 D(11,33,37,36) 55.2739 estimate D2E/DX2 ! ! D2352 D(11,33,37,41) -53.703 estimate D2E/DX2 ! ! D2353 D(11,33,37,42) 35.3545 estimate D2E/DX2 ! ! D2354 D(11,33,37,43) -32.7432 estimate D2E/DX2 ! ! D2355 D(27,33,37,30) -1.9766 estimate D2E/DX2 ! ! D2356 D(27,33,37,36) -33.9383 estimate D2E/DX2 ! ! D2357 D(27,33,37,41) -142.9152 estimate D2E/DX2 ! ! D2358 D(27,33,37,42) -53.8577 estimate D2E/DX2 ! ! D2359 D(27,33,37,43) -121.9554 estimate D2E/DX2 ! ! D2360 D(31,33,37,30) -19.1263 estimate D2E/DX2 ! ! D2361 D(31,33,37,36) -51.088 estimate D2E/DX2 ! ! D2362 D(31,33,37,41) -160.0649 estimate D2E/DX2 ! ! D2363 D(31,33,37,42) -71.0073 estimate D2E/DX2 ! ! D2364 D(31,33,37,43) -139.1051 estimate D2E/DX2 ! ! D2365 D(38,33,37,30) 87.1224 estimate D2E/DX2 ! ! D2366 D(38,33,37,36) 55.1607 estimate D2E/DX2 ! ! D2367 D(38,33,37,41) -53.8162 estimate D2E/DX2 ! ! D2368 D(38,33,37,42) 35.2413 estimate D2E/DX2 ! ! D2369 D(38,33,37,43) -32.8564 estimate D2E/DX2 ! ! D2370 D(34,33,38,11) -116.7576 estimate D2E/DX2 ! ! D2371 D(39,33,38,11) 119.6181 estimate D2E/DX2 ! ! D2372 D(3,33,39,17) 1.2755 estimate D2E/DX2 ! ! D2373 D(3,33,39,41) 161.3688 estimate D2E/DX2 ! ! D2374 D(3,33,39,43) 140.4216 estimate D2E/DX2 ! ! D2375 D(3,33,39,45) 34.8171 estimate D2E/DX2 ! ! D2376 D(3,33,39,46) 69.9249 estimate D2E/DX2 ! ! D2377 D(27,33,39,17) -67.293 estimate D2E/DX2 ! ! D2378 D(27,33,39,41) 92.8003 estimate D2E/DX2 ! ! D2379 D(27,33,39,43) 71.8531 estimate D2E/DX2 ! ! D2380 D(27,33,39,45) -33.7514 estimate D2E/DX2 ! ! D2381 D(27,33,39,46) 1.3564 estimate D2E/DX2 ! ! D2382 D(29,33,39,17) -140.9646 estimate D2E/DX2 ! ! D2383 D(29,33,39,41) 19.1287 estimate D2E/DX2 ! ! D2384 D(29,33,39,43) -1.8185 estimate D2E/DX2 ! ! D2385 D(29,33,39,45) -107.423 estimate D2E/DX2 ! ! D2386 D(29,33,39,46) -72.3152 estimate D2E/DX2 ! ! D2387 D(31,33,39,17) -38.309 estimate D2E/DX2 ! ! D2388 D(31,33,39,41) 121.7843 estimate D2E/DX2 ! ! D2389 D(31,33,39,43) 100.8371 estimate D2E/DX2 ! ! D2390 D(31,33,39,45) -4.7674 estimate D2E/DX2 ! ! D2391 D(31,33,39,46) 30.3404 estimate D2E/DX2 ! ! D2392 D(35,33,39,17) -161.455 estimate D2E/DX2 ! ! D2393 D(35,33,39,41) -1.3617 estimate D2E/DX2 ! ! D2394 D(35,33,39,43) -22.3089 estimate D2E/DX2 ! ! D2395 D(35,33,39,45) -127.9134 estimate D2E/DX2 ! ! D2396 D(35,33,39,46) -92.8056 estimate D2E/DX2 ! ! D2397 D(3,33,47,23) 1.7061 estimate D2E/DX2 ! ! D2398 D(3,33,47,48) 142.0392 estimate D2E/DX2 ! ! D2399 D(3,33,47,49) 109.0641 estimate D2E/DX2 ! ! D2400 D(3,33,47,50) 39.0215 estimate D2E/DX2 ! ! D2401 D(29,33,47,23) -104.8016 estimate D2E/DX2 ! ! D2402 D(29,33,47,48) 35.5314 estimate D2E/DX2 ! ! D2403 D(29,33,47,49) 2.5563 estimate D2E/DX2 ! ! D2404 D(29,33,47,50) -67.4862 estimate D2E/DX2 ! ! D2405 D(31,33,47,23) -34.3109 estimate D2E/DX2 ! ! D2406 D(31,33,47,48) 106.0221 estimate D2E/DX2 ! ! D2407 D(31,33,47,49) 73.047 estimate D2E/DX2 ! ! D2408 D(31,33,47,50) 3.0045 estimate D2E/DX2 ! ! D2409 D(35,33,47,23) -144.3348 estimate D2E/DX2 ! ! D2410 D(35,33,47,48) -4.0017 estimate D2E/DX2 ! ! D2411 D(35,33,47,49) -36.9768 estimate D2E/DX2 ! ! D2412 D(35,33,47,50) -107.0194 estimate D2E/DX2 ! ! D2413 D(37,34,36,30) -120.6421 estimate D2E/DX2 ! ! D2414 D(42,34,36,30) 119.3579 estimate D2E/DX2 ! ! D2415 D(4,34,37,29) -20.9624 estimate D2E/DX2 ! ! D2416 D(4,34,37,35) 15.6364 estimate D2E/DX2 ! ! D2417 D(4,34,37,41) 122.4983 estimate D2E/DX2 ! ! D2418 D(4,34,37,43) 157.489 estimate D2E/DX2 ! ! D2419 D(11,34,37,29) -85.9149 estimate D2E/DX2 ! ! D2420 D(11,34,37,35) -49.3161 estimate D2E/DX2 ! ! D2421 D(11,34,37,41) 57.5458 estimate D2E/DX2 ! ! D2422 D(11,34,37,43) 92.5365 estimate D2E/DX2 ! ! D2423 D(16,34,37,29) -150.0641 estimate D2E/DX2 ! ! D2424 D(16,34,37,35) -113.4653 estimate D2E/DX2 ! ! D2425 D(16,34,37,41) -6.6033 estimate D2E/DX2 ! ! D2426 D(16,34,37,43) 28.3873 estimate D2E/DX2 ! ! D2427 D(27,34,37,29) 1.8532 estimate D2E/DX2 ! ! D2428 D(27,34,37,35) 38.452 estimate D2E/DX2 ! ! D2429 D(27,34,37,41) 145.3139 estimate D2E/DX2 ! ! D2430 D(27,34,37,43) -179.6954 estimate D2E/DX2 ! ! D2431 D(32,34,37,29) 19.3235 estimate D2E/DX2 ! ! D2432 D(32,34,37,35) 55.9223 estimate D2E/DX2 ! ! D2433 D(32,34,37,41) 162.7842 estimate D2E/DX2 ! ! D2434 D(32,34,37,43) -162.2251 estimate D2E/DX2 ! ! D2435 D(38,34,37,29) -86.9266 estimate D2E/DX2 ! ! D2436 D(38,34,37,35) -50.3279 estimate D2E/DX2 ! ! D2437 D(38,34,37,41) 56.5341 estimate D2E/DX2 ! ! D2438 D(38,34,37,43) 91.5247 estimate D2E/DX2 ! ! D2439 D(40,34,37,29) 171.6002 estimate D2E/DX2 ! ! D2440 D(40,34,37,35) -151.801 estimate D2E/DX2 ! ! D2441 D(40,34,37,41) -44.9391 estimate D2E/DX2 ! ! D2442 D(40,34,37,43) -9.9484 estimate D2E/DX2 ! ! D2443 D(46,34,37,29) -176.866 estimate D2E/DX2 ! ! D2444 D(46,34,37,35) -140.2672 estimate D2E/DX2 ! ! D2445 D(46,34,37,41) -33.4053 estimate D2E/DX2 ! ! D2446 D(46,34,37,43) 1.5854 estimate D2E/DX2 ! ! D2447 D(47,34,37,29) 131.5481 estimate D2E/DX2 ! ! D2448 D(47,34,37,35) 168.1469 estimate D2E/DX2 ! ! D2449 D(47,34,37,41) -84.9911 estimate D2E/DX2 ! ! D2450 D(47,34,37,43) -50.0005 estimate D2E/DX2 ! ! D2451 D(51,34,37,29) 59.3458 estimate D2E/DX2 ! ! D2452 D(51,34,37,35) 95.9446 estimate D2E/DX2 ! ! D2453 D(51,34,37,41) -157.1935 estimate D2E/DX2 ! ! D2454 D(51,34,37,43) -122.2028 estimate D2E/DX2 ! ! D2455 D(39,34,38,11) -120.5162 estimate D2E/DX2 ! ! D2456 D(4,34,39,17) 55.1328 estimate D2E/DX2 ! ! D2457 D(4,34,39,41) -160.4524 estimate D2E/DX2 ! ! D2458 D(4,34,39,43) 164.7131 estimate D2E/DX2 ! ! D2459 D(4,34,39,45) 91.8334 estimate D2E/DX2 ! ! D2460 D(16,34,39,17) -0.2206 estimate D2E/DX2 ! ! D2461 D(16,34,39,41) 144.1942 estimate D2E/DX2 ! ! D2462 D(16,34,39,43) 109.3597 estimate D2E/DX2 ! ! D2463 D(16,34,39,45) 36.48 estimate D2E/DX2 ! ! D2464 D(27,34,39,17) 121.3475 estimate D2E/DX2 ! ! D2465 D(27,34,39,41) -94.2377 estimate D2E/DX2 ! ! D2466 D(27,34,39,43) -129.0722 estimate D2E/DX2 ! ! D2467 D(27,34,39,45) 158.0481 estimate D2E/DX2 ! ! D2468 D(30,34,39,17) -164.8971 estimate D2E/DX2 ! ! D2469 D(30,34,39,41) -20.4823 estimate D2E/DX2 ! ! D2470 D(30,34,39,43) -55.3168 estimate D2E/DX2 ! ! D2471 D(30,34,39,45) -128.1966 estimate D2E/DX2 ! ! D2472 D(32,34,39,17) 92.7711 estimate D2E/DX2 ! ! D2473 D(32,34,39,41) -122.8141 estimate D2E/DX2 ! ! D2474 D(32,34,39,43) -157.6486 estimate D2E/DX2 ! ! D2475 D(32,34,39,45) 129.4716 estimate D2E/DX2 ! ! D2476 D(36,34,39,17) -145.0082 estimate D2E/DX2 ! ! D2477 D(36,34,39,41) -0.5934 estimate D2E/DX2 ! ! D2478 D(36,34,39,43) -35.4279 estimate D2E/DX2 ! ! D2479 D(36,34,39,45) -108.3077 estimate D2E/DX2 ! ! D2480 D(40,34,39,17) -36.0998 estimate D2E/DX2 ! ! D2481 D(40,34,39,41) 108.315 estimate D2E/DX2 ! ! D2482 D(40,34,39,43) 73.4805 estimate D2E/DX2 ! ! D2483 D(40,34,39,45) 0.6008 estimate D2E/DX2 ! ! D2484 D(42,34,39,17) -109.4898 estimate D2E/DX2 ! ! D2485 D(42,34,39,41) 34.925 estimate D2E/DX2 ! ! D2486 D(42,34,39,43) 0.0905 estimate D2E/DX2 ! ! D2487 D(42,34,39,45) -72.7892 estimate D2E/DX2 ! ! D2488 D(47,34,39,17) -55.1668 estimate D2E/DX2 ! ! D2489 D(47,34,39,41) 89.248 estimate D2E/DX2 ! ! D2490 D(47,34,39,43) 54.4135 estimate D2E/DX2 ! ! D2491 D(47,34,39,45) -18.4663 estimate D2E/DX2 ! ! D2492 D(46,34,40,16) 121.8662 estimate D2E/DX2 ! ! D2493 D(47,34,40,16) -119.2974 estimate D2E/DX2 ! ! D2494 D(30,36,37,42) -127.0267 estimate D2E/DX2 ! ! D2495 D(43,39,41,37) 119.6465 estimate D2E/DX2 ! ! D2496 D(46,39,45,17) -114.2218 estimate D2E/DX2 ! ! D2497 D(17,39,51,23) -1.0715 estimate D2E/DX2 ! ! D2498 D(17,39,51,49) -109.0969 estimate D2E/DX2 ! ! D2499 D(17,39,51,50) -37.4156 estimate D2E/DX2 ! ! D2500 D(17,39,51,52) -144.0275 estimate D2E/DX2 ! ! D2501 D(41,39,51,23) 143.3544 estimate D2E/DX2 ! ! D2502 D(41,39,51,49) 35.329 estimate D2E/DX2 ! ! D2503 D(41,39,51,50) 107.0103 estimate D2E/DX2 ! ! D2504 D(41,39,51,52) 0.3984 estimate D2E/DX2 ! ! D2505 D(43,39,51,23) 108.5216 estimate D2E/DX2 ! ! D2506 D(43,39,51,49) 0.4962 estimate D2E/DX2 ! ! D2507 D(43,39,51,50) 72.1775 estimate D2E/DX2 ! ! D2508 D(43,39,51,52) -34.4344 estimate D2E/DX2 ! ! D2509 D(45,39,51,23) 35.702 estimate D2E/DX2 ! ! D2510 D(45,39,51,49) -72.3234 estimate D2E/DX2 ! ! D2511 D(45,39,51,50) -0.6421 estimate D2E/DX2 ! ! D2512 D(45,39,51,52) -107.254 estimate D2E/DX2 ! ! D2513 D(4,34,42,43) -155.8016 estimate D2E/DX2 ! ! D2514 D(4,34,42,44) -117.9727 estimate D2E/DX2 ! ! D2515 D(4,34,42,48) -10.2841 estimate D2E/DX2 ! ! D2516 D(4,34,42,49) 24.7285 estimate D2E/DX2 ! ! D2517 D(11,34,42,43) -23.175 estimate D2E/DX2 ! ! D2518 D(11,34,42,44) 14.6538 estimate D2E/DX2 ! ! D2519 D(11,34,42,48) 122.3424 estimate D2E/DX2 ! ! D2520 D(11,34,42,49) 157.355 estimate D2E/DX2 ! ! D2521 D(16,34,42,43) -88.9516 estimate D2E/DX2 ! ! D2522 D(16,34,42,44) -51.1228 estimate D2E/DX2 ! ! D2523 D(16,34,42,48) 56.5658 estimate D2E/DX2 ! ! D2524 D(16,34,42,49) 91.5785 estimate D2E/DX2 ! ! D2525 D(27,34,42,43) 126.8037 estimate D2E/DX2 ! ! D2526 D(27,34,42,44) 164.6325 estimate D2E/DX2 ! ! D2527 D(27,34,42,48) -87.6789 estimate D2E/DX2 ! ! D2528 D(27,34,42,49) -52.6662 estimate D2E/DX2 ! ! D2529 D(32,34,42,43) 166.2907 estimate D2E/DX2 ! ! D2530 D(32,34,42,44) -155.8805 estimate D2E/DX2 ! ! D2531 D(32,34,42,48) -48.1919 estimate D2E/DX2 ! ! D2532 D(32,34,42,49) -13.1793 estimate D2E/DX2 ! ! D2533 D(33,34,42,43) 53.5964 estimate D2E/DX2 ! ! D2534 D(33,34,42,44) 91.4252 estimate D2E/DX2 ! ! D2535 D(33,34,42,48) -160.8862 estimate D2E/DX2 ! ! D2536 D(33,34,42,49) -125.8736 estimate D2E/DX2 ! ! D2537 D(38,34,42,43) 13.6634 estimate D2E/DX2 ! ! D2538 D(38,34,42,44) 51.4923 estimate D2E/DX2 ! ! D2539 D(38,34,42,48) 159.1808 estimate D2E/DX2 ! ! D2540 D(38,34,42,49) -165.8065 estimate D2E/DX2 ! ! D2541 D(39,34,42,43) -0.0936 estimate D2E/DX2 ! ! D2542 D(39,34,42,44) 37.7352 estimate D2E/DX2 ! ! D2543 D(39,34,42,48) 145.4238 estimate D2E/DX2 ! ! D2544 D(39,34,42,49) -179.5636 estimate D2E/DX2 ! ! D2545 D(40,34,42,43) -88.7888 estimate D2E/DX2 ! ! D2546 D(40,34,42,44) -50.96 estimate D2E/DX2 ! ! D2547 D(40,34,42,48) 56.7286 estimate D2E/DX2 ! ! D2548 D(40,34,42,49) 91.7413 estimate D2E/DX2 ! ! D2549 D(51,34,42,43) 179.051 estimate D2E/DX2 ! ! D2550 D(51,34,42,44) -143.1202 estimate D2E/DX2 ! ! D2551 D(51,34,42,48) -35.4316 estimate D2E/DX2 ! ! D2552 D(51,34,42,49) -0.419 estimate D2E/DX2 ! ! D2553 D(4,34,46,17) -55.6046 estimate D2E/DX2 ! ! D2554 D(4,34,46,43) -166.0549 estimate D2E/DX2 ! ! D2555 D(4,34,46,44) 160.1496 estimate D2E/DX2 ! ! D2556 D(4,34,46,45) -92.0029 estimate D2E/DX2 ! ! D2557 D(11,34,46,17) 0.8364 estimate D2E/DX2 ! ! D2558 D(11,34,46,43) -109.6139 estimate D2E/DX2 ! ! D2559 D(11,34,46,44) -143.4094 estimate D2E/DX2 ! ! D2560 D(11,34,46,45) -35.5619 estimate D2E/DX2 ! ! D2561 D(30,34,46,17) 165.3741 estimate D2E/DX2 ! ! D2562 D(30,34,46,43) 54.9238 estimate D2E/DX2 ! ! D2563 D(30,34,46,44) 21.1283 estimate D2E/DX2 ! ! D2564 D(30,34,46,45) 128.9758 estimate D2E/DX2 ! ! D2565 D(32,34,46,17) -95.2412 estimate D2E/DX2 ! ! D2566 D(32,34,46,43) 154.3085 estimate D2E/DX2 ! ! D2567 D(32,34,46,44) 120.513 estimate D2E/DX2 ! ! D2568 D(32,34,46,45) -131.6395 estimate D2E/DX2 ! ! D2569 D(33,34,46,17) 54.2571 estimate D2E/DX2 ! ! D2570 D(33,34,46,43) -56.1932 estimate D2E/DX2 ! ! D2571 D(33,34,46,44) -89.9887 estimate D2E/DX2 ! ! D2572 D(33,34,46,45) 17.8588 estimate D2E/DX2 ! ! D2573 D(36,34,46,17) 143.8588 estimate D2E/DX2 ! ! D2574 D(36,34,46,43) 33.4085 estimate D2E/DX2 ! ! D2575 D(36,34,46,44) -0.387 estimate D2E/DX2 ! ! D2576 D(36,34,46,45) 107.4605 estimate D2E/DX2 ! ! D2577 D(37,34,46,17) 108.8582 estimate D2E/DX2 ! ! D2578 D(37,34,46,43) -1.5921 estimate D2E/DX2 ! ! D2579 D(37,34,46,44) -35.3876 estimate D2E/DX2 ! ! D2580 D(37,34,46,45) 72.4599 estimate D2E/DX2 ! ! D2581 D(38,34,46,17) 36.9523 estimate D2E/DX2 ! ! D2582 D(38,34,46,43) -73.498 estimate D2E/DX2 ! ! D2583 D(38,34,46,44) -107.2936 estimate D2E/DX2 ! ! D2584 D(38,34,46,45) 0.5539 estimate D2E/DX2 ! ! D2585 D(51,34,46,17) -127.8593 estimate D2E/DX2 ! ! D2586 D(51,34,46,43) 121.6904 estimate D2E/DX2 ! ! D2587 D(51,34,46,44) 87.8949 estimate D2E/DX2 ! ! D2588 D(51,34,46,45) -164.2576 estimate D2E/DX2 ! ! D2589 D(4,34,47,23) 1.6633 estimate D2E/DX2 ! ! D2590 D(4,34,47,48) 142.0315 estimate D2E/DX2 ! ! D2591 D(4,34,47,49) 109.0613 estimate D2E/DX2 ! ! D2592 D(4,34,47,50) 39.0038 estimate D2E/DX2 ! ! D2593 D(11,34,47,23) 58.6374 estimate D2E/DX2 ! ! D2594 D(11,34,47,48) -160.9944 estimate D2E/DX2 ! ! D2595 D(11,34,47,49) 166.0353 estimate D2E/DX2 ! ! D2596 D(11,34,47,50) 95.9779 estimate D2E/DX2 ! ! D2597 D(27,34,47,23) -47.7105 estimate D2E/DX2 ! ! D2598 D(27,34,47,48) 92.6577 estimate D2E/DX2 ! ! D2599 D(27,34,47,49) 59.6875 estimate D2E/DX2 ! ! D2600 D(27,34,47,50) -10.37 estimate D2E/DX2 ! ! D2601 D(30,34,47,23) -105.1666 estimate D2E/DX2 ! ! D2602 D(30,34,47,48) 35.2016 estimate D2E/DX2 ! ! D2603 D(30,34,47,49) 2.2313 estimate D2E/DX2 ! ! D2604 D(30,34,47,50) -67.8261 estimate D2E/DX2 ! ! D2605 D(32,34,47,23) -34.839 estimate D2E/DX2 ! ! D2606 D(32,34,47,48) 105.5291 estimate D2E/DX2 ! ! D2607 D(32,34,47,49) 72.5589 estimate D2E/DX2 ! ! D2608 D(32,34,47,50) 2.5015 estimate D2E/DX2 ! ! D2609 D(36,34,47,23) -142.8507 estimate D2E/DX2 ! ! D2610 D(36,34,47,48) -2.4826 estimate D2E/DX2 ! ! D2611 D(36,34,47,49) -35.4528 estimate D2E/DX2 ! ! D2612 D(36,34,47,50) -105.5102 estimate D2E/DX2 ! ! D2613 D(37,34,47,23) -163.3319 estimate D2E/DX2 ! ! D2614 D(37,34,47,48) -22.9638 estimate D2E/DX2 ! ! D2615 D(37,34,47,49) -55.934 estimate D2E/DX2 ! ! D2616 D(37,34,47,50) -125.9915 estimate D2E/DX2 ! ! D2617 D(38,34,47,23) 97.1321 estimate D2E/DX2 ! ! D2618 D(38,34,47,48) -122.4998 estimate D2E/DX2 ! ! D2619 D(38,34,47,49) -155.47 estimate D2E/DX2 ! ! D2620 D(38,34,47,50) 134.4726 estimate D2E/DX2 ! ! D2621 D(39,34,47,23) 128.7859 estimate D2E/DX2 ! ! D2622 D(39,34,47,48) -90.8459 estimate D2E/DX2 ! ! D2623 D(39,34,47,49) -123.8162 estimate D2E/DX2 ! ! D2624 D(39,34,47,50) 166.1264 estimate D2E/DX2 ! ! D2625 D(11,34,51,23) -56.9865 estimate D2E/DX2 ! ! D2626 D(11,34,51,49) -164.9672 estimate D2E/DX2 ! ! D2627 D(11,34,51,50) -93.3381 estimate D2E/DX2 ! ! D2628 D(11,34,51,52) 160.0975 estimate D2E/DX2 ! ! D2629 D(16,34,51,23) -0.8247 estimate D2E/DX2 ! ! D2630 D(16,34,51,49) -108.8054 estimate D2E/DX2 ! ! D2631 D(16,34,51,50) -37.1763 estimate D2E/DX2 ! ! D2632 D(16,34,51,52) -143.7407 estimate D2E/DX2 ! ! D2633 D(33,34,51,23) -126.6185 estimate D2E/DX2 ! ! D2634 D(33,34,51,49) 125.4008 estimate D2E/DX2 ! ! D2635 D(33,34,51,50) -162.9701 estimate D2E/DX2 ! ! D2636 D(33,34,51,52) 90.4654 estimate D2E/DX2 ! ! D2637 D(36,34,51,23) 143.9013 estimate D2E/DX2 ! ! D2638 D(36,34,51,49) 35.9206 estimate D2E/DX2 ! ! D2639 D(36,34,51,50) 107.5497 estimate D2E/DX2 ! ! D2640 D(36,34,51,52) 0.9853 estimate D2E/DX2 ! ! D2641 D(37,34,51,23) 162.9195 estimate D2E/DX2 ! ! D2642 D(37,34,51,49) 54.9388 estimate D2E/DX2 ! ! D2643 D(37,34,51,50) 126.5679 estimate D2E/DX2 ! ! D2644 D(37,34,51,52) 20.0035 estimate D2E/DX2 ! ! D2645 D(38,34,51,23) -95.3987 estimate D2E/DX2 ! ! D2646 D(38,34,51,49) 156.6205 estimate D2E/DX2 ! ! D2647 D(38,34,51,50) -131.7503 estimate D2E/DX2 ! ! D2648 D(38,34,51,52) 121.6852 estimate D2E/DX2 ! ! D2649 D(40,34,51,23) 35.0921 estimate D2E/DX2 ! ! D2650 D(40,34,51,49) -72.8886 estimate D2E/DX2 ! ! D2651 D(40,34,51,50) -1.2595 estimate D2E/DX2 ! ! D2652 D(40,34,51,52) -107.8239 estimate D2E/DX2 ! ! D2653 D(42,34,51,23) 108.3958 estimate D2E/DX2 ! ! D2654 D(42,34,51,49) 0.4151 estimate D2E/DX2 ! ! D2655 D(42,34,51,50) 72.0442 estimate D2E/DX2 ! ! D2656 D(42,34,51,52) -34.5202 estimate D2E/DX2 ! ! D2657 D(46,34,51,23) 55.5153 estimate D2E/DX2 ! ! D2658 D(46,34,51,49) -52.4654 estimate D2E/DX2 ! ! D2659 D(46,34,51,50) 19.1637 estimate D2E/DX2 ! ! D2660 D(46,34,51,52) -87.4007 estimate D2E/DX2 ! ! D2661 D(29,37,39,11) 32.2911 estimate D2E/DX2 ! ! D2662 D(29,37,39,17) 96.1168 estimate D2E/DX2 ! ! D2663 D(29,37,39,38) 33.3657 estimate D2E/DX2 ! ! D2664 D(29,37,39,45) 139.4216 estimate D2E/DX2 ! ! D2665 D(29,37,39,46) 124.7357 estimate D2E/DX2 ! ! D2666 D(30,37,39,11) -36.3733 estimate D2E/DX2 ! ! D2667 D(30,37,39,17) 27.4524 estimate D2E/DX2 ! ! D2668 D(30,37,39,38) -35.2987 estimate D2E/DX2 ! ! D2669 D(30,37,39,45) 70.7572 estimate D2E/DX2 ! ! D2670 D(30,37,39,46) 56.0713 estimate D2E/DX2 ! ! D2671 D(35,37,39,11) 49.687 estimate D2E/DX2 ! ! D2672 D(35,37,39,17) 113.5127 estimate D2E/DX2 ! ! D2673 D(35,37,39,38) 50.7616 estimate D2E/DX2 ! ! D2674 D(35,37,39,45) 156.8175 estimate D2E/DX2 ! ! D2675 D(35,37,39,46) 142.1316 estimate D2E/DX2 ! ! D2676 D(36,37,39,11) -56.2751 estimate D2E/DX2 ! ! D2677 D(36,37,39,17) 7.5506 estimate D2E/DX2 ! ! D2678 D(36,37,39,38) -55.2005 estimate D2E/DX2 ! ! D2679 D(36,37,39,45) 50.8554 estimate D2E/DX2 ! ! D2680 D(36,37,39,46) 36.1695 estimate D2E/DX2 ! ! D2681 D(42,37,39,11) -91.5437 estimate D2E/DX2 ! ! D2682 D(42,37,39,17) -27.7179 estimate D2E/DX2 ! ! D2683 D(42,37,39,38) -90.4691 estimate D2E/DX2 ! ! D2684 D(42,37,39,45) 15.5868 estimate D2E/DX2 ! ! D2685 D(42,37,39,46) 0.9009 estimate D2E/DX2 ! ! D2686 D(29,37,42,44) -152.4243 estimate D2E/DX2 ! ! D2687 D(29,37,42,46) -120.4287 estimate D2E/DX2 ! ! D2688 D(29,37,42,47) -65.6538 estimate D2E/DX2 ! ! D2689 D(29,37,42,48) -24.2736 estimate D2E/DX2 ! ! D2690 D(29,37,42,49) 9.139 estimate D2E/DX2 ! ! D2691 D(33,37,42,44) -87.9913 estimate D2E/DX2 ! ! D2692 D(33,37,42,46) -55.9957 estimate D2E/DX2 ! ! D2693 D(33,37,42,47) -1.2208 estimate D2E/DX2 ! ! D2694 D(33,37,42,48) 40.1594 estimate D2E/DX2 ! ! D2695 D(33,37,42,49) 73.5719 estimate D2E/DX2 ! ! D2696 D(35,37,42,44) -110.9992 estimate D2E/DX2 ! ! D2697 D(35,37,42,46) -79.0035 estimate D2E/DX2 ! ! D2698 D(35,37,42,47) -24.2287 estimate D2E/DX2 ! ! D2699 D(35,37,42,48) 17.1515 estimate D2E/DX2 ! ! D2700 D(35,37,42,49) 50.5641 estimate D2E/DX2 ! ! D2701 D(39,37,42,44) -32.9083 estimate D2E/DX2 ! ! D2702 D(39,37,42,46) -0.9127 estimate D2E/DX2 ! ! D2703 D(39,37,42,47) 53.8622 estimate D2E/DX2 ! ! D2704 D(39,37,42,48) 95.2424 estimate D2E/DX2 ! ! D2705 D(39,37,42,49) 128.6549 estimate D2E/DX2 ! ! D2706 D(41,37,42,44) 3.5855 estimate D2E/DX2 ! ! D2707 D(41,37,42,46) 35.5811 estimate D2E/DX2 ! ! D2708 D(41,37,42,47) 90.356 estimate D2E/DX2 ! ! D2709 D(41,37,42,48) 131.7362 estimate D2E/DX2 ! ! D2710 D(41,37,42,49) 165.1488 estimate D2E/DX2 ! ! D2711 D(30,37,43,44) -20.0504 estimate D2E/DX2 ! ! D2712 D(30,37,43,46) -51.4805 estimate D2E/DX2 ! ! D2713 D(33,37,43,44) 82.9339 estimate D2E/DX2 ! ! D2714 D(33,37,43,46) 51.5038 estimate D2E/DX2 ! ! D2715 D(34,37,43,44) 29.7763 estimate D2E/DX2 ! ! D2716 D(34,37,43,46) -1.6537 estimate D2E/DX2 ! ! D2717 D(35,37,43,44) 109.0799 estimate D2E/DX2 ! ! D2718 D(35,37,43,46) 77.6498 estimate D2E/DX2 ! ! D2719 D(36,37,43,44) -5.1967 estimate D2E/DX2 ! ! D2720 D(36,37,43,46) -36.6268 estimate D2E/DX2 ! ! D2721 D(11,39,43,42) 22.7757 estimate D2E/DX2 ! ! D2722 D(11,39,43,44) -16.5625 estimate D2E/DX2 ! ! D2723 D(17,39,43,42) 88.7001 estimate D2E/DX2 ! ! D2724 D(17,39,43,44) 49.362 estimate D2E/DX2 ! ! D2725 D(33,39,43,42) -53.4201 estimate D2E/DX2 ! ! D2726 D(33,39,43,44) -92.7583 estimate D2E/DX2 ! ! D2727 D(34,39,43,42) -0.0928 estimate D2E/DX2 ! ! D2728 D(34,39,43,44) -39.4309 estimate D2E/DX2 ! ! D2729 D(38,39,43,42) -14.0051 estimate D2E/DX2 ! ! D2730 D(38,39,43,44) -53.3433 estimate D2E/DX2 ! ! D2731 D(45,39,43,42) 92.1057 estimate D2E/DX2 ! ! D2732 D(45,39,43,44) 52.7676 estimate D2E/DX2 ! ! D2733 D(11,39,46,16) 0.2224 estimate D2E/DX2 ! ! D2734 D(11,39,46,40) 34.6897 estimate D2E/DX2 ! ! D2735 D(11,39,46,42) 107.3736 estimate D2E/DX2 ! ! D2736 D(11,39,46,44) 143.0697 estimate D2E/DX2 ! ! D2737 D(11,39,46,47) 53.4207 estimate D2E/DX2 ! ! D2738 D(33,39,46,16) -51.9036 estimate D2E/DX2 ! ! D2739 D(33,39,46,40) -17.4363 estimate D2E/DX2 ! ! D2740 D(33,39,46,42) 55.2477 estimate D2E/DX2 ! ! D2741 D(33,39,46,44) 90.9438 estimate D2E/DX2 ! ! D2742 D(33,39,46,47) 1.2948 estimate D2E/DX2 ! ! D2743 D(37,39,46,16) -108.0509 estimate D2E/DX2 ! ! D2744 D(37,39,46,40) -73.5835 estimate D2E/DX2 ! ! D2745 D(37,39,46,42) -0.8996 estimate D2E/DX2 ! ! D2746 D(37,39,46,44) 34.7965 estimate D2E/DX2 ! ! D2747 D(37,39,46,47) -54.8525 estimate D2E/DX2 ! ! D2748 D(38,39,46,16) -34.7944 estimate D2E/DX2 ! ! D2749 D(38,39,46,40) -0.3271 estimate D2E/DX2 ! ! D2750 D(38,39,46,42) 72.3568 estimate D2E/DX2 ! ! D2751 D(38,39,46,44) 108.0529 estimate D2E/DX2 ! ! D2752 D(38,39,46,47) 18.4039 estimate D2E/DX2 ! ! D2753 D(41,39,46,16) -144.4995 estimate D2E/DX2 ! ! D2754 D(41,39,46,40) -110.0322 estimate D2E/DX2 ! ! D2755 D(41,39,46,42) -37.3483 estimate D2E/DX2 ! ! D2756 D(41,39,46,44) -1.6522 estimate D2E/DX2 ! ! D2757 D(41,39,46,47) -91.3012 estimate D2E/DX2 ! ! D2758 D(16,40,46,47) 117.6094 estimate D2E/DX2 ! ! D2759 D(30,42,43,39) 50.3315 estimate D2E/DX2 ! ! D2760 D(30,42,43,41) 15.5125 estimate D2E/DX2 ! ! D2761 D(34,42,43,39) 0.0932 estimate D2E/DX2 ! ! D2762 D(34,42,43,41) -34.7258 estimate D2E/DX2 ! ! D2763 D(36,42,43,39) 35.6098 estimate D2E/DX2 ! ! D2764 D(36,42,43,41) 0.7908 estimate D2E/DX2 ! ! D2765 D(47,42,43,39) -57.4058 estimate D2E/DX2 ! ! D2766 D(47,42,43,41) -92.2248 estimate D2E/DX2 ! ! D2767 D(48,42,43,39) -98.6252 estimate D2E/DX2 ! ! D2768 D(48,42,43,41) -133.4442 estimate D2E/DX2 ! ! D2769 D(46,43,44,42) 122.2421 estimate D2E/DX2 ! ! D2770 D(39,43,49,51) 0.5054 estimate D2E/DX2 ! ! D2771 D(39,43,49,52) 36.7628 estimate D2E/DX2 ! ! D2772 D(41,43,49,51) -34.3474 estimate D2E/DX2 ! ! D2773 D(41,43,49,52) 1.91 estimate D2E/DX2 ! ! D2774 D(30,42,46,16) 30.6613 estimate D2E/DX2 ! ! D2775 D(30,42,46,17) -29.0179 estimate D2E/DX2 ! ! D2776 D(30,42,46,39) -55.7729 estimate D2E/DX2 ! ! D2777 D(30,42,46,40) 31.2907 estimate D2E/DX2 ! ! D2778 D(30,42,46,45) -69.8457 estimate D2E/DX2 ! ! D2779 D(36,42,46,16) 52.0203 estimate D2E/DX2 ! ! D2780 D(36,42,46,17) -7.6589 estimate D2E/DX2 ! ! D2781 D(36,42,46,39) -34.4139 estimate D2E/DX2 ! ! D2782 D(36,42,46,40) 52.6497 estimate D2E/DX2 ! ! D2783 D(36,42,46,45) -48.4867 estimate D2E/DX2 ! ! D2784 D(37,42,46,16) 87.32 estimate D2E/DX2 ! ! D2785 D(37,42,46,17) 27.6409 estimate D2E/DX2 ! ! D2786 D(37,42,46,39) 0.8858 estimate D2E/DX2 ! ! D2787 D(37,42,46,40) 87.9494 estimate D2E/DX2 ! ! D2788 D(37,42,46,45) -13.187 estimate D2E/DX2 ! ! D2789 D(48,42,46,16) -60.1073 estimate D2E/DX2 ! ! D2790 D(48,42,46,17) -119.7865 estimate D2E/DX2 ! ! D2791 D(48,42,46,39) -146.5415 estimate D2E/DX2 ! ! D2792 D(48,42,46,40) -59.4779 estimate D2E/DX2 ! ! D2793 D(48,42,46,45) -160.6143 estimate D2E/DX2 ! ! D2794 D(49,42,46,16) -41.4551 estimate D2E/DX2 ! ! D2795 D(49,42,46,17) -101.1342 estimate D2E/DX2 ! ! D2796 D(49,42,46,39) -127.8892 estimate D2E/DX2 ! ! D2797 D(49,42,46,40) -40.8256 estimate D2E/DX2 ! ! D2798 D(49,42,46,45) -141.962 estimate D2E/DX2 ! ! D2799 D(30,42,47,16) -84.7933 estimate D2E/DX2 ! ! D2800 D(30,42,47,23) -18.2247 estimate D2E/DX2 ! ! D2801 D(30,42,47,40) -85.6411 estimate D2E/DX2 ! ! D2802 D(30,42,47,50) 19.7564 estimate D2E/DX2 ! ! D2803 D(30,42,47,51) 4.5086 estimate D2E/DX2 ! ! D2804 D(36,42,47,16) -52.5715 estimate D2E/DX2 ! ! D2805 D(36,42,47,23) 13.997 estimate D2E/DX2 ! ! D2806 D(36,42,47,40) -53.4193 estimate D2E/DX2 ! ! D2807 D(36,42,47,50) 51.9781 estimate D2E/DX2 ! ! D2808 D(36,42,47,51) 36.7303 estimate D2E/DX2 ! ! D2809 D(37,42,47,16) -32.0431 estimate D2E/DX2 ! ! D2810 D(37,42,47,23) 34.5255 estimate D2E/DX2 ! ! D2811 D(37,42,47,40) -32.8909 estimate D2E/DX2 ! ! D2812 D(37,42,47,50) 72.5066 estimate D2E/DX2 ! ! D2813 D(37,42,47,51) 57.2588 estimate D2E/DX2 ! ! D2814 D(43,42,47,16) 40.4059 estimate D2E/DX2 ! ! D2815 D(43,42,47,23) 106.9744 estimate D2E/DX2 ! ! D2816 D(43,42,47,40) 39.5581 estimate D2E/DX2 ! ! D2817 D(43,42,47,50) 144.9556 estimate D2E/DX2 ! ! D2818 D(43,42,47,51) 129.7077 estimate D2E/DX2 ! ! D2819 D(44,42,47,16) 58.0787 estimate D2E/DX2 ! ! D2820 D(44,42,47,23) 124.6472 estimate D2E/DX2 ! ! D2821 D(44,42,47,40) 57.2309 estimate D2E/DX2 ! ! D2822 D(44,42,47,50) 162.6283 estimate D2E/DX2 ! ! D2823 D(44,42,47,51) 147.3805 estimate D2E/DX2 ! ! D2824 D(34,42,49,51) 0.4182 estimate D2E/DX2 ! ! D2825 D(34,42,49,52) 36.6632 estimate D2E/DX2 ! ! D2826 D(36,42,49,51) -35.0946 estimate D2E/DX2 ! ! D2827 D(36,42,49,52) 1.1504 estimate D2E/DX2 ! ! D2828 D(37,42,49,51) -55.6499 estimate D2E/DX2 ! ! D2829 D(37,42,49,52) -19.4049 estimate D2E/DX2 ! ! D2830 D(44,42,49,51) 92.9477 estimate D2E/DX2 ! ! D2831 D(44,42,49,52) 129.1927 estimate D2E/DX2 ! ! D2832 D(46,42,49,51) 59.1681 estimate D2E/DX2 ! ! D2833 D(46,42,49,52) 95.4131 estimate D2E/DX2 ! ! D2834 D(37,43,46,16) -20.6474 estimate D2E/DX2 ! ! D2835 D(37,43,46,17) -84.2138 estimate D2E/DX2 ! ! D2836 D(37,43,46,34) 1.5929 estimate D2E/DX2 ! ! D2837 D(37,43,46,40) 13.6114 estimate D2E/DX2 ! ! D2838 D(37,43,46,45) -88.5836 estimate D2E/DX2 ! ! D2839 D(37,43,46,47) 55.4515 estimate D2E/DX2 ! ! D2840 D(41,43,46,16) 14.3689 estimate D2E/DX2 ! ! D2841 D(41,43,46,17) -49.1975 estimate D2E/DX2 ! ! D2842 D(41,43,46,34) 36.6092 estimate D2E/DX2 ! ! D2843 D(41,43,46,40) 48.6276 estimate D2E/DX2 ! ! D2844 D(41,43,46,45) -53.5673 estimate D2E/DX2 ! ! D2845 D(41,43,46,47) 90.4678 estimate D2E/DX2 ! ! D2846 D(17,46,47,23) -0.6704 estimate D2E/DX2 ! ! D2847 D(17,46,47,48) 156.6612 estimate D2E/DX2 ! ! D2848 D(17,46,47,49) 139.0174 estimate D2E/DX2 ! ! D2849 D(17,46,47,50) 39.7118 estimate D2E/DX2 ! ! D2850 D(17,46,47,51) 70.6867 estimate D2E/DX2 ! ! D2851 D(39,46,47,23) -68.4911 estimate D2E/DX2 ! ! D2852 D(39,46,47,48) 88.8405 estimate D2E/DX2 ! ! D2853 D(39,46,47,49) 71.1967 estimate D2E/DX2 ! ! D2854 D(39,46,47,50) -28.1089 estimate D2E/DX2 ! ! D2855 D(39,46,47,51) 2.866 estimate D2E/DX2 ! ! D2856 D(43,46,47,23) -137.4444 estimate D2E/DX2 ! ! D2857 D(43,46,47,48) 19.8872 estimate D2E/DX2 ! ! D2858 D(43,46,47,49) 2.2434 estimate D2E/DX2 ! ! D2859 D(43,46,47,50) -97.0622 estimate D2E/DX2 ! ! D2860 D(43,46,47,51) -66.0873 estimate D2E/DX2 ! ! D2861 D(44,46,47,23) -157.0509 estimate D2E/DX2 ! ! D2862 D(44,46,47,48) 0.2806 estimate D2E/DX2 ! ! D2863 D(44,46,47,49) -17.3631 estimate D2E/DX2 ! ! D2864 D(44,46,47,50) -116.6687 estimate D2E/DX2 ! ! D2865 D(44,46,47,51) -85.6939 estimate D2E/DX2 ! ! D2866 D(45,46,47,23) -34.5158 estimate D2E/DX2 ! ! D2867 D(45,46,47,48) 122.8158 estimate D2E/DX2 ! ! D2868 D(45,46,47,49) 105.172 estimate D2E/DX2 ! ! D2869 D(45,46,47,50) 5.8665 estimate D2E/DX2 ! ! D2870 D(45,46,47,51) 36.8413 estimate D2E/DX2 ! ! D2871 D(49,47,48,42) 119.6189 estimate D2E/DX2 ! ! D2872 D(16,47,49,30) 21.444 estimate D2E/DX2 ! ! D2873 D(16,47,49,52) -10.656 estimate D2E/DX2 ! ! D2874 D(23,47,49,30) 85.9395 estimate D2E/DX2 ! ! D2875 D(23,47,49,52) 53.8396 estimate D2E/DX2 ! ! D2876 D(34,47,49,30) -2.03 estimate D2E/DX2 ! ! D2877 D(34,47,49,52) -34.1299 estimate D2E/DX2 ! ! D2878 D(40,47,49,30) -15.639 estimate D2E/DX2 ! ! D2879 D(40,47,49,52) -47.7389 estimate D2E/DX2 ! ! D2880 D(46,47,49,30) -59.3318 estimate D2E/DX2 ! ! D2881 D(46,47,49,52) -91.4317 estimate D2E/DX2 ! ! D2882 D(50,47,49,30) 87.7323 estimate D2E/DX2 ! ! D2883 D(50,47,49,52) 55.6323 estimate D2E/DX2 ! ! D2884 D(51,47,50,23) -114.8421 estimate D2E/DX2 ! ! D2885 D(16,47,51,4) -0.455 estimate D2E/DX2 ! ! D2886 D(16,47,51,27) 46.697 estimate D2E/DX2 ! ! D2887 D(16,47,51,30) 103.7749 estimate D2E/DX2 ! ! D2888 D(16,47,51,32) 33.5623 estimate D2E/DX2 ! ! D2889 D(16,47,51,52) 144.2223 estimate D2E/DX2 ! ! D2890 D(40,47,51,4) -35.9423 estimate D2E/DX2 ! ! D2891 D(40,47,51,27) 11.2096 estimate D2E/DX2 ! ! D2892 D(40,47,51,30) 68.2875 estimate D2E/DX2 ! ! D2893 D(40,47,51,32) -1.9251 estimate D2E/DX2 ! ! D2894 D(40,47,51,52) 108.7349 estimate D2E/DX2 ! ! D2895 D(42,47,51,4) -109.062 estimate D2E/DX2 ! ! D2896 D(42,47,51,27) -61.91 estimate D2E/DX2 ! ! D2897 D(42,47,51,30) -4.8321 estimate D2E/DX2 ! ! D2898 D(42,47,51,32) -75.0447 estimate D2E/DX2 ! ! D2899 D(42,47,51,52) 35.6153 estimate D2E/DX2 ! ! D2900 D(46,47,51,4) -56.7431 estimate D2E/DX2 ! ! D2901 D(46,47,51,27) -9.5911 estimate D2E/DX2 ! ! D2902 D(46,47,51,30) 47.4868 estimate D2E/DX2 ! ! D2903 D(46,47,51,32) -22.7258 estimate D2E/DX2 ! ! D2904 D(46,47,51,52) 87.9342 estimate D2E/DX2 ! ! D2905 D(48,47,51,4) -145.1819 estimate D2E/DX2 ! ! D2906 D(48,47,51,27) -98.03 estimate D2E/DX2 ! ! D2907 D(48,47,51,30) -40.9521 estimate D2E/DX2 ! ! D2908 D(48,47,51,32) -111.1646 estimate D2E/DX2 ! ! D2909 D(48,47,51,52) -0.5046 estimate D2E/DX2 ! ! D2910 D(42,49,51,4) -24.4397 estimate D2E/DX2 ! ! D2911 D(42,49,51,23) -87.8616 estimate D2E/DX2 ! ! D2912 D(42,49,51,27) 51.77 estimate D2E/DX2 ! ! D2913 D(42,49,51,32) 12.2992 estimate D2E/DX2 ! ! D2914 D(42,49,51,34) -0.4126 estimate D2E/DX2 ! ! D2915 D(42,49,51,50) -88.0773 estimate D2E/DX2 ! ! D2916 D(48,49,51,4) 10.5059 estimate D2E/DX2 ! ! D2917 D(48,49,51,23) -52.916 estimate D2E/DX2 ! ! D2918 D(48,49,51,27) 86.7156 estimate D2E/DX2 ! ! D2919 D(48,49,51,32) 47.2448 estimate D2E/DX2 ! ! D2920 D(48,49,51,34) 34.533 estimate D2E/DX2 ! ! D2921 D(48,49,51,50) -53.1317 estimate D2E/DX2 ! ! D2922 D(51,49,52,30) 106.424 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 312. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.752832 2.959620 1.203246 2 34 0 1.755241 3.034818 1.140192 3 48 0 1.218702 3.704743 -0.666276 4 48 0 1.057046 1.186799 1.452197 5 34 0 4.450872 3.583069 -0.564253 6 34 0 4.299808 1.062837 1.524232 7 48 0 3.795619 2.380013 -2.021407 8 48 0 3.675089 -0.093668 0.016843 9 34 0 1.815672 2.419465 -2.077548 10 34 0 1.675976 -0.042605 -0.013832 11 48 0 1.036315 0.646268 -1.779133 12 34 0 4.358988 0.582866 -1.736606 13 48 0 3.673914 -0.594710 -3.200843 14 34 0 4.222064 -1.990451 0.337829 15 34 0 1.610393 -0.618305 -3.218331 16 48 0 0.972887 -1.892809 0.273244 17 48 0 0.883517 -2.445456 -2.853406 18 34 0 1.687976 -3.179169 -1.175756 19 34 0 4.205759 -2.498678 -2.897448 20 48 0 3.582310 -3.140704 -1.108842 21 48 0 3.538724 -2.645073 2.099793 22 34 0 1.523143 -2.599194 2.061605 23 48 0 0.865881 -1.384871 3.508473 24 34 0 4.175888 -1.478263 3.593974 25 48 0 3.574394 0.428992 3.276949 26 34 0 1.514990 0.485412 3.224397 27 48 0 -1.243574 3.118901 1.146282 28 34 0 -3.241165 3.194100 1.083228 29 48 0 -3.777704 3.864024 -0.723240 30 48 0 -3.939361 1.346080 1.395233 31 34 0 -0.780595 3.744252 -0.630907 32 34 0 -0.941719 1.244127 1.492857 33 48 0 -1.448337 2.533319 -2.075816 34 48 0 -1.590520 0.082306 -0.000203 35 34 0 -3.180734 2.578747 -2.134512 36 34 0 -3.588394 0.170123 -0.028248 37 48 0 -4.218379 0.850578 -1.800281 38 34 0 -0.963312 0.684853 -1.777211 39 48 0 -1.671933 -0.510790 -3.215368 40 34 0 -1.026323 -1.836650 0.275177 41 34 0 -3.670471 -0.440764 -3.225845 42 48 0 -4.325154 -1.663315 0.281095 43 48 0 -4.430444 -2.249824 -2.838883 44 34 0 -3.636682 -2.979169 -1.154247 45 34 0 -1.113930 -2.489117 -2.944509 46 48 0 -1.767195 -3.112315 -1.159889 47 48 0 -1.695650 -2.535317 2.025568 48 34 0 -3.802318 -2.388861 2.070012 49 48 0 -4.435670 -1.162393 3.517300 50 34 0 -1.133914 -1.363841 3.527932 51 48 0 -1.673140 0.633419 3.251283 52 34 0 -3.737449 0.691482 3.242285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110523 0.0076496 0.0076208 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 11767.0008204996 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33322 LenP2D= 74877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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 48. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1478.58815354 A.U. after 35 cycles Convg = 0.4524D-08 -V/T = 2.2689 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.97847 -0.96961 -0.95737 -0.95218 -0.93301 Alpha occ. eigenvalues -- -0.91973 -0.91185 -0.90994 -0.90717 -0.90688 Alpha occ. eigenvalues -- -0.89524 -0.89337 -0.87521 -0.86928 -0.86388 Alpha occ. eigenvalues -- -0.85751 -0.85487 -0.85471 -0.85209 -0.85179 Alpha occ. eigenvalues -- -0.85036 -0.84998 -0.84594 -0.84442 -0.84332 Alpha occ. eigenvalues -- -0.84133 -0.84091 -0.84061 -0.83360 -0.83016 Alpha occ. eigenvalues -- -0.82945 -0.82458 -0.82361 -0.82251 -0.81748 Alpha occ. eigenvalues -- -0.81712 -0.81420 -0.81293 -0.80925 -0.80845 Alpha occ. eigenvalues -- -0.80738 -0.80299 -0.80247 -0.80112 -0.79956 Alpha occ. eigenvalues -- -0.79624 -0.79532 -0.79429 -0.79204 -0.79073 Alpha occ. eigenvalues -- -0.78982 -0.78951 -0.78701 -0.78673 -0.78551 Alpha occ. eigenvalues -- -0.78407 -0.78349 -0.78281 -0.78120 -0.78079 Alpha occ. eigenvalues -- -0.77979 -0.77830 -0.77739 -0.77678 -0.77640 Alpha occ. eigenvalues -- -0.77384 -0.77283 -0.77243 -0.77196 -0.77073 Alpha occ. eigenvalues -- -0.76948 -0.76798 -0.76697 -0.76656 -0.76596 Alpha occ. eigenvalues -- -0.76466 -0.76316 -0.76291 -0.76149 -0.76112 Alpha occ. eigenvalues -- -0.76085 -0.75941 -0.75858 -0.75817 -0.75685 Alpha occ. eigenvalues -- -0.75558 -0.75511 -0.75387 -0.75277 -0.75168 Alpha occ. eigenvalues -- -0.75105 -0.75061 -0.75032 -0.74823 -0.74628 Alpha occ. eigenvalues -- -0.74587 -0.74550 -0.74329 -0.74261 -0.73857 Alpha occ. eigenvalues -- -0.73781 -0.73456 -0.73258 -0.73056 -0.72961 Alpha occ. eigenvalues -- -0.72696 -0.72568 -0.72472 -0.72245 -0.72098 Alpha occ. eigenvalues -- -0.71900 -0.71850 -0.71784 -0.71663 -0.71501 Alpha occ. eigenvalues -- -0.71408 -0.71184 -0.71005 -0.70834 -0.70717 Alpha occ. eigenvalues -- -0.70589 -0.70507 -0.70241 -0.69432 -0.69289 Alpha occ. eigenvalues -- -0.69231 -0.68840 -0.68788 -0.68642 -0.68367 Alpha occ. eigenvalues -- -0.68307 -0.68134 -0.68095 -0.68024 -0.67823 Alpha occ. eigenvalues -- -0.67664 -0.67608 -0.67348 -0.67229 -0.66919 Alpha occ. eigenvalues -- -0.64701 -0.64349 -0.63789 -0.63470 -0.63453 Alpha occ. eigenvalues -- -0.63273 -0.61910 -0.60520 -0.60226 -0.60078 Alpha occ. eigenvalues -- -0.57962 -0.57817 -0.57605 -0.54964 -0.54565 Alpha occ. eigenvalues -- -0.54078 -0.50767 -0.50207 -0.49804 -0.49312 Alpha occ. eigenvalues -- -0.47759 -0.46913 -0.46614 -0.46503 -0.46349 Alpha occ. eigenvalues -- -0.45775 -0.43543 -0.43180 -0.42782 -0.41768 Alpha occ. eigenvalues -- -0.41504 -0.39910 -0.39433 -0.39198 -0.38755 Alpha occ. eigenvalues -- -0.38725 -0.38313 -0.37787 -0.37777 -0.37261 Alpha occ. eigenvalues -- -0.37068 -0.36148 -0.35925 -0.35505 -0.35073 Alpha occ. eigenvalues -- -0.34801 -0.34455 -0.33257 -0.32890 -0.32395 Alpha occ. eigenvalues -- -0.32213 -0.31757 -0.31661 -0.31017 -0.30437 Alpha occ. eigenvalues -- -0.30354 -0.30097 -0.29790 -0.29395 -0.29032 Alpha occ. eigenvalues -- -0.28725 -0.28058 -0.27634 -0.27580 -0.27177 Alpha occ. eigenvalues -- -0.26979 -0.26760 -0.26091 -0.25973 -0.25834 Alpha occ. eigenvalues -- -0.25405 -0.25178 -0.24779 -0.24352 -0.24036 Alpha occ. eigenvalues -- -0.23699 -0.22874 -0.22821 -0.22035 -0.21700 Alpha occ. eigenvalues -- -0.21446 -0.20450 -0.20313 -0.19929 -0.19822 Alpha occ. eigenvalues -- -0.18634 -0.17525 -0.17322 -0.16987 -0.16225 Alpha occ. eigenvalues -- -0.16042 -0.15752 -0.13846 -0.13602 Alpha virt. eigenvalues -- -0.12205 -0.11867 -0.11236 -0.10391 -0.09527 Alpha virt. eigenvalues -- -0.08795 -0.07753 -0.05621 -0.05300 -0.04703 Alpha virt. eigenvalues -- -0.04136 -0.03966 -0.03568 -0.03005 -0.02495 Alpha virt. eigenvalues -- -0.01619 -0.01494 -0.01141 -0.00907 0.00045 Alpha virt. eigenvalues -- 0.00166 0.00349 0.00510 0.00871 0.01015 Alpha virt. eigenvalues -- 0.01085 0.01404 0.01680 0.01800 0.02334 Alpha virt. eigenvalues -- 0.03118 0.03348 0.03502 0.03811 0.04250 Alpha virt. eigenvalues -- 0.04423 0.04966 0.05011 0.05336 0.05951 Alpha virt. eigenvalues -- 0.06185 0.06446 0.06630 0.06860 0.07086 Alpha virt. eigenvalues -- 0.07212 0.07501 0.07564 0.07696 0.08291 Alpha virt. eigenvalues -- 0.08358 0.08437 0.08517 0.08594 0.08644 Alpha virt. eigenvalues -- 0.08866 0.09555 0.09635 0.09853 0.09961 Alpha virt. eigenvalues -- 0.10216 0.10460 0.10502 0.11005 0.11249 Alpha virt. eigenvalues -- 0.11364 0.11607 0.11724 0.11877 0.12027 Alpha virt. eigenvalues -- 0.12204 0.12544 0.12835 0.12888 0.13081 Alpha virt. eigenvalues -- 0.13157 0.13471 0.13520 0.13653 0.13778 Alpha virt. eigenvalues -- 0.14007 0.14094 0.14164 0.14425 0.14747 Alpha virt. eigenvalues -- 0.14867 0.14947 0.15120 0.15563 0.16040 Alpha virt. eigenvalues -- 0.16369 0.16828 0.16934 0.17098 0.17267 Alpha virt. eigenvalues -- 0.17616 0.17694 0.17851 0.19050 0.19199 Alpha virt. eigenvalues -- 0.19405 0.19542 0.20127 0.20511 0.20578 Alpha virt. eigenvalues -- 0.20829 0.20974 0.21088 0.21610 0.22585 Alpha virt. eigenvalues -- 0.22724 0.22900 0.23138 0.23640 0.23951 Alpha virt. eigenvalues -- 0.24111 0.24494 0.24638 0.24819 0.24991 Alpha virt. eigenvalues -- 0.25584 0.25695 0.26132 0.26502 0.27043 Alpha virt. eigenvalues -- 0.27725 0.27870 0.28316 0.28638 0.28836 Alpha virt. eigenvalues -- 0.29181 0.29366 0.30221 0.30322 0.30588 Alpha virt. eigenvalues -- 0.30918 0.31015 0.31366 0.31401 0.31951 Alpha virt. eigenvalues -- 0.32287 0.32545 0.33139 0.33683 0.34255 Alpha virt. eigenvalues -- 0.34381 0.34609 0.34985 0.35406 0.35897 Alpha virt. eigenvalues -- 0.36165 0.36410 0.37023 0.37122 0.37464 Alpha virt. eigenvalues -- 0.37734 0.38137 0.38308 0.38867 0.39024 Alpha virt. eigenvalues -- 0.39647 0.39826 0.40669 0.40874 0.41444 Alpha virt. eigenvalues -- 0.41675 0.41738 0.42469 0.43002 0.43516 Alpha virt. eigenvalues -- 0.44156 0.44383 0.44579 0.44896 0.45165 Alpha virt. eigenvalues -- 0.45277 0.45713 0.45939 0.46156 0.46628 Alpha virt. eigenvalues -- 0.46938 0.47275 0.47591 0.47839 0.48368 Alpha virt. eigenvalues -- 0.48550 0.48971 0.49087 0.49771 0.50090 Alpha virt. eigenvalues -- 0.50324 0.50499 0.50756 0.51150 0.51858 Alpha virt. eigenvalues -- 0.52107 0.52373 0.52805 0.52912 0.53368 Alpha virt. eigenvalues -- 0.53630 0.53942 0.54301 0.54724 0.54766 Alpha virt. eigenvalues -- 0.55208 0.55351 0.55846 0.56325 0.56522 Alpha virt. eigenvalues -- 0.56665 0.57082 0.57311 0.57465 0.57737 Alpha virt. eigenvalues -- 0.57881 0.58191 0.58867 0.58968 0.59266 Alpha virt. eigenvalues -- 0.59693 0.60177 0.60537 0.60620 0.60915 Alpha virt. eigenvalues -- 0.61579 0.61997 0.62145 0.62277 0.62538 Alpha virt. eigenvalues -- 0.63056 0.63299 0.63368 0.63738 0.64161 Alpha virt. eigenvalues -- 0.64319 0.64638 0.64865 0.65127 0.65340 Alpha virt. eigenvalues -- 0.65471 0.65768 0.65952 0.66207 0.66570 Alpha virt. eigenvalues -- 0.66978 0.67584 0.68145 0.68330 0.68574 Alpha virt. eigenvalues -- 0.68760 0.69118 0.69461 0.69978 0.70193 Alpha virt. eigenvalues -- 0.70562 0.70680 0.71090 0.71444 0.72067 Alpha virt. eigenvalues -- 0.72210 0.72457 0.72821 0.72982 0.73203 Alpha virt. eigenvalues -- 0.73817 0.74072 0.74228 0.75057 0.75443 Alpha virt. eigenvalues -- 0.75653 0.76104 0.76310 0.76463 0.77682 Alpha virt. eigenvalues -- 0.77950 0.78105 0.78331 0.78812 0.78926 Alpha virt. eigenvalues -- 0.79459 0.79815 0.80247 0.80394 0.80769 Alpha virt. eigenvalues -- 0.80876 0.81829 0.82169 0.82684 0.82850 Alpha virt. eigenvalues -- 0.83604 0.83913 0.84077 0.84705 0.85316 Alpha virt. eigenvalues -- 0.85671 0.86082 0.87895 0.88189 0.89022 Alpha virt. eigenvalues -- 0.89537 0.90008 0.90205 0.91066 0.91757 Alpha virt. eigenvalues -- 0.92673 0.93495 0.93810 0.94467 0.95077 Alpha virt. eigenvalues -- 0.95842 0.96474 0.96728 0.97433 0.97537 Alpha virt. eigenvalues -- 0.98622 0.99445 1.00374 1.01306 1.01829 Alpha virt. eigenvalues -- 1.02684 1.03378 1.03763 1.04349 1.04971 Alpha virt. eigenvalues -- 1.05458 1.05937 1.06581 1.06669 1.07151 Alpha virt. eigenvalues -- 1.08889 1.08989 1.09518 1.10494 1.10977 Alpha virt. eigenvalues -- 1.12023 1.12317 1.13174 1.13680 1.14116 Alpha virt. eigenvalues -- 1.14515 1.15429 1.15618 1.15947 1.16817 Alpha virt. eigenvalues -- 1.17340 1.18398 1.18492 1.19223 1.19785 Alpha virt. eigenvalues -- 1.20047 1.20509 1.20866 1.21290 1.21982 Alpha virt. eigenvalues -- 1.23301 1.24156 1.24504 1.25727 1.27341 Alpha virt. eigenvalues -- 1.27914 1.28796 1.30484 1.31799 1.33868 Alpha virt. eigenvalues -- 1.35238 1.35516 1.37116 1.39879 1.42304 Alpha virt. eigenvalues -- 1.42828 1.45292 1.45778 1.56080 1.61478 Alpha virt. eigenvalues -- 1.63988 1.67473 1.70504 1.76287 1.78830 Alpha virt. eigenvalues -- 1.86960 1.95359 1.98145 2.10274 2.14227 Alpha virt. eigenvalues -- 2.18368 2.33386 2.48758 2.61543 2.68016 Alpha virt. eigenvalues -- 6.69288 6.86271 6.90064 7.11269 7.14286 Alpha virt. eigenvalues -- 7.15060 7.19987 7.21577 7.22610 7.28781 Alpha virt. eigenvalues -- 7.29313 7.33886 7.34773 7.38195 7.42521 Alpha virt. eigenvalues -- 7.43527 7.48108 7.49656 7.52887 7.57956 Alpha virt. eigenvalues -- 7.59431 7.65119 7.72666 7.74296 7.76774 Alpha virt. eigenvalues -- 7.90166 25.34008 25.39218 25.40239 25.62684 Alpha virt. eigenvalues -- 25.63700 25.64334 25.65686 25.68101 25.73284 Alpha virt. eigenvalues -- 25.76472 25.78192 25.80970 25.83535 25.86302 Alpha virt. eigenvalues -- 25.91140 25.91440 25.93897 25.97392 26.02159 Alpha virt. eigenvalues -- 26.07079 26.10429 26.11754 26.20829 26.22263 Alpha virt. eigenvalues -- 26.30061 26.44452 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Cd -0.493277 2 Se 0.160932 3 Cd -0.564211 4 Cd 0.789246 5 Se -0.062311 6 Se 0.208007 7 Cd -0.515160 8 Cd -0.088997 9 Se 0.163945 10 Se 0.387328 11 Cd 0.635021 12 Se 0.267682 13 Cd -0.436757 14 Se 0.232308 15 Se 0.085607 16 Cd 0.635486 17 Cd -0.473189 18 Se 0.187169 19 Se -0.056450 20 Cd -0.564822 21 Cd -0.453219 22 Se 0.117813 23 Cd -0.453470 24 Se -0.100306 25 Cd -0.449708 26 Se 0.098760 27 Cd -0.584399 28 Se 0.164192 29 Cd -0.251860 30 Cd -0.363062 31 Se 0.190667 32 Se 0.342893 33 Cd -0.623772 34 Cd 2.532215 35 Se 0.390656 36 Se 0.420961 37 Cd -0.379440 38 Se 0.305832 39 Cd -0.410238 40 Se 0.173335 41 Se 0.136863 42 Cd -0.240512 43 Cd -0.148374 44 Se 0.185949 45 Se 0.075225 46 Cd -0.431818 47 Cd -0.424000 48 Se 0.069883 49 Cd -0.142493 50 Se 0.070952 51 Cd -0.423163 52 Se 0.106081 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd -0.493277 2 Se 0.160932 3 Cd -0.564211 4 Cd 0.789246 5 Se -0.062311 6 Se 0.208007 7 Cd -0.515160 8 Cd -0.088997 9 Se 0.163945 10 Se 0.387328 11 Cd 0.635021 12 Se 0.267682 13 Cd -0.436757 14 Se 0.232308 15 Se 0.085607 16 Cd 0.635486 17 Cd -0.473189 18 Se 0.187169 19 Se -0.056450 20 Cd -0.564822 21 Cd -0.453219 22 Se 0.117813 23 Cd -0.453470 24 Se -0.100306 25 Cd -0.449708 26 Se 0.098760 27 Cd -0.584399 28 Se 0.164192 29 Cd -0.251860 30 Cd -0.363062 31 Se 0.190667 32 Se 0.342893 33 Cd -0.623772 34 Cd 2.532215 35 Se 0.390656 36 Se 0.420961 37 Cd -0.379440 38 Se 0.305832 39 Cd -0.410238 40 Se 0.173335 41 Se 0.136863 42 Cd -0.240512 43 Cd -0.148374 44 Se 0.185949 45 Se 0.075225 46 Cd -0.431818 47 Cd -0.424000 48 Se 0.069883 49 Cd -0.142493 50 Se 0.070952 51 Cd -0.423163 52 Se 0.106081 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 31399.3234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -30.2498 Y= 1.4236 Z= -0.6584 Tot= 30.2905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -862.0752 YY= -831.5526 ZZ= -836.4463 XY= 8.6802 XZ= -2.0243 YZ= -0.3923 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7171 YY= 11.8054 ZZ= 6.9117 XY= 8.6802 XZ= -2.0243 YZ= -0.3923 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -878.1927 YYY= -8.0347 ZZZ= -20.3867 XYY= -214.2896 XXY= -20.9226 XXZ= -15.0967 XZZ= -252.0942 YZZ= 57.6934 YYZ= 10.1562 XYZ= 4.9305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45387.4218 YYYY= -23875.6734 ZZZZ= -23893.9754 XXXY= 223.4669 XXXZ= -95.1757 YYYX= -563.3395 YYYZ= -62.5819 ZZZX= -457.3344 ZZZY= 28.8790 XXYY= -11719.8251 XXZZ= -11492.9718 YYZZ= -8009.2719 XXYZ= 42.0254 YYXZ= 434.0874 ZZXY= 825.2673 N-N= 1.176700082050D+04 E-N=-2.723229592664D+04 KE= 1.165234208130D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33322 LenP2D= 74877. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.142094025 -0.270941542 -0.143359745 2 34 -0.175635663 -0.326411627 0.123613402 3 48 0.187015369 -0.278683125 -0.132878913 4 48 0.053371983 -0.002337107 -0.040218302 5 34 0.178943752 -0.305794286 -0.233044046 6 34 -0.022545687 -0.027393096 -0.348163046 7 48 0.354105234 -0.132248939 -0.110504904 8 48 0.004259449 0.001059627 -0.069665394 9 34 0.382040578 -0.049025508 0.130020716 10 34 -0.010390740 -0.005574851 0.023701242 11 48 0.009208786 0.029571334 0.006242154 12 34 -0.011173680 0.114272555 -0.401226208 13 48 0.302798185 0.004018089 -0.064744810 14 34 -0.040228879 -0.016172715 -0.366625382 15 34 0.363889717 0.034251692 0.065410802 16 48 0.036466489 0.072338855 -0.037739259 17 48 0.140026240 0.236929991 -0.084025416 18 34 -0.194800698 0.306335211 0.256220541 19 34 0.191846362 0.304100614 -0.219753302 20 48 -0.100387205 0.286624577 -0.272359296 21 48 -0.156812616 0.247822465 -0.124178563 22 34 -0.200487595 0.314974082 0.097765776 23 48 -0.302340872 0.004472720 -0.133687375 24 34 -0.336162420 -0.019416142 -0.223748528 25 48 -0.181476172 -0.227631143 -0.077474688 26 34 -0.258941283 -0.304187507 0.054879323 27 48 -0.182629852 -0.374820407 -0.147644670 28 34 -0.163560273 -0.322654324 0.188370705 29 48 0.156446099 -0.281262006 0.209504256 30 48 -0.061885457 -0.175767491 0.277778613 31 34 0.268670969 -0.325436592 0.110897843 32 34 -0.094621375 0.073839983 0.029139726 33 48 0.353798705 -0.095303012 -0.581237340 34 48 -0.038332610 0.019609766 -0.031948822 35 34 0.327109179 0.039391641 0.651589208 36 34 0.088816592 0.156666411 0.070179875 37 48 0.051192406 -0.065665952 0.348446275 38 34 0.010882761 0.103171186 -0.022620235 39 48 0.272085362 0.074276668 -0.132363525 40 34 0.038275398 0.045550968 0.042090416 41 34 0.346764680 0.039587011 0.169860837 42 48 0.025767648 0.066377098 0.301273550 43 48 0.128050752 0.241215702 0.245376988 44 34 -0.190896262 0.250215588 0.330370240 45 34 0.232386316 0.271550986 0.136826570 46 48 -0.178154354 0.250239834 -0.312116264 47 48 -0.150069723 0.296326474 -0.017083518 48 34 -0.193801566 0.288406759 0.059448381 49 48 -0.302170494 0.005357188 0.192557660 50 34 -0.345716058 -0.076559658 0.152821913 51 48 -0.218019251 -0.195746730 -0.085925728 52 34 -0.250884204 -0.299521318 0.139950267 ------------------------------------------------------------------- Cartesian Forces: Max 0.651589208 RMS 0.208834284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.317065779 RMS 0.030421679 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00526 0.00573 0.00819 0.01503 0.01585 Eigenvalues --- 0.01600 0.01755 0.01798 0.01898 0.01989 Eigenvalues --- 0.02045 0.02091 0.02146 0.02211 0.02228 Eigenvalues --- 0.02297 0.02325 0.02355 0.02367 0.02410 Eigenvalues --- 0.02454 0.02487 0.02549 0.02575 0.02687 Eigenvalues --- 0.02750 0.02818 0.02840 0.02884 0.02926 Eigenvalues --- 0.02969 0.03003 0.03068 0.03115 0.03232 Eigenvalues --- 0.03314 0.03381 0.03408 0.03496 0.03580 Eigenvalues --- 0.03664 0.03728 0.03770 0.03810 0.03913 Eigenvalues --- 0.03931 0.04074 0.04099 0.04220 0.04270 Eigenvalues --- 0.04300 0.04378 0.04559 0.04655 0.04696 Eigenvalues --- 0.04788 0.04850 0.05024 0.05168 0.05247 Eigenvalues --- 0.05414 0.05641 0.05791 0.05831 0.05932 Eigenvalues --- 0.06028 0.06115 0.06160 0.06253 0.06432 Eigenvalues --- 0.06705 0.06894 0.06921 0.07087 0.07310 Eigenvalues --- 0.07412 0.07515 0.08008 0.08363 0.08464 Eigenvalues --- 0.08969 0.09124 0.09820 0.09951 0.10104 Eigenvalues --- 0.10563 0.10908 0.11338 0.11668 0.12059 Eigenvalues --- 0.12404 0.12895 0.12964 0.13286 0.13453 Eigenvalues --- 0.13784 0.13921 0.14050 0.14438 0.14792 Eigenvalues --- 0.14807 0.15153 0.15321 0.15483 0.15675 Eigenvalues --- 0.16126 0.16260 0.16436 0.16682 0.16828 Eigenvalues --- 0.17289 0.17389 0.17676 0.17743 0.18287 Eigenvalues --- 0.18497 0.18581 0.18751 0.18979 0.19244 Eigenvalues --- 0.19273 0.19343 0.19667 0.19844 0.20025 Eigenvalues --- 0.20559 0.21035 0.21563 0.22018 0.22135 Eigenvalues --- 0.22650 0.22877 0.22925 0.23427 0.23530 Eigenvalues --- 0.24088 0.24269 0.24343 0.24605 0.25463 Eigenvalues --- 0.25700 0.26801 0.27084 0.27819 0.29620 Eigenvalues --- 0.31863 0.32133 0.33523 0.34615 0.63115 RFO step: Lambda=-1.79827904D+00 EMin= 5.25871906D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.00448852 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 0.11454 0.00000 0.01956 0.01958 3.79903 R2 6.11528 0.14462 0.00000 0.02470 0.02469 6.13997 R3 6.11528 0.14926 0.00000 0.02546 0.02545 6.14073 R4 3.77945 0.17294 0.00000 0.02848 0.02854 3.80799 R5 3.77945 0.10718 0.00000 0.01837 0.01840 3.79785 R6 6.19189 0.15904 0.00000 0.02664 0.02661 6.21850 R7 6.19189 0.15838 0.00000 0.02686 0.02685 6.21874 R8 6.19189 0.15205 0.00000 0.02606 0.02605 6.21794 R9 3.77945 0.10698 0.00000 0.01816 0.01817 3.79763 R10 3.77945 0.11592 0.00000 0.01979 0.01981 3.79926 R11 5.66918 0.10017 0.00000 0.01708 0.01706 5.68624 R12 6.22581 0.16718 0.00000 0.02838 0.02837 6.25417 R13 6.04470 0.13773 0.00000 0.02384 0.02382 6.06852 R14 3.77945 0.09760 0.00000 0.01711 0.01713 3.79658 R15 6.16004 0.16026 0.00000 0.02755 0.02754 6.18758 R16 5.88290 0.15721 0.00000 0.02629 0.02628 5.90919 R17 3.77945 0.11475 0.00000 0.01941 0.01943 3.79888 R18 6.11528 0.13867 0.00000 0.02425 0.02423 6.13952 R19 6.13913 0.16840 0.00000 0.02865 0.02864 6.16777 R20 3.80006 0.09137 0.00000 0.01568 0.01567 3.81574 R21 6.19130 0.15640 0.00000 0.02672 0.02670 6.21800 R22 6.23352 0.15334 0.00000 0.02621 0.02620 6.25971 R23 6.23275 0.15254 0.00000 0.02598 0.02597 6.25871 R24 6.04743 0.14245 0.00000 0.02432 0.02431 6.07174 R25 3.70422 0.15854 0.00000 0.02611 0.02614 3.73036 R26 5.70668 0.12976 0.00000 0.02224 0.02223 5.72891 R27 3.77945 0.10840 0.00000 0.01817 0.01817 3.79763 R28 6.07628 0.14509 0.00000 0.02470 0.02469 6.10096 R29 6.26662 0.13551 0.00000 0.02314 0.02313 6.28975 R30 3.77945 0.15581 0.00000 0.02613 0.02620 3.80565 R31 3.77945 0.14268 0.00000 0.02378 0.02381 3.80326 R32 3.77945 0.10777 0.00000 0.01841 0.01845 3.79790 R33 6.06131 0.16477 0.00000 0.02767 0.02765 6.08896 R34 3.74380 0.09366 0.00000 0.01639 0.01641 3.76021 R35 6.17519 0.15675 0.00000 0.02674 0.02673 6.20192 R36 3.59953 0.14426 0.00000 0.02393 0.02398 3.62351 R37 6.05151 0.15979 0.00000 0.02732 0.02732 6.07883 R38 3.77945 0.11854 0.00000 0.01994 0.01994 3.79939 R39 6.19189 0.16936 0.00000 0.02888 0.02887 6.22076 R40 3.77945 0.13827 0.00000 0.02317 0.02321 3.80266 R41 6.15382 0.14765 0.00000 0.02514 0.02512 6.17894 R42 3.77945 0.13402 0.00000 0.02241 0.02245 3.80190 R43 6.15382 0.16691 0.00000 0.02845 0.02844 6.18227 R44 6.14094 0.15108 0.00000 0.02562 0.02560 6.16654 R45 6.22949 0.14782 0.00000 0.02515 0.02512 6.25461 R46 6.24228 0.15130 0.00000 0.02562 0.02561 6.26788 R47 3.70342 0.14363 0.00000 0.02396 0.02399 3.72741 R48 3.77945 0.09527 0.00000 0.01631 0.01630 3.79575 R49 3.77945 0.09051 0.00000 0.01555 0.01554 3.79499 R50 6.12872 0.14545 0.00000 0.02483 0.02482 6.15354 R51 3.77945 0.14095 0.00000 0.02357 0.02359 3.80304 R52 6.17081 0.15437 0.00000 0.02632 0.02631 6.19712 R53 6.19189 0.14807 0.00000 0.02529 0.02528 6.21717 R54 5.92256 0.12641 0.00000 0.02231 0.02230 5.94486 R55 6.08917 0.15108 0.00000 0.02555 0.02554 6.11471 R56 3.77945 0.08266 0.00000 0.01410 0.01410 3.79355 R57 6.19189 0.13528 0.00000 0.02313 0.02313 6.21502 R58 3.77945 0.09159 0.00000 0.01610 0.01613 3.79559 R59 3.89988 0.08408 0.00000 0.01466 0.01467 3.91455 R60 6.36147 0.14363 0.00000 0.02453 0.02452 6.38599 R61 3.77945 0.16954 0.00000 0.02792 0.02798 3.80743 R62 6.22949 0.15468 0.00000 0.02585 0.02581 6.25530 R63 3.69596 0.11645 0.00000 0.01985 0.01988 3.71584 R64 3.77945 0.09794 0.00000 0.01692 0.01695 3.79640 R65 3.77945 0.10316 0.00000 0.01771 0.01774 3.79719 R66 6.00247 0.14073 0.00000 0.02421 0.02420 6.02668 R67 3.90295 0.10060 0.00000 0.01751 0.01752 3.92047 R68 6.05789 0.16007 0.00000 0.02704 0.02703 6.08492 R69 6.11924 0.15063 0.00000 0.02566 0.02565 6.14489 R70 3.77945 0.14013 0.00000 0.02341 0.02344 3.80289 R71 6.19189 0.15887 0.00000 0.02693 0.02692 6.21881 R72 6.13708 0.14362 0.00000 0.02451 0.02450 6.16158 R73 3.77945 0.09089 0.00000 0.01552 0.01552 3.79497 R74 6.28149 0.11687 0.00000 0.02054 0.02053 6.30201 R75 6.15382 0.13609 0.00000 0.02336 0.02336 6.17718 R76 3.77945 0.09691 0.00000 0.01687 0.01689 3.79634 R77 6.21325 0.15533 0.00000 0.02637 0.02636 6.23961 R78 6.09543 0.14900 0.00000 0.02536 0.02536 6.12079 R79 3.77945 0.11055 0.00000 0.01882 0.01884 3.79829 R80 6.07628 0.14559 0.00000 0.02493 0.02492 6.10120 R81 3.58274 0.14123 0.00000 0.02341 0.02345 3.60619 R82 3.77945 0.16386 0.00000 0.02727 0.02733 3.80679 R83 6.13591 0.14556 0.00000 0.02509 0.02508 6.16098 R84 3.81057 0.09713 0.00000 0.01673 0.01675 3.82732 R85 6.18624 0.14557 0.00000 0.02474 0.02472 6.21097 R86 3.77945 0.17078 0.00000 0.02814 0.02819 3.80765 R87 6.22086 0.14888 0.00000 0.02496 0.02493 6.24579 R88 3.77945 0.10703 0.00000 0.01831 0.01833 3.79779 R89 6.17560 0.13430 0.00000 0.02301 0.02299 6.19860 R90 3.77945 0.09199 0.00000 0.01614 0.01617 3.79562 R91 6.00088 0.15395 0.00000 0.02616 0.02616 6.02703 R92 3.77945 0.11923 0.00000 0.02016 0.02019 3.79964 R93 6.14852 0.14465 0.00000 0.02468 0.02467 6.17319 R94 3.82637 0.15252 0.00000 0.02554 0.02559 3.85196 R95 3.89444 0.07722 0.00000 0.01355 0.01356 3.90800 R96 3.77945 0.13034 0.00000 0.02147 0.02150 3.80095 R97 6.11528 0.14207 0.00000 0.02356 0.02355 6.13883 R98 6.11528 0.14689 0.00000 0.02472 0.02471 6.13999 R99 3.66617 0.14942 0.00000 0.02466 0.02469 3.69086 R100 3.64772 0.08447 0.00000 0.01459 0.01458 3.66229 R101 6.20071 0.16753 0.00000 0.02854 0.02852 6.22923 R102 6.16865 0.15970 0.00000 0.02728 0.02727 6.19592 R103 6.20831 0.14259 0.00000 0.02452 0.02450 6.23281 R104 3.77945 0.08617 0.00000 0.01503 0.01505 3.79451 R105 3.77945 0.11688 0.00000 0.01996 0.01999 3.79944 R106 6.22581 0.14488 0.00000 0.02507 0.02506 6.25087 R107 5.67092 0.11394 0.00000 0.01823 0.01820 5.68912 R108 5.67742 0.17083 0.00000 0.02746 0.02744 5.70486 R109 3.77945 0.07796 0.00000 0.01478 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-0.00404 -1.29034 D1864 0.62227 0.01746 0.00000 0.00277 0.00276 0.62503 D1865 -0.03490 0.00084 0.00000 0.00012 0.00012 -0.03478 D1866 0.92726 0.00166 0.00000 0.00026 0.00026 0.92751 D1867 -0.34974 -0.02214 0.00000 -0.00370 -0.00370 -0.35344 D1868 1.55883 0.01971 0.00000 0.00311 0.00311 1.56194 D1869 -1.60152 -0.01458 0.00000 -0.00236 -0.00235 -1.60387 D1870 -0.63936 -0.01375 0.00000 -0.00222 -0.00221 -0.64158 D1871 -1.91636 -0.03756 0.00000 -0.00617 -0.00617 -1.92253 D1872 -0.00779 0.00430 0.00000 0.00064 0.00063 -0.00715 D1873 0.94431 0.00038 0.00000 0.00011 0.00011 0.94443 D1874 0.22058 -0.01181 0.00000 -0.00193 -0.00193 0.21865 D1875 -0.00146 -0.00363 0.00000 -0.00056 -0.00056 -0.00202 D1876 -1.56632 -0.02723 0.00000 -0.00443 -0.00442 -1.57074 D1877 1.55471 0.01305 0.00000 0.00218 0.00217 1.55688 D1878 0.83098 0.00086 0.00000 0.00013 0.00013 0.83110 D1879 0.60893 0.00903 0.00000 0.00150 0.00150 0.61043 D1880 -0.95593 -0.01456 0.00000 -0.00237 -0.00235 -0.95828 D1881 0.52359 0.00052 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-0.00440 -1.55568 D1899 -1.56453 0.00117 0.00000 0.00022 0.00022 -1.56431 D1900 -1.59560 0.00063 0.00000 0.00014 0.00014 -1.59547 D1901 -0.99111 0.00178 0.00000 0.00032 0.00032 -0.99079 D1902 -2.07447 -0.00225 0.00000 -0.00030 -0.00029 -2.07477 D1903 -0.62488 0.00204 0.00000 0.00035 0.00035 -0.62452 D1904 -3.11857 -0.02581 0.00000 -0.00425 -0.00425 -3.12282 D1905 -3.13182 0.00208 0.00000 0.00037 0.00037 -3.13145 D1906 -1.59094 -0.01878 0.00000 -0.00308 -0.00308 -1.59402 D1907 -0.98645 -0.01763 0.00000 -0.00290 -0.00290 -0.98935 D1908 -2.06981 -0.02166 0.00000 -0.00352 -0.00351 -2.07332 D1909 -0.62021 -0.01737 0.00000 -0.00287 -0.00287 -0.62308 D1910 -3.11390 -0.04522 0.00000 -0.00747 -0.00747 -3.12137 D1911 -3.12715 -0.01733 0.00000 -0.00285 -0.00285 -3.13000 D1912 -0.47781 0.00035 0.00000 0.00005 0.00004 -0.47776 D1913 0.12669 0.00149 0.00000 0.00023 0.00022 0.12691 D1914 -0.95668 -0.00254 0.00000 -0.00039 -0.00039 -0.95707 D1915 0.49292 0.00176 0.00000 0.00026 0.00026 0.49318 D1916 -2.00077 -0.02609 0.00000 -0.00434 -0.00435 -2.00511 D1917 -2.01402 0.00180 0.00000 0.00028 0.00028 -2.01375 D1918 0.23243 0.01693 0.00000 0.00284 0.00285 0.23527 D1919 0.83692 0.01807 0.00000 0.00303 0.00303 0.83995 D1920 -0.24644 0.01404 0.00000 0.00241 0.00242 -0.24403 D1921 1.20316 0.01834 0.00000 0.00306 0.00306 1.20622 D1922 -1.29053 -0.00951 0.00000 -0.00155 -0.00154 -1.29208 D1923 -1.30379 0.01838 0.00000 0.00308 0.00308 -1.30071 D1924 -0.93652 -0.00224 0.00000 -0.00037 -0.00036 -0.93688 D1925 0.36941 0.00203 0.00000 0.00025 0.00025 0.36966 D1926 -0.58693 0.00294 0.00000 0.00045 0.00046 -0.58647 D1927 0.01427 0.00071 0.00000 0.00011 0.00011 0.01438 D1928 1.58034 -0.00306 0.00000 -0.00051 -0.00051 1.57983 D1929 1.56734 0.02954 0.00000 0.00483 0.00483 1.57217 D1930 -0.44207 -0.00275 0.00000 -0.00033 -0.00033 -0.44240 D1931 0.86385 0.00152 0.00000 0.00028 0.00029 0.86414 D1932 -0.09248 0.00242 0.00000 0.00049 0.00049 -0.09199 D1933 0.50872 0.00019 0.00000 0.00014 0.00014 0.50886 D1934 2.07479 -0.00357 0.00000 -0.00048 -0.00048 2.07431 D1935 2.06179 0.02902 0.00000 0.00486 0.00486 2.06665 D1936 -1.17284 -0.02026 0.00000 -0.00338 -0.00338 -1.17622 D1937 0.13309 -0.01599 0.00000 -0.00276 -0.00276 0.13032 D1938 -0.82325 -0.01509 0.00000 -0.00256 -0.00256 -0.82581 D1939 -0.22205 -0.01732 0.00000 -0.00291 -0.00291 -0.22496 D1940 1.34402 -0.02108 0.00000 -0.00353 -0.00353 1.34050 D1941 1.33102 0.01151 0.00000 0.00182 0.00181 1.33283 D1942 0.63634 -0.00230 0.00000 -0.00038 -0.00038 0.63595 D1943 1.94226 0.00197 0.00000 0.00023 0.00023 1.94249 D1944 0.98593 0.00287 0.00000 0.00044 0.00044 0.98637 D1945 1.58713 0.00064 0.00000 0.00009 0.00009 1.58721 D1946 -3.12998 -0.00312 0.00000 -0.00053 -0.00053 -3.13052 D1947 3.14020 0.02947 0.00000 0.00481 0.00481 -3.13818 D1948 0.61235 0.02028 0.00000 0.00329 0.00329 0.61564 D1949 1.91827 0.02455 0.00000 0.00391 0.00390 1.92218 D1950 0.96194 0.02545 0.00000 0.00411 0.00411 0.96605 D1951 1.56314 0.02322 0.00000 0.00376 0.00376 1.56690 D1952 3.12921 0.01946 0.00000 0.00314 0.00314 3.13235 D1953 3.11621 0.05205 0.00000 0.00849 0.00848 3.12469 D1954 0.98884 0.03543 0.00000 0.00496 0.00496 0.99380 D1955 1.64068 0.01546 0.00000 0.00263 0.00264 1.64332 D1956 0.99037 0.02176 0.00000 0.00265 0.00264 0.99302 D1957 1.64222 0.00179 0.00000 0.00032 0.00032 1.64254 D1958 -0.17057 0.01891 0.00000 0.00229 0.00228 -0.16829 D1959 0.48127 -0.00106 0.00000 -0.00004 -0.00004 0.48123 D1960 -0.89882 0.01486 0.00000 0.00157 0.00157 -0.89725 D1961 -0.24698 -0.00510 0.00000 -0.00075 -0.00075 -0.24773 D1962 -0.61904 0.02116 0.00000 0.00252 0.00251 -0.61653 D1963 0.03280 0.00120 0.00000 0.00019 0.00019 0.03300 D1964 -1.56355 0.02063 0.00000 0.00249 0.00248 -1.56107 D1965 -0.91170 0.00066 0.00000 0.00016 0.00016 -0.91154 D1966 -0.99460 -0.01269 0.00000 -0.00216 -0.00216 -0.99676 D1967 -1.59633 -0.00986 0.00000 -0.00164 -0.00164 -1.59797 D1968 -0.60787 -0.00807 0.00000 -0.00145 -0.00146 -0.60933 D1969 0.71987 -0.01260 0.00000 -0.00214 -0.00215 0.71773 D1970 1.11895 -0.00003 0.00000 0.00009 0.00008 1.11904 D1971 0.19376 -0.00037 0.00000 -0.00008 -0.00007 0.19369 D1972 -0.40796 0.00246 0.00000 0.00044 0.00044 -0.40752 D1973 0.58049 0.00425 0.00000 0.00063 0.00063 0.58112 D1974 1.90824 -0.00028 0.00000 -0.00006 -0.00006 1.90818 D1975 2.30732 0.01229 0.00000 0.00217 0.00217 2.30949 D1976 -1.01667 -0.00353 0.00000 -0.00055 -0.00055 -1.01721 D1977 -1.61839 -0.00070 0.00000 -0.00003 -0.00003 -1.61842 D1978 -0.62993 0.00109 0.00000 0.00015 0.00015 -0.62978 D1979 0.69781 -0.00344 0.00000 -0.00053 -0.00053 0.69728 D1980 1.09689 0.00913 0.00000 0.00170 0.00170 1.09859 D1981 0.83740 0.00481 0.00000 0.00088 0.00086 0.83826 D1982 0.23567 0.00765 0.00000 0.00140 0.00138 0.23705 D1983 1.22413 0.00943 0.00000 0.00158 0.00156 1.22569 D1984 2.55187 0.00491 0.00000 0.00089 0.00088 2.55275 D1985 2.95095 0.01747 0.00000 0.00313 0.00311 2.95406 D1986 0.56699 -0.00634 0.00000 -0.00092 -0.00092 0.56608 D1987 -0.03473 -0.00351 0.00000 -0.00040 -0.00040 -0.03513 D1988 0.95373 -0.00172 0.00000 -0.00022 -0.00022 0.95351 D1989 2.28147 -0.00625 0.00000 -0.00090 -0.00090 2.28057 D1990 2.68055 0.00632 0.00000 0.00133 0.00133 2.68188 D1991 3.13890 0.00314 0.00000 0.00053 0.00051 3.13941 D1992 -2.04157 0.02350 0.00000 0.00378 0.00374 -2.03783 D1993 3.08965 -0.00179 0.00000 -0.00029 -0.00029 3.08935 D1994 1.97853 -0.01121 0.00000 -0.00181 -0.00181 1.97672 D1995 -2.08798 0.00952 0.00000 0.00151 0.00151 -2.08647 D1996 0.62843 0.00888 0.00000 0.00144 0.00144 0.62986 D1997 -3.13688 0.00984 0.00000 0.00185 0.00185 -3.13503 D1998 2.56144 0.00965 0.00000 0.00138 0.00138 2.56282 D1999 1.28935 0.01069 0.00000 0.00161 0.00161 1.29096 D2000 1.58623 0.01007 0.00000 0.00146 0.00146 1.58769 D2001 -0.04921 0.00175 0.00000 0.00022 0.00022 -0.04899 D2002 2.46866 0.00270 0.00000 0.00064 0.00063 2.46930 D2003 1.88381 0.00251 0.00000 0.00016 0.00016 1.88397 D2004 0.61172 0.00355 0.00000 0.00039 0.00039 0.61210 D2005 0.90859 0.00293 0.00000 0.00024 0.00024 0.90883 D2006 -2.52871 -0.00797 0.00000 -0.00138 -0.00138 -2.53009 D2007 -0.01084 -0.00702 0.00000 -0.00096 -0.00096 -0.01180 D2008 -0.59570 -0.00720 0.00000 -0.00144 -0.00143 -0.59713 D2009 -1.86779 -0.00616 0.00000 -0.00121 -0.00121 -1.86899 D2010 -1.57091 -0.00679 0.00000 -0.00135 -0.00135 -1.57227 D2011 -1.89840 0.00249 0.00000 0.00043 0.00043 -1.89797 D2012 0.61947 0.00345 0.00000 0.00085 0.00084 0.62032 D2013 0.03461 0.00326 0.00000 0.00037 0.00037 0.03499 D2014 -1.23748 0.00430 0.00000 0.00060 0.00060 -1.23688 D2015 -0.94060 0.00368 0.00000 0.00045 0.00045 -0.94015 D2016 -0.75857 -0.00464 0.00000 -0.00076 -0.00076 -0.75934 D2017 1.75930 -0.00369 0.00000 -0.00035 -0.00035 1.75895 D2018 1.17444 -0.00387 0.00000 -0.00082 -0.00082 1.17362 D2019 -0.09765 -0.00283 0.00000 -0.00059 -0.00059 -0.09824 D2020 0.19923 -0.00346 0.00000 -0.00074 -0.00074 0.19849 D2021 -1.10085 0.00595 0.00000 0.00088 0.00087 -1.09998 D2022 1.41702 0.00690 0.00000 0.00129 0.00129 1.41831 D2023 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-0.01083 0.00000 -0.00177 -0.00177 -2.53567 D2906 -1.71095 -0.01037 0.00000 -0.00169 -0.00169 -1.71263 D2907 -0.71475 -0.01057 0.00000 -0.00179 -0.00179 -0.71654 D2908 -1.94019 -0.00430 0.00000 -0.00074 -0.00074 -1.94093 D2909 -0.00881 0.00229 0.00000 0.00032 0.00032 -0.00849 D2910 -0.42655 -0.00157 0.00000 -0.00020 -0.00020 -0.42675 D2911 -1.53347 -0.00252 0.00000 -0.00036 -0.00036 -1.53383 D2912 0.90356 -0.00233 0.00000 -0.00033 -0.00033 0.90323 D2913 0.21466 0.00211 0.00000 0.00037 0.00037 0.21503 D2914 -0.00720 -0.00173 0.00000 -0.00025 -0.00025 -0.00745 D2915 -1.53724 -0.01698 0.00000 -0.00281 -0.00281 -1.54005 D2916 0.18336 0.01192 0.00000 0.00199 0.00199 0.18535 D2917 -0.92356 0.01097 0.00000 0.00183 0.00183 -0.92173 D2918 1.51347 0.01117 0.00000 0.00186 0.00186 1.51533 D2919 0.82458 0.01560 0.00000 0.00256 0.00256 0.82713 D2920 0.60271 0.01177 0.00000 0.00194 0.00194 0.60466 D2921 -0.92732 -0.00349 0.00000 -0.00062 -0.00062 -0.92795 D2922 1.85745 -0.03491 0.00000 -0.00608 -0.00606 1.85139 Item Value Threshold Converged? Maximum Force 0.317066 0.000450 NO RMS Force 0.030422 0.000300 NO Maximum Displacement 0.054016 0.001800 NO RMS Displacement 0.004490 0.001200 NO Predicted change in Energy=-5.909352D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.766549 2.961840 1.235639 2 34 0 1.758626 3.040568 1.175708 3 48 0 1.222867 3.727463 -0.635286 4 48 0 1.060323 1.178209 1.469022 5 34 0 4.473450 3.613293 -0.535389 6 34 0 4.324220 1.055501 1.542100 7 48 0 3.810081 2.410720 -2.008278 8 48 0 3.691508 -0.093586 0.015720 9 34 0 1.821646 2.453574 -2.068820 10 34 0 1.681834 -0.042442 -0.014524 11 48 0 1.039857 0.665654 -1.781169 12 34 0 4.384660 0.600967 -1.741098 13 48 0 3.688547 -0.566786 -3.219612 14 34 0 4.247782 -2.002647 0.321836 15 34 0 1.617329 -0.590527 -3.243575 16 48 0 0.976685 -1.903187 0.256319 17 48 0 0.888087 -2.428842 -2.887995 18 34 0 1.691904 -3.185352 -1.209484 19 34 0 4.229296 -2.487455 -2.940214 20 48 0 3.598576 -3.142795 -1.142775 21 48 0 3.553689 -2.674420 2.083346 22 34 0 1.529065 -2.634222 2.048028 23 48 0 0.870313 -1.423047 3.510221 24 34 0 4.197922 -1.519328 3.603421 25 48 0 3.588024 0.400865 3.293847 26 34 0 1.521312 0.458989 3.248621 27 48 0 -1.249330 3.120652 1.180805 28 34 0 -3.258245 3.200634 1.121665 29 48 0 -3.793769 3.886370 -0.688006 30 48 0 -3.955510 1.337673 1.414290 31 34 0 -0.786731 3.768498 -0.602723 32 34 0 -0.948052 1.234926 1.511143 33 48 0 -1.453832 2.562880 -2.061585 34 48 0 -1.597443 0.081663 0.000341 35 34 0 -3.209513 2.609982 -2.123656 36 34 0 -3.605453 0.168354 -0.028498 37 48 0 -4.237536 0.869908 -1.798898 38 34 0 -0.967254 0.703040 -1.779513 39 48 0 -1.678210 -0.483120 -3.233387 40 34 0 -1.030754 -1.847553 0.258243 41 34 0 -3.689698 -0.412761 -3.247905 42 48 0 -4.341659 -1.673993 0.266820 43 48 0 -4.447828 -2.232675 -2.868683 44 34 0 -3.657810 -2.984639 -1.184248 45 34 0 -1.119112 -2.473766 -2.983442 46 48 0 -1.772441 -3.113943 -1.192063 47 48 0 -1.701765 -2.564942 2.009368 48 34 0 -3.816560 -2.424002 2.058112 49 48 0 -4.449296 -1.200470 3.519879 50 34 0 -1.140117 -1.402355 3.534398 51 48 0 -1.679158 0.605278 3.270465 52 34 0 -3.751855 0.664791 3.268034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109476 0.0075798 0.0075514 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 11713.1585980265 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33286 LenP2D= 74739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1479.17685849 A.U. after 23 cycles Convg = 0.9308D-08 -V/T = 2.2703 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33286 LenP2D= 74739. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.130195003 -0.258406943 -0.137925019 2 34 -0.170472821 -0.315572964 0.120017612 3 48 0.178766641 -0.267953951 -0.129086173 4 48 0.046852932 -0.002991077 -0.041768769 5 34 0.169556012 -0.292440903 -0.220996457 6 34 -0.020766458 -0.025044474 -0.336737731 7 48 0.333990628 -0.127533111 -0.108856939 8 48 0.004255726 0.000069494 -0.066839503 9 34 0.369092825 -0.044284573 0.128423814 10 34 -0.009890629 -0.005635322 0.020411093 11 48 0.012435861 0.027901339 0.000199518 12 34 -0.010902896 0.106243559 -0.387913772 13 48 0.286822129 0.008923641 -0.063649593 14 34 -0.037270119 -0.015495840 -0.355079336 15 34 0.351270732 0.030832683 0.065580075 16 48 0.031939664 0.070055357 -0.040246615 17 48 0.134554204 0.227014446 -0.081742395 18 34 -0.189085052 0.296913309 0.243998902 19 34 0.183056167 0.289914625 -0.208764620 20 48 -0.090815296 0.272664061 -0.259349560 21 48 -0.152761961 0.231869880 -0.120747653 22 34 -0.191998296 0.305014116 0.097000820 23 48 -0.289713905 0.005734728 -0.128473044 24 34 -0.321002806 -0.017143097 -0.212477247 25 48 -0.174566257 -0.213700230 -0.076741323 26 34 -0.245866499 -0.295925547 0.056587143 27 48 -0.169677945 -0.362967642 -0.142664865 28 34 -0.160414463 -0.311972888 0.181341560 29 48 0.150590279 -0.271800483 0.198797939 30 48 -0.062167766 -0.169343481 0.265073074 31 34 0.254750926 -0.317253405 0.108491457 32 34 -0.090172798 0.072717446 0.027561316 33 48 0.340733618 -0.090415780 -0.528661835 34 48 -0.036209533 0.018171900 -0.029980292 35 34 0.321721630 0.034546227 0.597474577 36 34 0.084063909 0.147457886 0.067236918 37 48 0.049953732 -0.057427094 0.336692858 38 34 0.009392341 0.097697363 -0.019716661 39 48 0.262510292 0.074475858 -0.123421141 40 34 0.036308876 0.042279594 0.040702406 41 34 0.337129474 0.035981049 0.161470528 42 48 0.019110359 0.064242845 0.290551839 43 48 0.124414788 0.232511348 0.236223417 44 34 -0.186181160 0.246798264 0.309337543 45 34 0.223037369 0.263130456 0.133708339 46 48 -0.167239249 0.242676618 -0.292192365 47 48 -0.147296243 0.282497137 -0.019047752 48 34 -0.185734303 0.280148536 0.060278101 49 48 -0.290680652 0.006503285 0.185015097 50 34 -0.334067820 -0.070975157 0.147710047 51 48 -0.212354966 -0.188410577 -0.083637818 52 34 -0.238806218 -0.292292512 0.136832487 ------------------------------------------------------------------- Cartesian Forces: Max 0.597474577 RMS 0.199622215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.293809713 RMS 0.029215926 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.89D-01 DEPred=-5.91D-01 R= 9.96D-01 SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5290D-01 Trust test= 9.96D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00898215 RMS(Int)= 0.00006107 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79903 0.11041 0.03915 0.00000 0.03926 3.83829 R2 6.13997 0.13856 0.04937 0.00000 0.04928 6.18925 R3 6.14073 0.14321 0.05089 0.00000 0.05081 6.19154 R4 3.80799 0.16485 0.05708 0.00000 0.05742 3.86541 R5 3.79785 0.10384 0.03680 0.00000 0.03698 3.83483 R6 6.21850 0.15118 0.05321 0.00000 0.05303 6.27153 R7 6.21874 0.15170 0.05369 0.00000 0.05358 6.27232 R8 6.21794 0.14637 0.05210 0.00000 0.05203 6.26997 R9 3.79763 0.10308 0.03635 0.00000 0.03643 3.83406 R10 3.79926 0.11205 0.03962 0.00000 0.03973 3.83899 R11 5.68624 0.09577 0.03412 0.00000 0.03395 5.72019 R12 6.25417 0.16068 0.05673 0.00000 0.05667 6.31084 R13 6.06852 0.13246 0.04764 0.00000 0.04755 6.11607 R14 3.79658 0.09529 0.03426 0.00000 0.03440 3.83098 R15 6.18758 0.15467 0.05508 0.00000 0.05504 6.24262 R16 5.90919 0.15046 0.05256 0.00000 0.05249 5.96168 R17 3.79888 0.11084 0.03886 0.00000 0.03895 3.83783 R18 6.13952 0.13431 0.04847 0.00000 0.04840 6.18791 R19 6.16777 0.16198 0.05728 0.00000 0.05723 6.22500 R20 3.81574 0.08797 0.03135 0.00000 0.03128 3.84702 R21 6.21800 0.15056 0.05340 0.00000 0.05331 6.27131 R22 6.25971 0.14763 0.05239 0.00000 0.05229 6.31201 R23 6.25871 0.14670 0.05193 0.00000 0.05185 6.31057 R24 6.07174 0.13654 0.04861 0.00000 0.04853 6.12026 R25 3.73036 0.15121 0.05227 0.00000 0.05244 3.78280 R26 5.72891 0.12507 0.04447 0.00000 0.04440 5.77331 R27 3.79763 0.10414 0.03635 0.00000 0.03637 3.83399 R28 6.10096 0.13965 0.04937 0.00000 0.04931 6.15028 R29 6.28975 0.13040 0.04627 0.00000 0.04622 6.33597 R30 3.80565 0.14972 0.05239 0.00000 0.05278 3.85843 R31 3.80326 0.13710 0.04762 0.00000 0.04784 3.85110 R32 3.79790 0.10438 0.03690 0.00000 0.03711 3.83501 R33 6.08896 0.15726 0.05531 0.00000 0.05519 6.14415 R34 3.76021 0.09114 0.03282 0.00000 0.03293 3.79314 R35 6.20192 0.15035 0.05346 0.00000 0.05338 6.25531 R36 3.62351 0.13859 0.04796 0.00000 0.04825 3.67177 R37 6.07883 0.15398 0.05463 0.00000 0.05460 6.13343 R38 3.79939 0.11376 0.03988 0.00000 0.03989 3.83929 R39 6.22076 0.16302 0.05774 0.00000 0.05769 6.27845 R40 3.80266 0.13341 0.04641 0.00000 0.04666 3.84932 R41 6.17894 0.14146 0.05024 0.00000 0.05011 6.22906 R42 3.80190 0.12930 0.04490 0.00000 0.04512 3.84703 R43 6.18227 0.16073 0.05689 0.00000 0.05685 6.23912 R44 6.16654 0.14464 0.05120 0.00000 0.05106 6.21760 R45 6.25461 0.14161 0.05025 0.00000 0.05010 6.30472 R46 6.26788 0.14463 0.05121 0.00000 0.05109 6.31898 R47 3.72741 0.13761 0.04798 0.00000 0.04814 3.77554 R48 3.79575 0.09181 0.03259 0.00000 0.03254 3.82829 R49 3.79499 0.08733 0.03108 0.00000 0.03102 3.82601 R50 6.15354 0.13953 0.04964 0.00000 0.04957 6.20311 R51 3.80304 0.13524 0.04718 0.00000 0.04733 3.85037 R52 6.19712 0.14862 0.05261 0.00000 0.05251 6.24963 R53 6.21717 0.14266 0.05056 0.00000 0.05048 6.26765 R54 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-0.00379 -0.20583 D1883 -0.42271 -0.00314 -0.00104 0.00000 -0.00102 -0.42373 D1884 -1.99142 -0.02540 -0.00876 0.00000 -0.00865 -2.00007 D1885 -0.69120 -0.01848 -0.00647 0.00000 -0.00646 -0.69766 D1886 -1.41698 -0.03038 -0.01056 0.00000 -0.01056 -1.42755 D1887 -1.63765 -0.02238 -0.00782 0.00000 -0.00779 -1.64545 D1888 3.07682 -0.04464 -0.01553 0.00000 -0.01542 3.06139 D1889 -0.66829 0.00249 0.00089 0.00000 0.00089 -0.66740 D1890 -1.39407 -0.00941 -0.00320 0.00000 -0.00321 -1.39729 D1891 -1.61474 -0.00141 -0.00045 0.00000 -0.00044 -1.61519 D1892 3.09973 -0.02367 -0.00816 0.00000 -0.00808 3.09165 D1893 2.01115 -0.03707 -0.01273 0.00000 -0.01268 1.99848 D1894 -0.02833 -0.00023 -0.00002 0.00000 -0.00002 -0.02835 D1895 0.57635 0.00079 0.00034 0.00000 0.00033 0.57668 D1896 -0.50763 -0.00288 -0.00088 0.00000 -0.00087 -0.50850 D1897 0.94262 0.00109 0.00041 0.00000 0.00039 0.94301 D1898 -1.55568 -0.02563 -0.00880 0.00000 -0.00880 -1.56447 D1899 -1.56431 0.00126 0.00044 0.00000 0.00045 -1.56386 D1900 -1.59547 0.00069 0.00028 0.00000 0.00028 -1.59518 D1901 -0.99079 0.00171 0.00064 0.00000 0.00064 -0.99015 D1902 -2.07477 -0.00196 -0.00059 0.00000 -0.00056 -2.07533 D1903 -0.62452 0.00201 0.00070 0.00000 0.00070 -0.62382 D1904 -3.12282 -0.02471 -0.00850 0.00000 -0.00849 -3.13130 D1905 -3.13145 0.00218 0.00074 0.00000 0.00076 -3.13069 D1906 -1.59402 -0.01797 -0.00616 0.00000 -0.00615 -1.60017 D1907 -0.98935 -0.01695 -0.00580 0.00000 -0.00579 -0.99514 D1908 -2.07332 -0.02062 -0.00702 0.00000 -0.00700 -2.08032 D1909 -0.62308 -0.01665 -0.00573 0.00000 -0.00573 -0.62881 D1910 -3.12137 -0.04337 -0.01494 0.00000 -0.01492 -3.13629 D1911 -3.13000 -0.01648 -0.00570 0.00000 -0.00568 -3.13568 D1912 -0.47776 0.00019 0.00009 0.00000 0.00007 -0.47769 D1913 0.12691 0.00121 0.00045 0.00000 0.00043 0.12734 D1914 -0.95707 -0.00246 -0.00078 0.00000 -0.00078 -0.95784 D1915 0.49318 0.00151 0.00052 0.00000 0.00049 0.49367 D1916 -2.00511 -0.02521 -0.00869 0.00000 -0.00870 -2.01382 D1917 -2.01375 0.00168 0.00055 0.00000 0.00054 -2.01321 D1918 0.23527 0.01641 0.00569 0.00000 0.00571 0.24098 D1919 0.83995 0.01743 0.00605 0.00000 0.00606 0.84601 D1920 -0.24403 0.01376 0.00483 0.00000 0.00486 -0.23917 D1921 1.20622 0.01773 0.00612 0.00000 0.00613 1.21234 D1922 -1.29208 -0.00899 -0.00309 0.00000 -0.00306 -1.29514 D1923 -1.30071 0.01790 0.00616 0.00000 0.00618 -1.29453 D1924 -0.93688 -0.00208 -0.00072 0.00000 -0.00071 -0.93759 D1925 0.36966 0.00187 0.00051 0.00000 0.00050 0.37016 D1926 -0.58647 0.00285 0.00091 0.00000 0.00092 -0.58555 D1927 0.01438 0.00071 0.00022 0.00000 0.00022 0.01460 D1928 1.57983 -0.00298 -0.00102 0.00000 -0.00102 1.57881 D1929 1.57217 0.02817 0.00966 0.00000 0.00964 1.58181 D1930 -0.44240 -0.00220 -0.00066 0.00000 -0.00062 -0.44302 D1931 0.86414 0.00175 0.00057 0.00000 0.00059 0.86473 D1932 -0.09199 0.00274 0.00098 0.00000 0.00101 -0.09098 D1933 0.50886 0.00059 0.00029 0.00000 0.00031 0.50917 D1934 2.07431 -0.00310 -0.00095 0.00000 -0.00093 2.07338 D1935 2.06665 0.02805 0.00972 0.00000 0.00973 2.07638 D1936 -1.17622 -0.01952 -0.00676 0.00000 -0.00674 -1.18296 D1937 0.13032 -0.01557 -0.00553 0.00000 -0.00554 0.12479 D1938 -0.82581 -0.01459 -0.00512 0.00000 -0.00512 -0.83092 D1939 -0.22496 -0.01673 -0.00581 0.00000 -0.00582 -0.23077 D1940 1.34050 -0.02042 -0.00705 0.00000 -0.00706 1.33344 D1941 1.33283 0.01072 0.00362 0.00000 0.00361 1.33644 D1942 0.63595 -0.00223 -0.00077 0.00000 -0.00076 0.63519 D1943 1.94249 0.00172 0.00046 0.00000 0.00045 1.94294 D1944 0.98637 0.00270 0.00087 0.00000 0.00087 0.98723 D1945 1.58721 0.00056 0.00018 0.00000 0.00017 1.58738 D1946 -3.13052 -0.00313 -0.00106 0.00000 -0.00107 -3.13159 D1947 -3.13818 0.02802 0.00961 0.00000 0.00959 -3.12859 D1948 0.61564 0.01930 0.00658 0.00000 0.00657 0.62221 D1949 1.92218 0.02325 0.00781 0.00000 0.00778 1.92996 D1950 0.96605 0.02423 0.00822 0.00000 0.00820 0.97425 D1951 1.56690 0.02209 0.00752 0.00000 0.00750 1.57440 D1952 3.13235 0.01840 0.00628 0.00000 0.00626 3.13861 D1953 3.12469 0.04955 0.01696 0.00000 0.01692 -3.14158 D1954 0.99380 0.03262 0.00992 0.00000 0.00991 1.00371 D1955 1.64332 0.01507 0.00528 0.00000 0.00532 1.64864 D1956 0.99302 0.01933 0.00528 0.00000 0.00525 0.99826 D1957 1.64254 0.00178 0.00064 0.00000 0.00065 1.64319 D1958 -0.16829 0.01683 0.00457 0.00000 0.00455 -0.16374 D1959 0.48123 -0.00072 -0.00007 0.00000 -0.00004 0.48119 D1960 -0.89725 0.01287 0.00314 0.00000 0.00311 -0.89414 D1961 -0.24773 -0.00468 -0.00150 0.00000 -0.00148 -0.24920 D1962 -0.61653 0.01872 0.00503 0.00000 0.00499 -0.61154 D1963 0.03300 0.00117 0.00039 0.00000 0.00040 0.03339 D1964 -1.56107 0.01832 0.00496 0.00000 0.00492 -1.55615 D1965 -0.91154 0.00077 0.00032 0.00000 0.00032 -0.91122 D1966 -0.99676 -0.01239 -0.00432 0.00000 -0.00434 -1.00110 D1967 -1.59797 -0.00959 -0.00329 0.00000 -0.00333 -1.60130 D1968 -0.60933 -0.00797 -0.00292 0.00000 -0.00295 -0.61228 D1969 0.71773 -0.01233 -0.00429 0.00000 -0.00432 0.71341 D1970 1.11904 0.00009 0.00017 0.00000 0.00011 1.11915 D1971 0.19369 -0.00049 -0.00015 0.00000 -0.00014 0.19355 D1972 -0.40752 0.00231 0.00088 0.00000 0.00087 -0.40665 D1973 0.58112 0.00393 0.00125 0.00000 0.00125 0.58237 D1974 1.90818 -0.00043 -0.00012 0.00000 -0.00012 1.90806 D1975 2.30949 0.01199 0.00434 0.00000 0.00432 2.31381 D1976 -1.01721 -0.00333 -0.00109 0.00000 -0.00108 -1.01829 D1977 -1.61842 -0.00053 -0.00006 0.00000 -0.00007 -1.61849 D1978 -0.62978 0.00108 0.00031 0.00000 0.00031 -0.62947 D1979 0.69728 -0.00327 -0.00106 0.00000 -0.00106 0.69622 D1980 1.09859 0.00915 0.00340 0.00000 0.00338 1.10196 D1981 0.83826 0.00451 0.00173 0.00000 0.00165 0.83991 D1982 0.23705 0.00730 0.00276 0.00000 0.00266 0.23971 D1983 1.22569 0.00892 0.00313 0.00000 0.00304 1.22873 D1984 2.55275 0.00456 0.00176 0.00000 0.00167 2.55442 D1985 2.95406 0.01698 0.00622 0.00000 0.00610 2.96016 D1986 0.56608 -0.00591 -0.00183 0.00000 -0.00182 0.56426 D1987 -0.03513 -0.00311 -0.00080 0.00000 -0.00081 -0.03594 D1988 0.95351 -0.00149 -0.00043 0.00000 -0.00043 0.95308 D1989 2.28057 -0.00585 -0.00181 0.00000 -0.00179 2.27877 D1990 2.68188 0.00657 0.00265 0.00000 0.00264 2.68452 D1991 3.13941 0.00266 0.00101 0.00000 0.00086 3.14027 D1992 -2.03783 0.02202 0.00748 0.00000 0.00728 -2.03055 D1993 3.08935 -0.00169 -0.00058 0.00000 -0.00059 3.08877 D1994 1.97672 -0.01069 -0.00361 0.00000 -0.00361 1.97312 D1995 -2.08647 0.00915 0.00301 0.00000 0.00301 -2.08346 D1996 0.62986 0.00849 0.00288 0.00000 0.00287 0.63274 D1997 -3.13503 0.00996 0.00370 0.00000 0.00370 -3.13133 D1998 2.56282 0.00893 0.00276 0.00000 0.00278 2.56560 D1999 1.29096 0.01014 0.00321 0.00000 0.00320 1.29416 D2000 1.58769 0.00939 0.00292 0.00000 0.00292 1.59061 D2001 -0.04899 0.00156 0.00044 0.00000 0.00043 -0.04856 D2002 2.46930 0.00303 0.00127 0.00000 0.00126 2.47056 D2003 1.88397 0.00200 0.00033 0.00000 0.00034 1.88431 D2004 0.61210 0.00321 0.00078 0.00000 0.00076 0.61287 D2005 0.90883 0.00246 0.00048 0.00000 0.00048 0.90931 D2006 -2.53009 -0.00771 -0.00275 0.00000 -0.00275 -2.53284 D2007 -0.01180 -0.00624 -0.00192 0.00000 -0.00192 -0.01372 D2008 -0.59713 -0.00727 -0.00287 0.00000 -0.00285 -0.59998 D2009 -1.86899 -0.00606 -0.00242 0.00000 -0.00242 -1.87142 D2010 -1.57227 -0.00681 -0.00271 0.00000 -0.00270 -1.57497 D2011 -1.89797 0.00245 0.00086 0.00000 0.00084 -1.89713 D2012 0.62032 0.00392 0.00169 0.00000 0.00167 0.62198 D2013 0.03499 0.00289 0.00074 0.00000 0.00075 0.03573 D2014 -1.23688 0.00410 0.00119 0.00000 0.00117 -1.23571 D2015 -0.94015 0.00335 0.00090 0.00000 0.00089 -0.93926 D2016 -0.75934 -0.00447 -0.00152 0.00000 -0.00152 -0.76086 D2017 1.75895 -0.00300 -0.00070 0.00000 -0.00070 1.75826 D2018 1.17362 -0.00403 -0.00164 0.00000 -0.00162 1.17200 D2019 -0.09824 -0.00281 -0.00119 0.00000 -0.00119 -0.09944 D2020 0.19849 -0.00357 -0.00148 0.00000 -0.00148 0.19701 D2021 -1.09998 0.00556 0.00175 0.00000 0.00172 -1.09826 D2022 1.41831 0.00703 0.00257 0.00000 0.00255 1.42086 D2023 0.83298 0.00600 0.00163 0.00000 0.00163 0.83461 D2024 -0.43888 0.00721 0.00208 0.00000 0.00205 -0.43683 D2025 -0.14216 0.00646 0.00179 0.00000 0.00177 -0.14039 D2026 -0.62614 -0.00188 -0.00073 0.00000 -0.00073 -0.62687 D2027 0.32733 -0.00039 -0.00016 0.00000 -0.00017 0.32716 D2028 -3.12061 0.00209 0.00061 0.00000 0.00060 -3.12001 D2029 -2.50933 -0.00352 -0.00108 0.00000 -0.00108 -2.51041 D2030 -1.25449 0.00026 0.00002 0.00000 0.00002 -1.25447 D2031 -1.54334 0.00160 0.00043 0.00000 0.00041 -1.54293 D2032 0.89230 -0.00146 -0.00046 0.00000 -0.00046 0.89184 D2033 2.80161 -0.00257 -0.00096 0.00000 -0.00097 2.80064 D2034 1.53412 -0.00236 -0.00079 0.00000 -0.00079 1.53333 D2035 0.04122 0.00166 0.00055 0.00000 0.00055 0.04177 D2036 0.99470 0.00315 0.00111 0.00000 0.00110 0.99580 D2037 -2.45324 0.00563 0.00189 0.00000 0.00188 -2.45136 D2038 -1.84196 0.00002 0.00020 0.00000 0.00020 -1.84176 D2039 -0.58712 0.00381 0.00130 0.00000 0.00129 -0.58583 D2040 -0.87597 0.00515 0.00171 0.00000 0.00169 -0.87428 D2041 1.55967 0.00208 0.00082 0.00000 0.00082 1.56048 D2042 -2.81421 0.00097 0.00031 0.00000 0.00031 -2.81390 D2043 2.20149 0.00119 0.00049 0.00000 0.00048 2.20197 D2044 2.48158 0.00382 0.00135 0.00000 0.00135 2.48293 D2045 -2.84813 0.00531 0.00192 0.00000 0.00191 -2.84622 D2046 -0.01288 0.00779 0.00269 0.00000 0.00268 -0.01020 D2047 0.59840 0.00218 0.00100 0.00000 0.00100 0.59940 D2048 1.85323 0.00597 0.00211 0.00000 0.00210 1.85533 D2049 1.56438 0.00731 0.00251 0.00000 0.00250 1.56688 D2050 -2.28316 0.00424 0.00162 0.00000 0.00162 -2.28154 D2051 -0.37385 0.00313 0.00112 0.00000 0.00111 -0.37274 D2052 -1.64134 0.00335 0.00129 0.00000 0.00129 -1.64005 D2053 1.85070 0.00047 -0.00005 0.00000 -0.00005 1.85065 D2054 2.80418 0.00196 0.00052 0.00000 0.00050 2.80468 D2055 -0.64376 0.00444 0.00130 0.00000 0.00128 -0.64248 D2056 -0.03248 -0.00116 -0.00040 0.00000 -0.00040 -0.03288 D2057 1.22236 0.00262 0.00071 0.00000 0.00069 1.22305 D2058 0.93351 0.00396 0.00112 0.00000 0.00109 0.93460 D2059 -2.91403 0.00089 0.00022 0.00000 0.00021 -2.91382 D2060 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-0.00322 0.00000 -0.00322 0.63817 D2871 2.08073 -0.04036 -0.01403 0.00000 -0.01390 2.06683 D2872 0.37539 0.00698 0.00225 0.00000 0.00224 0.37763 D2873 -0.18751 -0.00898 -0.00305 0.00000 -0.00306 -0.19056 D2874 1.50047 0.00346 0.00108 0.00000 0.00106 1.50153 D2875 0.93757 -0.01250 -0.00422 0.00000 -0.00423 0.93333 D2876 -0.03519 0.00170 0.00049 0.00000 0.00049 -0.03470 D2877 -0.59808 -0.01426 -0.00481 0.00000 -0.00481 -0.60289 D2878 -0.27271 0.00176 0.00049 0.00000 0.00049 -0.27222 D2879 -0.83561 -0.01420 -0.00481 0.00000 -0.00481 -0.84041 D2880 -1.03466 0.00555 0.00174 0.00000 0.00175 -1.03292 D2881 -1.59756 -0.01041 -0.00356 0.00000 -0.00355 -1.60111 D2882 1.53345 0.01296 0.00447 0.00000 0.00446 1.53791 D2883 0.97055 -0.00300 -0.00083 0.00000 -0.00083 0.96972 D2884 -1.99928 0.02894 0.01019 0.00000 0.01011 -1.98917 D2885 -0.00764 0.00173 0.00060 0.00000 0.00060 -0.00704 D2886 0.81540 0.00213 0.00077 0.00000 0.00076 0.81617 D2887 1.81150 0.00188 0.00057 0.00000 0.00056 1.81206 D2888 0.58711 0.00794 0.00266 0.00000 0.00265 0.58976 D2889 2.51955 0.01410 0.00479 0.00000 0.00477 2.52432 D2890 -0.62739 -0.00058 -0.00015 0.00000 -0.00015 -0.62754 D2891 0.19565 -0.00018 0.00002 0.00000 0.00001 0.19567 D2892 1.19175 -0.00043 -0.00018 0.00000 -0.00019 1.19156 D2893 -0.03264 0.00563 0.00191 0.00000 0.00190 -0.03074 D2894 1.89980 0.01179 0.00404 0.00000 0.00402 1.90382 D2895 -1.90327 0.00120 0.00044 0.00000 0.00044 -1.90283 D2896 -1.08023 0.00161 0.00061 0.00000 0.00061 -1.07962 D2897 -0.08413 0.00135 0.00041 0.00000 0.00041 -0.08372 D2898 -1.30852 0.00742 0.00251 0.00000 0.00250 -1.30603 D2899 0.62392 0.01358 0.00463 0.00000 0.00462 0.62853 D2900 -0.98954 0.00485 0.00163 0.00000 0.00162 -0.98792 D2901 -0.16650 0.00526 0.00180 0.00000 0.00179 -0.16471 D2902 0.82960 0.00500 0.00160 0.00000 0.00159 0.83119 D2903 -0.39479 0.01106 0.00369 0.00000 0.00368 -0.39112 D2904 1.53765 0.01722 0.00582 0.00000 0.00579 1.54344 D2905 -2.53567 -0.01037 -0.00354 0.00000 -0.00354 -2.53922 D2906 -1.71263 -0.00996 -0.00337 0.00000 -0.00338 -1.71601 D2907 -0.71654 -0.01022 -0.00357 0.00000 -0.00358 -0.72011 D2908 -1.94093 -0.00416 -0.00148 0.00000 -0.00149 -1.94242 D2909 -0.00849 0.00200 0.00064 0.00000 0.00063 -0.00785 D2910 -0.42675 -0.00139 -0.00040 0.00000 -0.00039 -0.42714 D2911 -1.53383 -0.00221 -0.00071 0.00000 -0.00070 -1.53453 D2912 0.90323 -0.00216 -0.00066 0.00000 -0.00067 0.90256 D2913 0.21503 0.00205 0.00074 0.00000 0.00073 0.21577 D2914 -0.00745 -0.00156 -0.00049 0.00000 -0.00049 -0.00794 D2915 -1.54005 -0.01629 -0.00562 0.00000 -0.00563 -1.54568 D2916 0.18535 0.01149 0.00398 0.00000 0.00397 0.18933 D2917 -0.92173 0.01067 0.00366 0.00000 0.00367 -0.91806 D2918 1.51533 0.01072 0.00371 0.00000 0.00370 1.51903 D2919 0.82713 0.01493 0.00512 0.00000 0.00510 0.83224 D2920 0.60466 0.01132 0.00388 0.00000 0.00388 0.60853 D2921 -0.92795 -0.00341 -0.00124 0.00000 -0.00126 -0.92921 D2922 1.85139 -0.03390 -0.01212 0.00000 -0.01199 1.83940 Item Value Threshold Converged? Maximum Force 0.293810 0.000450 NO RMS Force 0.029216 0.000300 NO Maximum Displacement 0.108330 0.001800 NO RMS Displacement 0.008987 0.001200 NO Predicted change in Energy=-1.107033D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.793935 2.964909 1.301441 2 34 0 1.765313 3.050632 1.248072 3 48 0 1.231170 3.772213 -0.571385 4 48 0 1.066874 1.160046 1.502790 5 34 0 4.518629 3.673328 -0.475348 6 34 0 4.373199 1.039805 1.578042 7 48 0 3.838939 2.472416 -1.980253 8 48 0 3.724330 -0.093375 0.013443 9 34 0 1.833514 2.522413 -2.049560 10 34 0 1.693527 -0.042084 -0.015919 11 48 0 1.046922 0.705075 -1.784446 12 34 0 4.436179 0.637931 -1.749427 13 48 0 3.717766 -0.509355 -3.256474 14 34 0 4.299395 -2.026709 0.288822 15 34 0 1.631163 -0.532974 -3.293557 16 48 0 0.984282 -1.923507 0.221536 17 48 0 0.897212 -2.393648 -2.957476 18 34 0 1.699678 -3.196458 -1.278251 19 34 0 4.276422 -2.462663 -3.026536 20 48 0 3.631094 -3.145542 -1.211743 21 48 0 3.583604 -2.733231 2.048717 22 34 0 1.540893 -2.704729 2.018871 23 48 0 0.879202 -1.500593 3.512124 24 34 0 4.242043 -1.603154 3.620693 25 48 0 3.615265 0.343039 3.326906 26 34 0 1.533958 0.404278 3.296595 27 48 0 -1.260821 3.122712 1.250920 28 34 0 -3.292436 3.212185 1.199991 29 48 0 -3.825827 3.930190 -0.615605 30 48 0 -3.987761 1.319823 1.452591 31 34 0 -0.799066 3.816370 -0.544458 32 34 0 -0.960731 1.215465 1.547854 33 48 0 -1.464820 2.622260 -2.031391 34 48 0 -1.611277 0.080360 0.001418 35 34 0 -3.267248 2.672982 -2.100270 36 34 0 -3.639583 0.164850 -0.029086 37 48 0 -4.275862 0.909121 -1.795289 38 34 0 -0.975136 0.740070 -1.783384 39 48 0 -1.690781 -0.426192 -3.268769 40 34 0 -1.039614 -1.868927 0.223428 41 34 0 -3.728252 -0.354902 -3.291466 42 48 0 -4.374632 -1.695028 0.237395 43 48 0 -4.482569 -2.196623 -2.928448 44 34 0 -3.700123 -2.994511 -1.245428 45 34 0 -1.129536 -2.440916 -3.061814 46 48 0 -1.782918 -3.115887 -1.257451 47 48 0 -1.713972 -2.624352 1.975256 48 34 0 -3.845017 -2.494758 2.032394 49 48 0 -4.476461 -1.277799 3.523514 50 34 0 -1.152544 -1.480871 3.545879 51 48 0 -1.691153 0.547377 3.308205 52 34 0 -3.780615 0.609476 3.319122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0107424 0.0074428 0.0074154 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 11606.9454094874 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33233 LenP2D= 74455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1480.28596886 A.U. after 30 cycles Convg = 0.3846D-08 -V/T = 2.2729 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33233 LenP2D= 74455. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.108265410 -0.234911621 -0.127747266 2 34 -0.160456040 -0.294822724 0.113171594 3 48 0.163248285 -0.247561868 -0.121908538 4 48 0.034868874 -0.004389654 -0.044499612 5 34 0.152119438 -0.267058199 -0.198186478 6 34 -0.017545121 -0.020702056 -0.314654591 7 48 0.296459309 -0.118539392 -0.105758271 8 48 0.004193177 -0.001802492 -0.061818495 9 34 0.344325636 -0.035664828 0.125164968 10 34 -0.008921537 -0.005731302 0.014377137 11 48 0.018425910 0.024770834 -0.010861836 12 34 -0.010230807 0.091410799 -0.362124687 13 48 0.256927666 0.017684233 -0.061609127 14 34 -0.031780154 -0.013983601 -0.332663416 15 34 0.327106402 0.024608537 0.065650005 16 48 0.023464402 0.065871616 -0.044666307 17 48 0.124174485 0.208143022 -0.077207376 18 34 -0.178018220 0.278671183 0.220887741 19 34 0.166224282 0.262935795 -0.188112625 20 48 -0.073240022 0.246555144 -0.235006882 21 48 -0.144934812 0.202313010 -0.114189075 22 34 -0.175980123 0.285714999 0.095289115 23 48 -0.265816695 0.007983902 -0.118646290 24 34 -0.292216174 -0.012932144 -0.191183483 25 48 -0.161413465 -0.187765145 -0.075351532 26 34 -0.221424931 -0.279837092 0.059532918 27 48 -0.145592937 -0.340467732 -0.133124982 28 34 -0.154028198 -0.291607389 0.168013677 29 48 0.139463042 -0.253034430 0.178465028 30 48 -0.062402968 -0.157187213 0.241166400 31 34 0.228475991 -0.301506564 0.103672462 32 34 -0.081689810 0.070456925 0.024755625 33 48 0.316453539 -0.080966747 -0.434032741 34 48 -0.032279820 0.015660498 -0.026375210 35 34 0.310510536 0.024848951 0.500104026 36 34 0.075062460 0.129942947 0.061796762 37 48 0.047660433 -0.041999938 0.314159597 38 34 0.006567133 0.087321085 -0.014353078 39 48 0.244461243 0.074855684 -0.106661050 40 34 0.032379026 0.036026067 0.037943513 41 34 0.318568015 0.029188451 0.145551064 42 48 0.006840469 0.060514295 0.270162704 43 48 0.117397472 0.215852915 0.219196313 44 34 -0.177127085 0.239793576 0.270244918 45 34 0.205316097 0.246877193 0.127449455 46 48 -0.146780006 0.228561795 -0.255087422 47 48 -0.141860562 0.256413711 -0.022513988 48 34 -0.170675953 0.264039046 0.061681416 49 48 -0.268403444 0.008655201 0.170443878 50 34 -0.311680898 -0.060595992 0.137931884 51 48 -0.201617750 -0.174440764 -0.079293669 52 34 -0.216310381 -0.278162529 0.130825832 ------------------------------------------------------------------- Cartesian Forces: Max 0.500104026 RMS 0.182563287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.251558692 RMS 0.026948738 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68111. Iteration 1 RMS(Cart)= 0.01511664 RMS(Int)= 0.00020596 Iteration 2 RMS(Cart)= 0.00003949 RMS(Int)= 0.00012153 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83829 0.10255 0.06600 0.00000 0.06631 3.90460 R2 6.18925 0.12707 0.08284 0.00000 0.08254 6.27179 R3 6.19154 0.13174 0.08542 0.00000 0.08516 6.27670 R4 3.86541 0.14958 0.09652 0.00000 0.09751 3.96292 R5 3.83483 0.09743 0.06217 0.00000 0.06272 3.89755 R6 6.27153 0.13643 0.08915 0.00000 0.08860 6.36012 R7 6.27232 0.13904 0.09008 0.00000 0.08975 6.36207 R8 6.26997 0.13558 0.08747 0.00000 0.08726 6.35723 R9 3.83406 0.09565 0.06124 0.00000 0.06149 3.89554 R10 3.83899 0.10466 0.06679 0.00000 0.06711 3.90610 R11 5.72019 0.08746 0.05708 0.00000 0.05661 5.77680 R12 6.31084 0.14835 0.09526 0.00000 0.09506 6.40590 R13 6.11607 0.12245 0.07994 0.00000 0.07967 6.19574 R14 3.83098 0.09075 0.05783 0.00000 0.05824 3.88922 R15 6.24262 0.14398 0.09253 0.00000 0.09240 6.33503 R16 5.96168 0.13775 0.08825 0.00000 0.08804 6.04972 R17 3.83783 0.10337 0.06549 0.00000 0.06577 3.90361 R18 6.18791 0.12597 0.08136 0.00000 0.08115 6.26907 R19 6.22500 0.14979 0.09621 0.00000 0.09607 6.32108 R20 3.84702 0.08152 0.05258 0.00000 0.05238 3.89940 R21 6.27131 0.13948 0.08962 0.00000 0.08935 6.36065 R22 6.31201 0.13678 0.08791 0.00000 0.08761 6.39961 R23 6.31057 0.13564 0.08717 0.00000 0.08694 6.39751 R24 6.12026 0.12537 0.08158 0.00000 0.08132 6.20158 R25 3.78280 0.13740 0.08816 0.00000 0.08866 3.87146 R26 5.77331 0.11617 0.07464 0.00000 0.07444 5.84775 R27 3.83399 0.09612 0.06114 0.00000 0.06120 3.89519 R28 6.15028 0.12933 0.08290 0.00000 0.08272 6.23300 R29 6.33597 0.12074 0.07769 0.00000 0.07754 6.41350 R30 3.85843 0.13792 0.08873 0.00000 0.08987 3.94830 R31 3.85110 0.12647 0.08042 0.00000 0.08105 3.93216 R32 3.83501 0.09784 0.06239 0.00000 0.06303 3.89805 R33 6.14415 0.14312 0.09278 0.00000 0.09244 6.23659 R34 3.79314 0.08632 0.05536 0.00000 0.05571 3.84886 R35 6.25531 0.13823 0.08974 0.00000 0.08950 6.34481 R36 3.67177 0.12781 0.08112 0.00000 0.08201 3.75378 R37 6.13343 0.14286 0.09179 0.00000 0.09170 6.22512 R38 3.83929 0.10469 0.06707 0.00000 0.06710 3.90638 R39 6.27845 0.15095 0.09699 0.00000 0.09685 6.37530 R40 3.84932 0.12412 0.07843 0.00000 0.07915 3.92847 R41 6.22906 0.12969 0.08425 0.00000 0.08386 6.31291 R42 3.84703 0.12032 0.07586 0.00000 0.07652 3.92355 R43 6.23912 0.14898 0.09557 0.00000 0.09546 6.33458 R44 6.21760 0.13244 0.08584 0.00000 0.08542 6.30302 R45 6.30472 0.12987 0.08423 0.00000 0.08379 6.38851 R46 6.31898 0.13203 0.08589 0.00000 0.08554 6.40451 R47 3.77554 0.12621 0.08092 0.00000 0.08141 3.85695 R48 3.82829 0.08524 0.05470 0.00000 0.05453 3.88282 R49 3.82601 0.08129 0.05215 0.00000 0.05197 3.87799 R50 6.20311 0.12829 0.08333 0.00000 0.08311 6.28623 R51 3.85037 0.12437 0.07956 0.00000 0.07998 3.93035 R52 6.24963 0.13773 0.08828 0.00000 0.08799 6.33762 R53 6.26765 0.13235 0.08487 0.00000 0.08464 6.35229 R54 5.98940 0.11559 0.07488 0.00000 0.07470 6.06409 R55 6.16572 0.13417 0.08576 0.00000 0.08557 6.25129 R56 3.82171 0.07489 0.04734 0.00000 0.04723 3.86894 R57 6.26124 0.12207 0.07771 0.00000 0.07762 6.33886 R58 3.82807 0.08582 0.05461 0.00000 0.05526 3.88333 R59 3.94398 0.07674 0.04948 0.00000 0.04976 3.99374 R60 6.43492 0.12677 0.08227 0.00000 0.08198 6.51690 R61 3.86373 0.14748 0.09464 0.00000 0.09564 3.95937 R62 6.30668 0.13210 0.08638 0.00000 0.08567 6.39236 R63 3.75581 0.10520 0.06718 0.00000 0.06778 3.82359 R64 3.83049 0.08975 0.05730 0.00000 0.05788 3.88837 R65 3.83281 0.09448 0.05988 0.00000 0.06032 3.89313 R66 6.07503 0.12646 0.08129 0.00000 0.08113 6.15616 R67 3.95561 0.09205 0.05907 0.00000 0.05934 4.01495 R68 6.13893 0.14042 0.09079 0.00000 0.09063 6.22955 R69 6.19609 0.13259 0.08608 0.00000 0.08581 6.28190 R70 3.84991 0.12336 0.07906 0.00000 0.07952 3.92944 R71 6.27260 0.14040 0.09042 0.00000 0.09024 6.36284 R72 6.21052 0.12835 0.08228 0.00000 0.08211 6.29263 R73 3.82600 0.08192 0.05217 0.00000 0.05216 3.87817 R74 6.34300 0.10742 0.06890 0.00000 0.06871 6.41170 R75 6.22386 0.12201 0.07847 0.00000 0.07836 6.30221 R76 3.83025 0.08943 0.05701 0.00000 0.05743 3.88768 R77 6.29226 0.13668 0.08851 0.00000 0.08832 6.38057 R78 6.17148 0.13329 0.08521 0.00000 0.08514 6.25662 R79 3.83611 0.10166 0.06358 0.00000 0.06401 3.90012 R80 6.15100 0.13066 0.08371 0.00000 0.08357 6.23457 R81 3.65328 0.12425 0.07916 0.00000 0.07975 3.73303 R82 3.86182 0.14310 0.09252 0.00000 0.09359 3.95540 R83 6.21109 0.13052 0.08424 0.00000 0.08410 6.29519 R84 3.86095 0.08853 0.05654 0.00000 0.05692 3.91787 R85 6.26031 0.12788 0.08296 0.00000 0.08266 6.34298 R86 3.86435 0.14735 0.09533 0.00000 0.09625 3.96060 R87 6.29543 0.12772 0.08345 0.00000 0.08280 6.37823 R88 3.83460 0.09698 0.06189 0.00000 0.06233 3.89693 R89 6.24449 0.11879 0.07715 0.00000 0.07686 6.32135 R90 3.82813 0.08631 0.05465 0.00000 0.05517 3.88329 R91 6.07932 0.13655 0.08791 0.00000 0.08784 6.16716 R92 3.84015 0.10740 0.06811 0.00000 0.06854 3.90869 R93 6.22248 0.12891 0.08286 0.00000 0.08271 6.30518 R94 3.90348 0.13502 0.08660 0.00000 0.08756 3.99104 R95 3.93522 0.07147 0.04576 0.00000 0.04607 3.98129 R96 3.84412 0.11538 0.07258 0.00000 0.07311 3.91723 R97 6.18584 0.12326 0.07903 0.00000 0.07878 6.26462 R98 6.18933 0.13060 0.08294 0.00000 0.08270 6.27203 R99 3.74040 0.13037 0.08328 0.00000 0.08373 3.82413 R100 3.69141 0.07660 0.04895 0.00000 0.04882 3.74024 R101 6.28618 0.15035 0.09575 0.00000 0.09548 6.38166 R102 6.25039 0.14370 0.09157 0.00000 0.09136 6.34175 R103 6.28173 0.12839 0.08223 0.00000 0.08198 6.36370 R104 3.82474 0.07957 0.05082 0.00000 0.05121 3.87595 R105 3.83959 0.10688 0.06750 0.00000 0.06800 3.90759 R106 6.30095 0.13178 0.08418 0.00000 0.08405 6.38499 R107 5.72537 0.09435 0.06094 0.00000 0.06047 5.78584 R108 5.75963 0.14589 0.09208 0.00000 0.09175 5.85138 R109 3.82492 0.08054 0.05137 0.00000 0.05362 3.87853 R110 6.18753 0.14686 0.09307 0.00000 0.09283 6.28036 R111 5.72649 0.09658 0.06213 0.00000 0.06181 5.78829 R112 5.75974 0.12510 0.07983 0.00000 0.07971 5.83946 R113 3.61059 0.10408 0.06610 0.00000 0.06634 3.67694 R114 6.21039 0.13533 0.08614 0.00000 0.08606 6.29645 R115 6.18599 0.13771 0.08760 0.00000 0.08756 6.27355 R116 6.34543 0.11419 0.07391 0.00000 0.07369 6.41912 R117 5.76735 0.12375 0.07882 0.00000 0.07871 5.84606 R118 3.79428 0.12622 0.08027 0.00000 0.08081 3.87509 R119 3.81710 0.06459 0.04203 0.00000 0.04113 3.85824 R120 3.82787 0.08452 0.05425 0.00000 0.05420 3.88207 R121 3.81645 0.06428 0.04143 0.00000 0.04128 3.85773 R122 6.15686 0.14342 0.09129 0.00000 0.09098 6.24784 R123 3.40993 0.25156 0.14946 0.00000 0.15058 3.56051 R124 6.23683 0.16114 0.10077 0.00000 0.10064 6.33746 R125 3.70499 0.08666 0.05584 0.00000 0.05580 3.76079 R126 6.23186 0.13185 0.08398 0.00000 0.08378 6.31564 R127 3.83670 0.10229 0.06419 0.00000 0.06436 3.90106 R128 6.27179 0.14174 0.08956 0.00000 0.08964 6.36142 R129 3.79144 0.09255 0.05908 0.00000 0.05896 3.85040 R130 6.25526 0.13215 0.08409 0.00000 0.08393 6.33919 R131 3.86162 0.08067 0.05173 0.00000 0.05163 3.91325 R132 6.22286 0.12096 0.07735 0.00000 0.07720 6.30006 R133 6.49973 0.12057 0.07687 0.00000 0.07659 6.57631 R134 6.33046 0.12696 0.08114 0.00000 0.08098 6.41144 R135 6.31274 0.13798 0.08822 0.00000 0.08815 6.40089 R136 3.88270 0.03473 0.02429 0.00000 0.02559 3.90829 R137 3.81625 0.06445 0.04122 0.00000 0.04115 3.85740 R138 3.81259 0.05763 0.03711 0.00000 0.03695 3.84954 R139 6.16319 0.15360 0.09701 0.00000 0.09703 6.26022 R140 3.84325 0.11408 0.07162 0.00000 0.07225 3.91550 R141 6.24558 0.13219 0.08381 0.00000 0.08389 6.32947 R142 6.25965 0.11831 0.07591 0.00000 0.07578 6.33543 R143 3.81644 0.06495 0.04143 0.00000 0.04125 3.85770 R144 3.85286 0.13133 0.08283 0.00000 0.08349 3.93635 R145 6.28013 0.13376 0.08619 0.00000 0.08595 6.36608 R146 3.97155 0.09459 0.06013 0.00000 0.06043 4.03197 R147 6.34913 0.14296 0.09080 0.00000 0.09061 6.43974 R148 3.91881 0.05161 0.03316 0.00000 0.03290 3.95170 R149 3.82376 0.07731 0.04964 0.00000 0.04955 3.87330 R150 3.82300 0.07691 0.04891 0.00000 0.04945 3.87245 R151 6.06064 0.10088 0.06511 0.00000 0.06470 6.12534 R152 3.93788 0.06350 0.03925 0.00000 0.03978 3.97766 R153 6.25907 0.12637 0.08074 0.00000 0.08055 6.33962 R154 6.25694 0.12314 0.07879 0.00000 0.07863 6.33557 R155 3.84599 0.11747 0.07466 0.00000 0.07515 3.92114 R156 6.26268 0.12292 0.07930 0.00000 0.07914 6.34182 R157 3.81772 0.06778 0.04300 0.00000 0.04363 3.86134 R158 6.24622 0.13478 0.08687 0.00000 0.08665 6.33288 R159 3.63032 0.15608 0.09933 0.00000 0.09992 3.73024 R160 3.84420 0.11341 0.07265 0.00000 0.07311 3.91730 R161 6.18052 0.10728 0.06880 0.00000 0.06857 6.24909 R162 4.03597 0.07924 0.04987 0.00000 0.05014 4.08612 R163 6.50287 0.10655 0.06914 0.00000 0.06888 6.57174 R164 3.82155 0.11996 0.07651 0.00000 0.07710 3.89865 R165 6.50163 0.14267 0.09085 0.00000 0.09080 6.59243 R166 3.82787 0.08484 0.05434 0.00000 0.05474 3.88261 R167 6.30602 0.10198 0.06636 0.00000 0.06608 6.37209 R168 3.82070 0.07266 0.04631 0.00000 0.04678 3.86747 R169 3.99103 0.08265 0.05252 0.00000 0.05282 4.04385 R170 3.95031 0.08404 0.05356 0.00000 0.05383 4.00414 A1 1.89274 0.01348 0.00867 0.00000 0.00836 1.90110 A2 1.90574 0.02856 0.01755 0.00000 0.01746 1.92320 A3 1.56462 0.00952 0.00578 0.00000 0.00580 1.57042 A4 1.57854 0.01434 0.00876 0.00000 0.00874 1.58729 A5 1.56640 0.00178 0.00113 0.00000 0.00112 1.56752 A6 1.26102 0.00735 0.00489 0.00000 0.00482 1.26584 A7 2.13546 0.02137 0.01304 0.00000 0.01300 2.14846 A8 1.55961 0.00386 0.00225 0.00000 0.00226 1.56187 A9 2.09638 0.00197 0.00117 0.00000 0.00115 2.09753 A10 2.14010 0.01966 0.01261 0.00000 0.01237 2.15248 A11 1.27305 0.02051 0.01258 0.00000 0.01256 1.28561 A12 1.56110 0.00124 0.00070 0.00000 0.00071 1.56181 A13 1.92390 0.00662 0.00445 0.00000 0.00404 1.92795 A14 1.56026 0.01867 0.01195 0.00000 0.01176 1.57202 A15 2.53751 0.01202 0.00772 0.00000 0.00748 2.54500 A16 1.56093 0.00637 0.00394 0.00000 0.00393 1.56486 A17 2.07957 0.00026 0.00022 0.00000 0.00021 2.07978 A18 1.60329 0.01193 0.00734 0.00000 0.00732 1.61061 A19 1.59556 -0.00051 -0.00028 0.00000 -0.00030 1.59526 A20 1.81011 -0.00482 -0.00304 0.00000 -0.00296 1.80715 A21 2.46546 0.00791 0.00510 0.00000 0.00510 2.47056 A22 2.51944 -0.00323 -0.00202 0.00000 -0.00201 2.51744 A23 1.60622 0.01357 0.00851 0.00000 0.00843 1.61464 A24 1.93521 0.02765 0.01719 0.00000 0.01716 1.95236 A25 1.58457 0.00847 0.00525 0.00000 0.00524 1.58981 A26 1.83281 0.00006 0.00024 0.00000 0.00025 1.83306 A27 2.08484 -0.00311 -0.00201 0.00000 -0.00199 2.08285 A28 1.56667 0.00065 0.00049 0.00000 0.00045 1.56712 A29 1.55607 0.01431 0.00900 0.00000 0.00896 1.56503 A30 1.53038 0.00845 0.00549 0.00000 0.00536 1.53574 A31 1.53252 -0.00213 -0.00140 0.00000 -0.00139 1.53112 A32 2.50685 -0.00211 -0.00130 0.00000 -0.00131 2.50555 A33 2.53218 -0.00337 -0.00204 0.00000 -0.00226 2.52991 A34 1.90526 -0.00248 -0.00147 0.00000 -0.00143 1.90382 A35 2.12816 0.00600 0.00390 0.00000 0.00385 2.13202 A36 1.89663 -0.00715 -0.00416 0.00000 -0.00450 1.89213 A37 1.26927 -0.00606 -0.00351 0.00000 -0.00348 1.26579 A38 1.54770 -0.00173 -0.00117 0.00000 -0.00115 1.54655 A39 1.54009 0.00093 0.00070 0.00000 0.00049 1.54058 A40 1.59403 0.00126 0.00088 0.00000 0.00085 1.59488 A41 1.59045 -0.00042 -0.00014 0.00000 -0.00016 1.59029 A42 2.10082 0.00060 0.00043 0.00000 0.00042 2.10123 A43 2.12075 -0.00144 -0.00098 0.00000 -0.00095 2.11980 A44 1.63969 -0.00351 -0.00238 0.00000 -0.00235 1.63734 A45 1.84960 -0.00224 -0.00133 0.00000 -0.00131 1.84829 A46 2.52895 -0.00081 -0.00050 0.00000 -0.00050 2.52845 A47 2.56680 -0.00024 -0.00010 0.00000 -0.00011 2.56669 A48 2.52945 -0.00178 -0.00113 0.00000 -0.00112 2.52833 A49 1.59086 0.01094 0.00686 0.00000 0.00682 1.59768 A50 1.92856 0.01230 0.00770 0.00000 0.00767 1.93623 A51 1.57625 0.00835 0.00523 0.00000 0.00523 1.58148 A52 2.53140 0.01164 0.00727 0.00000 0.00724 2.53865 A53 2.56118 -0.00565 -0.00353 0.00000 -0.00358 2.55760 A54 1.60566 0.00312 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0.63980 D1865 -0.03454 0.00064 0.00041 0.00000 0.00042 -0.03412 D1866 0.92803 0.00145 0.00087 0.00000 0.00088 0.92892 D1867 -0.36082 -0.02024 -0.01240 0.00000 -0.01235 -0.37317 D1868 1.56815 0.01659 0.01044 0.00000 0.01041 1.57856 D1869 -1.60857 -0.01267 -0.00790 0.00000 -0.00787 -1.61644 D1870 -0.64600 -0.01186 -0.00743 0.00000 -0.00741 -0.65341 D1871 -1.93485 -0.03354 -0.02071 0.00000 -0.02065 -1.95550 D1872 -0.00589 0.00328 0.00213 0.00000 0.00212 -0.00377 D1873 0.94465 0.00074 0.00038 0.00000 0.00040 0.94506 D1874 0.21477 -0.01060 -0.00652 0.00000 -0.00655 0.20822 D1875 -0.00313 -0.00295 -0.00186 0.00000 -0.00183 -0.00496 D1876 -1.57948 -0.02270 -0.01469 0.00000 -0.01441 -1.59388 D1877 1.56122 0.01154 0.00729 0.00000 0.00726 1.56848 D1878 0.83134 0.00019 0.00039 0.00000 0.00031 0.83164 D1879 0.61344 0.00785 0.00505 0.00000 0.00503 0.61847 D1880 -0.96291 -0.01190 -0.00778 0.00000 -0.00755 -0.97046 D1881 0.52406 0.00119 0.00053 0.00000 0.00059 0.52465 D1882 -0.20583 -0.01016 -0.00637 0.00000 -0.00636 -0.21219 D1883 -0.42373 -0.00250 -0.00171 0.00000 -0.00164 -0.42537 D1884 -2.00007 -0.02225 -0.01454 0.00000 -0.01422 -2.01429 D1885 -0.69766 -0.01709 -0.01085 0.00000 -0.01080 -0.70845 D1886 -1.42755 -0.02843 -0.01776 0.00000 -0.01775 -1.44529 D1887 -1.64545 -0.02078 -0.01310 0.00000 -0.01303 -1.65847 D1888 3.06139 -0.04053 -0.02593 0.00000 -0.02561 3.03579 D1889 -0.66740 0.00239 0.00150 0.00000 0.00149 -0.66591 D1890 -1.39729 -0.00896 -0.00540 0.00000 -0.00546 -1.40275 D1891 -1.61519 -0.00130 -0.00075 0.00000 -0.00074 -1.61592 D1892 3.09165 -0.02105 -0.01358 0.00000 -0.01332 3.07834 D1893 1.99848 -0.03444 -0.02131 0.00000 -0.02114 1.97734 D1894 -0.02835 -0.00013 -0.00004 0.00000 -0.00005 -0.02840 D1895 0.57668 0.00067 0.00056 0.00000 0.00054 0.57721 D1896 -0.50850 -0.00234 -0.00146 0.00000 -0.00143 -0.50993 D1897 0.94301 0.00103 0.00066 0.00000 0.00062 0.94363 D1898 -1.56447 -0.02356 -0.01479 0.00000 -0.01477 -1.57924 D1899 -1.56386 0.00144 0.00075 0.00000 0.00076 -1.56310 D1900 -1.59518 0.00079 0.00048 0.00000 0.00051 -1.59468 D1901 -0.99015 0.00159 0.00107 0.00000 0.00109 -0.98907 D1902 -2.07533 -0.00142 -0.00095 0.00000 -0.00088 -2.07621 D1903 -0.62382 0.00195 0.00118 0.00000 0.00117 -0.62265 D1904 -3.13130 -0.02264 -0.01427 0.00000 -0.01421 3.13767 D1905 -3.13069 0.00237 0.00127 0.00000 0.00132 -3.12938 D1906 -1.60017 -0.01644 -0.01034 0.00000 -0.01030 -1.61047 D1907 -0.99514 -0.01564 -0.00974 0.00000 -0.00972 -1.00486 D1908 -2.08032 -0.01865 -0.01176 0.00000 -0.01168 -2.09200 D1909 -0.62881 -0.01529 -0.00964 0.00000 -0.00963 -0.63844 D1910 -3.13629 -0.03988 -0.02508 0.00000 -0.02502 3.12188 D1911 -3.13568 -0.01487 -0.00955 0.00000 -0.00949 3.13802 D1912 -0.47769 -0.00010 0.00012 0.00000 0.00007 -0.47762 D1913 0.12734 0.00070 0.00072 0.00000 0.00065 0.12799 D1914 -0.95784 -0.00231 -0.00131 0.00000 -0.00131 -0.95915 D1915 0.49367 0.00105 0.00082 0.00000 0.00074 0.49440 D1916 -2.01382 -0.02354 -0.01463 0.00000 -0.01465 -2.02846 D1917 -2.01321 0.00147 0.00091 0.00000 0.00088 -2.01232 D1918 0.24098 0.01541 0.00960 0.00000 0.00964 0.25062 D1919 0.84601 0.01621 0.01019 0.00000 0.01022 0.85623 D1920 -0.23917 0.01320 0.00817 0.00000 0.00825 -0.23091 D1921 1.21234 0.01657 0.01030 0.00000 0.01030 1.22264 D1922 -1.29514 -0.00802 -0.00515 0.00000 -0.00508 -1.30022 D1923 -1.29453 0.01698 0.01039 0.00000 0.01045 -1.28408 D1924 -0.93759 -0.00179 -0.00119 0.00000 -0.00114 -0.93874 D1925 0.37016 0.00157 0.00084 0.00000 0.00081 0.37097 D1926 -0.58555 0.00271 0.00154 0.00000 0.00156 -0.58399 D1927 0.01460 0.00071 0.00037 0.00000 0.00037 0.01497 D1928 1.57881 -0.00284 -0.00172 0.00000 -0.00172 1.57709 D1929 1.58181 0.02559 0.01621 0.00000 0.01615 1.59796 D1930 -0.44302 -0.00120 -0.00104 0.00000 -0.00092 -0.44394 D1931 0.86473 0.00216 0.00099 0.00000 0.00103 0.86576 D1932 -0.09098 0.00330 0.00170 0.00000 0.00179 -0.08919 D1933 0.50917 0.00130 0.00052 0.00000 0.00059 0.50976 D1934 2.07338 -0.00225 -0.00156 0.00000 -0.00150 2.07189 D1935 2.07638 0.02618 0.01636 0.00000 0.01638 2.09276 D1936 -1.18296 -0.01811 -0.01134 0.00000 -0.01130 -1.19426 D1937 0.12479 -0.01475 -0.00931 0.00000 -0.00934 0.11544 D1938 -0.83092 -0.01361 -0.00860 0.00000 -0.00859 -0.83951 D1939 -0.23077 -0.01561 -0.00978 0.00000 -0.00978 -0.24055 D1940 1.33344 -0.01916 -0.01186 0.00000 -0.01187 1.32157 D1941 1.33644 0.00927 0.00606 0.00000 0.00600 1.34244 D1942 0.63519 -0.00211 -0.00128 0.00000 -0.00126 0.63394 D1943 1.94294 0.00126 0.00075 0.00000 0.00070 1.94364 D1944 0.98723 0.00239 0.00146 0.00000 0.00145 0.98869 D1945 1.58738 0.00040 0.00028 0.00000 0.00026 1.58764 D1946 -3.13159 -0.00316 -0.00180 0.00000 -0.00183 -3.13342 D1947 -3.12859 0.02527 0.01612 0.00000 0.01604 -3.11255 D1948 0.62221 0.01746 0.01105 0.00000 0.01103 0.63324 D1949 1.92996 0.02082 0.01308 0.00000 0.01299 1.94294 D1950 0.97425 0.02196 0.01379 0.00000 0.01374 0.98799 D1951 1.57440 0.01996 0.01261 0.00000 0.01255 1.58695 D1952 3.13861 0.01641 0.01052 0.00000 0.01046 -3.13412 D1953 -3.14158 0.04484 0.02845 0.00000 0.02833 -3.11325 D1954 1.00371 0.02749 0.01666 0.00000 0.01663 1.02033 D1955 1.64864 0.01428 0.00894 0.00000 0.00904 1.65768 D1956 0.99826 0.01494 0.00882 0.00000 0.00871 1.00697 D1957 1.64319 0.00173 0.00110 0.00000 0.00113 1.64432 D1958 -0.16374 0.01308 0.00765 0.00000 0.00762 -0.15612 D1959 0.48119 -0.00013 -0.00007 0.00000 0.00003 0.48122 D1960 -0.89414 0.00929 0.00524 0.00000 0.00516 -0.88897 D1961 -0.24920 -0.00391 -0.00249 0.00000 -0.00242 -0.25162 D1962 -0.61154 0.01432 0.00839 0.00000 0.00827 -0.60327 D1963 0.03339 0.00111 0.00067 0.00000 0.00069 0.03408 D1964 -1.55615 0.01416 0.00826 0.00000 0.00813 -1.54802 D1965 -0.91122 0.00095 0.00054 0.00000 0.00055 -0.91067 D1966 -1.00110 -0.01179 -0.00730 0.00000 -0.00737 -1.00848 D1967 -1.60130 -0.00906 -0.00560 0.00000 -0.00573 -1.60703 D1968 -0.61228 -0.00775 -0.00496 0.00000 -0.00506 -0.61734 D1969 0.71341 -0.01180 -0.00726 0.00000 -0.00735 0.70606 D1970 1.11915 0.00031 0.00019 0.00000 0.00003 1.11918 D1971 0.19355 -0.00069 -0.00023 0.00000 -0.00020 0.19334 D1972 -0.40665 0.00203 0.00147 0.00000 0.00144 -0.40520 D1973 0.58237 0.00335 0.00211 0.00000 0.00211 0.58448 D1974 1.90806 -0.00071 -0.00019 0.00000 -0.00018 1.90788 D1975 2.31381 0.01141 0.00726 0.00000 0.00720 2.32101 D1976 -1.01829 -0.00296 -0.00182 0.00000 -0.00178 -1.02008 D1977 -1.61849 -0.00023 -0.00011 0.00000 -0.00014 -1.61863 D1978 -0.62947 0.00108 0.00052 0.00000 0.00053 -0.62894 D1979 0.69622 -0.00297 -0.00178 0.00000 -0.00176 0.69446 D1980 1.10196 0.00914 0.00568 0.00000 0.00562 1.10759 D1981 0.83991 0.00393 0.00277 0.00000 0.00251 0.84241 D1982 0.23971 0.00665 0.00447 0.00000 0.00416 0.24387 D1983 1.22873 0.00797 0.00511 0.00000 0.00482 1.23355 D1984 2.55442 0.00391 0.00281 0.00000 0.00254 2.55696 D1985 2.96016 0.01603 0.01026 0.00000 0.00991 2.97008 D1986 0.56426 -0.00511 -0.00306 0.00000 -0.00301 0.56125 D1987 -0.03594 -0.00239 -0.00135 0.00000 -0.00136 -0.03730 D1988 0.95308 -0.00107 -0.00072 0.00000 -0.00070 0.95238 D1989 2.27877 -0.00513 -0.00302 0.00000 -0.00298 2.27579 D1990 2.68452 0.00699 0.00444 0.00000 0.00439 2.68891 D1991 3.14027 0.00182 0.00145 0.00000 0.00099 3.14126 D1992 -2.03055 0.01929 0.01224 0.00000 0.01163 -2.01893 D1993 3.08877 -0.00150 -0.00099 0.00000 -0.00100 3.08777 D1994 1.97312 -0.00971 -0.00606 0.00000 -0.00605 1.96707 D1995 -2.08346 0.00846 0.00506 0.00000 0.00503 -2.07843 D1996 0.63274 0.00774 0.00483 0.00000 0.00481 0.63755 D1997 -3.13133 0.01018 0.00622 0.00000 0.00621 -3.12512 D1998 2.56560 0.00760 0.00467 0.00000 0.00472 2.57032 D1999 1.29416 0.00913 0.00538 0.00000 0.00536 1.29952 D2000 1.59061 0.00815 0.00491 0.00000 0.00490 1.59551 D2001 -0.04856 0.00122 0.00073 0.00000 0.00071 -0.04785 D2002 2.47056 0.00366 0.00212 0.00000 0.00210 2.47267 D2003 1.88431 0.00107 0.00057 0.00000 0.00062 1.88493 D2004 0.61287 0.00261 0.00129 0.00000 0.00125 0.61412 D2005 0.90931 0.00162 0.00081 0.00000 0.00080 0.91011 D2006 -2.53284 -0.00722 -0.00463 0.00000 -0.00463 -2.53747 D2007 -0.01372 -0.00478 -0.00323 0.00000 -0.00323 -0.01696 D2008 -0.59998 -0.00737 -0.00478 0.00000 -0.00472 -0.60470 D2009 -1.87142 -0.00583 -0.00407 0.00000 -0.00408 -1.87550 D2010 -1.57497 -0.00682 -0.00455 0.00000 -0.00454 -1.57951 D2011 -1.89713 0.00236 0.00141 0.00000 0.00136 -1.89578 D2012 0.62198 0.00480 0.00281 0.00000 0.00275 0.62474 D2013 0.03573 0.00221 0.00125 0.00000 0.00126 0.03699 D2014 -1.23571 0.00375 0.00197 0.00000 0.00190 -1.23381 D2015 -0.93926 0.00276 0.00149 0.00000 0.00144 -0.93782 D2016 -0.76086 -0.00415 -0.00256 0.00000 -0.00256 -0.76342 D2017 1.75826 -0.00171 -0.00117 0.00000 -0.00117 1.75709 D2018 1.17200 -0.00429 -0.00272 0.00000 -0.00266 1.16935 D2019 -0.09944 -0.00276 -0.00201 0.00000 -0.00202 -0.10146 D2020 0.19701 -0.00374 -0.00248 0.00000 -0.00248 0.19453 D2021 -1.09826 0.00485 0.00289 0.00000 0.00282 -1.09543 D2022 1.42086 0.00729 0.00429 0.00000 0.00422 1.42508 D2023 0.83461 0.00470 0.00274 0.00000 0.00273 0.83734 D2024 -0.43683 0.00624 0.00345 0.00000 0.00336 -0.43347 D2025 -0.14039 0.00525 0.00297 0.00000 0.00291 -0.13748 D2026 -0.62687 -0.00195 -0.00122 0.00000 -0.00122 -0.62809 D2027 0.32716 -0.00057 -0.00029 0.00000 -0.00032 0.32684 D2028 -3.12001 0.00157 0.00101 0.00000 0.00098 -3.11902 D2029 -2.51041 -0.00302 -0.00181 0.00000 -0.00181 -2.51222 D2030 -1.25447 -0.00024 0.00003 0.00000 0.00001 -1.25446 D2031 -1.54293 0.00111 0.00070 0.00000 0.00064 -1.54229 D2032 0.89184 -0.00132 -0.00077 0.00000 -0.00078 0.89106 D2033 2.80064 -0.00279 -0.00163 0.00000 -0.00163 2.79901 D2034 1.53333 -0.00240 -0.00133 0.00000 -0.00134 1.53199 D2035 0.04177 0.00144 0.00092 0.00000 0.00092 0.04269 D2036 0.99580 0.00281 0.00185 0.00000 0.00182 0.99762 D2037 -2.45136 0.00495 0.00316 0.00000 0.00312 -2.44824 D2038 -1.84176 0.00036 0.00033 0.00000 0.00033 -1.84143 D2039 -0.58583 0.00315 0.00218 0.00000 0.00215 -0.58368 D2040 -0.87428 0.00449 0.00284 0.00000 0.00278 -0.87150 D2041 1.56048 0.00206 0.00137 0.00000 0.00136 1.56184 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0.68732 D2817 2.53751 0.01332 0.00845 0.00000 0.00834 2.54584 D2818 2.26355 -0.00077 -0.00031 0.00000 -0.00033 2.26322 D2819 1.02414 0.01907 0.01175 0.00000 0.01179 1.03593 D2820 2.18790 0.02235 0.01389 0.00000 0.01385 2.20175 D2821 1.00842 0.01744 0.01071 0.00000 0.01075 1.01917 D2822 2.85697 0.03348 0.02080 0.00000 0.02073 2.87769 D2823 2.58302 0.01939 0.01204 0.00000 0.01206 2.59507 D2824 0.00805 0.00130 0.00084 0.00000 0.00083 0.00889 D2825 0.64373 0.00710 0.00430 0.00000 0.00431 0.64804 D2826 -0.61506 -0.00491 -0.00284 0.00000 -0.00284 -0.61789 D2827 0.02062 0.00089 0.00061 0.00000 0.00064 0.02126 D2828 -0.97093 0.00050 0.00038 0.00000 0.00036 -0.97057 D2829 -0.33526 0.00630 0.00384 0.00000 0.00384 -0.33141 D2830 1.63911 0.02980 0.01889 0.00000 0.01881 1.65792 D2831 2.27478 0.03560 0.02234 0.00000 0.02229 2.29707 D2832 1.03164 -0.00194 -0.00116 0.00000 -0.00116 1.03048 D2833 1.66731 0.00386 0.00229 0.00000 0.00232 1.66963 D2834 -0.35946 0.00159 0.00102 0.00000 0.00103 -0.35843 D2835 -1.47084 -0.00168 -0.00115 0.00000 -0.00112 -1.47196 D2836 0.02794 0.00012 0.00016 0.00000 0.00017 0.02811 D2837 0.23844 0.00141 0.00099 0.00000 0.00101 0.23945 D2838 -1.55261 -0.01173 -0.00732 0.00000 -0.00729 -1.55991 D2839 0.96893 0.00169 0.00126 0.00000 0.00128 0.97021 D2840 0.25831 0.01379 0.00844 0.00000 0.00847 0.26677 D2841 -0.85308 0.01052 0.00627 0.00000 0.00632 -0.84676 D2842 0.64571 0.01232 0.00758 0.00000 0.00761 0.65331 D2843 0.85621 0.01360 0.00841 0.00000 0.00844 0.86465 D2844 -0.93485 0.00046 0.00010 0.00000 0.00014 -0.93471 D2845 1.58670 0.01388 0.00868 0.00000 0.00871 1.59541 D2846 -0.01183 -0.00027 -0.00014 0.00000 -0.00010 -0.01193 D2847 2.74231 0.01436 0.00903 0.00000 0.00902 2.75133 D2848 2.42425 -0.00403 -0.00231 0.00000 -0.00231 2.42194 D2849 0.69676 0.00684 0.00410 0.00000 0.00412 0.70088 D2850 1.23264 -0.00205 -0.00121 0.00000 -0.00118 1.23145 D2851 -1.19700 -0.00272 -0.00179 0.00000 -0.00176 -1.19876 D2852 1.55715 0.01192 0.00738 0.00000 0.00736 1.56451 D2853 1.23909 -0.00647 -0.00396 0.00000 -0.00397 1.23511 D2854 -0.48840 0.00440 0.00246 0.00000 0.00245 -0.48595 D2855 0.04747 -0.00449 -0.00286 0.00000 -0.00285 0.04463 D2856 -2.39990 -0.00149 -0.00117 0.00000 -0.00113 -2.40103 D2857 0.35425 0.01314 0.00801 0.00000 0.00799 0.36223 D2858 0.03618 -0.00525 -0.00333 0.00000 -0.00334 0.03284 D2859 -1.69131 0.00562 0.00308 0.00000 0.00309 -1.68822 D2860 -1.15543 -0.00326 -0.00223 0.00000 -0.00221 -1.15765 D2861 -2.74859 -0.01375 -0.00841 0.00000 -0.00827 -2.75686 D2862 0.00556 0.00088 0.00076 0.00000 0.00085 0.00641 D2863 -0.31250 -0.01751 -0.01058 0.00000 -0.01048 -0.32298 D2864 -2.03999 -0.00664 -0.00417 0.00000 -0.00405 -2.04404 D2865 -1.50412 -0.01553 -0.00948 0.00000 -0.00935 -1.51347 D2866 -0.60630 -0.00743 -0.00435 0.00000 -0.00434 -0.61064 D2867 2.14785 0.00720 0.00482 0.00000 0.00478 2.15263 D2868 1.82978 -0.01119 -0.00652 0.00000 -0.00655 1.82324 D2869 0.10230 -0.00032 -0.00011 0.00000 -0.00012 0.10218 D2870 0.63817 -0.00920 -0.00542 0.00000 -0.00542 0.63275 D2871 2.06683 -0.03763 -0.02336 0.00000 -0.02296 2.04387 D2872 0.37763 0.00603 0.00376 0.00000 0.00372 0.38135 D2873 -0.19056 -0.00820 -0.00514 0.00000 -0.00517 -0.19573 D2874 1.50153 0.00274 0.00179 0.00000 0.00175 1.50328 D2875 0.93333 -0.01149 -0.00712 0.00000 -0.00714 0.92619 D2876 -0.03470 0.00139 0.00082 0.00000 0.00082 -0.03388 D2877 -0.60289 -0.01284 -0.00808 0.00000 -0.00807 -0.61096 D2878 -0.27222 0.00141 0.00082 0.00000 0.00083 -0.27139 D2879 -0.84041 -0.01282 -0.00808 0.00000 -0.00806 -0.84847 D2880 -1.03292 0.00479 0.00293 0.00000 0.00295 -1.02997 D2881 -1.60111 -0.00944 -0.00597 0.00000 -0.00594 -1.60706 D2882 1.53791 0.01207 0.00750 0.00000 0.00750 1.54541 D2883 0.96972 -0.00216 -0.00140 0.00000 -0.00139 0.96833 D2884 -1.98917 0.02737 0.01700 0.00000 0.01676 -1.97241 D2885 -0.00704 0.00156 0.00101 0.00000 0.00100 -0.00604 D2886 0.81617 0.00188 0.00129 0.00000 0.00127 0.81743 D2887 1.81206 0.00152 0.00095 0.00000 0.00093 1.81299 D2888 0.58976 0.00720 0.00446 0.00000 0.00443 0.59419 D2889 2.52432 0.01255 0.00802 0.00000 0.00797 2.53229 D2890 -0.62754 -0.00061 -0.00025 0.00000 -0.00025 -0.62779 D2891 0.19567 -0.00030 0.00003 0.00000 0.00002 0.19569 D2892 1.19156 -0.00066 -0.00031 0.00000 -0.00032 1.19124 D2893 -0.03074 0.00502 0.00320 0.00000 0.00318 -0.02755 D2894 1.90382 0.01037 0.00676 0.00000 0.00673 1.91055 D2895 -1.90283 0.00113 0.00074 0.00000 0.00074 -1.90209 D2896 -1.07962 0.00145 0.00102 0.00000 0.00101 -1.07862 D2897 -0.08372 0.00109 0.00068 0.00000 0.00067 -0.08306 D2898 -1.30603 0.00677 0.00420 0.00000 0.00417 -1.30186 D2899 0.62853 0.01212 0.00776 0.00000 0.00771 0.63625 D2900 -0.98792 0.00429 0.00272 0.00000 0.00270 -0.98522 D2901 -0.16471 0.00461 0.00300 0.00000 0.00297 -0.16174 D2902 0.83119 0.00425 0.00267 0.00000 0.00263 0.83381 D2903 -0.39112 0.00993 0.00618 0.00000 0.00613 -0.38499 D2904 1.54344 0.01528 0.00974 0.00000 0.00967 1.55312 D2905 -2.53922 -0.00951 -0.00596 0.00000 -0.00595 -2.54517 D2906 -1.71601 -0.00919 -0.00568 0.00000 -0.00568 -1.72169 D2907 -0.72011 -0.00955 -0.00601 0.00000 -0.00602 -0.72614 D2908 -1.94242 -0.00387 -0.00250 0.00000 -0.00252 -1.94493 D2909 -0.00785 0.00148 0.00106 0.00000 0.00102 -0.00683 D2910 -0.42714 -0.00103 -0.00066 0.00000 -0.00064 -0.42778 D2911 -1.53453 -0.00163 -0.00117 0.00000 -0.00113 -1.53566 D2912 0.90256 -0.00186 -0.00113 0.00000 -0.00115 0.90141 D2913 0.21577 0.00196 0.00123 0.00000 0.00122 0.21698 D2914 -0.00794 -0.00126 -0.00082 0.00000 -0.00081 -0.00874 D2915 -1.54568 -0.01496 -0.00947 0.00000 -0.00950 -1.55518 D2916 0.18933 0.01070 0.00668 0.00000 0.00668 0.19600 D2917 -0.91806 0.01010 0.00617 0.00000 0.00618 -0.91188 D2918 1.51903 0.00987 0.00621 0.00000 0.00617 1.52519 D2919 0.83224 0.01369 0.00857 0.00000 0.00853 0.84077 D2920 0.60853 0.01047 0.00652 0.00000 0.00651 0.61504 D2921 -0.92921 -0.00323 -0.00213 0.00000 -0.00218 -0.93139 D2922 1.83940 -0.03193 -0.02015 0.00000 -0.01976 1.81964 Item Value Threshold Converged? Maximum Force 0.251559 0.000450 NO RMS Force 0.026949 0.000300 NO Maximum Displacement 0.182979 0.001800 NO RMS Displacement 0.015130 0.001200 NO Predicted change in Energy=-1.664647D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.839834 2.965631 1.415326 2 34 0 1.776315 3.062879 1.373967 3 48 0 1.245049 3.845182 -0.457771 4 48 0 1.077882 1.126342 1.559927 5 34 0 4.594639 3.772769 -0.366969 6 34 0 4.456002 1.010089 1.639089 7 48 0 3.887255 2.577001 -1.927457 8 48 0 3.779463 -0.092876 0.009512 9 34 0 1.853232 2.640068 -2.011326 10 34 0 1.713122 -0.041390 -0.018296 11 48 0 1.058743 0.773425 -1.787377 12 34 0 4.523301 0.702522 -1.761275 13 48 0 3.766749 -0.407702 -3.316246 14 34 0 4.386688 -2.066067 0.230000 15 34 0 1.654309 -0.429817 -3.375867 16 48 0 0.997050 -1.956256 0.160060 17 48 0 0.912506 -2.328127 -3.075239 18 34 0 1.712498 -3.211005 -1.398066 19 34 0 4.355789 -2.413372 -3.174054 20 48 0 3.685714 -3.145521 -1.331213 21 48 0 3.633848 -2.832478 1.984912 22 34 0 1.560726 -2.824630 1.963381 23 48 0 0.894208 -1.634791 3.510171 24 34 0 4.316371 -1.749474 3.644394 25 48 0 3.661006 0.240763 3.380092 26 34 0 1.555222 0.306285 3.375629 27 48 0 -1.280070 3.121520 1.372220 28 34 0 -3.349999 3.226666 1.336279 29 48 0 -3.879508 4.001046 -0.487675 30 48 0 -4.041839 1.286479 1.517572 31 34 0 -0.819982 3.894786 -0.440375 32 34 0 -0.982077 1.179335 1.609999 33 48 0 -1.483288 2.722891 -1.975036 34 48 0 -1.634497 0.078122 0.003191 35 34 0 -3.364826 2.780554 -2.055470 36 34 0 -3.696991 0.159080 -0.030329 37 48 0 -4.340320 0.976830 -1.786492 38 34 0 -0.988378 0.804428 -1.787505 39 48 0 -1.711965 -0.325371 -3.326110 40 34 0 -1.054506 -1.903456 0.161858 41 34 0 -3.793362 -0.251674 -3.362806 42 48 0 -4.429952 -1.729331 0.185107 43 48 0 -4.540888 -2.130335 -3.029467 44 34 0 -3.771427 -3.007579 -1.352091 45 34 0 -1.147241 -2.378734 -3.195131 46 48 0 -1.800479 -3.114908 -1.370729 47 48 0 -1.734421 -2.724731 1.912385 48 34 0 -3.892770 -2.615157 1.982964 49 48 0 -4.521872 -1.411587 3.524711 50 34 0 -1.173501 -1.617640 3.560414 51 48 0 -1.711197 0.444810 3.369617 52 34 0 -3.828813 0.510258 3.403599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0104101 0.0072207 0.0071948 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 11432.6901161457 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33176 LenP2D= 73980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1481.96027279 A.U. after 39 cycles Convg = 0.8605D-08 -V/T = 2.2768 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33176 LenP2D= 73980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.076466916 -0.199790372 -0.112554968 2 34 -0.144571587 -0.262727134 0.102474646 3 48 0.139927601 -0.216460113 -0.110987111 4 48 0.017506119 -0.006866480 -0.048110943 5 34 0.126890630 -0.228067376 -0.162999268 6 34 -0.013135044 -0.013986226 -0.279664252 7 48 0.240802830 -0.104859698 -0.101144880 8 48 0.003943116 -0.005093746 -0.054990939 9 34 0.305848884 -0.023315112 0.119333137 10 34 -0.007237754 -0.005757451 0.005638132 11 48 0.026983725 0.019916323 -0.026570536 12 34 -0.008681864 0.070345529 -0.321118502 13 48 0.212509319 0.029127396 -0.058580351 14 34 -0.023686994 -0.011134813 -0.297312328 15 34 0.289722231 0.015911668 0.065081834 16 48 0.010710476 0.059826881 -0.050686065 17 48 0.108180700 0.179174987 -0.069672486 18 34 -0.160750466 0.249700551 0.186148913 19 34 0.139897288 0.221157674 -0.157511248 20 48 -0.048324475 0.207845827 -0.198862392 21 48 -0.132659964 0.159389101 -0.103921812 22 34 -0.151691042 0.255259673 0.092219631 23 48 -0.229437937 0.011122161 -0.103804438 24 34 -0.248054229 -0.006304077 -0.159439266 25 48 -0.140993974 -0.149882661 -0.072962750 26 34 -0.185002596 -0.254185968 0.063193783 27 48 -0.110065656 -0.306101047 -0.118235886 28 34 -0.143113861 -0.260200119 0.147751867 29 48 0.122562847 -0.222666913 0.147717275 30 48 -0.062297173 -0.138932338 0.205000562 31 34 0.188878994 -0.276552785 0.095433172 32 34 -0.068004256 0.067580970 0.020740250 33 48 0.280546351 -0.066231132 -0.302856074 34 48 -0.026597611 0.012170136 -0.021329894 35 34 0.290776546 0.009184962 0.365442973 36 34 0.061739866 0.103344324 0.054993080 37 48 0.044660109 -0.019508793 0.278070288 38 34 0.002185893 0.071759569 -0.007146230 39 48 0.216797559 0.075363205 -0.081314012 40 34 0.026243210 0.026405969 0.033447013 41 34 0.288434360 0.017685813 0.121490986 42 48 -0.011568281 0.055792447 0.237639604 43 48 0.107447284 0.192086891 0.193995960 44 34 -0.163454005 0.226571512 0.213218615 45 34 0.178121017 0.221122949 0.116702568 46 48 -0.116281509 0.207202452 -0.200111113 47 48 -0.133147723 0.216857039 -0.026876105 48 34 -0.147579477 0.238816117 0.063024311 49 48 -0.234491792 0.011841279 0.148634119 50 34 -0.276478054 -0.045299810 0.122797442 51 48 -0.185253824 -0.152738696 -0.072220620 52 34 -0.182288890 -0.255900544 0.120794310 ------------------------------------------------------------------- Cartesian Forces: Max 0.365442973 RMS 0.157570169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.192017394 RMS 0.023533324 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99946. Iteration 1 RMS(Cart)= 0.01513496 RMS(Int)= 0.00034671 Iteration 2 RMS(Cart)= 0.00003846 RMS(Int)= 0.00015215 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00015215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90460 0.09046 0.06627 0.00000 0.06667 3.97127 R2 6.27179 0.10950 0.08250 0.00000 0.08212 6.35391 R3 6.27670 0.11422 0.08512 0.00000 0.08480 6.36150 R4 3.96292 0.12649 0.09746 0.00000 0.09867 4.06160 R5 3.89755 0.08755 0.06268 0.00000 0.06338 3.96093 R6 6.36012 0.11421 0.08855 0.00000 0.08786 6.44798 R7 6.36207 0.11974 0.08970 0.00000 0.08929 6.45136 R8 6.35723 0.11902 0.08722 0.00000 0.08695 6.44419 R9 3.89554 0.08426 0.06145 0.00000 0.06177 3.95731 R10 3.90610 0.09329 0.06707 0.00000 0.06749 3.97358 R11 5.77680 0.07496 0.05658 0.00000 0.05599 5.83279 R12 6.40590 0.12956 0.09501 0.00000 0.09476 6.50066 R13 6.19574 0.10709 0.07963 0.00000 0.07928 6.27502 R14 3.88922 0.08337 0.05821 0.00000 0.05873 3.94795 R15 6.33503 0.12740 0.09235 0.00000 0.09219 6.42722 R16 6.04972 0.11862 0.08799 0.00000 0.08772 6.13744 R17 3.90361 0.09176 0.06574 0.00000 0.06609 3.96970 R18 6.26907 0.11298 0.08111 0.00000 0.08086 6.34993 R19 6.32108 0.13110 0.09602 0.00000 0.09583 6.41691 R20 3.89940 0.07160 0.05235 0.00000 0.05210 3.95150 R21 6.36065 0.12245 0.08930 0.00000 0.08896 6.44961 R22 6.39961 0.12013 0.08756 0.00000 0.08718 6.48679 R23 6.39751 0.11877 0.08690 0.00000 0.08661 6.48412 R24 6.20158 0.10834 0.08127 0.00000 0.08094 6.28252 R25 3.87146 0.11658 0.08861 0.00000 0.08925 3.96070 R26 5.84775 0.10259 0.07440 0.00000 0.07415 5.92190 R27 3.89519 0.08397 0.06117 0.00000 0.06124 3.95644 R28 6.23300 0.11354 0.08268 0.00000 0.08246 6.31546 R29 6.41350 0.10611 0.07750 0.00000 0.07731 6.49081 R30 3.94830 0.11904 0.08982 0.00000 0.09123 4.03952 R31 3.93216 0.10988 0.08101 0.00000 0.08180 4.01396 R32 3.89805 0.08749 0.06300 0.00000 0.06382 3.96187 R33 6.23659 0.12184 0.09239 0.00000 0.09194 6.32853 R34 3.84886 0.07878 0.05568 0.00000 0.05614 3.90500 R35 6.34481 0.11974 0.08945 0.00000 0.08915 6.43396 R36 3.75378 0.11127 0.08197 0.00000 0.08309 3.83687 R37 6.22512 0.12548 0.09165 0.00000 0.09151 6.31663 R38 3.90638 0.09079 0.06706 0.00000 0.06709 3.97347 R39 6.37530 0.13239 0.09679 0.00000 0.09661 6.47191 R40 3.92847 0.10979 0.07911 0.00000 0.08001 4.00847 R41 6.31291 0.11160 0.08381 0.00000 0.08331 6.39623 R42 3.92355 0.10662 0.07648 0.00000 0.07732 4.00086 R43 6.33458 0.13095 0.09541 0.00000 0.09527 6.42984 R44 6.30302 0.11382 0.08537 0.00000 0.08484 6.38786 R45 6.38851 0.11214 0.08375 0.00000 0.08320 6.47171 R46 6.40451 0.11279 0.08549 0.00000 0.08504 6.48955 R47 3.85695 0.10884 0.08136 0.00000 0.08197 3.93892 R48 3.88282 0.07516 0.05450 0.00000 0.05429 3.93711 R49 3.87799 0.07208 0.05194 0.00000 0.05172 3.92971 R50 6.28623 0.11107 0.08307 0.00000 0.08279 6.36902 R51 3.93035 0.10777 0.07994 0.00000 0.08047 4.01083 R52 6.33762 0.12115 0.08794 0.00000 0.08758 6.42520 R53 6.35229 0.11646 0.08459 0.00000 0.08430 6.43659 R54 6.06409 0.10434 0.07466 0.00000 0.07444 6.13853 R55 6.25129 0.11741 0.08552 0.00000 0.08529 6.33657 R56 3.86894 0.06702 0.04721 0.00000 0.04708 3.91602 R57 6.33886 0.10885 0.07758 0.00000 0.07748 6.41634 R58 3.88333 0.07919 0.05523 0.00000 0.05607 3.93940 R59 3.99374 0.06934 0.04973 0.00000 0.05010 4.04385 R60 6.51690 0.11017 0.08194 0.00000 0.08159 6.59849 R61 3.95937 0.12516 0.09559 0.00000 0.09680 4.05617 R62 6.39236 0.11018 0.08563 0.00000 0.08474 6.47710 R63 3.82359 0.09335 0.06774 0.00000 0.06850 3.89209 R64 3.88837 0.08125 0.05785 0.00000 0.05859 3.94696 R65 3.89313 0.08549 0.06028 0.00000 0.06083 3.95396 R66 6.15616 0.11191 0.08108 0.00000 0.08088 6.23704 R67 4.01495 0.08303 0.05931 0.00000 0.05967 4.07462 R68 6.22955 0.12087 0.09058 0.00000 0.09036 6.31991 R69 6.28190 0.11462 0.08576 0.00000 0.08542 6.36731 R70 3.92944 0.10653 0.07948 0.00000 0.08006 4.00950 R71 6.36284 0.12183 0.09019 0.00000 0.08996 6.45280 R72 6.29263 0.11306 0.08207 0.00000 0.08186 6.37449 R73 3.87817 0.07285 0.05214 0.00000 0.05213 3.93030 R74 6.41170 0.09775 0.06867 0.00000 0.06843 6.48013 R75 6.30221 0.10790 0.07831 0.00000 0.07817 6.38039 R76 3.88768 0.08166 0.05740 0.00000 0.05793 3.94561 R77 6.38057 0.11827 0.08827 0.00000 0.08803 6.46860 R78 6.25662 0.11743 0.08510 0.00000 0.08501 6.34163 R79 3.90012 0.09237 0.06397 0.00000 0.06451 3.96463 R80 6.23457 0.11561 0.08353 0.00000 0.08334 6.31791 R81 3.73303 0.10745 0.07971 0.00000 0.08046 3.81349 R82 3.95540 0.12175 0.09354 0.00000 0.09483 4.05023 R83 6.29519 0.11498 0.08405 0.00000 0.08386 6.37905 R84 3.91787 0.07992 0.05689 0.00000 0.05738 3.97526 R85 6.34298 0.11047 0.08262 0.00000 0.08225 6.42523 R86 3.96060 0.12360 0.09619 0.00000 0.09731 4.05791 R87 6.37823 0.10707 0.08276 0.00000 0.08194 6.46017 R88 3.89693 0.08658 0.06229 0.00000 0.06285 3.95977 R89 6.32135 0.10346 0.07682 0.00000 0.07647 6.39782 R90 3.88329 0.08009 0.05514 0.00000 0.05579 3.93909 R91 6.16716 0.11910 0.08779 0.00000 0.08770 6.25487 R92 3.90869 0.09545 0.06850 0.00000 0.06904 3.97773 R93 6.30518 0.11318 0.08266 0.00000 0.08247 6.38765 R94 3.99104 0.11734 0.08751 0.00000 0.08868 4.07971 R95 3.98129 0.06562 0.04604 0.00000 0.04645 4.02774 R96 3.91723 0.10077 0.07307 0.00000 0.07374 3.99097 R97 6.26462 0.10500 0.07874 0.00000 0.07842 6.34305 R98 6.27203 0.11456 0.08266 0.00000 0.08236 6.35439 R99 3.82413 0.11120 0.08368 0.00000 0.08420 3.90833 R100 3.74024 0.06864 0.04880 0.00000 0.04864 3.78888 R101 6.38166 0.13313 0.09543 0.00000 0.09510 6.47676 R102 6.34175 0.12762 0.09131 0.00000 0.09104 6.43279 R103 6.36370 0.11421 0.08193 0.00000 0.08161 6.44531 R104 3.87595 0.07269 0.05118 0.00000 0.05169 3.92764 R105 3.90759 0.09674 0.06796 0.00000 0.06860 3.97619 R106 6.38499 0.11845 0.08400 0.00000 0.08383 6.46882 R107 5.78584 0.07593 0.06044 0.00000 0.05986 5.84571 R108 5.85138 0.12200 0.09170 0.00000 0.09127 5.94265 R109 3.87853 0.07950 0.05359 0.00000 0.05639 3.93492 R110 6.28036 0.13241 0.09278 0.00000 0.09245 6.37282 R111 5.78829 0.08384 0.06177 0.00000 0.06138 5.84967 R112 5.83946 0.10922 0.07967 0.00000 0.07952 5.91898 R113 3.67694 0.09108 0.06631 0.00000 0.06661 3.74354 R114 6.29645 0.12104 0.08601 0.00000 0.08590 6.38235 R115 6.27355 0.12308 0.08752 0.00000 0.08747 6.36102 R116 6.41912 0.10121 0.07365 0.00000 0.07338 6.49250 R117 5.84606 0.10809 0.07867 0.00000 0.07854 5.92460 R118 3.87509 0.10949 0.08077 0.00000 0.08145 3.95654 R119 3.85824 0.05836 0.04111 0.00000 0.03995 3.89818 R120 3.88207 0.07440 0.05417 0.00000 0.05410 3.93617 R121 3.85773 0.05731 0.04125 0.00000 0.04106 3.89879 R122 6.24784 0.12724 0.09093 0.00000 0.09054 6.33838 R123 3.56051 0.19202 0.15050 0.00000 0.15186 3.71236 R124 6.33746 0.13629 0.10058 0.00000 0.10040 6.43786 R125 3.76079 0.07798 0.05577 0.00000 0.05573 3.81652 R126 6.31564 0.11742 0.08373 0.00000 0.08348 6.39912 R127 3.90106 0.08875 0.06433 0.00000 0.06454 3.96560 R128 6.36142 0.12193 0.08959 0.00000 0.08968 6.45111 R129 3.85040 0.08036 0.05893 0.00000 0.05878 3.90917 R130 6.33919 0.11770 0.08389 0.00000 0.08369 6.42288 R131 3.91325 0.07132 0.05160 0.00000 0.05148 3.96473 R132 6.30006 0.10718 0.07716 0.00000 0.07697 6.37703 R133 6.57631 0.10896 0.07655 0.00000 0.07620 6.65251 R134 6.41144 0.11315 0.08094 0.00000 0.08074 6.49218 R135 6.40089 0.12194 0.08811 0.00000 0.08802 6.48891 R136 3.90829 0.05067 0.02558 0.00000 0.02724 3.93553 R137 3.85740 0.05775 0.04113 0.00000 0.04105 3.89845 R138 3.84954 0.05355 0.03693 0.00000 0.03674 3.88629 R139 6.26022 0.13020 0.09698 0.00000 0.09701 6.35723 R140 3.91550 0.10053 0.07221 0.00000 0.07302 3.98852 R141 6.32947 0.11938 0.08384 0.00000 0.08393 6.41340 R142 6.33543 0.10467 0.07574 0.00000 0.07557 6.41100 R143 3.85770 0.05839 0.04123 0.00000 0.04101 3.89871 R144 3.93635 0.11124 0.08344 0.00000 0.08426 4.02060 R145 6.36608 0.11493 0.08590 0.00000 0.08559 6.45166 R146 4.03197 0.08556 0.06039 0.00000 0.06077 4.09274 R147 6.43974 0.12732 0.09057 0.00000 0.09033 6.53007 R148 3.95170 0.04862 0.03288 0.00000 0.03256 3.98426 R149 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0.00000 0.00078 -1.56232 D1900 -1.59468 0.00092 0.00051 0.00000 0.00054 -1.59414 D1901 -0.98907 0.00137 0.00109 0.00000 0.00110 -0.98796 D1902 -2.07621 -0.00064 -0.00088 0.00000 -0.00079 -2.07700 D1903 -0.62265 0.00184 0.00117 0.00000 0.00116 -0.62149 D1904 3.13767 -0.01950 -0.01421 0.00000 -0.01413 3.12354 D1905 -3.12938 0.00258 0.00132 0.00000 0.00137 -3.12800 D1906 -1.61047 -0.01411 -0.01029 0.00000 -0.01024 -1.62071 D1907 -1.00486 -0.01366 -0.00971 0.00000 -0.00968 -1.01453 D1908 -2.09200 -0.01567 -0.01167 0.00000 -0.01157 -2.10357 D1909 -0.63844 -0.01319 -0.00963 0.00000 -0.00962 -0.64806 D1910 3.12188 -0.03454 -0.02500 0.00000 -0.02491 3.09697 D1911 3.13802 -0.01246 -0.00948 0.00000 -0.00941 3.12861 D1912 -0.47762 -0.00050 0.00007 0.00000 0.00002 -0.47760 D1913 0.12799 -0.00005 0.00065 0.00000 0.00058 0.12857 D1914 -0.95915 -0.00206 -0.00131 0.00000 -0.00131 -0.96046 D1915 0.49440 0.00042 0.00074 0.00000 0.00064 0.49504 D1916 -2.02846 -0.02092 -0.01464 0.00000 -0.01465 -2.04311 D1917 -2.01232 0.00116 0.00088 0.00000 0.00085 -2.01147 D1918 0.25062 0.01386 0.00963 0.00000 0.00968 0.26029 D1919 0.85623 0.01431 0.01021 0.00000 0.01024 0.86647 D1920 -0.23091 0.01230 0.00825 0.00000 0.00835 -0.22257 D1921 1.22264 0.01478 0.01029 0.00000 0.01030 1.23294 D1922 -1.30022 -0.00657 -0.00508 0.00000 -0.00499 -1.30522 D1923 -1.28408 0.01551 0.01044 0.00000 0.01051 -1.27357 D1924 -0.93874 -0.00138 -0.00114 0.00000 -0.00108 -0.93982 D1925 0.37097 0.00113 0.00081 0.00000 0.00078 0.37174 D1926 -0.58399 0.00249 0.00156 0.00000 0.00159 -0.58240 D1927 0.01497 0.00070 0.00037 0.00000 0.00038 0.01535 D1928 1.57709 -0.00261 -0.00172 0.00000 -0.00172 1.57537 D1929 1.59796 0.02168 0.01614 0.00000 0.01607 1.61403 D1930 -0.44394 0.00017 -0.00092 0.00000 -0.00078 -0.44472 D1931 0.86576 0.00268 0.00103 0.00000 0.00108 0.86684 D1932 -0.08919 0.00404 0.00179 0.00000 0.00189 -0.08730 D1933 0.50976 0.00225 0.00059 0.00000 0.00068 0.51045 D1934 2.07189 -0.00107 -0.00149 0.00000 -0.00141 2.07048 D1935 2.09276 0.02322 0.01637 0.00000 0.01638 2.10913 D1936 -1.19426 -0.01596 -0.01129 0.00000 -0.01124 -1.20549 D1937 0.11544 -0.01345 -0.00934 0.00000 -0.00937 0.10607 D1938 -0.83951 -0.01209 -0.00858 0.00000 -0.00857 -0.84808 D1939 -0.24055 -0.01388 -0.00977 0.00000 -0.00977 -0.25033 D1940 1.32157 -0.01719 -0.01186 0.00000 -0.01187 1.30970 D1941 1.34244 0.00709 0.00600 0.00000 0.00592 1.34835 D1942 0.63394 -0.00194 -0.00125 0.00000 -0.00123 0.63271 D1943 1.94364 0.00057 0.00070 0.00000 0.00063 1.94427 D1944 0.98869 0.00193 0.00145 0.00000 0.00144 0.99013 D1945 1.58764 0.00014 0.00026 0.00000 0.00023 1.58787 D1946 -3.13342 -0.00317 -0.00183 0.00000 -0.00186 -3.13528 D1947 -3.11255 0.02112 0.01603 0.00000 0.01592 -3.09663 D1948 0.63324 0.01469 0.01103 0.00000 0.01100 0.64425 D1949 1.94294 0.01720 0.01298 0.00000 0.01286 1.95581 D1950 0.98799 0.01856 0.01373 0.00000 0.01367 1.00166 D1951 1.58695 0.01676 0.01254 0.00000 0.01246 1.59941 D1952 -3.13412 0.01345 0.01045 0.00000 0.01037 -3.12375 D1953 -3.11325 0.03774 0.02831 0.00000 0.02816 -3.08509 D1954 1.02033 0.02021 0.01662 0.00000 0.01658 1.03691 D1955 1.65768 0.01298 0.00904 0.00000 0.00916 1.66684 D1956 1.00697 0.00884 0.00871 0.00000 0.00858 1.01555 D1957 1.64432 0.00161 0.00113 0.00000 0.00116 1.64548 D1958 -0.15612 0.00785 0.00761 0.00000 0.00757 -0.14855 D1959 0.48122 0.00061 0.00003 0.00000 0.00016 0.48138 D1960 -0.88897 0.00442 0.00516 0.00000 0.00508 -0.88389 D1961 -0.25162 -0.00281 -0.00242 0.00000 -0.00234 -0.25396 D1962 -0.60327 0.00823 0.00827 0.00000 0.00814 -0.59513 D1963 0.03408 0.00099 0.00069 0.00000 0.00072 0.03480 D1964 -1.54802 0.00841 0.00813 0.00000 0.00797 -1.54005 D1965 -0.91067 0.00118 0.00055 0.00000 0.00056 -0.91011 D1966 -1.00848 -0.01089 -0.00737 0.00000 -0.00746 -1.01594 D1967 -1.60703 -0.00824 -0.00572 0.00000 -0.00589 -1.61291 D1968 -0.61734 -0.00731 -0.00506 0.00000 -0.00518 -0.62252 D1969 0.70606 -0.01093 -0.00734 0.00000 -0.00745 0.69861 D1970 1.11918 0.00062 0.00003 0.00000 -0.00017 1.11901 D1971 0.19334 -0.00107 -0.00020 0.00000 -0.00017 0.19318 D1972 -0.40520 0.00158 0.00144 0.00000 0.00141 -0.40380 D1973 0.58448 0.00251 0.00211 0.00000 0.00212 0.58660 D1974 1.90788 -0.00112 -0.00018 0.00000 -0.00016 1.90773 D1975 2.32101 0.01044 0.00720 0.00000 0.00712 2.32813 D1976 -1.02008 -0.00247 -0.00178 0.00000 -0.00174 -1.02182 D1977 -1.61863 0.00018 -0.00014 0.00000 -0.00017 -1.61879 D1978 -0.62894 0.00110 0.00053 0.00000 0.00054 -0.62840 D1979 0.69446 -0.00252 -0.00176 0.00000 -0.00173 0.69273 D1980 1.10759 0.00903 0.00562 0.00000 0.00555 1.11313 D1981 0.84241 0.00301 0.00251 0.00000 0.00218 0.84460 D1982 0.24387 0.00566 0.00415 0.00000 0.00376 0.24763 D1983 1.23355 0.00659 0.00482 0.00000 0.00447 1.23802 D1984 2.55696 0.00296 0.00253 0.00000 0.00219 2.55915 D1985 2.97008 0.01452 0.00991 0.00000 0.00947 2.97955 D1986 0.56125 -0.00405 -0.00301 0.00000 -0.00296 0.55829 D1987 -0.03730 -0.00140 -0.00136 0.00000 -0.00138 -0.03868 D1988 0.95238 -0.00047 -0.00070 0.00000 -0.00067 0.95171 D1989 2.27579 -0.00410 -0.00298 0.00000 -0.00294 2.27284 D1990 2.68891 0.00746 0.00439 0.00000 0.00434 2.69324 D1991 3.14126 0.00073 0.00099 0.00000 0.00042 -3.14150 D1992 -2.01893 0.01538 0.01162 0.00000 0.01086 -2.00806 D1993 3.08777 -0.00114 -0.00100 0.00000 -0.00102 3.08675 D1994 1.96707 -0.00818 -0.00604 0.00000 -0.00603 1.96104 D1995 -2.07843 0.00750 0.00503 0.00000 0.00500 -2.07343 D1996 0.63755 0.00662 0.00481 0.00000 0.00480 0.64235 D1997 -3.12512 0.01050 0.00621 0.00000 0.00619 -3.11893 D1998 2.57032 0.00570 0.00472 0.00000 0.00478 2.57511 D1999 1.29952 0.00765 0.00535 0.00000 0.00532 1.30484 D2000 1.59551 0.00639 0.00490 0.00000 0.00490 1.60040 D2001 -0.04785 0.00072 0.00071 0.00000 0.00068 -0.04716 D2002 2.47267 0.00461 0.00210 0.00000 0.00208 2.47475 D2003 1.88493 -0.00019 0.00062 0.00000 0.00067 1.88560 D2004 0.61412 0.00176 0.00125 0.00000 0.00121 0.61533 D2005 0.91011 0.00050 0.00080 0.00000 0.00078 0.91090 D2006 -2.53747 -0.00647 -0.00463 0.00000 -0.00463 -2.54210 D2007 -0.01696 -0.00259 -0.00323 0.00000 -0.00323 -0.02019 D2008 -0.60470 -0.00739 -0.00472 0.00000 -0.00464 -0.60934 D2009 -1.87550 -0.00544 -0.00408 0.00000 -0.00410 -1.87960 D2010 -1.57951 -0.00670 -0.00454 0.00000 -0.00453 -1.58404 D2011 -1.89578 0.00221 0.00136 0.00000 0.00129 -1.89449 D2012 0.62474 0.00609 0.00275 0.00000 0.00268 0.62742 D2013 0.03699 0.00129 0.00126 0.00000 0.00127 0.03827 D2014 -1.23381 0.00324 0.00190 0.00000 0.00181 -1.23200 D2015 -0.93782 0.00198 0.00144 0.00000 0.00139 -0.93643 D2016 -0.76342 -0.00368 -0.00256 0.00000 -0.00257 -0.76599 D2017 1.75709 0.00020 -0.00117 0.00000 -0.00117 1.75592 D2018 1.16935 -0.00460 -0.00266 0.00000 -0.00258 1.16677 D2019 -0.10146 -0.00265 -0.00202 0.00000 -0.00204 -0.10350 D2020 0.19453 -0.00391 -0.00247 0.00000 -0.00246 0.19207 D2021 -1.09543 0.00381 0.00282 0.00000 0.00273 -1.09271 D2022 1.42508 0.00770 0.00421 0.00000 0.00413 1.42920 D2023 0.83734 0.00290 0.00273 0.00000 0.00272 0.84005 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-1.48171 -0.00079 -0.00093 0.00000 -0.00088 -1.48260 D2800 -0.31590 0.00150 0.00114 0.00000 0.00109 -0.31480 D2801 -1.49848 -0.00212 -0.00196 0.00000 -0.00192 -1.50039 D2802 0.36005 0.01192 0.00801 0.00000 0.00791 0.36796 D2803 0.07742 -0.00074 -0.00066 0.00000 -0.00064 0.07678 D2804 -0.91579 0.00132 0.00094 0.00000 0.00097 -0.91482 D2805 0.25003 0.00361 0.00300 0.00000 0.00294 0.25297 D2806 -0.93255 0.00000 -0.00010 0.00000 -0.00007 -0.93262 D2807 0.92597 0.01403 0.00987 0.00000 0.00976 0.93573 D2808 0.64335 0.00137 0.00121 0.00000 0.00121 0.64455 D2809 -0.56233 -0.00163 -0.00162 0.00000 -0.00161 -0.56395 D2810 0.60349 0.00066 0.00044 0.00000 0.00036 0.60384 D2811 -0.57910 -0.00295 -0.00266 0.00000 -0.00265 -0.58174 D2812 1.27943 0.01108 0.00731 0.00000 0.00718 1.28661 D2813 0.99680 -0.00158 -0.00135 0.00000 -0.00137 0.99543 D2814 0.70408 -0.00132 -0.00060 0.00000 -0.00060 0.70348 D2815 1.86990 0.00097 0.00146 0.00000 0.00137 1.87127 D2816 0.68732 -0.00265 -0.00164 0.00000 -0.00163 0.68569 D2817 2.54584 0.01139 0.00833 0.00000 0.00820 2.55404 D2818 2.26322 -0.00127 -0.00033 0.00000 -0.00036 2.26286 D2819 1.03593 0.01679 0.01178 0.00000 0.01182 1.04776 D2820 2.20175 0.01908 0.01384 0.00000 0.01379 2.21555 D2821 1.01917 0.01547 0.01075 0.00000 0.01079 1.02996 D2822 2.87769 0.02950 0.02071 0.00000 0.02062 2.89831 D2823 2.59507 0.01684 0.01205 0.00000 0.01206 2.60713 D2824 0.00889 0.00083 0.00083 0.00000 0.00082 0.00970 D2825 0.64804 0.00687 0.00431 0.00000 0.00432 0.65236 D2826 -0.61789 -0.00422 -0.00284 0.00000 -0.00283 -0.62072 D2827 0.02126 0.00181 0.00064 0.00000 0.00067 0.02193 D2828 -0.97057 0.00112 0.00036 0.00000 0.00034 -0.97023 D2829 -0.33141 0.00716 0.00384 0.00000 0.00384 -0.32757 D2830 1.65792 0.02499 0.01880 0.00000 0.01869 1.67661 D2831 2.29707 0.03103 0.02228 0.00000 0.02220 2.31927 D2832 1.03048 -0.00148 -0.00116 0.00000 -0.00115 1.02933 D2833 1.66963 0.00456 0.00232 0.00000 0.00235 1.67198 D2834 -0.35843 0.00111 0.00103 0.00000 0.00105 -0.35738 D2835 -1.47196 -0.00079 -0.00111 0.00000 -0.00107 -1.47303 D2836 0.02811 0.00014 0.00017 0.00000 0.00019 0.02830 D2837 0.23945 0.00098 0.00101 0.00000 0.00103 0.24048 D2838 -1.55991 -0.01034 -0.00729 0.00000 -0.00725 -1.56716 D2839 0.97021 0.00102 0.00128 0.00000 0.00129 0.97150 D2840 0.26677 0.01169 0.00846 0.00000 0.00849 0.27527 D2841 -0.84676 0.00979 0.00631 0.00000 0.00637 -0.84039 D2842 0.65331 0.01072 0.00760 0.00000 0.00763 0.66094 D2843 0.86465 0.01156 0.00844 0.00000 0.00848 0.87313 D2844 -0.93471 0.00024 0.00014 0.00000 0.00019 -0.93452 D2845 1.59541 0.01160 0.00870 0.00000 0.00874 1.60414 D2846 -0.01193 -0.00037 -0.00010 0.00000 -0.00005 -0.01198 D2847 2.75133 0.01260 0.00902 0.00000 0.00900 2.76033 D2848 2.42194 -0.00382 -0.00231 0.00000 -0.00230 2.41964 D2849 0.70088 0.00578 0.00412 0.00000 0.00413 0.70501 D2850 1.23145 -0.00196 -0.00118 0.00000 -0.00115 1.23030 D2851 -1.19876 -0.00191 -0.00176 0.00000 -0.00173 -1.20049 D2852 1.56451 0.01106 0.00735 0.00000 0.00732 1.57182 D2853 1.23511 -0.00535 -0.00397 0.00000 -0.00398 1.23113 D2854 -0.48595 0.00425 0.00245 0.00000 0.00245 -0.48349 D2855 0.04463 -0.00350 -0.00284 0.00000 -0.00283 0.04179 D2856 -2.40103 -0.00037 -0.00113 0.00000 -0.00109 -2.40212 D2857 0.36223 0.01260 0.00799 0.00000 0.00796 0.37020 D2858 0.03284 -0.00382 -0.00334 0.00000 -0.00334 0.02950 D2859 -1.68822 0.00578 0.00309 0.00000 0.00310 -1.68512 D2860 -1.15765 -0.00196 -0.00221 0.00000 -0.00219 -1.15983 D2861 -2.75686 -0.01282 -0.00827 0.00000 -0.00809 -2.76495 D2862 0.00641 0.00015 0.00085 0.00000 0.00096 0.00737 D2863 -0.32298 -0.01627 -0.01047 0.00000 -0.01034 -0.33333 D2864 -2.04404 -0.00667 -0.00405 0.00000 -0.00391 -2.04795 D2865 -1.51347 -0.01442 -0.00935 0.00000 -0.00919 -1.52266 D2866 -0.61064 -0.00647 -0.00434 0.00000 -0.00432 -0.61496 D2867 2.15263 0.00650 0.00478 0.00000 0.00472 2.15735 D2868 1.82324 -0.00991 -0.00654 0.00000 -0.00658 1.81666 D2869 0.10218 -0.00031 -0.00012 0.00000 -0.00014 0.10204 D2870 0.63275 -0.00806 -0.00542 0.00000 -0.00542 0.62732 D2871 2.04387 -0.03336 -0.02295 0.00000 -0.02245 2.02142 D2872 0.38135 0.00467 0.00372 0.00000 0.00367 0.38502 D2873 -0.19573 -0.00698 -0.00516 0.00000 -0.00519 -0.20092 D2874 1.50328 0.00172 0.00175 0.00000 0.00170 1.50497 D2875 0.92619 -0.00993 -0.00714 0.00000 -0.00717 0.91903 D2876 -0.03388 0.00094 0.00082 0.00000 0.00081 -0.03307 D2877 -0.61096 -0.01070 -0.00807 0.00000 -0.00805 -0.61901 D2878 -0.27139 0.00096 0.00083 0.00000 0.00083 -0.27056 D2879 -0.84847 -0.01069 -0.00806 0.00000 -0.00803 -0.85650 D2880 -1.02997 0.00369 0.00294 0.00000 0.00296 -1.02701 D2881 -1.60706 -0.00796 -0.00594 0.00000 -0.00590 -1.61296 D2882 1.54541 0.01069 0.00749 0.00000 0.00748 1.55289 D2883 0.96833 -0.00096 -0.00139 0.00000 -0.00138 0.96694 D2884 -1.97241 0.02483 0.01675 0.00000 0.01646 -1.95595 D2885 -0.00604 0.00133 0.00100 0.00000 0.00099 -0.00505 D2886 0.81743 0.00149 0.00127 0.00000 0.00124 0.81868 D2887 1.81299 0.00102 0.00093 0.00000 0.00090 1.81389 D2888 0.59419 0.00612 0.00443 0.00000 0.00439 0.59858 D2889 2.53229 0.01022 0.00797 0.00000 0.00791 2.54020 D2890 -0.62779 -0.00063 -0.00025 0.00000 -0.00024 -0.62803 D2891 0.19569 -0.00047 0.00002 0.00000 0.00001 0.19570 D2892 1.19124 -0.00094 -0.00032 0.00000 -0.00033 1.19091 D2893 -0.02755 0.00416 0.00318 0.00000 0.00316 -0.02440 D2894 1.91055 0.00826 0.00672 0.00000 0.00667 1.91722 D2895 -1.90209 0.00101 0.00074 0.00000 0.00074 -1.90136 D2896 -1.07862 0.00118 0.00100 0.00000 0.00099 -1.07763 D2897 -0.08306 0.00070 0.00067 0.00000 0.00064 -0.08241 D2898 -1.30186 0.00580 0.00417 0.00000 0.00413 -1.29772 D2899 0.63625 0.00990 0.00771 0.00000 0.00765 0.64390 D2900 -0.98522 0.00346 0.00270 0.00000 0.00267 -0.98255 D2901 -0.16174 0.00362 0.00297 0.00000 0.00292 -0.15882 D2902 0.83381 0.00315 0.00263 0.00000 0.00258 0.83639 D2903 -0.38499 0.00825 0.00613 0.00000 0.00607 -0.37892 D2904 1.55312 0.01235 0.00967 0.00000 0.00958 1.56270 D2905 -2.54517 -0.00818 -0.00595 0.00000 -0.00594 -2.55111 D2906 -1.72169 -0.00802 -0.00568 0.00000 -0.00569 -1.72738 D2907 -0.72614 -0.00849 -0.00602 0.00000 -0.00603 -0.73217 D2908 -1.94493 -0.00340 -0.00252 0.00000 -0.00254 -1.94748 D2909 -0.00683 0.00071 0.00102 0.00000 0.00098 -0.00586 D2910 -0.42778 -0.00051 -0.00064 0.00000 -0.00061 -0.42839 D2911 -1.53566 -0.00078 -0.00113 0.00000 -0.00108 -1.53674 D2912 0.90141 -0.00138 -0.00115 0.00000 -0.00117 0.90024 D2913 0.21698 0.00184 0.00122 0.00000 0.00119 0.21818 D2914 -0.00874 -0.00080 -0.00081 0.00000 -0.00079 -0.00953 D2915 -1.55518 -0.01286 -0.00949 0.00000 -0.00953 -1.56470 D2916 0.19600 0.00945 0.00667 0.00000 0.00666 0.20267 D2917 -0.91188 0.00918 0.00618 0.00000 0.00620 -0.90568 D2918 1.52519 0.00858 0.00616 0.00000 0.00611 1.53130 D2919 0.84077 0.01180 0.00853 0.00000 0.00847 0.84924 D2920 0.61504 0.00916 0.00650 0.00000 0.00649 0.62153 D2921 -0.93139 -0.00290 -0.00218 0.00000 -0.00225 -0.93364 D2922 1.81964 -0.02870 -0.01975 0.00000 -0.01926 1.80038 Item Value Threshold Converged? Maximum Force 0.192017 0.000450 NO RMS Force 0.023533 0.000300 NO Maximum Displacement 0.183932 0.001800 NO RMS Displacement 0.015147 0.001200 NO Predicted change in Energy=-1.447491D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.885538 2.960159 1.533649 2 34 0 1.787018 3.068538 1.505565 3 48 0 1.258828 3.914887 -0.335642 4 48 0 1.088880 1.088249 1.617522 5 34 0 4.670669 3.869810 -0.248376 6 34 0 4.539329 0.975733 1.700901 7 48 0 3.935301 2.682653 -1.866809 8 48 0 3.834506 -0.092183 0.005450 9 34 0 1.872649 2.760180 -1.964901 10 34 0 1.732630 -0.040568 -0.020716 11 48 0 1.070490 0.844599 -1.786705 12 34 0 4.611006 0.770449 -1.770043 13 48 0 3.815533 -0.299027 -3.372909 14 34 0 4.474581 -2.103831 0.166599 15 34 0 1.677303 -0.317889 -3.455581 16 48 0 1.009811 -1.987009 0.094463 17 48 0 0.927729 -2.253796 -3.194211 18 34 0 1.724999 -3.219684 -1.523623 19 34 0 4.435275 -2.353472 -3.324550 20 48 0 3.740245 -3.139042 -1.455457 21 48 0 3.684003 -2.932183 1.913377 22 34 0 1.580485 -2.946194 1.898917 23 48 0 0.909284 -1.774206 3.501017 24 34 0 4.390841 -1.903054 3.660488 25 48 0 3.706654 0.131528 3.429892 26 34 0 1.576482 0.200002 3.452221 27 48 0 -1.299219 3.113844 1.498174 28 34 0 -3.407629 3.234189 1.478754 29 48 0 -3.932887 4.067926 -0.351219 30 48 0 -4.095712 1.248516 1.583310 31 34 0 -0.841105 3.970190 -0.327816 32 34 0 -1.003448 1.138483 1.672670 33 48 0 -1.501743 2.824523 -1.910935 34 48 0 -1.657660 0.075828 0.004924 35 34 0 -3.462983 2.890275 -2.002940 36 34 0 -3.754404 0.153504 -0.031869 37 48 0 -4.404778 1.046977 -1.773868 38 34 0 -1.001601 0.871664 -1.788264 39 48 0 -1.733202 -0.217504 -3.380396 40 34 0 -1.069388 -1.935988 0.096120 41 34 0 -3.858801 -0.140263 -3.431319 42 48 0 -4.485102 -1.762105 0.128933 43 48 0 -4.599066 -2.056148 -3.131184 44 34 0 -3.842903 -3.015581 -1.463995 45 34 0 -1.165166 -2.306875 -3.330411 46 48 0 -1.817972 -3.107978 -1.488596 47 48 0 -1.754773 -2.825717 1.841865 48 34 0 -3.940392 -2.737343 1.924941 49 48 0 -4.566944 -1.550548 3.519052 50 34 0 -1.194529 -1.760899 3.568162 51 48 0 -1.731081 0.335039 3.428122 52 34 0 -3.876796 0.402461 3.485908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100928 0.0070082 0.0069839 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 11263.7181301252 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33105 LenP2D= 73407. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1483.41885649 A.U. after 32 cycles Convg = 0.3282D-08 -V/T = 2.2804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33105 LenP2D= 73407. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.050986366 -0.169161565 -0.099336873 2 34 -0.129552817 -0.233748804 0.092385932 3 48 0.119412908 -0.188551714 -0.100349220 4 48 0.003254927 -0.009187646 -0.050227280 5 34 0.104993014 -0.192608566 -0.133250778 6 34 -0.009519082 -0.009503275 -0.247339726 7 48 0.193487175 -0.092205167 -0.096825012 8 48 0.003694699 -0.007039480 -0.049784921 9 34 0.270905813 -0.013095394 0.112607599 10 34 -0.005420135 -0.005833146 -0.001264592 11 48 0.033688578 0.015998476 -0.039289613 12 34 -0.007327654 0.051700932 -0.283519777 13 48 0.175055356 0.037665241 -0.055482593 14 34 -0.016970142 -0.009270123 -0.264533712 15 34 0.255957306 0.008893176 0.064199651 16 48 -0.000060299 0.054991664 -0.055037797 17 48 0.094116748 0.153775074 -0.063025048 18 34 -0.144508716 0.223615413 0.156091483 19 34 0.116873558 0.184387055 -0.130791149 20 48 -0.028437134 0.174815753 -0.167487565 21 48 -0.121195664 0.123337096 -0.094397098 22 34 -0.130181801 0.227320968 0.088041755 23 48 -0.197330220 0.013496488 -0.090389722 24 34 -0.208855436 -0.001729730 -0.131646187 25 48 -0.123109355 -0.117706053 -0.070849217 26 34 -0.153450580 -0.230103938 0.065239271 27 48 -0.080021209 -0.275509770 -0.103927243 28 34 -0.132308945 -0.231384812 0.129579738 29 48 0.108084506 -0.194622035 0.121383920 30 48 -0.061417189 -0.123091090 0.173859872 31 34 0.154450608 -0.253662228 0.086651255 32 34 -0.055947357 0.064365097 0.016787655 33 48 0.249639089 -0.052748699 -0.201489380 34 48 -0.021654964 0.008969952 -0.016992443 35 34 0.270055660 -0.004603505 0.261678009 36 34 0.050342170 0.080350039 0.047499639 37 48 0.041954839 -0.001396914 0.245739466 38 34 -0.001358789 0.058505938 -0.000557172 39 48 0.192166308 0.075419520 -0.059971358 40 34 0.021081622 0.018384459 0.029411430 41 34 0.259646226 0.008538668 0.101530627 42 48 -0.027032138 0.051858870 0.208794559 43 48 0.098059918 0.170074213 0.169574141 44 34 -0.149616231 0.212769377 0.166853268 45 34 0.153813276 0.197325969 0.106642880 46 48 -0.090138170 0.188523306 -0.154470927 47 48 -0.125298837 0.182241200 -0.029433408 48 34 -0.126498804 0.215412158 0.063109812 49 48 -0.205263856 0.014358017 0.129562820 50 34 -0.244489398 -0.032433584 0.108483962 51 48 -0.170665416 -0.133114079 -0.065075868 52 34 -0.152117596 -0.234782801 0.111036935 ------------------------------------------------------------------- Cartesian Forces: Max 0.283519777 RMS 0.136469443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.144914272 RMS 0.020549454 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99931. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00184197 RMS(Int)= 0.01505540 Iteration 2 RMS(Cart)= 0.00124296 RMS(Int)= 0.01364963 Iteration 3 RMS(Cart)= 0.00092562 RMS(Int)= 0.01260289 Iteration 4 RMS(Cart)= 0.00072907 RMS(Int)= 0.01177851 Iteration 5 RMS(Cart)= 0.00059590 RMS(Int)= 0.01110477 Iteration 6 RMS(Cart)= 0.00050014 RMS(Int)= 0.01053932 Iteration 7 RMS(Cart)= 0.00042828 RMS(Int)= 0.01005515 Iteration 8 RMS(Cart)= 0.00037257 RMS(Int)= 0.00963399 Iteration 9 RMS(Cart)= 0.00032826 RMS(Int)= 0.00926293 Iteration 10 RMS(Cart)= 0.00029228 RMS(Int)= 0.00893257 Iteration 11 RMS(Cart)= 0.00026255 RMS(Int)= 0.00863580 Iteration 12 RMS(Cart)= 0.00023765 RMS(Int)= 0.00836720 Iteration 13 RMS(Cart)= 0.00021651 RMS(Int)= 0.00812250 Iteration 14 RMS(Cart)= 0.00019839 RMS(Int)= 0.00789829 Iteration 15 RMS(Cart)= 0.00018270 RMS(Int)= 0.00769181 Iteration 16 RMS(Cart)= 0.00016901 RMS(Int)= 0.00750081 Iteration 17 RMS(Cart)= 0.00015697 RMS(Int)= 0.00732343 Iteration 18 RMS(Cart)= 0.00014631 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00013682 RMS(Int)= 0.00700348 Iteration 20 RMS(Cart)= 0.00012833 RMS(Int)= 0.00685846 Iteration 21 RMS(Cart)= 0.00012070 RMS(Int)= 0.00672208 Iteration 22 RMS(Cart)= 0.00011380 RMS(Int)= 0.00659350 Iteration 23 RMS(Cart)= 0.00010754 RMS(Int)= 0.00647199 Iteration 24 RMS(Cart)= 0.00010184 RMS(Int)= 0.00635693 Iteration 25 RMS(Cart)= 0.00009663 RMS(Int)= 0.00624775 Iteration 26 RMS(Cart)= 0.00009185 RMS(Int)= 0.00614397 Iteration 27 RMS(Cart)= 0.00008746 RMS(Int)= 0.00604516 Iteration 28 RMS(Cart)= 0.00008341 RMS(Int)= 0.00595092 Iteration 29 RMS(Cart)= 0.00007967 RMS(Int)= 0.00586091 Iteration 30 RMS(Cart)= 0.00007620 RMS(Int)= 0.00577482 Iteration 31 RMS(Cart)= 0.00007298 RMS(Int)= 0.00569237 Iteration 32 RMS(Cart)= 0.00006998 RMS(Int)= 0.00561331 Iteration 33 RMS(Cart)= 0.00006718 RMS(Int)= 0.00553741 Iteration 34 RMS(Cart)= 0.00006457 RMS(Int)= 0.00546447 Iteration 35 RMS(Cart)= 0.00006212 RMS(Int)= 0.00539430 Iteration 36 RMS(Cart)= 0.00005982 RMS(Int)= 0.00532672 Iteration 37 RMS(Cart)= 0.00005767 RMS(Int)= 0.00526157 Iteration 38 RMS(Cart)= 0.00005564 RMS(Int)= 0.00519873 Iteration 39 RMS(Cart)= 0.00005372 RMS(Int)= 0.00513804 Iteration 40 RMS(Cart)= 0.00005192 RMS(Int)= 0.00507939 Iteration 41 RMS(Cart)= 0.00005021 RMS(Int)= 0.00502267 Iteration 42 RMS(Cart)= 0.00004860 RMS(Int)= 0.00496778 Iteration 43 RMS(Cart)= 0.00004707 RMS(Int)= 0.00491461 Iteration 44 RMS(Cart)= 0.00004562 RMS(Int)= 0.00486307 Iteration 45 RMS(Cart)= 0.00004425 RMS(Int)= 0.00481310 Iteration 46 RMS(Cart)= 0.00004294 RMS(Int)= 0.00476460 Iteration 47 RMS(Cart)= 0.00004170 RMS(Int)= 0.00471751 Iteration 48 RMS(Cart)= 0.00004051 RMS(Int)= 0.00467175 Iteration 49 RMS(Cart)= 0.00003938 RMS(Int)= 0.00462728 Iteration 50 RMS(Cart)= 0.00003830 RMS(Int)= 0.00458402 Iteration 51 RMS(Cart)= 0.00003727 RMS(Int)= 0.00454192 Iteration 52 RMS(Cart)= 0.00003629 RMS(Int)= 0.00450094 Iteration 53 RMS(Cart)= 0.00003535 RMS(Int)= 0.00446102 Iteration 54 RMS(Cart)= 0.00003445 RMS(Int)= 0.00442211 Iteration 55 RMS(Cart)= 0.00003358 RMS(Int)= 0.00438419 Iteration 56 RMS(Cart)= 0.00003276 RMS(Int)= 0.00434720 Iteration 57 RMS(Cart)= 0.00003196 RMS(Int)= 0.00431110 Iteration 58 RMS(Cart)= 0.00003120 RMS(Int)= 0.00427587 Iteration 59 RMS(Cart)= 0.00003047 RMS(Int)= 0.00424146 Iteration 60 RMS(Cart)= 0.00002976 RMS(Int)= 0.00420785 Iteration 61 RMS(Cart)= 0.00002909 RMS(Int)= 0.00417500 Iteration 62 RMS(Cart)= 0.00002844 RMS(Int)= 0.00414290 Iteration 63 RMS(Cart)= 0.00002781 RMS(Int)= 0.00411150 Iteration 64 RMS(Cart)= 0.00002720 RMS(Int)= 0.00408078 Iteration 65 RMS(Cart)= 0.00002662 RMS(Int)= 0.00405072 Iteration 66 RMS(Cart)= 0.00002606 RMS(Int)= 0.00402130 Iteration 67 RMS(Cart)= 0.00002551 RMS(Int)= 0.00399249 Iteration 68 RMS(Cart)= 0.00002499 RMS(Int)= 0.00396428 Iteration 69 RMS(Cart)= 0.00002448 RMS(Int)= 0.00393663 Iteration 70 RMS(Cart)= 0.00002399 RMS(Int)= 0.00390954 Iteration 71 RMS(Cart)= 0.00002352 RMS(Int)= 0.00388299 Iteration 72 RMS(Cart)= 0.00002306 RMS(Int)= 0.00385695 Iteration 73 RMS(Cart)= 0.00002262 RMS(Int)= 0.00383141 Iteration 74 RMS(Cart)= 0.00002219 RMS(Int)= 0.00380636 Iteration 75 RMS(Cart)= 0.00002177 RMS(Int)= 0.00378177 Iteration 76 RMS(Cart)= 0.00002137 RMS(Int)= 0.00375765 Iteration 77 RMS(Cart)= 0.00002098 RMS(Int)= 0.00373396 Iteration 78 RMS(Cart)= 0.00002060 RMS(Int)= 0.00371070 Iteration 79 RMS(Cart)= 0.00002023 RMS(Int)= 0.00368786 Iteration 80 RMS(Cart)= 0.00001988 RMS(Int)= 0.00366542 Iteration 81 RMS(Cart)= 0.00001953 RMS(Int)= 0.00364337 Iteration 82 RMS(Cart)= 0.00001919 RMS(Int)= 0.00362170 Iteration 83 RMS(Cart)= 0.00001887 RMS(Int)= 0.00360040 Iteration 84 RMS(Cart)= 0.00001855 RMS(Int)= 0.00357946 Iteration 85 RMS(Cart)= 0.00001824 RMS(Int)= 0.00355887 Iteration 86 RMS(Cart)= 0.00001794 RMS(Int)= 0.00353862 Iteration 87 RMS(Cart)= 0.00001765 RMS(Int)= 0.00351869 Iteration 88 RMS(Cart)= 0.00001736 RMS(Int)= 0.00349909 Iteration 89 RMS(Cart)= 0.00001709 RMS(Int)= 0.00347980 Iteration 90 RMS(Cart)= 0.00001682 RMS(Int)= 0.00346082 Iteration 91 RMS(Cart)= 0.00001656 RMS(Int)= 0.00344213 Iteration 92 RMS(Cart)= 0.00001630 RMS(Int)= 0.00342373 Iteration 93 RMS(Cart)= 0.00001605 RMS(Int)= 0.00340561 Iteration 94 RMS(Cart)= 0.00001581 RMS(Int)= 0.00338777 Iteration 95 RMS(Cart)= 0.00001557 RMS(Int)= 0.00337019 Iteration 96 RMS(Cart)= 0.00001534 RMS(Int)= 0.00335288 Iteration 97 RMS(Cart)= 0.00001512 RMS(Int)= 0.00333582 Iteration 98 RMS(Cart)= 0.00001490 RMS(Int)= 0.00331900 Iteration 99 RMS(Cart)= 0.00001468 RMS(Int)= 0.00330243 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00328610 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.01514941 RMS(Int)= 0.04669608 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00131655 RMS(Int)= 0.02533236 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00071217 RMS(Int)= 0.02580964 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.00072739 RMS(Int)= 0.03020504 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97127 0.07976 0.06663 0.00000 0.06692 4.03819 R2 6.35391 0.09418 0.08207 0.00000 0.08189 6.43580 R3 6.36150 0.09876 0.08474 0.00000 0.08458 6.44608 R4 4.06160 0.10611 0.09861 0.00000 0.09959 4.16119 R5 3.96093 0.07812 0.06334 0.00000 0.06403 4.02497 R6 6.44798 0.09506 0.08780 0.00000 0.08746 6.53544 R7 6.45136 0.10261 0.08922 0.00000 0.08903 6.54039 R8 6.44419 0.10402 0.08689 0.00000 0.08676 6.53095 R9 3.95731 0.07405 0.06173 0.00000 0.06203 4.01934 R10 3.97358 0.08307 0.06744 0.00000 0.06776 4.04135 R11 5.83279 0.06420 0.05595 0.00000 0.05573 5.88851 R12 6.50066 0.11283 0.09469 0.00000 0.09457 6.59523 R13 6.27502 0.09357 0.07923 0.00000 0.07906 6.35408 R14 3.94795 0.07642 0.05869 0.00000 0.05913 4.00707 R15 6.42722 0.11244 0.09213 0.00000 0.09204 6.51926 R16 6.13744 0.10192 0.08766 0.00000 0.08753 6.22497 R17 3.96970 0.08118 0.06605 0.00000 0.06632 4.03602 R18 6.34993 0.10118 0.08080 0.00000 0.08069 6.43062 R19 6.41691 0.11448 0.09577 0.00000 0.09568 6.51259 R20 3.95150 0.06283 0.05207 0.00000 0.05194 4.00344 R21 6.44961 0.10735 0.08889 0.00000 0.08873 6.53833 R22 6.48679 0.10536 0.08712 0.00000 0.08693 6.57372 R23 6.48412 0.10375 0.08655 0.00000 0.08640 6.57052 R24 6.28252 0.09337 0.08089 0.00000 0.08072 6.36324 R25 3.96070 0.09833 0.08918 0.00000 0.08958 4.05029 R26 5.92190 0.09057 0.07410 0.00000 0.07398 5.99588 R27 3.95644 0.07325 0.06120 0.00000 0.06124 4.01768 R28 6.31546 0.09958 0.08240 0.00000 0.08230 6.39776 R29 6.49081 0.09326 0.07725 0.00000 0.07716 6.56797 R30 4.03952 0.10171 0.09116 0.00000 0.09217 4.13169 R31 4.01396 0.09531 0.08174 0.00000 0.08224 4.09620 R32 3.96187 0.07798 0.06378 0.00000 0.06459 4.02646 R33 6.32853 0.10311 0.09188 0.00000 0.09167 6.42020 R34 3.90500 0.07190 0.05611 0.00000 0.05654 3.96154 R35 6.43396 0.10347 0.08909 0.00000 0.08894 6.52289 R36 3.83687 0.09613 0.08304 0.00000 0.08391 3.92079 R37 6.31663 0.10968 0.09145 0.00000 0.09138 6.40801 R38 3.97347 0.07847 0.06704 0.00000 0.06705 4.04053 R39 6.47191 0.11584 0.09654 0.00000 0.09645 6.56835 R40 4.00847 0.09677 0.07995 0.00000 0.08061 4.08908 R41 6.39623 0.09572 0.08326 0.00000 0.08301 6.47924 R42 4.00086 0.09398 0.07726 0.00000 0.07786 4.07872 R43 6.42984 0.11491 0.09520 0.00000 0.09513 6.52498 R44 6.38786 0.09745 0.08478 0.00000 0.08452 6.47237 R45 6.47171 0.09640 0.08314 0.00000 0.08288 6.55458 R46 6.48955 0.09596 0.08498 0.00000 0.08477 6.57433 R47 3.93892 0.09343 0.08191 0.00000 0.08231 4.02123 R48 3.93711 0.06610 0.05425 0.00000 0.05415 3.99126 R49 3.92971 0.06389 0.05169 0.00000 0.05158 3.98128 R50 6.36902 0.09577 0.08273 0.00000 0.08259 6.45161 R51 4.01083 0.09298 0.08042 0.00000 0.08076 4.09159 R52 6.42520 0.10640 0.08752 0.00000 0.08734 6.51254 R53 6.43659 0.10226 0.08424 0.00000 0.08410 6.52069 R54 6.13853 0.09401 0.07439 0.00000 0.07429 6.21282 R55 6.33657 0.10270 0.08523 0.00000 0.08511 6.42168 R56 3.91602 0.06019 0.04705 0.00000 0.04699 3.96301 R57 6.41634 0.09705 0.07742 0.00000 0.07737 6.49371 R58 3.93940 0.07308 0.05604 0.00000 0.05688 3.99629 R59 4.04385 0.06273 0.05007 0.00000 0.05049 4.09434 R60 6.59849 0.09565 0.08153 0.00000 0.08136 6.67985 R61 4.05617 0.10514 0.09673 0.00000 0.09776 4.15392 R62 6.47710 0.09134 0.08469 0.00000 0.08425 6.56134 R63 3.89209 0.08276 0.06845 0.00000 0.06909 3.96118 R64 3.94696 0.07338 0.05855 0.00000 0.05934 4.00630 R65 3.95396 0.07721 0.06079 0.00000 0.06125 4.01521 R66 6.23704 0.09884 0.08082 0.00000 0.08073 6.31777 R67 4.07462 0.07494 0.05963 0.00000 0.05995 4.13457 R68 6.31991 0.10356 0.09030 0.00000 0.09019 6.41010 R69 6.36731 0.09866 0.08536 0.00000 0.08519 6.45250 R70 4.00950 0.09164 0.08001 0.00000 0.08041 4.08990 R71 6.45280 0.10544 0.08990 0.00000 0.08978 6.54258 R72 6.37449 0.09951 0.08180 0.00000 0.08170 6.45619 R73 3.93030 0.06476 0.05210 0.00000 0.05210 3.98240 R74 6.48013 0.08889 0.06838 0.00000 0.06827 6.54840 R75 6.38039 0.09539 0.07812 0.00000 0.07805 6.45844 R76 3.94561 0.07437 0.05789 0.00000 0.05838 4.00399 R77 6.46860 0.10204 0.08796 0.00000 0.08784 6.55644 R78 6.34163 0.10321 0.08495 0.00000 0.08490 6.42653 R79 3.96463 0.08382 0.06447 0.00000 0.06483 4.02946 R80 6.31791 0.10209 0.08329 0.00000 0.08320 6.40111 R81 3.81349 0.09259 0.08040 0.00000 0.08087 3.89435 R82 4.05023 0.10271 0.09476 0.00000 0.09578 4.14602 R83 6.37905 0.10100 0.08380 0.00000 0.08371 6.46276 R84 3.97526 0.07198 0.05735 0.00000 0.05780 4.03306 R85 6.42523 0.09512 0.08220 0.00000 0.08201 6.50724 R86 4.05791 0.10281 0.09724 0.00000 0.09812 4.15603 R87 6.46017 0.08915 0.08188 0.00000 0.08147 6.54165 R88 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-0.00080 0.00002 0.00000 -0.00001 -0.47761 D1913 0.12857 -0.00063 0.00058 0.00000 0.00054 0.12911 D1914 -0.96046 -0.00182 -0.00131 0.00000 -0.00129 -0.96176 D1915 0.49504 -0.00009 0.00064 0.00000 0.00058 0.49562 D1916 -2.04311 -0.01846 -0.01464 0.00000 -0.01448 -2.05760 D1917 -2.01147 0.00088 0.00085 0.00000 0.00083 -2.01064 D1918 0.26029 0.01242 0.00967 0.00000 0.00958 0.26987 D1919 0.86647 0.01259 0.01023 0.00000 0.01013 0.87659 D1920 -0.22257 0.01140 0.00834 0.00000 0.00830 -0.21427 D1921 1.23294 0.01313 0.01029 0.00000 0.01017 1.24311 D1922 -1.30522 -0.00524 -0.00499 0.00000 -0.00490 -1.31011 D1923 -1.27357 0.01410 0.01050 0.00000 0.01042 -1.26315 D1924 -0.93982 -0.00104 -0.00108 0.00000 -0.00104 -0.94086 D1925 0.37174 0.00074 0.00078 0.00000 0.00075 0.37250 D1926 -0.58240 0.00227 0.00159 0.00000 0.00158 -0.58082 D1927 0.01535 0.00067 0.00038 0.00000 0.00038 0.01572 D1928 1.57537 -0.00237 -0.00172 0.00000 -0.00170 1.57368 D1929 1.61403 0.01818 0.01606 0.00000 0.01582 1.62985 D1930 -0.44472 0.00123 -0.00078 0.00000 -0.00070 -0.44542 D1931 0.86684 0.00301 0.00108 0.00000 0.00109 0.86794 D1932 -0.08730 0.00454 0.00189 0.00000 0.00192 -0.08538 D1933 0.51045 0.00294 0.00068 0.00000 0.00072 0.51116 D1934 2.07048 -0.00010 -0.00141 0.00000 -0.00136 2.06912 D1935 2.10913 0.02044 0.01636 0.00000 0.01617 2.12530 D1936 -1.20549 -0.01402 -0.01123 0.00000 -0.01105 -1.21654 D1937 0.10607 -0.01224 -0.00937 0.00000 -0.00925 0.09682 D1938 -0.84808 -0.01071 -0.00856 0.00000 -0.00842 -0.85650 D1939 -0.25033 -0.01231 -0.00977 0.00000 -0.00963 -0.25996 D1940 1.30970 -0.01535 -0.01186 0.00000 -0.01170 1.29800 D1941 1.34835 0.00519 0.00591 0.00000 0.00582 1.35417 D1942 0.63271 -0.00178 -0.00123 0.00000 -0.00120 0.63150 D1943 1.94427 0.00000 0.00063 0.00000 0.00059 1.94486 D1944 0.99013 0.00153 0.00144 0.00000 0.00142 0.99155 D1945 1.58787 -0.00007 0.00023 0.00000 0.00021 1.58809 D1946 -3.13528 -0.00311 -0.00186 0.00000 -0.00186 -3.13714 D1947 -3.09663 0.01744 0.01591 0.00000 0.01566 -3.08097 D1948 0.64425 0.01226 0.01099 0.00000 0.01083 0.65508 D1949 1.95581 0.01404 0.01285 0.00000 0.01263 1.96843 D1950 1.00166 0.01557 0.01366 0.00000 0.01346 1.01512 D1951 1.59941 0.01397 0.01246 0.00000 0.01225 1.61166 D1952 -3.12375 0.01093 0.01036 0.00000 0.01018 -3.11357 D1953 -3.08509 0.03148 0.02814 0.00000 0.02770 -3.05739 D1954 1.03691 0.01444 0.01657 0.00000 0.01641 1.05332 D1955 1.66684 0.01173 0.00916 0.00000 0.00914 1.67599 D1956 1.01555 0.00416 0.00857 0.00000 0.00843 1.02398 D1957 1.64548 0.00144 0.00116 0.00000 0.00116 1.64664 D1958 -0.14855 0.00384 0.00757 0.00000 0.00748 -0.14107 D1959 0.48138 0.00112 0.00016 0.00000 0.00022 0.48160 D1960 -0.88389 0.00080 0.00507 0.00000 0.00500 -0.87889 D1961 -0.25396 -0.00192 -0.00234 0.00000 -0.00226 -0.25623 D1962 -0.59513 0.00359 0.00813 0.00000 0.00799 -0.58714 D1963 0.03480 0.00088 0.00072 0.00000 0.00072 0.03553 D1964 -1.54005 0.00405 0.00797 0.00000 0.00782 -1.53223 D1965 -0.91011 0.00133 0.00056 0.00000 0.00056 -0.90956 D1966 -1.01594 -0.00998 -0.00746 0.00000 -0.00744 -1.02338 D1967 -1.61291 -0.00749 -0.00588 0.00000 -0.00593 -1.61884 D1968 -0.62252 -0.00684 -0.00518 0.00000 -0.00521 -0.62773 D1969 0.69861 -0.01009 -0.00745 0.00000 -0.00745 0.69116 D1970 1.11901 0.00082 -0.00017 0.00000 -0.00035 1.11867 D1971 0.19318 -0.00137 -0.00017 0.00000 -0.00014 0.19304 D1972 -0.40380 0.00112 0.00141 0.00000 0.00137 -0.40242 D1973 0.58660 0.00177 0.00211 0.00000 0.00209 0.58868 D1974 1.90773 -0.00148 -0.00016 0.00000 -0.00015 1.90758 D1975 2.32813 0.00943 0.00712 0.00000 0.00695 2.33508 D1976 -1.02182 -0.00202 -0.00174 0.00000 -0.00169 -1.02351 D1977 -1.61879 0.00048 -0.00017 0.00000 -0.00018 -1.61897 D1978 -0.62840 0.00112 0.00054 0.00000 0.00054 -0.62786 D1979 0.69273 -0.00213 -0.00173 0.00000 -0.00170 0.69103 D1980 1.11313 0.00878 0.00554 0.00000 0.00540 1.11853 D1981 0.84460 0.00230 0.00218 0.00000 0.00196 0.84656 D1982 0.24763 0.00479 0.00376 0.00000 0.00347 0.25110 D1983 1.23802 0.00544 0.00446 0.00000 0.00418 1.24220 D1984 2.55915 0.00219 0.00219 0.00000 0.00195 2.56110 D1985 2.97955 0.01309 0.00947 0.00000 0.00905 2.98860 D1986 0.55829 -0.00315 -0.00295 0.00000 -0.00288 0.55542 D1987 -0.03868 -0.00066 -0.00138 0.00000 -0.00137 -0.04005 D1988 0.95171 -0.00001 -0.00067 0.00000 -0.00065 0.95106 D1989 2.27284 -0.00326 -0.00294 0.00000 -0.00288 2.26996 D1990 2.69324 0.00764 0.00433 0.00000 0.00422 2.69746 D1991 -3.14150 0.00004 0.00042 0.00000 0.00012 -3.14138 D1992 -2.00806 0.01223 0.01086 0.00000 0.01030 -1.99776 D1993 3.08675 -0.00082 -0.00102 0.00000 -0.00101 3.08573 D1994 1.96104 -0.00683 -0.00602 0.00000 -0.00594 1.95510 D1995 -2.07343 0.00663 0.00500 0.00000 0.00494 -2.06849 D1996 0.64235 0.00562 0.00479 0.00000 0.00474 0.64708 D1997 -3.11893 0.01068 0.00619 0.00000 0.00603 -3.11290 D1998 2.57511 0.00418 0.00478 0.00000 0.00476 2.57986 D1999 1.30484 0.00644 0.00532 0.00000 0.00525 1.31009 D2000 1.60040 0.00496 0.00489 0.00000 0.00484 1.60524 D2001 -0.04716 0.00032 0.00068 0.00000 0.00066 -0.04650 D2002 2.47475 0.00538 0.00208 0.00000 0.00196 2.47670 D2003 1.88560 -0.00112 0.00067 0.00000 0.00068 1.88628 D2004 0.61533 0.00114 0.00121 0.00000 0.00117 0.61650 D2005 0.91090 -0.00034 0.00078 0.00000 0.00076 0.91166 D2006 -2.54210 -0.00577 -0.00462 0.00000 -0.00453 -2.54663 D2007 -0.02019 -0.00071 -0.00323 0.00000 -0.00324 -0.02342 D2008 -0.60934 -0.00721 -0.00464 0.00000 -0.00451 -0.61385 D2009 -1.87960 -0.00495 -0.00410 0.00000 -0.00403 -1.88363 D2010 -1.58404 -0.00643 -0.00452 0.00000 -0.00443 -1.58847 D2011 -1.89449 0.00205 0.00128 0.00000 0.00124 -1.89326 D2012 0.62742 0.00711 0.00268 0.00000 0.00253 0.62995 D2013 0.03827 0.00061 0.00127 0.00000 0.00126 0.03952 D2014 -1.23200 0.00287 0.00181 0.00000 0.00174 -1.23025 D2015 -0.93643 0.00139 0.00138 0.00000 0.00133 -0.93510 D2016 -0.76599 -0.00326 -0.00256 0.00000 -0.00253 -0.76852 D2017 1.75592 0.00180 -0.00117 0.00000 -0.00124 1.75468 D2018 1.16677 -0.00470 -0.00258 0.00000 -0.00251 1.16426 D2019 -0.10350 -0.00244 -0.00204 0.00000 -0.00202 -0.10552 D2020 0.19207 -0.00392 -0.00246 0.00000 -0.00243 0.18964 D2021 -1.09271 0.00295 0.00273 0.00000 0.00265 -1.09006 D2022 1.42920 0.00801 0.00412 0.00000 0.00394 1.43315 D2023 0.84005 0.00151 0.00271 0.00000 0.00267 0.84272 D2024 -0.43021 0.00377 0.00325 0.00000 0.00316 -0.42706 D2025 -0.13465 0.00229 0.00283 0.00000 0.00275 -0.13190 D2026 -0.62930 -0.00203 -0.00121 0.00000 -0.00120 -0.63050 D2027 0.32648 -0.00101 -0.00036 0.00000 -0.00037 0.32611 D2028 -3.11808 0.00023 0.00094 0.00000 0.00090 -3.11718 D2029 -2.51403 -0.00175 -0.00181 0.00000 -0.00179 -2.51581 D2030 -1.25448 -0.00144 -0.00001 0.00000 -0.00003 -1.25450 D2031 -1.54171 -0.00015 0.00057 0.00000 0.00053 -1.54118 D2032 0.89026 -0.00097 -0.00080 0.00000 -0.00079 0.88947 D2033 2.79737 -0.00327 -0.00164 0.00000 -0.00162 2.79574 D2034 1.53063 -0.00243 -0.00136 0.00000 -0.00135 1.52928 D2035 0.04361 0.00082 0.00092 0.00000 0.00091 0.04452 D2036 0.99940 0.00184 0.00178 0.00000 0.00173 1.00113 D2037 -2.44516 0.00308 0.00307 0.00000 0.00300 -2.44216 D2038 -1.84111 0.00110 0.00033 0.00000 0.00032 -1.84079 D2039 -0.58156 0.00141 0.00212 0.00000 0.00208 -0.57948 D2040 -0.86879 0.00270 0.00271 0.00000 0.00263 -0.86616 D2041 1.56318 0.00189 0.00134 0.00000 0.00131 1.56449 D2042 -2.81290 -0.00042 0.00049 0.00000 0.00048 -2.81242 D2043 2.20355 0.00042 0.00078 0.00000 0.00076 2.20431 D2044 2.48750 0.00360 0.00228 0.00000 0.00223 2.48973 D2045 -2.83990 0.00461 0.00314 0.00000 0.00306 -2.83685 D2046 -0.00128 0.00585 0.00443 0.00000 0.00433 0.00305 D2047 0.60278 0.00387 0.00169 0.00000 0.00164 0.60442 D2048 1.86233 0.00418 0.00348 0.00000 0.00340 1.86573 D2049 1.57509 0.00548 0.00407 0.00000 0.00396 1.57905 D2050 -2.27612 0.00466 0.00270 0.00000 0.00263 -2.27349 D2051 -0.36901 0.00235 0.00185 0.00000 0.00180 -0.36721 D2052 -1.63575 0.00319 0.00214 0.00000 0.00208 -1.63367 D2053 1.85041 -0.00122 -0.00013 0.00000 -0.00014 1.85027 D2054 2.80620 -0.00020 0.00073 0.00000 0.00068 2.80688 D2055 -0.63836 0.00104 0.00202 0.00000 0.00196 -0.63641 D2056 -0.03431 -0.00095 -0.00073 0.00000 -0.00073 -0.03504 D2057 1.22524 -0.00064 0.00107 0.00000 0.00103 1.22627 D2058 0.93800 0.00066 0.00165 0.00000 0.00159 0.93959 D2059 -2.91320 -0.00016 0.00029 0.00000 0.00026 -2.91294 D2060 -1.00610 -0.00246 -0.00056 0.00000 -0.00057 -1.00667 D2061 -2.27284 -0.00162 -0.00027 0.00000 -0.00029 -2.27313 D2062 0.72613 0.00648 0.00511 0.00000 0.00495 0.73108 D2063 1.68191 0.00749 0.00597 0.00000 0.00578 1.68769 D2064 -1.76265 0.00873 0.00727 0.00000 0.00705 -1.75560 D2065 -1.15859 0.00675 0.00452 0.00000 0.00436 -1.15423 D2066 0.10096 0.00706 0.00631 0.00000 0.00612 0.10708 D2067 -0.18628 0.00836 0.00690 0.00000 0.00668 -0.17960 D2068 2.24569 0.00754 0.00553 0.00000 0.00536 2.25105 D2069 -2.13039 0.00524 0.00468 0.00000 0.00453 -2.12586 D2070 2.88606 0.00608 0.00497 0.00000 0.00480 2.89086 D2071 -0.61738 -0.00288 -0.00206 0.00000 -0.00204 -0.61942 D2072 -2.54367 -0.00192 -0.00200 0.00000 -0.00199 -2.54567 D2073 -3.14133 -0.00716 -0.00473 0.00000 -0.00462 3.13724 D2074 -1.26317 -0.00872 -0.00608 0.00000 -0.00598 -1.26914 D2075 0.05504 0.00002 0.00011 0.00000 0.00011 0.05515 D2076 -1.87126 0.00098 0.00017 0.00000 0.00016 -1.87110 D2077 -2.46892 -0.00425 -0.00255 0.00000 -0.00246 -2.47138 D2078 -0.59075 -0.00581 -0.00391 0.00000 -0.00382 -0.59457 D2079 2.49977 0.00291 0.00156 0.00000 0.00154 2.50131 D2080 0.57348 0.00387 0.00162 0.00000 0.00158 0.57506 D2081 -0.02418 -0.00136 -0.00111 0.00000 -0.00104 -0.02522 D2082 1.85398 -0.00293 -0.00246 0.00000 -0.00240 1.85159 D2083 1.86369 -0.00198 -0.00090 0.00000 -0.00089 1.86280 D2084 -0.06260 -0.00102 -0.00084 0.00000 -0.00085 -0.06345 D2085 -0.66026 -0.00625 -0.00356 0.00000 -0.00347 -0.66373 D2086 1.21791 -0.00781 -0.00492 0.00000 -0.00483 1.21308 D2087 0.73854 0.00571 0.00434 0.00000 0.00419 0.74274 D2088 -1.18775 0.00668 0.00439 0.00000 0.00424 -1.18351 D2089 -1.78541 0.00144 0.00167 0.00000 0.00162 -1.78379 D2090 0.09276 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1.30177 D2108 0.03610 0.00259 0.00235 0.00000 0.00233 0.03843 D2109 1.85390 -0.00036 0.00104 0.00000 0.00102 1.85492 D2110 -0.37034 -0.01099 -0.00820 0.00000 -0.00809 -0.37843 D2111 0.96162 0.01215 0.00976 0.00000 0.00955 0.97117 D2112 -0.16560 0.01107 0.00829 0.00000 0.00813 -0.15748 D2113 -1.43155 0.01444 0.01093 0.00000 0.01074 -1.42081 D2114 0.38625 0.01149 0.00962 0.00000 0.00943 0.39568 D2115 -1.83799 0.00086 0.00037 0.00000 0.00031 -1.83768 D2116 1.32826 -0.00150 -0.00140 0.00000 -0.00137 1.32689 D2117 0.20104 -0.00259 -0.00287 0.00000 -0.00280 0.19824 D2118 -1.06491 0.00079 -0.00024 0.00000 -0.00019 -1.06510 D2119 0.75288 -0.00216 -0.00155 0.00000 -0.00149 0.75139 D2120 -1.47136 -0.01279 -0.01079 0.00000 -0.01061 -1.48196 D2121 1.99158 -0.03100 -0.02401 0.00000 -0.02326 1.96832 D2122 0.01533 0.00380 0.00365 0.00000 0.00369 0.01902 D2123 -0.66657 0.00218 0.00241 0.00000 0.00248 -0.66409 D2124 -1.38645 -0.00219 -0.00151 0.00000 -0.00133 -1.38778 D2125 -1.66556 0.00567 0.00458 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-0.00890 -1.53156 D2866 -0.61496 -0.00564 -0.00432 0.00000 -0.00431 -0.61927 D2867 2.15735 0.00579 0.00472 0.00000 0.00459 2.16194 D2868 1.81666 -0.00879 -0.00657 0.00000 -0.00657 1.81009 D2869 0.10204 -0.00039 -0.00014 0.00000 -0.00020 0.10183 D2870 0.62732 -0.00706 -0.00542 0.00000 -0.00541 0.62192 D2871 2.02142 -0.02936 -0.02243 0.00000 -0.02170 1.99972 D2872 0.38502 0.00354 0.00367 0.00000 0.00360 0.38863 D2873 -0.20092 -0.00583 -0.00519 0.00000 -0.00514 -0.20606 D2874 1.50497 0.00090 0.00170 0.00000 0.00166 1.50663 D2875 0.91903 -0.00848 -0.00716 0.00000 -0.00709 0.91194 D2876 -0.03307 0.00060 0.00081 0.00000 0.00081 -0.03226 D2877 -0.61901 -0.00878 -0.00804 0.00000 -0.00794 -0.62695 D2878 -0.27056 0.00060 0.00083 0.00000 0.00083 -0.26972 D2879 -0.85650 -0.00877 -0.00803 0.00000 -0.00791 -0.86441 D2880 -1.02701 0.00278 0.00296 0.00000 0.00295 -1.02407 D2881 -1.61296 -0.00659 -0.00590 0.00000 -0.00580 -1.61876 D2882 1.55289 0.00944 0.00748 0.00000 0.00737 1.56026 D2883 0.96694 0.00007 -0.00138 0.00000 -0.00137 0.96557 D2884 -1.95595 0.02239 0.01644 0.00000 0.01590 -1.94005 D2885 -0.00505 0.00112 0.00099 0.00000 0.00098 -0.00408 D2886 0.81868 0.00115 0.00124 0.00000 0.00122 0.81989 D2887 1.81389 0.00061 0.00090 0.00000 0.00088 1.81477 D2888 0.59858 0.00516 0.00439 0.00000 0.00432 0.60290 D2889 2.54020 0.00816 0.00790 0.00000 0.00776 2.54796 D2890 -0.62803 -0.00064 -0.00024 0.00000 -0.00023 -0.62826 D2891 0.19570 -0.00061 0.00001 0.00000 0.00001 0.19570 D2892 1.19091 -0.00115 -0.00033 0.00000 -0.00033 1.19058 D2893 -0.02440 0.00340 0.00315 0.00000 0.00311 -0.02129 D2894 1.91722 0.00640 0.00667 0.00000 0.00655 1.92378 D2895 -1.90136 0.00089 0.00073 0.00000 0.00072 -1.90063 D2896 -1.07763 0.00092 0.00099 0.00000 0.00097 -1.07666 D2897 -0.08241 0.00039 0.00064 0.00000 0.00063 -0.08179 D2898 -1.29772 0.00493 0.00413 0.00000 0.00407 -1.29365 D2899 0.64390 0.00793 0.00764 0.00000 0.00751 0.65141 D2900 -0.98255 0.00275 0.00267 0.00000 0.00262 -0.97993 D2901 -0.15882 0.00279 0.00292 0.00000 0.00286 -0.15596 D2902 0.83639 0.00225 0.00258 0.00000 0.00252 0.83892 D2903 -0.37892 0.00679 0.00606 0.00000 0.00597 -0.37295 D2904 1.56270 0.00980 0.00958 0.00000 0.00941 1.57211 D2905 -2.55111 -0.00696 -0.00594 0.00000 -0.00586 -2.55697 D2906 -1.72738 -0.00693 -0.00568 0.00000 -0.00562 -1.73300 D2907 -0.73217 -0.00747 -0.00603 0.00000 -0.00596 -0.73813 D2908 -1.94748 -0.00292 -0.00254 0.00000 -0.00252 -1.94999 D2909 -0.00586 0.00008 0.00097 0.00000 0.00092 -0.00493 D2910 -0.42839 -0.00012 -0.00061 0.00000 -0.00060 -0.42899 D2911 -1.53674 -0.00009 -0.00108 0.00000 -0.00104 -1.53778 D2912 0.90024 -0.00097 -0.00117 0.00000 -0.00117 0.89907 D2913 0.21818 0.00172 0.00119 0.00000 0.00117 0.21934 D2914 -0.00953 -0.00042 -0.00079 0.00000 -0.00077 -0.01030 D2915 -1.56470 -0.01098 -0.00952 0.00000 -0.00945 -1.57415 D2916 0.20267 0.00823 0.00666 0.00000 0.00657 0.20923 D2917 -0.90568 0.00826 0.00619 0.00000 0.00612 -0.89956 D2918 1.53130 0.00738 0.00610 0.00000 0.00599 1.53729 D2919 0.84924 0.01007 0.00846 0.00000 0.00833 0.85757 D2920 0.62153 0.00793 0.00648 0.00000 0.00639 0.62792 D2921 -0.93364 -0.00263 -0.00225 0.00000 -0.00228 -0.93593 D2922 1.80038 -0.02549 -0.01925 0.00000 -0.01856 1.78183 Item Value Threshold Converged? Maximum Force 0.144914 0.000450 NO RMS Force 0.020549 0.000300 NO Maximum Displacement 0.184341 0.001800 NO RMS Displacement 0.015149 0.001200 NO Predicted change in Energy=-1.245042D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.931127 2.948140 1.656225 2 34 0 1.797563 3.066992 1.642472 3 48 0 1.272544 3.980770 -0.205027 4 48 0 1.099873 1.045677 1.675353 5 34 0 4.746637 3.963441 -0.119427 6 34 0 4.622884 0.936526 1.763189 7 48 0 3.983181 2.788944 -1.798124 8 48 0 3.889480 -0.091295 0.001298 9 34 0 1.891876 2.882210 -1.909700 10 34 0 1.752089 -0.039610 -0.023159 11 48 0 1.082191 0.918466 -1.782199 12 34 0 4.698958 0.841663 -1.775377 13 48 0 3.864190 -0.183333 -3.426040 14 34 0 4.562746 -2.139659 0.098583 15 34 0 1.700189 -0.197197 -3.531872 16 48 0 1.022563 -2.015495 0.024790 17 48 0 0.942902 -2.170414 -3.313887 18 34 0 1.737351 -3.221835 -1.654741 19 34 0 4.514784 -2.282386 -3.477196 20 48 0 3.794705 -3.125806 -1.584139 21 48 0 3.734098 -3.032021 1.833983 22 34 0 1.600228 -3.068683 1.825129 23 48 0 0.924397 -1.918528 3.484226 24 34 0 4.465386 -2.063581 3.668143 25 48 0 3.752245 0.015430 3.475934 26 34 0 1.597748 0.085228 3.525617 27 48 0 -1.318305 3.099309 1.628468 28 34 0 -3.465270 3.234027 1.626912 29 48 0 -3.986092 4.130222 -0.206321 30 48 0 -4.149456 1.205775 1.649503 31 34 0 -0.862341 4.042254 -0.206534 32 34 0 -1.024816 1.092798 1.735566 33 48 0 -1.520191 2.926759 -1.838936 34 48 0 -1.680783 0.073488 0.006603 35 34 0 -3.561415 3.001614 -1.942163 36 34 0 -3.811793 0.148194 -0.033668 37 48 0 -4.469212 1.119301 -1.757221 38 34 0 -1.014814 0.941701 -1.785430 39 48 0 -1.754466 -0.102634 -3.431152 40 34 0 -1.084257 -1.966217 0.026255 41 34 0 -3.924397 -0.020710 -3.496208 42 48 0 -4.540140 -1.793070 0.068858 43 48 0 -4.657152 -1.973918 -3.233243 44 34 0 -3.914420 -3.017881 -1.581061 45 34 0 -1.183202 -2.224882 -3.466918 46 48 0 -1.835424 -3.094746 -1.610810 47 48 0 -1.775062 -2.926847 1.763500 48 34 0 -3.987899 -2.860646 1.857895 49 48 0 -4.611823 -1.694401 3.506084 50 34 0 -1.215563 -1.910356 3.568336 51 48 0 -1.750869 0.218076 3.483197 52 34 0 -3.924636 0.285917 3.565232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097898 0.0068050 0.0067820 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 11099.7994349506 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33036 LenP2D= 72905. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1484.68527999 A.U. after 32 cycles Convg = 0.4332D-08 -V/T = 2.2835 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 33036 LenP2D= 72905. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.030659827 -0.142696241 -0.088037258 2 34 -0.115587092 -0.207225376 0.083231219 3 48 0.101410708 -0.163565258 -0.090302882 4 48 -0.007961538 -0.011329861 -0.051169459 5 34 0.085528549 -0.161219818 -0.108147451 6 34 -0.006701166 -0.006776308 -0.217725753 7 48 0.153761907 -0.080775943 -0.092606492 8 48 0.003549002 -0.007801080 -0.045773732 9 34 0.239212974 -0.005025286 0.105618951 10 34 -0.003859773 -0.006076550 -0.006551230 11 48 0.038947315 0.012878766 -0.049238819 12 34 -0.006060434 0.035686128 -0.249038711 13 48 0.143391073 0.043783730 -0.052430126 14 34 -0.011633341 -0.007864728 -0.234245707 15 34 0.225386322 0.003396933 0.062818963 16 48 -0.008466817 0.051088361 -0.057976036 17 48 0.081705716 0.131649046 -0.057175126 18 34 -0.129291427 0.199835502 0.130357477 19 34 0.097049083 0.152880878 -0.107278158 20 48 -0.012547849 0.146587880 -0.140623130 21 48 -0.110196055 0.093452600 -0.085693684 22 34 -0.111444300 0.201843375 0.083257301 23 48 -0.169175182 0.015210534 -0.078511011 24 34 -0.174439070 0.000914548 -0.107415543 25 48 -0.107416132 -0.090553168 -0.068871068 26 34 -0.126604399 -0.207499536 0.065970272 27 48 -0.054891052 -0.248114646 -0.090392842 28 34 -0.122090325 -0.204731829 0.113178351 29 48 0.095997496 -0.169037862 0.099005204 30 48 -0.059742849 -0.109416029 0.147067003 31 34 0.124857509 -0.232832028 0.077812347 32 34 -0.045845874 0.060843096 0.013165199 33 48 0.222717256 -0.040952579 -0.125321997 34 48 -0.017213973 0.006092767 -0.013206754 35 34 0.248662556 -0.016316504 0.183448758 36 34 0.040398481 0.060495378 0.039674279 37 48 0.039662325 0.013000345 0.216910727 38 34 -0.004131735 0.047097103 0.005024472 39 48 0.170361743 0.075183875 -0.042282425 40 34 0.016534606 0.011242634 0.025816625 41 34 0.232585195 0.001712739 0.084867059 42 48 -0.039227602 0.048642049 0.183474078 43 48 0.089150116 0.149442009 0.146819847 44 34 -0.136043758 0.198853313 0.129387529 45 34 0.132136842 0.175460163 0.097252088 46 48 -0.067641210 0.172336246 -0.117122857 47 48 -0.117915673 0.152171865 -0.030769230 48 34 -0.107977691 0.193556636 0.062537883 49 48 -0.179202161 0.016234882 0.112080116 50 34 -0.215539172 -0.021819129 0.095363611 51 48 -0.157322798 -0.115488342 -0.058306051 52 34 -0.126176499 -0.214455279 0.102074173 ------------------------------------------------------------------- Cartesian Forces: Max 0.249038711 RMS 0.118626326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.108391498 RMS 0.017959567 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.103 exceeds DXMaxT= 0.505 scaled by 0.480 Quartic linear search produced a step of 0.95982. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01455576 RMS(Int)= 0.04485452 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.04170064 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.03850360 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.03532560 Iteration 5 RMS(Cart)= 0.00010141 RMS(Int)= 0.03217339 Iteration 6 RMS(Cart)= 0.00009764 RMS(Int)= 0.02905490 Iteration 7 RMS(Cart)= 0.00009208 RMS(Int)= 0.02598650 Iteration 8 RMS(Cart)= 0.00008517 RMS(Int)= 0.02300821 Iteration 9 RMS(Cart)= 0.00007649 RMS(Int)= 0.02022144 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.01787798 Iteration 11 RMS(Cart)= 0.00004235 RMS(Int)= 0.01640928 Iteration 12 RMS(Cart)= 0.00002015 RMS(Int)= 0.01578748 Iteration 13 RMS(Cart)= 0.00001230 RMS(Int)= 0.01542121 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.01512157 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.01484825 Iteration 16 RMS(Cart)= 0.00000855 RMS(Int)= 0.01458770 Iteration 17 RMS(Cart)= 0.00000822 RMS(Int)= 0.01433362 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.01408227 Iteration 19 RMS(Cart)= 0.00000784 RMS(Int)= 0.01383078 Iteration 20 RMS(Cart)= 0.00000773 RMS(Int)= 0.01357624 Iteration 21 RMS(Cart)= 0.00000766 RMS(Int)= 0.01331480 Iteration 22 RMS(Cart)= 0.00000763 RMS(Int)= 0.01303983 Iteration 23 RMS(Cart)= 0.00000764 RMS(Int)= 0.01273606 Iteration 24 RMS(Cart)= 0.00000771 RMS(Int)= 0.01234779 Iteration 25 RMS(Cart)= 0.00000796 RMS(Int)= 0.01010431 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.04043281 Iteration 27 RMS(Cart)= 0.00017405 RMS(Int)= 0.04021922 Iteration 28 RMS(Cart)= 0.00003576 RMS(Int)= 0.03703316 Iteration 29 RMS(Cart)= 0.00005066 RMS(Int)= 0.03502647 Iteration 30 RMS(Cart)= 0.00002459 RMS(Int)= 0.03422711 Iteration 31 RMS(Cart)= 0.00001304 RMS(Int)= 0.03382841 Iteration 32 RMS(Cart)= 0.00001016 RMS(Int)= 0.03351797 Iteration 33 RMS(Cart)= 0.00000902 RMS(Int)= 0.03323943 Iteration 34 RMS(Cart)= 0.00000841 RMS(Int)= 0.03297587 Iteration 35 RMS(Cart)= 0.00000803 RMS(Int)= 0.03271999 Iteration 36 RMS(Cart)= 0.00000776 RMS(Int)= 0.03246767 Iteration 37 RMS(Cart)= 0.00000757 RMS(Int)= 0.03221598 Iteration 38 RMS(Cart)= 0.00000742 RMS(Int)= 0.03196218 Iteration 39 RMS(Cart)= 0.00000731 RMS(Int)= 0.03170293 Iteration 40 RMS(Cart)= 0.00000724 RMS(Int)= 0.03143291 Iteration 41 RMS(Cart)= 0.00000720 RMS(Int)= 0.03114116 Iteration 42 RMS(Cart)= 0.00000721 RMS(Int)= 0.03079497 Iteration 43 RMS(Cart)= 0.00000732 RMS(Int)= 0.03014479 Iteration 44 RMS(Cart)= 0.00000795 RMS(Int)= 0.02023386 Iteration 45 RMS(Cart)= 0.00011251 RMS(Int)= 0.02010177 Iteration 46 RMS(Cart)= 0.00002332 RMS(Int)= 0.01691034 Iteration 47 RMS(Cart)= 0.00002482 RMS(Int)= 0.01586427 Iteration 48 RMS(Cart)= 0.00001055 RMS(Int)= 0.01549092 Iteration 49 RMS(Cart)= 0.00000851 RMS(Int)= 0.01519527 Iteration 50 RMS(Cart)= 0.00000777 RMS(Int)= 0.01492562 Iteration 51 RMS(Cart)= 0.00000741 RMS(Int)= 0.01466762 Iteration 52 RMS(Cart)= 0.00000720 RMS(Int)= 0.01441494 Iteration 53 RMS(Cart)= 0.00000708 RMS(Int)= 0.01416379 Iteration 54 RMS(Cart)= 0.00000701 RMS(Int)= 0.01391105 Iteration 55 RMS(Cart)= 0.00000698 RMS(Int)= 0.01365319 Iteration 56 RMS(Cart)= 0.00000698 RMS(Int)= 0.01338488 Iteration 57 RMS(Cart)= 0.00000701 RMS(Int)= 0.01309523 Iteration 58 RMS(Cart)= 0.00000710 RMS(Int)= 0.01275212 Iteration 59 RMS(Cart)= 0.00000730 RMS(Int)= 0.01211422 Iteration 60 RMS(Cart)= 0.00000807 RMS(Int)= 0.03827458 Iteration 61 RMS(Cart)= 0.00011365 RMS(Int)= 0.03813631 Iteration 62 RMS(Cart)= 0.00002307 RMS(Int)= 0.03494143 Iteration 63 RMS(Cart)= 0.00002120 RMS(Int)= 0.03413867 Iteration 64 RMS(Cart)= 0.00001065 RMS(Int)= 0.03377383 Iteration 65 RMS(Cart)= 0.00000869 RMS(Int)= 0.03347840 Iteration 66 RMS(Cart)= 0.00000792 RMS(Int)= 0.03320790 Iteration 67 RMS(Cart)= 0.00000751 RMS(Int)= 0.03294893 Iteration 68 RMS(Cart)= 0.00000726 RMS(Int)= 0.03269544 Iteration 69 RMS(Cart)= 0.00000709 RMS(Int)= 0.03244377 Iteration 70 RMS(Cart)= 0.00000697 RMS(Int)= 0.03219097 Iteration 71 RMS(Cart)= 0.00000689 RMS(Int)= 0.03193383 Iteration 72 RMS(Cart)= 0.00000684 RMS(Int)= 0.03166766 Iteration 73 RMS(Cart)= 0.00000682 RMS(Int)= 0.03138359 Iteration 74 RMS(Cart)= 0.00000684 RMS(Int)= 0.03105797 Iteration 75 RMS(Cart)= 0.00000694 RMS(Int)= 0.03056733 Iteration 76 RMS(Cart)= 0.00000732 RMS(Int)= 0.01951515 Iteration 77 RMS(Cart)= 0.00009469 RMS(Int)= 0.01943260 Iteration 78 RMS(Cart)= 0.00001944 RMS(Int)= 0.01624582 Iteration 79 RMS(Cart)= 0.00001416 RMS(Int)= 0.01569288 Iteration 80 RMS(Cart)= 0.00000889 RMS(Int)= 0.01536832 Iteration 81 RMS(Cart)= 0.00000775 RMS(Int)= 0.01508851 Iteration 82 RMS(Cart)= 0.00000728 RMS(Int)= 0.01482612 Iteration 83 RMS(Cart)= 0.00000704 RMS(Int)= 0.01457161 Iteration 84 RMS(Cart)= 0.00000691 RMS(Int)= 0.01432018 Iteration 85 RMS(Cart)= 0.00000683 RMS(Int)= 0.01406845 Iteration 86 RMS(Cart)= 0.00000680 RMS(Int)= 0.01381311 Iteration 87 RMS(Cart)= 0.00000680 RMS(Int)= 0.01354970 Iteration 88 RMS(Cart)= 0.00000683 RMS(Int)= 0.01327015 Iteration 89 RMS(Cart)= 0.00000691 RMS(Int)= 0.01295419 Iteration 90 RMS(Cart)= 0.00000706 RMS(Int)= 0.01250996 Iteration 91 RMS(Cart)= 0.00000747 RMS(Int)= 0.03710144 Iteration 92 RMS(Cart)= 0.00008068 RMS(Int)= 0.03703943 Iteration 93 RMS(Cart)= 0.00001616 RMS(Int)= 0.03383840 Iteration 94 RMS(Cart)= 0.00000837 RMS(Int)= 0.03353862 Iteration 95 RMS(Cart)= 0.00000758 RMS(Int)= 0.03326698 Iteration 96 RMS(Cart)= 0.00000720 RMS(Int)= 0.03300772 Iteration 97 RMS(Cart)= 0.00000697 RMS(Int)= 0.03275419 Iteration 98 RMS(Cart)= 0.00000682 RMS(Int)= 0.03250250 Iteration 99 RMS(Cart)= 0.00000673 RMS(Int)= 0.03224958 Iteration100 RMS(Cart)= 0.00000666 RMS(Int)= 0.03199208 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.01455228 RMS(Int)= 0.04181489 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00010333 RMS(Int)= 0.03901504 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00008911 RMS(Int)= 0.03665852 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.00008369 RMS(Int)= 0.03473472 OIter 1 Iteration 5 Try 1 RMS(Cart)= 0.00007929 RMS(Int)= 0.03316732 OIter 1 Iteration 6 Try 1 RMS(Cart)= 0.00007571 RMS(Int)= 0.03188123 OIter 1 Iteration 7 Try 1 RMS(Cart)= 0.00007276 RMS(Int)= 0.03081453 OIter 1 Iteration 8 Try 1 RMS(Cart)= 0.00007031 RMS(Int)= 0.02991929 OIter 1 Iteration 9 Try 1 RMS(Cart)= 0.00006826 RMS(Int)= 0.02915925 OIter 1 Iteration 10 Try 1 RMS(Cart)= 0.00006650 RMS(Int)= 0.02850703 OIter 1 Iteration 11 Try 1 RMS(Cart)= 0.00006500 RMS(Int)= 0.02794186 OIter 1 Iteration 12 Try 1 RMS(Cart)= 0.00006369 RMS(Int)= 0.02744783 OIter 1 Iteration 13 Try 1 RMS(Cart)= 0.00006254 RMS(Int)= 0.02701261 OIter 1 Iteration 14 Try 1 RMS(Cart)= 0.00006152 RMS(Int)= 0.02662653 OIter 1 Iteration 15 Try 1 RMS(Cart)= 0.00006062 RMS(Int)= 0.02628193 OIter 1 Iteration 16 Try 1 RMS(Cart)= 0.00005980 RMS(Int)= 0.02597267 OIter 1 Iteration 17 Try 1 RMS(Cart)= 0.00005907 RMS(Int)= 0.02569376 OIter 1 Iteration 18 Try 1 RMS(Cart)= 0.00005841 RMS(Int)= 0.02544113 OIter 1 Iteration 19 Try 1 RMS(Cart)= 0.00005780 RMS(Int)= 0.02521141 OIter 1 Iteration 20 Try 1 RMS(Cart)= 0.00005724 RMS(Int)= 0.02500180 OIter 1 Iteration 21 Try 1 RMS(Cart)= 0.00005673 RMS(Int)= 0.02480995 OIter 1 Iteration 22 Try 1 RMS(Cart)= 0.00005626 RMS(Int)= 0.02463387 OIter 1 Iteration 23 Try 1 RMS(Cart)= 0.00005582 RMS(Int)= 0.02447187 OIter 1 Iteration 24 Try 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.02432251 OIter 1 Iteration 25 Try 1 RMS(Cart)= 0.00005504 RMS(Int)= 0.02418452 OIter 1 Iteration 26 Try 1 RMS(Cart)= 0.00005468 RMS(Int)= 0.02405684 OIter 1 Iteration 27 Try 1 RMS(Cart)= 0.00005435 RMS(Int)= 0.02393851 OIter 1 Iteration 28 Try 1 RMS(Cart)= 0.00005404 RMS(Int)= 0.02382871 OIter 1 Iteration 29 Try 1 RMS(Cart)= 0.00005374 RMS(Int)= 0.02372673 OIter 1 Iteration 30 Try 1 RMS(Cart)= 0.00005347 RMS(Int)= 0.02363191 OIter 1 Iteration 31 Try 1 RMS(Cart)= 0.00005320 RMS(Int)= 0.02354370 OIter 1 Iteration 32 Try 1 RMS(Cart)= 0.00005296 RMS(Int)= 0.02346158 OIter 1 Iteration 33 Try 1 RMS(Cart)= 0.00005272 RMS(Int)= 0.02338512 OIter 1 Iteration 34 Try 1 RMS(Cart)= 0.00005250 RMS(Int)= 0.02331390 OIter 1 Iteration 35 Try 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.02324757 OIter 1 Iteration 36 Try 1 RMS(Cart)= 0.00005208 RMS(Int)= 0.02318579 OIter 1 Iteration 37 Try 1 RMS(Cart)= 0.00005189 RMS(Int)= 0.02312828 OIter 1 Iteration 38 Try 1 RMS(Cart)= 0.00005170 RMS(Int)= 0.02307476 OIter 1 Iteration 39 Try 1 RMS(Cart)= 0.00005152 RMS(Int)= 0.02302500 OIter 1 Iteration 40 Try 1 RMS(Cart)= 0.00005135 RMS(Int)= 0.02297876 OIter 1 Iteration 41 Try 1 RMS(Cart)= 0.00005119 RMS(Int)= 0.02293586 OIter 1 Iteration 42 Try 1 RMS(Cart)= 0.00005103 RMS(Int)= 0.02289611 OIter 1 Iteration 43 Try 1 RMS(Cart)= 0.00005088 RMS(Int)= 0.02285932 OIter 1 Iteration 44 Try 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.02282536 OIter 1 Iteration 45 Try 1 RMS(Cart)= 0.00005060 RMS(Int)= 0.02279408 OIter 1 Iteration 46 Try 1 RMS(Cart)= 0.00005047 RMS(Int)= 0.02276534 OIter 1 Iteration 47 Try 1 RMS(Cart)= 0.00005034 RMS(Int)= 0.02273902 OIter 1 Iteration 48 Try 1 RMS(Cart)= 0.00005021 RMS(Int)= 0.02271502 OIter 1 Iteration 49 Try 1 RMS(Cart)= 0.00005009 RMS(Int)= 0.02269321 OIter 1 Iteration 50 Try 1 RMS(Cart)= 0.00004997 RMS(Int)= 0.02267351 OIter 1 Iteration 51 Try 1 RMS(Cart)= 0.00004986 RMS(Int)= 0.02265583 OIter 1 Iteration 52 Try 1 RMS(Cart)= 0.00004975 RMS(Int)= 0.02264008 OIter 1 Iteration 53 Try 1 RMS(Cart)= 0.00004965 RMS(Int)= 0.02262619 OIter 1 Iteration 54 Try 1 RMS(Cart)= 0.00004954 RMS(Int)= 0.02261407 OIter 1 Iteration 55 Try 1 RMS(Cart)= 0.00004944 RMS(Int)= 0.02260366 OIter 1 Iteration 56 Try 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.02259489 OIter 1 Iteration 57 Try 1 RMS(Cart)= 0.00004925 RMS(Int)= 0.02258771 OIter 1 Iteration 58 Try 1 RMS(Cart)= 0.00004916 RMS(Int)= 0.02258206 OIter 1 Iteration 59 Try 1 RMS(Cart)= 0.00004907 RMS(Int)= 0.02257788 OIter 1 Iteration 60 Try 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.02257512 OIter 1 Iteration 61 Try 1 RMS(Cart)= 0.00004890 RMS(Int)= 0.02257374 OIter 1 Iteration 62 Try 1 RMS(Cart)= 0.00004882 RMS(Int)= 0.02257368 OIter 1 Iteration 63 Try 1 RMS(Cart)= 0.00004874 RMS(Int)= 0.02257492 OIter 1 Iteration 64 Try 1 RMS(Cart)= 0.00004866 RMS(Int)= 0.02257740 OIter 1 Iteration 65 Try 1 RMS(Cart)= 0.00004859 RMS(Int)= 0.02258109 OIter 1 Iteration 66 Try 1 RMS(Cart)= 0.00004851 RMS(Int)= 0.02258596 OIter 1 Iteration 67 Try 1 RMS(Cart)= 0.00004844 RMS(Int)= 0.02259196 OIter 1 Iteration 68 Try 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.02259907 OIter 1 Iteration 69 Try 1 RMS(Cart)= 0.00004830 RMS(Int)= 0.02260725 OIter 1 Iteration 70 Try 1 RMS(Cart)= 0.00004823 RMS(Int)= 0.02261648 OIter 1 Iteration 71 Try 1 RMS(Cart)= 0.00004816 RMS(Int)= 0.02262673 OIter 1 Iteration 72 Try 1 RMS(Cart)= 0.00004810 RMS(Int)= 0.02263797 OIter 1 Iteration 73 Try 1 RMS(Cart)= 0.00004804 RMS(Int)= 0.02265017 OIter 1 Iteration 74 Try 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.02266332 OIter 1 Iteration 75 Try 1 RMS(Cart)= 0.00004791 RMS(Int)= 0.02267738 OIter 1 Iteration 76 Try 1 RMS(Cart)= 0.00004785 RMS(Int)= 0.02269233 OIter 1 Iteration 77 Try 1 RMS(Cart)= 0.00004780 RMS(Int)= 0.02270816 OIter 1 Iteration 78 Try 1 RMS(Cart)= 0.00004774 RMS(Int)= 0.02272485 OIter 1 Iteration 79 Try 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.02274236 OIter 1 Iteration 80 Try 1 RMS(Cart)= 0.00004763 RMS(Int)= 0.02276069 OIter 1 Iteration 81 Try 1 RMS(Cart)= 0.00004757 RMS(Int)= 0.02277982 OIter 1 Iteration 82 Try 1 RMS(Cart)= 0.00004752 RMS(Int)= 0.02279973 OIter 1 Iteration 83 Try 1 RMS(Cart)= 0.00004747 RMS(Int)= 0.02282040 OIter 1 Iteration 84 Try 1 RMS(Cart)= 0.00004742 RMS(Int)= 0.02284181 OIter 1 Iteration 85 Try 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.02286396 OIter 1 Iteration 86 Try 1 RMS(Cart)= 0.00004732 RMS(Int)= 0.02288682 OIter 1 Iteration 87 Try 1 RMS(Cart)= 0.00004727 RMS(Int)= 0.02291038 OIter 1 Iteration 88 Try 1 RMS(Cart)= 0.00004722 RMS(Int)= 0.02293463 OIter 1 Iteration 89 Try 1 RMS(Cart)= 0.00004717 RMS(Int)= 0.02295956 OIter 1 Iteration 90 Try 1 RMS(Cart)= 0.00004713 RMS(Int)= 0.02298514 OIter 1 Iteration 91 Try 1 RMS(Cart)= 0.00004708 RMS(Int)= 0.02301138 OIter 1 Iteration 92 Try 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.02303825 OIter 1 Iteration 93 Try 1 RMS(Cart)= 0.00004699 RMS(Int)= 0.02306574 OIter 1 Iteration 94 Try 1 RMS(Cart)= 0.00004695 RMS(Int)= 0.02309385 OIter 1 Iteration 95 Try 1 RMS(Cart)= 0.00004691 RMS(Int)= 0.02312256 OIter 1 Iteration 96 Try 1 RMS(Cart)= 0.00004687 RMS(Int)= 0.02315186 OIter 1 Iteration 97 Try 1 RMS(Cart)= 0.00004683 RMS(Int)= 0.02318174 OIter 1 Iteration 98 Try 1 RMS(Cart)= 0.00004678 RMS(Int)= 0.02321219 OIter 1 Iteration 99 Try 1 RMS(Cart)= 0.00004674 RMS(Int)= 0.02324321 OIter 1 Iteration 100 Try 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.02327478 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03819 0.07062 0.06423 0.00000 0.06450 4.10269 R2 6.43580 0.08107 0.07860 0.00000 0.07843 6.51423 R3 6.44608 0.08499 0.08118 0.00000 0.08103 6.52711 R4 4.16119 0.08716 0.09559 0.00000 0.09647 4.25766 R5 4.02497 0.06895 0.06146 0.00000 0.06210 4.08707 R6 6.53544 0.07806 0.08395 0.00000 0.08362 6.61906 R7 6.54039 0.08735 0.08545 0.00000 0.08527 6.62566 R8 6.53095 0.09023 0.08327 0.00000 0.08314 6.61409 R9 4.01934 0.06477 0.05954 0.00000 0.05981 4.07915 R10 4.04135 0.07369 0.06504 0.00000 0.06534 4.10669 R11 5.88851 0.05513 0.05349 0.00000 0.05328 5.94179 R12 6.59523 0.09788 0.09077 0.00000 0.09065 6.68588 R13 6.35408 0.08178 0.07588 0.00000 0.07572 6.42980 R14 4.00707 0.06998 0.05675 0.00000 0.05716 4.06424 R15 6.51926 0.09907 0.08834 0.00000 0.08827 6.60753 R16 6.22497 0.08743 0.08401 0.00000 0.08389 6.30886 R17 4.03602 0.07191 0.06365 0.00000 0.06391 4.09993 R18 6.43062 0.09079 0.07745 0.00000 0.07735 6.50796 R19 6.51259 0.09967 0.09183 0.00000 0.09175 6.60433 R20 4.00344 0.05496 0.04986 0.00000 0.04974 4.05318 R21 6.53833 0.09397 0.08516 0.00000 0.08500 6.62334 R22 6.57372 0.09231 0.08344 0.00000 0.08326 6.65698 R23 6.57052 0.09047 0.08293 0.00000 0.08280 6.65332 R24 6.36324 0.08031 0.07747 0.00000 0.07731 6.44055 R25 4.05029 0.08254 0.08598 0.00000 0.08635 4.13664 R26 5.99588 0.08053 0.07101 0.00000 0.07090 6.06678 R27 4.01768 0.06381 0.05878 0.00000 0.05882 4.07650 R28 6.39776 0.08728 0.07899 0.00000 0.07889 6.47665 R29 6.56797 0.08193 0.07406 0.00000 0.07398 6.64195 R30 4.13169 0.08587 0.08847 0.00000 0.08938 4.22107 R31 4.09620 0.08257 0.07894 0.00000 0.07940 4.17561 R32 4.02646 0.06906 0.06199 0.00000 0.06274 4.08920 R33 6.42020 0.08613 0.08798 0.00000 0.08777 6.50797 R34 3.96154 0.06577 0.05426 0.00000 0.05467 4.01621 R35 6.52289 0.08903 0.08536 0.00000 0.08522 6.60811 R36 3.92079 0.08220 0.08054 0.00000 0.08135 4.00214 R37 6.40801 0.09567 0.08771 0.00000 0.08764 6.49565 R38 4.04053 0.06755 0.06436 0.00000 0.06437 4.10489 R39 6.56835 0.10106 0.09257 0.00000 0.09248 6.66083 R40 4.08908 0.08487 0.07737 0.00000 0.07797 4.16705 R41 6.47924 0.08181 0.07968 0.00000 0.07944 6.55868 R42 4.07872 0.08240 0.07473 0.00000 0.07528 4.15400 R43 6.52498 0.10042 0.09131 0.00000 0.09124 6.61622 R44 6.47237 0.08310 0.08112 0.00000 0.08087 6.55324 R45 6.55458 0.08237 0.07955 0.00000 0.07929 6.63388 R46 6.57433 0.08135 0.08137 0.00000 0.08117 6.65550 R47 4.02123 0.07990 0.07900 0.00000 0.07938 4.10061 R48 3.99126 0.05797 0.05198 0.00000 0.05188 4.04314 R49 3.98128 0.05667 0.04950 0.00000 0.04940 4.03069 R50 6.45161 0.08229 0.07927 0.00000 0.07914 6.53075 R51 4.09159 0.08006 0.07751 0.00000 0.07784 4.16942 R52 6.51254 0.09337 0.08383 0.00000 0.08366 6.59619 R53 6.52069 0.08984 0.08072 0.00000 0.08059 6.60128 R54 6.21282 0.08505 0.07130 0.00000 0.07121 6.28403 R55 6.42168 0.08985 0.08169 0.00000 0.08158 6.50327 R56 3.96301 0.05422 0.04510 0.00000 0.04505 4.00807 R57 6.49371 0.08697 0.07426 0.00000 0.07422 6.56793 R58 3.99629 0.06715 0.05460 0.00000 0.05539 4.05167 R59 4.09434 0.05662 0.04847 0.00000 0.04886 4.14320 R60 6.67985 0.08285 0.07809 0.00000 0.07793 6.75778 R61 4.15392 0.08746 0.09383 0.00000 0.09475 4.24867 R62 6.56134 0.07513 0.08086 0.00000 0.08044 6.64179 R63 3.96118 0.07319 0.06632 0.00000 0.06691 4.02810 R64 4.00630 0.06593 0.05696 0.00000 0.05770 4.06400 R65 4.01521 0.06955 0.05879 0.00000 0.05921 4.07442 R66 6.31777 0.08710 0.07749 0.00000 0.07740 6.39516 R67 4.13457 0.06745 0.05754 0.00000 0.05785 4.19242 R68 6.41010 0.08821 0.08657 0.00000 0.08646 6.49657 R69 6.45250 0.08450 0.08176 0.00000 0.08160 6.53410 R70 4.08990 0.07855 0.07717 0.00000 0.07755 4.16745 R71 6.54258 0.09100 0.08618 0.00000 0.08606 6.62865 R72 6.45619 0.08753 0.07842 0.00000 0.07832 6.53451 R73 3.98240 0.05736 0.05001 0.00000 0.05001 4.03241 R74 6.54840 0.08068 0.06552 0.00000 0.06542 6.61382 R75 6.45844 0.08415 0.07492 0.00000 0.07485 6.53328 R76 4.00399 0.06744 0.05603 0.00000 0.05649 4.06048 R77 6.55644 0.08766 0.08431 0.00000 0.08420 6.64065 R78 6.42653 0.09085 0.08149 0.00000 0.08145 6.50798 R79 4.02946 0.07601 0.06223 0.00000 0.06257 4.09203 R80 6.40111 0.08987 0.07986 0.00000 0.07978 6.48089 R81 3.89435 0.07953 0.07762 0.00000 0.07806 3.97241 R82 4.14602 0.08580 0.09193 0.00000 0.09285 4.23887 R83 6.46276 0.08839 0.08035 0.00000 0.08025 6.54301 R84 4.03306 0.06460 0.05548 0.00000 0.05591 4.08897 R85 6.50724 0.08149 0.07872 0.00000 0.07854 6.58579 R86 4.15603 0.08488 0.09418 0.00000 0.09497 4.25099 R87 6.54165 0.07367 0.07820 0.00000 0.07782 6.61946 R88 4.02303 0.06860 0.06072 0.00000 0.06114 4.08418 R89 6.47407 0.07813 0.07318 0.00000 0.07302 6.54709 R90 3.99540 0.06805 0.05405 0.00000 0.05457 4.04997 R91 6.34247 0.08976 0.08408 0.00000 0.08404 6.42651 R92 4.04709 0.07470 0.06657 0.00000 0.06691 4.11400 R93 6.46997 0.08670 0.07901 0.00000 0.07891 6.54888 R94 4.16932 0.08534 0.08601 0.00000 0.08690 4.25622 R95 4.07463 0.05537 0.04500 0.00000 0.04544 4.12007 R96 4.06516 0.07655 0.07120 0.00000 0.07166 4.13681 R97 6.42126 0.07479 0.07508 0.00000 0.07491 6.49617 R98 6.43654 0.08829 0.07885 0.00000 0.07871 6.51525 R99 3.99277 0.08684 0.08105 0.00000 0.08148 4.07425 R100 3.83744 0.05573 0.04661 0.00000 0.04657 3.88401 R101 6.57163 0.10482 0.09107 0.00000 0.09093 6.66257 R102 6.52364 0.10085 0.08720 0.00000 0.08707 6.61072 R103 6.52671 0.09083 0.07812 0.00000 0.07798 6.60468 R104 3.97973 0.05946 0.05000 0.00000 0.05038 4.03011 R105 4.04526 0.07838 0.06629 0.00000 0.06677 4.11203 R106 6.55252 0.09337 0.08033 0.00000 0.08023 6.63274 R107 5.90537 0.04854 0.05727 0.00000 0.05712 5.96249 R108 6.03365 0.08488 0.08734 0.00000 0.08716 6.12081 R109 3.99410 0.07002 0.05680 0.00000 0.05941 4.05351 R110 6.46506 0.10598 0.08853 0.00000 0.08838 6.55344 R111 5.91081 0.06313 0.05868 0.00000 0.05850 5.96931 R112 5.99837 0.08282 0.07620 0.00000 0.07613 6.07450 R113 3.81030 0.06875 0.06407 0.00000 0.06426 3.87456 R114 6.46814 0.09631 0.08234 0.00000 0.08228 6.55042 R115 6.44841 0.09783 0.08388 0.00000 0.08386 6.53227 R116 6.56573 0.07917 0.07029 0.00000 0.07019 6.63592 R117 6.00303 0.08203 0.07527 0.00000 0.07521 6.07824 R118 4.03831 0.08114 0.07849 0.00000 0.07885 4.11717 R119 3.93763 0.05145 0.03787 0.00000 0.03735 3.97498 R120 3.99023 0.05713 0.05189 0.00000 0.05188 4.04211 R121 3.93975 0.04580 0.03932 0.00000 0.03926 3.97901 R122 6.42867 0.10066 0.08667 0.00000 0.08651 6.51518 R123 3.86487 0.10839 0.14638 0.00000 0.14708 4.01196 R124 6.53810 0.09764 0.09621 0.00000 0.09614 6.63423 R125 3.87220 0.06291 0.05344 0.00000 0.05343 3.92563 R126 6.48241 0.09325 0.07994 0.00000 0.07982 6.56223 R127 4.03022 0.06550 0.06202 0.00000 0.06213 4.09235 R128 6.54078 0.08980 0.08607 0.00000 0.08612 6.62690 R129 3.96784 0.06043 0.05631 0.00000 0.05624 4.02408 R130 6.50642 0.09321 0.08018 0.00000 0.08010 6.58652 R131 4.01611 0.05550 0.04932 0.00000 0.04927 4.06538 R132 6.45386 0.08400 0.07374 0.00000 0.07365 6.52751 R133 6.72850 0.08886 0.07293 0.00000 0.07278 6.80128 R134 6.57277 0.08967 0.07735 0.00000 0.07726 6.65002 R135 6.57682 0.09481 0.08438 0.00000 0.08434 6.66116 R136 3.96456 0.06812 0.02786 0.00000 0.02954 3.99409 R137 3.93947 0.04659 0.03937 0.00000 0.03937 3.97884 R138 3.92295 0.04674 0.03519 0.00000 0.03515 3.95810 R139 6.45419 0.09288 0.09306 0.00000 0.09309 6.54727 R140 4.06204 0.07734 0.07057 0.00000 0.07109 4.13313 R141 6.49733 0.09683 0.08056 0.00000 0.08061 6.57795 R142 6.48646 0.08106 0.07243 0.00000 0.07237 6.55883 R143 3.93958 0.04734 0.03923 0.00000 0.03913 3.97870 R144 4.10534 0.07949 0.08133 0.00000 0.08183 4.18717 R145 6.53705 0.08348 0.08195 0.00000 0.08182 6.61886 R146 4.15377 0.06952 0.05857 0.00000 0.05885 4.21262 R147 6.62023 0.10042 0.08653 0.00000 0.08643 6.70666 R148 4.01664 0.04296 0.03108 0.00000 0.03094 4.04758 R149 3.97204 0.05282 0.04734 0.00000 0.04729 4.01934 R150 3.97342 0.06140 0.04880 0.00000 0.04950 4.02292 R151 6.25333 0.07632 0.06128 0.00000 0.06103 6.31436 R152 4.05914 0.06349 0.03941 0.00000 0.04004 4.09918 R153 6.49998 0.08491 0.07688 0.00000 0.07676 6.57674 R154 6.49222 0.08141 0.07511 0.00000 0.07501 6.56724 R155 4.07294 0.07652 0.07301 0.00000 0.07338 4.14632 R156 6.49950 0.08061 0.07562 0.00000 0.07555 6.57505 R157 3.95094 0.06021 0.04336 0.00000 0.04411 3.99505 R158 6.50535 0.08523 0.08268 0.00000 0.08255 6.58790 R159 3.93182 0.08863 0.09693 0.00000 0.09736 4.02918 R160 4.06497 0.07892 0.07105 0.00000 0.07145 4.13642 R161 6.38543 0.07909 0.06534 0.00000 0.06522 6.45065 R162 4.18733 0.06287 0.04871 0.00000 0.04902 4.23634 R163 6.70859 0.07225 0.06558 0.00000 0.06545 6.77404 R164 4.05465 0.08009 0.07508 0.00000 0.07553 4.13019 R165 6.77368 0.09912 0.08694 0.00000 0.08691 6.86060 R166 3.99351 0.06104 0.05346 0.00000 0.05394 4.04745 R167 6.50328 0.07061 0.06286 0.00000 0.06270 6.56598 R168 3.96274 0.05888 0.04600 0.00000 0.04659 4.00933 R169 4.15053 0.06402 0.05135 0.00000 0.05170 4.20223 R170 4.11275 0.06562 0.05228 0.00000 0.05261 4.16535 A1 1.91658 0.00792 0.00720 0.00000 0.00677 1.92335 A2 1.95748 0.02064 0.01627 0.00000 0.01594 1.97342 A3 1.58196 0.00860 0.00549 0.00000 0.00541 1.58736 A4 1.60455 0.01176 0.00821 0.00000 0.00807 1.61263 A5 1.56970 0.00132 0.00104 0.00000 0.00102 1.57072 A6 1.27511 0.00418 0.00437 0.00000 0.00422 1.27933 A7 2.17408 0.01539 0.01217 0.00000 0.01193 2.18601 A8 1.56636 0.00392 0.00214 0.00000 0.00211 1.56846 A9 2.09977 0.00132 0.00106 0.00000 0.00104 2.10081 A10 2.17617 0.01119 0.01115 0.00000 0.01076 2.18693 A11 1.31041 0.01448 0.01180 0.00000 0.01160 1.32200 A12 1.56322 0.00140 0.00067 0.00000 0.00066 1.56388 A13 1.93444 0.00155 0.00285 0.00000 0.00235 1.93679 A14 1.59459 0.01047 0.01063 0.00000 0.01025 1.60484 A15 2.55896 0.00606 0.00651 0.00000 0.00615 2.56511 A16 1.57259 0.00354 0.00367 0.00000 0.00359 1.57619 A17 2.08017 -0.00060 0.00018 0.00000 0.00017 2.08034 A18 1.62509 0.00814 0.00689 0.00000 0.00679 1.63188 A19 1.59458 -0.00123 -0.00033 0.00000 -0.00034 1.59423 A20 1.80149 -0.00185 -0.00267 0.00000 -0.00260 1.79889 A21 2.48066 0.00670 0.00480 0.00000 0.00476 2.48542 A22 2.51349 -0.00164 -0.00188 0.00000 -0.00184 2.51165 A23 1.63110 0.00810 0.00781 0.00000 0.00765 1.63875 A24 1.98627 0.01932 0.01614 0.00000 0.01588 2.00215 A25 1.60017 0.00657 0.00492 0.00000 0.00484 1.60501 A26 1.83353 0.00072 0.00022 0.00000 0.00024 1.83377 A27 2.07896 -0.00066 -0.00185 0.00000 -0.00181 2.07715 A28 1.56786 -0.00126 0.00034 0.00000 0.00031 1.56817 A29 1.58269 0.00854 0.00840 0.00000 0.00825 1.59094 A30 1.54593 0.00716 0.00481 0.00000 0.00468 1.55061 A31 1.52839 -0.00035 -0.00130 0.00000 -0.00127 1.52712 A32 2.50296 -0.00182 -0.00123 0.00000 -0.00122 2.50174 A33 2.52471 -0.00135 -0.00255 0.00000 -0.00268 2.52204 A34 1.90109 -0.00146 -0.00129 0.00000 -0.00126 1.89983 A35 2.13951 0.00248 0.00355 0.00000 0.00346 2.14297 A36 1.88210 -0.00635 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0.00000 -0.00637 -0.41883 D1830 -2.31077 -0.02930 -0.02582 0.00000 -0.02544 -2.33621 D1831 -1.63269 -0.01112 -0.00659 0.00000 -0.00647 -1.63916 D1832 2.24240 0.02944 0.02741 0.00000 0.02709 2.26949 D1833 1.85855 0.01804 0.01800 0.00000 0.01781 1.87636 D1834 -0.03976 -0.00116 -0.00129 0.00000 -0.00126 -0.04102 D1835 0.63832 0.01702 0.01794 0.00000 0.01772 0.65603 D1836 1.99763 -0.02368 -0.01998 0.00000 -0.01935 1.97828 D1837 -0.01094 0.00119 0.00165 0.00000 0.00161 -0.00933 D1838 -0.62720 -0.00639 -0.00762 0.00000 -0.00750 -0.63469 D1839 1.58655 0.00011 -0.00034 0.00000 -0.00034 1.58621 D1840 1.66050 0.01100 0.00774 0.00000 0.00770 1.66820 D1841 0.36789 -0.00162 0.00090 0.00000 0.00083 0.36873 D1842 -0.23294 0.00930 0.00903 0.00000 0.00901 -0.22394 D1843 -0.84920 0.00172 -0.00024 0.00000 -0.00010 -0.84930 D1844 1.36455 0.00822 0.00704 0.00000 0.00706 1.37161 D1845 1.43850 0.01911 0.01512 0.00000 0.01510 1.45359 D1846 0.14589 0.00649 0.00828 0.00000 0.00823 0.15412 D1847 -0.96820 -0.00011 0.00072 0.00000 0.00070 -0.96751 D1848 -1.58446 -0.00769 -0.00855 0.00000 -0.00841 -1.59287 D1849 0.62929 -0.00120 -0.00127 0.00000 -0.00125 0.62804 D1850 0.70324 0.00970 0.00682 0.00000 0.00679 0.71002 D1851 -0.58937 -0.00292 -0.00003 0.00000 -0.00008 -0.58945 D1852 1.60995 0.01122 0.01214 0.00000 0.01170 1.62165 D1853 0.99369 0.00364 0.00287 0.00000 0.00259 0.99629 D1854 -3.07575 0.01014 0.01015 0.00000 0.00976 -3.06599 D1855 -3.00180 0.02103 0.01823 0.00000 0.01779 -2.98401 D1856 1.98878 0.00842 0.01139 0.00000 0.01093 1.99971 D1857 0.34502 0.01593 0.01285 0.00000 0.01265 0.35767 D1858 1.30897 0.01670 0.01328 0.00000 0.01308 1.32205 D1859 -0.01922 0.00136 0.00088 0.00000 0.00089 -0.01832 D1860 1.97745 0.02467 0.02226 0.00000 0.02194 1.99938 D1861 -0.97436 -0.00092 -0.00070 0.00000 -0.00069 -0.97505 D1862 -0.01041 -0.00015 -0.00027 0.00000 -0.00027 -0.01067 D1863 -1.33859 -0.01548 -0.01267 0.00000 -0.01245 -1.35104 D1864 0.65807 0.00782 0.00871 0.00000 0.00859 0.66666 D1865 -0.03324 0.00020 0.00042 0.00000 0.00042 -0.03282 D1866 0.93070 0.00097 0.00085 0.00000 0.00085 0.93155 D1867 -0.39748 -0.01436 -0.01155 0.00000 -0.01134 -0.40882 D1868 1.59918 0.00894 0.00983 0.00000 0.00971 1.60889 D1869 -1.63199 -0.00779 -0.00740 0.00000 -0.00729 -1.63928 D1870 -0.66804 -0.00702 -0.00697 0.00000 -0.00686 -0.67490 D1871 -1.99623 -0.02236 -0.01937 0.00000 -0.01904 -2.01527 D1872 0.00044 0.00095 0.00201 0.00000 0.00200 0.00244 D1873 0.94592 0.00142 0.00042 0.00000 0.00042 0.94634 D1874 0.19508 -0.00705 -0.00629 0.00000 -0.00627 0.18881 D1875 -0.00848 -0.00126 -0.00167 0.00000 -0.00163 -0.01011 D1876 -1.62147 -0.01138 -0.01300 0.00000 -0.01256 -1.63404 D1877 1.58278 0.00746 0.00680 0.00000 0.00668 1.58946 D1878 0.83195 -0.00101 0.00009 0.00000 -0.00001 0.83194 D1879 0.62839 0.00478 0.00471 0.00000 0.00463 0.63301 D1880 -0.98461 -0.00534 -0.00662 0.00000 -0.00631 -0.99091 D1881 0.52599 0.00243 0.00066 0.00000 0.00068 0.52667 D1882 -0.22484 -0.00604 -0.00605 0.00000 -0.00601 -0.23086 D1883 -0.42841 -0.00025 -0.00143 0.00000 -0.00137 -0.42978 D1884 -2.04140 -0.01037 -0.01276 0.00000 -0.01231 -2.05371 D1885 -0.72965 -0.01137 -0.01006 0.00000 -0.00984 -0.73949 D1886 -1.48048 -0.01984 -0.01676 0.00000 -0.01654 -1.49702 D1887 -1.68405 -0.01405 -0.01214 0.00000 -0.01190 -1.69594 D1888 2.98615 -0.02417 -0.02347 0.00000 -0.02283 2.96332 D1889 -0.66296 0.00179 0.00140 0.00000 0.00138 -0.66157 D1890 -1.41379 -0.00668 -0.00530 0.00000 -0.00531 -1.41910 D1891 -1.61736 -0.00089 -0.00068 0.00000 -0.00067 -1.61802 D1892 3.05284 -0.01101 -0.01201 0.00000 -0.01160 3.04123 D1893 1.93609 -0.02331 -0.01954 0.00000 -0.01906 1.91703 D1894 -0.02851 0.00020 -0.00006 0.00000 -0.00006 -0.02857 D1895 0.57821 0.00015 0.00047 0.00000 0.00045 0.57866 D1896 -0.51266 -0.00039 -0.00129 0.00000 -0.00125 -0.51391 D1897 0.94472 0.00077 0.00051 0.00000 0.00048 0.94520 D1898 -1.60849 -0.01501 -0.01395 0.00000 -0.01378 -1.62227 D1899 -1.56153 0.00187 0.00075 0.00000 0.00076 -1.56078 D1900 -1.59359 0.00109 0.00052 0.00000 0.00053 -1.59306 D1901 -0.98687 0.00103 0.00105 0.00000 0.00104 -0.98583 D1902 -2.07774 0.00050 -0.00071 0.00000 -0.00066 -2.07840 D1903 -0.62036 0.00166 0.00109 0.00000 0.00107 -0.61929 D1904 3.10961 -0.01412 -0.01337 0.00000 -0.01319 3.09642 D1905 -3.12662 0.00275 0.00133 0.00000 0.00135 -3.12527 D1906 -1.63077 -0.01026 -0.00966 0.00000 -0.00951 -1.64028 D1907 -1.02405 -0.01032 -0.00913 0.00000 -0.00900 -1.03305 D1908 -2.11492 -0.01085 -0.01089 0.00000 -0.01070 -2.12562 D1909 -0.65754 -0.00969 -0.00909 0.00000 -0.00897 -0.66651 D1910 3.07243 -0.02547 -0.02355 0.00000 -0.02323 3.04920 D1911 3.11939 -0.00859 -0.00885 0.00000 -0.00869 3.11070 D1912 -0.47761 -0.00105 -0.00001 0.00000 -0.00004 -0.47765 D1913 0.12911 -0.00111 0.00052 0.00000 0.00048 0.12959 D1914 -0.96176 -0.00164 -0.00124 0.00000 -0.00123 -0.96298 D1915 0.49562 -0.00048 0.00056 0.00000 0.00050 0.49613 D1916 -2.05760 -0.01626 -0.01390 0.00000 -0.01375 -2.07135 D1917 -2.01064 0.00062 0.00080 0.00000 0.00078 -2.00986 D1918 0.26987 0.01109 0.00919 0.00000 0.00911 0.27898 D1919 0.87659 0.01103 0.00972 0.00000 0.00962 0.88622 D1920 -0.21427 0.01049 0.00796 0.00000 0.00792 -0.20635 D1921 1.24311 0.01165 0.00976 0.00000 0.00965 1.25276 D1922 -1.31011 -0.00412 -0.00470 0.00000 -0.00461 -1.31472 D1923 -1.26315 0.01275 0.01000 0.00000 0.00992 -1.25323 D1924 -0.94086 -0.00082 -0.00100 0.00000 -0.00096 -0.94183 D1925 0.37250 0.00046 0.00072 0.00000 0.00070 0.37320 D1926 -0.58082 0.00207 0.00152 0.00000 0.00151 -0.57930 D1927 0.01572 0.00062 0.00036 0.00000 0.00036 0.01608 D1928 1.57368 -0.00213 -0.00163 0.00000 -0.00161 1.57206 D1929 1.62985 0.01512 0.01519 0.00000 0.01497 1.64482 D1930 -0.44542 0.00193 -0.00067 0.00000 -0.00060 -0.44602 D1931 0.86794 0.00321 0.00105 0.00000 0.00106 0.86900 D1932 -0.08538 0.00483 0.00185 0.00000 0.00188 -0.08350 D1933 0.51116 0.00338 0.00069 0.00000 0.00072 0.51188 D1934 2.06912 0.00062 -0.00130 0.00000 -0.00125 2.06787 D1935 2.12530 0.01788 0.01552 0.00000 0.01533 2.14063 D1936 -1.21654 -0.01235 -0.01060 0.00000 -0.01044 -1.22698 D1937 0.09682 -0.01107 -0.00888 0.00000 -0.00877 0.08805 D1938 -0.85650 -0.00946 -0.00808 0.00000 -0.00796 -0.86445 D1939 -0.25996 -0.01091 -0.00924 0.00000 -0.00911 -0.26907 D1940 1.29800 -0.01367 -0.01123 0.00000 -0.01108 1.28691 D1941 1.35417 0.00359 0.00559 0.00000 0.00550 1.35967 D1942 0.63150 -0.00166 -0.00116 0.00000 -0.00113 0.63037 D1943 1.94486 -0.00038 0.00057 0.00000 0.00053 1.94539 D1944 0.99155 0.00123 0.00136 0.00000 0.00135 0.99289 D1945 1.58809 -0.00022 0.00021 0.00000 0.00019 1.58828 D1946 -3.13714 -0.00297 -0.00178 0.00000 -0.00178 -3.13892 D1947 -3.08097 0.01428 0.01503 0.00000 0.01480 -3.06616 D1948 0.65508 0.01013 0.01039 0.00000 0.01024 0.66532 D1949 1.96843 0.01141 0.01212 0.00000 0.01191 1.98034 D1950 1.01512 0.01302 0.01291 0.00000 0.01272 1.02784 D1951 1.61166 0.01157 0.01176 0.00000 0.01157 1.62322 D1952 -3.11357 0.00882 0.00977 0.00000 0.00960 -3.10397 D1953 -3.05739 0.02607 0.02658 0.00000 0.02618 -3.03122 D1954 1.05332 0.00886 0.01575 0.00000 0.01559 1.06891 D1955 1.67599 0.00977 0.00877 0.00000 0.00875 1.68474 D1956 1.02398 0.00002 0.00809 0.00000 0.00795 1.03193 D1957 1.64664 0.00093 0.00111 0.00000 0.00111 1.64776 D1958 -0.14107 -0.00017 0.00718 0.00000 0.00709 -0.13398 D1959 0.48160 0.00074 0.00021 0.00000 0.00025 0.48185 D1960 -0.87889 -0.00228 0.00480 0.00000 0.00473 -0.87416 D1961 -0.25623 -0.00137 -0.00217 0.00000 -0.00211 -0.25834 D1962 -0.58714 -0.00031 0.00767 0.00000 0.00754 -0.57960 D1963 0.03553 0.00059 0.00069 0.00000 0.00070 0.03622 D1964 -1.53223 0.00048 0.00751 0.00000 0.00737 -1.52486 D1965 -0.90956 0.00139 0.00053 0.00000 0.00053 -0.90903 D1966 -1.02338 -0.00914 -0.00714 0.00000 -0.00713 -1.03051 D1967 -1.61884 -0.00680 -0.00569 0.00000 -0.00574 -1.62458 D1968 -0.62773 -0.00641 -0.00500 0.00000 -0.00505 -0.63278 D1969 0.69116 -0.00920 -0.00715 0.00000 -0.00716 0.68401 D1970 1.11867 0.00096 -0.00033 0.00000 -0.00050 1.11817 D1971 0.19304 -0.00203 -0.00013 0.00000 -0.00011 0.19293 D1972 -0.40242 0.00031 0.00132 0.00000 0.00128 -0.40115 D1973 0.58868 0.00070 0.00200 0.00000 0.00197 0.59065 D1974 1.90758 -0.00209 -0.00014 0.00000 -0.00014 1.90744 D1975 2.33508 0.00807 0.00667 0.00000 0.00652 2.34160 D1976 -1.02351 -0.00165 -0.00162 0.00000 -0.00157 -1.02508 D1977 -1.61897 0.00069 -0.00017 0.00000 -0.00018 -1.61916 D1978 -0.62786 0.00108 0.00051 0.00000 0.00051 -0.62735 D1979 0.69103 -0.00171 -0.00163 0.00000 -0.00160 0.68943 D1980 1.11853 0.00845 0.00518 0.00000 0.00506 1.12359 D1981 0.84656 0.00351 0.00188 0.00000 0.00169 0.84824 D1982 0.25110 0.00585 0.00333 0.00000 0.00308 0.25417 D1983 1.24220 0.00624 0.00402 0.00000 0.00377 1.24597 D1984 2.56110 0.00345 0.00187 0.00000 0.00166 2.56276 D1985 2.98860 0.01361 0.00869 0.00000 0.00832 2.99692 D1986 0.55542 -0.00246 -0.00276 0.00000 -0.00269 0.55273 D1987 -0.04005 -0.00012 -0.00131 0.00000 -0.00130 -0.04134 D1988 0.95106 0.00028 -0.00062 0.00000 -0.00061 0.95046 D1989 2.26996 -0.00251 -0.00277 0.00000 -0.00272 2.26724 D1990 2.69746 0.00765 0.00405 0.00000 0.00394 2.70140 D1991 -3.14138 0.00312 0.00011 0.00000 -0.00016 -3.14154 D1992 -1.99776 0.01366 0.00989 0.00000 0.00940 -1.98836 D1993 3.08573 -0.00048 -0.00097 0.00000 -0.00097 3.08477 D1994 1.95510 -0.00555 -0.00570 0.00000 -0.00563 1.94947 D1995 -2.06849 0.00590 0.00474 0.00000 0.00470 -2.06379 D1996 0.64708 0.00471 0.00455 0.00000 0.00450 0.65158 D1997 -3.11290 0.01030 0.00579 0.00000 0.00565 -3.10724 D1998 2.57986 0.00270 0.00457 0.00000 0.00455 2.58441 D1999 1.31009 0.00534 0.00503 0.00000 0.00497 1.31506 D2000 1.60524 0.00376 0.00464 0.00000 0.00459 1.60983 D2001 -0.04650 0.00005 0.00064 0.00000 0.00062 -0.04588 D2002 2.47670 0.00564 0.00188 0.00000 0.00177 2.47848 D2003 1.88628 -0.00196 0.00066 0.00000 0.00067 1.88695 D2004 0.61650 0.00068 0.00112 0.00000 0.00109 0.61759 D2005 0.91166 -0.00091 0.00073 0.00000 0.00071 0.91237 D2006 -2.54663 -0.00473 -0.00435 0.00000 -0.00427 -2.55090 D2007 -0.02342 0.00086 -0.00311 0.00000 -0.00311 -0.02654 D2008 -0.61385 -0.00674 -0.00433 0.00000 -0.00422 -0.61807 D2009 -1.88363 -0.00410 -0.00386 0.00000 -0.00380 -1.88742 D2010 -1.58847 -0.00568 -0.00426 0.00000 -0.00417 -1.59264 D2011 -1.89326 0.00212 0.00119 0.00000 0.00114 -1.89211 D2012 0.62995 0.00771 0.00243 0.00000 0.00230 0.63225 D2013 0.03952 0.00011 0.00121 0.00000 0.00119 0.04072 D2014 -1.23025 0.00275 0.00167 0.00000 0.00162 -1.22864 D2015 -0.93510 0.00117 0.00128 0.00000 0.00124 -0.93386 D2016 -0.76852 -0.00273 -0.00243 0.00000 -0.00240 -0.77092 D2017 1.75468 0.00286 -0.00119 0.00000 -0.00124 1.75344 D2018 1.16426 -0.00475 -0.00241 0.00000 -0.00235 1.16191 D2019 -0.10552 -0.00211 -0.00194 0.00000 -0.00193 -0.10745 D2020 0.18964 -0.00369 -0.00233 0.00000 -0.00230 0.18733 D2021 -1.09006 0.00243 0.00254 0.00000 0.00247 -1.08759 D2022 1.43315 0.00802 0.00379 0.00000 0.00363 1.43677 D2023 0.84272 0.00042 0.00256 0.00000 0.00252 0.84524 D2024 -0.42706 0.00306 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-0.00081 0.00000 -0.00079 -1.48423 D2800 -0.31375 0.00089 0.00101 0.00000 0.00098 -0.31277 D2801 -1.50226 -0.00074 -0.00179 0.00000 -0.00175 -1.50401 D2802 0.37566 0.00987 0.00739 0.00000 0.00720 0.38286 D2803 0.07616 -0.00024 -0.00060 0.00000 -0.00058 0.07558 D2804 -0.91386 0.00105 0.00093 0.00000 0.00093 -0.91292 D2805 0.25584 0.00191 0.00276 0.00000 0.00269 0.25853 D2806 -0.93267 0.00027 -0.00005 0.00000 -0.00003 -0.93271 D2807 0.94525 0.01088 0.00913 0.00000 0.00892 0.95416 D2808 0.64575 0.00078 0.00115 0.00000 0.00113 0.64688 D2809 -0.56554 -0.00034 -0.00153 0.00000 -0.00151 -0.56705 D2810 0.60415 0.00051 0.00030 0.00000 0.00025 0.60440 D2811 -0.58436 -0.00113 -0.00251 0.00000 -0.00248 -0.58683 D2812 1.29356 0.00948 0.00667 0.00000 0.00647 1.30003 D2813 0.99406 -0.00062 -0.00131 0.00000 -0.00131 0.99276 D2814 0.70289 -0.00170 -0.00057 0.00000 -0.00057 0.70232 D2815 1.87258 -0.00085 0.00125 0.00000 0.00119 1.87378 D2816 0.68407 -0.00249 -0.00155 0.00000 -0.00153 0.68254 D2817 2.56199 0.00812 0.00763 0.00000 0.00742 2.56941 D2818 2.26249 -0.00198 -0.00035 0.00000 -0.00036 2.26213 D2819 1.05946 0.01281 0.01124 0.00000 0.01114 1.07061 D2820 2.22916 0.01366 0.01306 0.00000 0.01290 2.24206 D2821 1.04065 0.01202 0.01026 0.00000 0.01018 1.05082 D2822 2.91857 0.02263 0.01944 0.00000 0.01913 2.93769 D2823 2.61907 0.01253 0.01146 0.00000 0.01134 2.63041 D2824 0.01050 0.00013 0.00077 0.00000 0.00076 0.01126 D2825 0.65666 0.00623 0.00413 0.00000 0.00412 0.66078 D2826 -0.62352 -0.00293 -0.00268 0.00000 -0.00265 -0.62616 D2827 0.02264 0.00316 0.00068 0.00000 0.00071 0.02336 D2828 -0.96990 0.00184 0.00031 0.00000 0.00030 -0.96961 D2829 -0.32374 0.00793 0.00367 0.00000 0.00366 -0.32009 D2830 1.69501 0.01726 0.01766 0.00000 0.01739 1.71240 D2831 2.34117 0.02335 0.02102 0.00000 0.02075 2.36192 D2832 1.02821 -0.00084 -0.00107 0.00000 -0.00104 1.02717 D2833 1.67437 0.00525 0.00229 0.00000 0.00232 1.67669 D2834 -0.35633 0.00050 0.00100 0.00000 0.00100 -0.35534 D2835 -1.47406 0.00044 -0.00099 0.00000 -0.00096 -1.47502 D2836 0.02850 0.00013 0.00019 0.00000 0.00019 0.02869 D2837 0.24152 0.00032 0.00099 0.00000 0.00099 0.24251 D2838 -1.57427 -0.00802 -0.00683 0.00000 -0.00670 -1.58097 D2839 0.97279 -0.00002 0.00124 0.00000 0.00123 0.97402 D2840 0.28368 0.00835 0.00807 0.00000 0.00801 0.29168 D2841 -0.83405 0.00829 0.00608 0.00000 0.00605 -0.82800 D2842 0.66851 0.00797 0.00726 0.00000 0.00720 0.67571 D2843 0.88153 0.00817 0.00806 0.00000 0.00800 0.88953 D2844 -0.93426 -0.00018 0.00025 0.00000 0.00031 -0.93395 D2845 1.61280 0.00783 0.00831 0.00000 0.00824 1.62104 D2846 -0.01201 -0.00049 -0.00002 0.00000 0.00000 -0.01200 D2847 2.76920 0.00955 0.00851 0.00000 0.00841 2.77761 D2848 2.41736 -0.00334 -0.00219 0.00000 -0.00217 2.41518 D2849 0.70909 0.00399 0.00392 0.00000 0.00387 0.71297 D2850 1.22918 -0.00174 -0.00108 0.00000 -0.00105 1.22813 D2851 -1.20219 -0.00077 -0.00163 0.00000 -0.00160 -1.20378 D2852 1.57902 0.00927 0.00691 0.00000 0.00681 1.58583 D2853 1.22717 -0.00361 -0.00380 0.00000 -0.00377 1.22340 D2854 -0.48109 0.00371 0.00231 0.00000 0.00227 -0.47881 D2855 0.03900 -0.00201 -0.00268 0.00000 -0.00265 0.03635 D2856 -2.40317 0.00119 -0.00101 0.00000 -0.00097 -2.40414 D2857 0.37804 0.01123 0.00753 0.00000 0.00743 0.38547 D2858 0.02620 -0.00166 -0.00317 0.00000 -0.00315 0.02305 D2859 -1.68206 0.00567 0.00293 0.00000 0.00290 -1.67917 D2860 -1.16198 -0.00005 -0.00206 0.00000 -0.00203 -1.16400 D2861 -2.77275 -0.01101 -0.00749 0.00000 -0.00724 -2.77999 D2862 0.00846 -0.00097 0.00105 0.00000 0.00117 0.00963 D2863 -0.34339 -0.01386 -0.00966 0.00000 -0.00941 -0.35280 D2864 -2.05165 -0.00653 -0.00355 0.00000 -0.00337 -2.05501 D2865 -1.53156 -0.01225 -0.00854 0.00000 -0.00829 -1.53985 D2866 -0.61927 -0.00496 -0.00413 0.00000 -0.00412 -0.62340 D2867 2.16194 0.00508 0.00440 0.00000 0.00428 2.16622 D2868 1.81009 -0.00781 -0.00630 0.00000 -0.00630 1.80379 D2869 0.10183 -0.00048 -0.00020 0.00000 -0.00026 0.10158 D2870 0.62192 -0.00621 -0.00519 0.00000 -0.00518 0.61674 D2871 1.99972 -0.02568 -0.02083 0.00000 -0.02017 1.97955 D2872 0.38863 0.00266 0.00346 0.00000 0.00340 0.39202 D2873 -0.20606 -0.00478 -0.00493 0.00000 -0.00489 -0.21095 D2874 1.50663 0.00030 0.00159 0.00000 0.00155 1.50818 D2875 0.91194 -0.00714 -0.00680 0.00000 -0.00673 0.90521 D2876 -0.03226 0.00034 0.00077 0.00000 0.00077 -0.03149 D2877 -0.62695 -0.00709 -0.00762 0.00000 -0.00752 -0.63447 D2878 -0.26972 0.00037 0.00080 0.00000 0.00080 -0.26892 D2879 -0.86441 -0.00706 -0.00759 0.00000 -0.00749 -0.87190 D2880 -1.02407 0.00205 0.00283 0.00000 0.00282 -1.02125 D2881 -1.61876 -0.00538 -0.00556 0.00000 -0.00547 -1.62423 D2882 1.56026 0.00836 0.00707 0.00000 0.00697 1.56723 D2883 0.96557 0.00092 -0.00132 0.00000 -0.00131 0.96426 D2884 -1.94005 0.02006 0.01526 0.00000 0.01478 -1.92527 D2885 -0.00408 0.00091 0.00094 0.00000 0.00092 -0.00315 D2886 0.81989 0.00090 0.00117 0.00000 0.00114 0.82104 D2887 1.81477 0.00029 0.00084 0.00000 0.00082 1.81559 D2888 0.60290 0.00432 0.00415 0.00000 0.00409 0.60699 D2889 2.54796 0.00640 0.00745 0.00000 0.00733 2.55529 D2890 -0.62826 -0.00065 -0.00022 0.00000 -0.00022 -0.62848 D2891 0.19570 -0.00067 0.00001 0.00000 0.00000 0.19571 D2892 1.19058 -0.00128 -0.00032 0.00000 -0.00032 1.19026 D2893 -0.02129 0.00276 0.00299 0.00000 0.00295 -0.01834 D2894 1.92378 0.00483 0.00629 0.00000 0.00619 1.92996 D2895 -1.90063 0.00075 0.00070 0.00000 0.00069 -1.89994 D2896 -1.07666 0.00073 0.00093 0.00000 0.00091 -1.07575 D2897 -0.08179 0.00013 0.00060 0.00000 0.00059 -0.08120 D2898 -1.29365 0.00416 0.00391 0.00000 0.00385 -1.28980 D2899 0.65141 0.00624 0.00721 0.00000 0.00709 0.65850 D2900 -0.97993 0.00213 0.00252 0.00000 0.00248 -0.97745 D2901 -0.15596 0.00211 0.00275 0.00000 0.00270 -0.15326 D2902 0.83892 0.00151 0.00242 0.00000 0.00237 0.84129 D2903 -0.37295 0.00554 0.00573 0.00000 0.00564 -0.36731 D2904 1.57211 0.00762 0.00903 0.00000 0.00888 1.58099 D2905 -2.55697 -0.00589 -0.00563 0.00000 -0.00556 -2.56253 D2906 -1.73300 -0.00591 -0.00540 0.00000 -0.00534 -1.73834 D2907 -0.73813 -0.00651 -0.00572 0.00000 -0.00566 -0.74379 D2908 -1.94999 -0.00248 -0.00242 0.00000 -0.00240 -1.95239 D2909 -0.00493 -0.00040 0.00089 0.00000 0.00084 -0.00409 D2910 -0.42899 0.00014 -0.00057 0.00000 -0.00056 -0.42955 D2911 -1.53778 0.00043 -0.00100 0.00000 -0.00097 -1.53875 D2912 0.89907 -0.00055 -0.00112 0.00000 -0.00113 0.89794 D2913 0.21934 0.00157 0.00112 0.00000 0.00110 0.22044 D2914 -0.01030 -0.00011 -0.00074 0.00000 -0.00073 -0.01103 D2915 -1.57415 -0.00932 -0.00907 0.00000 -0.00900 -1.58315 D2916 0.20923 0.00707 0.00631 0.00000 0.00622 0.21546 D2917 -0.89956 0.00736 0.00588 0.00000 0.00581 -0.89375 D2918 1.53729 0.00638 0.00575 0.00000 0.00565 1.54295 D2919 0.85757 0.00850 0.00800 0.00000 0.00788 0.86544 D2920 0.62792 0.00681 0.00614 0.00000 0.00605 0.63397 D2921 -0.93593 -0.00239 -0.00219 0.00000 -0.00222 -0.93814 D2922 1.78183 -0.02245 -0.01781 0.00000 -0.01719 1.76464 Item Value Threshold Converged? Maximum Force 0.108391 0.000450 NO RMS Force 0.017960 0.000300 NO Maximum Displacement 0.177437 0.001800 NO RMS Displacement 0.014552 0.001200 NO Predicted change in Energy=-1.050170D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 3.974808 2.929857 1.777955 2 34 0 1.807546 3.058051 1.778971 3 48 0 1.285660 4.039863 -0.071222 4 48 0 1.110429 1.000289 1.730952 5 34 0 4.819541 4.049459 0.014665 6 34 0 4.703345 0.893976 1.823285 7 48 0 4.029015 2.891333 -1.724071 8 48 0 3.942215 -0.090246 -0.002770 9 34 0 1.910169 3.000955 -1.847785 10 34 0 1.770733 -0.038553 -0.025522 11 48 0 1.093385 0.991956 -1.773915 12 34 0 4.783657 0.913210 -1.776904 13 48 0 3.910803 -0.065321 -3.473244 14 34 0 4.647675 -2.171936 0.028709 15 34 0 1.722071 -0.072644 -3.601324 16 48 0 1.034804 -2.040415 -0.046121 17 48 0 0.957428 -2.081225 -3.429164 18 34 0 1.749072 -3.217102 -1.785982 19 34 0 4.591161 -2.202797 -3.625444 20 48 0 3.846943 -3.106140 -1.711897 21 48 0 3.782154 -3.127731 1.749842 22 34 0 1.619178 -3.186842 1.744869 23 48 0 0.938949 -2.061752 3.460234 24 34 0 4.537052 -2.224349 3.666716 25 48 0 3.795981 -0.102801 3.516107 26 34 0 1.618182 -0.033395 3.592530 27 48 0 -1.336579 3.078297 1.757678 28 34 0 -3.520638 3.225916 1.774568 29 48 0 -4.037028 4.185106 -0.058862 30 48 0 -4.200950 1.159913 1.713343 31 34 0 -0.882842 4.107793 -0.081506 32 34 0 -1.045335 1.044067 1.795996 33 48 0 -1.537906 3.025235 -1.761849 34 48 0 -1.702953 0.071197 0.008161 35 34 0 -3.656213 3.109821 -1.875420 36 34 0 -3.866887 0.143379 -0.035628 37 48 0 -4.531077 1.190780 -1.737095 38 34 0 -1.027495 1.011635 -1.778987 39 48 0 -1.774919 0.014573 -3.476073 40 34 0 -1.098525 -1.992772 -0.044891 41 34 0 -3.987553 0.102124 -3.554530 42 48 0 -4.592895 -1.820837 0.007324 43 48 0 -4.712857 -1.886855 -3.331283 44 34 0 -3.983147 -3.014128 -1.698450 45 34 0 -1.200633 -2.135908 -3.598823 46 48 0 -1.852151 -3.075534 -1.732300 47 48 0 -1.794490 -3.023804 1.680357 48 34 0 -4.033418 -2.979799 1.784407 49 48 0 -4.654742 -1.837181 3.486103 50 34 0 -1.235768 -2.059801 3.560617 51 48 0 -1.769781 0.098664 3.532356 52 34 0 -3.970447 0.165327 3.638038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0095115 0.0066181 0.0065962 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10946.9124032923 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32970 LenP2D= 72477. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1485.74262586 A.U. after 26 cycles Convg = 0.3669D-08 -V/T = 2.2862 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32970 LenP2D= 72477. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.015055143 -0.120712028 -0.078735879 2 34 -0.103381190 -0.183876138 0.075318050 3 48 0.086349070 -0.142156112 -0.081569106 4 48 -0.016296297 -0.013385558 -0.051272813 5 34 0.069479129 -0.134704284 -0.087244335 6 34 -0.004757668 -0.004891790 -0.191628492 7 48 0.121759561 -0.071303999 -0.088685053 8 48 0.003364101 -0.008135260 -0.042830260 9 34 0.211705301 0.000898053 0.098975606 10 34 -0.002705757 -0.006237580 -0.010466244 11 48 0.042955228 0.010393857 -0.056499667 12 34 -0.004867766 0.023235814 -0.218708510 13 48 0.117541404 0.047605795 -0.049650838 14 34 -0.007596159 -0.006508864 -0.207503817 15 34 0.198928810 -0.000716186 0.061036367 16 48 -0.014662474 0.047934382 -0.059679093 17 48 0.071084264 0.112979657 -0.052061597 18 34 -0.115711948 0.178790165 0.109225597 19 34 0.080405087 0.126641101 -0.087747371 20 48 -0.000510448 0.123320263 -0.118631481 21 48 -0.100215798 0.069769806 -0.078054750 22 34 -0.095740827 0.179431732 0.078504825 23 48 -0.145372832 0.016228003 -0.068492595 24 34 -0.145410178 0.002610659 -0.087302734 25 48 -0.094023321 -0.068700463 -0.066925010 26 34 -0.104892875 -0.187089499 0.065676129 27 48 -0.034893954 -0.224325887 -0.078491218 28 34 -0.112759177 -0.181307443 0.099096513 29 48 0.086080945 -0.146234038 0.080661382 30 48 -0.057626335 -0.098137691 0.124791803 31 34 0.100411221 -0.214534918 0.069653234 32 34 -0.037344143 0.057610310 0.010143075 33 48 0.199939872 -0.031142003 -0.071333895 34 48 -0.013643101 0.003824698 -0.010157484 35 34 0.228278156 -0.026106651 0.127621318 36 34 0.032075697 0.044015374 0.032846517 37 48 0.037900900 0.023779715 0.191933406 38 34 -0.006188263 0.037599868 0.009287438 39 48 0.151639392 0.074785604 -0.028148071 40 34 0.012614136 0.005144547 0.022681411 41 34 0.208492866 -0.003378656 0.071233813 42 48 -0.048342224 0.046264604 0.161835535 43 48 0.081129565 0.131310522 0.127128284 44 34 -0.123640781 0.185534261 0.100261567 45 34 0.113774643 0.156142556 0.088698255 46 48 -0.049040634 0.158643060 -0.087684322 47 48 -0.111079783 0.127054225 -0.031120512 48 34 -0.092467545 0.174114959 0.061403679 49 48 -0.156691324 0.017531021 0.096908381 50 34 -0.190384297 -0.013516318 0.083968315 51 48 -0.145690452 -0.100233817 -0.052252643 52 34 -0.104916654 -0.195859430 0.093987289 ------------------------------------------------------------------- Cartesian Forces: Max 0.228278156 RMS 0.104025162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096307517 RMS 0.015753814 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.941 exceeds DXMaxT= 0.505 scaled by 0.520 Quartic linear search produced a step of 1.03975. Iteration 1 RMS(Cart)= 0.01513730 RMS(Int)= 0.00175926 Iteration 2 RMS(Cart)= 0.00011450 RMS(Int)= 0.00044382 Iteration 3 RMS(Cart)= 0.00002165 RMS(Int)= 0.00044163 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00044163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10269 0.06241 0.06707 0.00000 0.06722 4.16991 R2 6.51423 0.06971 0.08155 0.00000 0.08089 6.59513 R3 6.52711 0.07366 0.08425 0.00000 0.08407 6.61118 R4 4.25766 0.07244 0.10031 0.00000 0.10191 4.35958 R5 4.08707 0.06133 0.06457 0.00000 0.06554 4.15261 R6 6.61906 0.06500 0.08694 0.00000 0.08678 6.70584 R7 6.62566 0.07486 0.08866 0.00000 0.08862 6.71427 R8 6.61409 0.07885 0.08645 0.00000 0.08630 6.70038 R9 4.07915 0.05710 0.06219 0.00000 0.06242 4.14157 R10 4.10669 0.06553 0.06794 0.00000 0.06825 4.17494 R11 5.94179 0.04713 0.05540 0.00000 0.05464 5.99643 R12 6.68588 0.08536 0.09425 0.00000 0.09395 6.77983 R13 6.42980 0.07147 0.07873 0.00000 0.07831 6.50811 R14 4.06424 0.06382 0.05944 0.00000 0.05998 4.12422 R15 6.60753 0.08742 0.09178 0.00000 0.09168 6.69921 R16 6.30886 0.07526 0.08722 0.00000 0.08682 6.39568 R17 4.09993 0.06332 0.06645 0.00000 0.06659 4.16653 R18 6.50796 0.08112 0.08042 0.00000 0.08012 6.58809 R19 6.60433 0.08718 0.09539 0.00000 0.09527 6.69960 R20 4.05318 0.04837 0.05172 0.00000 0.05155 4.10474 R21 6.62334 0.08265 0.08838 0.00000 0.08814 6.71148 R22 6.65698 0.08112 0.08657 0.00000 0.08620 6.74318 R23 6.65332 0.07906 0.08609 0.00000 0.08571 6.73903 R24 6.44055 0.06924 0.08039 0.00000 0.08003 6.52058 R25 4.13664 0.06942 0.08979 0.00000 0.09033 4.22697 R26 6.06678 0.07092 0.07372 0.00000 0.07289 6.13967 R27 4.07650 0.05581 0.06115 0.00000 0.06116 4.13765 R28 6.47665 0.07675 0.08203 0.00000 0.08178 6.55843 R29 6.64195 0.07230 0.07692 0.00000 0.07658 6.71853 R30 4.22107 0.07274 0.09293 0.00000 0.09459 4.31566 R31 4.17561 0.07182 0.08256 0.00000 0.08346 4.25907 R32 4.08920 0.06146 0.06524 0.00000 0.06620 4.15540 R33 6.50797 0.07294 0.09126 0.00000 0.09119 6.59915 R34 4.01621 0.06005 0.05684 0.00000 0.05709 4.07330 R35 6.60811 0.07706 0.08861 0.00000 0.08847 6.69658 R36 4.00214 0.07072 0.08458 0.00000 0.08585 4.08799 R37 6.49565 0.08344 0.09112 0.00000 0.09103 6.58668 R38 4.10489 0.05839 0.06692 0.00000 0.06699 4.17189 R39 6.66083 0.08852 0.09616 0.00000 0.09607 6.75690 R40 4.16705 0.07467 0.08107 0.00000 0.08191 4.24896 R41 6.55868 0.07012 0.08260 0.00000 0.08215 6.64084 R42 4.15400 0.07248 0.07827 0.00000 0.07909 4.23309 R43 6.61622 0.08834 0.09487 0.00000 0.09491 6.71113 R44 6.55324 0.07111 0.08408 0.00000 0.08366 6.63690 R45 6.63388 0.07067 0.08244 0.00000 0.08197 6.71584 R46 6.65550 0.06913 0.08440 0.00000 0.08395 6.73945 R47 4.10061 0.06844 0.08253 0.00000 0.08320 4.18380 R48 4.04314 0.05112 0.05395 0.00000 0.05384 4.09699 R49 4.03069 0.05032 0.05137 0.00000 0.05109 4.08178 R50 6.53075 0.07078 0.08228 0.00000 0.08195 6.61270 R51 4.16942 0.06888 0.08093 0.00000 0.08136 4.25079 R52 6.59619 0.08215 0.08698 0.00000 0.08660 6.68279 R53 6.60128 0.07889 0.08379 0.00000 0.08340 6.68468 R54 6.28403 0.07614 0.07404 0.00000 0.07331 6.35734 R55 6.50327 0.07889 0.08483 0.00000 0.08458 6.58784 R56 4.00807 0.04896 0.04684 0.00000 0.04670 4.05476 R57 6.56793 0.07762 0.07717 0.00000 0.07688 6.64481 R58 4.05167 0.06196 0.05759 0.00000 0.05866 4.11033 R59 4.14320 0.05148 0.05081 0.00000 0.05129 4.19449 R60 6.75778 0.07215 0.08103 0.00000 0.08080 6.83858 R61 4.24867 0.07258 0.09852 0.00000 0.09956 4.34823 R62 6.64179 0.06192 0.08364 0.00000 0.08286 6.72465 R63 4.02810 0.06494 0.06957 0.00000 0.07041 4.09850 R64 4.06400 0.05943 0.05999 0.00000 0.06079 4.12479 R65 4.07442 0.06277 0.06156 0.00000 0.06209 4.13650 R66 6.39516 0.07701 0.08047 0.00000 0.08033 6.47550 R67 4.19242 0.06102 0.06015 0.00000 0.06057 4.25299 R68 6.49657 0.07547 0.08990 0.00000 0.08973 6.58630 R69 6.53410 0.07261 0.08484 0.00000 0.08461 6.61871 R70 4.16745 0.06757 0.08063 0.00000 0.08128 4.24873 R71 6.62865 0.07888 0.08949 0.00000 0.08929 6.71794 R72 6.53451 0.07727 0.08143 0.00000 0.08124 6.61575 R73 4.03241 0.05128 0.05200 0.00000 0.05217 4.08458 R74 6.61382 0.07358 0.06802 0.00000 0.06794 6.68176 R75 6.53328 0.07477 0.07782 0.00000 0.07777 6.61105 R76 4.06048 0.06128 0.05873 0.00000 0.05934 4.11982 R77 6.64065 0.07568 0.08755 0.00000 0.08745 6.72810 R78 6.50798 0.07971 0.08469 0.00000 0.08449 6.59248 R79 4.09203 0.06897 0.06505 0.00000 0.06560 4.15763 R80 6.48089 0.07946 0.08295 0.00000 0.08283 6.56372 R81 3.97241 0.06855 0.08116 0.00000 0.08193 4.05434 R82 4.23887 0.07144 0.09654 0.00000 0.09767 4.33654 R83 6.54301 0.07767 0.08344 0.00000 0.08333 6.62635 R84 4.08897 0.05828 0.05813 0.00000 0.05865 4.14762 R85 6.58579 0.07027 0.08167 0.00000 0.08142 6.66721 R86 4.25099 0.06993 0.09874 0.00000 0.09976 4.35075 R87 6.61946 0.06099 0.08091 0.00000 0.08019 6.69965 R88 4.08418 0.06118 0.06357 0.00000 0.06413 4.14831 R89 6.54709 0.06838 0.07592 0.00000 0.07576 6.62285 R90 4.04997 0.06252 0.05674 0.00000 0.05743 4.10739 R91 6.42651 0.07825 0.08738 0.00000 0.08745 6.51396 R92 4.11400 0.06629 0.06957 0.00000 0.07005 4.18405 R93 6.54888 0.07607 0.08205 0.00000 0.08172 6.63060 R94 4.25622 0.07194 0.09036 0.00000 0.09139 4.34761 R95 4.12007 0.05111 0.04725 0.00000 0.04782 4.16788 R96 4.13681 0.06746 0.07451 0.00000 0.07525 4.21207 R97 6.49617 0.06503 0.07788 0.00000 0.07818 6.57435 R98 6.51525 0.07762 0.08184 0.00000 0.08103 6.59629 R99 4.07425 0.06823 0.08471 0.00000 0.08205 4.15630 R100 3.88401 0.04958 0.04842 0.00000 0.04743 3.93144 R101 6.66257 0.09261 0.09455 0.00000 0.09391 6.75647 R102 6.61072 0.08936 0.09054 0.00000 0.08959 6.70031 R103 6.60468 0.08083 0.08108 0.00000 0.08028 6.68496 R104 4.03011 0.05549 0.05239 0.00000 0.05330 4.08341 R105 4.11203 0.07068 0.06942 0.00000 0.07008 4.18211 R106 6.63274 0.08549 0.08342 0.00000 0.08465 6.71740 R107 5.96249 0.03908 0.05939 0.00000 0.05883 6.02132 R108 6.12081 0.07158 0.09062 0.00000 0.09135 6.21215 R109 4.05351 0.06355 0.06177 0.00000 0.06523 4.11875 R110 6.55344 0.09631 0.09189 0.00000 0.09312 6.64655 R111 5.96931 0.05512 0.06083 0.00000 0.06049 6.02980 R112 6.07450 0.07256 0.07916 0.00000 0.07933 6.15383 R113 3.87456 0.05979 0.06681 0.00000 0.06743 3.94199 R114 6.55042 0.08621 0.08555 0.00000 0.08560 6.63602 R115 6.53227 0.08782 0.08720 0.00000 0.08760 6.61988 R116 6.63592 0.07029 0.07298 0.00000 0.07283 6.70875 R117 6.07824 0.07193 0.07820 0.00000 0.07810 6.15634 R118 4.11717 0.06998 0.08199 0.00000 0.08253 4.19970 R119 3.97498 0.04501 0.03884 0.00000 0.03014 4.00513 R120 4.04211 0.05033 0.05394 0.00000 0.05406 4.09617 R121 3.97901 0.04102 0.04082 0.00000 0.04053 4.01954 R122 6.51518 0.08881 0.08995 0.00000 0.08906 6.60423 R123 4.01196 0.08122 0.15293 0.00000 0.15435 4.16630 R124 6.63423 0.08246 0.09996 0.00000 0.09940 6.73363 R125 3.92563 0.05593 0.05556 0.00000 0.05508 3.98071 R126 6.56223 0.08293 0.08299 0.00000 0.08224 6.64448 R127 4.09235 0.05640 0.06460 0.00000 0.06489 4.15725 R128 6.62690 0.07773 0.08954 0.00000 0.08973 6.71663 R129 4.02408 0.05228 0.05848 0.00000 0.05830 4.08238 R130 6.58652 0.08319 0.08328 0.00000 0.08312 6.66964 R131 4.06538 0.04897 0.05123 0.00000 0.05110 4.11648 R132 6.52751 0.07477 0.07657 0.00000 0.07641 6.60392 R133 6.80128 0.08050 0.07567 0.00000 0.07536 6.87663 R134 6.65002 0.08002 0.08033 0.00000 0.08011 6.73013 R135 6.66116 0.08385 0.08769 0.00000 0.08755 6.74871 R136 3.99409 0.07134 0.03071 0.00000 0.03241 4.02650 R137 3.97884 0.04243 0.04094 0.00000 0.04099 4.01983 R138 3.95810 0.04384 0.03654 0.00000 0.03634 3.99444 R139 6.54727 0.07915 0.09679 0.00000 0.09713 6.64440 R140 4.13313 0.06819 0.07391 0.00000 0.07489 4.20802 R141 6.57795 0.08787 0.08382 0.00000 0.08412 6.66206 R142 6.55883 0.07178 0.07524 0.00000 0.07536 6.63418 R143 3.97870 0.04263 0.04068 0.00000 0.04028 4.01898 R144 4.18717 0.06737 0.08508 0.00000 0.08590 4.27307 R145 6.61886 0.07101 0.08507 0.00000 0.08471 6.70358 R146 4.21262 0.06268 0.06119 0.00000 0.06160 4.27422 R147 6.70666 0.08932 0.08986 0.00000 0.08965 6.79630 R148 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0.94563 D1898 -1.62227 -0.01283 -0.01433 0.00000 -0.01425 -1.63652 D1899 -1.56078 0.00193 0.00079 0.00000 0.00081 -1.55997 D1900 -1.59306 0.00117 0.00055 0.00000 0.00059 -1.59247 D1901 -0.98583 0.00092 0.00108 0.00000 0.00110 -0.98472 D1902 -2.07840 0.00095 -0.00069 0.00000 -0.00062 -2.07902 D1903 -0.61929 0.00161 0.00111 0.00000 0.00110 -0.61819 D1904 3.09642 -0.01192 -0.01371 0.00000 -0.01358 3.08284 D1905 -3.12527 0.00283 0.00140 0.00000 0.00148 -3.12379 D1906 -1.64028 -0.00874 -0.00989 0.00000 -0.00985 -1.65013 D1907 -1.03305 -0.00899 -0.00935 0.00000 -0.00933 -1.04238 D1908 -2.12562 -0.00896 -0.01112 0.00000 -0.01106 -2.13667 D1909 -0.66651 -0.00830 -0.00932 0.00000 -0.00934 -0.67585 D1910 3.04920 -0.02183 -0.02415 0.00000 -0.02402 3.02518 D1911 3.11070 -0.00708 -0.00904 0.00000 -0.00896 3.10174 D1912 -0.47765 -0.00118 -0.00004 0.00000 -0.00007 -0.47772 D1913 0.12959 -0.00144 0.00050 0.00000 0.00044 0.13003 D1914 -0.96298 -0.00141 -0.00127 0.00000 -0.00128 -0.96427 D1915 0.49613 -0.00074 0.00052 0.00000 0.00043 0.49656 D1916 -2.07135 -0.01428 -0.01430 0.00000 -0.01425 -2.08560 D1917 -2.00986 0.00048 0.00081 0.00000 0.00081 -2.00904 D1918 0.27898 0.00994 0.00947 0.00000 0.00952 0.28850 D1919 0.88622 0.00969 0.01000 0.00000 0.01003 0.89625 D1920 -0.20635 0.00972 0.00823 0.00000 0.00831 -0.19804 D1921 1.25276 0.01038 0.01003 0.00000 0.01003 1.26278 D1922 -1.31472 -0.00315 -0.00479 0.00000 -0.00466 -1.31938 D1923 -1.25323 0.01160 0.01032 0.00000 0.01041 -1.24282 D1924 -0.94183 -0.00059 -0.00100 0.00000 -0.00089 -0.94271 D1925 0.37320 0.00013 0.00073 0.00000 0.00066 0.37386 D1926 -0.57930 0.00185 0.00157 0.00000 0.00155 -0.57775 D1927 0.01608 0.00057 0.00037 0.00000 0.00038 0.01646 D1928 1.57206 -0.00196 -0.00168 0.00000 -0.00170 1.57037 D1929 1.64482 0.01257 0.01556 0.00000 0.01552 1.66035 D1930 -0.44602 0.00252 -0.00063 0.00000 -0.00039 -0.44641 D1931 0.86900 0.00323 0.00110 0.00000 0.00116 0.87016 D1932 -0.08350 0.00495 0.00195 0.00000 0.00205 -0.08145 D1933 0.51188 0.00368 0.00075 0.00000 0.00088 0.51277 D1934 2.06787 0.00115 -0.00130 0.00000 -0.00120 2.06667 D1935 2.14063 0.01567 0.01594 0.00000 0.01602 2.15665 D1936 -1.22698 -0.01084 -0.01085 0.00000 -0.01070 -1.23768 D1937 0.08805 -0.01013 -0.00912 0.00000 -0.00916 0.07889 D1938 -0.86445 -0.00841 -0.00827 0.00000 -0.00826 -0.87272 D1939 -0.26907 -0.00968 -0.00948 0.00000 -0.00943 -0.27850 D1940 1.28691 -0.01221 -0.01152 0.00000 -0.01151 1.27540 D1941 1.35967 0.00231 0.00572 0.00000 0.00571 1.36538 D1942 0.63037 -0.00152 -0.00118 0.00000 -0.00109 0.62928 D1943 1.94539 -0.00080 0.00055 0.00000 0.00045 1.94585 D1944 0.99289 0.00092 0.00140 0.00000 0.00135 0.99424 D1945 1.58828 -0.00036 0.00020 0.00000 0.00018 1.58845 D1946 -3.13892 -0.00289 -0.00185 0.00000 -0.00191 -3.14083 D1947 -3.06616 0.01164 0.01539 0.00000 0.01532 -3.05085 D1948 0.66532 0.00844 0.01065 0.00000 0.01070 0.67602 D1949 1.98034 0.00916 0.01238 0.00000 0.01224 1.99259 D1950 1.02784 0.01088 0.01323 0.00000 0.01314 1.04098 D1951 1.62322 0.00960 0.01203 0.00000 0.01197 1.63519 D1952 -3.10397 0.00707 0.00998 0.00000 0.00989 -3.09409 D1953 -3.03122 0.02160 0.02722 0.00000 0.02711 -3.00411 D1954 1.06891 0.00634 0.01621 0.00000 0.01725 1.08617 D1955 1.68474 0.00926 0.00910 0.00000 0.00998 1.69472 D1956 1.03193 -0.00189 0.00827 0.00000 0.00875 1.04067 D1957 1.64776 0.00104 0.00116 0.00000 0.00147 1.64923 D1958 -0.13398 -0.00142 0.00737 0.00000 0.00812 -0.12586 D1959 0.48185 0.00150 0.00026 0.00000 0.00085 0.48270 D1960 -0.87416 -0.00364 0.00492 0.00000 0.00511 -0.86905 D1961 -0.25834 -0.00072 -0.00219 0.00000 -0.00216 -0.26050 D1962 -0.57960 -0.00229 0.00784 0.00000 0.00809 -0.57152 D1963 0.03622 0.00063 0.00072 0.00000 0.00081 0.03704 D1964 -1.52486 -0.00147 0.00766 0.00000 0.00767 -1.51719 D1965 -0.90903 0.00146 0.00055 0.00000 0.00040 -0.90863 D1966 -1.03051 -0.00828 -0.00741 0.00000 -0.00763 -1.03814 D1967 -1.62458 -0.00621 -0.00597 0.00000 -0.00628 -1.63086 D1968 -0.63278 -0.00589 -0.00525 0.00000 -0.00554 -0.63832 D1969 0.68401 -0.00854 -0.00744 0.00000 -0.00794 0.67607 D1970 1.11817 0.00099 -0.00052 0.00000 -0.00099 1.11718 D1971 0.19293 -0.00184 -0.00012 0.00000 0.00026 0.19319 D1972 -0.40115 0.00023 0.00133 0.00000 0.00162 -0.39953 D1973 0.59065 0.00055 0.00205 0.00000 0.00236 0.59301 D1974 1.90744 -0.00210 -0.00015 0.00000 -0.00004 1.90740 D1975 2.34160 0.00742 0.00678 0.00000 0.00691 2.34850 D1976 -1.02508 -0.00128 -0.00164 0.00000 -0.00162 -1.02671 D1977 -1.61916 0.00079 -0.00019 0.00000 -0.00027 -1.61942 D1978 -0.62735 0.00111 0.00053 0.00000 0.00047 -0.62688 D1979 0.68943 -0.00154 -0.00167 0.00000 -0.00193 0.68750 D1980 1.12359 0.00798 0.00526 0.00000 0.00502 1.12861 D1981 0.84824 0.00168 0.00175 0.00000 -0.00068 0.84756 D1982 0.25417 0.00375 0.00320 0.00000 0.00067 0.25484 D1983 1.24597 0.00407 0.00392 0.00000 0.00141 1.24738 D1984 2.56276 0.00142 0.00172 0.00000 -0.00099 2.56177 D1985 2.99692 0.01094 0.00865 0.00000 0.00596 3.00288 D1986 0.55273 -0.00184 -0.00280 0.00000 -0.00270 0.55002 D1987 -0.04134 0.00023 -0.00135 0.00000 -0.00135 -0.04269 D1988 0.95046 0.00055 -0.00063 0.00000 -0.00061 0.94984 D1989 2.26724 -0.00210 -0.00283 0.00000 -0.00301 2.26423 D1990 2.70140 0.00743 0.00410 0.00000 0.00394 2.70534 D1991 -3.14154 0.00005 -0.00017 0.00000 -0.00537 3.13627 D1992 -1.98836 0.00851 0.00977 0.00000 0.00444 -1.98393 D1993 3.08477 -0.00032 -0.00100 0.00000 -0.00102 3.08375 D1994 1.94947 -0.00466 -0.00585 0.00000 -0.00589 1.94358 D1995 -2.06379 0.00518 0.00488 0.00000 0.00479 -2.05901 D1996 0.65158 0.00398 0.00468 0.00000 0.00472 0.65630 D1997 -3.10724 0.01047 0.00588 0.00000 0.00622 -3.10102 D1998 2.58441 0.00198 0.00473 0.00000 0.00503 2.58944 D1999 1.31506 0.00461 0.00517 0.00000 0.00527 1.32032 D2000 1.60983 0.00289 0.00478 0.00000 0.00489 1.61473 D2001 -0.04588 -0.00020 0.00064 0.00000 0.00064 -0.04524 D2002 2.47848 0.00629 0.00184 0.00000 0.00214 2.48062 D2003 1.88695 -0.00221 0.00069 0.00000 0.00095 1.88790 D2004 0.61759 0.00042 0.00113 0.00000 0.00119 0.61878 D2005 0.91237 -0.00129 0.00074 0.00000 0.00081 0.91318 D2006 -2.55090 -0.00436 -0.00444 0.00000 -0.00475 -2.55565 D2007 -0.02654 0.00213 -0.00324 0.00000 -0.00325 -0.02979 D2008 -0.61807 -0.00637 -0.00439 0.00000 -0.00444 -0.62251 D2009 -1.88742 -0.00374 -0.00395 0.00000 -0.00420 -1.89163 D2010 -1.59264 -0.00545 -0.00434 0.00000 -0.00458 -1.59722 D2011 -1.89211 0.00180 0.00119 0.00000 0.00093 -1.89119 D2012 0.63225 0.00829 0.00239 0.00000 0.00243 0.63468 D2013 0.04072 -0.00020 0.00124 0.00000 0.00124 0.04196 D2014 -1.22864 0.00243 0.00168 0.00000 0.00148 -1.22716 D2015 -0.93386 0.00071 0.00129 0.00000 0.00110 -0.93276 D2016 -0.77092 -0.00250 -0.00249 0.00000 -0.00255 -0.77347 D2017 1.75344 0.00399 -0.00129 0.00000 -0.00104 1.75240 D2018 1.16191 -0.00451 -0.00244 0.00000 -0.00223 1.15968 D2019 -0.10745 -0.00188 -0.00200 0.00000 -0.00200 -0.10944 D2020 0.18733 -0.00359 -0.00239 0.00000 -0.00237 0.18496 D2021 -1.08759 0.00177 0.00257 0.00000 0.00242 -1.08517 D2022 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0.00585 0.00923 0.00000 0.00917 1.59015 D2905 -2.56253 -0.00496 -0.00578 0.00000 -0.00576 -2.56830 D2906 -1.73834 -0.00510 -0.00555 0.00000 -0.00555 -1.74389 D2907 -0.74379 -0.00569 -0.00589 0.00000 -0.00587 -0.74966 D2908 -1.95239 -0.00209 -0.00249 0.00000 -0.00249 -1.95488 D2909 -0.00409 -0.00079 0.00087 0.00000 0.00084 -0.00326 D2910 -0.42955 0.00040 -0.00058 0.00000 -0.00054 -0.43008 D2911 -1.53875 0.00084 -0.00101 0.00000 -0.00098 -1.53974 D2912 0.89794 -0.00037 -0.00117 0.00000 -0.00131 0.89663 D2913 0.22044 0.00148 0.00114 0.00000 0.00116 0.22160 D2914 -0.01103 0.00011 -0.00076 0.00000 -0.00075 -0.01178 D2915 -1.58315 -0.00792 -0.00936 0.00000 -0.00938 -1.59253 D2916 0.21546 0.00615 0.00647 0.00000 0.00651 0.22196 D2917 -0.89375 0.00659 0.00604 0.00000 0.00606 -0.88769 D2918 1.54295 0.00539 0.00588 0.00000 0.00573 1.54868 D2919 0.86544 0.00724 0.00819 0.00000 0.00821 0.87365 D2920 0.63397 0.00587 0.00629 0.00000 0.00629 0.64026 D2921 -0.93814 -0.00216 -0.00230 0.00000 -0.00234 -0.94048 D2922 1.76464 -0.01975 -0.01787 0.00000 -0.01740 1.74724 Item Value Threshold Converged? Maximum Force 0.096308 0.000450 NO RMS Force 0.015754 0.000300 NO Maximum Displacement 0.185345 0.001800 NO RMS Displacement 0.015141 0.001200 NO Predicted change in Energy=-9.465070D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.019961 2.900425 -1.913164 2 34 0 -1.817659 3.037252 -1.930905 3 48 0 -1.299237 4.096062 -0.083370 4 48 0 -1.121394 0.945287 -1.790066 5 34 0 -4.895276 4.134552 -0.171628 6 34 0 -4.787668 0.841589 -1.887208 7 48 0 -4.076377 3.000433 1.633555 8 48 0 -3.997043 -0.088844 0.007212 9 34 0 -1.928944 3.128555 1.768779 10 34 0 -1.790076 -0.037316 0.028043 11 48 0 -1.104940 1.073658 1.759138 12 34 0 -4.872367 0.993757 1.772808 13 48 0 -3.959099 0.070319 3.517581 14 34 0 -4.736635 -2.202802 0.052239 15 34 0 -1.744640 0.072040 3.668963 16 48 0 -1.047514 -2.063216 0.127352 17 48 0 -0.972419 -1.972825 3.552021 18 34 0 -1.760965 -3.201562 1.932978 19 34 0 -4.670702 -2.101550 3.784288 20 48 0 -3.901216 -3.074772 1.853791 21 48 0 -3.832105 -3.229056 -1.648643 22 34 0 -1.638868 -3.312551 -1.645912 23 48 0 -0.954114 -2.220654 -3.422911 24 34 0 -4.611777 -2.403988 -3.651652 25 48 0 -3.841417 -0.238404 -3.552614 26 34 0 -1.639395 -0.171377 -3.657705 27 48 0 1.355362 3.045105 -1.900807 28 34 0 3.578165 3.205815 -1.938839 29 48 0 4.089585 4.237292 -0.110240 30 48 0 4.254306 1.104420 -1.781713 31 34 0 0.904405 4.165404 -0.062598 32 34 0 1.066669 0.985201 -1.860253 33 48 0 1.556175 3.129802 1.667916 34 48 0 1.725960 0.068766 -0.009856 35 34 0 3.755287 3.226547 1.791616 36 34 0 3.924250 0.138834 0.037668 37 48 0 4.595424 1.270165 1.709378 38 34 0 1.040675 1.089723 1.766356 39 48 0 1.796196 0.149405 3.517946 40 34 0 1.113463 -2.017256 0.126365 41 34 0 4.053530 0.244430 3.610116 42 48 0 4.647699 -1.847106 0.063649 43 48 0 4.770711 -1.781756 3.435580 44 34 0 4.054944 -3.000590 1.830341 45 34 0 1.219037 -2.026271 3.739662 46 48 0 1.869592 -3.045175 1.867576 47 48 0 1.814705 -3.126484 -1.580306 48 34 0 4.080782 -3.106771 -1.693111 49 48 0 4.699116 -1.995629 -3.453595 50 34 0 1.256870 -2.226920 -3.540241 51 48 0 1.789250 -0.038677 -3.578944 52 34 0 4.017843 0.024962 -3.709885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0092348 0.0064316 0.0064111 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10792.5238392631 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32915 LenP2D= 72091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 15 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Matrix for removal 3 Erem= -1423.94871713477 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1486.69744062 A.U. after 32 cycles Convg = 0.3126D-08 -V/T = 2.2887 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32915 LenP2D= 72091. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001016516 -0.101466336 -0.070290438 2 34 -0.092163846 -0.161604813 0.066673534 3 48 0.072779067 -0.122219189 -0.071855024 4 48 -0.022649242 -0.015077433 -0.050263935 5 34 0.052463399 -0.111311139 -0.068511844 6 34 -0.005368152 -0.003447158 -0.167881881 7 48 0.093117133 -0.061713140 -0.084835412 8 48 0.004771466 -0.006603410 -0.040367554 9 34 0.185801133 0.005144957 0.091079243 10 34 -0.002086606 -0.006539188 -0.013917446 11 48 0.046165765 0.008764995 -0.061888617 12 34 -0.003952655 0.012019960 -0.188964701 13 48 0.094041316 0.049801741 -0.047068150 14 34 -0.005907919 -0.007024065 -0.183324901 15 34 0.174296988 -0.003589735 0.058724386 16 48 -0.019279257 0.045695781 -0.060481045 17 48 0.061480339 0.096388960 -0.047383619 18 34 -0.102839556 0.157872229 0.090151604 19 34 0.065369150 0.104821192 -0.068873116 20 48 0.010277652 0.103332110 -0.098930798 21 48 -0.088961578 0.051431891 -0.069233336 22 34 -0.081519804 0.158001803 0.073035291 23 48 -0.122675782 0.016890364 -0.058213234 24 34 -0.117419660 0.001632605 -0.072739153 25 48 -0.080725900 -0.051200260 -0.063269062 26 34 -0.086379509 -0.167579593 0.064063318 27 48 -0.018614088 -0.202688620 -0.065896348 28 34 -0.103766684 -0.159153642 0.085546554 29 48 0.077467265 -0.124485083 0.065143354 30 48 -0.054743414 -0.087880998 0.104804925 31 34 0.077827084 -0.199584272 0.059359823 32 34 -0.030172965 0.054173371 0.006548232 33 48 0.180791451 -0.019808494 -0.028461851 34 48 -0.010600435 0.002248853 -0.007238954 35 34 0.207688646 -0.034834831 0.084444800 36 34 0.024363938 0.028988758 0.026110390 37 48 0.036446361 0.032351432 0.168890551 38 34 -0.008473104 0.029048565 0.011608086 39 48 0.134401716 0.074681643 -0.015636174 40 34 0.008665505 -0.000715670 0.020062144 41 34 0.185514948 -0.007667750 0.058754094 42 48 -0.055420695 0.044583221 0.141969796 43 48 0.073224322 0.114118410 0.108988651 44 34 -0.111789796 0.172219232 0.075663442 45 34 0.096940352 0.137464043 0.080475564 46 48 -0.032494050 0.146276997 -0.062330320 47 48 -0.103567758 0.104154654 -0.029624213 48 34 -0.078214997 0.155812956 0.058810849 49 48 -0.136440808 0.018417155 0.083783969 50 34 -0.166557805 -0.006757842 0.072709778 51 48 -0.134329871 -0.085528780 -0.045204989 52 34 -0.085762545 -0.177856438 0.085283733 ------------------------------------------------------------------- Cartesian Forces: Max 0.207688646 RMS 0.091016140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.086463724 RMS 0.013748341 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99923. Iteration 1 RMS(Cart)= 0.01513543 RMS(Int)= 0.00118214 Iteration 2 RMS(Cart)= 0.00010829 RMS(Int)= 0.00040882 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00040807 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16991 0.05479 0.06717 0.00000 0.06732 4.23722 R2 6.59513 0.05964 0.08083 0.00000 0.08022 6.67534 R3 6.61118 0.06337 0.08401 0.00000 0.08385 6.69503 R4 4.35958 0.05757 0.10183 0.00000 0.10349 4.46306 R5 4.15261 0.05428 0.06549 0.00000 0.06646 4.21907 R6 6.70584 0.05321 0.08671 0.00000 0.08655 6.79239 R7 6.71427 0.06365 0.08855 0.00000 0.08843 6.80270 R8 6.70038 0.06778 0.08623 0.00000 0.08612 6.78651 R9 4.14157 0.05023 0.06237 0.00000 0.06273 4.20430 R10 4.17494 0.05787 0.06820 0.00000 0.06858 4.24352 R11 5.99643 0.04022 0.05459 0.00000 0.05386 6.05029 R12 6.77983 0.07383 0.09388 0.00000 0.09366 6.87349 R13 6.50811 0.06192 0.07825 0.00000 0.07778 6.58589 R14 4.12422 0.05780 0.05994 0.00000 0.06042 4.18464 R15 6.69921 0.07675 0.09161 0.00000 0.09146 6.79067 R16 6.39568 0.06435 0.08675 0.00000 0.08644 6.48212 R17 4.16653 0.05467 0.06654 0.00000 0.06658 4.23311 R18 6.58809 0.07229 0.08006 0.00000 0.07974 6.66782 R19 6.69960 0.07578 0.09520 0.00000 0.09506 6.79467 R20 4.10474 0.04242 0.05151 0.00000 0.05136 4.15610 R21 6.71148 0.07227 0.08808 0.00000 0.08783 6.79931 R22 6.74318 0.07097 0.08613 0.00000 0.08576 6.82894 R23 6.73903 0.06831 0.08564 0.00000 0.08529 6.82431 R24 6.52058 0.05915 0.07996 0.00000 0.07958 6.60016 R25 4.22697 0.05775 0.09026 0.00000 0.09083 4.31780 R26 6.13967 0.06226 0.07283 0.00000 0.07202 6.21169 R27 4.13765 0.04844 0.06111 0.00000 0.06114 4.19880 R28 6.55843 0.06723 0.08172 0.00000 0.08149 6.63992 R29 6.71853 0.06369 0.07652 0.00000 0.07629 6.79482 R30 4.31566 0.06131 0.09452 0.00000 0.09614 4.41180 R31 4.25907 0.06257 0.08340 0.00000 0.08426 4.34333 R32 4.15540 0.05352 0.06615 0.00000 0.06715 4.22255 R33 6.59915 0.06058 0.09112 0.00000 0.09109 6.69024 R34 4.07330 0.05431 0.05705 0.00000 0.05734 4.13064 R35 6.69658 0.06591 0.08841 0.00000 0.08824 6.78483 R36 4.08799 0.05974 0.08579 0.00000 0.08706 4.17505 R37 6.58668 0.07217 0.09096 0.00000 0.09077 6.67746 R38 4.17189 0.04991 0.06694 0.00000 0.06699 4.23888 R39 6.75690 0.07695 0.09600 0.00000 0.09587 6.85278 R40 4.24896 0.06455 0.08185 0.00000 0.08271 4.33167 R41 6.64084 0.05944 0.08209 0.00000 0.08163 6.72246 R42 4.23309 0.06308 0.07903 0.00000 0.07984 4.31293 R43 6.71113 0.07718 0.09484 0.00000 0.09488 6.80601 R44 6.63690 0.06043 0.08359 0.00000 0.08314 6.72003 R45 6.71584 0.05950 0.08190 0.00000 0.08142 6.79726 R46 6.73945 0.05811 0.08389 0.00000 0.08344 6.82289 R47 4.18380 0.05818 0.08313 0.00000 0.08375 4.26756 R48 4.09699 0.04478 0.05380 0.00000 0.05368 4.15067 R49 4.08178 0.04444 0.05105 0.00000 0.05077 4.13255 R50 6.61270 0.06012 0.08189 0.00000 0.08155 6.69425 R51 4.25079 0.05891 0.08130 0.00000 0.08173 4.33252 R52 6.68279 0.07160 0.08653 0.00000 0.08614 6.76893 R53 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0.00082 0.00000 0.00092 0.52841 D1882 -0.23712 -0.00417 -0.00626 0.00000 -0.00626 -0.24338 D1883 -0.43115 0.00047 -0.00137 0.00000 -0.00131 -0.43246 D1884 -2.06617 -0.00555 -0.01245 0.00000 -0.01211 -2.07827 D1885 -0.74952 -0.00863 -0.01002 0.00000 -0.00985 -0.75937 D1886 -1.51413 -0.01550 -0.01710 0.00000 -0.01703 -1.53116 D1887 -1.70816 -0.01086 -0.01221 0.00000 -0.01208 -1.72024 D1888 2.94001 -0.01688 -0.02329 0.00000 -0.02287 2.91713 D1889 -0.66007 0.00142 0.00150 0.00000 0.00155 -0.65853 D1890 -1.42468 -0.00544 -0.00558 0.00000 -0.00563 -1.43031 D1891 -1.61871 -0.00081 -0.00069 0.00000 -0.00068 -1.61940 D1892 3.02946 -0.00683 -0.01177 0.00000 -0.01148 3.01798 D1893 1.89740 -0.01785 -0.01961 0.00000 -0.01939 1.87801 D1894 -0.02865 0.00033 -0.00008 0.00000 -0.00009 -0.02873 D1895 0.57910 -0.00011 0.00044 0.00000 0.00041 0.57951 D1896 -0.51519 0.00045 -0.00128 0.00000 -0.00124 -0.51644 D1897 0.94563 0.00067 0.00043 0.00000 0.00037 0.94601 D1898 -1.63652 -0.01084 -0.01424 0.00000 -0.01415 -1.65067 D1899 -1.55997 0.00193 0.00081 0.00000 0.00084 -1.55912 D1900 -1.59247 0.00127 0.00059 0.00000 0.00064 -1.59184 D1901 -0.98472 0.00083 0.00110 0.00000 0.00113 -0.98359 D1902 -2.07902 0.00138 -0.00062 0.00000 -0.00052 -2.07954 D1903 -0.61819 0.00161 0.00109 0.00000 0.00109 -0.61710 D1904 3.08284 -0.00990 -0.01357 0.00000 -0.01343 3.06941 D1905 -3.12379 0.00287 0.00148 0.00000 0.00156 -3.12223 D1906 -1.65013 -0.00733 -0.00984 0.00000 -0.00978 -1.65991 D1907 -1.04238 -0.00777 -0.00932 0.00000 -0.00929 -1.05167 D1908 -2.13667 -0.00721 -0.01105 0.00000 -0.01094 -2.14761 D1909 -0.67585 -0.00699 -0.00933 0.00000 -0.00933 -0.68517 D1910 3.02518 -0.01850 -0.02400 0.00000 -0.02385 3.00134 D1911 3.10174 -0.00573 -0.00895 0.00000 -0.00886 3.09288 D1912 -0.47772 -0.00124 -0.00007 0.00000 -0.00011 -0.47783 D1913 0.13003 -0.00168 0.00044 0.00000 0.00039 0.13042 D1914 -0.96427 -0.00113 -0.00128 0.00000 -0.00126 -0.96553 D1915 0.49656 -0.00090 0.00043 0.00000 0.00035 0.49691 D1916 -2.08560 -0.01241 -0.01424 0.00000 -0.01417 -2.09977 D1917 -2.00904 0.00036 0.00081 0.00000 0.00082 -2.00822 D1918 0.28850 0.00890 0.00951 0.00000 0.00955 0.29805 D1919 0.89625 0.00847 0.01003 0.00000 0.01004 0.90629 D1920 -0.19804 0.00902 0.00830 0.00000 0.00839 -0.18966 D1921 1.26278 0.00925 0.01002 0.00000 0.01000 1.27278 D1922 -1.31938 -0.00226 -0.00465 0.00000 -0.00452 -1.32389 D1923 -1.24282 0.01051 0.01040 0.00000 0.01047 -1.23235 D1924 -0.94271 -0.00049 -0.00089 0.00000 -0.00080 -0.94351 D1925 0.37386 -0.00024 0.00066 0.00000 0.00058 0.37443 D1926 -0.57775 0.00157 0.00155 0.00000 0.00153 -0.57622 D1927 0.01646 0.00050 0.00038 0.00000 0.00039 0.01685 D1928 1.57037 -0.00180 -0.00170 0.00000 -0.00172 1.56864 D1929 1.66035 0.01016 0.01551 0.00000 0.01543 1.67578 D1930 -0.44641 0.00283 -0.00039 0.00000 -0.00019 -0.44660 D1931 0.87016 0.00307 0.00116 0.00000 0.00118 0.87134 D1932 -0.08145 0.00489 0.00205 0.00000 0.00214 -0.07930 D1933 0.51277 0.00382 0.00088 0.00000 0.00100 0.51376 D1934 2.06667 0.00151 -0.00120 0.00000 -0.00111 2.06556 D1935 2.15665 0.01348 0.01601 0.00000 0.01604 2.17269 D1936 -1.23768 -0.00953 -0.01069 0.00000 -0.01057 -1.24825 D1937 0.07889 -0.00929 -0.00915 0.00000 -0.00920 0.06969 D1938 -0.87272 -0.00747 -0.00826 0.00000 -0.00824 -0.88096 D1939 -0.27850 -0.00854 -0.00943 0.00000 -0.00939 -0.28789 D1940 1.27540 -0.01085 -0.01151 0.00000 -0.01150 1.26390 D1941 1.36538 0.00112 0.00570 0.00000 0.00565 1.37103 D1942 0.62928 -0.00143 -0.00109 0.00000 -0.00104 0.62824 D1943 1.94585 -0.00118 0.00045 0.00000 0.00033 1.94618 D1944 0.99424 0.00064 0.00135 0.00000 0.00129 0.99553 D1945 1.58845 -0.00044 0.00018 0.00000 0.00015 1.58860 D1946 -3.14083 -0.00274 -0.00190 0.00000 -0.00197 3.14039 D1947 -3.05085 0.00922 0.01531 0.00000 0.01519 -3.03566 D1948 0.67602 0.00694 0.01069 0.00000 0.01070 0.68672 D1949 1.99259 0.00718 0.01223 0.00000 0.01207 2.00466 D1950 1.04098 0.00900 0.01313 0.00000 0.01303 1.05401 D1951 1.63519 0.00793 0.01196 0.00000 0.01189 1.64708 D1952 -3.09409 0.00562 0.00988 0.00000 0.00977 -3.08432 D1953 -3.00411 0.01759 0.02709 0.00000 0.02692 -2.97718 D1954 1.08617 0.00398 0.01724 0.00000 0.01817 1.10434 D1955 1.69472 0.00841 0.00997 0.00000 0.01075 1.70547 D1956 1.04067 -0.00339 0.00874 0.00000 0.00920 1.04987 D1957 1.64923 0.00104 0.00147 0.00000 0.00177 1.65100 D1958 -0.12586 -0.00233 0.00811 0.00000 0.00891 -0.11695 D1959 0.48270 0.00210 0.00085 0.00000 0.00149 0.48418 D1960 -0.86905 -0.00445 0.00511 0.00000 0.00538 -0.86368 D1961 -0.26050 -0.00002 -0.00216 0.00000 -0.00205 -0.26254 D1962 -0.57152 -0.00372 0.00808 0.00000 0.00837 -0.56315 D1963 0.03704 0.00071 0.00081 0.00000 0.00094 0.03798 D1964 -1.51719 -0.00276 0.00766 0.00000 0.00777 -1.50942 D1965 -0.90863 0.00167 0.00040 0.00000 0.00035 -0.90829 D1966 -1.03814 -0.00726 -0.00763 0.00000 -0.00776 -1.04590 D1967 -1.63086 -0.00549 -0.00627 0.00000 -0.00651 -1.63737 D1968 -0.63832 -0.00516 -0.00554 0.00000 -0.00573 -0.64404 D1969 0.67607 -0.00756 -0.00793 0.00000 -0.00827 0.66780 D1970 1.11718 0.00120 -0.00099 0.00000 -0.00134 1.11583 D1971 0.19319 -0.00171 0.00026 0.00000 0.00065 0.19384 D1972 -0.39953 0.00006 0.00162 0.00000 0.00190 -0.39763 D1973 0.59301 0.00039 0.00235 0.00000 0.00269 0.59570 D1974 1.90740 -0.00200 -0.00004 0.00000 0.00014 1.90754 D1975 2.34850 0.00675 0.00690 0.00000 0.00707 2.35558 D1976 -1.02671 -0.00087 -0.00162 0.00000 -0.00157 -1.02828 D1977 -1.61942 0.00090 -0.00027 0.00000 -0.00032 -1.61974 D1978 -0.62688 0.00123 0.00047 0.00000 0.00047 -0.62642 D1979 0.68750 -0.00116 -0.00192 0.00000 -0.00208 0.68542 D1980 1.12861 0.00759 0.00502 0.00000 0.00485 1.13346 D1981 0.84756 0.00092 -0.00068 0.00000 -0.00277 0.84478 D1982 0.25484 0.00269 0.00067 0.00000 -0.00152 0.25332 D1983 1.24738 0.00302 0.00141 0.00000 -0.00074 1.24664 D1984 2.56177 0.00063 -0.00099 0.00000 -0.00328 2.55849 D1985 3.00288 0.00938 0.00595 0.00000 0.00365 3.00652 D1986 0.55002 -0.00132 -0.00270 0.00000 -0.00261 0.54741 D1987 -0.04269 0.00045 -0.00135 0.00000 -0.00136 -0.04406 D1988 0.94984 0.00078 -0.00061 0.00000 -0.00057 0.94927 D1989 2.26423 -0.00161 -0.00301 0.00000 -0.00312 2.26111 D1990 2.70534 0.00714 0.00393 0.00000 0.00381 2.70915 D1991 3.13627 -0.00045 -0.00537 0.00000 -0.00967 3.12660 D1992 -1.98393 0.00586 0.00444 0.00000 -0.00010 -1.98402 D1993 3.08375 -0.00024 -0.00101 0.00000 -0.00106 3.08269 D1994 1.94358 -0.00380 -0.00589 0.00000 -0.00594 1.93764 D1995 -2.05901 0.00442 0.00478 0.00000 0.00468 -2.05432 D1996 0.65630 0.00326 0.00471 0.00000 0.00474 0.66103 D1997 -3.10102 0.01042 0.00622 0.00000 0.00653 -3.09449 D1998 2.58944 0.00131 0.00503 0.00000 0.00532 2.59476 D1999 1.32032 0.00381 0.00526 0.00000 0.00534 1.32566 D2000 1.61473 0.00206 0.00489 0.00000 0.00496 1.61969 D2001 -0.04524 -0.00043 0.00064 0.00000 0.00061 -0.04464 D2002 2.48062 0.00673 0.00214 0.00000 0.00240 2.48302 D2003 1.88790 -0.00238 0.00095 0.00000 0.00119 1.88909 D2004 0.61878 0.00012 0.00119 0.00000 0.00121 0.61999 D2005 0.91318 -0.00163 0.00081 0.00000 0.00083 0.91401 D2006 -2.55565 -0.00390 -0.00475 0.00000 -0.00505 -2.56070 D2007 -0.02979 0.00325 -0.00325 0.00000 -0.00325 -0.03304 D2008 -0.62251 -0.00585 -0.00444 0.00000 -0.00447 -0.62697 D2009 -1.89163 -0.00335 -0.00420 0.00000 -0.00445 -1.89608 D2010 -1.59722 -0.00510 -0.00457 0.00000 -0.00483 -1.60205 D2011 -1.89119 0.00156 0.00093 0.00000 0.00067 -1.89052 D2012 0.63468 0.00872 0.00243 0.00000 0.00247 0.63714 D2013 0.04196 -0.00039 0.00124 0.00000 0.00125 0.04321 D2014 -1.22716 0.00211 0.00148 0.00000 0.00127 -1.22589 D2015 -0.93276 0.00036 0.00110 0.00000 0.00089 -0.93187 D2016 -0.77347 -0.00227 -0.00254 0.00000 -0.00263 -0.77610 D2017 1.75240 0.00489 -0.00104 0.00000 -0.00083 1.75156 D2018 1.15968 -0.00421 -0.00223 0.00000 -0.00205 1.15763 D2019 -0.10944 -0.00171 -0.00199 0.00000 -0.00203 -0.11147 D2020 0.18496 -0.00346 -0.00237 0.00000 -0.00241 0.18255 D2021 -1.08517 0.00115 0.00241 0.00000 0.00222 -1.08295 D2022 1.44070 0.00831 0.00392 0.00000 0.00402 1.44471 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0.00000 0.00262 -0.85851 D2041 1.56705 0.00152 0.00132 0.00000 0.00139 1.56845 D2042 -2.81147 -0.00122 0.00050 0.00000 0.00056 -2.81091 D2043 2.20577 -0.00010 0.00075 0.00000 0.00080 2.20657 D2044 2.49390 0.00312 0.00207 0.00000 0.00194 2.49584 D2045 -2.83114 0.00365 0.00284 0.00000 0.00268 -2.82847 D2046 0.01118 0.00409 0.00408 0.00000 0.00392 0.01510 D2047 0.60746 0.00430 0.00151 0.00000 0.00140 0.60886 D2048 1.87212 0.00271 0.00320 0.00000 0.00306 1.87518 D2049 1.58647 0.00394 0.00372 0.00000 0.00359 1.59006 D2050 -2.26853 0.00440 0.00248 0.00000 0.00236 -2.26617 D2051 -0.36387 0.00165 0.00165 0.00000 0.00152 -0.36234 D2052 -1.62981 0.00277 0.00191 0.00000 0.00176 -1.62805 D2053 1.84988 -0.00199 -0.00026 0.00000 -0.00042 1.84945 D2054 2.80801 -0.00145 0.00051 0.00000 0.00032 2.80833 D2055 -0.63284 -0.00102 0.00174 0.00000 0.00156 -0.63129 D2056 -0.03656 -0.00081 -0.00082 0.00000 -0.00096 -0.03752 D2057 1.22809 -0.00239 0.00087 0.00000 0.00070 1.22879 D2058 0.94245 -0.00117 0.00139 0.00000 0.00123 0.94368 D2059 -2.91256 -0.00071 0.00015 0.00000 0.00000 -2.91256 D2060 -1.00789 -0.00346 -0.00068 0.00000 -0.00083 -1.00873 D2061 -2.27384 -0.00234 -0.00042 0.00000 -0.00060 -2.27444 D2062 0.74009 0.00371 0.00438 0.00000 0.00390 0.74399 D2063 1.69822 0.00425 0.00514 0.00000 0.00465 1.70287 D2064 -1.74264 0.00468 0.00638 0.00000 0.00589 -1.73675 D2065 -1.14635 0.00490 0.00381 0.00000 0.00337 -1.14299 D2066 0.11830 0.00331 0.00550 0.00000 0.00502 0.12333 D2067 -0.16735 0.00453 0.00603 0.00000 0.00556 -0.16179 D2068 2.26084 0.00499 0.00478 0.00000 0.00433 2.26516 D2069 -2.11769 0.00225 0.00396 0.00000 0.00349 -2.11419 D2070 2.89955 0.00336 0.00421 0.00000 0.00373 2.90328 D2071 -0.62334 -0.00226 -0.00199 0.00000 -0.00195 -0.62529 D2072 -2.54952 -0.00084 -0.00194 0.00000 -0.00188 -2.55140 D2073 3.12844 -0.00597 -0.00446 0.00000 -0.00439 3.12405 D2074 -1.28059 -0.00671 -0.00580 0.00000 -0.00571 -1.28630 D2075 0.05541 -0.00005 0.00015 0.00000 0.00022 0.05562 D2076 -1.87077 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-0.00030 0.00000 -0.00034 0.10093 D2870 0.61134 -0.00482 -0.00539 0.00000 -0.00539 0.60595 D2871 1.95900 -0.01955 -0.02053 0.00000 -0.02008 1.93892 D2872 0.39546 0.00138 0.00344 0.00000 0.00335 0.39881 D2873 -0.21610 -0.00310 -0.00514 0.00000 -0.00519 -0.22129 D2874 1.50967 -0.00060 0.00148 0.00000 0.00138 1.51104 D2875 0.89811 -0.00508 -0.00709 0.00000 -0.00716 0.89095 D2876 -0.03075 0.00003 0.00074 0.00000 0.00070 -0.03006 D2877 -0.64231 -0.00446 -0.00784 0.00000 -0.00784 -0.65015 D2878 -0.26816 0.00013 0.00076 0.00000 0.00071 -0.26745 D2879 -0.87972 -0.00436 -0.00781 0.00000 -0.00783 -0.88755 D2880 -1.01837 0.00099 0.00288 0.00000 0.00285 -1.01551 D2881 -1.62993 -0.00349 -0.00569 0.00000 -0.00569 -1.63561 D2882 1.57441 0.00652 0.00717 0.00000 0.00711 1.58152 D2883 0.96285 0.00204 -0.00141 0.00000 -0.00143 0.96142 D2884 -1.91016 0.01602 0.01510 0.00000 0.01485 -1.89530 D2885 -0.00218 0.00061 0.00097 0.00000 0.00098 -0.00120 D2886 0.82222 0.00034 0.00119 0.00000 0.00115 0.82338 D2887 1.81646 -0.00020 0.00087 0.00000 0.00086 1.81732 D2888 0.61123 0.00292 0.00424 0.00000 0.00421 0.61544 D2889 2.56286 0.00363 0.00757 0.00000 0.00751 2.57037 D2890 -0.62870 -0.00065 -0.00022 0.00000 -0.00022 -0.62892 D2891 0.19570 -0.00091 -0.00001 0.00000 -0.00004 0.19566 D2892 1.18994 -0.00146 -0.00033 0.00000 -0.00034 1.18960 D2893 -0.01529 0.00167 0.00304 0.00000 0.00301 -0.01228 D2894 1.93634 0.00238 0.00637 0.00000 0.00631 1.94265 D2895 -1.89923 0.00054 0.00072 0.00000 0.00072 -1.89851 D2896 -1.07482 0.00028 0.00093 0.00000 0.00090 -1.07393 D2897 -0.08059 -0.00027 0.00061 0.00000 0.00061 -0.07998 D2898 -1.28582 0.00286 0.00398 0.00000 0.00395 -1.28186 D2899 0.66581 0.00357 0.00731 0.00000 0.00725 0.67306 D2900 -0.97489 0.00124 0.00256 0.00000 0.00255 -0.97234 D2901 -0.15048 0.00097 0.00278 0.00000 0.00273 -0.14776 D2902 0.84375 0.00043 0.00246 0.00000 0.00243 0.84618 D2903 -0.36147 0.00355 0.00583 0.00000 0.00578 -0.35569 D2904 1.59015 0.00426 0.00916 0.00000 0.00908 1.59923 D2905 -2.56830 -0.00416 -0.00576 0.00000 -0.00573 -2.57403 D2906 -1.74389 -0.00442 -0.00554 0.00000 -0.00556 -1.74945 D2907 -0.74966 -0.00497 -0.00586 0.00000 -0.00585 -0.75551 D2908 -1.95488 -0.00184 -0.00249 0.00000 -0.00250 -1.95739 D2909 -0.00326 -0.00113 0.00084 0.00000 0.00079 -0.00246 D2910 -0.43008 0.00058 -0.00053 0.00000 -0.00049 -0.43057 D2911 -1.53974 0.00122 -0.00098 0.00000 -0.00094 -1.54068 D2912 0.89663 -0.00012 -0.00131 0.00000 -0.00142 0.89521 D2913 0.22160 0.00135 0.00116 0.00000 0.00117 0.22278 D2914 -0.01178 0.00030 -0.00075 0.00000 -0.00075 -0.01253 D2915 -1.59253 -0.00657 -0.00937 0.00000 -0.00939 -1.60192 D2916 0.22196 0.00527 0.00650 0.00000 0.00654 0.22850 D2917 -0.88769 0.00591 0.00605 0.00000 0.00608 -0.88161 D2918 1.54868 0.00457 0.00573 0.00000 0.00560 1.55428 D2919 0.87365 0.00604 0.00820 0.00000 0.00820 0.88184 D2920 0.64026 0.00499 0.00628 0.00000 0.00628 0.64654 D2921 -0.94048 -0.00188 -0.00234 0.00000 -0.00237 -0.94285 D2922 1.74724 -0.01710 -0.01739 0.00000 -0.01692 1.73032 Item Value Threshold Converged? Maximum Force 0.086464 0.000450 NO RMS Force 0.013748 0.000300 NO Maximum Displacement 0.185960 0.001800 NO RMS Displacement 0.015139 0.001200 NO Predicted change in Energy=-8.157498D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.064846 2.857913 -2.058283 2 34 0 -1.827532 3.002072 -2.094272 3 48 0 -1.312770 4.145178 -0.256296 4 48 0 -1.132337 0.880793 -1.850390 5 34 0 -4.970890 4.213206 -0.349442 6 34 0 -4.872558 0.779198 -1.952434 7 48 0 -4.123412 3.112013 1.526624 8 48 0 -4.051817 -0.087097 0.011877 9 34 0 -1.947449 3.260282 1.671856 10 34 0 -1.809364 -0.035909 0.030637 11 48 0 -1.116418 1.161454 1.736653 12 34 0 -4.961661 1.081405 1.761469 13 48 0 -4.007208 0.221357 3.555573 14 34 0 -4.826160 -2.230016 0.143067 15 34 0 -1.767020 0.234748 3.730207 16 48 0 -1.060187 -2.081915 0.217487 17 48 0 -0.987308 -1.845360 3.677730 18 34 0 -1.772569 -3.172574 2.092167 19 34 0 -4.750316 -1.977772 3.947662 20 48 0 -3.955407 -3.029830 2.006066 21 48 0 -3.881962 -3.332001 -1.530798 22 34 0 -1.658483 -3.440831 -1.528096 23 48 0 -0.969259 -2.391054 -3.370160 24 34 0 -4.686605 -2.597967 -3.619471 25 48 0 -3.886756 -0.389109 -3.582198 26 34 0 -1.660552 -0.326868 -3.716729 27 48 0 1.373887 2.997933 -2.054048 28 34 0 3.635617 3.171037 -2.115329 29 48 0 4.141673 4.282591 -0.297893 30 48 0 4.307456 1.039319 -1.851977 31 34 0 0.926101 4.210982 -0.224406 32 34 0 1.088005 0.916332 -1.925821 33 48 0 1.574300 3.236358 1.557235 34 48 0 1.748908 0.066272 -0.011629 35 34 0 3.854713 3.347497 1.690155 36 34 0 3.981650 0.134843 0.039700 37 48 0 4.659711 1.355289 1.673287 38 34 0 1.053823 1.174021 1.746259 39 48 0 1.817401 0.299648 3.553356 40 34 0 1.128500 -2.037602 0.216732 41 34 0 4.119669 0.404009 3.658800 42 48 0 4.702420 -1.869892 0.143012 43 48 0 4.828386 -1.658924 3.542127 44 34 0 4.127025 -2.974796 1.973697 45 34 0 1.237668 -1.895759 3.884004 46 48 0 1.887055 -3.001835 2.013205 47 48 0 1.834957 -3.230763 -1.463736 48 34 0 4.128180 -3.236612 -1.583672 49 48 0 4.743276 -2.165589 -3.406435 50 34 0 1.278114 -2.407525 -3.504291 51 48 0 1.808581 -0.191727 -3.619428 52 34 0 4.065050 -0.133314 -3.776159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0089703 0.0062529 0.0062338 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10642.7201759482 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32829 LenP2D= 71644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1487.51969593 A.U. after 24 cycles Convg = 0.6543D-08 -V/T = 2.2909 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32829 LenP2D= 71644. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.008955522 -0.084437799 -0.063049608 2 34 -0.081526869 -0.141827920 0.059908968 3 48 0.061251965 -0.104909148 -0.064368177 4 48 -0.027565750 -0.016756658 -0.049160629 5 34 0.040372355 -0.090077549 -0.052448864 6 34 -0.004173759 -0.002391436 -0.145278881 7 48 0.069924504 -0.053914878 -0.080967922 8 48 0.004536726 -0.006533414 -0.038590340 9 34 0.162399784 0.008538997 0.084374374 10 34 -0.001119476 -0.006410309 -0.016413103 11 48 0.048420090 0.007041147 -0.065811640 12 34 -0.002925353 0.003809336 -0.162738450 13 48 0.074627799 0.050418634 -0.044454904 14 34 -0.003257516 -0.005543785 -0.159806692 15 34 0.151935209 -0.005965849 0.056138230 16 48 -0.023474638 0.043420225 -0.060324676 17 48 0.052940112 0.081316489 -0.042728806 18 34 -0.090803079 0.139271065 0.074021320 19 34 0.052060386 0.084377571 -0.053896300 20 48 0.017681145 0.085509710 -0.082509994 21 48 -0.079893313 0.034845433 -0.062407860 22 34 -0.068883833 0.138306686 0.067779273 23 48 -0.103504958 0.017005763 -0.050025494 24 34 -0.094440484 0.002435190 -0.057396081 25 48 -0.069665185 -0.035631204 -0.060816045 26 34 -0.070162374 -0.149356189 0.062133277 27 48 -0.006300802 -0.183509211 -0.055023514 28 34 -0.094414094 -0.139067126 0.073840082 29 48 0.069430127 -0.104125010 0.051432082 30 48 -0.051777204 -0.078861376 0.087578169 31 34 0.058466368 -0.187177314 0.049707210 32 34 -0.023813829 0.051559447 0.004032812 33 48 0.164735075 -0.008136494 0.002523827 34 48 -0.008065353 0.000814016 -0.004842351 35 34 0.187638442 -0.042361940 0.053622033 36 34 0.017872883 0.016378305 0.020297583 37 48 0.035437295 0.038663540 0.147810229 38 34 -0.009931758 0.021987335 0.014143972 39 48 0.119011759 0.074108999 -0.005435825 40 34 0.005294683 -0.005249595 0.017030868 41 34 0.164116064 -0.010835954 0.048280101 42 48 -0.060996423 0.043295070 0.124197226 43 48 0.065932626 0.098701007 0.092740868 44 34 -0.100275346 0.158716495 0.055981236 45 34 0.082183582 0.120587270 0.072405788 46 48 -0.018267008 0.134967564 -0.041784548 47 48 -0.097225736 0.084226372 -0.028344876 48 34 -0.065751341 0.138375452 0.056442617 49 48 -0.117735604 0.018873071 0.071198661 50 34 -0.145059587 -0.001213774 0.062857545 51 48 -0.124666086 -0.072587497 -0.039626511 52 34 -0.069547745 -0.160668762 0.077773739 ------------------------------------------------------------------- Cartesian Forces: Max 0.187638442 RMS 0.079880878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076823269 RMS 0.011991960 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99916. Iteration 1 RMS(Cart)= 0.01513249 RMS(Int)= 0.00087866 Iteration 2 RMS(Cart)= 0.00010096 RMS(Int)= 0.00038234 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00038202 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23722 0.04819 0.06726 0.00000 0.06742 4.30465 R2 6.67534 0.05084 0.08015 0.00000 0.07960 6.75494 R3 6.69503 0.05425 0.08378 0.00000 0.08364 6.77866 R4 4.46306 0.04567 0.10340 0.00000 0.10504 4.56810 R5 4.21907 0.04747 0.06641 0.00000 0.06736 4.28643 R6 6.79239 0.04309 0.08648 0.00000 0.08631 6.87870 R7 6.80270 0.05346 0.08835 0.00000 0.08817 6.89087 R8 6.78651 0.05837 0.08605 0.00000 0.08597 6.87248 R9 4.20430 0.04418 0.06268 0.00000 0.06314 4.26744 R10 4.24352 0.05118 0.06852 0.00000 0.06896 4.31248 R11 6.05029 0.03414 0.05381 0.00000 0.05312 6.10341 R12 6.87349 0.06402 0.09358 0.00000 0.09345 6.96693 R13 6.58589 0.05358 0.07772 0.00000 0.07722 6.66311 R14 4.18464 0.05210 0.06036 0.00000 0.06079 4.24542 R15 6.79067 0.06720 0.09138 0.00000 0.09120 6.88187 R16 6.48212 0.05521 0.08637 0.00000 0.08617 6.56829 R17 4.23311 0.04680 0.06653 0.00000 0.06652 4.29962 R18 6.66782 0.06448 0.07967 0.00000 0.07933 6.74715 R19 6.79467 0.06555 0.09498 0.00000 0.09484 6.88951 R20 4.15610 0.03708 0.05132 0.00000 0.05117 4.20727 R21 6.79931 0.06306 0.08776 0.00000 0.08751 6.88682 R22 6.82894 0.06184 0.08568 0.00000 0.08532 6.91425 R23 6.82431 0.05904 0.08521 0.00000 0.08488 6.90919 R24 6.60016 0.05025 0.07952 0.00000 0.07913 6.67929 R25 4.31780 0.04763 0.09075 0.00000 0.09134 4.40914 R26 6.21169 0.05475 0.07196 0.00000 0.07119 6.28287 R27 4.19880 0.04203 0.06109 0.00000 0.06115 4.25994 R28 6.63992 0.05874 0.08143 0.00000 0.08122 6.72114 R29 6.79482 0.05612 0.07622 0.00000 0.07607 6.87089 R30 4.41180 0.05004 0.09606 0.00000 0.09761 4.50941 R31 4.34333 0.05353 0.08419 0.00000 0.08501 4.42833 R32 4.22255 0.04679 0.06709 0.00000 0.06809 4.29064 R33 6.69024 0.05019 0.09101 0.00000 0.09100 6.78124 R34 4.13064 0.04939 0.05729 0.00000 0.05760 4.18823 R35 6.78483 0.05627 0.08817 0.00000 0.08798 6.87281 R36 4.17505 0.05019 0.08699 0.00000 0.08823 4.26328 R37 6.67746 0.06189 0.09070 0.00000 0.09043 6.76788 R38 4.23888 0.04237 0.06693 0.00000 0.06697 4.30584 R39 6.85278 0.06657 0.09579 0.00000 0.09564 6.94842 R40 4.33167 0.05580 0.08264 0.00000 0.08350 4.41517 R41 6.72246 0.05003 0.08156 0.00000 0.08108 6.80355 R42 4.31293 0.05471 0.07978 0.00000 0.08059 4.39352 R43 6.80601 0.06709 0.09480 0.00000 0.09482 6.90084 R44 6.72003 0.05081 0.08307 0.00000 0.08260 6.80263 R45 6.79726 0.05011 0.08135 0.00000 0.08088 6.87814 R46 6.82289 0.04851 0.08337 0.00000 0.08291 6.90580 R47 4.26756 0.04907 0.08368 0.00000 0.08428 4.35183 R48 4.15067 0.03910 0.05364 0.00000 0.05350 4.20416 R49 4.13255 0.03922 0.05073 0.00000 0.05045 4.18300 R50 6.69425 0.05082 0.08148 0.00000 0.08114 6.77539 R51 4.33252 0.04988 0.08166 0.00000 0.08209 4.41460 R52 6.76893 0.06245 0.08607 0.00000 0.08567 6.85460 R53 6.76759 0.05983 0.08284 0.00000 0.08241 6.84999 R54 6.42990 0.06059 0.07249 0.00000 0.07182 6.50172 R55 6.67210 0.06005 0.08419 0.00000 0.08394 6.75604 R56 4.10127 0.03949 0.04647 0.00000 0.04632 4.14759 R57 6.72127 0.06141 0.07639 0.00000 0.07598 6.79725 R58 4.17004 0.05170 0.05966 0.00000 0.06075 4.23079 R59 4.24626 0.04204 0.05173 0.00000 0.05228 4.29854 R60 6.91909 0.05364 0.08044 0.00000 0.08020 6.99929 R61 4.44873 0.04773 0.10042 0.00000 0.10140 4.55014 R62 6.80665 0.03997 0.08194 0.00000 0.08115 6.88781 R63 4.16970 0.05071 0.07113 0.00000 0.07196 4.24165 R64 4.18637 0.04673 0.06153 0.00000 0.06239 4.24877 R65 4.19909 0.05021 0.06253 0.00000 0.06308 4.26217 R66 6.55562 0.05912 0.08006 0.00000 0.07990 6.63553 R67 4.31398 0.04890 0.06094 0.00000 0.06144 4.37542 R68 6.67581 0.05373 0.08943 0.00000 0.08928 6.76508 R69 6.70297 0.05190 0.08419 0.00000 0.08388 6.78685 R70 4.33059 0.04839 0.08179 0.00000 0.08241 4.41300 R71 6.80696 0.05795 0.08895 0.00000 0.08876 6.89572 R72 6.69673 0.05934 0.08091 0.00000 0.08071 6.77744 R73 4.13687 0.04043 0.05224 0.00000 0.05239 4.18926 R74 6.74955 0.06060 0.06773 0.00000 0.06761 6.81716 R75 6.68873 0.05845 0.07761 0.00000 0.07760 6.76633 R76 4.17973 0.04965 0.05986 0.00000 0.06048 4.24021 R77 6.81535 0.05503 0.08718 0.00000 0.08704 6.90239 R78 6.67662 0.06007 0.08408 0.00000 0.08374 6.76036 R79 4.22370 0.05582 0.06601 0.00000 0.06650 4.29020 R80 6.64637 0.06102 0.08258 0.00000 0.08245 6.72882 R81 4.13698 0.04963 0.08257 0.00000 0.08332 4.22030 R82 4.43523 0.04615 0.09861 0.00000 0.09965 4.53488 R83 6.70949 0.05839 0.08307 0.00000 0.08292 6.79241 R84 4.20680 0.04687 0.05913 0.00000 0.05973 4.26653 R85 6.74833 0.05144 0.08105 0.00000 0.08082 6.82914 R86 4.45142 0.04569 0.10059 0.00000 0.10153 4.55295 R87 6.77906 0.04045 0.07933 0.00000 0.07860 6.85766 R88 4.21297 0.04784 0.06461 0.00000 0.06521 4.27818 R89 6.69842 0.05200 0.07550 0.00000 0.07537 6.77379 R90 4.16549 0.05165 0.05805 0.00000 0.05876 4.22425 R91 6.60139 0.05821 0.08736 0.00000 0.08740 6.68879 R92 4.25459 0.05132 0.07048 0.00000 0.07106 4.32565 R93 6.71201 0.05768 0.08134 0.00000 0.08115 6.79316 R94 4.43993 0.04776 0.09225 0.00000 0.09320 4.53314 R95 4.21623 0.04307 0.04831 0.00000 0.04888 4.26511 R96 4.28812 0.05182 0.07598 0.00000 0.07690 4.36502 R97 6.65309 0.04953 0.07867 0.00000 0.07950 6.73259 R98 6.67660 0.06001 0.08025 0.00000 0.07971 6.75632 R99 4.23383 0.03426 0.07746 0.00000 0.07173 4.30556 R100 3.97797 0.03970 0.04648 0.00000 0.04573 4.02370 R101 6.84967 0.07224 0.09312 0.00000 0.09249 6.94216 R102 6.78902 0.07027 0.08864 0.00000 0.08797 6.87699 R103 6.76440 0.06365 0.07938 0.00000 0.07865 6.84305 R104 4.13790 0.04864 0.05445 0.00000 0.05590 4.19380 R105 4.25291 0.05680 0.07074 0.00000 0.07159 4.32450 R106 6.80340 0.07053 0.08593 0.00000 0.08744 6.89084 R107 6.07964 0.02553 0.05827 0.00000 0.05791 6.13755 R108 6.30373 0.04848 0.09150 0.00000 0.09145 6.39518 R109 4.18696 0.04753 0.06816 0.00000 0.07078 4.25774 R110 6.74053 0.07682 0.09389 0.00000 0.09454 6.83507 R111 6.08992 0.04166 0.06007 0.00000 0.05975 6.14967 R112 6.23319 0.05439 0.07929 0.00000 0.07931 6.31251 R113 4.00990 0.04330 0.06786 0.00000 0.06831 4.07821 R114 6.72153 0.06804 0.08544 0.00000 0.08535 6.80688 R115 6.70773 0.06951 0.08777 0.00000 0.08800 6.79573 R116 6.78138 0.05448 0.07257 0.00000 0.07241 6.85379 R117 6.23430 0.05445 0.07790 0.00000 0.07784 6.31214 R118 4.28276 0.05086 0.08300 0.00000 0.08363 4.36639 R119 4.02840 0.04650 0.02325 0.00000 0.01811 4.04651 R120 4.15032 0.03848 0.05410 0.00000 0.05423 4.20454 R121 4.05976 0.03273 0.04018 0.00000 0.03990 4.09966 R122 6.69221 0.06823 0.08791 0.00000 0.08683 6.77904 R123 4.32178 0.04229 0.15535 0.00000 0.15643 4.47821 R124 6.83226 0.05738 0.09854 0.00000 0.09775 6.93000 R125 4.03529 0.04370 0.05453 0.00000 0.05408 4.08936 R126 6.72590 0.06501 0.08136 0.00000 0.08062 6.80653 R127 4.22237 0.04060 0.06507 0.00000 0.06535 4.28772 R128 6.80650 0.05767 0.08980 0.00000 0.09002 6.89652 R129 4.14036 0.03820 0.05794 0.00000 0.05763 4.19799 R130 6.75251 0.06557 0.08279 0.00000 0.08258 6.83508 R131 4.16741 0.03728 0.05089 0.00000 0.05075 4.21816 R132 6.68009 0.05863 0.07611 0.00000 0.07592 6.75601 R133 6.95160 0.06540 0.07491 0.00000 0.07458 7.02618 R134 6.80996 0.06267 0.07975 0.00000 0.07952 6.88948 R135 6.83609 0.06476 0.08731 0.00000 0.08723 6.92332 R136 4.06058 0.07193 0.03405 0.00000 0.03571 4.09629 R137 4.06087 0.03533 0.04100 0.00000 0.04111 4.10198 R138 4.03054 0.03859 0.03607 0.00000 0.03585 4.06640 R139 6.74179 0.05631 0.09731 0.00000 0.09763 6.83942 R140 4.28382 0.05181 0.07574 0.00000 0.07668 4.36050 R141 6.74644 0.07171 0.08431 0.00000 0.08463 6.83108 R142 6.70959 0.05530 0.07535 0.00000 0.07545 6.78505 R143 4.05881 0.03474 0.03980 0.00000 0.03939 4.09821 R144 4.35968 0.04686 0.08653 0.00000 0.08726 4.44694 R145 6.78782 0.04981 0.08417 0.00000 0.08373 6.87154 R146 4.33618 0.04987 0.06191 0.00000 0.06231 4.39849 R147 6.88564 0.06944 0.08926 0.00000 0.08899 6.97462 R148 4.11095 0.03598 0.03150 0.00000 0.03122 4.14217 R149 4.11713 0.03570 0.04875 0.00000 0.04858 4.16571 R150 4.12791 0.04683 0.05278 0.00000 0.05347 4.18138 R151 6.44016 0.05688 0.06265 0.00000 0.06229 6.50245 R152 4.18450 0.05697 0.04295 0.00000 0.04362 4.22812 R153 6.73581 0.05685 0.07934 0.00000 0.07914 6.81495 R154 6.72274 0.05356 0.07759 0.00000 0.07749 6.80023 R155 4.30058 0.04865 0.07734 0.00000 0.07797 4.37855 R156 6.73116 0.05277 0.07783 0.00000 0.07766 6.80882 R157 4.08959 0.04967 0.04771 0.00000 0.04875 4.13834 R158 6.75889 0.05221 0.08529 0.00000 0.08507 6.84396 R159 4.23390 0.04961 0.10263 0.00000 0.10344 4.33734 R160 4.28639 0.05283 0.07512 0.00000 0.07555 4.36194 R161 6.58543 0.05864 0.06718 0.00000 0.06695 6.65238 R162 4.33950 0.04934 0.05173 0.00000 0.05214 4.39164 R163 6.90901 0.04826 0.06724 0.00000 0.06695 6.97596 R164 4.28916 0.05229 0.07974 0.00000 0.08046 4.36962 R165 7.04121 0.06793 0.09019 0.00000 0.09019 7.13140 R166 4.16079 0.04375 0.05682 0.00000 0.05732 4.21811 R167 6.69559 0.04758 0.06459 0.00000 0.06430 6.75989 R168 4.10851 0.04629 0.04990 0.00000 0.05061 4.15911 R169 4.31107 0.04847 0.05459 0.00000 0.05507 4.36613 R170 4.27581 0.04976 0.05535 0.00000 0.05575 4.33156 A1 1.93639 0.00449 0.00634 0.00000 0.00600 1.94240 A2 2.00601 0.01426 0.01617 0.00000 0.01597 2.02198 A3 1.59852 0.00716 0.00556 0.00000 0.00556 1.60408 A4 1.62905 0.00910 0.00815 0.00000 0.00806 1.63711 A5 1.57263 0.00085 0.00092 0.00000 0.00085 1.57348 A6 1.28769 0.00198 0.00410 0.00000 0.00394 1.29163 A7 2.21050 0.01079 0.01218 0.00000 0.01205 2.22255 A8 1.57274 0.00336 0.00212 0.00000 0.00209 1.57483 A9 2.10286 0.00090 0.00100 0.00000 0.00097 2.10383 A10 2.20847 0.00593 0.01062 0.00000 0.01034 2.21881 A11 1.34599 0.00986 0.01195 0.00000 0.01187 1.35786 A12 1.56521 0.00131 0.00066 0.00000 0.00066 1.56587 A13 1.94035 -0.00049 0.00157 0.00000 0.00119 1.94153 A14 1.62559 0.00539 0.01026 0.00000 0.01007 1.63566 A15 2.57717 0.00278 0.00591 0.00000 0.00569 2.58286 A16 1.58344 0.00206 0.00359 0.00000 0.00355 1.58699 A17 2.08053 -0.00089 0.00007 0.00000 0.00004 2.08057 A18 1.64613 0.00550 0.00713 0.00000 0.00716 1.65329 A19 1.59371 -0.00132 -0.00023 0.00000 -0.00020 1.59351 A20 1.79361 -0.00054 -0.00262 0.00000 -0.00262 1.79099 A21 2.49251 -0.00052 0.00291 0.00000 0.00131 2.49382 A22 2.50782 -0.00096 -0.00192 0.00000 -0.00196 2.50586 A23 1.65461 0.00490 0.00792 0.00000 0.00791 1.66252 A24 2.03499 0.01321 0.01636 0.00000 0.01630 2.05128 A25 1.61501 0.00498 0.00498 0.00000 0.00496 1.61997 A26 1.83185 -0.00491 -0.00150 0.00000 -0.00288 1.82897 A27 2.07325 0.00017 -0.00197 0.00000 -0.00205 2.07121 A28 1.56895 -0.00176 0.00042 0.00000 0.00046 1.56942 A29 1.60799 0.00485 0.00850 0.00000 0.00844 1.61644 A30 1.55382 0.00005 0.00047 0.00000 -0.00186 1.55196 A31 1.52428 0.00019 -0.00145 0.00000 -0.00155 1.52274 A32 2.49914 -0.00146 -0.00131 0.00000 -0.00132 2.49782 A33 2.51065 0.00148 -0.00645 0.00000 -0.00742 2.50323 A34 1.89714 -0.00087 -0.00135 0.00000 -0.00134 1.89580 A35 2.14979 0.00049 0.00334 0.00000 0.00323 2.15302 A36 1.86064 -0.00312 -0.00890 0.00000 -0.00976 1.85088 A37 1.24935 -0.00517 -0.00324 0.00000 -0.00320 1.24614 A38 1.54096 0.00048 -0.00120 0.00000 -0.00125 1.53971 A39 1.53267 0.00137 -0.00525 0.00000 -0.00719 1.52548 A40 1.59879 -0.00137 0.00079 0.00000 0.00078 1.59957 A41 1.58943 -0.00116 -0.00017 0.00000 -0.00019 1.58924 A42 2.10323 -0.00063 0.00046 0.00000 0.00048 2.10370 A43 2.11565 0.00041 -0.00070 0.00000 -0.00061 2.11503 A44 1.62650 -0.00015 -0.00207 0.00000 -0.00200 1.62450 A45 1.84214 -0.00157 -0.00123 0.00000 -0.00124 1.84090 A46 2.52564 -0.00020 -0.00072 0.00000 -0.00081 2.52483 A47 2.56589 -0.00107 -0.00022 0.00000 -0.00028 2.56561 A48 2.52282 0.00017 -0.00115 0.00000 -0.00116 2.52166 A49 1.63000 0.00564 0.00628 0.00000 0.00618 1.63618 A50 1.97287 0.00602 0.00720 0.00000 0.00714 1.98001 A51 1.60676 0.00491 0.00501 0.00000 0.00500 1.61176 A52 2.57326 0.00640 0.00680 0.00000 0.00673 2.57999 A53 2.53947 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0.00000 0.00838 0.17941 D1847 -0.96620 -0.00097 0.00063 0.00000 0.00059 -0.96562 D1848 -1.61029 -0.00409 -0.00868 0.00000 -0.00865 -1.61894 D1849 0.62537 -0.00082 -0.00134 0.00000 -0.00136 0.62402 D1850 0.72429 0.00757 0.00715 0.00000 0.00720 0.73150 D1851 -0.59009 -0.00397 -0.00040 0.00000 -0.00052 -0.59062 D1852 1.64496 0.00465 0.01147 0.00000 0.01114 1.65610 D1853 1.00088 0.00153 0.00216 0.00000 0.00190 1.00278 D1854 -3.04665 0.00479 0.00950 0.00000 0.00919 -3.03746 D1855 -2.94773 0.01319 0.01800 0.00000 0.01775 -2.92997 D1856 2.02107 0.00165 0.01045 0.00000 0.01003 2.03110 D1857 0.38398 0.01109 0.01313 0.00000 0.01310 0.39708 D1858 1.34920 0.01185 0.01355 0.00000 0.01352 1.36272 D1859 -0.01647 0.00117 0.00093 0.00000 0.00095 -0.01552 D1860 2.04483 0.01569 0.02267 0.00000 0.02261 2.06744 D1861 -0.97640 -0.00073 -0.00067 0.00000 -0.00065 -0.97705 D1862 -0.01118 0.00004 -0.00025 0.00000 -0.00023 -0.01142 D1863 -1.37685 -0.01065 -0.01287 0.00000 -0.01281 -1.38965 D1864 0.68445 0.00388 0.00887 0.00000 0.00885 0.69331 D1865 -0.03183 0.00009 0.00051 0.00000 0.00055 -0.03128 D1866 0.93339 0.00086 0.00093 0.00000 0.00097 0.93436 D1867 -0.43227 -0.00983 -0.01169 0.00000 -0.01160 -0.44388 D1868 1.62902 0.00470 0.01005 0.00000 0.01006 1.63908 D1869 -1.65427 -0.00479 -0.00747 0.00000 -0.00743 -1.66170 D1870 -0.68905 -0.00402 -0.00705 0.00000 -0.00701 -0.69606 D1871 -2.05472 -0.01471 -0.01967 0.00000 -0.01958 -2.07430 D1872 0.00658 -0.00019 0.00207 0.00000 0.00208 0.00866 D1873 0.94749 0.00165 0.00061 0.00000 0.00067 0.94816 D1874 0.17570 -0.00434 -0.00656 0.00000 -0.00658 0.16912 D1875 -0.01338 -0.00031 -0.00162 0.00000 -0.00157 -0.01496 D1876 -1.65919 -0.00477 -0.01240 0.00000 -0.01208 -1.67127 D1877 1.60349 0.00471 0.00702 0.00000 0.00703 1.61052 D1878 0.83171 -0.00128 -0.00015 0.00000 -0.00022 0.83148 D1879 0.64263 0.00275 0.00480 0.00000 0.00478 0.64741 D1880 -1.00318 -0.00171 -0.00599 0.00000 -0.00572 -1.00891 D1881 0.52841 0.00269 0.00092 0.00000 0.00099 0.52940 D1882 -0.24338 -0.00331 -0.00626 0.00000 -0.00626 -0.24964 D1883 -0.43246 0.00073 -0.00131 0.00000 -0.00125 -0.43371 D1884 -2.07827 -0.00373 -0.01210 0.00000 -0.01176 -2.09003 D1885 -0.75937 -0.00752 -0.00984 0.00000 -0.00970 -0.76907 D1886 -1.53116 -0.01351 -0.01701 0.00000 -0.01695 -1.54811 D1887 -1.72024 -0.00948 -0.01207 0.00000 -0.01195 -1.73219 D1888 2.91713 -0.01394 -0.02285 0.00000 -0.02245 2.89468 D1889 -0.65853 0.00121 0.00155 0.00000 0.00157 -0.65695 D1890 -1.43031 -0.00479 -0.00563 0.00000 -0.00568 -1.43599 D1891 -1.61940 -0.00075 -0.00068 0.00000 -0.00067 -1.62007 D1892 3.01798 -0.00521 -0.01147 0.00000 -0.01118 3.00680 D1893 1.87801 -0.01544 -0.01938 0.00000 -0.01914 1.85887 D1894 -0.02873 0.00038 -0.00009 0.00000 -0.00009 -0.02883 D1895 0.57951 -0.00018 0.00041 0.00000 0.00039 0.57990 D1896 -0.51644 0.00079 -0.00124 0.00000 -0.00118 -0.51762 D1897 0.94601 0.00064 0.00037 0.00000 0.00032 0.94632 D1898 -1.65067 -0.00907 -0.01414 0.00000 -0.01404 -1.66471 D1899 -1.55912 0.00191 0.00084 0.00000 0.00087 -1.55825 D1900 -1.59184 0.00132 0.00063 0.00000 0.00069 -1.59115 D1901 -0.98359 0.00076 0.00113 0.00000 0.00117 -0.98242 D1902 -2.07954 0.00173 -0.00052 0.00000 -0.00040 -2.07994 D1903 -0.61710 0.00158 0.00109 0.00000 0.00110 -0.61600 D1904 3.06941 -0.00813 -0.01342 0.00000 -0.01325 3.05616 D1905 -3.12223 0.00285 0.00156 0.00000 0.00165 -3.12058 D1906 -1.65991 -0.00606 -0.00978 0.00000 -0.00971 -1.66962 D1907 -1.05167 -0.00662 -0.00928 0.00000 -0.00923 -1.06090 D1908 -2.14761 -0.00565 -0.01093 0.00000 -0.01080 -2.15842 D1909 -0.68517 -0.00580 -0.00932 0.00000 -0.00930 -0.69447 D1910 3.00134 -0.01551 -0.02383 0.00000 -0.02366 2.97768 D1911 3.09288 -0.00453 -0.00885 0.00000 -0.00875 3.08413 D1912 -0.47783 -0.00128 -0.00011 0.00000 -0.00013 -0.47796 D1913 0.13042 -0.00184 0.00039 0.00000 0.00035 0.13076 D1914 -0.96553 -0.00086 -0.00126 0.00000 -0.00122 -0.96675 D1915 0.49691 -0.00102 0.00035 0.00000 0.00028 0.49719 D1916 -2.09977 -0.01072 -0.01416 0.00000 -0.01408 -2.11384 D1917 -2.00822 0.00026 0.00082 0.00000 0.00083 -2.00739 D1918 0.29805 0.00792 0.00954 0.00000 0.00956 0.30761 D1919 0.90629 0.00736 0.01003 0.00000 0.01004 0.91633 D1920 -0.18966 0.00833 0.00838 0.00000 0.00847 -0.18118 D1921 1.27278 0.00818 0.00999 0.00000 0.00998 1.28276 D1922 -1.32389 -0.00153 -0.00451 0.00000 -0.00438 -1.32827 D1923 -1.23235 0.00945 0.01047 0.00000 0.01053 -1.22182 D1924 -0.94351 -0.00042 -0.00079 0.00000 -0.00072 -0.94423 D1925 0.37443 -0.00051 0.00058 0.00000 0.00049 0.37492 D1926 -0.57622 0.00139 0.00153 0.00000 0.00152 -0.57470 D1927 0.01685 0.00043 0.00039 0.00000 0.00040 0.01725 D1928 1.56864 -0.00165 -0.00172 0.00000 -0.00174 1.56690 D1929 1.67578 0.00807 0.01542 0.00000 0.01530 1.69108 D1930 -0.44660 0.00295 -0.00019 0.00000 -0.00002 -0.44662 D1931 0.87134 0.00286 0.00118 0.00000 0.00119 0.87253 D1932 -0.07930 0.00476 0.00214 0.00000 0.00222 -0.07708 D1933 0.51376 0.00380 0.00100 0.00000 0.00110 0.51486 D1934 2.06556 0.00172 -0.00111 0.00000 -0.00104 2.06452 D1935 2.17269 0.01144 0.01603 0.00000 0.01601 2.18870 D1936 -1.24825 -0.00837 -0.01057 0.00000 -0.01047 -1.25872 D1937 0.06969 -0.00846 -0.00919 0.00000 -0.00926 0.06043 D1938 -0.88096 -0.00656 -0.00824 0.00000 -0.00823 -0.88919 D1939 -0.28789 -0.00752 -0.00938 0.00000 -0.00935 -0.29724 D1940 1.26390 -0.00960 -0.01149 0.00000 -0.01149 1.25241 D1941 1.37103 0.00012 0.00565 0.00000 0.00556 1.37659 D1942 0.62824 -0.00140 -0.00104 0.00000 -0.00101 0.62722 D1943 1.94618 -0.00149 0.00033 0.00000 0.00020 1.94638 D1944 0.99553 0.00042 0.00129 0.00000 0.00123 0.99676 D1945 1.58860 -0.00054 0.00015 0.00000 0.00011 1.58871 D1946 3.14039 -0.00263 -0.00197 0.00000 -0.00203 3.13836 D1947 -3.03566 0.00709 0.01517 0.00000 0.01501 -3.02065 D1948 0.68672 0.00555 0.01069 0.00000 0.01067 0.69738 D1949 2.00466 0.00546 0.01206 0.00000 0.01188 2.01654 D1950 1.05401 0.00736 0.01302 0.00000 0.01291 1.06692 D1951 1.64708 0.00640 0.01188 0.00000 0.01179 1.65887 D1952 -3.08432 0.00432 0.00976 0.00000 0.00965 -3.07467 D1953 -2.97718 0.01404 0.02690 0.00000 0.02670 -2.95049 D1954 1.10434 0.00180 0.01816 0.00000 0.01898 1.12332 D1955 1.70547 0.00730 0.01074 0.00000 0.01142 1.71689 D1956 1.04987 -0.00457 0.00919 0.00000 0.00962 1.05949 D1957 1.65100 0.00093 0.00177 0.00000 0.00205 1.65306 D1958 -0.11695 -0.00313 0.00890 0.00000 0.00971 -0.10725 D1959 0.48418 0.00236 0.00148 0.00000 0.00214 0.48632 D1960 -0.86368 -0.00493 0.00537 0.00000 0.00570 -0.85798 D1961 -0.26254 0.00057 -0.00204 0.00000 -0.00187 -0.26441 D1962 -0.56315 -0.00475 0.00836 0.00000 0.00867 -0.55449 D1963 0.03798 0.00075 0.00094 0.00000 0.00110 0.03908 D1964 -1.50942 -0.00359 0.00776 0.00000 0.00794 -1.50148 D1965 -0.90829 0.00191 0.00035 0.00000 0.00038 -0.90791 D1966 -1.04590 -0.00623 -0.00776 0.00000 -0.00782 -1.05372 D1967 -1.63737 -0.00473 -0.00651 0.00000 -0.00668 -1.64404 D1968 -0.64404 -0.00435 -0.00572 0.00000 -0.00582 -0.64987 D1969 0.66780 -0.00644 -0.00826 0.00000 -0.00848 0.65932 D1970 1.11583 0.00152 -0.00134 0.00000 -0.00159 1.11425 D1971 0.19384 -0.00167 0.00065 0.00000 0.00104 0.19488 D1972 -0.39763 -0.00016 0.00190 0.00000 0.00218 -0.39545 D1973 0.59570 0.00022 0.00269 0.00000 0.00303 0.59873 D1974 1.90754 -0.00188 0.00014 0.00000 0.00038 1.90792 D1975 2.35558 0.00609 0.00707 0.00000 0.00727 2.36284 D1976 -1.02828 -0.00051 -0.00157 0.00000 -0.00149 -1.02977 D1977 -1.61974 0.00099 -0.00032 0.00000 -0.00035 -1.62009 D1978 -0.62642 0.00137 0.00047 0.00000 0.00050 -0.62591 D1979 0.68542 -0.00072 -0.00208 0.00000 -0.00215 0.68328 D1980 1.13346 0.00725 0.00485 0.00000 0.00474 1.13820 D1981 0.84478 0.00113 -0.00277 0.00000 -0.00453 0.84026 D1982 0.25332 0.00264 -0.00152 0.00000 -0.00339 0.24993 D1983 1.24664 0.00302 -0.00074 0.00000 -0.00253 1.24411 D1984 2.55849 0.00092 -0.00328 0.00000 -0.00518 2.55330 D1985 3.00652 0.00889 0.00364 0.00000 0.00170 3.00823 D1986 0.54741 -0.00094 -0.00261 0.00000 -0.00252 0.54489 D1987 -0.04406 0.00056 -0.00136 0.00000 -0.00138 -0.04544 D1988 0.94927 0.00094 -0.00057 0.00000 -0.00053 0.94874 D1989 2.26111 -0.00115 -0.00312 0.00000 -0.00318 2.25793 D1990 2.70915 0.00682 0.00381 0.00000 0.00371 2.71286 D1991 3.12660 0.00108 -0.00967 0.00000 -0.01316 3.11343 D1992 -1.98402 0.00549 -0.00010 0.00000 -0.00392 -1.98794 D1993 3.08269 -0.00017 -0.00106 0.00000 -0.00113 3.08156 D1994 1.93764 -0.00308 -0.00594 0.00000 -0.00600 1.93164 D1995 -2.05432 0.00386 0.00468 0.00000 0.00458 -2.04974 D1996 0.66103 0.00262 0.00473 0.00000 0.00474 0.66577 D1997 -3.09449 0.01016 0.00653 0.00000 0.00681 -3.08768 D1998 2.59476 0.00075 0.00532 0.00000 0.00559 2.60035 D1999 1.32566 0.00317 0.00533 0.00000 0.00538 1.33104 D2000 1.61969 0.00137 0.00496 0.00000 0.00499 1.62468 D2001 -0.04464 -0.00064 0.00061 0.00000 0.00055 -0.04408 D2002 2.48302 0.00689 0.00240 0.00000 0.00262 2.48565 D2003 1.88909 -0.00252 0.00119 0.00000 0.00140 1.89049 D2004 0.61999 -0.00010 0.00120 0.00000 0.00119 0.62118 D2005 0.91401 -0.00189 0.00083 0.00000 0.00081 0.91482 D2006 -2.56070 -0.00338 -0.00505 0.00000 -0.00533 -2.56603 D2007 -0.03304 0.00415 -0.00325 0.00000 -0.00326 -0.03630 D2008 -0.62697 -0.00526 -0.00446 0.00000 -0.00448 -0.63145 D2009 -1.89608 -0.00284 -0.00445 0.00000 -0.00468 -1.90076 D2010 -1.60205 -0.00463 -0.00482 0.00000 -0.00507 -1.60712 D2011 -1.89052 0.00140 0.00067 0.00000 0.00043 -1.89009 D2012 0.63714 0.00893 0.00246 0.00000 0.00249 0.63964 D2013 0.04321 -0.00048 0.00125 0.00000 0.00127 0.04448 D2014 -1.22589 0.00194 0.00127 0.00000 0.00107 -1.22483 D2015 -0.93187 0.00015 0.00089 0.00000 0.00068 -0.93119 D2016 -0.77610 -0.00209 -0.00263 0.00000 -0.00274 -0.77884 D2017 1.75156 0.00545 -0.00083 0.00000 -0.00067 1.75089 D2018 1.15763 -0.00396 -0.00205 0.00000 -0.00189 1.15574 D2019 -0.11147 -0.00155 -0.00203 0.00000 -0.00210 -0.11357 D2020 0.18255 -0.00334 -0.00241 0.00000 -0.00249 0.18007 D2021 -1.08295 0.00067 0.00222 0.00000 0.00200 -1.08095 D2022 1.44471 0.00820 0.00401 0.00000 0.00407 1.44878 D2023 0.85078 -0.00121 0.00280 0.00000 0.00285 0.85363 D2024 -0.41832 0.00121 0.00282 0.00000 0.00264 -0.41568 D2025 -0.12430 -0.00058 0.00244 0.00000 0.00226 -0.12204 D2026 -0.63393 -0.00180 -0.00113 0.00000 -0.00109 -0.63501 D2027 0.32495 -0.00137 -0.00039 0.00000 -0.00037 0.32459 D2028 -3.11467 -0.00110 0.00085 0.00000 0.00088 -3.11379 D2029 -2.52090 -0.00045 -0.00167 0.00000 -0.00158 -2.52249 D2030 -1.25459 -0.00239 -0.00001 0.00000 0.00003 -1.25456 D2031 -1.53970 -0.00117 0.00052 0.00000 0.00058 -1.53912 D2032 0.88725 -0.00052 -0.00071 0.00000 -0.00065 0.88660 D2033 2.79108 -0.00327 -0.00154 0.00000 -0.00148 2.78959 D2034 1.52537 -0.00213 -0.00130 0.00000 -0.00127 1.52410 D2035 0.04727 0.00017 0.00097 0.00000 0.00104 0.04831 D2036 1.00615 0.00060 0.00171 0.00000 0.00176 1.00791 D2037 -2.43347 0.00086 0.00295 0.00000 0.00300 -2.43046 D2038 -1.83970 0.00152 0.00043 0.00000 0.00054 -1.83916 D2039 -0.57339 -0.00042 0.00209 0.00000 0.00216 -0.57123 D2040 -0.85851 0.00080 0.00262 0.00000 0.00270 -0.85580 D2041 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0.00000 -0.00171 0.67753 D2817 2.58429 0.00434 0.00734 0.00000 0.00716 2.59145 D2818 2.26116 -0.00265 -0.00051 0.00000 -0.00058 2.26058 D2819 1.09389 0.00835 0.01165 0.00000 0.01168 1.10557 D2820 2.26876 0.00782 0.01330 0.00000 0.01323 2.28199 D2821 1.07204 0.00828 0.01061 0.00000 0.01063 1.08267 D2822 2.97709 0.01496 0.01961 0.00000 0.01950 2.99659 D2823 2.65396 0.00798 0.01176 0.00000 0.01176 2.66572 D2824 0.01282 -0.00046 0.00078 0.00000 0.00077 0.01360 D2825 0.66941 0.00515 0.00432 0.00000 0.00435 0.67375 D2826 -0.63167 -0.00158 -0.00275 0.00000 -0.00276 -0.63443 D2827 0.02491 0.00403 0.00079 0.00000 0.00082 0.02573 D2828 -0.96904 0.00212 0.00027 0.00000 0.00025 -0.96879 D2829 -0.31246 0.00773 0.00381 0.00000 0.00382 -0.30863 D2830 1.74811 0.00948 0.01776 0.00000 0.01761 1.76572 D2831 2.40470 0.01509 0.02131 0.00000 0.02118 2.42588 D2832 1.02503 -0.00050 -0.00106 0.00000 -0.00106 1.02397 D2833 1.68161 0.00511 0.00248 0.00000 0.00251 1.68413 D2834 -0.35341 -0.00025 0.00093 0.00000 0.00085 -0.35256 D2835 -1.47693 0.00140 -0.00094 0.00000 -0.00092 -1.47785 D2836 0.02905 0.00003 0.00017 0.00000 0.00016 0.02921 D2837 0.24454 -0.00033 0.00101 0.00000 0.00099 0.24553 D2838 -1.59491 -0.00541 -0.00696 0.00000 -0.00697 -1.60188 D2839 0.97647 -0.00111 0.00121 0.00000 0.00116 0.97763 D2840 0.30821 0.00456 0.00822 0.00000 0.00814 0.31635 D2841 -0.81531 0.00621 0.00635 0.00000 0.00637 -0.80894 D2842 0.69066 0.00484 0.00746 0.00000 0.00745 0.69811 D2843 0.90615 0.00448 0.00830 0.00000 0.00828 0.91443 D2844 -0.93329 -0.00059 0.00033 0.00000 0.00032 -0.93297 D2845 1.63809 0.00370 0.00849 0.00000 0.00845 1.64653 D2846 -0.01182 -0.00073 0.00012 0.00000 0.00015 -0.01166 D2847 2.79496 0.00596 0.00864 0.00000 0.00858 2.80354 D2848 2.41061 -0.00285 -0.00229 0.00000 -0.00232 2.40829 D2849 0.72092 0.00180 0.00395 0.00000 0.00391 0.72483 D2850 1.22594 -0.00155 -0.00110 0.00000 -0.00110 1.22484 D2851 -1.20686 0.00030 -0.00149 0.00000 -0.00142 -1.20828 D2852 1.59992 0.00699 0.00703 0.00000 0.00700 1.60692 D2853 1.21557 -0.00182 -0.00391 0.00000 -0.00390 1.21167 D2854 -0.47412 0.00283 0.00234 0.00000 0.00234 -0.47179 D2855 0.03089 -0.00052 -0.00271 0.00000 -0.00268 0.02822 D2856 -2.40583 0.00250 -0.00079 0.00000 -0.00069 -2.40651 D2857 0.40095 0.00918 0.00773 0.00000 0.00774 0.40869 D2858 0.01660 0.00037 -0.00320 0.00000 -0.00316 0.01344 D2859 -1.67310 0.00503 0.00304 0.00000 0.00307 -1.67002 D2860 -1.16808 0.00167 -0.00201 0.00000 -0.00194 -1.17002 D2861 -2.79446 -0.00863 -0.00714 0.00000 -0.00697 -2.80144 D2862 0.01231 -0.00194 0.00138 0.00000 0.00145 0.01376 D2863 -0.37203 -0.01076 -0.00955 0.00000 -0.00945 -0.38148 D2864 -2.06173 -0.00610 -0.00331 0.00000 -0.00321 -2.06494 D2865 -1.55671 -0.00946 -0.00836 0.00000 -0.00822 -1.56494 D2866 -0.63180 -0.00337 -0.00417 0.00000 -0.00414 -0.63594 D2867 2.17497 0.00331 0.00435 0.00000 0.00429 2.17926 D2868 1.79063 -0.00550 -0.00659 0.00000 -0.00661 1.78402 D2869 0.10093 -0.00084 -0.00034 0.00000 -0.00038 0.10056 D2870 0.60595 -0.00420 -0.00539 0.00000 -0.00539 0.60056 D2871 1.93892 -0.01678 -0.02006 0.00000 -0.01961 1.91932 D2872 0.39881 0.00095 0.00335 0.00000 0.00327 0.40208 D2873 -0.22129 -0.00239 -0.00519 0.00000 -0.00523 -0.22652 D2874 1.51104 -0.00082 0.00137 0.00000 0.00129 1.51233 D2875 0.89095 -0.00416 -0.00716 0.00000 -0.00722 0.88373 D2876 -0.03006 -0.00003 0.00070 0.00000 0.00067 -0.02939 D2877 -0.65015 -0.00337 -0.00784 0.00000 -0.00784 -0.65799 D2878 -0.26745 0.00014 0.00071 0.00000 0.00068 -0.26678 D2879 -0.88755 -0.00321 -0.00782 0.00000 -0.00783 -0.89538 D2880 -1.01551 0.00067 0.00285 0.00000 0.00284 -1.01267 D2881 -1.63561 -0.00267 -0.00568 0.00000 -0.00566 -1.64127 D2882 1.58152 0.00581 0.00711 0.00000 0.00708 1.58860 D2883 0.96142 0.00247 -0.00143 0.00000 -0.00143 0.95999 D2884 -1.89530 0.01415 0.01484 0.00000 0.01458 -1.88072 D2885 -0.00120 0.00048 0.00098 0.00000 0.00098 -0.00022 D2886 0.82338 0.00009 0.00115 0.00000 0.00110 0.82447 D2887 1.81732 -0.00042 0.00086 0.00000 0.00083 1.81815 D2888 0.61544 0.00235 0.00421 0.00000 0.00416 0.61960 D2889 2.57037 0.00250 0.00750 0.00000 0.00743 2.57779 D2890 -0.62892 -0.00060 -0.00022 0.00000 -0.00021 -0.62913 D2891 0.19566 -0.00099 -0.00004 0.00000 -0.00009 0.19556 D2892 1.18960 -0.00150 -0.00034 0.00000 -0.00036 1.18924 D2893 -0.01228 0.00127 0.00301 0.00000 0.00297 -0.00931 D2894 1.94265 0.00142 0.00630 0.00000 0.00624 1.94888 D2895 -1.89851 0.00047 0.00072 0.00000 0.00074 -1.89777 D2896 -1.07393 0.00008 0.00090 0.00000 0.00085 -1.07307 D2897 -0.07998 -0.00042 0.00060 0.00000 0.00059 -0.07939 D2898 -1.28186 0.00234 0.00395 0.00000 0.00392 -1.27794 D2899 0.67306 0.00249 0.00724 0.00000 0.00718 0.68025 D2900 -0.97234 0.00089 0.00255 0.00000 0.00253 -0.96980 D2901 -0.14776 0.00051 0.00272 0.00000 0.00265 -0.14511 D2902 0.84618 0.00000 0.00243 0.00000 0.00239 0.84857 D2903 -0.35569 0.00276 0.00578 0.00000 0.00572 -0.34997 D2904 1.59923 0.00291 0.00907 0.00000 0.00898 1.60822 D2905 -2.57403 -0.00339 -0.00573 0.00000 -0.00570 -2.57974 D2906 -1.74945 -0.00378 -0.00556 0.00000 -0.00559 -1.75504 D2907 -0.75551 -0.00429 -0.00585 0.00000 -0.00585 -0.76136 D2908 -1.95739 -0.00153 -0.00250 0.00000 -0.00252 -1.95991 D2909 -0.00246 -0.00137 0.00079 0.00000 0.00075 -0.00172 D2910 -0.43057 0.00075 -0.00049 0.00000 -0.00044 -0.43101 D2911 -1.54068 0.00151 -0.00094 0.00000 -0.00089 -1.54156 D2912 0.89521 0.00011 -0.00142 0.00000 -0.00151 0.89370 D2913 0.22278 0.00122 0.00117 0.00000 0.00117 0.22395 D2914 -0.01253 0.00046 -0.00075 0.00000 -0.00074 -0.01327 D2915 -1.60192 -0.00541 -0.00939 0.00000 -0.00941 -1.61133 D2916 0.22850 0.00449 0.00653 0.00000 0.00656 0.23506 D2917 -0.88161 0.00525 0.00608 0.00000 0.00611 -0.87549 D2918 1.55428 0.00385 0.00560 0.00000 0.00549 1.55977 D2919 0.88184 0.00497 0.00819 0.00000 0.00817 0.89002 D2920 0.64654 0.00420 0.00627 0.00000 0.00626 0.65280 D2921 -0.94285 -0.00167 -0.00237 0.00000 -0.00241 -0.94526 D2922 1.73032 -0.01472 -0.01690 0.00000 -0.01644 1.71388 Item Value Threshold Converged? Maximum Force 0.076823 0.000450 NO RMS Force 0.011992 0.000300 NO Maximum Displacement 0.186451 0.001800 NO RMS Displacement 0.015137 0.001200 NO Predicted change in Energy=-7.002915D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.109488 2.798680 -2.215133 2 34 0 -1.837194 2.948588 -2.271070 3 48 0 -1.326286 4.184755 -0.451596 4 48 0 -1.143254 0.804474 -1.911828 5 34 0 -5.046382 4.282578 -0.552670 6 34 0 -4.957964 0.704250 -2.018789 7 48 0 -4.170133 3.225922 1.399248 8 48 0 -4.106524 -0.084963 0.016792 9 34 0 -1.965686 3.396181 1.552510 10 34 0 -1.828593 -0.034286 0.033322 11 48 0 -1.127835 1.256495 1.704348 12 34 0 -5.051521 1.177460 1.740760 13 48 0 -4.055148 0.391236 3.585073 14 34 0 -4.916209 -2.252282 0.245990 15 34 0 -1.789230 0.419387 3.782617 16 48 0 -1.072813 -2.095176 0.318500 17 48 0 -1.002113 -1.694122 3.806174 18 34 0 -1.783898 -3.126242 2.265857 19 34 0 -4.829999 -1.825969 4.115396 20 48 0 -4.009511 -2.967686 2.170635 21 48 0 -3.931684 -3.436372 -1.392216 22 34 0 -1.677979 -3.571338 -1.386833 23 48 0 -0.984345 -2.575109 -3.297778 24 34 0 -4.761478 -2.808857 -3.565344 25 48 0 -3.931973 -0.558318 -3.602606 26 34 0 -1.681646 -0.503803 -3.767212 27 48 0 1.392138 2.933146 -2.219291 28 34 0 3.692999 3.117476 -2.306149 29 48 0 4.193269 4.318308 -0.508131 30 48 0 4.360415 0.962137 -1.924096 31 34 0 0.947834 4.242486 -0.408396 32 34 0 1.109358 0.834973 -1.992566 33 48 0 1.592291 3.344736 1.425719 34 48 0 1.771798 0.063694 -0.013501 35 34 0 3.954404 3.472702 1.566559 36 34 0 4.039077 0.131513 0.041657 37 48 0 4.723906 1.447111 1.626598 38 34 0 1.066922 1.265730 1.716596 39 48 0 1.838481 0.468730 3.580100 40 34 0 1.143636 -2.052449 0.317942 41 34 0 4.185882 0.584564 3.698072 42 48 0 4.757060 -1.888005 0.232666 43 48 0 4.885824 -1.513973 3.650800 44 34 0 4.199377 -2.933128 2.130764 45 34 0 1.256485 -1.739212 4.031670 46 48 0 1.904529 -2.941937 2.171172 47 48 0 1.855277 -3.336352 -1.326605 48 34 0 4.175635 -3.369093 -1.451656 49 48 0 4.787284 -2.349268 -3.340632 50 34 0 1.299552 -2.604078 -3.448326 51 48 0 1.827840 -0.364038 -3.651679 52 34 0 4.112136 -0.313536 -3.834559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0087176 0.0060815 0.0060640 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10497.3155080531 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32732 LenP2D= 71074. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1488.22582827 A.U. after 19 cycles Convg = 0.8356D-08 -V/T = 2.2928 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32732 LenP2D= 71074. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.016527724 -0.069853236 -0.056833132 2 34 -0.071698452 -0.124080342 0.053843460 3 48 0.051403204 -0.089682062 -0.057652190 4 48 -0.031034750 -0.018013536 -0.047675555 5 34 0.030138915 -0.071608783 -0.038677057 6 34 -0.003243423 -0.001619737 -0.124585122 7 48 0.050855863 -0.046978386 -0.077132401 8 48 0.004329351 -0.006404638 -0.037257358 9 34 0.141258788 0.010968352 0.077777025 10 34 -0.000269908 -0.006521059 -0.018211901 11 48 0.049909070 0.005580709 -0.068335010 12 34 -0.002081227 -0.002580911 -0.138883452 13 48 0.058320830 0.049850352 -0.041937697 14 34 -0.001177820 -0.004146819 -0.138212396 15 34 0.131642630 -0.007597638 0.053233932 16 48 -0.026692480 0.041634220 -0.059537522 17 48 0.045383787 0.068009768 -0.038374227 18 34 -0.079790479 0.122237066 0.060343859 19 34 0.040521165 0.066786271 -0.041115887 20 48 0.023025373 0.070361622 -0.068749355 21 48 -0.071459644 0.021442794 -0.056207626 22 34 -0.057805507 0.120338573 0.062497805 23 48 -0.086722603 0.016986444 -0.042825916 24 34 -0.074604862 0.002958976 -0.044292602 25 48 -0.059824261 -0.022895343 -0.058304569 26 34 -0.056395044 -0.132551907 0.059657655 27 48 0.002497688 -0.166577354 -0.045019281 28 34 -0.085259849 -0.120987943 0.063502025 29 48 0.062166700 -0.085782125 0.040080926 30 48 -0.048729626 -0.070851076 0.072740942 31 34 0.042102943 -0.177028152 0.040139714 32 34 -0.018336512 0.049413943 0.001821687 33 48 0.151426742 0.003297260 0.024870248 34 48 -0.005908726 -0.000653564 -0.002741744 35 34 0.168396584 -0.048176096 0.031573351 36 34 0.012534005 0.005630285 0.015050584 37 48 0.034733625 0.042951109 0.128909099 38 34 -0.011324953 0.016024287 0.015955434 39 48 0.105511575 0.073518204 0.002923447 40 34 0.002434586 -0.009132497 0.014189367 41 34 0.144271856 -0.013146053 0.039360796 42 48 -0.065058180 0.042363246 0.108408216 43 48 0.059176681 0.084827625 0.078306085 44 34 -0.089491852 0.145600825 0.040363449 45 34 0.069037068 0.105185890 0.064811089 46 48 -0.006238357 0.124845509 -0.025212820 47 48 -0.091299441 0.067068114 -0.026575421 48 34 -0.054838698 0.122268828 0.053680773 49 48 -0.101030050 0.019159289 0.059957067 50 34 -0.125657225 0.003290921 0.053968961 51 48 -0.115964002 -0.061078405 -0.034400195 52 34 -0.055668824 -0.144652818 0.070783442 ------------------------------------------------------------------- Cartesian Forces: Max 0.177028152 RMS 0.070332362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070158776 RMS 0.010457190 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99913. Iteration 1 RMS(Cart)= 0.01512920 RMS(Int)= 0.00073361 Iteration 2 RMS(Cart)= 0.00009913 RMS(Int)= 0.00036988 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00036971 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30465 0.04242 0.06736 0.00000 0.06755 4.37219 R2 6.75494 0.04324 0.07953 0.00000 0.07904 6.83398 R3 6.77866 0.04622 0.08356 0.00000 0.08344 6.86210 R4 4.56810 0.03511 0.10495 0.00000 0.10655 4.67465 R5 4.28643 0.04115 0.06730 0.00000 0.06823 4.35466 R6 6.87870 0.03433 0.08623 0.00000 0.08604 6.96474 R7 6.89087 0.04453 0.08809 0.00000 0.08783 6.97870 R8 6.87248 0.04998 0.08590 0.00000 0.08584 6.95832 R9 4.26744 0.03878 0.06309 0.00000 0.06366 4.33110 R10 4.31248 0.04524 0.06890 0.00000 0.06941 4.38189 R11 6.10341 0.02897 0.05307 0.00000 0.05243 6.15583 R12 6.96693 0.05550 0.09337 0.00000 0.09334 7.06027 R13 6.66311 0.04626 0.07716 0.00000 0.07665 6.73977 R14 4.24542 0.04685 0.06073 0.00000 0.06111 4.30653 R15 6.88187 0.05883 0.09112 0.00000 0.09093 6.97280 R16 6.56829 0.04745 0.08609 0.00000 0.08599 6.65428 R17 4.29962 0.03964 0.06646 0.00000 0.06644 4.36606 R18 6.74715 0.05765 0.07926 0.00000 0.07890 6.82605 R19 6.88951 0.05646 0.09476 0.00000 0.09461 6.98412 R20 4.20727 0.03227 0.05113 0.00000 0.05099 4.25826 R21 6.88682 0.05489 0.08744 0.00000 0.08718 6.97401 R22 6.91425 0.05378 0.08524 0.00000 0.08488 6.99913 R23 6.90919 0.05088 0.08480 0.00000 0.08448 6.99367 R24 6.67929 0.04248 0.07906 0.00000 0.07866 6.75795 R25 4.40914 0.03892 0.09126 0.00000 0.09187 4.50101 R26 6.28287 0.04830 0.07113 0.00000 0.07039 6.35327 R27 4.25994 0.03639 0.06109 0.00000 0.06117 4.32111 R28 6.72114 0.05123 0.08115 0.00000 0.08094 6.80208 R29 6.87089 0.04947 0.07600 0.00000 0.07592 6.94681 R30 4.50941 0.03992 0.09752 0.00000 0.09899 4.60840 R31 4.42833 0.04539 0.08493 0.00000 0.08570 4.51403 R32 4.29064 0.04055 0.06803 0.00000 0.06904 4.35968 R33 6.78124 0.04112 0.09092 0.00000 0.09093 6.87217 R34 4.18823 0.04487 0.05755 0.00000 0.05788 4.24611 R35 6.87281 0.04780 0.08791 0.00000 0.08770 6.96051 R36 4.26328 0.04167 0.08816 0.00000 0.08938 4.35265 R37 6.76788 0.05279 0.09035 0.00000 0.09002 6.85790 R38 4.30584 0.03568 0.06691 0.00000 0.06693 4.37277 R39 6.94842 0.05732 0.09556 0.00000 0.09538 7.04380 R40 4.41517 0.04780 0.08342 0.00000 0.08427 4.49944 R41 6.80355 0.04180 0.08101 0.00000 0.08053 6.88408 R42 4.39352 0.04715 0.08051 0.00000 0.08131 4.47483 R43 6.90084 0.05804 0.09474 0.00000 0.09475 6.99559 R44 6.80263 0.04243 0.08253 0.00000 0.08204 6.88468 R45 6.87814 0.04192 0.08081 0.00000 0.08033 6.95847 R46 6.90580 0.04018 0.08284 0.00000 0.08238 6.98818 R47 4.35183 0.04116 0.08420 0.00000 0.08478 4.43661 R48 4.20416 0.03404 0.05345 0.00000 0.05330 4.25747 R49 4.18300 0.03467 0.05041 0.00000 0.05013 4.23313 R50 6.77539 0.04265 0.08107 0.00000 0.08072 6.85611 R51 4.41460 0.04195 0.08202 0.00000 0.08244 4.49705 R52 6.85460 0.05439 0.08560 0.00000 0.08520 6.93980 R53 6.84999 0.05185 0.08233 0.00000 0.08189 6.93188 R54 6.50172 0.05403 0.07176 0.00000 0.07112 6.57284 R55 6.75604 0.05233 0.08387 0.00000 0.08363 6.83968 R56 4.14759 0.03555 0.04628 0.00000 0.04613 4.19372 R57 6.79725 0.05470 0.07592 0.00000 0.07547 6.87272 R58 4.23079 0.04653 0.06070 0.00000 0.06179 4.29258 R59 4.29854 0.03792 0.05223 0.00000 0.05280 4.35134 R60 6.99929 0.04612 0.08013 0.00000 0.07989 7.07919 R61 4.55014 0.03748 0.10131 0.00000 0.10226 4.65239 R62 6.88781 0.03155 0.08108 0.00000 0.08031 6.96811 R63 4.24165 0.04396 0.07189 0.00000 0.07270 4.31435 R64 4.24877 0.04124 0.06234 0.00000 0.06320 4.31197 R65 4.26217 0.04468 0.06303 0.00000 0.06360 4.32577 R66 6.63553 0.05149 0.07983 0.00000 0.07968 6.71520 R67 4.37542 0.04348 0.06138 0.00000 0.06190 4.43732 R68 6.76508 0.04481 0.08920 0.00000 0.08905 6.85413 R69 6.78685 0.04337 0.08381 0.00000 0.08348 6.87033 R70 4.41300 0.04045 0.08234 0.00000 0.08293 4.49594 R71 6.89572 0.04932 0.08868 0.00000 0.08849 6.98422 R72 6.77744 0.05187 0.08064 0.00000 0.08044 6.85788 R73 4.18926 0.03561 0.05235 0.00000 0.05248 4.24174 R74 6.81716 0.05479 0.06755 0.00000 0.06742 6.88458 R75 6.76633 0.05149 0.07753 0.00000 0.07753 6.84385 R76 4.24021 0.04439 0.06042 0.00000 0.06103 4.30124 R77 6.90239 0.04662 0.08696 0.00000 0.08680 6.98919 R78 6.76036 0.05188 0.08367 0.00000 0.08328 6.84364 R79 4.29020 0.04993 0.06644 0.00000 0.06690 4.35709 R80 6.72882 0.05313 0.08237 0.00000 0.08224 6.81106 R81 4.22030 0.04193 0.08325 0.00000 0.08399 4.30428 R82 4.53488 0.03582 0.09956 0.00000 0.10055 4.63543 R83 6.79241 0.05019 0.08285 0.00000 0.08269 6.87510 R84 4.26653 0.04180 0.05968 0.00000 0.06031 4.32683 R85 6.82914 0.04359 0.08075 0.00000 0.08052 6.90967 R86 4.55295 0.03538 0.10144 0.00000 0.10234 4.65529 R87 6.85766 0.03222 0.07853 0.00000 0.07780 6.93545 R88 4.27818 0.04195 0.06515 0.00000 0.06576 4.34394 R89 6.77379 0.04498 0.07530 0.00000 0.07518 6.84897 R90 4.22425 0.04661 0.05871 0.00000 0.05942 4.28367 R91 6.68879 0.04975 0.08733 0.00000 0.08735 6.77614 R92 4.32565 0.04491 0.07100 0.00000 0.07161 4.39726 R93 6.79316 0.05006 0.08108 0.00000 0.08094 6.87410 R94 4.53314 0.03795 0.09312 0.00000 0.09404 4.62717 R95 4.26511 0.03931 0.04883 0.00000 0.04940 4.31451 R96 4.36502 0.04528 0.07683 0.00000 0.07779 4.44280 R97 6.73259 0.04295 0.07943 0.00000 0.08043 6.81302 R98 6.75632 0.05296 0.07965 0.00000 0.07920 6.83552 R99 4.30556 0.02289 0.07167 0.00000 0.06492 4.37048 R100 4.02370 0.03590 0.04569 0.00000 0.04504 4.06873 R101 6.94216 0.06417 0.09241 0.00000 0.09177 7.03392 R102 6.87699 0.06255 0.08789 0.00000 0.08732 6.96432 R103 6.84305 0.05673 0.07858 0.00000 0.07788 6.92093 R104 4.19380 0.04498 0.05585 0.00000 0.05747 4.25128 R105 4.32450 0.05076 0.07153 0.00000 0.07244 4.39694 R106 6.89084 0.06319 0.08736 0.00000 0.08892 6.97976 R107 6.13755 0.02074 0.05786 0.00000 0.05761 6.19516 R108 6.39518 0.03926 0.09137 0.00000 0.09102 6.48620 R109 4.25774 0.03972 0.07071 0.00000 0.07297 4.33071 R110 6.83507 0.06769 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0.00087 0.00000 0.00090 -1.55735 D1900 -1.59115 0.00133 0.00069 0.00000 0.00075 -1.59040 D1901 -0.98242 0.00068 0.00117 0.00000 0.00121 -0.98121 D1902 -2.07994 0.00198 -0.00040 0.00000 -0.00026 -2.08020 D1903 -0.61600 0.00154 0.00110 0.00000 0.00112 -0.61488 D1904 3.05616 -0.00659 -0.01324 0.00000 -0.01307 3.04308 D1905 -3.12058 0.00278 0.00165 0.00000 0.00174 -3.11883 D1906 -1.66962 -0.00495 -0.00970 0.00000 -0.00963 -1.67926 D1907 -1.06090 -0.00560 -0.00922 0.00000 -0.00917 -1.07007 D1908 -2.15842 -0.00430 -0.01079 0.00000 -0.01064 -2.16905 D1909 -0.69447 -0.00474 -0.00929 0.00000 -0.00926 -0.70373 D1910 2.97768 -0.01287 -0.02363 0.00000 -0.02345 2.95423 D1911 3.08413 -0.00350 -0.00874 0.00000 -0.00864 3.07550 D1912 -0.47796 -0.00128 -0.00013 0.00000 -0.00015 -0.47812 D1913 0.13076 -0.00193 0.00035 0.00000 0.00031 0.13107 D1914 -0.96675 -0.00062 -0.00122 0.00000 -0.00116 -0.96792 D1915 0.49719 -0.00107 0.00028 0.00000 0.00022 0.49740 D1916 -2.11384 -0.00920 -0.01406 0.00000 -0.01397 -2.12781 D1917 -2.00739 0.00017 0.00083 0.00000 0.00084 -2.00655 D1918 0.30761 0.00701 0.00956 0.00000 0.00957 0.31718 D1919 0.91633 0.00636 0.01003 0.00000 0.01003 0.92637 D1920 -0.18118 0.00767 0.00847 0.00000 0.00856 -0.17262 D1921 1.28276 0.00722 0.00997 0.00000 0.00994 1.29270 D1922 -1.32827 -0.00091 -0.00438 0.00000 -0.00425 -1.33252 D1923 -1.22182 0.00847 0.01052 0.00000 0.01057 -1.21125 D1924 -0.94423 -0.00039 -0.00072 0.00000 -0.00067 -0.94490 D1925 0.37492 -0.00072 0.00049 0.00000 0.00039 0.37531 D1926 -0.57470 0.00124 0.00152 0.00000 0.00151 -0.57319 D1927 0.01725 0.00036 0.00040 0.00000 0.00040 0.01765 D1928 1.56690 -0.00151 -0.00174 0.00000 -0.00176 1.56514 D1929 1.69108 0.00625 0.01529 0.00000 0.01515 1.70623 D1930 -0.44662 0.00294 -0.00002 0.00000 0.00011 -0.44651 D1931 0.87253 0.00261 0.00119 0.00000 0.00117 0.87371 D1932 -0.07708 0.00457 0.00222 0.00000 0.00229 -0.07479 D1933 0.51486 0.00369 0.00110 0.00000 0.00119 0.51605 D1934 2.06452 0.00182 -0.00104 0.00000 -0.00098 2.06354 D1935 2.18870 0.00958 0.01599 0.00000 0.01593 2.20463 D1936 -1.25872 -0.00735 -0.01046 0.00000 -0.01038 -1.26910 D1937 0.06043 -0.00768 -0.00925 0.00000 -0.00932 0.05111 D1938 -0.88919 -0.00572 -0.00822 0.00000 -0.00820 -0.89739 D1939 -0.29724 -0.00659 -0.00934 0.00000 -0.00931 -0.30655 D1940 1.25241 -0.00846 -0.01148 0.00000 -0.01147 1.24094 D1941 1.37659 -0.00070 0.00555 0.00000 0.00544 1.38203 D1942 0.62722 -0.00138 -0.00101 0.00000 -0.00101 0.62622 D1943 1.94638 -0.00171 0.00020 0.00000 0.00005 1.94643 D1944 0.99676 0.00025 0.00123 0.00000 0.00117 0.99793 D1945 1.58871 -0.00062 0.00011 0.00000 0.00007 1.58877 D1946 3.13836 -0.00249 -0.00203 0.00000 -0.00210 3.13626 D1947 -3.02065 0.00527 0.01500 0.00000 0.01481 -3.00583 D1948 0.69738 0.00434 0.01066 0.00000 0.01061 0.70800 D1949 2.01654 0.00401 0.01187 0.00000 0.01167 2.02821 D1950 1.06692 0.00597 0.01290 0.00000 0.01279 1.07971 D1951 1.65887 0.00509 0.01178 0.00000 0.01169 1.67055 D1952 -3.07467 0.00322 0.00964 0.00000 0.00952 -3.06515 D1953 -2.95049 0.01099 0.02667 0.00000 0.02643 -2.92405 D1954 1.12332 -0.00019 0.01896 0.00000 0.01969 1.14300 D1955 1.71689 0.00604 0.01141 0.00000 0.01198 1.72887 D1956 1.05949 -0.00550 0.00961 0.00000 0.01002 1.06951 D1957 1.65306 0.00073 0.00205 0.00000 0.00232 1.65538 D1958 -0.10725 -0.00389 0.00970 0.00000 0.01051 -0.09674 D1959 0.48632 0.00234 0.00214 0.00000 0.00281 0.48913 D1960 -0.85798 -0.00519 0.00569 0.00000 0.00606 -0.85192 D1961 -0.26441 0.00103 -0.00187 0.00000 -0.00164 -0.26606 D1962 -0.55449 -0.00549 0.00866 0.00000 0.00898 -0.54550 D1963 0.03908 0.00074 0.00110 0.00000 0.00128 0.04036 D1964 -1.50148 -0.00412 0.00793 0.00000 0.00817 -1.49331 D1965 -0.90791 0.00211 0.00037 0.00000 0.00047 -0.90745 D1966 -1.05372 -0.00527 -0.00781 0.00000 -0.00781 -1.06153 D1967 -1.64404 -0.00399 -0.00667 0.00000 -0.00679 -1.65083 D1968 -0.64987 -0.00355 -0.00582 0.00000 -0.00585 -0.65572 D1969 0.65932 -0.00533 -0.00847 0.00000 -0.00857 0.65075 D1970 1.11425 0.00186 -0.00159 0.00000 -0.00175 1.11250 D1971 0.19488 -0.00174 0.00104 0.00000 0.00142 0.19630 D1972 -0.39545 -0.00046 0.00218 0.00000 0.00245 -0.39300 D1973 0.59873 -0.00002 0.00303 0.00000 0.00338 0.60211 D1974 1.90792 -0.00180 0.00038 0.00000 0.00066 1.90858 D1975 2.36284 0.00539 0.00726 0.00000 0.00749 2.37033 D1976 -1.02977 -0.00022 -0.00149 0.00000 -0.00139 -1.03115 D1977 -1.62009 0.00106 -0.00035 0.00000 -0.00036 -1.62045 D1978 -0.62591 0.00150 0.00050 0.00000 0.00057 -0.62534 D1979 0.68328 -0.00029 -0.00215 0.00000 -0.00215 0.68113 D1980 1.13820 0.00690 0.00474 0.00000 0.00468 1.14288 D1981 0.84026 0.00192 -0.00452 0.00000 -0.00600 0.83426 D1982 0.24993 0.00320 -0.00338 0.00000 -0.00498 0.24496 D1983 1.24411 0.00364 -0.00253 0.00000 -0.00404 1.24007 D1984 2.55330 0.00185 -0.00518 0.00000 -0.00676 2.54654 D1985 3.00823 0.00904 0.00170 0.00000 0.00006 3.00829 D1986 0.54489 -0.00068 -0.00252 0.00000 -0.00243 0.54246 D1987 -0.04544 0.00060 -0.00138 0.00000 -0.00141 -0.04684 D1988 0.94874 0.00105 -0.00053 0.00000 -0.00047 0.94827 D1989 2.25793 -0.00074 -0.00318 0.00000 -0.00319 2.25474 D1990 2.71286 0.00645 0.00371 0.00000 0.00363 2.71649 D1991 3.11343 0.00372 -0.01315 0.00000 -0.01602 3.09741 D1992 -1.98794 0.00654 -0.00391 0.00000 -0.00721 -1.99515 D1993 3.08156 -0.00009 -0.00113 0.00000 -0.00123 3.08033 D1994 1.93164 -0.00241 -0.00599 0.00000 -0.00605 1.92558 D1995 -2.04974 0.00341 0.00458 0.00000 0.00449 -2.04525 D1996 0.66577 0.00207 0.00474 0.00000 0.00473 0.67051 D1997 -3.08768 0.00970 0.00680 0.00000 0.00705 -3.08063 D1998 2.60035 0.00024 0.00558 0.00000 0.00584 2.60619 D1999 1.33104 0.00260 0.00538 0.00000 0.00541 1.33645 D2000 1.62468 0.00081 0.00499 0.00000 0.00500 1.62968 D2001 -0.04408 -0.00080 0.00055 0.00000 0.00049 -0.04359 D2002 2.48565 0.00683 0.00262 0.00000 0.00280 2.48845 D2003 1.89049 -0.00263 0.00140 0.00000 0.00160 1.89209 D2004 0.62118 -0.00027 0.00119 0.00000 0.00117 0.62235 D2005 0.91482 -0.00206 0.00081 0.00000 0.00076 0.91558 D2006 -2.56603 -0.00281 -0.00532 0.00000 -0.00558 -2.57160 D2007 -0.03630 0.00482 -0.00325 0.00000 -0.00326 -0.03956 D2008 -0.63145 -0.00464 -0.00447 0.00000 -0.00447 -0.63592 D2009 -1.90076 -0.00228 -0.00468 0.00000 -0.00490 -1.90566 D2010 -1.60712 -0.00407 -0.00507 0.00000 -0.00531 -1.61243 D2011 -1.89009 0.00132 0.00043 0.00000 0.00020 -1.88989 D2012 0.63964 0.00895 0.00249 0.00000 0.00251 0.64215 D2013 0.04448 -0.00050 0.00127 0.00000 0.00130 0.04579 D2014 -1.22483 0.00185 0.00107 0.00000 0.00087 -1.22395 D2015 -0.93119 0.00007 0.00068 0.00000 0.00047 -0.93072 D2016 -0.77884 -0.00189 -0.00274 0.00000 -0.00286 -0.78170 D2017 1.75089 0.00575 -0.00067 0.00000 -0.00055 1.75035 D2018 1.15574 -0.00371 -0.00189 0.00000 -0.00175 1.15399 D2019 -0.11357 -0.00136 -0.00210 0.00000 -0.00218 -0.11576 D2020 0.18007 -0.00314 -0.00248 0.00000 -0.00259 0.17748 D2021 -1.08095 0.00032 0.00200 0.00000 0.00177 -1.07917 D2022 1.44878 0.00796 0.00407 0.00000 0.00409 1.45287 D2023 0.85363 -0.00150 0.00285 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-0.00570 0.00000 -0.00567 -2.58540 D2906 -1.75504 -0.00320 -0.00558 0.00000 -0.00562 -1.76066 D2907 -0.76136 -0.00368 -0.00584 0.00000 -0.00585 -0.76721 D2908 -1.95991 -0.00124 -0.00252 0.00000 -0.00254 -1.96245 D2909 -0.00172 -0.00154 0.00075 0.00000 0.00070 -0.00102 D2910 -0.43101 0.00086 -0.00044 0.00000 -0.00039 -0.43140 D2911 -1.54156 0.00172 -0.00089 0.00000 -0.00082 -1.54239 D2912 0.89370 0.00032 -0.00151 0.00000 -0.00158 0.89212 D2913 0.22395 0.00109 0.00117 0.00000 0.00116 0.22511 D2914 -0.01327 0.00058 -0.00074 0.00000 -0.00073 -0.01400 D2915 -1.61133 -0.00439 -0.00940 0.00000 -0.00941 -1.62074 D2916 0.23506 0.00378 0.00656 0.00000 0.00659 0.24165 D2917 -0.87549 0.00464 0.00611 0.00000 0.00615 -0.86934 D2918 1.55977 0.00324 0.00548 0.00000 0.00539 1.56516 D2919 0.89002 0.00401 0.00816 0.00000 0.00813 0.89815 D2920 0.65280 0.00350 0.00626 0.00000 0.00624 0.65904 D2921 -0.94526 -0.00147 -0.00240 0.00000 -0.00244 -0.94770 D2922 1.71388 -0.01256 -0.01643 0.00000 -0.01598 1.69790 Item Value Threshold Converged? Maximum Force 0.070159 0.000450 NO RMS Force 0.010457 0.000300 NO Maximum Displacement 0.186824 0.001800 NO RMS Displacement 0.015133 0.001200 NO Predicted change in Energy=-5.988542D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.153912 2.717576 -2.385953 2 34 0 -1.846667 2.871232 -2.463746 3 48 0 -1.339806 4.211103 -0.674685 4 48 0 -1.154139 0.713125 -1.974062 5 34 0 -5.121751 4.338423 -0.787386 6 34 0 -5.043832 0.613253 -2.085832 7 48 0 -4.216554 3.341646 1.245866 8 48 0 -4.161150 -0.082375 0.022002 9 34 0 -1.983656 3.535978 1.404527 10 34 0 -1.847761 -0.032373 0.036116 11 48 0 -1.139208 1.360207 1.659222 12 34 0 -5.141928 1.283556 1.707665 13 48 0 -4.102940 0.584538 3.602858 14 34 0 -5.006738 -2.267634 0.363965 15 34 0 -1.811289 0.631143 3.822531 16 48 0 -1.085382 -2.100996 0.433009 17 48 0 -1.016854 -1.512633 3.936825 18 34 0 -1.794962 -3.057021 2.456917 19 34 0 -4.909752 -1.638602 4.286853 20 48 0 -4.063524 -2.883186 2.349862 21 48 0 -3.981236 -3.541571 -1.227267 22 34 0 -1.697318 -3.703241 -1.215835 23 48 0 -0.999336 -2.775456 -3.199799 24 34 0 -4.836343 -3.039818 -3.482425 25 48 0 -3.977042 -0.750533 -3.610459 26 34 0 -1.702664 -0.707397 -3.805555 27 48 0 1.410112 2.845551 -2.398845 28 34 0 3.750319 3.039302 -2.513907 29 48 0 4.244354 4.340445 -0.746421 30 48 0 4.413199 0.869488 -1.997860 31 34 0 0.969522 4.256575 -0.620156 32 34 0 1.130741 0.737717 -2.060110 33 48 0 1.610149 3.454404 1.267761 34 48 0 1.794633 0.061005 -0.015506 35 34 0 4.054274 3.601868 1.414671 36 34 0 4.096525 0.128986 0.043418 37 48 0 4.787979 1.546769 1.566146 38 34 0 1.079953 1.366345 1.674392 39 48 0 1.859388 0.661205 3.594877 40 34 0 1.158872 -2.059774 0.432579 41 34 0 4.252095 0.790994 3.724180 42 48 0 4.811620 -1.899663 0.335107 43 48 0 4.942976 -1.340878 3.761043 44 34 0 4.271990 -2.870428 2.304321 45 34 0 1.275451 -1.549538 4.182016 46 48 0 1.922004 -2.860391 2.343926 47 48 0 1.875689 -3.442534 -1.163364 48 34 0 4.223168 -3.503568 -1.290993 49 48 0 4.831192 -2.549411 -3.250525 50 34 0 1.321229 -2.819626 -3.366030 51 48 0 1.847081 -0.560340 -3.672477 52 34 0 4.159163 -0.521078 -3.881629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0084758 0.0059172 0.0059012 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10356.1299904001 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32644 LenP2D= 70554. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -1488.82992794 A.U. after 19 cycles Convg = 0.5983D-08 -V/T = 2.2945 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32644 LenP2D= 70554. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.022053811 -0.057313557 -0.051473263 2 34 -0.062677533 -0.107884165 0.048331281 3 48 0.042974634 -0.076116252 -0.051638417 4 48 -0.033359387 -0.019210561 -0.045934617 5 34 0.021510289 -0.055553340 -0.026903016 6 34 -0.002547357 -0.001140099 -0.105651857 7 48 0.035301673 -0.040970380 -0.073339012 8 48 0.004134775 -0.006175210 -0.036312161 9 34 0.122195121 0.012269053 0.071369030 10 34 0.000383249 -0.006781209 -0.019367022 11 48 0.050734839 0.004380556 -0.069658268 12 34 -0.001339045 -0.007419946 -0.117215544 13 48 0.044678250 0.048441899 -0.039523842 14 34 0.000390197 -0.002902203 -0.118407135 15 34 0.113308513 -0.008774923 0.050078804 16 48 -0.028793291 0.040354283 -0.058257625 17 48 0.038617972 0.056339723 -0.034365699 18 34 -0.069653494 0.106657821 0.048789210 19 34 0.030598463 0.051650215 -0.030241141 20 48 0.026721365 0.057533765 -0.057236065 21 48 -0.063630555 0.010704342 -0.050589684 22 34 -0.048128751 0.103990362 0.057293693 23 48 -0.072076789 0.016743550 -0.036485774 24 34 -0.057501435 0.003296505 -0.033114943 25 48 -0.051210137 -0.012501102 -0.055748006 26 34 -0.044821697 -0.116892181 0.056715199 27 48 0.008321691 -0.151416446 -0.035837892 28 34 -0.076422390 -0.104445896 0.054339471 29 48 0.055525512 -0.069494098 0.030812019 30 48 -0.045655854 -0.064012390 0.059993921 31 34 0.028403821 -0.168564952 0.030939194 32 34 -0.013604712 0.047513921 -0.000102664 33 48 0.140310451 0.013927337 0.040617133 34 48 -0.004205209 -0.001981606 -0.000951672 35 34 0.150139643 -0.052375660 0.015999554 36 34 0.008158524 -0.003604712 0.010343743 37 48 0.034265909 0.045466194 0.112000746 38 34 -0.012378884 0.011057074 0.017176257 39 48 0.093499281 0.072933432 0.009700251 40 34 -0.000103354 -0.012631843 0.011547411 41 34 0.125942376 -0.014647224 0.031797254 42 48 -0.067746718 0.041731863 0.094390439 43 48 0.052895688 0.072254925 0.065402233 44 34 -0.079330612 0.133024952 0.028162636 45 34 0.057447324 0.091091057 0.057716838 46 48 0.003915512 0.115855217 -0.011971748 47 48 -0.085782076 0.052360442 -0.024477952 48 34 -0.045269764 0.107475715 0.050667594 49 48 -0.086187882 0.019244425 0.049941321 50 34 -0.108091184 0.006937512 0.045949560 51 48 -0.108089634 -0.050820070 -0.029473860 52 34 -0.043821141 -0.129606117 0.064204088 ------------------------------------------------------------------- Cartesian Forces: Max 0.168564952 RMS 0.062121777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067543279 RMS 0.009114263 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99910. Iteration 1 RMS(Cart)= 0.01512533 RMS(Int)= 0.00064542 Iteration 2 RMS(Cart)= 0.00009851 RMS(Int)= 0.00036721 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00036711 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37219 0.03736 0.06748 0.00000 0.06769 4.43988 R2 6.83398 0.03666 0.07897 0.00000 0.07854 6.91252 R3 6.86210 0.03912 0.08336 0.00000 0.08325 6.94536 R4 4.67465 0.02583 0.10645 0.00000 0.10800 4.78265 R5 4.35466 0.03530 0.06817 0.00000 0.06908 4.42374 R6 6.96474 0.02679 0.08596 0.00000 0.08573 7.05047 R7 6.97870 0.03673 0.08776 0.00000 0.08744 7.06614 R8 6.95832 0.04250 0.08576 0.00000 0.08573 7.04405 R9 4.33110 0.03391 0.06360 0.00000 0.06427 4.39537 R10 4.38189 0.03982 0.06934 0.00000 0.06990 4.45179 R11 6.15583 0.02456 0.05238 0.00000 0.05178 6.20761 R12 7.06027 0.04802 0.09325 0.00000 0.09333 7.15360 R13 6.73977 0.03985 0.07658 0.00000 0.07608 6.81585 R14 4.30653 0.04196 0.06105 0.00000 0.06138 4.36791 R15 6.97280 0.05147 0.09085 0.00000 0.09066 7.06346 R16 6.65428 0.04079 0.08592 0.00000 0.08593 6.74021 R17 4.36606 0.03319 0.06638 0.00000 0.06639 4.43245 R18 6.82605 0.05167 0.07883 0.00000 0.07843 6.90448 R19 6.98412 0.04840 0.09453 0.00000 0.09437 7.07849 R20 4.25826 0.02794 0.05094 0.00000 0.05081 4.30907 R21 6.97401 0.04767 0.08710 0.00000 0.08685 7.06086 R22 6.99913 0.04665 0.08480 0.00000 0.08444 7.08357 R23 6.99367 0.04370 0.08440 0.00000 0.08409 7.07776 R24 6.75795 0.03571 0.07859 0.00000 0.07819 6.83614 R25 4.50101 0.03148 0.09179 0.00000 0.09240 4.59342 R26 6.35327 0.04272 0.07033 0.00000 0.06963 6.42289 R27 4.32111 0.03139 0.06111 0.00000 0.06120 4.38230 R28 6.80208 0.04457 0.08087 0.00000 0.08067 6.88276 R29 6.94681 0.04356 0.07585 0.00000 0.07581 7.02262 R30 4.60840 0.03084 0.09890 0.00000 0.10027 4.70867 R31 4.51403 0.03808 0.08562 0.00000 0.08634 4.60037 R32 4.35968 0.03479 0.06897 0.00000 0.06997 4.42964 R33 6.87217 0.03323 0.09084 0.00000 0.09086 6.96303 R34 4.24611 0.04068 0.05783 0.00000 0.05818 4.30429 R35 6.96051 0.04038 0.08762 0.00000 0.08738 7.04789 R36 4.35265 0.03410 0.08929 0.00000 0.09049 4.44314 R37 6.85790 0.04481 0.08993 0.00000 0.08954 6.94744 R38 4.37277 0.02977 0.06687 0.00000 0.06687 4.43964 R39 7.04380 0.04911 0.09530 0.00000 0.09509 7.13889 R40 4.49944 0.04052 0.08419 0.00000 0.08502 4.58445 R41 6.88408 0.03461 0.08046 0.00000 0.07996 6.96404 R42 4.47483 0.04030 0.08123 0.00000 0.08201 4.55684 R43 6.99559 0.04993 0.09467 0.00000 0.09466 7.09025 R44 6.88468 0.03516 0.08197 0.00000 0.08147 6.96614 R45 6.95847 0.03479 0.08026 0.00000 0.07979 7.03826 R46 6.98818 0.03300 0.08231 0.00000 0.08185 7.07003 R47 4.43661 0.03443 0.08470 0.00000 0.08526 4.52187 R48 4.25747 0.02954 0.05325 0.00000 0.05309 4.31056 R49 4.23313 0.03067 0.05009 0.00000 0.04981 4.28294 R50 6.85611 0.03551 0.08065 0.00000 0.08031 6.93642 R51 4.49705 0.03498 0.08237 0.00000 0.08280 4.57985 R52 6.93980 0.04728 0.08513 0.00000 0.08474 7.02455 R53 6.93188 0.04482 0.08182 0.00000 0.08137 7.01326 R54 6.57284 0.04818 0.07106 0.00000 0.07045 6.64329 R55 6.83968 0.04554 0.08356 0.00000 0.08333 6.92301 R56 4.19372 0.03201 0.04609 0.00000 0.04594 4.23966 R57 6.87272 0.04884 0.07540 0.00000 0.07493 6.94765 R58 4.29258 0.04149 0.06173 0.00000 0.06281 4.35539 R59 4.35134 0.03409 0.05275 0.00000 0.05334 4.40468 R60 7.07919 0.03952 0.07982 0.00000 0.07958 7.15877 R61 4.65239 0.02860 0.10216 0.00000 0.10307 4.75546 R62 6.96811 0.02447 0.08023 0.00000 0.07947 7.04758 R63 4.31435 0.03779 0.07263 0.00000 0.07342 4.38777 R64 4.31197 0.03609 0.06315 0.00000 0.06402 4.37599 R65 4.32577 0.03960 0.06354 0.00000 0.06412 4.38989 R66 6.71520 0.04461 0.07961 0.00000 0.07944 6.79465 R67 4.43732 0.03839 0.06184 0.00000 0.06238 4.49969 R68 6.85413 0.03701 0.08897 0.00000 0.08882 6.94294 R69 6.87033 0.03591 0.08340 0.00000 0.08304 6.95337 R70 4.49594 0.03349 0.08286 0.00000 0.08344 4.57938 R71 6.98422 0.04173 0.08841 0.00000 0.08823 7.07245 R72 6.85788 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0.00180 0.00090 0.00000 0.00093 -1.55643 D1900 -1.59040 0.00131 0.00075 0.00000 0.00081 -1.58959 D1901 -0.98121 0.00058 0.00121 0.00000 0.00126 -0.97996 D1902 -2.08020 0.00215 -0.00026 0.00000 -0.00011 -2.08031 D1903 -0.61488 0.00148 0.00112 0.00000 0.00114 -0.61374 D1904 3.04308 -0.00526 -0.01306 0.00000 -0.01288 3.03021 D1905 -3.11883 0.00267 0.00174 0.00000 0.00183 -3.11700 D1906 -1.67926 -0.00398 -0.00962 0.00000 -0.00954 -1.68880 D1907 -1.07007 -0.00471 -0.00916 0.00000 -0.00910 -1.07916 D1908 -2.16905 -0.00314 -0.01063 0.00000 -0.01046 -2.17951 D1909 -0.70373 -0.00381 -0.00925 0.00000 -0.00921 -0.71295 D1910 2.95423 -0.01056 -0.02343 0.00000 -0.02323 2.93100 D1911 3.07550 -0.00262 -0.00863 0.00000 -0.00852 3.06698 D1912 -0.47812 -0.00125 -0.00015 0.00000 -0.00017 -0.47829 D1913 0.13107 -0.00199 0.00031 0.00000 0.00027 0.13135 D1914 -0.96792 -0.00042 -0.00116 0.00000 -0.00109 -0.96901 D1915 0.49740 -0.00109 0.00021 0.00000 0.00016 0.49756 D1916 -2.12781 -0.00783 -0.01396 0.00000 -0.01386 -2.14167 D1917 -2.00655 0.00011 0.00084 0.00000 0.00085 -2.00570 D1918 0.31718 0.00619 0.00956 0.00000 0.00957 0.32675 D1919 0.92637 0.00546 0.01003 0.00000 0.01002 0.93639 D1920 -0.17262 0.00703 0.00856 0.00000 0.00865 -0.16396 D1921 1.29270 0.00636 0.00993 0.00000 0.00990 1.30260 D1922 -1.33252 -0.00038 -0.00424 0.00000 -0.00412 -1.33663 D1923 -1.21125 0.00755 0.01056 0.00000 0.01060 -1.20066 D1924 -0.94490 -0.00038 -0.00067 0.00000 -0.00063 -0.94553 D1925 0.37531 -0.00089 0.00039 0.00000 0.00029 0.37560 D1926 -0.57319 0.00110 0.00150 0.00000 0.00150 -0.57169 D1927 0.01765 0.00029 0.00040 0.00000 0.00040 0.01805 D1928 1.56514 -0.00137 -0.00176 0.00000 -0.00178 1.56335 D1929 1.70623 0.00470 0.01513 0.00000 0.01497 1.72120 D1930 -0.44651 0.00284 0.00011 0.00000 0.00023 -0.44628 D1931 0.87371 0.00233 0.00117 0.00000 0.00114 0.87485 D1932 -0.07479 0.00432 0.00229 0.00000 0.00235 -0.07244 D1933 0.51605 0.00351 0.00118 0.00000 0.00126 0.51731 D1934 2.06354 0.00185 -0.00098 0.00000 -0.00093 2.06261 D1935 2.20463 0.00792 0.01592 0.00000 0.01583 2.22046 D1936 -1.26910 -0.00643 -0.01037 0.00000 -0.01031 -1.27941 D1937 0.05111 -0.00694 -0.00931 0.00000 -0.00939 0.04172 D1938 -0.89739 -0.00496 -0.00820 0.00000 -0.00818 -0.90557 D1939 -0.30655 -0.00576 -0.00930 0.00000 -0.00927 -0.31582 D1940 1.24094 -0.00742 -0.01146 0.00000 -0.01146 1.22948 D1941 1.38203 -0.00135 0.00543 0.00000 0.00529 1.38733 D1942 0.62622 -0.00135 -0.00100 0.00000 -0.00101 0.62521 D1943 1.94643 -0.00186 0.00005 0.00000 -0.00009 1.94633 D1944 0.99793 0.00013 0.00117 0.00000 0.00111 0.99904 D1945 1.58877 -0.00068 0.00007 0.00000 0.00002 1.58879 D1946 3.13626 -0.00234 -0.00210 0.00000 -0.00217 3.13409 D1947 -3.00583 0.00373 0.01480 0.00000 0.01459 -2.99125 D1948 0.70800 0.00331 0.01060 0.00000 0.01054 0.71854 D1949 2.02821 0.00280 0.01166 0.00000 0.01146 2.03967 D1950 1.07971 0.00478 0.01278 0.00000 0.01267 1.09238 D1951 1.67055 0.00398 0.01167 0.00000 0.01157 1.68212 D1952 -3.06515 0.00232 0.00951 0.00000 0.00939 -3.05576 D1953 -2.92405 0.00839 0.02641 0.00000 0.02614 -2.89791 D1954 1.14300 -0.00196 0.01967 0.00000 0.02030 1.16330 D1955 1.72887 0.00473 0.01197 0.00000 0.01246 1.74133 D1956 1.06951 -0.00622 0.01001 0.00000 0.01041 1.07992 D1957 1.65538 0.00047 0.00232 0.00000 0.00257 1.65795 D1958 -0.09674 -0.00461 0.01050 0.00000 0.01132 -0.08542 D1959 0.48913 0.00208 0.00280 0.00000 0.00348 0.49261 D1960 -0.85192 -0.00534 0.00605 0.00000 0.00646 -0.84546 D1961 -0.26606 0.00136 -0.00164 0.00000 -0.00138 -0.26743 D1962 -0.54550 -0.00602 0.00898 0.00000 0.00931 -0.53619 D1963 0.04036 0.00067 0.00128 0.00000 0.00148 0.04184 D1964 -1.49331 -0.00447 0.00816 0.00000 0.00845 -1.48486 D1965 -0.90745 0.00222 0.00047 0.00000 0.00061 -0.90683 D1966 -1.06153 -0.00441 -0.00780 0.00000 -0.00776 -1.06929 D1967 -1.65083 -0.00331 -0.00678 0.00000 -0.00685 -1.65769 D1968 -0.65572 -0.00282 -0.00585 0.00000 -0.00582 -0.66154 D1969 0.65075 -0.00432 -0.00856 0.00000 -0.00858 0.64217 D1970 1.11250 0.00211 -0.00175 0.00000 -0.00184 1.11066 D1971 0.19630 -0.00189 0.00142 0.00000 0.00181 0.19811 D1972 -0.39300 -0.00079 0.00245 0.00000 0.00271 -0.39029 D1973 0.60211 -0.00030 0.00338 0.00000 0.00374 0.60586 D1974 1.90858 -0.00180 0.00066 0.00000 0.00099 1.90957 D1975 2.37033 0.00463 0.00748 0.00000 0.00773 2.37806 D1976 -1.03115 -0.00001 -0.00138 0.00000 -0.00126 -1.03242 D1977 -1.62045 0.00109 -0.00036 0.00000 -0.00036 -1.62081 D1978 -0.62534 0.00158 0.00057 0.00000 0.00067 -0.62467 D1979 0.68113 0.00008 -0.00214 0.00000 -0.00209 0.67904 D1980 1.14288 0.00652 0.00467 0.00000 0.00466 1.14753 D1981 0.83426 0.00294 -0.00599 0.00000 -0.00724 0.82702 D1982 0.24496 0.00404 -0.00497 0.00000 -0.00634 0.23862 D1983 1.24007 0.00453 -0.00404 0.00000 -0.00531 1.23476 D1984 2.54654 0.00303 -0.00675 0.00000 -0.00806 2.53848 D1985 3.00829 0.00946 0.00006 0.00000 -0.00132 3.00697 D1986 0.54246 -0.00049 -0.00243 0.00000 -0.00234 0.54011 D1987 -0.04684 0.00060 -0.00141 0.00000 -0.00144 -0.04829 D1988 0.94827 0.00109 -0.00047 0.00000 -0.00041 0.94786 D1989 2.25474 -0.00040 -0.00319 0.00000 -0.00317 2.25157 D1990 2.71649 0.00603 0.00363 0.00000 0.00357 2.72006 D1991 3.09741 0.00668 -0.01601 0.00000 -0.01837 3.07905 D1992 -1.99515 0.00826 -0.00720 0.00000 -0.01009 -2.00524 D1993 3.08033 0.00002 -0.00123 0.00000 -0.00134 3.07899 D1994 1.92558 -0.00178 -0.00605 0.00000 -0.00611 1.91947 D1995 -2.04525 0.00302 0.00448 0.00000 0.00439 -2.04086 D1996 0.67051 0.00158 0.00473 0.00000 0.00473 0.67524 D1997 -3.08063 0.00909 0.00704 0.00000 0.00725 -3.07338 D1998 2.60619 -0.00021 0.00584 0.00000 0.00608 2.61227 D1999 1.33645 0.00210 0.00540 0.00000 0.00543 1.34188 D2000 1.62968 0.00037 0.00500 0.00000 0.00500 1.63468 D2001 -0.04359 -0.00090 0.00049 0.00000 0.00042 -0.04317 D2002 2.48845 0.00661 0.00280 0.00000 0.00295 2.49139 D2003 1.89209 -0.00269 0.00159 0.00000 0.00177 1.89386 D2004 0.62235 -0.00039 0.00116 0.00000 0.00112 0.62347 D2005 0.91558 -0.00212 0.00076 0.00000 0.00069 0.91627 D2006 -2.57160 -0.00221 -0.00557 0.00000 -0.00581 -2.57741 D2007 -0.03956 0.00530 -0.00326 0.00000 -0.00328 -0.04284 D2008 -0.63592 -0.00400 -0.00447 0.00000 -0.00445 -0.64037 D2009 -1.90566 -0.00170 -0.00490 0.00000 -0.00510 -1.91076 D2010 -1.61243 -0.00342 -0.00530 0.00000 -0.00553 -1.61796 D2011 -1.88989 0.00130 0.00020 0.00000 -0.00001 -1.88991 D2012 0.64215 0.00881 0.00251 0.00000 0.00251 0.64466 D2013 0.04579 -0.00049 0.00130 0.00000 0.00134 0.04713 D2014 -1.22395 0.00181 0.00087 0.00000 0.00069 -1.22326 D2015 -0.93072 0.00009 0.00047 0.00000 0.00026 -0.93046 D2016 -0.78170 -0.00165 -0.00286 0.00000 -0.00298 -0.78468 D2017 1.75035 0.00586 -0.00055 0.00000 -0.00046 1.74989 D2018 1.15399 -0.00345 -0.00175 0.00000 -0.00163 1.15236 D2019 -0.11576 -0.00114 -0.00218 0.00000 -0.00228 -0.11803 D2020 0.17748 -0.00287 -0.00259 0.00000 -0.00271 0.17477 D2021 -1.07917 0.00010 0.00177 0.00000 0.00154 -1.07763 D2022 1.45287 0.00761 0.00408 0.00000 0.00407 1.45694 D2023 0.85651 -0.00169 0.00288 0.00000 0.00289 0.85941 D2024 -0.41323 0.00062 0.00245 0.00000 0.00225 -0.41098 D2025 -0.12000 -0.00111 0.00204 0.00000 0.00182 -0.11818 D2026 -0.63605 -0.00154 -0.00103 0.00000 -0.00097 -0.63702 D2027 0.32425 -0.00128 -0.00033 0.00000 -0.00029 0.32397 D2028 -3.11286 -0.00129 0.00093 0.00000 0.00099 -3.11187 D2029 -2.52397 -0.00008 -0.00148 0.00000 -0.00137 -2.52535 D2030 -1.25446 -0.00239 0.00009 0.00000 0.00017 -1.25430 D2031 -1.53847 -0.00128 0.00066 0.00000 0.00075 -1.53772 D2032 0.88603 -0.00035 -0.00057 0.00000 -0.00049 0.88554 D2033 2.78818 -0.00301 -0.00141 0.00000 -0.00133 2.78686 D2034 1.52288 -0.00184 -0.00122 0.00000 -0.00116 1.52172 D2035 0.04943 0.00002 0.00112 0.00000 0.00121 0.05064 D2036 1.00973 0.00028 0.00182 0.00000 0.00190 1.01162 D2037 -2.42738 0.00028 0.00308 0.00000 0.00317 -2.42421 D2038 -1.83850 0.00148 0.00067 0.00000 0.00081 -1.83769 D2039 -0.56899 -0.00083 0.00224 0.00000 0.00235 -0.56664 D2040 -0.85299 0.00028 0.00281 0.00000 0.00293 -0.85006 D2041 1.57150 0.00121 0.00158 0.00000 0.00170 1.57320 D2042 -2.80953 -0.00144 0.00074 0.00000 0.00086 -2.80867 D2043 2.20836 -0.00028 0.00093 0.00000 0.00102 2.20938 D2044 2.49922 0.00239 0.00160 0.00000 0.00142 2.50064 D2045 -2.82366 0.00265 0.00230 0.00000 0.00211 -2.82155 D2046 0.02241 0.00265 0.00356 0.00000 0.00338 0.02580 D2047 0.61130 0.00385 0.00115 0.00000 0.00102 0.61232 D2048 1.88081 0.00154 0.00273 0.00000 0.00256 1.88337 D2049 1.59680 0.00265 0.00329 0.00000 0.00314 1.59994 D2050 -2.26188 0.00358 0.00207 0.00000 0.00191 -2.25998 D2051 -0.35973 0.00093 0.00123 0.00000 0.00107 -0.35866 D2052 -1.62503 0.00209 0.00142 0.00000 0.00123 -1.62380 D2053 1.84799 -0.00222 -0.00085 0.00000 -0.00109 1.84689 D2054 2.80829 -0.00196 -0.00015 0.00000 -0.00041 2.80788 D2055 -0.62883 -0.00196 0.00111 0.00000 0.00087 -0.62796 D2056 -0.03994 -0.00076 -0.00130 0.00000 -0.00149 -0.04143 D2057 1.22957 -0.00307 0.00028 0.00000 0.00005 1.22962 D2058 0.94557 -0.00196 0.00084 0.00000 0.00063 0.94619 D2059 -2.91312 -0.00103 -0.00038 0.00000 -0.00061 -2.91373 D2060 -1.01097 -0.00368 -0.00122 0.00000 -0.00145 -1.01242 D2061 -2.27627 -0.00252 -0.00103 0.00000 -0.00128 -2.27755 D2062 0.75030 0.00151 0.00290 0.00000 0.00239 0.75269 D2063 1.71060 0.00177 0.00360 0.00000 0.00307 1.71368 D2064 -1.72651 0.00176 0.00486 0.00000 0.00435 -1.72216 D2065 -1.13762 0.00297 0.00245 0.00000 0.00199 -1.13563 D2066 0.13189 0.00066 0.00403 0.00000 0.00353 0.13541 D2067 -0.15212 0.00177 0.00459 0.00000 0.00411 -0.14801 D2068 2.27238 0.00270 0.00336 0.00000 0.00287 2.27525 D2069 -2.10865 0.00004 0.00252 0.00000 0.00204 -2.10662 D2070 2.90923 0.00121 0.00272 0.00000 0.00220 2.91143 D2071 -0.62903 -0.00158 -0.00184 0.00000 -0.00178 -0.63081 D2072 -2.55487 -0.00018 -0.00168 0.00000 -0.00156 -2.55644 D2073 3.11555 -0.00460 -0.00420 0.00000 -0.00409 3.11146 D2074 -1.29739 -0.00477 -0.00548 0.00000 -0.00536 -1.30275 D2075 0.05631 0.00002 0.00039 0.00000 0.00049 0.05680 D2076 -1.86953 0.00143 0.00054 0.00000 0.00070 -1.86883 D2077 -2.48230 -0.00299 -0.00197 0.00000 -0.00183 -2.48412 D2078 -0.61206 -0.00316 -0.00326 0.00000 -0.00309 -0.61515 D2079 2.50784 0.00245 0.00107 0.00000 0.00091 2.50875 D2080 0.58200 0.00386 0.00123 0.00000 0.00113 0.58312 D2081 -0.03077 -0.00056 -0.00129 0.00000 -0.00140 -0.03217 D2082 1.83947 -0.00073 -0.00257 0.00000 -0.00266 1.83681 D2083 1.85699 -0.00221 -0.00153 0.00000 -0.00176 1.85523 D2084 -0.06885 -0.00081 -0.00137 0.00000 -0.00155 -0.07040 D2085 -0.68161 -0.00523 -0.00389 0.00000 -0.00408 -0.68569 D2086 1.18863 -0.00540 -0.00517 0.00000 -0.00534 1.18329 D2087 0.75929 0.00138 0.00255 0.00000 0.00211 0.76141 D2088 -1.16655 0.00279 0.00270 0.00000 0.00233 -1.16422 D2089 -1.77931 -0.00164 0.00019 0.00000 -0.00020 -1.77951 D2090 0.09093 -0.00181 -0.00110 0.00000 -0.00146 0.08946 D2091 -0.40125 -0.00326 -0.00456 0.00000 -0.00465 -0.40590 D2092 -1.53623 -0.00275 -0.00571 0.00000 -0.00573 -1.54195 D2093 -2.78622 -0.00152 -0.00296 0.00000 -0.00298 -2.78920 D2094 -0.97736 -0.00333 -0.00463 0.00000 -0.00463 -0.98199 D2095 3.02876 -0.00743 -0.01332 0.00000 -0.01332 3.01545 D2096 0.04620 0.00047 0.00046 0.00000 0.00047 0.04667 D2097 -1.08877 0.00099 -0.00069 0.00000 -0.00061 -1.08938 D2098 -2.33876 0.00221 0.00206 0.00000 0.00214 -2.33662 D2099 -0.52991 0.00040 0.00039 0.00000 0.00049 -0.52941 D2100 -2.80697 -0.00370 -0.00830 0.00000 -0.00820 -2.81516 D2101 2.83683 0.00460 0.00872 0.00000 0.00864 2.84547 D2102 1.70185 0.00511 0.00757 0.00000 0.00757 1.70942 D2103 0.45186 0.00633 0.01032 0.00000 0.01031 0.46217 D2104 2.26072 0.00453 0.00866 0.00000 0.00867 2.26938 D2105 -0.01634 0.00043 -0.00004 0.00000 -0.00002 -0.01637 D2106 2.43797 -0.00216 0.00176 0.00000 0.00174 2.43972 D2107 1.30300 -0.00165 0.00061 0.00000 0.00067 1.30366 D2108 0.05301 -0.00042 0.00336 0.00000 0.00341 0.05642 D2109 1.86187 -0.00223 0.00169 0.00000 0.00176 1.86363 D2110 -0.41519 -0.00633 -0.00700 0.00000 -0.00692 -0.42212 D2111 1.01758 0.00134 0.00882 0.00000 0.00821 1.02579 D2112 -0.11740 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1.81969 D2888 0.62371 0.00143 0.00410 0.00000 0.00404 0.62774 D2889 2.58514 0.00074 0.00733 0.00000 0.00725 2.59238 D2890 -0.62934 -0.00048 -0.00020 0.00000 -0.00020 -0.62954 D2891 0.19541 -0.00100 -0.00015 0.00000 -0.00022 0.19519 D2892 1.18886 -0.00148 -0.00038 0.00000 -0.00042 1.18844 D2893 -0.00638 0.00068 0.00292 0.00000 0.00287 -0.00351 D2894 1.95504 0.00000 0.00615 0.00000 0.00608 1.96112 D2895 -1.89702 0.00034 0.00075 0.00000 0.00077 -1.89625 D2896 -1.07227 -0.00018 0.00080 0.00000 0.00075 -1.07152 D2897 -0.07882 -0.00066 0.00057 0.00000 0.00055 -0.07827 D2898 -1.27406 0.00150 0.00388 0.00000 0.00384 -1.27022 D2899 0.68737 0.00082 0.00711 0.00000 0.00705 0.69441 D2900 -0.96729 0.00036 0.00251 0.00000 0.00249 -0.96480 D2901 -0.14254 -0.00017 0.00256 0.00000 0.00247 -0.14007 D2902 0.85091 -0.00064 0.00233 0.00000 0.00227 0.85318 D2903 -0.34433 0.00151 0.00564 0.00000 0.00556 -0.33877 D2904 1.61710 0.00083 0.00887 0.00000 0.00877 1.62586 D2905 -2.58540 -0.00213 -0.00566 0.00000 -0.00563 -2.59103 D2906 -1.76066 -0.00266 -0.00561 0.00000 -0.00565 -1.76631 D2907 -0.76721 -0.00313 -0.00584 0.00000 -0.00585 -0.77306 D2908 -1.96245 -0.00097 -0.00254 0.00000 -0.00256 -1.96501 D2909 -0.00102 -0.00166 0.00070 0.00000 0.00065 -0.00037 D2910 -0.43140 0.00093 -0.00039 0.00000 -0.00034 -0.43173 D2911 -1.54239 0.00186 -0.00082 0.00000 -0.00075 -1.54314 D2912 0.89212 0.00052 -0.00158 0.00000 -0.00163 0.89049 D2913 0.22511 0.00096 0.00116 0.00000 0.00114 0.22625 D2914 -0.01400 0.00067 -0.00073 0.00000 -0.00072 -0.01472 D2915 -1.62074 -0.00348 -0.00941 0.00000 -0.00942 -1.63016 D2916 0.24165 0.00314 0.00658 0.00000 0.00661 0.24825 D2917 -0.86934 0.00407 0.00614 0.00000 0.00619 -0.86315 D2918 1.56516 0.00272 0.00539 0.00000 0.00531 1.57047 D2919 0.89815 0.00317 0.00813 0.00000 0.00808 0.90623 D2920 0.65904 0.00288 0.00624 0.00000 0.00622 0.66527 D2921 -0.94770 -0.00127 -0.00244 0.00000 -0.00248 -0.95017 D2922 1.69790 -0.01060 -0.01596 0.00000 -0.01552 1.68238 Item Value Threshold Converged? Maximum Force 0.067543 0.000450 NO RMS Force 0.009114 0.000300 NO Maximum Displacement 0.187076 0.001800 NO RMS Displacement 0.015130 0.001200 NO Predicted change in Energy=-5.095392D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.198136 2.607522 -2.573011 2 34 0 -1.855966 2.762308 -2.674789 3 48 0 -1.353348 4.218619 -0.932236 4 48 0 -1.164984 0.602560 -2.036234 5 34 0 -5.196997 4.374350 -1.061095 6 34 0 -5.130111 0.501665 -2.152521 7 48 0 -4.262687 3.457762 1.059191 8 48 0 -4.215681 -0.079235 0.027555 9 34 0 -2.001367 3.678503 1.219719 10 34 0 -1.866866 -0.030072 0.039035 11 48 0 -1.150553 1.474073 1.597121 12 34 0 -5.232861 1.401458 1.657989 13 48 0 -4.150606 0.806872 3.604056 14 34 0 -5.097708 -2.273079 0.500634 15 34 0 -1.833222 0.876395 3.844418 16 48 0 -1.097887 -2.096375 0.564197 17 48 0 -1.031549 -1.292419 4.068108 18 34 0 -1.805775 -2.957206 2.668400 19 34 0 -4.989576 -1.405773 4.460217 20 48 0 -4.117444 -2.769206 2.546165 21 48 0 -4.030583 -3.646035 -1.028611 22 34 0 -1.716465 -3.834600 -1.006894 23 48 0 -1.014196 -2.994758 -3.067991 24 34 0 -4.911149 -3.294125 -3.361256 25 48 0 -4.021938 -0.971228 -3.600688 26 34 0 -1.723592 -0.944066 -3.826306 27 48 0 1.427812 2.727960 -2.595035 28 34 0 3.807584 2.928443 -2.741289 29 48 0 4.294907 4.342996 -1.019513 30 48 0 4.465821 0.756933 -2.072566 31 34 0 0.991089 4.247998 -0.866264 32 34 0 1.152169 0.620126 -2.127484 33 48 0 1.627870 3.563912 1.076043 34 48 0 1.817413 0.058163 -0.017683 35 34 0 4.154237 3.733799 1.226401 36 34 0 4.153985 0.127435 0.044796 37 48 0 4.851902 1.655325 1.487582 38 34 0 1.092899 1.477452 1.615528 39 48 0 1.880082 0.882641 3.592711 40 34 0 1.174209 -2.056548 0.563781 41 34 0 4.318236 1.029280 3.731502 42 48 0 4.866103 -1.902183 0.453369 43 48 0 4.999799 -1.131781 3.871284 44 34 0 4.344849 -2.779536 2.497344 45 34 0 1.294529 -1.317442 4.333246 46 48 0 1.939468 -2.750161 2.533996 47 48 0 1.896216 -3.547613 -0.966792 48 34 0 4.270800 -3.638383 -1.093740 49 48 0 4.875048 -2.768879 -3.128276 50 34 0 1.343189 -3.057360 -3.248649 51 48 0 1.866351 -0.786442 -3.676932 52 34 0 4.206187 -0.762585 -3.912104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0082443 0.0057596 0.0057451 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10218.9931369670 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32524 LenP2D= 69995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -1489.34446446 A.U. after 19 cycles Convg = 0.3398D-08 -V/T = 2.2961 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32524 LenP2D= 69995. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.025895116 -0.046485812 -0.046826539 2 34 -0.054332042 -0.093073050 0.043275074 3 48 0.035604516 -0.063978675 -0.046287711 4 48 -0.034719065 -0.020682566 -0.044005205 5 34 0.014255747 -0.041632305 -0.016882319 6 34 -0.002048811 -0.000954877 -0.088374936 7 48 0.022686049 -0.035849405 -0.069553516 8 48 0.003897802 -0.005754067 -0.035702013 9 34 0.105082565 0.012820531 0.065243529 10 34 0.000755917 -0.006730813 -0.019988441 11 48 0.051056870 0.003593292 -0.069922095 12 34 -0.000647048 -0.010896955 -0.097573623 13 48 0.033324522 0.046505859 -0.037231085 14 34 0.001499836 -0.001824049 -0.100312984 15 34 0.096811698 -0.009648375 0.046746555 16 48 -0.030110984 0.039290795 -0.056585958 17 48 0.032691684 0.046350348 -0.030745977 18 34 -0.060311791 0.092282241 0.039081921 19 34 0.022085609 0.038658820 -0.021006563 20 48 0.029178736 0.046665725 -0.047602545 21 48 -0.056451802 0.002205034 -0.045471074 22 34 -0.039726266 0.089080813 0.052236933 23 48 -0.059490137 0.016077282 -0.030856270 24 34 -0.042756636 0.003343242 -0.023574197 25 48 -0.043699310 -0.004131007 -0.053173109 26 34 -0.034918534 -0.102343618 0.053351307 27 48 0.011901501 -0.137592510 -0.027403056 28 34 -0.067890859 -0.089250127 0.046206231 29 48 0.049167710 -0.054965656 0.023175064 30 48 -0.042568805 -0.058427676 0.049112198 31 34 0.017079168 -0.161255366 0.022315122 32 34 -0.009655946 0.045412446 -0.001803768 33 48 0.130886550 0.023510733 0.051355973 34 48 -0.002993020 -0.002440174 0.000521324 35 34 0.133099191 -0.055323106 0.005184293 36 34 0.004440684 -0.011278091 0.006286013 37 48 0.034073246 0.046594010 0.096866215 38 34 -0.013022653 0.006862554 0.017813673 39 48 0.082770144 0.072091258 0.015174783 40 34 -0.002404987 -0.015853605 0.009126426 41 34 0.109047008 -0.015441818 0.025376151 42 48 -0.069290802 0.041500700 0.081930138 43 48 0.047082358 0.060949972 0.053844989 44 34 -0.069757788 0.120842870 0.018744342 45 34 0.047439483 0.078288351 0.051150012 46 48 0.012431059 0.107841178 -0.001534383 47 48 -0.080596990 0.039771966 -0.022139202 48 34 -0.036875622 0.093837102 0.047501302 49 48 -0.073166589 0.019003943 0.041097295 50 34 -0.092176296 0.009425558 0.038715331 51 48 -0.101029115 -0.041512546 -0.024806529 52 34 -0.033602870 -0.115480377 0.057930904 ------------------------------------------------------------------- Cartesian Forces: Max 0.161255366 RMS 0.055049678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064419550 RMS 0.007937558 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99906. Iteration 1 RMS(Cart)= 0.01512085 RMS(Int)= 0.00058606 Iteration 2 RMS(Cart)= 0.00009801 RMS(Int)= 0.00037021 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00037014 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43988 0.03286 0.06763 0.00000 0.06787 4.50775 R2 6.91252 0.03090 0.07847 0.00000 0.07811 6.99063 R3 6.94536 0.03283 0.08318 0.00000 0.08308 7.02843 R4 4.78265 0.01769 0.10790 0.00000 0.10940 4.89204 R5 4.42374 0.02989 0.06902 0.00000 0.06989 4.49364 R6 7.05047 0.02037 0.08565 0.00000 0.08539 7.13586 R7 7.06614 0.02998 0.08736 0.00000 0.08697 7.15311 R8 7.04405 0.03580 0.08565 0.00000 0.08562 7.12967 R9 4.39537 0.02944 0.06421 0.00000 0.06497 4.46035 R10 4.45179 0.03481 0.06983 0.00000 0.07044 4.52223 R11 6.20761 0.02079 0.05173 0.00000 0.05117 6.25878 R12 7.15360 0.04136 0.09324 0.00000 0.09342 7.24702 R13 6.81585 0.03421 0.07601 0.00000 0.07551 6.89135 R14 4.36791 0.03747 0.06133 0.00000 0.06162 4.42953 R15 7.06346 0.04497 0.09058 0.00000 0.09039 7.15385 R16 6.74021 0.03501 0.08585 0.00000 0.08596 6.82617 R17 4.43245 0.02740 0.06632 0.00000 0.06641 4.49886 R18 6.90448 0.04641 0.07836 0.00000 0.07791 6.98239 R19 7.07849 0.04126 0.09428 0.00000 0.09412 7.17260 R20 4.30907 0.02412 0.05077 0.00000 0.05064 4.35971 R21 7.06086 0.04133 0.08677 0.00000 0.08651 7.14736 R22 7.08357 0.04035 0.08436 0.00000 0.08401 7.16758 R23 7.07776 0.03733 0.08402 0.00000 0.08372 7.16148 R24 6.83614 0.02980 0.07811 0.00000 0.07770 6.91384 R25 4.59342 0.02504 0.09232 0.00000 0.09294 4.68636 R26 6.42289 0.03782 0.06956 0.00000 0.06890 6.49180 R27 4.38230 0.02695 0.06114 0.00000 0.06124 4.44354 R28 6.88276 0.03870 0.08060 0.00000 0.08040 6.96316 R29 7.02262 0.03829 0.07574 0.00000 0.07575 7.09837 R30 4.70867 0.02279 0.10018 0.00000 0.10146 4.81013 R31 4.60037 0.03159 0.08626 0.00000 0.08693 4.68730 R32 4.42964 0.02947 0.06990 0.00000 0.07087 4.50052 R33 6.96303 0.02640 0.09077 0.00000 0.09079 7.05381 R34 4.30429 0.03679 0.05812 0.00000 0.05849 4.36278 R35 7.04789 0.03390 0.08729 0.00000 0.08702 7.13491 R36 4.44314 0.02742 0.09040 0.00000 0.09156 4.53471 R37 6.94744 0.03788 0.08946 0.00000 0.08901 7.03645 R38 4.43964 0.02457 0.06681 0.00000 0.06679 4.50644 R39 7.13889 0.04185 0.09500 0.00000 0.09477 7.23366 R40 4.58445 0.03392 0.08494 0.00000 0.08575 4.67021 R41 6.96404 0.02841 0.07989 0.00000 0.07939 7.04343 R42 4.55684 0.03409 0.08193 0.00000 0.08269 4.63953 R43 7.09025 0.04268 0.09457 0.00000 0.09454 7.18479 R44 6.96614 0.02886 0.08139 0.00000 0.08088 7.04702 R45 7.03826 0.02857 0.07971 0.00000 0.07924 7.11751 R46 7.07003 0.02685 0.08178 0.00000 0.08132 7.15135 R47 4.52187 0.02865 0.08518 0.00000 0.08574 4.60761 R48 4.31056 0.02560 0.05304 0.00000 0.05288 4.36343 R49 4.28294 0.02706 0.04977 0.00000 0.04949 4.33243 R50 6.93642 0.02927 0.08023 0.00000 0.07989 7.01631 R51 4.57985 0.02884 0.08272 0.00000 0.08316 4.66301 R52 7.02455 0.04101 0.08466 0.00000 0.08429 7.10884 R53 7.01326 0.03862 0.08129 0.00000 0.08085 7.09411 R54 6.64329 0.04292 0.07038 0.00000 0.06980 6.71309 R55 6.92301 0.03958 0.08325 0.00000 0.08304 7.00605 R56 4.23966 0.02878 0.04589 0.00000 0.04574 4.28540 R57 6.94765 0.04370 0.07486 0.00000 0.07436 7.02201 R58 4.35539 0.03660 0.06275 0.00000 0.06381 4.41920 R59 4.40468 0.03051 0.05329 0.00000 0.05389 4.45857 R60 7.15877 0.03374 0.07951 0.00000 0.07926 7.23803 R61 4.75546 0.02092 0.10297 0.00000 0.10384 4.85930 R62 7.04758 0.01853 0.07939 0.00000 0.07864 7.12622 R63 4.38777 0.03218 0.07335 0.00000 0.07412 4.46189 R64 4.37599 0.03129 0.06396 0.00000 0.06484 4.44083 R65 4.38989 0.03496 0.06406 0.00000 0.06466 4.45455 R66 6.79465 0.03851 0.07937 0.00000 0.07921 6.87385 R67 4.49969 0.03361 0.06232 0.00000 0.06287 4.56256 R68 6.94294 0.03022 0.08873 0.00000 0.08858 7.03153 R69 6.95337 0.02942 0.08296 0.00000 0.08257 7.03594 R70 4.57938 0.02741 0.08336 0.00000 0.08393 4.66331 R71 7.07245 0.03511 0.08815 0.00000 0.08797 7.16041 R72 6.93805 0.03937 0.08009 0.00000 0.07989 7.01793 R73 4.29430 0.02724 0.05251 0.00000 0.05262 4.34692 R74 6.95180 0.04458 0.06715 0.00000 0.06699 7.01879 R75 6.92132 0.03968 0.07739 0.00000 0.07741 6.99873 R76 4.36282 0.03487 0.06153 0.00000 0.06213 4.42495 R77 7.07575 0.03288 0.08647 0.00000 0.08628 7.16203 R78 6.92643 0.03839 0.08271 0.00000 0.08226 7.00868 R79 4.42437 0.03953 0.06721 0.00000 0.06762 4.49199 R80 6.89309 0.03967 0.08195 0.00000 0.08182 6.97490 R81 4.38893 0.02940 0.08456 0.00000 0.08528 4.47421 R82 4.73683 0.01900 0.10131 0.00000 0.10220 4.83903 R83 6.95753 0.03632 0.08236 0.00000 0.08216 7.03969 R84 4.38774 0.03279 0.06085 0.00000 0.06152 4.44925 R85 6.98990 0.03067 0.08016 0.00000 0.07994 7.06984 R86 4.75838 0.01883 0.10300 0.00000 0.10381 4.86220 R87 7.01245 0.01936 0.07692 0.00000 0.07620 7.08864 R88 4.41025 0.03161 0.06625 0.00000 0.06687 4.47712 R89 6.92397 0.03319 0.07493 0.00000 0.07482 6.99879 R90 4.34375 0.03722 0.06002 0.00000 0.06073 4.40448 R91 6.86342 0.03561 0.08720 0.00000 0.08718 6.95061 R92 4.46944 0.03376 0.07211 0.00000 0.07276 4.54220 R93 6.95487 0.03715 0.08069 0.00000 0.08062 7.03549 R94 4.72200 0.02171 0.09474 0.00000 0.09557 4.81757 R95 4.36442 0.03238 0.04987 0.00000 0.05043 4.41486 R96 4.52150 0.03390 0.07862 0.00000 0.07961 4.60112 R97 6.89448 0.03113 0.08139 0.00000 0.08257 6.97706 R98 6.91428 0.04105 0.07869 0.00000 0.07838 6.99266 R99 4.42773 0.01140 0.05720 0.00000 0.04888 4.47661 R100 4.11316 0.02955 0.04439 0.00000 0.04390 4.15706 R101 7.12496 0.05132 0.09095 0.00000 0.09028 7.21524 R102 7.05107 0.04955 0.08667 0.00000 0.08625 7.13732 R103 6.99807 0.04520 0.07707 0.00000 0.07641 7.07448 R104 4.31046 0.03706 0.05913 0.00000 0.06101 4.37148 R105 4.47028 0.03969 0.07327 0.00000 0.07428 4.54456 R106 7.07020 0.04890 0.09036 0.00000 0.09196 7.16216 R107 6.25260 0.01377 0.05739 0.00000 0.05740 6.31000 R108 6.57652 0.02540 0.09023 0.00000 0.08937 6.66589 R109 4.40555 0.02663 0.07477 0.00000 0.07641 4.48197 R110 7.02494 0.05156 0.09491 0.00000 0.09491 7.11985 R111 6.26809 0.02697 0.05898 0.00000 0.05867 6.32676 R112 6.47073 0.03412 0.07895 0.00000 0.07879 6.54952 R113 4.21571 0.02433 0.06881 0.00000 0.06907 4.28478 R114 6.97686 0.04713 0.08476 0.00000 0.08450 7.06136 R115 6.97190 0.04794 0.08801 0.00000 0.08804 7.05994 R116 6.99794 0.03610 0.07189 0.00000 0.07173 7.06967 R117 6.46751 0.03537 0.07756 0.00000 0.07755 6.54507 R118 4.53544 0.03001 0.08475 0.00000 0.08546 4.62090 R119 4.07324 0.05749 0.01224 0.00000 0.01144 4.08467 R120 4.31322 0.02459 0.05432 0.00000 0.05442 4.36765 R121 4.17851 0.02390 0.03923 0.00000 0.03895 4.21745 R122 6.94907 0.04679 0.08432 0.00000 0.08316 7.03223 R123 4.79335 0.01272 0.15776 0.00000 0.15846 4.95181 R124 7.12265 0.03319 0.09575 0.00000 0.09487 7.21752 R125 4.19611 0.02996 0.05310 0.00000 0.05273 4.24884 R126 6.96549 0.04517 0.07904 0.00000 0.07844 7.04393 R127 4.41900 0.02332 0.06567 0.00000 0.06590 4.48490 R128 7.07699 0.03654 0.09022 0.00000 0.09043 7.16742 R129 4.31201 0.02341 0.05674 0.00000 0.05634 4.36834 R130 6.99929 0.04558 0.08187 0.00000 0.08160 7.08089 R131 4.31909 0.02407 0.05033 0.00000 0.05018 4.36928 R132 6.90703 0.04050 0.07531 0.00000 0.07510 6.98213 R133 7.17415 0.04742 0.07372 0.00000 0.07339 7.24754 R134 7.04760 0.04302 0.07883 0.00000 0.07859 7.12619 R135 7.09739 0.04344 0.08689 0.00000 0.08686 7.18425 R136 4.17240 0.06442 0.03879 0.00000 0.04030 4.21271 R137 4.18444 0.02678 0.04124 0.00000 0.04137 4.22580 R138 4.13733 0.03228 0.03530 0.00000 0.03507 4.17240 R139 7.03535 0.03260 0.09798 0.00000 0.09825 7.13360 R140 4.51637 0.03263 0.07827 0.00000 0.07911 4.59548 R141 7.00109 0.05231 0.08505 0.00000 0.08536 7.08644 R142 6.93606 0.03627 0.07545 0.00000 0.07554 7.01160 R143 4.17570 0.02599 0.03850 0.00000 0.03812 4.21382 R144 4.62321 0.02576 0.08834 0.00000 0.08894 4.71215 R145 7.03733 0.02736 0.08253 0.00000 0.08201 7.11934 R146 4.52416 0.03414 0.06295 0.00000 0.06335 4.58751 R147 7.15147 0.04650 0.08815 0.00000 0.08783 7.23930 R148 4.20372 0.03014 0.03061 0.00000 0.03036 4.23409 R149 4.26225 0.02383 0.04812 0.00000 0.04797 4.31022 R150 4.29024 0.03413 0.05469 0.00000 0.05537 4.34561 R151 6.62579 0.04064 0.06140 0.00000 0.06103 6.68682 R152 4.31722 0.04729 0.04482 0.00000 0.04546 4.36268 R153 6.97236 0.03694 0.07848 0.00000 0.07824 7.05060 R154 6.95474 0.03427 0.07711 0.00000 0.07705 7.03179 R155 4.53626 0.02891 0.07908 0.00000 0.07975 4.61601 R156 6.96369 0.03372 0.07731 0.00000 0.07733 7.04102 R157 4.23896 0.03796 0.05080 0.00000 0.05194 4.29089 R158 7.01318 0.02965 0.08437 0.00000 0.08411 7.09729 R159 4.54638 0.02605 0.10478 0.00000 0.10557 4.65195 R160 4.51401 0.03348 0.07612 0.00000 0.07648 4.59048 R161 6.78549 0.04326 0.06636 0.00000 0.06618 6.85167 R162 4.49699 0.03739 0.05280 0.00000 0.05319 4.55019 R163 7.10896 0.03050 0.06630 0.00000 0.06611 7.17507 R164 4.53261 0.03197 0.08176 0.00000 0.08255 4.61516 R165 7.31151 0.04462 0.08993 0.00000 0.08991 7.40142 R166 4.33423 0.03023 0.05826 0.00000 0.05886 4.39309 R167 6.88736 0.02988 0.06348 0.00000 0.06314 6.95049 R168 4.26215 0.03440 0.05176 0.00000 0.05236 4.31451 R169 4.47757 0.03507 0.05588 0.00000 0.05637 4.53394 R170 4.44415 0.03604 0.05643 0.00000 0.05686 4.50101 A1 1.95339 0.00216 0.00533 0.00000 0.00501 1.95840 A2 2.05322 0.00915 0.01549 0.00000 0.01525 2.06847 A3 1.61522 0.00572 0.00557 0.00000 0.00560 1.62081 A4 1.65303 0.00695 0.00793 0.00000 0.00790 1.66093 A5 1.57498 0.00072 0.00072 0.00000 0.00065 1.57564 A6 1.29896 0.00044 0.00357 0.00000 0.00339 1.30235 A7 2.24625 0.00708 0.01177 0.00000 0.01165 2.25790 A8 1.57896 0.00286 0.00205 0.00000 0.00205 1.58101 A9 2.10570 0.00081 0.00092 0.00000 0.00092 2.10662 A10 2.23864 0.00254 0.00977 0.00000 0.00950 2.24814 A11 1.38125 0.00596 0.01162 0.00000 0.01148 1.39273 A12 1.56721 0.00125 0.00068 0.00000 0.00070 1.56791 A13 1.94290 -0.00101 0.00052 0.00000 0.00024 1.94314 A14 1.65519 0.00211 0.00965 0.00000 0.00946 1.66465 A15 2.59365 0.00096 0.00529 0.00000 0.00512 2.59877 A16 1.59404 0.00113 0.00352 0.00000 0.00353 1.59757 A17 2.08060 -0.00077 0.00001 0.00000 0.00002 2.08063 A18 1.66760 0.00342 0.00714 0.00000 0.00712 1.67472 A19 1.59313 -0.00149 -0.00020 0.00000 -0.00023 1.59290 A20 1.78567 0.00007 -0.00268 0.00000 -0.00273 1.78294 A21 2.49057 -0.00211 -0.00267 0.00000 -0.00493 2.48564 A22 2.50175 -0.00078 -0.00210 0.00000 -0.00220 2.49955 A23 1.67827 0.00277 0.00785 0.00000 0.00781 1.68608 A24 2.08359 0.00864 0.01609 0.00000 0.01598 2.09957 A25 1.62979 0.00348 0.00488 0.00000 0.00482 1.63461 A26 1.81822 -0.00568 -0.00626 0.00000 -0.00817 1.81005 A27 2.06681 0.00043 -0.00225 0.00000 -0.00238 2.06442 A28 1.57045 -0.00200 0.00053 0.00000 0.00055 1.57099 A29 1.63309 0.00236 0.00828 0.00000 0.00819 1.64128 A30 1.54122 0.00069 -0.00653 0.00000 -0.00882 1.53240 A31 1.51930 0.00046 -0.00178 0.00000 -0.00191 1.51740 A32 2.49510 -0.00122 -0.00138 0.00000 -0.00143 2.49367 A33 2.48710 0.00635 -0.00816 0.00000 -0.00810 2.47900 A34 1.89324 -0.00064 -0.00126 0.00000 -0.00121 1.89203 A35 2.15914 -0.00056 0.00300 0.00000 0.00289 2.16203 A36 1.83068 0.00235 -0.01007 0.00000 -0.00965 1.82102 A37 1.23994 -0.00444 -0.00306 0.00000 -0.00298 1.23696 A38 1.53708 0.00082 -0.00133 0.00000 -0.00137 1.53571 A39 1.50669 0.00591 -0.01001 0.00000 -0.01098 1.49571 A40 1.60104 -0.00183 0.00072 0.00000 0.00067 1.60171 A41 1.58876 -0.00120 -0.00026 0.00000 -0.00032 1.58845 A42 2.10467 -0.00094 0.00048 0.00000 0.00046 2.10513 A43 2.11407 0.00057 -0.00043 0.00000 -0.00035 2.11373 A44 1.62071 0.00053 -0.00185 0.00000 -0.00177 1.61893 A45 1.83839 -0.00111 -0.00126 0.00000 -0.00126 1.83714 A46 2.52306 0.00027 -0.00090 0.00000 -0.00093 2.52214 A47 2.56487 -0.00097 -0.00040 0.00000 -0.00047 2.56439 A48 2.51939 0.00068 -0.00112 0.00000 -0.00108 2.51831 A49 1.64820 0.00397 0.00595 0.00000 0.00585 1.65405 A50 1.99408 0.00392 0.00699 0.00000 0.00692 2.00100 A51 1.62169 0.00351 0.00495 0.00000 0.00492 1.62662 A52 2.59325 0.00452 0.00658 0.00000 0.00651 2.59976 A53 2.52816 -0.00172 -0.00379 0.00000 -0.00382 2.52434 A54 1.62079 0.00148 0.00144 0.00000 0.00138 1.62217 A55 1.89263 -0.00499 -0.00801 0.00000 -0.00801 1.88462 A56 1.84987 -0.00323 -0.00521 0.00000 -0.00516 1.84471 A57 2.12637 -0.00042 -0.00089 0.00000 -0.00089 2.12548 A58 2.05133 -0.00464 -0.00725 0.00000 -0.00721 2.04412 A59 1.54345 -0.00007 -0.00059 0.00000 -0.00064 1.54282 A60 1.55508 0.00017 0.00008 0.00000 0.00006 1.55513 A61 2.07871 0.00069 0.00010 0.00000 0.00006 2.07877 A62 2.09716 -0.00029 -0.00082 0.00000 -0.00083 2.09633 A63 2.51688 -0.00339 -0.00554 0.00000 -0.00547 2.51141 A64 1.62478 0.00018 0.00128 0.00000 0.00129 1.62607 A65 1.59269 0.00055 0.00080 0.00000 0.00076 1.59345 A66 2.12514 0.00028 0.00093 0.00000 0.00089 2.12603 A67 1.58054 -0.00012 -0.00027 0.00000 -0.00021 1.58033 A68 1.67375 0.00362 0.00323 0.00000 0.00321 1.67696 A69 2.54223 -0.00027 0.00066 0.00000 0.00065 2.54287 A70 2.56228 0.00039 0.00220 0.00000 0.00223 2.56451 A71 1.91170 0.00016 0.00072 0.00000 0.00073 1.91243 A72 2.56727 0.00030 0.00063 0.00000 0.00069 2.56795 A73 1.56743 -0.00018 0.00016 0.00000 0.00017 1.56760 A74 1.60060 -0.00207 -0.00002 0.00000 -0.00005 1.60055 A75 2.00751 0.00431 0.00573 0.00000 0.00567 2.01318 A76 2.16268 0.00125 0.00072 0.00000 0.00075 2.16343 A77 1.92354 0.00078 0.00082 0.00000 0.00086 1.92440 A78 1.27259 0.00055 -0.00068 0.00000 -0.00065 1.27194 A79 2.15219 0.00112 0.00041 0.00000 0.00043 2.15262 A80 2.08489 -0.00053 0.00065 0.00000 0.00065 2.08553 A81 2.12358 -0.00159 -0.00046 0.00000 -0.00049 2.12309 A82 2.61677 0.00427 0.00573 0.00000 0.00566 2.62243 A83 1.58187 0.00074 0.00098 0.00000 0.00100 1.58286 A84 1.60344 0.00014 0.00152 0.00000 0.00155 1.60499 A85 2.10988 0.00067 0.00123 0.00000 0.00121 2.11109 A86 1.57171 -0.00158 -0.00015 0.00000 -0.00015 1.57156 A87 1.62770 0.00377 0.00601 0.00000 0.00596 1.63366 A88 2.15393 0.00162 0.00092 0.00000 0.00092 2.15485 A89 1.58566 0.00020 0.00079 0.00000 0.00081 1.58647 A90 1.59336 0.00029 0.00066 0.00000 0.00069 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-1.42747 D1864 0.71094 0.00154 0.00880 0.00000 0.00878 0.71973 D1865 -0.03007 0.00001 0.00062 0.00000 0.00065 -0.02942 D1866 0.93643 0.00075 0.00106 0.00000 0.00110 0.93753 D1867 -0.46671 -0.00585 -0.01134 0.00000 -0.01119 -0.47790 D1868 1.65921 0.00217 0.01006 0.00000 0.01008 1.66930 D1869 -1.67645 -0.00283 -0.00735 0.00000 -0.00733 -1.68379 D1870 -0.70995 -0.00209 -0.00692 0.00000 -0.00688 -0.71684 D1871 -2.11309 -0.00869 -0.01931 0.00000 -0.01918 -2.13227 D1872 0.01283 -0.00066 0.00209 0.00000 0.00210 0.01493 D1873 0.94962 0.00147 0.00075 0.00000 0.00076 0.95038 D1874 0.15594 -0.00215 -0.00659 0.00000 -0.00660 0.14934 D1875 -0.01798 0.00023 -0.00149 0.00000 -0.00144 -0.01942 D1876 -1.69446 -0.00104 -0.01142 0.00000 -0.01112 -1.70559 D1877 1.62450 0.00260 0.00696 0.00000 0.00691 1.63141 D1878 0.83081 -0.00102 -0.00037 0.00000 -0.00045 0.83037 D1879 0.65690 0.00136 0.00473 0.00000 0.00470 0.66161 D1880 -1.01958 0.00009 -0.00521 0.00000 -0.00497 -1.02456 D1881 0.53155 0.00237 0.00110 0.00000 0.00113 0.53268 D1882 -0.26213 -0.00124 -0.00624 0.00000 -0.00623 -0.26836 D1883 -0.43604 0.00114 -0.00114 0.00000 -0.00108 -0.43712 D1884 -2.11253 -0.00014 -0.01107 0.00000 -0.01076 -2.12329 D1885 -0.78812 -0.00489 -0.00946 0.00000 -0.00939 -0.79751 D1886 -1.58181 -0.00851 -0.01680 0.00000 -0.01675 -1.59855 D1887 -1.75572 -0.00613 -0.01170 0.00000 -0.01159 -1.76731 D1888 2.85098 -0.00740 -0.02163 0.00000 -0.02127 2.82971 D1889 -0.65378 0.00060 0.00158 0.00000 0.00157 -0.65221 D1890 -1.44746 -0.00301 -0.00575 0.00000 -0.00579 -1.45325 D1891 -1.62138 -0.00063 -0.00065 0.00000 -0.00064 -1.62201 D1892 2.98532 -0.00191 -0.01059 0.00000 -0.01032 2.97501 D1893 1.82140 -0.00962 -0.01857 0.00000 -0.01830 1.80310 D1894 -0.02902 0.00046 -0.00010 0.00000 -0.00010 -0.02912 D1895 0.58061 -0.00034 0.00035 0.00000 0.00033 0.58095 D1896 -0.51974 0.00142 -0.00101 0.00000 -0.00092 -0.52065 D1897 0.94683 0.00059 0.00023 0.00000 0.00020 0.94703 D1898 -1.69241 -0.00493 -0.01377 0.00000 -0.01365 -1.70605 D1899 -1.55643 0.00171 0.00093 0.00000 0.00095 -1.55548 D1900 -1.58959 0.00128 0.00081 0.00000 0.00087 -1.58872 D1901 -0.97996 0.00048 0.00125 0.00000 0.00130 -0.97865 D1902 -2.08031 0.00224 -0.00011 0.00000 0.00005 -2.08026 D1903 -0.61374 0.00141 0.00114 0.00000 0.00117 -0.61257 D1904 3.03021 -0.00411 -0.01287 0.00000 -0.01268 3.01753 D1905 -3.11700 0.00253 0.00183 0.00000 0.00192 -3.11508 D1906 -1.68880 -0.00313 -0.00953 0.00000 -0.00945 -1.69825 D1907 -1.07916 -0.00393 -0.00909 0.00000 -0.00902 -1.08818 D1908 -2.17951 -0.00217 -0.01045 0.00000 -0.01027 -2.18978 D1909 -0.71295 -0.00300 -0.00920 0.00000 -0.00915 -0.72210 D1910 2.93100 -0.00852 -0.02321 0.00000 -0.02300 2.90801 D1911 3.06698 -0.00188 -0.00851 0.00000 -0.00840 3.05858 D1912 -0.47829 -0.00122 -0.00017 0.00000 -0.00019 -0.47848 D1913 0.13135 -0.00202 0.00027 0.00000 0.00024 0.13159 D1914 -0.96901 -0.00025 -0.00109 0.00000 -0.00101 -0.97002 D1915 0.49756 -0.00108 0.00016 0.00000 0.00010 0.49767 D1916 -2.14167 -0.00661 -0.01385 0.00000 -0.01374 -2.15541 D1917 -2.00570 0.00003 0.00085 0.00000 0.00086 -2.00484 D1918 0.32675 0.00543 0.00956 0.00000 0.00956 0.33631 D1919 0.93639 0.00463 0.01001 0.00000 0.00999 0.94638 D1920 -0.16396 0.00639 0.00865 0.00000 0.00874 -0.15522 D1921 1.30260 0.00556 0.00989 0.00000 0.00986 1.31246 D1922 -1.33663 0.00004 -0.00411 0.00000 -0.00399 -1.34062 D1923 -1.20066 0.00668 0.01059 0.00000 0.01061 -1.19004 D1924 -0.94553 -0.00037 -0.00063 0.00000 -0.00060 -0.94613 D1925 0.37560 -0.00102 0.00029 0.00000 0.00019 0.37578 D1926 -0.57169 0.00096 0.00150 0.00000 0.00149 -0.57020 D1927 0.01805 0.00022 0.00040 0.00000 0.00040 0.01846 D1928 1.56335 -0.00125 -0.00178 0.00000 -0.00180 1.56155 D1929 1.72120 0.00338 0.01496 0.00000 0.01477 1.73598 D1930 -0.44628 0.00269 0.00023 0.00000 0.00032 -0.44596 D1931 0.87485 0.00203 0.00114 0.00000 0.00110 0.87595 D1932 -0.07244 0.00401 0.00235 0.00000 0.00241 -0.07003 D1933 0.51731 0.00328 0.00126 0.00000 0.00132 0.51863 D1934 2.06261 0.00181 -0.00093 0.00000 -0.00088 2.06172 D1935 2.22046 0.00644 0.01581 0.00000 0.01569 2.23614 D1936 -1.27941 -0.00560 -0.01030 0.00000 -0.01024 -1.28965 D1937 0.04172 -0.00625 -0.00938 0.00000 -0.00946 0.03226 D1938 -0.90557 -0.00427 -0.00817 0.00000 -0.00815 -0.91372 D1939 -0.31582 -0.00501 -0.00927 0.00000 -0.00924 -0.32506 D1940 1.22948 -0.00647 -0.01145 0.00000 -0.01144 1.21803 D1941 1.38733 -0.00185 0.00529 0.00000 0.00513 1.39246 D1942 0.62521 -0.00130 -0.00101 0.00000 -0.00103 0.62418 D1943 1.94633 -0.00195 -0.00009 0.00000 -0.00025 1.94609 D1944 0.99904 0.00003 0.00111 0.00000 0.00106 1.00010 D1945 1.58879 -0.00071 0.00002 0.00000 -0.00003 1.58876 D1946 3.13409 -0.00217 -0.00217 0.00000 -0.00223 3.13186 D1947 -2.99125 0.00245 0.01457 0.00000 0.01434 -2.97691 D1948 0.71854 0.00243 0.01053 0.00000 0.01045 0.72899 D1949 2.03967 0.00177 0.01145 0.00000 0.01123 2.05090 D1950 1.09238 0.00375 0.01266 0.00000 0.01254 1.10492 D1951 1.68212 0.00302 0.01156 0.00000 0.01145 1.69357 D1952 -3.05576 0.00155 0.00938 0.00000 0.00925 -3.04651 D1953 -2.89791 0.00618 0.02612 0.00000 0.02582 -2.87209 D1954 1.16330 -0.00348 0.02028 0.00000 0.02082 1.18412 D1955 1.74133 0.00347 0.01245 0.00000 0.01286 1.75419 D1956 1.07992 -0.00676 0.01040 0.00000 0.01078 1.09070 D1957 1.65795 0.00020 0.00257 0.00000 0.00281 1.66076 D1958 -0.08542 -0.00527 0.01131 0.00000 0.01212 -0.07330 D1959 0.49261 0.00168 0.00348 0.00000 0.00415 0.49676 D1960 -0.84546 -0.00542 0.00645 0.00000 0.00688 -0.83858 D1961 -0.26743 0.00153 -0.00138 0.00000 -0.00108 -0.26852 D1962 -0.53619 -0.00641 0.00930 0.00000 0.00965 -0.52654 D1963 0.04184 0.00055 0.00147 0.00000 0.00168 0.04352 D1964 -1.48486 -0.00473 0.00844 0.00000 0.00876 -1.47610 D1965 -0.90683 0.00222 0.00061 0.00000 0.00080 -0.90604 D1966 -1.06929 -0.00367 -0.00775 0.00000 -0.00766 -1.07695 D1967 -1.65769 -0.00273 -0.00685 0.00000 -0.00688 -1.66456 D1968 -0.66154 -0.00221 -0.00582 0.00000 -0.00575 -0.66729 D1969 0.64217 -0.00345 -0.00857 0.00000 -0.00851 0.63367 D1970 1.11066 0.00226 -0.00184 0.00000 -0.00187 1.10879 D1971 0.19811 -0.00207 0.00181 0.00000 0.00219 0.20030 D1972 -0.39029 -0.00113 0.00271 0.00000 0.00297 -0.38731 D1973 0.60586 -0.00061 0.00374 0.00000 0.00411 0.60996 D1974 1.90957 -0.00185 0.00099 0.00000 0.00135 1.91092 D1975 2.37806 0.00386 0.00772 0.00000 0.00799 2.38605 D1976 -1.03242 0.00014 -0.00126 0.00000 -0.00113 -1.03355 D1977 -1.62081 0.00108 -0.00036 0.00000 -0.00035 -1.62116 D1978 -0.62467 0.00160 0.00067 0.00000 0.00079 -0.62388 D1979 0.67904 0.00036 -0.00208 0.00000 -0.00197 0.67707 D1980 1.14753 0.00607 0.00465 0.00000 0.00467 1.15220 D1981 0.82702 0.00395 -0.00723 0.00000 -0.00828 0.81874 D1982 0.23862 0.00489 -0.00633 0.00000 -0.00749 0.23113 D1983 1.23476 0.00540 -0.00530 0.00000 -0.00636 1.22840 D1984 2.53848 0.00417 -0.00805 0.00000 -0.00912 2.52936 D1985 3.00697 0.00988 -0.00132 0.00000 -0.00248 3.00449 D1986 0.54011 -0.00036 -0.00234 0.00000 -0.00226 0.53785 D1987 -0.04829 0.00058 -0.00144 0.00000 -0.00147 -0.04976 D1988 0.94786 0.00109 -0.00041 0.00000 -0.00034 0.94752 D1989 2.25157 -0.00014 -0.00316 0.00000 -0.00310 2.24847 D1990 2.72006 0.00557 0.00357 0.00000 0.00354 2.72360 D1991 3.07905 0.00941 -0.01835 0.00000 -0.02026 3.05878 D1992 -2.00524 0.01008 -0.01008 0.00000 -0.01264 -2.01788 D1993 3.07899 0.00014 -0.00133 0.00000 -0.00146 3.07754 D1994 1.91947 -0.00122 -0.00611 0.00000 -0.00617 1.91330 D1995 -2.04086 0.00268 0.00439 0.00000 0.00430 -2.03656 D1996 0.67524 0.00116 0.00472 0.00000 0.00472 0.67996 D1997 -3.07338 0.00841 0.00725 0.00000 0.00743 -3.06595 D1998 2.61227 -0.00060 0.00607 0.00000 0.00630 2.61857 D1999 1.34188 0.00166 0.00543 0.00000 0.00545 1.34733 D2000 1.63468 0.00003 0.00500 0.00000 0.00499 1.63968 D2001 -0.04317 -0.00094 0.00042 0.00000 0.00035 -0.04283 D2002 2.49139 0.00630 0.00294 0.00000 0.00305 2.49445 D2003 1.89386 -0.00271 0.00177 0.00000 0.00193 1.89579 D2004 0.62347 -0.00045 0.00112 0.00000 0.00108 0.62455 D2005 0.91627 -0.00208 0.00069 0.00000 0.00062 0.91689 D2006 -2.57741 -0.00161 -0.00580 0.00000 -0.00601 -2.58342 D2007 -0.04284 0.00563 -0.00328 0.00000 -0.00330 -0.04614 D2008 -0.64037 -0.00338 -0.00445 0.00000 -0.00443 -0.64480 D2009 -1.91076 -0.00112 -0.00510 0.00000 -0.00528 -1.91604 D2010 -1.61796 -0.00275 -0.00553 0.00000 -0.00573 -1.62370 D2011 -1.88991 0.00130 -0.00001 0.00000 -0.00021 -1.89011 D2012 0.64466 0.00855 0.00251 0.00000 0.00250 0.64716 D2013 0.04713 -0.00046 0.00134 0.00000 0.00137 0.04850 D2014 -1.22326 0.00180 0.00069 0.00000 0.00052 -1.22274 D2015 -0.93046 0.00017 0.00026 0.00000 0.00007 -0.93039 D2016 -0.78468 -0.00139 -0.00298 0.00000 -0.00310 -0.78778 D2017 1.74989 0.00585 -0.00045 0.00000 -0.00040 1.74949 D2018 1.15236 -0.00316 -0.00163 0.00000 -0.00153 1.15083 D2019 -0.11803 -0.00090 -0.00227 0.00000 -0.00237 -0.12041 D2020 0.17477 -0.00253 -0.00271 0.00000 -0.00283 0.17194 D2021 -1.07763 -0.00001 0.00154 0.00000 0.00132 -1.07631 D2022 1.45694 0.00723 0.00407 0.00000 0.00402 1.46096 D2023 0.85941 -0.00178 0.00289 0.00000 0.00290 0.86230 D2024 -0.41098 0.00048 0.00225 0.00000 0.00205 -0.40893 D2025 -0.11818 -0.00115 0.00182 0.00000 0.00159 -0.11659 D2026 -0.63702 -0.00143 -0.00097 0.00000 -0.00090 -0.63792 D2027 0.32397 -0.00123 -0.00029 0.00000 -0.00023 0.32373 D2028 -3.11187 -0.00134 0.00099 0.00000 0.00107 -3.11080 D2029 -2.52535 0.00001 -0.00137 0.00000 -0.00125 -2.52660 D2030 -1.25430 -0.00236 0.00017 0.00000 0.00025 -1.25405 D2031 -1.53772 -0.00134 0.00075 0.00000 0.00085 -1.53687 D2032 0.88554 -0.00029 -0.00049 0.00000 -0.00039 0.88515 D2033 2.78686 -0.00287 -0.00132 0.00000 -0.00123 2.78563 D2034 1.52172 -0.00170 -0.00116 0.00000 -0.00109 1.52063 D2035 0.05064 -0.00008 0.00121 0.00000 0.00132 0.05196 D2036 1.01162 0.00012 0.00189 0.00000 0.00198 1.01361 D2037 -2.42421 0.00001 0.00317 0.00000 0.00328 -2.42093 D2038 -1.83769 0.00137 0.00081 0.00000 0.00097 -1.83672 D2039 -0.56664 -0.00101 0.00235 0.00000 0.00247 -0.56417 D2040 -0.85006 0.00001 0.00293 0.00000 0.00307 -0.84699 D2041 1.57320 0.00106 0.00169 0.00000 0.00182 1.57503 D2042 -2.80867 -0.00152 0.00086 0.00000 0.00099 -2.80768 D2043 2.20938 -0.00035 0.00102 0.00000 0.00113 2.21051 D2044 2.50064 0.00222 0.00142 0.00000 0.00123 2.50188 D2045 -2.82155 0.00242 0.00210 0.00000 0.00190 -2.81966 D2046 0.02580 0.00231 0.00338 0.00000 0.00320 0.02899 D2047 0.61232 0.00367 0.00102 0.00000 0.00088 0.61320 D2048 1.88337 0.00129 0.00256 0.00000 0.00238 1.88575 D2049 1.59994 0.00231 0.00314 0.00000 0.00298 1.60293 D2050 -2.25998 0.00336 0.00190 0.00000 0.00174 -2.25824 D2051 -0.35866 0.00078 0.00107 0.00000 0.00090 -0.35776 D2052 -1.62380 0.00195 0.00123 0.00000 0.00104 -1.62276 D2053 1.84689 -0.00208 -0.00109 0.00000 -0.00135 1.84554 D2054 2.80788 -0.00188 -0.00041 0.00000 -0.00068 2.80719 D2055 -0.62796 -0.00199 0.00087 0.00000 0.00061 -0.62734 D2056 -0.04143 -0.00063 -0.00149 0.00000 -0.00170 -0.04314 D2057 1.22962 -0.00301 0.00005 0.00000 -0.00020 1.22941 D2058 0.94619 -0.00199 0.00063 0.00000 0.00040 0.94659 D2059 -2.91373 -0.00094 -0.00061 0.00000 -0.00084 -2.91458 D2060 -1.01242 -0.00352 -0.00145 0.00000 -0.00168 -1.01410 D2061 -2.27755 -0.00235 -0.00128 0.00000 -0.00154 -2.27909 D2062 0.75269 0.00115 0.00239 0.00000 0.00188 0.75457 D2063 1.71368 0.00135 0.00307 0.00000 0.00255 1.71623 D2064 -1.72216 0.00123 0.00435 0.00000 0.00385 -1.71831 D2065 -1.13563 0.00259 0.00199 0.00000 0.00153 -1.13410 D2066 0.13541 0.00022 0.00352 0.00000 0.00303 0.13845 D2067 -0.14801 0.00124 0.00411 0.00000 0.00363 -0.14438 D2068 2.27525 0.00229 0.00287 0.00000 0.00239 2.27764 D2069 -2.10662 -0.00029 0.00203 0.00000 0.00155 -2.10507 D2070 2.91143 0.00088 0.00220 0.00000 0.00169 2.91312 D2071 -0.63081 -0.00139 -0.00178 0.00000 -0.00171 -0.63251 D2072 -2.55644 -0.00009 -0.00156 0.00000 -0.00143 -2.55787 D2073 3.11146 -0.00419 -0.00409 0.00000 -0.00397 3.10749 D2074 -1.30275 -0.00424 -0.00535 0.00000 -0.00521 -1.30796 D2075 0.05680 0.00000 0.00049 0.00000 0.00060 0.05740 D2076 -1.86883 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1.62082 0.00485 0.00693 0.00000 0.00689 1.62771 D2853 1.20391 -0.00082 -0.00387 0.00000 -0.00386 1.20005 D2854 -0.46710 0.00194 0.00235 0.00000 0.00236 -0.46473 D2855 0.02301 0.00025 -0.00258 0.00000 -0.00253 0.02048 D2856 -2.40760 0.00268 -0.00049 0.00000 -0.00041 -2.40800 D2857 0.42415 0.00691 0.00772 0.00000 0.00772 0.43187 D2858 0.00724 0.00124 -0.00307 0.00000 -0.00303 0.00421 D2859 -1.66377 0.00400 0.00315 0.00000 0.00319 -1.66057 D2860 -1.17366 0.00231 -0.00178 0.00000 -0.00170 -1.17536 D2861 -2.81490 -0.00658 -0.00665 0.00000 -0.00650 -2.82140 D2862 0.01685 -0.00235 0.00157 0.00000 0.00162 0.01848 D2863 -0.40006 -0.00802 -0.00923 0.00000 -0.00913 -0.40919 D2864 -2.07106 -0.00525 -0.00301 0.00000 -0.00291 -2.07397 D2865 -1.58096 -0.00694 -0.00793 0.00000 -0.00780 -1.58876 D2866 -0.64413 -0.00235 -0.00408 0.00000 -0.00407 -0.64820 D2867 2.18762 0.00188 0.00414 0.00000 0.00406 2.19168 D2868 1.77071 -0.00379 -0.00666 0.00000 -0.00670 1.76401 D2869 0.09971 -0.00103 -0.00044 0.00000 -0.00047 0.09923 D2870 0.58981 -0.00272 -0.00537 0.00000 -0.00536 0.58444 D2871 1.88156 -0.00999 -0.01862 0.00000 -0.01814 1.86342 D2872 0.40843 0.00017 0.00314 0.00000 0.00309 0.41152 D2873 -0.23708 -0.00076 -0.00529 0.00000 -0.00532 -0.24240 D2874 1.51471 -0.00104 0.00116 0.00000 0.00113 1.51584 D2875 0.86920 -0.00196 -0.00727 0.00000 -0.00729 0.86191 D2876 -0.02808 -0.00007 0.00065 0.00000 0.00066 -0.02742 D2877 -0.67359 -0.00099 -0.00778 0.00000 -0.00775 -0.68134 D2878 -0.26545 0.00038 0.00066 0.00000 0.00067 -0.26478 D2879 -0.91096 -0.00055 -0.00777 0.00000 -0.00774 -0.91870 D2880 -1.00696 0.00009 0.00286 0.00000 0.00289 -1.00407 D2881 -1.65247 -0.00084 -0.00557 0.00000 -0.00552 -1.65800 D2882 1.60269 0.00404 0.00704 0.00000 0.00705 1.60974 D2883 0.95718 0.00311 -0.00139 0.00000 -0.00136 0.95582 D2884 -1.85237 0.00929 0.01403 0.00000 0.01377 -1.83860 D2885 0.00172 0.00019 0.00097 0.00000 0.00096 0.00268 D2886 0.82645 -0.00035 0.00095 0.00000 0.00086 0.82731 D2887 1.81969 -0.00082 0.00074 0.00000 0.00069 1.82038 D2888 0.62774 0.00108 0.00403 0.00000 0.00396 0.63171 D2889 2.59238 0.00008 0.00724 0.00000 0.00714 2.59952 D2890 -0.62954 -0.00041 -0.00020 0.00000 -0.00019 -0.62972 D2891 0.19519 -0.00095 -0.00022 0.00000 -0.00029 0.19490 D2892 1.18844 -0.00142 -0.00042 0.00000 -0.00046 1.18798 D2893 -0.00351 0.00048 0.00287 0.00000 0.00282 -0.00070 D2894 1.96112 -0.00052 0.00607 0.00000 0.00599 1.96712 D2895 -1.89625 0.00029 0.00077 0.00000 0.00080 -1.89545 D2896 -1.07152 -0.00026 0.00075 0.00000 0.00070 -1.07082 D2897 -0.07827 -0.00073 0.00055 0.00000 0.00052 -0.07775 D2898 -1.27022 0.00117 0.00384 0.00000 0.00380 -1.26642 D2899 0.69441 0.00017 0.00704 0.00000 0.00698 0.70139 D2900 -0.96480 0.00016 0.00249 0.00000 0.00247 -0.96232 D2901 -0.14007 -0.00038 0.00247 0.00000 0.00237 -0.13770 D2902 0.85318 -0.00085 0.00227 0.00000 0.00220 0.85537 D2903 -0.33877 0.00104 0.00556 0.00000 0.00548 -0.33330 D2904 1.62586 0.00005 0.00876 0.00000 0.00865 1.63452 D2905 -2.59103 -0.00160 -0.00563 0.00000 -0.00559 -2.59662 D2906 -1.76631 -0.00215 -0.00565 0.00000 -0.00569 -1.77200 D2907 -0.77306 -0.00262 -0.00585 0.00000 -0.00586 -0.77892 D2908 -1.96501 -0.00072 -0.00256 0.00000 -0.00258 -1.96759 D2909 -0.00037 -0.00172 0.00064 0.00000 0.00059 0.00022 D2910 -0.43173 0.00098 -0.00034 0.00000 -0.00028 -0.43201 D2911 -1.54314 0.00194 -0.00075 0.00000 -0.00068 -1.54382 D2912 0.89049 0.00067 -0.00163 0.00000 -0.00167 0.88882 D2913 0.22625 0.00086 0.00114 0.00000 0.00112 0.22737 D2914 -0.01472 0.00074 -0.00072 0.00000 -0.00071 -0.01542 D2915 -1.63016 -0.00268 -0.00941 0.00000 -0.00942 -1.63958 D2916 0.24825 0.00256 0.00660 0.00000 0.00662 0.25487 D2917 -0.86315 0.00352 0.00618 0.00000 0.00623 -0.85693 D2918 1.57047 0.00225 0.00531 0.00000 0.00524 1.57571 D2919 0.90623 0.00244 0.00808 0.00000 0.00802 0.91425 D2920 0.66527 0.00232 0.00622 0.00000 0.00620 0.67147 D2921 -0.95017 -0.00110 -0.00247 0.00000 -0.00251 -0.95269 D2922 1.68238 -0.00882 -0.01551 0.00000 -0.01507 1.66730 Item Value Threshold Converged? Maximum Force 0.064420 0.000450 NO RMS Force 0.007938 0.000300 NO Maximum Displacement 0.187206 0.001800 NO RMS Displacement 0.015125 0.001200 NO Predicted change in Energy=-4.308827D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.242178 2.459263 -2.777730 2 34 0 -1.865102 2.611692 -2.905792 3 48 0 -1.366925 4.198988 -1.231459 4 48 0 -1.175780 0.467746 -2.096436 5 34 0 -5.272118 4.380932 -1.381993 6 34 0 -5.216744 0.364031 -2.216676 7 48 0 -4.308546 3.571052 0.830414 8 48 0 -4.270105 -0.075400 0.033486 9 34 0 -2.018824 3.820721 0.988071 10 34 0 -1.885902 -0.027248 0.042077 11 48 0 -1.161887 1.599108 1.512583 12 34 0 -5.324297 1.532555 1.586166 13 48 0 -4.198166 1.064234 3.581478 14 34 0 -5.189075 -2.264172 0.659938 15 34 0 -1.855053 1.162040 3.840099 16 48 0 -1.110322 -2.076934 0.715424 17 48 0 -1.046219 -1.023248 4.196364 18 34 0 -1.816347 -2.816602 2.902607 19 34 0 -5.069473 -1.115435 4.631298 20 48 0 -4.171270 -2.616388 2.761117 21 48 0 -4.079693 -3.746333 -0.787444 22 34 0 -1.735387 -3.961369 -0.750121 23 48 0 -1.028892 -3.234679 -2.891580 24 34 0 -4.985850 -3.574043 -3.189388 25 48 0 -4.066635 -1.226176 -3.565888 26 34 0 -1.744416 -1.220771 -3.821413 27 48 0 1.445247 2.570938 -2.809283 28 34 0 3.864804 2.774248 -2.990080 29 48 0 4.344903 4.317119 -1.334681 30 48 0 4.518293 0.619090 -2.146467 31 34 0 1.012470 4.208878 -1.153497 32 34 0 1.173656 0.476867 -2.192587 33 48 0 1.645440 3.669992 0.841771 34 48 0 1.840140 0.055111 -0.020069 35 34 0 4.254209 3.865442 0.991900 36 34 0 4.211447 0.127060 0.045540 37 48 0 4.915650 1.773217 1.385262 38 34 0 1.105740 1.600214 1.534583 39 48 0 1.900524 1.138967 3.566291 40 34 0 1.189645 -2.038366 0.714855 41 34 0 4.384240 1.305791 3.711824 42 48 0 4.920508 -1.891616 0.590680 43 48 0 5.056251 -0.877260 3.977967 44 34 0 4.417938 -2.650972 2.712139 45 34 0 1.313685 -1.031671 4.481286 46 48 0 1.956913 -2.601996 2.743113 47 48 0 1.916876 -3.648018 -0.728240 48 34 0 4.318545 -3.769904 -0.850290 49 48 0 4.918893 -3.009651 -2.963568 50 34 0 1.365468 -3.319559 -3.084632 51 48 0 1.885696 -1.048592 -3.657789 52 34 0 4.253257 -1.045349 -3.918121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0080225 0.0056083 0.0055952 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 10085.7433043860 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 5 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 19 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32425 LenP2D= 69547. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1489.77957494 A.U. after 21 cycles Convg = 0.4064D-08 -V/T = 2.2974 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32425 LenP2D= 69547. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.028361865 -0.037220288 -0.042764659 2 34 -0.046630408 -0.079964423 0.038656475 3 48 0.029275889 -0.053360985 -0.041495876 4 48 -0.035391045 -0.021790870 -0.041886170 5 34 0.008214496 -0.029678900 -0.008435955 6 34 -0.001659282 -0.000977132 -0.072696798 7 48 0.012526592 -0.031378466 -0.065785028 8 48 0.003635182 -0.005254218 -0.035324019 9 34 0.089666969 0.013317847 0.059342234 10 34 0.001193364 -0.006500481 -0.020288176 11 48 0.050853575 0.002811823 -0.069335876 12 34 -0.000078847 -0.013288400 -0.079788782 13 48 0.023907457 0.044188370 -0.035074203 14 34 0.002305350 -0.000747139 -0.083825310 15 34 0.081982286 -0.010088490 0.043323667 16 48 -0.030975033 0.038243402 -0.054577502 17 48 0.027550108 0.037733238 -0.027433278 18 34 -0.051835786 0.079120769 0.030948413 19 34 0.014759456 0.027550018 -0.013186484 20 48 0.030606184 0.037471360 -0.039635534 21 48 -0.049881137 -0.004358528 -0.040833827 22 34 -0.032400920 0.075580302 0.047328976 23 48 -0.048542463 0.015155109 -0.025897386 24 34 -0.030167890 0.003154152 -0.015463110 25 48 -0.037084303 0.002482497 -0.050575686 26 34 -0.026458310 -0.088976547 0.049726386 27 48 0.013565120 -0.125296173 -0.019830561 28 34 -0.059656226 -0.075672653 0.039071518 29 48 0.043193428 -0.042208356 0.016941400 30 48 -0.039618545 -0.053510899 0.039873949 31 34 0.008093675 -0.154660597 0.014432938 32 34 -0.006281683 0.043549950 -0.003361505 33 48 0.122725509 0.032232825 0.058261433 34 48 -0.001890953 -0.002709700 0.001874933 35 34 0.117105901 -0.056975892 -0.002163148 36 34 0.001317436 -0.017566935 0.002771823 37 48 0.034062768 0.046565398 0.083284562 38 34 -0.013724720 0.003294307 0.017929465 39 48 0.073440581 0.070940998 0.019613621 40 34 -0.004272723 -0.018658170 0.006951391 41 34 0.093566080 -0.015738150 0.019934034 42 48 -0.069909704 0.041664265 0.070876824 43 48 0.041756429 0.050961362 0.043669384 44 34 -0.060861464 0.109005517 0.011463451 45 34 0.038543900 0.066672985 0.045073617 46 48 0.019438127 0.100560878 0.006590086 47 48 -0.075702169 0.029126230 -0.019629874 48 34 -0.029601295 0.081319884 0.044295525 49 48 -0.061585510 0.018465311 0.033190622 50 34 -0.077923644 0.010878788 0.032212118 51 48 -0.094677466 -0.033153551 -0.020458706 52 34 -0.024836203 -0.102311644 0.052108609 ------------------------------------------------------------------- Cartesian Forces: Max 0.154660597 RMS 0.048980923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060886290 RMS 0.006906824 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99903. Iteration 1 RMS(Cart)= 0.01511574 RMS(Int)= 0.00054090 Iteration 2 RMS(Cart)= 0.00009646 RMS(Int)= 0.00037451 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00037447 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50775 0.02884 0.06780 0.00000 0.06808 4.57583 R2 6.99063 0.02586 0.07803 0.00000 0.07773 7.06836 R3 7.02843 0.02731 0.08299 0.00000 0.08290 7.11133 R4 4.89204 0.01065 0.10929 0.00000 0.11072 5.00276 R5 4.49364 0.02495 0.06983 0.00000 0.07067 4.56431 R6 7.13586 0.01499 0.08531 0.00000 0.08500 7.22085 R7 7.15311 0.02422 0.08689 0.00000 0.08644 7.23956 R8 7.12967 0.02985 0.08554 0.00000 0.08553 7.21520 R9 4.46035 0.02536 0.06491 0.00000 0.06575 4.52609 R10 4.52223 0.03032 0.07037 0.00000 0.07101 4.59323 R11 6.25878 0.01756 0.05112 0.00000 0.05062 6.30940 R12 7.24702 0.03546 0.09333 0.00000 0.09358 7.34060 R13 6.89135 0.02926 0.07543 0.00000 0.07495 6.96630 R14 4.42953 0.03345 0.06156 0.00000 0.06183 4.49136 R15 7.15385 0.03925 0.09030 0.00000 0.09011 7.24396 R16 6.82617 0.02998 0.08588 0.00000 0.08608 6.91225 R17 4.49886 0.02223 0.06635 0.00000 0.06656 4.56542 R18 6.98239 0.04178 0.07783 0.00000 0.07732 7.05971 R19 7.17260 0.03496 0.09403 0.00000 0.09385 7.26646 R20 4.35971 0.02079 0.05059 0.00000 0.05047 4.41018 R21 7.14736 0.03576 0.08642 0.00000 0.08615 7.23352 R22 7.16758 0.03479 0.08393 0.00000 0.08357 7.25115 R23 7.16148 0.03169 0.08364 0.00000 0.08335 7.24483 R24 6.91384 0.02464 0.07763 0.00000 0.07721 6.99105 R25 4.68636 0.01948 0.09285 0.00000 0.09349 4.77985 R26 6.49180 0.03350 0.06883 0.00000 0.06821 6.56001 R27 4.44354 0.02300 0.06118 0.00000 0.06128 4.50482 R28 6.96316 0.03350 0.08032 0.00000 0.08012 7.04328 R29 7.09837 0.03358 0.07568 0.00000 0.07572 7.17408 R30 4.81013 0.01581 0.10136 0.00000 0.10253 4.91266 R31 4.68730 0.02585 0.08685 0.00000 0.08747 4.77477 R32 4.50052 0.02460 0.07081 0.00000 0.07175 4.57227 R33 7.05381 0.02052 0.09070 0.00000 0.09071 7.14453 R34 4.36278 0.03316 0.05843 0.00000 0.05882 4.42160 R35 7.13491 0.02826 0.08694 0.00000 0.08663 7.22153 R36 4.53471 0.02154 0.09148 0.00000 0.09261 4.62731 R37 7.03645 0.03184 0.08892 0.00000 0.08843 7.12488 R38 4.50644 0.01999 0.06673 0.00000 0.06670 4.57314 R39 7.23366 0.03545 0.09467 0.00000 0.09442 7.32808 R40 4.67021 0.02792 0.08567 0.00000 0.08646 4.75667 R41 7.04343 0.02305 0.07931 0.00000 0.07881 7.12224 R42 4.63953 0.02850 0.08261 0.00000 0.08334 4.72287 R43 7.18479 0.03623 0.09445 0.00000 0.09440 7.27919 R44 7.04702 0.02343 0.08080 0.00000 0.08028 7.12730 R45 7.11751 0.02319 0.07917 0.00000 0.07870 7.19620 R46 7.15135 0.02159 0.08124 0.00000 0.08079 7.23214 R47 4.60761 0.02353 0.08565 0.00000 0.08619 4.69380 R48 4.36343 0.02210 0.05282 0.00000 0.05265 4.41609 R49 4.33243 0.02384 0.04944 0.00000 0.04917 4.38161 R50 7.01631 0.02384 0.07981 0.00000 0.07947 7.09578 R51 4.66301 0.02348 0.08308 0.00000 0.08353 4.74653 R52 7.10884 0.03546 0.08421 0.00000 0.08385 7.19269 R53 7.09411 0.03315 0.08077 0.00000 0.08034 7.17445 R54 6.71309 0.03814 0.06973 0.00000 0.06918 6.78227 R55 7.00605 0.03431 0.08296 0.00000 0.08276 7.08880 R56 4.28540 0.02583 0.04569 0.00000 0.04554 4.33093 R57 7.02201 0.03916 0.07429 0.00000 0.07379 7.09579 R58 4.41920 0.03192 0.06374 0.00000 0.06477 4.48397 R59 4.45857 0.02719 0.05384 0.00000 0.05444 4.51301 R60 7.23803 0.02868 0.07919 0.00000 0.07894 7.31697 R61 4.85930 0.01431 0.10374 0.00000 0.10457 4.96387 R62 7.12622 0.01357 0.07857 0.00000 0.07783 7.20405 R63 4.46189 0.02704 0.07405 0.00000 0.07480 4.53669 R64 4.44083 0.02683 0.06478 0.00000 0.06566 4.50649 R65 4.45455 0.03066 0.06460 0.00000 0.06522 4.51977 R66 6.87385 0.03308 0.07913 0.00000 0.07896 6.95281 R67 4.56256 0.02914 0.06281 0.00000 0.06336 4.62593 R68 7.03153 0.02434 0.08850 0.00000 0.08834 7.11987 R69 7.03594 0.02379 0.08249 0.00000 0.08209 7.11803 R70 4.66331 0.02209 0.08385 0.00000 0.08441 4.74771 R71 7.16041 0.02933 0.08788 0.00000 0.08770 7.24811 R72 7.01793 0.03414 0.07981 0.00000 0.07960 7.09754 R73 4.34692 0.02365 0.05257 0.00000 0.05266 4.39958 R74 7.01879 0.04012 0.06692 0.00000 0.06675 7.08554 R75 6.99873 0.03468 0.07733 0.00000 0.07735 7.07607 R76 4.42495 0.03061 0.06207 0.00000 0.06267 4.48763 R77 7.16203 0.02734 0.08620 0.00000 0.08600 7.24803 R78 7.00868 0.03288 0.08218 0.00000 0.08171 7.09039 R79 4.49199 0.03497 0.06755 0.00000 0.06795 4.55993 R80 6.97490 0.03399 0.08174 0.00000 0.08160 7.05650 R81 4.47421 0.02435 0.08520 0.00000 0.08591 4.56012 R82 4.83903 0.01226 0.10210 0.00000 0.10295 4.94198 R83 7.03969 0.03055 0.08208 0.00000 0.08188 7.12157 R84 4.44925 0.02879 0.06146 0.00000 0.06215 4.51140 R85 7.06984 0.02544 0.07986 0.00000 0.07965 7.14949 R86 4.86220 0.01234 0.10371 0.00000 0.10449 4.96668 R87 7.08864 0.01445 0.07612 0.00000 0.07540 7.16404 R88 4.47712 0.02714 0.06681 0.00000 0.06743 4.54456 R89 6.99879 0.02828 0.07475 0.00000 0.07463 7.07342 R90 4.40448 0.03291 0.06067 0.00000 0.06136 4.46584 R91 6.95061 0.02980 0.08710 0.00000 0.08706 7.03767 R92 4.54220 0.02893 0.07269 0.00000 0.07336 4.61556 R93 7.03549 0.03166 0.08054 0.00000 0.08049 7.11598 R94 4.81757 0.01507 0.09548 0.00000 0.09628 4.91386 R95 4.41486 0.02920 0.05038 0.00000 0.05095 4.46580 R96 4.60112 0.02897 0.07954 0.00000 0.08052 4.68163 R97 6.97706 0.02587 0.08249 0.00000 0.08370 7.06076 R98 6.99266 0.03596 0.07830 0.00000 0.07803 7.07070 R99 4.47661 0.00970 0.04883 0.00000 0.04004 4.51665 R100 4.15706 0.02680 0.04386 0.00000 0.04344 4.20050 R101 7.21524 0.04618 0.09019 0.00000 0.08952 7.30476 R102 7.13732 0.04402 0.08617 0.00000 0.08580 7.22313 R103 7.07448 0.04037 0.07634 0.00000 0.07571 7.15019 R104 4.37148 0.03294 0.06095 0.00000 0.06290 4.43438 R105 4.54456 0.03474 0.07421 0.00000 0.07525 4.61981 R106 7.16216 0.04225 0.09187 0.00000 0.09343 7.25559 R107 6.31000 0.01117 0.05734 0.00000 0.05749 6.36749 R108 6.66589 0.02048 0.08928 0.00000 0.08819 6.75408 R109 4.48197 0.02147 0.07634 0.00000 0.07773 4.55969 R110 7.11985 0.04472 0.09482 0.00000 0.09462 7.21447 R111 6.32676 0.02325 0.05862 0.00000 0.05831 6.38508 R112 6.54952 0.02899 0.07871 0.00000 0.07849 6.62801 R113 4.28478 0.01947 0.06900 0.00000 0.06920 4.35398 R114 7.06136 0.04166 0.08442 0.00000 0.08411 7.14547 R115 7.05994 0.04229 0.08795 0.00000 0.08791 7.14785 R116 7.06967 0.03118 0.07166 0.00000 0.07149 7.14116 R117 6.54507 0.03041 0.07748 0.00000 0.07748 6.62255 R118 4.62090 0.02457 0.08537 0.00000 0.08610 4.70700 R119 4.08467 0.05878 0.01142 0.00000 0.01198 4.09665 R120 4.36765 0.02095 0.05437 0.00000 0.05446 4.42210 R121 4.21745 0.02164 0.03891 0.00000 0.03863 4.25608 R122 7.03223 0.04149 0.08308 0.00000 0.08196 7.11419 R123 4.95181 0.00742 0.15830 0.00000 0.15889 5.11070 R124 7.21752 0.02763 0.09478 0.00000 0.09393 7.31145 R125 4.24884 0.02629 0.05268 0.00000 0.05237 4.30120 R126 7.04393 0.03989 0.07836 0.00000 0.07784 7.12177 R127 4.48490 0.01894 0.06584 0.00000 0.06605 4.55095 R128 7.16742 0.03126 0.09035 0.00000 0.09055 7.25797 R129 4.36834 0.01979 0.05628 0.00000 0.05588 4.42422 R130 7.08089 0.04032 0.08152 0.00000 0.08124 7.16213 R131 4.36928 0.02048 0.05013 0.00000 0.04999 4.41926 R132 6.98213 0.03576 0.07502 0.00000 0.07481 7.05694 R133 7.24754 0.04246 0.07332 0.00000 0.07299 7.32054 R134 7.12619 0.03776 0.07851 0.00000 0.07827 7.20446 R135 7.18425 0.03786 0.08678 0.00000 0.08676 7.27102 R136 4.21271 0.06089 0.04027 0.00000 0.04173 4.25444 R137 4.22580 0.02441 0.04132 0.00000 0.04146 4.26726 R138 4.17240 0.03049 0.03504 0.00000 0.03480 4.20721 R139 7.13360 0.02681 0.09815 0.00000 0.09839 7.23198 R140 4.59548 0.02750 0.07904 0.00000 0.07984 4.67532 R141 7.08644 0.04696 0.08527 0.00000 0.08557 7.17201 R142 7.01160 0.03124 0.07547 0.00000 0.07554 7.08714 R143 4.21382 0.02373 0.03808 0.00000 0.03772 4.25154 R144 4.71215 0.02062 0.08885 0.00000 0.08942 4.80157 R145 7.11934 0.02180 0.08193 0.00000 0.08140 7.20075 R146 4.58751 0.02971 0.06329 0.00000 0.06369 4.65120 R147 7.23930 0.04036 0.08775 0.00000 0.08743 7.32673 R148 4.23409 0.02846 0.03033 0.00000 0.03010 4.26419 R149 4.31022 0.02078 0.04792 0.00000 0.04777 4.35799 R150 4.34561 0.03037 0.05531 0.00000 0.05598 4.40159 R151 6.68682 0.03599 0.06097 0.00000 0.06059 6.74740 R152 4.36268 0.04378 0.04541 0.00000 0.04605 4.40873 R153 7.05060 0.03177 0.07816 0.00000 0.07790 7.12851 R154 7.03179 0.02927 0.07698 0.00000 0.07693 7.10871 R155 4.61601 0.02374 0.07967 0.00000 0.08035 4.69636 R156 7.04102 0.02881 0.07726 0.00000 0.07734 7.11836 R157 4.29089 0.03411 0.05188 0.00000 0.05305 4.34394 R158 7.09729 0.02396 0.08403 0.00000 0.08376 7.18106 R159 4.65195 0.02056 0.10547 0.00000 0.10625 4.75821 R160 4.59048 0.02835 0.07640 0.00000 0.07675 4.66723 R161 6.85167 0.03906 0.06612 0.00000 0.06595 6.91762 R162 4.55019 0.03380 0.05314 0.00000 0.05352 4.60371 R163 7.17507 0.02571 0.06604 0.00000 0.06588 7.24095 R164 4.61516 0.02667 0.08247 0.00000 0.08327 4.69843 R165 7.40142 0.03834 0.08982 0.00000 0.08980 7.49122 R166 4.39309 0.02642 0.05881 0.00000 0.05943 4.45253 R167 6.95049 0.02511 0.06307 0.00000 0.06271 7.01320 R168 4.31451 0.03083 0.05231 0.00000 0.05287 4.36738 R169 4.53394 0.03097 0.05631 0.00000 0.05679 4.59073 R170 4.50101 0.03196 0.05680 0.00000 0.05724 4.55825 A1 1.95840 0.00159 0.00501 0.00000 0.00470 1.96310 A2 2.06847 0.00773 0.01523 0.00000 0.01498 2.08345 A3 1.62081 0.00521 0.00559 0.00000 0.00563 1.62644 A4 1.66093 0.00628 0.00789 0.00000 0.00788 1.66881 A5 1.57564 0.00071 0.00065 0.00000 0.00059 1.57623 A6 1.30235 0.00007 0.00338 0.00000 0.00320 1.30555 A7 2.25790 0.00604 0.01164 0.00000 0.01151 2.26941 A8 1.58101 0.00267 0.00205 0.00000 0.00206 1.58307 A9 2.10662 0.00080 0.00091 0.00000 0.00091 2.10753 A10 2.24814 0.00175 0.00949 0.00000 0.00922 2.25737 A11 1.39273 0.00489 0.01147 0.00000 0.01132 1.40405 A12 1.56791 0.00120 0.00070 0.00000 0.00073 1.56864 A13 1.94314 -0.00099 0.00024 0.00000 0.00000 1.94314 A14 1.66465 0.00134 0.00945 0.00000 0.00926 1.67390 A15 2.59877 0.00057 0.00511 0.00000 0.00495 2.60372 A16 1.59757 0.00088 0.00353 0.00000 0.00355 1.60112 A17 2.08063 -0.00072 0.00002 0.00000 0.00004 2.08067 A18 1.67472 0.00287 0.00711 0.00000 0.00707 1.68180 A19 1.59290 -0.00149 -0.00023 0.00000 -0.00028 1.59262 A20 1.78294 0.00020 -0.00273 0.00000 -0.00279 1.78015 A21 2.48564 -0.00142 -0.00493 0.00000 -0.00726 2.47837 A22 2.49955 -0.00071 -0.00220 0.00000 -0.00231 2.49723 A23 1.68608 0.00223 0.00781 0.00000 0.00776 1.69384 A24 2.09957 0.00740 0.01596 0.00000 0.01584 2.11541 A25 1.63461 0.00305 0.00482 0.00000 0.00475 1.63936 A26 1.81005 -0.00485 -0.00816 0.00000 -0.01014 1.79991 A27 2.06442 0.00050 -0.00238 0.00000 -0.00252 2.06191 A28 1.57099 -0.00201 0.00055 0.00000 0.00055 1.57154 A29 1.64128 0.00175 0.00818 0.00000 0.00808 1.64936 A30 1.53240 0.00174 -0.00882 0.00000 -0.01101 1.52138 A31 1.51740 0.00055 -0.00191 0.00000 -0.00204 1.51536 A32 2.49367 -0.00114 -0.00143 0.00000 -0.00149 2.49218 A33 2.47900 0.00706 -0.00809 0.00000 -0.00781 2.47120 A34 1.89203 -0.00064 -0.00121 0.00000 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0.21281 D1847 -0.96407 -0.00130 0.00048 0.00000 0.00046 -0.96361 D1848 -1.64460 -0.00128 -0.00849 0.00000 -0.00844 -1.65304 D1849 0.61988 -0.00037 -0.00139 0.00000 -0.00139 0.61848 D1850 0.75334 0.00494 0.00731 0.00000 0.00735 0.76069 D1851 -0.59281 -0.00358 -0.00082 0.00000 -0.00090 -0.59371 D1852 1.68753 0.00028 0.01015 0.00000 0.00985 1.69739 D1853 1.00701 0.00030 0.00117 0.00000 0.00096 1.00797 D1854 -3.01170 0.00121 0.00828 0.00000 0.00800 -3.00370 D1855 -2.87824 0.00652 0.01698 0.00000 0.01675 -2.86149 D1856 2.05879 -0.00200 0.00885 0.00000 0.00850 2.06729 D1857 0.43601 0.00571 0.01288 0.00000 0.01279 0.44880 D1858 1.40296 0.00641 0.01333 0.00000 0.01327 1.41622 D1859 -0.01248 0.00096 0.00105 0.00000 0.00110 -0.01138 D1860 2.13472 0.00729 0.02231 0.00000 0.02221 2.15694 D1861 -0.97899 -0.00059 -0.00065 0.00000 -0.00066 -0.97965 D1862 -0.01204 0.00012 -0.00020 0.00000 -0.00018 -0.01222 D1863 -1.42747 -0.00533 -0.01248 0.00000 -0.01235 -1.43982 D1864 0.71973 0.00100 0.00878 0.00000 0.00876 0.72849 D1865 -0.02942 -0.00001 0.00065 0.00000 0.00068 -0.02874 D1866 0.93753 0.00070 0.00110 0.00000 0.00115 0.93869 D1867 -0.47790 -0.00475 -0.01118 0.00000 -0.01102 -0.48891 D1868 1.66930 0.00157 0.01007 0.00000 0.01010 1.67940 D1869 -1.68379 -0.00233 -0.00733 0.00000 -0.00731 -1.69110 D1870 -0.71684 -0.00162 -0.00687 0.00000 -0.00684 -0.72367 D1871 -2.13227 -0.00707 -0.01916 0.00000 -0.01901 -2.15128 D1872 0.01493 -0.00075 0.00210 0.00000 0.00211 0.01704 D1873 0.95038 0.00140 0.00076 0.00000 0.00077 0.95115 D1874 0.14934 -0.00154 -0.00659 0.00000 -0.00660 0.14274 D1875 -0.01942 0.00034 -0.00144 0.00000 -0.00140 -0.02082 D1876 -1.70559 -0.00026 -0.01111 0.00000 -0.01081 -1.71640 D1877 1.63141 0.00208 0.00690 0.00000 0.00684 1.63825 D1878 0.83037 -0.00086 -0.00045 0.00000 -0.00053 0.82984 D1879 0.66161 0.00102 0.00470 0.00000 0.00467 0.66628 D1880 -1.02456 0.00042 -0.00497 0.00000 -0.00474 -1.02930 D1881 0.53268 0.00224 0.00113 0.00000 0.00114 0.53383 D1882 -0.26836 -0.00069 -0.00623 0.00000 -0.00622 -0.27458 D1883 -0.43712 0.00118 -0.00108 0.00000 -0.00102 -0.43815 D1884 -2.12329 0.00059 -0.01075 0.00000 -0.01044 -2.13373 D1885 -0.79751 -0.00419 -0.00938 0.00000 -0.00932 -0.80682 D1886 -1.59855 -0.00712 -0.01673 0.00000 -0.01668 -1.61523 D1887 -1.76731 -0.00524 -0.01158 0.00000 -0.01148 -1.77880 D1888 2.82971 -0.00584 -0.02125 0.00000 -0.02090 2.80881 D1889 -0.65221 0.00045 0.00157 0.00000 0.00154 -0.65067 D1890 -1.45325 -0.00249 -0.00578 0.00000 -0.00582 -1.45908 D1891 -1.62201 -0.00061 -0.00064 0.00000 -0.00063 -1.62264 D1892 2.97501 -0.00121 -0.01031 0.00000 -0.01004 2.96496 D1893 1.80310 -0.00806 -0.01828 0.00000 -0.01800 1.78510 D1894 -0.02912 0.00047 -0.00010 0.00000 -0.00010 -0.02922 D1895 0.58095 -0.00039 0.00033 0.00000 0.00032 0.58127 D1896 -0.52065 0.00151 -0.00092 0.00000 -0.00081 -0.52146 D1897 0.94703 0.00057 0.00020 0.00000 0.00017 0.94719 D1898 -1.70605 -0.00389 -0.01363 0.00000 -0.01350 -1.71955 D1899 -1.55548 0.00161 0.00095 0.00000 0.00098 -1.55450 D1900 -1.58872 0.00123 0.00087 0.00000 0.00093 -1.58779 D1901 -0.97865 0.00036 0.00130 0.00000 0.00136 -0.97730 D1902 -2.08026 0.00227 0.00005 0.00000 0.00022 -2.08003 D1903 -0.61257 0.00132 0.00117 0.00000 0.00120 -0.61138 D1904 3.01753 -0.00313 -0.01266 0.00000 -0.01247 3.00506 D1905 -3.11508 0.00237 0.00192 0.00000 0.00201 -3.11307 D1906 -1.69825 -0.00239 -0.00944 0.00000 -0.00935 -1.70760 D1907 -1.08818 -0.00326 -0.00901 0.00000 -0.00893 -1.09711 D1908 -2.18978 -0.00135 -0.01026 0.00000 -0.01006 -2.19984 D1909 -0.72210 -0.00230 -0.00914 0.00000 -0.00909 -0.73119 D1910 2.90801 -0.00675 -0.02297 0.00000 -0.02275 2.88525 D1911 3.05858 -0.00125 -0.00839 0.00000 -0.00828 3.05031 D1912 -0.47848 -0.00116 -0.00019 0.00000 -0.00021 -0.47869 D1913 0.13159 -0.00203 0.00024 0.00000 0.00021 0.13180 D1914 -0.97002 -0.00012 -0.00101 0.00000 -0.00092 -0.97093 D1915 0.49767 -0.00106 0.00010 0.00000 0.00006 0.49772 D1916 -2.15541 -0.00552 -0.01373 0.00000 -0.01361 -2.16902 D1917 -2.00484 -0.00002 0.00086 0.00000 0.00087 -2.00397 D1918 0.33631 0.00473 0.00955 0.00000 0.00954 0.34585 D1919 0.94638 0.00387 0.00999 0.00000 0.00996 0.95635 D1920 -0.15522 0.00577 0.00874 0.00000 0.00883 -0.14639 D1921 1.31246 0.00483 0.00985 0.00000 0.00981 1.32227 D1922 -1.34062 0.00038 -0.00398 0.00000 -0.00386 -1.34448 D1923 -1.19004 0.00587 0.01060 0.00000 0.01062 -1.17942 D1924 -0.94613 -0.00037 -0.00059 0.00000 -0.00057 -0.94670 D1925 0.37578 -0.00113 0.00019 0.00000 0.00009 0.37587 D1926 -0.57020 0.00082 0.00149 0.00000 0.00150 -0.56870 D1927 0.01846 0.00015 0.00040 0.00000 0.00040 0.01886 D1928 1.56155 -0.00114 -0.00180 0.00000 -0.00181 1.55974 D1929 1.73598 0.00226 0.01476 0.00000 0.01456 1.75054 D1930 -0.44596 0.00249 0.00032 0.00000 0.00040 -0.44556 D1931 0.87595 0.00173 0.00110 0.00000 0.00105 0.87701 D1932 -0.07003 0.00368 0.00241 0.00000 0.00246 -0.06757 D1933 0.51863 0.00301 0.00132 0.00000 0.00137 0.51999 D1934 2.06172 0.00172 -0.00088 0.00000 -0.00085 2.06088 D1935 2.23614 0.00511 0.01567 0.00000 0.01553 2.25167 D1936 -1.28965 -0.00485 -0.01023 0.00000 -0.01018 -1.29983 D1937 0.03226 -0.00561 -0.00945 0.00000 -0.00952 0.02274 D1938 -0.91372 -0.00366 -0.00814 0.00000 -0.00811 -0.92183 D1939 -0.32506 -0.00433 -0.00923 0.00000 -0.00921 -0.33427 D1940 1.21803 -0.00562 -0.01143 0.00000 -0.01142 1.20661 D1941 1.39246 -0.00222 0.00513 0.00000 0.00495 1.39741 D1942 0.62418 -0.00124 -0.00103 0.00000 -0.00106 0.62312 D1943 1.94609 -0.00200 -0.00025 0.00000 -0.00040 1.94569 D1944 1.00010 -0.00005 0.00106 0.00000 0.00101 1.00111 D1945 1.58876 -0.00072 -0.00003 0.00000 -0.00008 1.58868 D1946 3.13186 -0.00201 -0.00223 0.00000 -0.00230 3.12956 D1947 -2.97691 0.00139 0.01433 0.00000 0.01408 -2.96283 D1948 0.72899 0.00168 0.01044 0.00000 0.01035 0.73934 D1949 2.05090 0.00091 0.01122 0.00000 0.01101 2.06191 D1950 1.10492 0.00286 0.01253 0.00000 0.01241 1.11733 D1951 1.69357 0.00220 0.01144 0.00000 0.01132 1.70489 D1952 -3.04651 0.00091 0.00924 0.00000 0.00910 -3.03741 D1953 -2.87209 0.00430 0.02580 0.00000 0.02548 -2.84661 D1954 1.18412 -0.00468 0.02080 0.00000 0.02124 1.20537 D1955 1.75419 0.00235 0.01284 0.00000 0.01316 1.76735 D1956 1.09070 -0.00710 0.01077 0.00000 0.01112 1.10181 D1957 1.66076 -0.00008 0.00281 0.00000 0.00304 1.66380 D1958 -0.07330 -0.00581 0.01211 0.00000 0.01290 -0.06040 D1959 0.49676 0.00121 0.00415 0.00000 0.00481 0.50158 D1960 -0.83858 -0.00542 0.00688 0.00000 0.00732 -0.83126 D1961 -0.26852 0.00161 -0.00108 0.00000 -0.00076 -0.26928 D1962 -0.52654 -0.00662 0.00964 0.00000 0.00998 -0.51656 D1963 0.04352 0.00041 0.00168 0.00000 0.00190 0.04542 D1964 -1.47610 -0.00488 0.00876 0.00000 0.00910 -1.46700 D1965 -0.90604 0.00215 0.00080 0.00000 0.00102 -0.90501 D1966 -1.07695 -0.00304 -0.00765 0.00000 -0.00753 -1.08448 D1967 -1.66456 -0.00222 -0.00687 0.00000 -0.00687 -1.67143 D1968 -0.66729 -0.00171 -0.00574 0.00000 -0.00563 -0.67291 D1969 0.63367 -0.00273 -0.00850 0.00000 -0.00836 0.62530 D1970 1.10879 0.00232 -0.00186 0.00000 -0.00184 1.10695 D1971 0.20030 -0.00226 0.00219 0.00000 0.00256 0.20286 D1972 -0.38731 -0.00144 0.00297 0.00000 0.00322 -0.38409 D1973 0.60996 -0.00093 0.00410 0.00000 0.00447 0.61443 D1974 1.91092 -0.00195 0.00135 0.00000 0.00173 1.91265 D1975 2.38605 0.00310 0.00798 0.00000 0.00825 2.39430 D1976 -1.03355 0.00023 -0.00113 0.00000 -0.00098 -1.03453 D1977 -1.62116 0.00105 -0.00035 0.00000 -0.00032 -1.62148 D1978 -0.62388 0.00157 0.00079 0.00000 0.00092 -0.62296 D1979 0.67707 0.00055 -0.00197 0.00000 -0.00182 0.67525 D1980 1.15220 0.00559 0.00466 0.00000 0.00470 1.15690 D1981 0.81874 0.00475 -0.00827 0.00000 -0.00912 0.80962 D1982 0.23113 0.00557 -0.00749 0.00000 -0.00846 0.22267 D1983 1.22840 0.00608 -0.00636 0.00000 -0.00722 1.22119 D1984 2.52936 0.00506 -0.00911 0.00000 -0.00995 2.51940 D1985 3.00449 0.01011 -0.00248 0.00000 -0.00343 3.00105 D1986 0.53785 -0.00029 -0.00225 0.00000 -0.00217 0.53568 D1987 -0.04976 0.00053 -0.00147 0.00000 -0.00151 -0.05127 D1988 0.94752 0.00104 -0.00034 0.00000 -0.00026 0.94725 D1989 2.24847 0.00002 -0.00310 0.00000 -0.00300 2.24547 D1990 2.72360 0.00507 0.00353 0.00000 0.00352 2.72712 D1991 3.05878 0.01158 -0.02024 0.00000 -0.02175 3.03703 D1992 -2.01788 0.01166 -0.01263 0.00000 -0.01489 -2.03276 D1993 3.07754 0.00026 -0.00146 0.00000 -0.00159 3.07595 D1994 1.91330 -0.00071 -0.00617 0.00000 -0.00623 1.90707 D1995 -2.03656 0.00237 0.00430 0.00000 0.00421 -2.03235 D1996 0.67996 0.00082 0.00472 0.00000 0.00472 0.68468 D1997 -3.06595 0.00771 0.00742 0.00000 0.00756 -3.05840 D1998 2.61857 -0.00090 0.00629 0.00000 0.00650 2.62507 D1999 1.34733 0.00129 0.00545 0.00000 0.00547 1.35280 D2000 1.63968 -0.00020 0.00499 0.00000 0.00499 1.64466 D2001 -0.04283 -0.00095 0.00035 0.00000 0.00028 -0.04254 D2002 2.49445 0.00595 0.00305 0.00000 0.00312 2.49757 D2003 1.89579 -0.00267 0.00193 0.00000 0.00206 1.89785 D2004 0.62455 -0.00047 0.00108 0.00000 0.00103 0.62558 D2005 0.91689 -0.00197 0.00062 0.00000 0.00055 0.91744 D2006 -2.58342 -0.00108 -0.00600 0.00000 -0.00618 -2.58959 D2007 -0.04614 0.00581 -0.00330 0.00000 -0.00334 -0.04948 D2008 -0.64480 -0.00280 -0.00442 0.00000 -0.00440 -0.64920 D2009 -1.91604 -0.00060 -0.00527 0.00000 -0.00543 -1.92147 D2010 -1.62370 -0.00210 -0.00573 0.00000 -0.00591 -1.62961 D2011 -1.89011 0.00131 -0.00020 0.00000 -0.00037 -1.89049 D2012 0.64716 0.00820 0.00250 0.00000 0.00246 0.64962 D2013 0.04850 -0.00041 0.00137 0.00000 0.00141 0.04990 D2014 -1.22274 0.00178 0.00052 0.00000 0.00038 -1.22236 D2015 -0.93039 0.00029 0.00007 0.00000 -0.00011 -0.93050 D2016 -0.78778 -0.00112 -0.00310 0.00000 -0.00322 -0.79100 D2017 1.74949 0.00577 -0.00040 0.00000 -0.00038 1.74911 D2018 1.15083 -0.00285 -0.00152 0.00000 -0.00144 1.14939 D2019 -0.12041 -0.00065 -0.00237 0.00000 -0.00247 -0.12287 D2020 0.17194 -0.00214 -0.00283 0.00000 -0.00295 0.16899 D2021 -1.07631 -0.00006 0.00132 0.00000 0.00111 -1.07520 D2022 1.46096 0.00683 0.00402 0.00000 0.00394 1.46491 D2023 0.86230 -0.00179 0.00289 0.00000 0.00289 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-2.56788 D2799 -1.48824 0.00073 -0.00059 0.00000 -0.00056 -1.48881 D2800 -0.30786 -0.00050 0.00061 0.00000 0.00051 -0.30735 D2801 -1.51428 0.00148 -0.00162 0.00000 -0.00159 -1.51586 D2802 0.42547 0.00450 0.00684 0.00000 0.00676 0.43223 D2803 0.07209 0.00062 -0.00053 0.00000 -0.00050 0.07159 D2804 -0.90696 -0.00045 0.00097 0.00000 0.00095 -0.90601 D2805 0.27342 -0.00168 0.00217 0.00000 0.00203 0.27545 D2806 -0.93299 0.00030 -0.00006 0.00000 -0.00007 -0.93306 D2807 1.00675 0.00332 0.00840 0.00000 0.00828 1.01503 D2808 0.65338 -0.00056 0.00103 0.00000 0.00102 0.65439 D2809 -0.57710 0.00045 -0.00180 0.00000 -0.00186 -0.57897 D2810 0.60328 -0.00079 -0.00060 0.00000 -0.00078 0.60249 D2811 -0.60314 0.00119 -0.00283 0.00000 -0.00289 -0.60602 D2812 1.33660 0.00421 0.00563 0.00000 0.00546 1.34207 D2813 0.98323 0.00034 -0.00174 0.00000 -0.00180 0.98143 D2814 0.69811 -0.00254 -0.00083 0.00000 -0.00090 0.69721 D2815 1.87849 -0.00377 0.00037 0.00000 0.00018 1.87867 D2816 0.67208 -0.00180 -0.00187 0.00000 -0.00192 0.67016 D2817 2.61182 0.00123 0.00660 0.00000 0.00642 2.61825 D2818 2.25845 -0.00265 -0.00077 0.00000 -0.00084 2.25761 D2819 1.14061 0.00403 0.01166 0.00000 0.01165 1.15226 D2820 2.32099 0.00279 0.01286 0.00000 0.01273 2.33372 D2821 1.11457 0.00477 0.01063 0.00000 0.01063 1.12520 D2822 3.05432 0.00779 0.01909 0.00000 0.01898 3.07329 D2823 2.70094 0.00392 0.01172 0.00000 0.01172 2.71266 D2824 0.01587 -0.00081 0.00075 0.00000 0.00073 0.01660 D2825 0.68694 0.00372 0.00442 0.00000 0.00445 0.69139 D2826 -0.64271 -0.00049 -0.00276 0.00000 -0.00276 -0.64548 D2827 0.02836 0.00404 0.00091 0.00000 0.00095 0.02931 D2828 -0.96818 0.00189 0.00018 0.00000 0.00015 -0.96803 D2829 -0.29711 0.00642 0.00385 0.00000 0.00386 -0.29324 D2830 1.81742 0.00326 0.01702 0.00000 0.01682 1.83424 D2831 2.48850 0.00779 0.02069 0.00000 0.02053 2.50903 D2832 1.02079 -0.00048 -0.00106 0.00000 -0.00107 1.01973 D2833 1.69187 0.00406 0.00261 0.00000 0.00265 1.69452 D2834 -0.35059 -0.00017 0.00055 0.00000 0.00044 -0.35015 D2835 -1.48052 0.00191 -0.00088 0.00000 -0.00087 -1.48139 D2836 0.02957 0.00009 0.00010 0.00000 0.00008 0.02966 D2837 0.24833 -0.00053 0.00090 0.00000 0.00087 0.24920 D2838 -1.62275 -0.00274 -0.00695 0.00000 -0.00695 -1.62970 D2839 0.98078 -0.00146 0.00099 0.00000 0.00094 0.98172 D2840 0.34008 0.00193 0.00778 0.00000 0.00765 0.34773 D2841 -0.78984 0.00401 0.00635 0.00000 0.00634 -0.78350 D2842 0.72024 0.00219 0.00733 0.00000 0.00730 0.72754 D2843 0.93900 0.00157 0.00813 0.00000 0.00808 0.94709 D2844 -0.93208 -0.00064 0.00028 0.00000 0.00026 -0.93182 D2845 1.67145 0.00065 0.00822 0.00000 0.00815 1.67960 D2846 -0.01109 -0.00090 0.00020 0.00000 0.00020 -0.01089 D2847 2.82878 0.00266 0.00832 0.00000 0.00823 2.83701 D2848 2.40112 -0.00215 -0.00243 0.00000 -0.00247 2.39865 D2849 0.73634 0.00012 0.00379 0.00000 0.00376 0.74010 D2850 1.22155 -0.00116 -0.00109 0.00000 -0.00109 1.22045 D2851 -1.21216 0.00064 -0.00123 0.00000 -0.00118 -1.21335 D2852 1.62771 0.00421 0.00688 0.00000 0.00685 1.63456 D2853 1.20005 -0.00061 -0.00386 0.00000 -0.00385 1.19620 D2854 -0.46473 0.00167 0.00236 0.00000 0.00238 -0.46235 D2855 0.02048 0.00038 -0.00253 0.00000 -0.00247 0.01800 D2856 -2.40800 0.00262 -0.00041 0.00000 -0.00032 -2.40833 D2857 0.43187 0.00619 0.00771 0.00000 0.00771 0.43958 D2858 0.00421 0.00137 -0.00303 0.00000 -0.00299 0.00122 D2859 -1.66057 0.00364 0.00319 0.00000 0.00324 -1.65733 D2860 -1.17536 0.00236 -0.00170 0.00000 -0.00161 -1.17698 D2861 -2.82140 -0.00593 -0.00650 0.00000 -0.00636 -2.82776 D2862 0.01848 -0.00237 0.00162 0.00000 0.00167 0.02014 D2863 -0.40919 -0.00719 -0.00912 0.00000 -0.00903 -0.41822 D2864 -2.07397 -0.00491 -0.00290 0.00000 -0.00280 -2.07677 D2865 -1.58876 -0.00619 -0.00779 0.00000 -0.00765 -1.59642 D2866 -0.64820 -0.00209 -0.00407 0.00000 -0.00406 -0.65226 D2867 2.19168 0.00148 0.00405 0.00000 0.00396 2.19564 D2868 1.76401 -0.00334 -0.00669 0.00000 -0.00673 1.75728 D2869 0.09923 -0.00106 -0.00047 0.00000 -0.00050 0.09873 D2870 0.58444 -0.00235 -0.00536 0.00000 -0.00536 0.57909 D2871 1.86342 -0.00819 -0.01812 0.00000 -0.01764 1.84578 D2872 0.41152 0.00002 0.00309 0.00000 0.00305 0.41457 D2873 -0.24240 -0.00035 -0.00531 0.00000 -0.00534 -0.24774 D2874 1.51584 -0.00104 0.00112 0.00000 0.00110 1.51694 D2875 0.86191 -0.00141 -0.00728 0.00000 -0.00728 0.85463 D2876 -0.02742 -0.00007 0.00066 0.00000 0.00068 -0.02674 D2877 -0.68134 -0.00044 -0.00774 0.00000 -0.00771 -0.68905 D2878 -0.26478 0.00047 0.00067 0.00000 0.00070 -0.26408 D2879 -0.91870 0.00010 -0.00773 0.00000 -0.00769 -0.92639 D2880 -1.00407 -0.00004 0.00289 0.00000 0.00293 -1.00114 D2881 -1.65800 -0.00041 -0.00552 0.00000 -0.00546 -1.66345 D2882 1.60974 0.00351 0.00704 0.00000 0.00706 1.61680 D2883 0.95582 0.00314 -0.00136 0.00000 -0.00132 0.95449 D2884 -1.83860 0.00791 0.01375 0.00000 0.01349 -1.82511 D2885 0.00268 0.00013 0.00096 0.00000 0.00095 0.00363 D2886 0.82731 -0.00040 0.00086 0.00000 0.00077 0.82808 D2887 1.82038 -0.00088 0.00069 0.00000 0.00062 1.82100 D2888 0.63171 0.00078 0.00396 0.00000 0.00389 0.63560 D2889 2.59952 -0.00047 0.00714 0.00000 0.00703 2.60656 D2890 -0.62972 -0.00034 -0.00019 0.00000 -0.00018 -0.62990 D2891 0.19490 -0.00087 -0.00029 0.00000 -0.00035 0.19455 D2892 1.18798 -0.00135 -0.00046 0.00000 -0.00051 1.18747 D2893 -0.00070 0.00031 0.00281 0.00000 0.00276 0.00207 D2894 1.96712 -0.00094 0.00599 0.00000 0.00591 1.97302 D2895 -1.89545 0.00024 0.00080 0.00000 0.00082 -1.89463 D2896 -1.07082 -0.00030 0.00070 0.00000 0.00065 -1.07018 D2897 -0.07775 -0.00078 0.00052 0.00000 0.00049 -0.07726 D2898 -1.26642 0.00088 0.00380 0.00000 0.00376 -1.26266 D2899 0.70139 -0.00036 0.00697 0.00000 0.00691 0.70830 D2900 -0.96232 0.00001 0.00247 0.00000 0.00245 -0.95988 D2901 -0.13770 -0.00052 0.00237 0.00000 0.00227 -0.13543 D2902 0.85537 -0.00100 0.00219 0.00000 0.00212 0.85749 D2903 -0.33330 0.00066 0.00547 0.00000 0.00539 -0.32791 D2904 1.63452 -0.00059 0.00864 0.00000 0.00853 1.64305 D2905 -2.59662 -0.00115 -0.00558 0.00000 -0.00554 -2.60217 D2906 -1.77200 -0.00168 -0.00568 0.00000 -0.00572 -1.77772 D2907 -0.77892 -0.00216 -0.00586 0.00000 -0.00587 -0.78480 D2908 -1.96759 -0.00050 -0.00258 0.00000 -0.00261 -1.97020 D2909 0.00022 -0.00175 0.00059 0.00000 0.00054 0.00076 D2910 -0.43201 0.00101 -0.00028 0.00000 -0.00023 -0.43224 D2911 -1.54382 0.00198 -0.00068 0.00000 -0.00060 -1.54441 D2912 0.88882 0.00080 -0.00167 0.00000 -0.00169 0.88713 D2913 0.22737 0.00077 0.00112 0.00000 0.00109 0.22846 D2914 -0.01542 0.00079 -0.00071 0.00000 -0.00069 -0.01611 D2915 -1.63958 -0.00200 -0.00941 0.00000 -0.00941 -1.64899 D2916 0.25487 0.00205 0.00662 0.00000 0.00664 0.26151 D2917 -0.85693 0.00302 0.00622 0.00000 0.00626 -0.85066 D2918 1.57571 0.00184 0.00523 0.00000 0.00517 1.58089 D2919 0.91425 0.00181 0.00802 0.00000 0.00795 0.92221 D2920 0.67147 0.00184 0.00619 0.00000 0.00617 0.67764 D2921 -0.95269 -0.00095 -0.00251 0.00000 -0.00255 -0.95524 D2922 1.66730 -0.00722 -0.01506 0.00000 -0.01463 1.65267 Item Value Threshold Converged? Maximum Force 0.060886 0.000450 NO RMS Force 0.006907 0.000300 NO Maximum Displacement 0.187213 0.001800 NO RMS Displacement 0.015120 0.001200 NO Predicted change in Energy=-3.617874D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.286051 2.262052 -2.998891 2 34 0 -1.874079 2.407512 -3.155506 3 48 0 -1.380538 4.140726 -1.577878 4 48 0 -1.186520 0.303659 -2.150990 5 34 0 -5.347111 4.345169 -1.756627 6 34 0 -5.303673 0.194890 -2.274254 7 48 0 -4.354144 3.675237 0.550639 8 48 0 -4.324405 -0.070690 0.039772 9 34 0 -2.036031 3.956298 0.699213 10 34 0 -1.904866 -0.023750 0.045200 11 48 0 -1.173226 1.734787 1.399199 12 34 0 -5.416206 1.676757 1.485558 13 48 0 -4.245638 1.361100 3.525256 14 34 0 -5.280796 -2.234762 0.844934 15 34 0 -1.876808 1.493428 3.798290 16 48 0 -1.122682 -2.036746 0.889093 17 48 0 -1.060882 -0.694826 4.314361 18 34 0 -1.826688 -2.623127 3.159098 19 34 0 -5.149444 -0.755229 4.791824 20 48 0 -4.224997 -2.413802 2.993573 21 48 0 -4.128537 -3.835924 -0.495039 22 34 0 -1.754058 -4.076032 -0.435572 23 48 0 -1.043396 -3.493768 -2.658038 24 34 0 -5.060398 -3.878466 -2.952182 25 48 0 -4.111107 -1.519520 -3.496038 26 34 0 -1.765120 -1.542971 -3.779786 27 48 0 1.462434 2.363500 -3.040244 28 34 0 3.921989 2.564158 -3.259117 29 48 0 4.394319 4.250696 -1.697421 30 48 0 4.570626 0.450471 -2.215974 31 34 0 1.033618 4.128353 -1.486532 32 34 0 1.195213 0.302615 -2.251426 33 48 0 1.662843 3.766307 0.556162 34 48 0 1.862812 0.051783 -0.022671 35 34 0 4.354106 3.990473 0.701055 36 34 0 4.268900 0.128061 0.045342 37 48 0 4.979196 1.899182 1.252733 38 34 0 1.118458 1.734298 1.425186 39 48 0 1.920687 1.434558 3.505637 40 34 0 1.205175 -1.999276 0.888151 41 34 0 4.450054 1.625246 3.653985 42 48 0 4.974832 -1.862561 0.749438 43 48 0 5.112299 -0.567950 4.074203 44 34 0 4.491236 -2.473498 2.948478 45 34 0 1.332886 -0.680811 4.618180 46 48 0 1.974327 -2.405077 2.970353 47 48 0 1.937682 -3.737096 -0.439153 48 34 0 4.366413 -3.891163 -0.550894 49 48 0 4.962759 -3.270749 -2.744298 50 34 0 1.388097 -3.605356 -2.860369 51 48 0 1.905148 -1.351542 -3.605036 52 34 0 4.300416 -1.375247 -3.888697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0078100 0.0054632 0.0054512 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9956.2265724508 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32309 LenP2D= 69070. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1490.14507897 A.U. after 23 cycles Convg = 0.5041D-09 -V/T = 2.2986 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32309 LenP2D= 69070. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.029758817 -0.029323536 -0.039220099 2 34 -0.039634392 -0.068126548 0.034346125 3 48 0.023775181 -0.043895232 -0.037065131 4 48 -0.035525270 -0.022383269 -0.039582246 5 34 0.003168288 -0.019409452 -0.001333522 6 34 -0.001402431 -0.001093986 -0.058461176 7 48 0.004542785 -0.027548685 -0.062025656 8 48 0.003301704 -0.004878069 -0.035095439 9 34 0.075810775 0.013104786 0.053640984 10 34 0.001648669 -0.006475638 -0.020379442 11 48 0.050415480 0.002072528 -0.068176608 12 34 0.000377083 -0.014818479 -0.063735802 13 48 0.016067208 0.041488621 -0.032992029 14 34 0.002879780 0.000254032 -0.068804631 15 34 0.068576283 -0.010146156 0.039846917 16 48 -0.031270392 0.037326981 -0.052293530 17 48 0.022968104 0.030132601 -0.024370753 18 34 -0.044041158 0.067273499 0.024147012 19 34 0.008536138 0.018135260 -0.006601028 20 48 0.031128619 0.029758759 -0.033051985 21 48 -0.043842782 -0.009326581 -0.036639123 22 34 -0.025897075 0.063308722 0.042495684 23 48 -0.039067678 0.014378201 -0.021545264 24 34 -0.019456179 0.003024883 -0.008611132 25 48 -0.031319515 0.007606082 -0.047977331 26 34 -0.019353570 -0.076690494 0.046073394 27 48 0.013485743 -0.114405209 -0.013073690 28 34 -0.051898925 -0.063333973 0.032757403 29 48 0.037586281 -0.031375351 0.012126001 30 48 -0.036750761 -0.049087436 0.032022207 31 34 0.001179733 -0.148037439 0.007248409 32 34 -0.003424887 0.042154962 -0.004679891 33 48 0.115566206 0.039154800 0.062191784 34 48 -0.000974952 -0.003696380 0.003000475 35 34 0.102150525 -0.057418002 -0.007082786 36 34 -0.001184102 -0.022926824 -0.000378597 37 48 0.034237470 0.045557301 0.071245659 38 34 -0.013966855 0.000450637 0.017822914 39 48 0.065009514 0.069858565 0.023046461 40 34 -0.006084677 -0.020598834 0.005016904 41 34 0.079380760 -0.015621943 0.015292220 42 48 -0.069747132 0.041854556 0.061158353 43 48 0.036699674 0.042059052 0.034703812 44 34 -0.052415087 0.097808144 0.005936545 45 34 0.030692379 0.055970685 0.039459746 46 48 0.025378244 0.093809281 0.012950801 47 48 -0.071171101 0.019866485 -0.017062546 48 34 -0.023301562 0.069869598 0.041098628 49 48 -0.051167853 0.017864879 0.025959182 50 34 -0.065046100 0.012348245 0.026364111 51 48 -0.088912416 -0.025861462 -0.016533966 52 34 -0.017464591 -0.090013166 0.046821671 ------------------------------------------------------------------- Cartesian Forces: Max 0.148037439 RMS 0.043759941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058280896 RMS 0.006001555 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99899. Iteration 1 RMS(Cart)= 0.01510999 RMS(Int)= 0.00050146 Iteration 2 RMS(Cart)= 0.00009291 RMS(Int)= 0.00037568 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00037565 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57583 0.02521 0.06801 0.00000 0.06834 4.64416 R2 7.06836 0.02145 0.07765 0.00000 0.07742 7.14578 R3 7.11133 0.02247 0.08281 0.00000 0.08271 7.19405 R4 5.00276 0.00467 0.11060 0.00000 0.11195 5.11471 R5 4.56431 0.02044 0.07060 0.00000 0.07140 4.63571 R6 7.22085 0.01053 0.08491 0.00000 0.08455 7.30540 R7 7.23956 0.01932 0.08636 0.00000 0.08586 7.32542 R8 7.21520 0.02462 0.08544 0.00000 0.08543 7.30064 R9 4.52609 0.02166 0.06568 0.00000 0.06657 4.59266 R10 4.59323 0.02623 0.07094 0.00000 0.07160 4.66483 R11 6.30940 0.01478 0.05057 0.00000 0.05011 6.35951 R12 7.34060 0.03024 0.09349 0.00000 0.09380 7.43441 R13 6.96630 0.02489 0.07487 0.00000 0.07441 7.04071 R14 4.49136 0.02968 0.06177 0.00000 0.06201 4.55337 R15 7.24396 0.03416 0.09002 0.00000 0.08982 7.33378 R16 6.91225 0.02561 0.08599 0.00000 0.08625 6.99850 R17 4.56542 0.01760 0.06650 0.00000 0.06690 4.63232 R18 7.05971 0.03760 0.07724 0.00000 0.07664 7.13635 R19 7.26646 0.02940 0.09376 0.00000 0.09358 7.36004 R20 4.41018 0.01781 0.05042 0.00000 0.05029 4.46047 R21 7.23352 0.03084 0.08607 0.00000 0.08580 7.31931 R22 7.25115 0.02987 0.08349 0.00000 0.08314 7.33429 R23 7.24483 0.02673 0.08327 0.00000 0.08299 7.32782 R24 6.99105 0.02017 0.07713 0.00000 0.07671 7.06777 R25 4.77985 0.01469 0.09339 0.00000 0.09403 4.87388 R26 6.56001 0.02967 0.06814 0.00000 0.06757 6.62758 R27 4.50482 0.01949 0.06122 0.00000 0.06133 4.56615 R28 7.04328 0.02887 0.08004 0.00000 0.07984 7.12312 R29 7.17408 0.02935 0.07564 0.00000 0.07570 7.24979 R30 4.91266 0.00974 0.10242 0.00000 0.10349 5.01615 R31 4.77477 0.02074 0.08738 0.00000 0.08796 4.86273 R32 4.57227 0.02015 0.07168 0.00000 0.07259 4.64486 R33 7.14453 0.01555 0.09062 0.00000 0.09061 7.23514 R34 4.42160 0.02972 0.05876 0.00000 0.05917 4.48078 R35 7.22153 0.02335 0.08654 0.00000 0.08619 7.30772 R36 4.62731 0.01639 0.09251 0.00000 0.09361 4.72092 R37 7.12488 0.02661 0.08834 0.00000 0.08782 7.21270 R38 4.57314 0.01596 0.06663 0.00000 0.06659 4.63973 R39 7.32808 0.02981 0.09432 0.00000 0.09404 7.42211 R40 4.75667 0.02244 0.08637 0.00000 0.08714 4.84381 R41 7.12224 0.01841 0.07873 0.00000 0.07823 7.20047 R42 4.72287 0.02347 0.08326 0.00000 0.08397 4.80684 R43 7.27919 0.03050 0.09430 0.00000 0.09422 7.37341 R44 7.12730 0.01880 0.08019 0.00000 0.07966 7.20696 R45 7.19620 0.01855 0.07862 0.00000 0.07815 7.27435 R46 7.23214 0.01709 0.08070 0.00000 0.08025 7.31239 R47 4.69380 0.01919 0.08611 0.00000 0.08663 4.78043 R48 4.41609 0.01900 0.05260 0.00000 0.05242 4.46851 R49 4.38161 0.02103 0.04912 0.00000 0.04885 4.43046 R50 7.09578 0.01911 0.07939 0.00000 0.07906 7.17484 R51 4.74653 0.01880 0.08344 0.00000 0.08390 4.83043 R52 7.19269 0.03058 0.08377 0.00000 0.08343 7.27613 R53 7.17445 0.02831 0.08026 0.00000 0.07984 7.25428 R54 6.78227 0.03379 0.06911 0.00000 0.06860 6.85087 R55 7.08880 0.02967 0.08267 0.00000 0.08248 7.17128 R56 4.33093 0.02317 0.04549 0.00000 0.04533 4.37626 R57 7.09579 0.03512 0.07371 0.00000 0.07322 7.16902 R58 4.48397 0.02746 0.06470 0.00000 0.06569 4.54966 R59 4.51301 0.02407 0.05439 0.00000 0.05500 4.56800 R60 7.31697 0.02424 0.07886 0.00000 0.07861 7.39558 R61 4.96387 0.00871 0.10447 0.00000 0.10526 5.06913 R62 7.20405 0.00948 0.07775 0.00000 0.07702 7.28107 R63 4.53669 0.02236 0.07472 0.00000 0.07545 4.61214 R64 4.50649 0.02269 0.06559 0.00000 0.06646 4.57295 R65 4.51977 0.02668 0.06515 0.00000 0.06579 4.58556 R66 6.95281 0.02820 0.07888 0.00000 0.07871 7.03152 R67 4.62593 0.02502 0.06330 0.00000 0.06385 4.68978 R68 7.11987 0.01925 0.08826 0.00000 0.08810 7.20797 R69 7.11803 0.01892 0.08200 0.00000 0.08158 7.19961 R70 4.74771 0.01741 0.08432 0.00000 0.08487 4.83258 R71 7.24811 0.02425 0.08761 0.00000 0.08743 7.33554 R72 7.09754 0.02954 0.07952 0.00000 0.07932 7.17686 R73 4.39958 0.02042 0.05261 0.00000 0.05269 4.45227 R74 7.08554 0.03605 0.06668 0.00000 0.06649 7.15203 R75 7.07607 0.03022 0.07727 0.00000 0.07728 7.15336 R76 4.48763 0.02665 0.06261 0.00000 0.06321 4.55083 R77 7.24803 0.02255 0.08591 0.00000 0.08569 7.33372 R78 7.09039 0.02802 0.08163 0.00000 0.08116 7.17155 R79 4.55993 0.03077 0.06788 0.00000 0.06826 4.62819 R80 7.05650 0.02889 0.08152 0.00000 0.08138 7.13788 R81 4.56012 0.01994 0.08582 0.00000 0.08652 4.64664 R82 4.94198 0.00645 0.10284 0.00000 0.10365 5.04563 R83 7.12157 0.02543 0.08180 0.00000 0.08158 7.20315 R84 4.51140 0.02505 0.06208 0.00000 0.06278 4.57418 R85 7.14949 0.02087 0.07957 0.00000 0.07936 7.22885 R86 4.96668 0.00680 0.10438 0.00000 0.10512 5.07181 R87 7.16404 0.01037 0.07532 0.00000 0.07460 7.23864 R88 4.54456 0.02302 0.06737 0.00000 0.06800 4.61255 R89 7.07342 0.02396 0.07455 0.00000 0.07443 7.14785 R90 4.46584 0.02889 0.06130 0.00000 0.06198 4.52783 R91 7.03767 0.02465 0.08698 0.00000 0.08691 7.12459 R92 4.61556 0.02452 0.07328 0.00000 0.07395 4.68951 R93 7.11598 0.02676 0.08041 0.00000 0.08037 7.19635 R94 4.91386 0.00935 0.09618 0.00000 0.09695 5.01081 R95 4.46580 0.02622 0.05089 0.00000 0.05146 4.51726 R96 4.68163 0.02450 0.08044 0.00000 0.08139 4.76302 R97 7.06076 0.02117 0.08362 0.00000 0.08478 7.14554 R98 7.07070 0.03134 0.07795 0.00000 0.07772 7.14841 R99 4.51665 0.00949 0.04000 0.00000 0.03107 4.54772 R100 4.20050 0.02425 0.04340 0.00000 0.04306 4.24356 R101 7.30476 0.04169 0.08943 0.00000 0.08876 7.39352 R102 7.22313 0.03897 0.08571 0.00000 0.08539 7.30852 R103 7.15019 0.03603 0.07563 0.00000 0.07502 7.22521 R104 4.43438 0.02893 0.06284 0.00000 0.06480 4.49918 R105 4.61981 0.03014 0.07517 0.00000 0.07622 4.69603 R106 7.25559 0.03619 0.09333 0.00000 0.09479 7.35037 R107 6.36749 0.00906 0.05743 0.00000 0.05771 6.42520 R108 6.75408 0.01667 0.08810 0.00000 0.08682 6.84090 R109 4.55969 0.01720 0.07765 0.00000 0.07884 4.63853 R110 7.21447 0.03873 0.09453 0.00000 0.09415 7.30862 R111 6.38508 0.01998 0.05826 0.00000 0.05795 6.44303 R112 6.62801 0.02452 0.07841 0.00000 0.07814 6.70615 R113 4.35398 0.01518 0.06913 0.00000 0.06928 4.42326 R114 7.14547 0.03679 0.08402 0.00000 0.08367 7.22914 R115 7.14785 0.03728 0.08783 0.00000 0.08773 7.23559 R116 7.14116 0.02678 0.07141 0.00000 0.07123 7.21239 R117 6.62255 0.02604 0.07740 0.00000 0.07741 6.69996 R118 4.70700 0.01977 0.08601 0.00000 0.08676 4.79375 R119 4.09665 0.05828 0.01197 0.00000 0.01379 4.11044 R120 4.42210 0.01767 0.05440 0.00000 0.05447 4.47657 R121 4.25608 0.01965 0.03859 0.00000 0.03832 4.29440 R122 7.11419 0.03682 0.08188 0.00000 0.08083 7.19503 R123 5.11070 0.00353 0.15873 0.00000 0.15924 5.26994 R124 7.31145 0.02296 0.09383 0.00000 0.09307 7.40451 R125 4.30120 0.02296 0.05231 0.00000 0.05207 4.35327 R126 7.12177 0.03517 0.07776 0.00000 0.07733 7.19910 R127 4.55095 0.01507 0.06598 0.00000 0.06618 4.61712 R128 7.25797 0.02668 0.09046 0.00000 0.09065 7.34862 R129 4.42422 0.01672 0.05582 0.00000 0.05543 4.47965 R130 7.16213 0.03562 0.08116 0.00000 0.08087 7.24300 R131 4.41926 0.01741 0.04994 0.00000 0.04979 4.46906 R132 7.05694 0.03154 0.07473 0.00000 0.07452 7.13146 R133 7.32054 0.03797 0.07292 0.00000 0.07259 7.39313 R134 7.20446 0.03308 0.07819 0.00000 0.07796 7.28242 R135 7.27102 0.03285 0.08667 0.00000 0.08667 7.35768 R136 4.25444 0.05707 0.04169 0.00000 0.04310 4.29754 R137 4.26726 0.02224 0.04141 0.00000 0.04154 4.30880 R138 4.20721 0.02887 0.03477 0.00000 0.03454 4.24175 R139 7.23198 0.02189 0.09829 0.00000 0.09848 7.33047 R140 4.67532 0.02296 0.07976 0.00000 0.08052 4.75584 R141 7.17201 0.04211 0.08548 0.00000 0.08576 7.25777 R142 7.08714 0.02682 0.07546 0.00000 0.07552 7.16266 R143 4.25154 0.02165 0.03769 0.00000 0.03735 4.28889 R144 4.80157 0.01618 0.08933 0.00000 0.08986 4.89143 R145 7.20075 0.01701 0.08132 0.00000 0.08078 7.28153 R146 4.65120 0.02558 0.06363 0.00000 0.06404 4.71524 R147 7.32673 0.03482 0.08734 0.00000 0.08701 7.41374 R148 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D1864 0.72849 0.00055 0.00876 0.00000 0.00874 0.73723 D1865 -0.02874 -0.00002 0.00068 0.00000 0.00070 -0.02804 D1866 0.93869 0.00065 0.00115 0.00000 0.00120 0.93989 D1867 -0.48891 -0.00376 -0.01100 0.00000 -0.01083 -0.49974 D1868 1.67940 0.00107 0.01009 0.00000 0.01012 1.68952 D1869 -1.69110 -0.00188 -0.00731 0.00000 -0.00730 -1.69840 D1870 -0.72367 -0.00121 -0.00683 0.00000 -0.00680 -0.73047 D1871 -2.15128 -0.00562 -0.01899 0.00000 -0.01883 -2.17010 D1872 0.01704 -0.00079 0.00211 0.00000 0.00212 0.01916 D1873 0.95115 0.00132 0.00077 0.00000 0.00076 0.95191 D1874 0.14274 -0.00098 -0.00659 0.00000 -0.00659 0.13615 D1875 -0.02082 0.00042 -0.00140 0.00000 -0.00136 -0.02218 D1876 -1.71640 0.00036 -0.01080 0.00000 -0.01052 -1.72692 D1877 1.63825 0.00162 0.00683 0.00000 0.00675 1.64500 D1878 0.82984 -0.00068 -0.00053 0.00000 -0.00060 0.82924 D1879 0.66628 0.00072 0.00467 0.00000 0.00463 0.67091 D1880 -1.02930 0.00067 -0.00474 0.00000 -0.00453 -1.03383 D1881 0.53383 0.00209 0.00114 0.00000 0.00115 0.53497 D1882 -0.27458 -0.00022 -0.00621 0.00000 -0.00621 -0.28079 D1883 -0.43815 0.00118 -0.00102 0.00000 -0.00097 -0.43912 D1884 -2.13373 0.00113 -0.01043 0.00000 -0.01013 -2.14385 D1885 -0.80682 -0.00352 -0.00931 0.00000 -0.00926 -0.81608 D1886 -1.61523 -0.00582 -0.01666 0.00000 -0.01661 -1.63185 D1887 -1.77880 -0.00442 -0.01147 0.00000 -0.01137 -1.79017 D1888 2.80881 -0.00448 -0.02088 0.00000 -0.02053 2.78828 D1889 -0.65067 0.00031 0.00154 0.00000 0.00150 -0.64917 D1890 -1.45908 -0.00200 -0.00582 0.00000 -0.00585 -1.46493 D1891 -1.62264 -0.00060 -0.00063 0.00000 -0.00062 -1.62326 D1892 2.96496 -0.00065 -0.01003 0.00000 -0.00978 2.95519 D1893 1.78510 -0.00668 -0.01798 0.00000 -0.01769 1.76741 D1894 -0.02922 0.00047 -0.00010 0.00000 -0.00010 -0.02932 D1895 0.58127 -0.00042 0.00032 0.00000 0.00031 0.58158 D1896 -0.52146 0.00156 -0.00081 0.00000 -0.00070 -0.52216 D1897 0.94719 0.00054 0.00017 0.00000 0.00014 0.94733 D1898 -1.71955 -0.00297 -0.01349 0.00000 -0.01335 -1.73290 D1899 -1.55450 0.00151 0.00098 0.00000 0.00100 -1.55350 D1900 -1.58779 0.00116 0.00093 0.00000 0.00099 -1.58680 D1901 -0.97730 0.00027 0.00135 0.00000 0.00141 -0.97589 D1902 -2.08003 0.00225 0.00022 0.00000 0.00039 -2.07964 D1903 -0.61138 0.00123 0.00120 0.00000 0.00123 -0.61015 D1904 3.00506 -0.00229 -0.01246 0.00000 -0.01226 2.99281 D1905 -3.11307 0.00220 0.00201 0.00000 0.00209 -3.11098 D1906 -1.70760 -0.00175 -0.00934 0.00000 -0.00925 -1.71685 D1907 -1.09711 -0.00264 -0.00892 0.00000 -0.00884 -1.10595 D1908 -2.19984 -0.00066 -0.01005 0.00000 -0.00985 -2.20969 D1909 -0.73119 -0.00168 -0.00908 0.00000 -0.00902 -0.74020 D1910 2.88525 -0.00519 -0.02273 0.00000 -0.02250 2.86275 D1911 3.05031 -0.00071 -0.00827 0.00000 -0.00815 3.04215 D1912 -0.47869 -0.00109 -0.00021 0.00000 -0.00022 -0.47892 D1913 0.13180 -0.00198 0.00021 0.00000 0.00019 0.13199 D1914 -0.97093 0.00000 -0.00092 0.00000 -0.00083 -0.97176 D1915 0.49772 -0.00102 0.00006 0.00000 0.00001 0.49773 D1916 -2.16902 -0.00453 -0.01360 0.00000 -0.01348 -2.18250 D1917 -2.00397 -0.00005 0.00087 0.00000 0.00087 -2.00310 D1918 0.34585 0.00410 0.00953 0.00000 0.00952 0.35537 D1919 0.95635 0.00322 0.00995 0.00000 0.00993 0.96628 D1920 -0.14639 0.00519 0.00882 0.00000 0.00892 -0.13747 D1921 1.32227 0.00418 0.00980 0.00000 0.00975 1.33202 D1922 -1.34448 0.00066 -0.00385 0.00000 -0.00373 -1.34821 D1923 -1.17942 0.00515 0.01061 0.00000 0.01062 -1.16881 D1924 -0.94670 -0.00036 -0.00057 0.00000 -0.00055 -0.94725 D1925 0.37587 -0.00122 0.00009 0.00000 -0.00001 0.37586 D1926 -0.56870 0.00070 0.00149 0.00000 0.00150 -0.56720 D1927 0.01886 0.00009 0.00040 0.00000 0.00040 0.01926 D1928 1.55974 -0.00104 -0.00181 0.00000 -0.00182 1.55792 D1929 1.75054 0.00132 0.01455 0.00000 0.01434 1.76487 D1930 -0.44556 0.00229 0.00040 0.00000 0.00046 -0.44510 D1931 0.87701 0.00143 0.00105 0.00000 0.00100 0.87800 D1932 -0.06757 0.00335 0.00246 0.00000 0.00251 -0.06506 D1933 0.51999 0.00274 0.00137 0.00000 0.00141 0.52140 D1934 2.06088 0.00161 -0.00085 0.00000 -0.00082 2.06006 D1935 2.25167 0.00397 0.01551 0.00000 0.01534 2.26702 D1936 -1.29983 -0.00414 -0.01017 0.00000 -0.01012 -1.30995 D1937 0.02274 -0.00500 -0.00951 0.00000 -0.00959 0.01316 D1938 -0.92183 -0.00309 -0.00811 0.00000 -0.00807 -0.92991 D1939 -0.33427 -0.00370 -0.00920 0.00000 -0.00918 -0.34345 D1940 1.20661 -0.00482 -0.01141 0.00000 -0.01140 1.19521 D1941 1.39741 -0.00246 0.00495 0.00000 0.00476 1.40217 D1942 0.62312 -0.00116 -0.00105 0.00000 -0.00109 0.62203 D1943 1.94569 -0.00202 -0.00040 0.00000 -0.00055 1.94514 D1944 1.00111 -0.00011 0.00101 0.00000 0.00097 1.00208 D1945 1.58868 -0.00071 -0.00008 0.00000 -0.00014 1.58854 D1946 3.12956 -0.00184 -0.00230 0.00000 -0.00236 3.12720 D1947 -2.96283 0.00052 0.01406 0.00000 0.01380 -2.94903 D1948 0.73934 0.00106 0.01034 0.00000 0.01024 0.74958 D1949 2.06191 0.00020 0.01099 0.00000 0.01077 2.07268 D1950 1.11733 0.00211 0.01240 0.00000 0.01229 1.12962 D1951 1.70489 0.00150 0.01131 0.00000 0.01118 1.71608 D1952 -3.03741 0.00037 0.00910 0.00000 0.00896 -3.02845 D1953 -2.84661 0.00273 0.02545 0.00000 0.02512 -2.82149 D1954 1.20537 -0.00555 0.02122 0.00000 0.02156 1.22692 D1955 1.76735 0.00138 0.01315 0.00000 0.01338 1.78073 D1956 1.10181 -0.00726 0.01111 0.00000 0.01141 1.11323 D1957 1.66380 -0.00032 0.00303 0.00000 0.00324 1.66703 D1958 -0.06040 -0.00618 0.01288 0.00000 0.01362 -0.04679 D1959 0.50158 0.00075 0.00481 0.00000 0.00544 0.50702 D1960 -0.83126 -0.00532 0.00731 0.00000 0.00775 -0.82352 D1961 -0.26928 0.00162 -0.00076 0.00000 -0.00043 -0.26971 D1962 -0.51656 -0.00667 0.00997 0.00000 0.01030 -0.50626 D1963 0.04542 0.00026 0.00190 0.00000 0.00212 0.04754 D1964 -1.46700 -0.00492 0.00909 0.00000 0.00944 -1.45755 D1965 -0.90501 0.00202 0.00102 0.00000 0.00126 -0.90375 D1966 -1.08448 -0.00250 -0.00752 0.00000 -0.00738 -1.09186 D1967 -1.67143 -0.00178 -0.00686 0.00000 -0.00684 -1.67827 D1968 -0.67291 -0.00128 -0.00562 0.00000 -0.00548 -0.67840 D1969 0.62530 -0.00214 -0.00836 0.00000 -0.00817 0.61713 D1970 1.10695 0.00230 -0.00184 0.00000 -0.00178 1.10517 D1971 0.20286 -0.00242 0.00256 0.00000 0.00291 0.20577 D1972 -0.38409 -0.00171 0.00322 0.00000 0.00345 -0.38064 D1973 0.61443 -0.00121 0.00446 0.00000 0.00481 0.61924 D1974 1.91265 -0.00207 0.00173 0.00000 0.00212 1.91477 D1975 2.39430 0.00238 0.00824 0.00000 0.00851 2.40281 D1976 -1.03453 0.00029 -0.00098 0.00000 -0.00084 -1.03537 D1977 -1.62148 0.00100 -0.00032 0.00000 -0.00029 -1.62178 D1978 -0.62296 0.00151 0.00092 0.00000 0.00106 -0.62190 D1979 0.67525 0.00064 -0.00182 0.00000 -0.00163 0.67363 D1980 1.15690 0.00509 0.00470 0.00000 0.00476 1.16167 D1981 0.80962 0.00526 -0.00911 0.00000 -0.00978 0.79984 D1982 0.22267 0.00598 -0.00845 0.00000 -0.00924 0.21343 D1983 1.22119 0.00648 -0.00721 0.00000 -0.00788 1.21330 D1984 2.51940 0.00562 -0.00994 0.00000 -0.01057 2.50883 D1985 3.00105 0.01007 -0.00343 0.00000 -0.00418 2.99687 D1986 0.53568 -0.00025 -0.00217 0.00000 -0.00208 0.53360 D1987 -0.05127 0.00047 -0.00151 0.00000 -0.00154 -0.05280 D1988 0.94725 0.00097 -0.00026 0.00000 -0.00018 0.94707 D1989 2.24547 0.00011 -0.00300 0.00000 -0.00287 2.24260 D1990 2.72712 0.00456 0.00352 0.00000 0.00352 2.73064 D1991 3.03703 0.01302 -0.02173 0.00000 -0.02287 3.01416 D1992 -2.03276 0.01275 -0.01487 0.00000 -0.01684 -2.04960 D1993 3.07595 0.00040 -0.00158 0.00000 -0.00172 3.07423 D1994 1.90707 -0.00026 -0.00622 0.00000 -0.00627 1.90080 D1995 -2.03235 0.00210 0.00421 0.00000 0.00413 -2.02822 D1996 0.68468 0.00052 0.00472 0.00000 0.00473 0.68941 D1997 -3.05840 0.00701 0.00755 0.00000 0.00765 -3.05075 D1998 2.62507 -0.00114 0.00649 0.00000 0.00668 2.63175 D1999 1.35280 0.00099 0.00547 0.00000 0.00549 1.35830 D2000 1.64466 -0.00036 0.00498 0.00000 0.00499 1.64965 D2001 -0.04254 -0.00092 0.00028 0.00000 0.00023 -0.04231 D2002 2.49757 0.00556 0.00312 0.00000 0.00315 2.50072 D2003 1.89785 -0.00258 0.00206 0.00000 0.00218 1.90003 D2004 0.62558 -0.00045 0.00103 0.00000 0.00099 0.62658 D2005 0.91744 -0.00181 0.00055 0.00000 0.00049 0.91793 D2006 -2.58959 -0.00061 -0.00617 0.00000 -0.00631 -2.59590 D2007 -0.04948 0.00587 -0.00334 0.00000 -0.00339 -0.05287 D2008 -0.64920 -0.00227 -0.00439 0.00000 -0.00436 -0.65356 D2009 -1.92147 -0.00014 -0.00542 0.00000 -0.00554 -1.92701 D2010 -1.62961 -0.00150 -0.00590 0.00000 -0.00605 -1.63566 D2011 -1.89049 0.00131 -0.00037 0.00000 -0.00051 -1.89100 D2012 0.64962 0.00779 0.00246 0.00000 0.00241 0.65203 D2013 0.04990 -0.00035 0.00140 0.00000 0.00144 0.05134 D2014 -1.22236 0.00178 0.00038 0.00000 0.00025 -1.22211 D2015 -0.93050 0.00042 -0.00011 0.00000 -0.00026 -0.93076 D2016 -0.79100 -0.00086 -0.00321 0.00000 -0.00331 -0.79431 D2017 1.74911 0.00562 -0.00038 0.00000 -0.00039 1.74872 D2018 1.14939 -0.00252 -0.00144 0.00000 -0.00136 1.14803 D2019 -0.12287 -0.00039 -0.00246 0.00000 -0.00255 -0.12542 D2020 0.16899 -0.00175 -0.00295 0.00000 -0.00305 0.16593 D2021 -1.07520 -0.00006 0.00111 0.00000 0.00092 -1.07428 D2022 1.46491 0.00642 0.00394 0.00000 0.00384 1.46875 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0.00000 0.00335 -0.84043 D2041 1.57699 0.00076 0.00196 0.00000 0.00210 1.57909 D2042 -2.80656 -0.00164 0.00112 0.00000 0.00126 -2.80529 D2043 2.21175 -0.00048 0.00124 0.00000 0.00136 2.21311 D2044 2.50291 0.00193 0.00104 0.00000 0.00085 2.50376 D2045 -2.81796 0.00204 0.00169 0.00000 0.00149 -2.81647 D2046 0.03201 0.00174 0.00301 0.00000 0.00284 0.03485 D2047 0.61394 0.00325 0.00074 0.00000 0.00061 0.61455 D2048 1.88796 0.00091 0.00221 0.00000 0.00204 1.89000 D2049 1.60575 0.00172 0.00282 0.00000 0.00266 1.60841 D2050 -2.25667 0.00295 0.00157 0.00000 0.00141 -2.25525 D2051 -0.35703 0.00055 0.00073 0.00000 0.00057 -0.35645 D2052 -1.62190 0.00171 0.00085 0.00000 0.00067 -1.62124 D2053 1.84392 -0.00165 -0.00162 0.00000 -0.00189 1.84203 D2054 2.80623 -0.00154 -0.00097 0.00000 -0.00125 2.80498 D2055 -0.62699 -0.00184 0.00035 0.00000 0.00010 -0.62689 D2056 -0.04505 -0.00033 -0.00191 0.00000 -0.00213 -0.04718 D2057 1.22896 -0.00267 -0.00045 0.00000 -0.00070 1.22827 D2058 0.94675 -0.00186 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-0.00075 -0.00554 0.00000 -0.00550 -2.60766 D2906 -1.77772 -0.00126 -0.00571 0.00000 -0.00575 -1.78346 D2907 -0.78480 -0.00175 -0.00587 0.00000 -0.00588 -0.79068 D2908 -1.97020 -0.00030 -0.00260 0.00000 -0.00262 -1.97282 D2909 0.00076 -0.00175 0.00054 0.00000 0.00049 0.00125 D2910 -0.43224 0.00102 -0.00023 0.00000 -0.00017 -0.43241 D2911 -1.54441 0.00197 -0.00060 0.00000 -0.00052 -1.54493 D2912 0.88713 0.00088 -0.00169 0.00000 -0.00170 0.88544 D2913 0.22846 0.00068 0.00109 0.00000 0.00106 0.22952 D2914 -0.01611 0.00082 -0.00069 0.00000 -0.00067 -0.01679 D2915 -1.64899 -0.00138 -0.00940 0.00000 -0.00940 -1.65840 D2916 0.26151 0.00162 0.00663 0.00000 0.00664 0.26815 D2917 -0.85066 0.00258 0.00626 0.00000 0.00630 -0.84436 D2918 1.58089 0.00148 0.00517 0.00000 0.00512 1.58600 D2919 0.92221 0.00129 0.00795 0.00000 0.00788 0.93008 D2920 0.67764 0.00143 0.00617 0.00000 0.00614 0.68378 D2921 -0.95524 -0.00078 -0.00255 0.00000 -0.00259 -0.95783 D2922 1.65267 -0.00582 -0.01462 0.00000 -0.01420 1.63847 Item Value Threshold Converged? Maximum Force 0.058281 0.000450 NO RMS Force 0.006002 0.000300 NO Maximum Displacement 0.187104 0.001800 NO RMS Displacement 0.015114 0.001200 NO Predicted change in Energy=-3.009918D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.329765 2.006692 -3.229828 2 34 0 -1.882894 2.139344 -3.416789 3 48 0 -1.394181 4.030450 -1.970623 4 48 0 -1.197194 0.107614 -2.193885 5 34 0 -5.421974 4.251835 -2.184831 6 34 0 -5.390843 -0.008745 -2.318842 7 48 0 -4.399489 3.759963 0.214876 8 48 0 -4.378568 -0.064936 0.046265 9 34 0 -2.052993 4.074306 0.346689 10 34 0 -1.923752 -0.019451 0.048293 11 48 0 -1.184583 1.877313 1.251370 12 34 0 -5.508557 1.830659 1.350115 13 48 0 -4.293034 1.696407 3.423978 14 34 0 -5.372830 -2.177667 1.055255 15 34 0 -1.898513 1.869940 3.705789 16 48 0 -1.134965 -1.969102 1.084320 17 48 0 -1.075554 -0.301460 4.410081 18 34 0 -1.836806 -2.365955 3.431422 19 34 0 -5.229485 -0.317715 4.927978 20 48 0 -4.278623 -2.151987 3.236714 21 48 0 -4.177092 -3.904224 -0.146887 22 34 0 -1.772457 -4.166614 -0.057731 23 48 0 -1.057687 -3.764174 -2.356629 24 34 0 -5.134758 -4.199152 -2.636692 25 48 0 -4.155330 -1.849784 -3.379796 26 34 0 -1.785690 -1.910251 -3.688508 27 48 0 1.479394 2.096209 -3.280889 28 34 0 3.979145 2.287010 -3.541044 29 48 0 4.443134 4.129731 -2.106608 30 48 0 4.622826 0.247883 -2.274941 31 34 0 1.054508 3.993889 -1.863228 32 34 0 1.216849 0.094509 -2.297543 33 48 0 1.680058 3.842445 0.214521 34 48 0 1.885429 0.048124 -0.025424 35 34 0 4.453856 4.098037 0.347769 36 34 0 4.326330 0.130564 0.043925 37 48 0 5.042521 2.028680 1.084677 38 34 0 1.131034 1.876128 1.281748 39 48 0 1.940553 1.768232 3.399305 40 34 0 1.220790 -1.932546 1.082758 41 34 0 4.515638 1.986454 3.545227 42 48 0 5.029067 -1.808787 0.929059 43 48 0 5.167916 -0.198945 4.148736 44 34 0 4.564716 -2.237023 3.200536 45 34 0 1.352106 -0.258309 4.730792 46 48 0 1.991699 -2.150009 3.209204 47 48 0 1.958636 -3.804238 -0.095134 48 34 0 4.414404 -3.990768 -0.189939 49 48 0 5.006663 -3.544894 -2.459887 50 34 0 1.411096 -3.907153 -2.563788 51 48 0 1.924733 -1.694447 -3.507001 52 34 0 4.347692 -1.752277 -3.810760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0076062 0.0053238 0.0053129 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9830.2956565251 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32210 LenP2D= 68636. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1490.44954316 A.U. after 21 cycles Convg = 0.5621D-08 -V/T = 2.2997 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32210 LenP2D= 68636. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.030247654 -0.022704323 -0.036051333 2 34 -0.033222172 -0.057262571 0.030310460 3 48 0.018909699 -0.035351838 -0.032989612 4 48 -0.034921468 -0.023204295 -0.037132916 5 34 -0.000957553 -0.010647446 0.004596578 6 34 -0.001250756 -0.001124725 -0.045542366 7 48 -0.001711600 -0.024262158 -0.058315347 8 48 0.003078535 -0.004406862 -0.034991662 9 34 0.063370107 0.012607327 0.048289568 10 34 0.001787313 -0.006454893 -0.020180169 11 48 0.049689474 0.001889092 -0.066582799 12 34 0.000767631 -0.015643921 -0.049315580 13 48 0.009670655 0.038677766 -0.030956329 14 34 0.003148892 0.001046569 -0.055128643 15 34 0.056503677 -0.010147495 0.036345783 16 48 -0.031229002 0.036742702 -0.049889134 17 48 0.019088819 0.023757801 -0.021481399 18 34 -0.036998330 0.056244415 0.018358618 19 34 0.003259363 0.010177564 -0.001089339 20 48 0.030997246 0.023230072 -0.027580114 21 48 -0.038374861 -0.013147197 -0.032809291 22 34 -0.020180847 0.052051125 0.037777680 23 48 -0.031086174 0.013484069 -0.017698761 24 34 -0.010308093 0.002832770 -0.002839498 25 48 -0.026359504 0.011390087 -0.045455563 26 34 -0.013340495 -0.065430671 0.042385941 27 48 0.012349143 -0.104210983 -0.006921336 28 34 -0.044475260 -0.051952829 0.027078333 29 48 0.032082438 -0.021948774 0.008444237 30 48 -0.033915440 -0.045649914 0.025299786 31 34 -0.003644468 -0.141283558 0.000843346 32 34 -0.000918153 0.040323581 -0.005790797 33 48 0.109008096 0.044313671 0.063864009 34 48 -0.000511699 -0.003788508 0.003718598 35 34 0.088411456 -0.056992370 -0.010446859 36 34 -0.003012492 -0.027041821 -0.003085732 37 48 0.034405028 0.043850703 0.060772930 38 34 -0.014030997 -0.002103555 0.017604276 39 48 0.057371642 0.068730557 0.025508506 40 34 -0.007545537 -0.022287714 0.003188037 41 34 0.066409766 -0.015152527 0.011331536 42 48 -0.068956186 0.041904688 0.052574204 43 48 0.032064361 0.034161883 0.026979869 44 34 -0.044657585 0.087191055 0.001789431 45 34 0.023907768 0.046347833 0.034340146 46 48 0.030172690 0.087635415 0.017748571 47 48 -0.066951010 0.012088775 -0.014393157 48 34 -0.017737872 0.059159111 0.037813429 49 48 -0.042195079 0.017218982 0.019679109 50 34 -0.053284263 0.013043777 0.021169237 51 48 -0.083787315 -0.019416762 -0.012974450 52 34 -0.011137242 -0.078483681 0.041829971 ------------------------------------------------------------------- Cartesian Forces: Max 0.141283558 RMS 0.039262184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056278093 RMS 0.005204965 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99895. Iteration 1 RMS(Cart)= 0.01510356 RMS(Int)= 0.00046277 Iteration 2 RMS(Cart)= 0.00008699 RMS(Int)= 0.00036991 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00036990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64416 0.02191 0.06826 0.00000 0.06864 4.71280 R2 7.14578 0.01760 0.07733 0.00000 0.07715 7.22293 R3 7.19405 0.01823 0.08263 0.00000 0.08251 7.27656 R4 5.11471 -0.00036 0.11183 0.00000 0.11307 5.22778 R5 4.63571 0.01640 0.07133 0.00000 0.07210 4.70781 R6 7.30540 0.00690 0.08446 0.00000 0.08404 7.38944 R7 7.32542 0.01518 0.08577 0.00000 0.08522 7.41064 R8 7.30064 0.02003 0.08534 0.00000 0.08532 7.38596 R9 4.59266 0.01831 0.06650 0.00000 0.06742 4.66009 R10 4.66483 0.02240 0.07152 0.00000 0.07219 4.73702 R11 6.35951 0.01238 0.05006 0.00000 0.04964 6.40915 R12 7.43441 0.02558 0.09370 0.00000 0.09404 7.52844 R13 7.04071 0.02100 0.07433 0.00000 0.07389 7.11460 R14 4.55337 0.02615 0.06195 0.00000 0.06218 4.61556 R15 7.33378 0.02959 0.08972 0.00000 0.08950 7.42328 R16 6.99850 0.02180 0.08616 0.00000 0.08645 7.08495 R17 4.63232 0.01346 0.06683 0.00000 0.06746 4.69978 R18 7.13635 0.03379 0.07656 0.00000 0.07587 7.21222 R19 7.36004 0.02451 0.09348 0.00000 0.09329 7.45333 R20 4.46047 0.01515 0.05024 0.00000 0.05011 4.51058 R21 7.31931 0.02653 0.08570 0.00000 0.08543 7.40474 R22 7.33429 0.02553 0.08305 0.00000 0.08271 7.41700 R23 7.32782 0.02234 0.08290 0.00000 0.08263 7.41045 R24 7.06777 0.01629 0.07663 0.00000 0.07621 7.14398 R25 4.87388 0.01059 0.09394 0.00000 0.09458 4.96846 R26 6.62758 0.02618 0.06750 0.00000 0.06698 6.69456 R27 4.56615 0.01635 0.06126 0.00000 0.06137 4.62752 R28 7.12312 0.02478 0.07975 0.00000 0.07954 7.20267 R29 7.24979 0.02558 0.07562 0.00000 0.07570 7.32548 R30 5.01615 0.00454 0.10338 0.00000 0.10435 5.12050 R31 4.86273 0.01616 0.08786 0.00000 0.08840 4.95113 R32 4.64486 0.01609 0.07252 0.00000 0.07339 4.71825 R33 7.23514 0.01138 0.09052 0.00000 0.09048 7.32562 R34 4.48078 0.02647 0.05911 0.00000 0.05955 4.54032 R35 7.30772 0.01910 0.08610 0.00000 0.08571 7.39343 R36 4.72092 0.01188 0.09351 0.00000 0.09457 4.81549 R37 7.21270 0.02208 0.08772 0.00000 0.08718 7.29988 R38 4.63973 0.01244 0.06652 0.00000 0.06646 4.70618 R39 7.42211 0.02485 0.09394 0.00000 0.09364 7.51575 R40 4.84381 0.01751 0.08705 0.00000 0.08779 4.93161 R41 7.20047 0.01445 0.07815 0.00000 0.07765 7.27812 R42 4.80684 0.01888 0.08388 0.00000 0.08457 4.89141 R43 7.37341 0.02544 0.09412 0.00000 0.09401 7.46742 R44 7.20696 0.01481 0.07957 0.00000 0.07903 7.28598 R45 7.27435 0.01457 0.07806 0.00000 0.07759 7.35194 R46 7.31239 0.01329 0.08017 0.00000 0.07972 7.39211 R47 4.78043 0.01541 0.08654 0.00000 0.08705 4.86748 R48 4.46851 0.01632 0.05236 0.00000 0.05219 4.52069 R49 4.43046 0.01850 0.04880 0.00000 0.04854 4.47900 R50 7.17484 0.01498 0.07898 0.00000 0.07865 7.25349 R51 4.83043 0.01461 0.08381 0.00000 0.08428 4.91471 R52 7.27613 0.02626 0.08335 0.00000 0.08303 7.35916 R53 7.25428 0.02402 0.07975 0.00000 0.07935 7.33364 R54 6.85087 0.02981 0.06853 0.00000 0.06807 6.91894 R55 7.17128 0.02558 0.08240 0.00000 0.08222 7.25350 R56 4.37626 0.02078 0.04528 0.00000 0.04511 4.42137 R57 7.16902 0.03149 0.07314 0.00000 0.07268 7.24170 R58 4.54966 0.02326 0.06563 0.00000 0.06658 4.61624 R59 4.56800 0.02116 0.05494 0.00000 0.05554 4.62354 R60 7.39558 0.02036 0.07852 0.00000 0.07826 7.47384 R61 5.06913 0.00394 0.10515 0.00000 0.10591 5.17504 R62 7.28107 0.00611 0.07694 0.00000 0.07622 7.35729 R63 4.61214 0.01813 0.07537 0.00000 0.07608 4.68821 R64 4.57295 0.01883 0.06639 0.00000 0.06725 4.64021 R65 4.58556 0.02304 0.06572 0.00000 0.06637 4.65193 R66 7.03152 0.02389 0.07862 0.00000 0.07845 7.10997 R67 4.68978 0.02113 0.06379 0.00000 0.06433 4.75412 R68 7.20797 0.01486 0.08801 0.00000 0.08784 7.29581 R69 7.19961 0.01473 0.08149 0.00000 0.08105 7.28066 R70 4.83258 0.01332 0.08478 0.00000 0.08532 4.91790 R71 7.33554 0.01985 0.08734 0.00000 0.08716 7.42270 R72 7.17686 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0.00100 0.00000 0.00102 -1.55248 D1900 -1.58680 0.00109 0.00099 0.00000 0.00105 -1.58574 D1901 -0.97589 0.00018 0.00140 0.00000 0.00145 -0.97444 D1902 -2.07964 0.00219 0.00039 0.00000 0.00056 -2.07908 D1903 -0.61015 0.00113 0.00123 0.00000 0.00126 -0.60889 D1904 2.99281 -0.00154 -0.01225 0.00000 -0.01205 2.98076 D1905 -3.11098 0.00202 0.00209 0.00000 0.00217 -3.10881 D1906 -1.71685 -0.00117 -0.00924 0.00000 -0.00915 -1.72600 D1907 -1.10595 -0.00208 -0.00883 0.00000 -0.00875 -1.11469 D1908 -2.20969 -0.00007 -0.00984 0.00000 -0.00964 -2.21933 D1909 -0.74020 -0.00113 -0.00901 0.00000 -0.00894 -0.74914 D1910 2.86275 -0.00380 -0.02248 0.00000 -0.02225 2.84050 D1911 3.04215 -0.00024 -0.00815 0.00000 -0.00803 3.03412 D1912 -0.47892 -0.00100 -0.00022 0.00000 -0.00024 -0.47916 D1913 0.13199 -0.00190 0.00019 0.00000 0.00016 0.13215 D1914 -0.97176 0.00011 -0.00082 0.00000 -0.00073 -0.97249 D1915 0.49773 -0.00095 0.00001 0.00000 -0.00003 0.49770 D1916 -2.18250 -0.00363 -0.01346 0.00000 -0.01334 -2.19584 D1917 -2.00310 -0.00007 0.00087 0.00000 0.00087 -2.00222 D1918 0.35537 0.00353 0.00951 0.00000 0.00949 0.36486 D1919 0.96628 0.00263 0.00992 0.00000 0.00989 0.97616 D1920 -0.13747 0.00464 0.00891 0.00000 0.00900 -0.12847 D1921 1.33202 0.00358 0.00974 0.00000 0.00969 1.34172 D1922 -1.34821 0.00091 -0.00373 0.00000 -0.00361 -1.35182 D1923 -1.16881 0.00446 0.01060 0.00000 0.01060 -1.15821 D1924 -0.94725 -0.00034 -0.00055 0.00000 -0.00053 -0.94777 D1925 0.37586 -0.00129 -0.00001 0.00000 -0.00010 0.37576 D1926 -0.56720 0.00057 0.00150 0.00000 0.00151 -0.56569 D1927 0.01926 0.00003 0.00040 0.00000 0.00040 0.01965 D1928 1.55792 -0.00095 -0.00182 0.00000 -0.00183 1.55609 D1929 1.76487 0.00053 0.01432 0.00000 0.01411 1.77898 D1930 -0.44510 0.00209 0.00046 0.00000 0.00051 -0.44459 D1931 0.87800 0.00114 0.00100 0.00000 0.00094 0.87894 D1932 -0.06506 0.00300 0.00251 0.00000 0.00256 -0.06250 D1933 0.52140 0.00246 0.00140 0.00000 0.00144 0.52284 D1934 2.06006 0.00148 -0.00081 0.00000 -0.00079 2.05927 D1935 2.26702 0.00296 0.01533 0.00000 0.01515 2.28217 D1936 -1.30995 -0.00347 -0.01011 0.00000 -0.01007 -1.32002 D1937 0.01316 -0.00443 -0.00957 0.00000 -0.00964 0.00352 D1938 -0.92991 -0.00257 -0.00806 0.00000 -0.00802 -0.93793 D1939 -0.34345 -0.00311 -0.00917 0.00000 -0.00914 -0.35259 D1940 1.19521 -0.00409 -0.01139 0.00000 -0.01137 1.18385 D1941 1.40217 -0.00261 0.00476 0.00000 0.00457 1.40674 D1942 0.62203 -0.00106 -0.00108 0.00000 -0.00112 0.62092 D1943 1.94514 -0.00202 -0.00055 0.00000 -0.00069 1.94445 D1944 1.00208 -0.00016 0.00096 0.00000 0.00093 1.00301 D1945 1.58854 -0.00070 -0.00014 0.00000 -0.00019 1.58834 D1946 3.12720 -0.00168 -0.00236 0.00000 -0.00242 3.12478 D1947 -2.94903 -0.00020 0.01379 0.00000 0.01352 -2.93551 D1948 0.74958 0.00054 0.01023 0.00000 0.01012 0.75969 D1949 2.07268 -0.00041 0.01076 0.00000 0.01055 2.08323 D1950 1.12962 0.00145 0.01227 0.00000 0.01216 1.14178 D1951 1.71608 0.00091 0.01117 0.00000 0.01104 1.72712 D1952 -3.02845 -0.00007 0.00895 0.00000 0.00882 -3.01963 D1953 -2.82149 0.00141 0.02510 0.00000 0.02475 -2.79674 D1954 1.22692 -0.00614 0.02153 0.00000 0.02176 1.24868 D1955 1.78073 0.00058 0.01336 0.00000 0.01351 1.79423 D1956 1.11323 -0.00725 0.01140 0.00000 0.01166 1.12489 D1957 1.66703 -0.00053 0.00323 0.00000 0.00341 1.67044 D1958 -0.04679 -0.00639 0.01361 0.00000 0.01427 -0.03252 D1959 0.50702 0.00034 0.00543 0.00000 0.00601 0.51303 D1960 -0.82352 -0.00515 0.00774 0.00000 0.00815 -0.81536 D1961 -0.26971 0.00157 -0.00043 0.00000 -0.00010 -0.26981 D1962 -0.50626 -0.00660 0.01029 0.00000 0.01058 -0.49568 D1963 0.04754 0.00012 0.00211 0.00000 0.00232 0.04986 D1964 -1.45755 -0.00489 0.00943 0.00000 0.00977 -1.44778 D1965 -0.90375 0.00183 0.00126 0.00000 0.00152 -0.90223 D1966 -1.09186 -0.00202 -0.00737 0.00000 -0.00722 -1.09908 D1967 -1.67827 -0.00140 -0.00683 0.00000 -0.00679 -1.68506 D1968 -0.67840 -0.00091 -0.00548 0.00000 -0.00532 -0.68372 D1969 0.61713 -0.00165 -0.00816 0.00000 -0.00795 0.60919 D1970 1.10517 0.00223 -0.00178 0.00000 -0.00170 1.10348 D1971 0.20577 -0.00253 0.00291 0.00000 0.00322 0.20899 D1972 -0.38064 -0.00191 0.00345 0.00000 0.00365 -0.37698 D1973 0.61924 -0.00142 0.00480 0.00000 0.00511 0.62435 D1974 1.91477 -0.00216 0.00211 0.00000 0.00249 1.91726 D1975 2.40281 0.00172 0.00850 0.00000 0.00874 2.41155 D1976 -1.03537 0.00031 -0.00084 0.00000 -0.00069 -1.03606 D1977 -1.62178 0.00093 -0.00029 0.00000 -0.00026 -1.62203 D1978 -0.62190 0.00142 0.00106 0.00000 0.00120 -0.62070 D1979 0.67363 0.00068 -0.00163 0.00000 -0.00142 0.67221 D1980 1.16167 0.00456 0.00476 0.00000 0.00483 1.16650 D1981 0.79984 0.00549 -0.00977 0.00000 -0.01027 0.78956 D1982 0.21343 0.00611 -0.00923 0.00000 -0.00984 0.20359 D1983 1.21330 0.00660 -0.00788 0.00000 -0.00838 1.20492 D1984 2.50883 0.00586 -0.01056 0.00000 -0.01100 2.49783 D1985 2.99687 0.00975 -0.00418 0.00000 -0.00475 2.99212 D1986 0.53360 -0.00022 -0.00208 0.00000 -0.00199 0.53161 D1987 -0.05280 0.00040 -0.00154 0.00000 -0.00156 -0.05437 D1988 0.94707 0.00089 -0.00018 0.00000 -0.00010 0.94697 D1989 2.24260 0.00015 -0.00287 0.00000 -0.00272 2.23987 D1990 2.73064 0.00403 0.00351 0.00000 0.00353 2.73417 D1991 3.01416 0.01377 -0.02285 0.00000 -0.02366 2.99050 D1992 -2.04960 0.01330 -0.01682 0.00000 -0.01850 -2.06810 D1993 3.07423 0.00052 -0.00172 0.00000 -0.00185 3.07239 D1994 1.90080 0.00013 -0.00627 0.00000 -0.00631 1.89449 D1995 -2.02822 0.00184 0.00413 0.00000 0.00406 -2.02416 D1996 0.68941 0.00027 0.00472 0.00000 0.00475 0.69416 D1997 -3.05075 0.00633 0.00764 0.00000 0.00770 -3.04305 D1998 2.63175 -0.00130 0.00667 0.00000 0.00683 2.63858 D1999 1.35830 0.00074 0.00549 0.00000 0.00552 1.36382 D2000 1.64965 -0.00048 0.00498 0.00000 0.00500 1.65465 D2001 -0.04231 -0.00087 0.00023 0.00000 0.00019 -0.04212 D2002 2.50072 0.00519 0.00315 0.00000 0.00314 2.50386 D2003 1.90003 -0.00244 0.00218 0.00000 0.00227 1.90230 D2004 0.62658 -0.00040 0.00099 0.00000 0.00097 0.62754 D2005 0.91793 -0.00162 0.00049 0.00000 0.00044 0.91837 D2006 -2.59590 -0.00021 -0.00630 0.00000 -0.00640 -2.60230 D2007 -0.05287 0.00585 -0.00338 0.00000 -0.00345 -0.05632 D2008 -0.65356 -0.00178 -0.00435 0.00000 -0.00432 -0.65788 D2009 -1.92701 0.00026 -0.00554 0.00000 -0.00562 -1.93263 D2010 -1.63566 -0.00096 -0.00604 0.00000 -0.00615 -1.64181 D2011 -1.89100 0.00128 -0.00051 0.00000 -0.00062 -1.89162 D2012 0.65203 0.00734 0.00241 0.00000 0.00233 0.65436 D2013 0.05134 -0.00029 0.00143 0.00000 0.00146 0.05280 D2014 -1.22211 0.00175 0.00025 0.00000 0.00015 -1.22195 D2015 -0.93076 0.00053 -0.00025 0.00000 -0.00037 -0.93113 D2016 -0.79431 -0.00062 -0.00331 0.00000 -0.00338 -0.79769 D2017 1.74872 0.00544 -0.00039 0.00000 -0.00044 1.74829 D2018 1.14803 -0.00219 -0.00136 0.00000 -0.00130 1.14673 D2019 -0.12542 -0.00015 -0.00254 0.00000 -0.00261 -0.12803 D2020 0.16593 -0.00136 -0.00305 0.00000 -0.00314 0.16280 D2021 -1.07428 -0.00004 0.00092 0.00000 0.00076 -1.07353 D2022 1.46875 0.00602 0.00383 0.00000 0.00371 1.47245 D2023 0.86805 -0.00161 0.00286 0.00000 0.00284 0.87089 D2024 -0.40540 0.00043 0.00168 0.00000 0.00153 -0.40386 D2025 -0.11404 -0.00079 0.00117 0.00000 0.00101 -0.11303 D2026 -0.63949 -0.00110 -0.00074 0.00000 -0.00066 -0.64015 D2027 0.32347 -0.00101 -0.00010 0.00000 -0.00003 0.32344 D2028 -3.10840 -0.00138 0.00124 0.00000 0.00134 -3.10707 D2029 -2.52870 0.00015 -0.00098 0.00000 -0.00085 -2.52955 D2030 -1.25325 -0.00213 0.00045 0.00000 0.00055 -1.25270 D2031 -1.53484 -0.00142 0.00107 0.00000 0.00117 -1.53367 D2032 0.88468 -0.00013 -0.00018 0.00000 -0.00007 0.88462 D2033 2.78348 -0.00243 -0.00102 0.00000 -0.00091 2.78257 D2034 1.51870 -0.00128 -0.00092 0.00000 -0.00084 1.51786 D2035 0.05492 -0.00034 0.00154 0.00000 0.00165 0.05657 D2036 1.01787 -0.00025 0.00218 0.00000 0.00228 1.02016 D2037 -2.41399 -0.00062 0.00352 0.00000 0.00365 -2.41035 D2038 -1.83429 0.00090 0.00130 0.00000 0.00146 -1.83283 D2039 -0.55884 -0.00137 0.00273 0.00000 0.00286 -0.55598 D2040 -0.84043 -0.00066 0.00335 0.00000 0.00348 -0.83695 D2041 1.57909 0.00063 0.00210 0.00000 0.00224 1.58134 D2042 -2.80529 -0.00167 0.00126 0.00000 0.00140 -2.80389 D2043 2.21311 -0.00052 0.00136 0.00000 0.00147 2.21458 D2044 2.50376 0.00178 0.00085 0.00000 0.00067 2.50443 D2045 -2.81647 0.00186 0.00149 0.00000 0.00130 -2.81517 D2046 0.03485 0.00149 0.00283 0.00000 0.00267 0.03751 D2047 0.61455 0.00302 0.00061 0.00000 0.00048 0.61503 D2048 1.89000 0.00074 0.00204 0.00000 0.00188 1.89188 D2049 1.60841 0.00145 0.00266 0.00000 0.00250 1.61091 D2050 -2.25525 0.00274 0.00141 0.00000 0.00126 -2.25399 D2051 -0.35645 0.00045 0.00057 0.00000 0.00042 -0.35603 D2052 -1.62124 0.00160 0.00066 0.00000 0.00049 -1.62075 D2053 1.84203 -0.00143 -0.00189 0.00000 -0.00215 1.83988 D2054 2.80498 -0.00134 -0.00124 0.00000 -0.00151 2.80347 D2055 -0.62689 -0.00171 0.00010 0.00000 -0.00014 -0.62703 D2056 -0.04718 -0.00018 -0.00213 0.00000 -0.00233 -0.04951 D2057 1.22827 -0.00246 -0.00070 0.00000 -0.00093 1.22734 D2058 0.94667 -0.00175 -0.00008 0.00000 -0.00031 0.94636 D2059 -2.91699 -0.00046 -0.00132 0.00000 -0.00155 -2.91854 D2060 -1.01819 -0.00275 -0.00216 0.00000 -0.00239 -1.02058 D2061 -2.28297 -0.00160 -0.00207 0.00000 -0.00232 -2.28529 D2062 0.75685 0.00055 0.00090 0.00000 0.00047 0.75732 D2063 1.71980 0.00063 0.00154 0.00000 0.00110 1.72091 D2064 -1.71206 0.00027 0.00289 0.00000 0.00247 -1.70960 D2065 -1.13236 0.00179 0.00066 0.00000 0.00028 -1.13208 D2066 0.14309 -0.00049 0.00209 0.00000 0.00168 0.14477 D2067 -0.13850 0.00022 0.00271 0.00000 0.00230 -0.13620 D2068 2.28102 0.00151 0.00147 0.00000 0.00106 2.28209 D2069 -2.10336 -0.00078 0.00063 0.00000 0.00022 -2.10314 D2070 2.91504 0.00037 0.00072 0.00000 0.00029 2.91533 D2071 -0.63570 -0.00086 -0.00155 0.00000 -0.00148 -0.63718 D2072 -2.56032 -0.00002 -0.00116 0.00000 -0.00102 -2.56134 D2073 3.09991 -0.00308 -0.00372 0.00000 -0.00360 3.09631 D2074 -1.31794 -0.00287 -0.00491 0.00000 -0.00477 -1.32271 D2075 0.05895 -0.00008 0.00084 0.00000 0.00095 0.05990 D2076 -1.86567 0.00077 0.00123 0.00000 0.00141 -1.86426 D2077 -2.48862 -0.00229 -0.00133 0.00000 -0.00117 -2.48979 D2078 -0.62329 -0.00208 -0.00252 0.00000 -0.00234 -0.62562 D2079 2.51049 0.00203 0.00041 0.00000 0.00025 2.51074 D2080 0.58587 0.00288 0.00081 0.00000 0.00071 0.58658 D2081 -0.03708 -0.00018 -0.00176 0.00000 -0.00187 -0.03895 D2082 1.82825 0.00003 -0.00295 0.00000 -0.00304 1.82521 D2083 1.84841 -0.00118 -0.00253 0.00000 -0.00278 1.84563 D2084 -0.07621 -0.00034 -0.00213 0.00000 -0.00232 -0.07853 D2085 -0.69916 -0.00340 -0.00469 0.00000 -0.00490 -0.70406 D2086 1.16617 -0.00319 -0.00588 0.00000 -0.00607 1.16010 D2087 0.76512 0.00047 0.00081 0.00000 0.00043 0.76555 D2088 -1.15950 0.00132 0.00121 0.00000 0.00088 -1.15861 D2089 -1.78245 -0.00174 -0.00135 0.00000 -0.00169 -1.78414 D2090 0.08288 -0.00153 -0.00254 0.00000 -0.00286 0.08002 D2091 -0.42021 -0.00167 -0.00481 0.00000 -0.00486 -0.42507 D2092 -1.55904 -0.00104 -0.00566 0.00000 -0.00563 -1.56467 D2093 -2.79822 -0.00056 -0.00302 0.00000 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0.00055 0.00000 0.00047 1.82202 D2888 0.63940 0.00035 0.00380 0.00000 0.00373 0.64313 D2889 2.61347 -0.00126 0.00691 0.00000 0.00680 2.62028 D2890 -0.63007 -0.00018 -0.00017 0.00000 -0.00015 -0.63022 D2891 0.19413 -0.00065 -0.00042 0.00000 -0.00047 0.19366 D2892 1.18691 -0.00116 -0.00056 0.00000 -0.00060 1.18631 D2893 0.00477 0.00011 0.00270 0.00000 0.00265 0.00742 D2894 1.97884 -0.00150 0.00581 0.00000 0.00573 1.98457 D2895 -1.89378 0.00016 0.00085 0.00000 0.00088 -1.89290 D2896 -1.06958 -0.00031 0.00060 0.00000 0.00056 -1.06902 D2897 -0.07680 -0.00082 0.00046 0.00000 0.00043 -0.07637 D2898 -1.25894 0.00045 0.00372 0.00000 0.00369 -1.25525 D2899 0.71513 -0.00116 0.00683 0.00000 0.00676 0.72189 D2900 -0.95745 -0.00020 0.00242 0.00000 0.00240 -0.95506 D2901 -0.13325 -0.00067 0.00217 0.00000 0.00208 -0.13118 D2902 0.85953 -0.00117 0.00203 0.00000 0.00195 0.86147 D2903 -0.32261 0.00009 0.00529 0.00000 0.00520 -0.31741 D2904 1.65146 -0.00151 0.00840 0.00000 0.00828 1.65973 D2905 -2.60766 -0.00040 -0.00549 0.00000 -0.00544 -2.61311 D2906 -1.78346 -0.00087 -0.00574 0.00000 -0.00576 -1.78923 D2907 -0.79068 -0.00137 -0.00588 0.00000 -0.00589 -0.79658 D2908 -1.97282 -0.00011 -0.00262 0.00000 -0.00264 -1.97546 D2909 0.00125 -0.00171 0.00049 0.00000 0.00044 0.00168 D2910 -0.43241 0.00101 -0.00017 0.00000 -0.00012 -0.43253 D2911 -1.54493 0.00193 -0.00052 0.00000 -0.00044 -1.54537 D2912 0.88544 0.00091 -0.00169 0.00000 -0.00169 0.88374 D2913 0.22952 0.00061 0.00106 0.00000 0.00103 0.23055 D2914 -0.01679 0.00083 -0.00067 0.00000 -0.00065 -0.01744 D2915 -1.65840 -0.00085 -0.00939 0.00000 -0.00939 -1.66779 D2916 0.26815 0.00123 0.00664 0.00000 0.00665 0.27480 D2917 -0.84436 0.00215 0.00629 0.00000 0.00633 -0.83804 D2918 1.58600 0.00114 0.00511 0.00000 0.00507 1.59107 D2919 0.93008 0.00083 0.00787 0.00000 0.00779 0.93788 D2920 0.68378 0.00105 0.00614 0.00000 0.00611 0.68989 D2921 -0.95783 -0.00063 -0.00259 0.00000 -0.00263 -0.96046 D2922 1.63847 -0.00456 -0.01418 0.00000 -0.01377 1.62470 Item Value Threshold Converged? Maximum Force 0.056278 0.000450 NO RMS Force 0.005205 0.000300 NO Maximum Displacement 0.186890 0.001800 NO RMS Displacement 0.015108 0.001200 NO Predicted change in Energy=-2.473603D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.373325 -1.692178 -3.456168 2 34 0 1.891539 -1.805367 -3.674099 3 48 0 1.407839 -3.858097 -2.395995 4 48 0 1.207796 0.116754 -2.217526 5 34 0 5.496699 -4.089160 -2.652677 6 34 0 5.478200 0.243173 -2.342581 7 48 0 4.444590 -3.811986 -0.171054 8 48 0 4.432578 0.058090 0.052611 9 34 0 2.069712 -4.160171 -0.064423 10 34 0 1.942556 0.014350 0.051157 11 48 0 1.195971 -2.018151 1.068209 12 34 0 5.601310 -1.985806 1.178250 13 48 0 4.340363 -2.058136 3.269205 14 34 0 5.465137 2.087461 1.283625 15 34 0 1.920189 -2.278920 3.552445 16 48 0 1.147172 1.869299 1.293855 17 48 0 1.090246 -0.149884 4.468056 18 34 0 1.846706 2.042667 3.704186 19 34 0 5.309592 -0.190391 5.021799 20 48 0 4.332145 1.829690 3.475594 21 48 0 4.225342 3.938013 0.250275 22 34 0 1.790574 4.218288 0.376805 23 48 0 1.071751 4.029002 -1.986172 24 34 0 5.208898 4.517524 -2.240401 25 48 0 4.199286 2.204613 -3.209243 26 34 0 1.806116 2.310295 -3.537778 27 48 0 -1.496154 -1.767996 -3.516161 28 34 0 -4.036278 -1.940512 -3.819579 29 48 0 -4.491328 -3.943896 -2.547938 30 48 0 -4.674895 -0.014626 -2.315199 31 34 0 -1.075138 -3.796425 -2.268434 32 34 0 -1.238571 0.143651 -2.322831 33 48 0 -1.697062 -3.885171 -0.176793 34 48 0 -1.907989 -0.044148 -0.028137 35 34 0 -4.553394 -4.173737 -0.062474 36 34 0 -4.383723 -0.134536 0.041219 37 48 0 -5.105612 -2.152811 0.881028 38 34 0 -1.143455 -2.017347 1.103327 39 48 0 -1.960123 -2.127893 3.238999 40 34 0 -1.236478 1.833458 1.291476 41 34 0 -4.580972 -2.376617 3.376292 42 48 0 -5.083203 1.725684 1.123094 43 48 0 -5.223089 -0.222724 4.187352 44 34 0 -4.638348 1.939247 3.454076 45 34 0 -1.371324 -0.228788 4.802294 46 48 0 -2.009018 1.835461 3.445067 47 48 0 -1.979733 3.836353 0.297177 48 34 0 -4.462508 4.054220 0.226621 49 48 0 -5.050610 3.815644 -2.108688 50 34 0 -1.434471 4.207509 -2.192482 51 48 0 -1.944463 2.065277 -3.354891 52 34 0 -4.395099 2.164263 -3.673895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0074105 0.0051900 0.0051797 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9707.8091033449 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32071 LenP2D= 68121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 3 Erem= -1423.81606123458 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1473.84268683103 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -1475.42641357554 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 3 Erem= -1485.18198416557 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 2 Erem= -1488.91381264627 Crem= 0.000D+00 Matrix for removal 4 Erem= -1490.07721800600 Crem= 0.000D+00 Matrix for removal 3 Erem= -1490.09626637030 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -1490.21849715466 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1490.69998704 A.U. after 36 cycles Convg = 0.5862D-08 -V/T = 2.3007 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 32071 LenP2D= 68121. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.029193365 -0.016937937 -0.032816324 2 34 -0.027526556 -0.047485670 0.027244388 3 48 0.014637953 -0.027676768 -0.030319646 4 48 -0.033857986 -0.023769879 -0.034725503 5 34 -0.004090947 -0.002399987 0.008715297 6 34 -0.000024810 -0.002143752 -0.033742077 7 48 -0.005816028 -0.021997475 -0.053945872 8 48 0.002175725 -0.003542003 -0.035000202 9 34 0.051998718 0.012522336 0.043517060 10 34 0.002055332 -0.006587255 -0.019746657 11 48 0.048735734 0.001536035 -0.064538848 12 34 0.000920698 -0.016282422 -0.037252935 13 48 0.004785570 0.036890918 -0.028930167 14 34 0.003878253 0.002353645 -0.041571751 15 34 0.045350146 -0.010365399 0.032721160 16 48 -0.030639797 0.036379178 -0.047395887 17 48 0.015467766 0.018305088 -0.018986609 18 34 -0.030152050 0.046608554 0.014017401 19 34 0.000170564 0.002653152 0.003514658 20 48 0.029532115 0.016946160 -0.023443669 21 48 -0.032648804 -0.016379411 -0.030618685 22 34 -0.015933083 0.041482005 0.033403558 23 48 -0.024710115 0.012702247 -0.013348996 24 34 -0.003540411 0.001793214 0.003887474 25 48 -0.022434869 0.015169229 -0.044104603 26 34 -0.008390140 -0.054786056 0.038311380 27 48 0.010260785 -0.094443387 -0.001436794 28 34 -0.037219127 -0.042035625 0.022130360 29 48 0.026955870 -0.014098012 0.005493921 30 48 -0.031881320 -0.042198022 0.019580163 31 34 -0.006733688 -0.133759925 -0.004546729 32 34 0.001312767 0.038848967 -0.006864031 33 48 0.102118313 0.048000947 0.063909756 34 48 -0.000136097 -0.004021882 0.004441558 35 34 0.075799183 -0.055876284 -0.012719715 36 34 -0.004243496 -0.030550353 -0.005296242 37 48 0.034410977 0.041801856 0.051296803 38 34 -0.013147305 -0.004298933 0.017523222 39 48 0.050708770 0.067455044 0.027262930 40 34 -0.008447552 -0.024581322 0.001184378 41 34 0.054673575 -0.014512278 0.007985077 42 48 -0.067988202 0.042241559 0.045082800 43 48 0.027639496 0.027179916 0.020138552 44 34 -0.037111268 0.077068521 -0.001168755 45 34 0.018082103 0.037519687 0.029714870 46 48 0.034045824 0.082000224 0.021129924 47 48 -0.063413392 0.006178808 -0.012138156 48 34 -0.012612147 0.049306394 0.034528928 49 48 -0.034335150 0.016612021 0.014540662 50 34 -0.042812583 0.013302240 0.016297654 51 48 -0.079686831 -0.014178071 -0.009925932 52 34 -0.005375851 -0.067949835 0.037010848 ------------------------------------------------------------------- Cartesian Forces: Max 0.133759925 RMS 0.035406224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053091365 RMS 0.004504663 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99891. Iteration 1 RMS(Cart)= 0.01509637 RMS(Int)= 0.00042245 Iteration 2 RMS(Cart)= 0.00007905 RMS(Int)= 0.00035522 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00035521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71280 0.01897 0.06856 0.00000 0.06898 4.78178 R2 7.22293 0.01414 0.07707 0.00000 0.07693 7.29986 R3 7.27656 0.01449 0.08242 0.00000 0.08229 7.35885 R4 5.22778 -0.00419 0.11295 0.00000 0.11409 5.34187 R5 4.70781 0.01227 0.07202 0.00000 0.07275 4.78056 R6 7.38944 0.00410 0.08395 0.00000 0.08348 7.47292 R7 7.41064 0.01151 0.08513 0.00000 0.08455 7.49519 R8 7.38596 0.01608 0.08523 0.00000 0.08519 7.47115 R9 4.66009 0.01533 0.06735 0.00000 0.06827 4.72836 R10 4.73702 0.01881 0.07211 0.00000 0.07276 4.80978 R11 6.40915 0.01016 0.04959 0.00000 0.04921 6.45836 R12 7.52844 0.02147 0.09394 0.00000 0.09426 7.62270 R13 7.11460 0.01747 0.07381 0.00000 0.07341 7.18801 R14 4.61556 0.02291 0.06212 0.00000 0.06236 4.67791 R15 7.42328 0.02537 0.08940 0.00000 0.08914 7.51242 R16 7.08495 0.01860 0.08636 0.00000 0.08665 7.17160 R17 4.69978 0.00985 0.06739 0.00000 0.06829 4.76807 R18 7.21222 0.03027 0.07579 0.00000 0.07502 7.28724 R19 7.45333 0.02018 0.09319 0.00000 0.09299 7.54632 R20 4.51058 0.01277 0.05006 0.00000 0.04992 4.56051 R21 7.40474 0.02281 0.08534 0.00000 0.08506 7.48980 R22 7.41700 0.02159 0.08262 0.00000 0.08227 7.49927 R23 7.41045 0.01858 0.08254 0.00000 0.08227 7.49273 R24 7.14398 0.01297 0.07613 0.00000 0.07571 7.21969 R25 4.96846 0.00723 0.09448 0.00000 0.09512 5.06358 R26 6.69456 0.02295 0.06691 0.00000 0.06644 6.76100 R27 4.62752 0.01354 0.06131 0.00000 0.06141 4.68893 R28 7.20267 0.02110 0.07946 0.00000 0.07924 7.28191 R29 7.32548 0.02226 0.07561 0.00000 0.07568 7.40116 R30 5.12050 -0.00017 0.10424 0.00000 0.10512 5.22562 R31 4.95113 0.01214 0.08830 0.00000 0.08881 5.03993 R32 4.71825 0.01281 0.07331 0.00000 0.07415 4.79240 R33 7.32562 0.00799 0.09038 0.00000 0.09031 7.41593 R34 4.54032 0.02346 0.05948 0.00000 0.05994 4.60026 R35 7.39343 0.01543 0.08561 0.00000 0.08519 7.47862 R36 4.81549 0.00800 0.09446 0.00000 0.09549 4.91097 R37 7.29988 0.01813 0.08709 0.00000 0.08655 7.38643 R38 4.70618 0.00936 0.06639 0.00000 0.06631 4.77249 R39 7.51575 0.02044 0.09354 0.00000 0.09322 7.60898 R40 4.93161 0.01332 0.08770 0.00000 0.08841 5.02002 R41 7.27812 0.01127 0.07756 0.00000 0.07706 7.35518 R42 4.89141 0.01443 0.08448 0.00000 0.08514 4.97654 R43 7.46742 0.02095 0.09391 0.00000 0.09376 7.56119 R44 7.28598 0.01120 0.07894 0.00000 0.07839 7.36438 R45 7.35194 0.01112 0.07750 0.00000 0.07702 7.42896 R46 7.39211 0.01025 0.07963 0.00000 0.07919 7.47130 R47 4.86748 0.01177 0.08695 0.00000 0.08744 4.95492 R48 4.52069 0.01397 0.05213 0.00000 0.05195 4.57265 R49 4.47900 0.01622 0.04849 0.00000 0.04823 4.52723 R50 7.25349 0.01154 0.07856 0.00000 0.07824 7.33173 R51 4.91471 0.01074 0.08419 0.00000 0.08468 4.99939 R52 7.35916 0.02243 0.08294 0.00000 0.08265 7.44181 R53 7.33364 0.02012 0.07927 0.00000 0.07889 7.41253 R54 6.91894 0.02605 0.06799 0.00000 0.06758 6.98651 R55 7.25350 0.02200 0.08213 0.00000 0.08197 7.33547 R56 4.42137 0.01864 0.04506 0.00000 0.04489 4.46627 R57 7.24170 0.02814 0.07260 0.00000 0.07218 7.31388 R58 4.61624 0.01959 0.06651 0.00000 0.06742 4.68366 R59 4.62354 0.01843 0.05548 0.00000 0.05607 4.67962 R60 7.47384 0.01700 0.07818 0.00000 0.07791 7.55176 R61 5.17504 -0.00079 0.10580 0.00000 0.10652 5.28156 R62 7.35729 0.00335 0.07614 0.00000 0.07543 7.43272 R63 4.68821 0.01385 0.07599 0.00000 0.07669 4.76490 R64 4.64021 0.01530 0.06718 0.00000 0.06803 4.70824 R65 4.65193 0.01969 0.06630 0.00000 0.06695 4.71888 R66 7.10997 0.02013 0.07836 0.00000 0.07818 7.18814 R67 4.75412 0.01772 0.06426 0.00000 0.06480 4.81891 R68 7.29581 0.01105 0.08775 0.00000 0.08757 7.38338 R69 7.28066 0.01106 0.08097 0.00000 0.08052 7.36118 R70 4.91790 0.01011 0.08523 0.00000 0.08576 5.00366 R71 7.42270 0.01618 0.08706 0.00000 0.08688 7.50958 R72 7.25590 0.02171 0.07895 0.00000 0.07876 7.33465 R73 4.50496 0.01482 0.05263 0.00000 0.05267 4.55762 R74 7.21826 0.02894 0.06615 0.00000 0.06595 7.28421 R75 7.23057 0.02275 0.07713 0.00000 0.07712 7.30769 R76 4.61457 0.01953 0.06367 0.00000 0.06426 4.67884 R77 7.41909 0.01480 0.08528 0.00000 0.08505 7.50415 R78 7.25218 0.01982 0.08054 0.00000 0.08013 7.33231 R79 4.69675 0.02340 0.06848 0.00000 0.06885 4.76560 R80 7.21904 0.02036 0.08106 0.00000 0.08092 7.29995 R81 4.73376 0.01280 0.08703 0.00000 0.08772 4.82148 R82 5.14994 -0.00191 0.10420 0.00000 0.10493 5.25487 R83 7.28443 0.01709 0.08118 0.00000 0.08095 7.36537 R84 4.63760 0.01832 0.06335 0.00000 0.06405 4.70165 R85 7.30792 0.01346 0.07898 0.00000 0.07876 7.38668 R86 5.17753 -0.00161 0.10561 0.00000 0.10630 5.28383 R87 7.31244 0.00404 0.07372 0.00000 0.07301 7.38545 R88 4.68111 0.01568 0.06848 0.00000 0.06910 4.75021 R89 7.22206 0.01683 0.07413 0.00000 0.07397 7.29603 R90 4.59041 0.02156 0.06252 0.00000 0.06317 4.65358 R91 7.21132 0.01621 0.08664 0.00000 0.08652 7.29784 R92 4.76405 0.01676 0.07446 0.00000 0.07512 4.83917 R93 7.27659 0.01839 0.08015 0.00000 0.08010 7.35669 R94 5.10839 -0.00034 0.09748 0.00000 0.09818 5.20658 R95 4.56922 0.02068 0.05191 0.00000 0.05247 4.62169 R96 4.84524 0.01671 0.08213 0.00000 0.08298 4.92822 R97 7.23127 0.01344 0.08564 0.00000 0.08650 7.31778 R98 7.22583 0.02323 0.07733 0.00000 0.07711 7.30293 R99 4.57009 0.01024 0.02235 0.00000 0.01431 4.58440 R100 4.28630 0.01940 0.04269 0.00000 0.04247 4.32876 R101 7.48154 0.03397 0.08793 0.00000 0.08733 7.56887 R102 7.39353 0.02998 0.08492 0.00000 0.08465 7.47819 R103 7.29957 0.02851 0.07428 0.00000 0.07373 7.37330 R104 4.56583 0.02143 0.06657 0.00000 0.06837 4.63420 R105 4.77320 0.02196 0.07709 0.00000 0.07810 4.85130 R106 7.44634 0.02596 0.09586 0.00000 0.09693 7.54327 R107 6.48323 0.00587 0.05796 0.00000 0.05844 6.54166 R108 6.92623 0.01136 0.08523 0.00000 0.08375 7.00998 R109 4.71834 0.01042 0.07973 0.00000 0.08073 4.79908 R110 7.40212 0.02886 0.09339 0.00000 0.09271 7.49483 R111 6.50061 0.01459 0.05752 0.00000 0.05721 6.55782 R112 6.78390 0.01726 0.07767 0.00000 0.07733 6.86124 R113 4.49257 0.00833 0.06924 0.00000 0.06932 4.56189 R114 7.31234 0.02864 0.08311 0.00000 0.08272 7.39506 R115 7.32309 0.02888 0.08741 0.00000 0.08723 7.41032 R116 7.28336 0.01950 0.07089 0.00000 0.07070 7.35406 R117 6.77730 0.01880 0.07726 0.00000 0.07726 6.85456 R118 4.88117 0.01169 0.08732 0.00000 0.08805 4.96922 R119 4.12706 0.05309 0.01660 0.00000 0.02015 4.14721 R120 4.53101 0.01227 0.05439 0.00000 0.05440 4.58541 R121 4.33241 0.01639 0.03797 0.00000 0.03772 4.37013 R122 7.27484 0.02877 0.07973 0.00000 0.07893 7.35378 R123 5.42946 -0.00159 0.15934 0.00000 0.15974 5.58920 R124 7.49682 0.01551 0.09221 0.00000 0.09169 7.58851 R125 4.40511 0.01692 0.05179 0.00000 0.05169 4.45680 R126 7.27603 0.02695 0.07684 0.00000 0.07660 7.35263 R127 4.68341 0.00879 0.06621 0.00000 0.06638 4.74979 R128 7.43934 0.01924 0.09062 0.00000 0.09077 7.53011 R129 4.53465 0.01187 0.05494 0.00000 0.05461 4.58926 R130 7.32349 0.02768 0.08040 0.00000 0.08011 7.40359 R131 4.51866 0.01192 0.04955 0.00000 0.04941 4.56808 R132 7.20569 0.02446 0.07415 0.00000 0.07394 7.27962 R133 7.46532 0.03008 0.07212 0.00000 0.07180 7.53712 R134 7.36006 0.02512 0.07756 0.00000 0.07733 7.43739 R135 7.44425 0.02460 0.08647 0.00000 0.08647 7.53072 R136 4.34196 0.04914 0.04438 0.00000 0.04572 4.38768 R137 4.35041 0.01836 0.04156 0.00000 0.04166 4.39207 R138 4.27602 0.02587 0.03424 0.00000 0.03403 4.31005 R139 7.42899 0.01423 0.09842 0.00000 0.09852 7.52751 R140 4.83699 0.01533 0.08106 0.00000 0.08173 4.91872 R141 7.34368 0.03375 0.08582 0.00000 0.08603 7.42971 R142 7.23812 0.01946 0.07538 0.00000 0.07539 7.31351 R143 4.32589 0.01795 0.03696 0.00000 0.03667 4.36256 R144 4.98170 0.00908 0.09017 0.00000 0.09067 5.07237 R145 7.36169 0.00940 0.08007 0.00000 0.07954 7.44122 R146 4.77962 0.01822 0.06431 0.00000 0.06473 4.84435 R147 7.50034 0.02533 0.08650 0.00000 0.08619 7.58653 R148 4.32362 0.02396 0.02956 0.00000 0.02935 4.35297 R149 4.45296 0.01364 0.04734 0.00000 0.04722 4.50018 R150 4.51537 0.02035 0.05714 0.00000 0.05781 4.57318 R151 6.86716 0.02423 0.05957 0.00000 0.05911 6.92627 R152 4.50254 0.03345 0.04713 0.00000 0.04774 4.55028 R153 7.28323 0.01968 0.07709 0.00000 0.07679 7.36001 R154 7.26220 0.01772 0.07660 0.00000 0.07656 7.33876 R155 4.85884 0.01148 0.08144 0.00000 0.08209 4.94093 R156 7.27321 0.01724 0.07739 0.00000 0.07757 7.35078 R157 4.45340 0.02319 0.05523 0.00000 0.05640 4.50980 R158 7.34745 0.01097 0.08292 0.00000 0.08260 7.43006 R159 4.97261 0.00892 0.10739 0.00000 0.10807 5.08068 R160 4.82152 0.01585 0.07719 0.00000 0.07755 4.89907 R161 7.04887 0.02875 0.06544 0.00000 0.06530 7.11416 R162 4.71168 0.02413 0.05408 0.00000 0.05443 4.76611 R163 7.37209 0.01405 0.06540 0.00000 0.06527 7.43736 R164 4.86709 0.01367 0.08459 0.00000 0.08537 4.95245 R165 7.67042 0.02308 0.08943 0.00000 0.08936 7.75978 R166 4.57316 0.01655 0.06055 0.00000 0.06120 4.63436 R167 7.13730 0.01366 0.06176 0.00000 0.06137 7.19867 R168 4.47455 0.02145 0.05376 0.00000 0.05426 4.52881 R169 4.70555 0.02030 0.05755 0.00000 0.05801 4.76355 R170 4.67385 0.02124 0.05792 0.00000 0.05834 4.73219 A1 1.97160 0.00037 0.00410 0.00000 0.00382 1.97542 A2 2.11258 0.00418 0.01441 0.00000 0.01412 2.12670 A3 1.63779 0.00371 0.00569 0.00000 0.00572 1.64352 A4 1.68452 0.00435 0.00785 0.00000 0.00785 1.69237 A5 1.57726 0.00065 0.00049 0.00000 0.00044 1.57769 A6 1.31140 -0.00070 0.00284 0.00000 0.00268 1.31408 A7 2.29205 0.00340 0.01124 0.00000 0.01112 2.30317 A8 1.58726 0.00205 0.00210 0.00000 0.00213 1.58939 A9 2.10936 0.00076 0.00091 0.00000 0.00092 2.11027 A10 2.27502 0.00005 0.00869 0.00000 0.00845 2.28347 A11 1.42615 0.00228 0.01095 0.00000 0.01077 1.43692 A12 1.57021 0.00102 0.00080 0.00000 0.00084 1.57105 A13 1.94248 -0.00074 -0.00043 0.00000 -0.00061 1.94187 A14 1.69180 -0.00030 0.00884 0.00000 0.00864 1.70044 A15 2.61316 -0.00018 0.00464 0.00000 0.00449 2.61765 A16 1.60833 0.00027 0.00362 0.00000 0.00366 1.61199 A17 2.08085 -0.00052 0.00011 0.00000 0.00015 2.08099 A18 1.69574 0.00165 0.00692 0.00000 0.00685 1.70258 A19 1.59183 -0.00129 -0.00043 0.00000 -0.00052 1.59130 A20 1.77437 0.00041 -0.00292 0.00000 -0.00297 1.77140 A21 2.45715 0.00108 -0.01166 0.00000 -0.01355 2.44360 A22 2.49227 -0.00049 -0.00253 0.00000 -0.00263 2.48964 A23 1.70912 0.00114 0.00759 0.00000 0.00750 1.71662 A24 2.14666 0.00440 0.01553 0.00000 0.01539 2.16204 A25 1.64863 0.00193 0.00459 0.00000 0.00451 1.65313 A26 1.77396 -0.00194 -0.01386 0.00000 -0.01545 1.75851 A27 2.05652 0.00057 -0.00275 0.00000 -0.00283 2.05368 A28 1.57260 -0.00179 0.00052 0.00000 0.00049 1.57309 A29 1.66518 0.00047 0.00785 0.00000 0.00775 1.67292 A30 1.49355 0.00413 -0.01479 0.00000 -0.01627 1.47728 A31 1.51094 0.00074 -0.00226 0.00000 -0.00233 1.50861 A32 2.48898 -0.00083 -0.00163 0.00000 -0.00170 2.48729 A33 2.45700 0.00687 -0.00683 0.00000 -0.00630 2.45069 A34 1.88878 -0.00069 -0.00101 0.00000 -0.00094 1.88784 A35 2.17009 -0.00111 0.00259 0.00000 0.00253 2.17261 A36 1.79738 0.00346 -0.00678 0.00000 -0.00558 1.79180 A37 1.22867 -0.00358 -0.00264 0.00000 -0.00252 1.22615 A38 1.53137 0.00092 -0.00147 0.00000 -0.00148 1.52989 A39 1.45987 0.00793 -0.01215 0.00000 -0.01209 1.44778 A40 1.60333 -0.00182 0.00047 0.00000 0.00039 1.60372 A41 1.58706 -0.00095 -0.00054 0.00000 -0.00063 1.58644 A42 2.10627 -0.00095 0.00033 0.00000 0.00027 2.10654 A43 2.11318 0.00049 -0.00011 0.00000 -0.00004 2.11314 A44 1.61414 0.00083 -0.00151 0.00000 -0.00142 1.61271 A45 1.83342 -0.00055 -0.00122 0.00000 -0.00119 1.83223 A46 2.51941 0.00054 -0.00089 0.00000 -0.00085 2.51856 A47 2.56254 -0.00064 -0.00069 0.00000 -0.00076 2.56178 A48 2.51539 0.00083 -0.00091 0.00000 -0.00084 2.51455 A49 1.67099 0.00241 0.00554 0.00000 0.00546 1.67645 A50 2.02131 0.00189 0.00668 0.00000 0.00661 2.02792 A51 1.64115 0.00198 0.00479 0.00000 0.00475 1.64590 A52 2.61883 0.00259 0.00627 0.00000 0.00620 2.62503 A53 2.51279 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-0.00051 -1.25353 D1828 0.00287 -0.00117 0.00325 0.00000 0.00326 0.00613 D1829 -0.47601 -0.00332 -0.00613 0.00000 -0.00607 -0.48208 D1830 -2.56660 -0.00339 -0.02470 0.00000 -0.02445 -2.59105 D1831 -1.70054 -0.00493 -0.00688 0.00000 -0.00688 -1.70741 D1832 2.51788 0.00256 0.02685 0.00000 0.02664 2.54452 D1833 2.03900 0.00042 0.01747 0.00000 0.01731 2.05631 D1834 -0.05159 0.00034 -0.00110 0.00000 -0.00107 -0.05267 D1835 0.81447 -0.00120 0.01672 0.00000 0.01650 0.83097 D1836 1.81506 -0.00326 -0.01646 0.00000 -0.01605 1.79900 D1837 0.00412 -0.00051 0.00136 0.00000 0.00133 0.00544 D1838 -0.70284 0.00058 -0.00735 0.00000 -0.00730 -0.71014 D1839 1.58258 0.00060 -0.00045 0.00000 -0.00046 1.58212 D1840 1.74237 0.00391 0.00835 0.00000 0.00837 1.75074 D1841 0.37120 -0.00214 -0.00007 0.00000 -0.00013 0.37107 D1842 -0.13752 -0.00013 0.00981 0.00000 0.00988 -0.12764 D1843 -0.84447 0.00096 0.00110 0.00000 0.00124 -0.84323 D1844 1.44094 0.00098 0.00800 0.00000 0.00809 1.44903 D1845 1.60074 0.00429 0.01680 0.00000 0.01692 1.61766 D1846 0.22957 -0.00176 0.00838 0.00000 0.00842 0.23799 D1847 -0.96277 -0.00129 0.00041 0.00000 0.00039 -0.96238 D1848 -1.66973 -0.00020 -0.00830 0.00000 -0.00824 -1.67797 D1849 0.61569 -0.00018 -0.00140 0.00000 -0.00140 0.61429 D1850 0.77549 0.00313 0.00740 0.00000 0.00744 0.78292 D1851 -0.59569 -0.00292 -0.00101 0.00000 -0.00107 -0.59675 D1852 1.71623 -0.00114 0.00927 0.00000 0.00900 1.72523 D1853 1.00927 -0.00005 0.00056 0.00000 0.00037 1.00964 D1854 -2.98850 -0.00003 0.00746 0.00000 0.00722 -2.98128 D1855 -2.82870 0.00328 0.01626 0.00000 0.01605 -2.81265 D1856 2.08331 -0.00277 0.00784 0.00000 0.00755 2.09086 D1857 0.47402 0.00268 0.01253 0.00000 0.01240 0.48642 D1858 1.44247 0.00323 0.01305 0.00000 0.01295 1.45542 D1859 -0.00904 0.00070 0.00119 0.00000 0.00124 -0.00780 D1860 2.20098 0.00299 0.02193 0.00000 0.02181 2.22279 D1861 -0.98101 -0.00043 -0.00069 0.00000 -0.00071 -0.98171 D1862 -0.01256 0.00012 -0.00016 0.00000 -0.00015 -0.01271 D1863 -1.46407 -0.00241 -0.01203 0.00000 -0.01187 -1.47593 D1864 0.74596 -0.00012 0.00871 0.00000 0.00870 0.75466 D1865 -0.02731 0.00000 0.00072 0.00000 0.00073 -0.02658 D1866 0.94114 0.00054 0.00125 0.00000 0.00129 0.94242 D1867 -0.51037 -0.00199 -0.01062 0.00000 -0.01043 -0.52080 D1868 1.69965 0.00031 0.01012 0.00000 0.01014 1.70979 D1869 -1.70568 -0.00121 -0.00727 0.00000 -0.00726 -1.71294 D1870 -0.73723 -0.00066 -0.00675 0.00000 -0.00671 -0.74394 D1871 -2.18873 -0.00319 -0.01861 0.00000 -0.01843 -2.20716 D1872 0.02129 -0.00090 0.00213 0.00000 0.00214 0.02343 D1873 0.95266 0.00115 0.00074 0.00000 0.00072 0.95338 D1874 0.12956 0.00006 -0.00658 0.00000 -0.00659 0.12297 D1875 -0.02349 0.00052 -0.00131 0.00000 -0.00127 -0.02476 D1876 -1.73714 0.00107 -0.01021 0.00000 -0.00994 -1.74709 D1877 1.65165 0.00091 0.00665 0.00000 0.00655 1.65820 D1878 0.82855 -0.00018 -0.00068 0.00000 -0.00076 0.82779 D1879 0.67550 0.00028 0.00459 0.00000 0.00455 0.68006 D1880 -1.03815 0.00084 -0.00431 0.00000 -0.00412 -1.04226 D1881 0.53612 0.00178 0.00114 0.00000 0.00113 0.53725 D1882 -0.28698 0.00069 -0.00619 0.00000 -0.00618 -0.29316 D1883 -0.44003 0.00115 -0.00091 0.00000 -0.00086 -0.44089 D1884 -2.15368 0.00170 -0.00982 0.00000 -0.00953 -2.16321 D1885 -0.82529 -0.00236 -0.00920 0.00000 -0.00916 -0.83445 D1886 -1.64839 -0.00345 -0.01652 0.00000 -0.01647 -1.66486 D1887 -1.80144 -0.00299 -0.01125 0.00000 -0.01115 -1.81259 D1888 2.76810 -0.00244 -0.02015 0.00000 -0.01983 2.74827 D1889 -0.64772 0.00008 0.00145 0.00000 0.00140 -0.64632 D1890 -1.47082 -0.00101 -0.00588 0.00000 -0.00592 -1.47673 D1891 -1.62386 -0.00055 -0.00061 0.00000 -0.00060 -1.62446 D1892 2.94567 0.00000 -0.00951 0.00000 -0.00927 2.93640 D1893 1.75003 -0.00436 -0.01736 0.00000 -0.01706 1.73297 D1894 -0.02942 0.00045 -0.00010 0.00000 -0.00010 -0.02951 D1895 0.58189 -0.00051 0.00030 0.00000 0.00029 0.58218 D1896 -0.52275 0.00154 -0.00059 0.00000 -0.00048 -0.52324 D1897 0.94744 0.00045 0.00011 0.00000 0.00008 0.94752 D1898 -1.74610 -0.00143 -0.01318 0.00000 -0.01304 -1.75914 D1899 -1.55248 0.00127 0.00101 0.00000 0.00103 -1.55145 D1900 -1.58574 0.00106 0.00105 0.00000 0.00111 -1.58464 D1901 -0.97444 0.00010 0.00145 0.00000 0.00150 -0.97294 D1902 -2.07908 0.00215 0.00056 0.00000 0.00072 -2.07836 D1903 -0.60889 0.00106 0.00126 0.00000 0.00129 -0.60760 D1904 2.98076 -0.00083 -0.01203 0.00000 -0.01184 2.96892 D1905 -3.10881 0.00188 0.00216 0.00000 0.00223 -3.10658 D1906 -1.72600 -0.00070 -0.00914 0.00000 -0.00904 -1.73504 D1907 -1.11469 -0.00165 -0.00874 0.00000 -0.00865 -1.12335 D1908 -2.21933 0.00039 -0.00963 0.00000 -0.00943 -2.22876 D1909 -0.74914 -0.00069 -0.00893 0.00000 -0.00886 -0.75801 D1910 2.84050 -0.00258 -0.02222 0.00000 -0.02199 2.81852 D1911 3.03412 0.00012 -0.00803 0.00000 -0.00792 3.02620 D1912 -0.47916 -0.00093 -0.00024 0.00000 -0.00026 -0.47941 D1913 0.13215 -0.00188 0.00016 0.00000 0.00013 0.13228 D1914 -0.97249 0.00016 -0.00073 0.00000 -0.00064 -0.97314 D1915 0.49770 -0.00092 -0.00003 0.00000 -0.00008 0.49762 D1916 -2.19584 -0.00281 -0.01333 0.00000 -0.01320 -2.20904 D1917 -2.00222 -0.00011 0.00087 0.00000 0.00087 -2.00136 D1918 0.36486 0.00296 0.00948 0.00000 0.00945 0.37431 D1919 0.97616 0.00201 0.00988 0.00000 0.00984 0.98601 D1920 -0.12847 0.00405 0.00899 0.00000 0.00907 -0.11941 D1921 1.34172 0.00297 0.00968 0.00000 0.00963 1.35135 D1922 -1.35182 0.00108 -0.00361 0.00000 -0.00349 -1.35531 D1923 -1.15821 0.00378 0.01059 0.00000 0.01058 -1.14763 D1924 -0.94777 -0.00028 -0.00053 0.00000 -0.00051 -0.94828 D1925 0.37576 -0.00133 -0.00010 0.00000 -0.00018 0.37557 D1926 -0.56569 0.00048 0.00151 0.00000 0.00153 -0.56416 D1927 0.01965 -0.00002 0.00039 0.00000 0.00039 0.02004 D1928 1.55609 -0.00086 -0.00183 0.00000 -0.00183 1.55426 D1929 1.77898 -0.00016 0.01409 0.00000 0.01388 1.79286 D1930 -0.44459 0.00194 0.00051 0.00000 0.00056 -0.44403 D1931 0.87894 0.00089 0.00094 0.00000 0.00089 0.87983 D1932 -0.06250 0.00270 0.00255 0.00000 0.00260 -0.05990 D1933 0.52284 0.00220 0.00144 0.00000 0.00146 0.52430 D1934 2.05927 0.00136 -0.00079 0.00000 -0.00076 2.05851 D1935 2.28217 0.00207 0.01513 0.00000 0.01495 2.29711 D1936 -1.32002 -0.00285 -0.01005 0.00000 -0.01001 -1.33002 D1937 0.00352 -0.00390 -0.00963 0.00000 -0.00968 -0.00616 D1938 -0.93793 -0.00208 -0.00801 0.00000 -0.00797 -0.94590 D1939 -0.35259 -0.00258 -0.00913 0.00000 -0.00911 -0.36170 D1940 1.18385 -0.00343 -0.01135 0.00000 -0.01133 1.17252 D1941 1.40674 -0.00272 0.00457 0.00000 0.00438 1.41112 D1942 0.62092 -0.00096 -0.00111 0.00000 -0.00114 0.61977 D1943 1.94445 -0.00201 -0.00069 0.00000 -0.00082 1.94363 D1944 1.00301 -0.00019 0.00093 0.00000 0.00090 1.00390 D1945 1.58834 -0.00069 -0.00019 0.00000 -0.00024 1.58810 D1946 3.12478 -0.00154 -0.00241 0.00000 -0.00246 3.12232 D1947 -2.93551 -0.00083 0.01351 0.00000 0.01324 -2.92227 D1948 0.75969 0.00012 0.01011 0.00000 0.01000 0.76969 D1949 2.08323 -0.00093 0.01053 0.00000 0.01032 2.09355 D1950 1.14178 0.00089 0.01215 0.00000 0.01204 1.15382 D1951 1.72712 0.00039 0.01103 0.00000 0.01090 1.73802 D1952 -3.01963 -0.00046 0.00881 0.00000 0.00868 -3.01095 D1953 -2.79674 0.00025 0.02473 0.00000 0.02438 -2.77235 D1954 1.24868 -0.00646 0.02174 0.00000 0.02186 1.27054 D1955 1.79423 -0.00005 0.01349 0.00000 0.01355 1.80779 D1956 1.12489 -0.00710 0.01165 0.00000 0.01185 1.13673 D1957 1.67044 -0.00069 0.00340 0.00000 0.00355 1.67398 D1958 -0.03252 -0.00638 0.01425 0.00000 0.01482 -0.01770 D1959 0.51303 0.00003 0.00601 0.00000 0.00652 0.51955 D1960 -0.81536 -0.00490 0.00814 0.00000 0.00851 -0.80685 D1961 -0.26981 0.00151 -0.00010 0.00000 0.00021 -0.26961 D1962 -0.49568 -0.00640 0.01057 0.00000 0.01082 -0.48487 D1963 0.04986 0.00000 0.00232 0.00000 0.00251 0.05238 D1964 -1.44778 -0.00479 0.00976 0.00000 0.01006 -1.43772 D1965 -0.90223 0.00162 0.00152 0.00000 0.00176 -0.90047 D1966 -1.09908 -0.00162 -0.00721 0.00000 -0.00706 -1.10614 D1967 -1.68506 -0.00106 -0.00678 0.00000 -0.00674 -1.69179 D1968 -0.68372 -0.00060 -0.00532 0.00000 -0.00517 -0.68889 D1969 0.60919 -0.00124 -0.00794 0.00000 -0.00771 0.60147 D1970 1.10348 0.00215 -0.00169 0.00000 -0.00161 1.10187 D1971 0.20899 -0.00261 0.00322 0.00000 0.00349 0.21248 D1972 -0.37698 -0.00205 0.00365 0.00000 0.00381 -0.37317 D1973 0.62435 -0.00159 0.00511 0.00000 0.00538 0.62973 D1974 1.91726 -0.00223 0.00249 0.00000 0.00284 1.92009 D1975 2.41155 0.00116 0.00873 0.00000 0.00894 2.42049 D1976 -1.03606 0.00028 -0.00069 0.00000 -0.00055 -1.03661 D1977 -1.62203 0.00084 -0.00026 0.00000 -0.00023 -1.62226 D1978 -0.62070 0.00130 0.00120 0.00000 0.00134 -0.61936 D1979 0.67221 0.00067 -0.00142 0.00000 -0.00120 0.67100 D1980 1.16650 0.00405 0.00483 0.00000 0.00490 1.17140 D1981 0.78956 0.00543 -0.01026 0.00000 -0.01062 0.77894 D1982 0.20359 0.00599 -0.00983 0.00000 -0.01030 0.19329 D1983 1.20492 0.00645 -0.00837 0.00000 -0.00874 1.19619 D1984 2.49783 0.00581 -0.01099 0.00000 -0.01128 2.48655 D1985 2.99212 0.00920 -0.00475 0.00000 -0.00517 2.98695 D1986 0.53161 -0.00023 -0.00199 0.00000 -0.00191 0.52970 D1987 -0.05437 0.00033 -0.00156 0.00000 -0.00158 -0.05595 D1988 0.94697 0.00079 -0.00010 0.00000 -0.00002 0.94695 D1989 2.23987 0.00015 -0.00272 0.00000 -0.00256 2.23731 D1990 2.73417 0.00353 0.00352 0.00000 0.00355 2.73771 D1991 2.99050 0.01390 -0.02363 0.00000 -0.02419 2.96631 D1992 -2.06810 0.01333 -0.01848 0.00000 -0.01992 -2.08802 D1993 3.07239 0.00063 -0.00184 0.00000 -0.00197 3.07042 D1994 1.89449 0.00045 -0.00630 0.00000 -0.00633 1.88816 D1995 -2.02416 0.00161 0.00405 0.00000 0.00399 -2.02017 D1996 0.69416 0.00004 0.00474 0.00000 0.00478 0.69893 D1997 -3.04305 0.00570 0.00769 0.00000 0.00770 -3.03535 D1998 2.63858 -0.00139 0.00682 0.00000 0.00695 2.64553 D1999 1.36382 0.00054 0.00552 0.00000 0.00556 1.36938 D2000 1.65465 -0.00055 0.00499 0.00000 0.00502 1.65967 D2001 -0.04212 -0.00082 0.00019 0.00000 0.00017 -0.04195 D2002 2.50386 0.00483 0.00313 0.00000 0.00309 2.50695 D2003 1.90230 -0.00226 0.00227 0.00000 0.00234 1.90464 D2004 0.62754 -0.00033 0.00096 0.00000 0.00095 0.62849 D2005 0.91837 -0.00142 0.00044 0.00000 0.00041 0.91878 D2006 -2.60230 0.00006 -0.00639 0.00000 -0.00645 -2.60874 D2007 -0.05632 0.00572 -0.00345 0.00000 -0.00352 -0.05984 D2008 -0.65788 -0.00138 -0.00431 0.00000 -0.00427 -0.66215 D2009 -1.93263 0.00055 -0.00562 0.00000 -0.00566 -1.93830 D2010 -1.64181 -0.00053 -0.00614 0.00000 -0.00620 -1.64801 D2011 -1.89162 0.00122 -0.00062 0.00000 -0.00070 -1.89232 D2012 0.65436 0.00688 0.00232 0.00000 0.00222 0.65659 D2013 0.05280 -0.00022 0.00146 0.00000 0.00148 0.05428 D2014 -1.22195 0.00172 0.00015 0.00000 0.00008 -1.22187 D2015 -0.93113 0.00063 -0.00037 0.00000 -0.00045 -0.93158 D2016 -0.79769 -0.00041 -0.00338 0.00000 -0.00343 -0.80112 D2017 1.74829 0.00525 -0.00044 0.00000 -0.00051 1.74778 D2018 1.14673 -0.00184 -0.00130 0.00000 -0.00125 1.14547 D2019 -0.12803 0.00009 -0.00261 0.00000 -0.00265 -0.13068 D2020 0.16280 -0.00100 -0.00313 0.00000 -0.00319 0.15961 D2021 -1.07353 -0.00003 0.00076 0.00000 0.00063 -1.07289 D2022 1.47245 0.00563 0.00370 0.00000 0.00356 1.47601 D2023 0.87089 -0.00147 0.00284 0.00000 0.00281 0.87370 D2024 -0.40386 0.00046 0.00153 0.00000 0.00142 -0.40245 D2025 -0.11303 -0.00062 0.00101 0.00000 0.00088 -0.11216 D2026 -0.64015 -0.00099 -0.00066 0.00000 -0.00059 -0.64074 D2027 0.32344 -0.00092 -0.00003 0.00000 0.00004 0.32348 D2028 -3.10707 -0.00133 0.00134 0.00000 0.00142 -3.10564 D2029 -2.52955 0.00018 -0.00085 0.00000 -0.00073 -2.53028 D2030 -1.25270 -0.00205 0.00055 0.00000 0.00065 -1.25205 D2031 -1.53367 -0.00140 0.00117 0.00000 0.00126 -1.53242 D2032 0.88462 -0.00010 -0.00007 0.00000 0.00004 0.88466 D2033 2.78257 -0.00227 -0.00091 0.00000 -0.00081 2.78176 D2034 1.51786 -0.00113 -0.00084 0.00000 -0.00075 1.51711 D2035 0.05657 -0.00041 0.00165 0.00000 0.00175 0.05832 D2036 1.02016 -0.00033 0.00228 0.00000 0.00237 1.02253 D2037 -2.41035 -0.00075 0.00364 0.00000 0.00376 -2.40659 D2038 -1.83283 0.00076 0.00146 0.00000 0.00161 -1.83122 D2039 -0.55598 -0.00146 0.00286 0.00000 0.00298 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D2815 1.87846 -0.00371 -0.00020 0.00000 -0.00037 1.87809 D2816 0.66616 -0.00131 -0.00202 0.00000 -0.00207 0.66409 D2817 2.63056 -0.00021 0.00607 0.00000 0.00591 2.63647 D2818 2.25578 -0.00237 -0.00094 0.00000 -0.00099 2.25478 D2819 1.17546 0.00177 0.01157 0.00000 0.01153 1.18699 D2820 2.35872 0.00052 0.01241 0.00000 0.01226 2.37098 D2821 1.14641 0.00292 0.01058 0.00000 0.01057 1.15698 D2822 3.11082 0.00402 0.01867 0.00000 0.01854 3.12936 D2823 2.73603 0.00186 0.01166 0.00000 0.01164 2.74768 D2824 0.01801 -0.00086 0.00070 0.00000 0.00068 0.01869 D2825 0.70034 0.00276 0.00448 0.00000 0.00450 0.70484 D2826 -0.65100 0.00001 -0.00276 0.00000 -0.00276 -0.65376 D2827 0.03133 0.00364 0.00102 0.00000 0.00106 0.03239 D2828 -0.96781 0.00161 0.00010 0.00000 0.00007 -0.96775 D2829 -0.28549 0.00523 0.00388 0.00000 0.00389 -0.28159 D2830 1.86719 0.00066 0.01634 0.00000 0.01610 1.88330 D2831 2.54952 0.00429 0.02012 0.00000 0.01992 2.56945 D2832 1.01757 -0.00054 -0.00108 0.00000 -0.00109 1.01648 D2833 1.69990 0.00308 0.00270 0.00000 0.00273 1.70263 D2834 -0.34959 0.00022 0.00023 0.00000 0.00015 -0.34944 D2835 -1.48310 0.00195 -0.00085 0.00000 -0.00084 -1.48393 D2836 0.02978 0.00018 0.00005 0.00000 0.00004 0.02982 D2837 0.25086 -0.00043 0.00081 0.00000 0.00079 0.25165 D2838 -1.64355 -0.00130 -0.00691 0.00000 -0.00689 -1.65044 D2839 0.98343 -0.00131 0.00083 0.00000 0.00079 0.98422 D2840 0.36263 0.00106 0.00737 0.00000 0.00726 0.36989 D2841 -0.77088 0.00279 0.00629 0.00000 0.00628 -0.76460 D2842 0.74199 0.00103 0.00720 0.00000 0.00716 0.74916 D2843 0.96308 0.00042 0.00796 0.00000 0.00791 0.97098 D2844 -0.93134 -0.00046 0.00023 0.00000 0.00022 -0.93111 D2845 1.69564 -0.00046 0.00797 0.00000 0.00791 1.70355 D2846 -0.01051 -0.00083 0.00019 0.00000 0.00019 -0.01032 D2847 2.85316 0.00108 0.00801 0.00000 0.00792 2.86108 D2848 2.39361 -0.00162 -0.00254 0.00000 -0.00257 2.39104 D2849 0.74753 -0.00060 0.00370 0.00000 0.00369 0.75122 D2850 1.21829 -0.00087 -0.00108 0.00000 -0.00107 1.21721 D2851 -1.21558 0.00063 -0.00109 0.00000 -0.00106 -1.21663 D2852 1.64809 0.00253 0.00673 0.00000 0.00667 1.65477 D2853 1.18854 -0.00017 -0.00382 0.00000 -0.00381 1.18473 D2854 -0.45753 0.00086 0.00242 0.00000 0.00244 -0.45509 D2855 0.01322 0.00059 -0.00236 0.00000 -0.00232 0.01090 D2856 -2.40875 0.00227 -0.00018 0.00000 -0.00012 -2.40887 D2857 0.45492 0.00418 0.00765 0.00000 0.00762 0.46253 D2858 -0.00464 0.00148 -0.00290 0.00000 -0.00287 -0.00751 D2859 -1.65071 0.00250 0.00333 0.00000 0.00338 -1.64733 D2860 -1.17996 0.00223 -0.00145 0.00000 -0.00137 -1.18133 D2861 -2.84009 -0.00416 -0.00609 0.00000 -0.00597 -2.84605 D2862 0.02358 -0.00226 0.00173 0.00000 0.00177 0.02535 D2863 -0.43597 -0.00496 -0.00882 0.00000 -0.00872 -0.44469 D2864 -2.08204 -0.00393 -0.00258 0.00000 -0.00247 -2.08451 D2865 -1.61129 -0.00421 -0.00736 0.00000 -0.00722 -1.61852 D2866 -0.66040 -0.00139 -0.00407 0.00000 -0.00409 -0.66448 D2867 2.20327 0.00051 0.00376 0.00000 0.00365 2.20692 D2868 1.74372 -0.00218 -0.00679 0.00000 -0.00684 1.73688 D2869 0.09764 -0.00116 -0.00056 0.00000 -0.00059 0.09706 D2870 0.56839 -0.00143 -0.00534 0.00000 -0.00534 0.56305 D2871 1.81202 -0.00390 -0.01661 0.00000 -0.01613 1.79590 D2872 0.42057 -0.00029 0.00298 0.00000 0.00296 0.42354 D2873 -0.25844 0.00051 -0.00534 0.00000 -0.00535 -0.26379 D2874 1.51913 -0.00099 0.00109 0.00000 0.00110 1.52022 D2875 0.84011 -0.00018 -0.00724 0.00000 -0.00722 0.83290 D2876 -0.02530 -0.00011 0.00074 0.00000 0.00077 -0.02452 D2877 -0.70431 0.00069 -0.00759 0.00000 -0.00754 -0.71185 D2878 -0.26259 0.00069 0.00077 0.00000 0.00081 -0.26178 D2879 -0.94160 0.00150 -0.00756 0.00000 -0.00751 -0.94910 D2880 -0.99514 -0.00029 0.00302 0.00000 0.00308 -0.99207 D2881 -1.67415 0.00051 -0.00531 0.00000 -0.00524 -1.67939 D2882 1.63099 0.00214 0.00710 0.00000 0.00713 1.63813 D2883 0.95198 0.00294 -0.00123 0.00000 -0.00118 0.95080 D2884 -1.79897 0.00449 0.01292 0.00000 0.01265 -1.78632 D2885 0.00549 0.00004 0.00092 0.00000 0.00091 0.00640 D2886 0.82937 -0.00041 0.00060 0.00000 0.00053 0.82990 D2887 1.82202 -0.00094 0.00047 0.00000 0.00040 1.82242 D2888 0.64313 0.00017 0.00373 0.00000 0.00365 0.64679 D2889 2.62028 -0.00159 0.00680 0.00000 0.00669 2.62697 D2890 -0.63022 -0.00009 -0.00015 0.00000 -0.00014 -0.63036 D2891 0.19366 -0.00054 -0.00047 0.00000 -0.00052 0.19314 D2892 1.18631 -0.00106 -0.00060 0.00000 -0.00065 1.18566 D2893 0.00742 0.00005 0.00265 0.00000 0.00260 0.01003 D2894 1.98457 -0.00172 0.00572 0.00000 0.00564 1.99021 D2895 -1.89290 0.00015 0.00088 0.00000 0.00091 -1.89199 D2896 -1.06902 -0.00030 0.00056 0.00000 0.00053 -1.06849 D2897 -0.07637 -0.00083 0.00043 0.00000 0.00040 -0.07597 D2898 -1.25525 0.00029 0.00368 0.00000 0.00365 -1.25160 D2899 0.72189 -0.00148 0.00675 0.00000 0.00669 0.72858 D2900 -0.95506 -0.00024 0.00240 0.00000 0.00237 -0.95268 D2901 -0.13118 -0.00069 0.00208 0.00000 0.00199 -0.12918 D2902 0.86147 -0.00122 0.00195 0.00000 0.00186 0.86334 D2903 -0.31741 -0.00011 0.00520 0.00000 0.00512 -0.31229 D2904 1.65973 -0.00187 0.00827 0.00000 0.00815 1.66789 D2905 -2.61311 -0.00004 -0.00544 0.00000 -0.00539 -2.61850 D2906 -1.78923 -0.00049 -0.00576 0.00000 -0.00577 -1.79500 D2907 -0.79658 -0.00102 -0.00589 0.00000 -0.00590 -0.80248 D2908 -1.97546 0.00009 -0.00264 0.00000 -0.00265 -1.97811 D2909 0.00168 -0.00167 0.00044 0.00000 0.00039 0.00207 D2910 -0.43253 0.00103 -0.00012 0.00000 -0.00006 -0.43260 D2911 -1.54537 0.00186 -0.00044 0.00000 -0.00036 -1.54573 D2912 0.88374 0.00090 -0.00169 0.00000 -0.00168 0.88206 D2913 0.23055 0.00054 0.00103 0.00000 0.00100 0.23154 D2914 -0.01744 0.00083 -0.00065 0.00000 -0.00063 -0.01807 D2915 -1.66779 -0.00040 -0.00938 0.00000 -0.00937 -1.67715 D2916 0.27480 0.00091 0.00664 0.00000 0.00664 0.28144 D2917 -0.83804 0.00174 0.00632 0.00000 0.00635 -0.83169 D2918 1.59107 0.00078 0.00506 0.00000 0.00502 1.59610 D2919 0.93788 0.00042 0.00778 0.00000 0.00770 0.94558 D2920 0.68989 0.00071 0.00610 0.00000 0.00607 0.69596 D2921 -0.96046 -0.00052 -0.00262 0.00000 -0.00266 -0.96312 D2922 1.62470 -0.00342 -0.01376 0.00000 -0.01335 1.61135 Item Value Threshold Converged? Maximum Force 0.053091 0.000450 NO RMS Force 0.004505 0.000300 NO Maximum Displacement 0.186584 0.001800 NO RMS Displacement 0.015100 0.001200 NO Predicted change in Energy=-2.000899D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.416731 -1.333374 -3.658136 2 34 0 1.900000 -1.420786 -3.905899 3 48 0 1.421487 -3.626070 -2.824948 4 48 0 1.218324 0.356294 -2.216082 5 34 0 5.571278 -3.858901 -3.129456 6 34 0 5.565700 0.494621 -2.339803 7 48 0 4.489454 -3.820892 -0.584858 8 48 0 4.486423 0.050388 0.058281 9 34 0 2.086190 -4.201580 -0.510906 10 34 0 1.961276 0.008676 0.053561 11 48 0 1.207396 -2.145261 0.858149 12 34 0 5.694426 -2.129625 0.977605 13 48 0 4.387629 -2.421319 3.063290 14 34 0 5.557683 1.965367 1.514454 15 34 0 1.941853 -2.693238 3.339942 16 48 0 1.159305 1.739305 1.503102 17 48 0 1.104965 -0.632992 4.476006 18 34 0 1.856390 1.667911 3.954995 19 34 0 5.389754 -0.740359 5.058657 20 48 0 4.385557 1.461757 3.689389 21 48 0 4.273281 3.927424 0.672921 22 34 0 1.808410 4.220041 0.843114 23 48 0 1.085588 4.265033 -1.564002 24 34 0 5.282802 4.807389 -1.781586 25 48 0 4.242965 2.559067 -2.987788 26 34 0 1.826392 2.716430 -3.329588 27 48 0 -1.512741 -1.394053 -3.725385 28 34 0 -4.093387 -1.540153 -4.071917 29 48 0 -4.538886 -3.696078 -2.991478 30 48 0 -4.726828 0.235951 -2.329875 31 34 0 -1.095531 -3.539195 -2.672013 32 34 0 -1.260377 0.398038 -2.321123 33 48 0 -1.713835 -3.884234 -0.594765 34 48 0 -1.930488 -0.040010 -0.030501 35 34 0 -4.652672 -4.205533 -0.506145 36 34 0 -4.441066 -0.139742 0.037577 37 48 0 -5.168464 -2.260073 0.651518 38 34 0 -1.155711 -2.145936 0.898235 39 48 0 -1.979410 -2.488640 3.027452 40 34 0 -1.252224 1.703954 1.499856 41 34 0 -4.646056 -2.769343 3.150058 42 48 0 -5.137228 1.614499 1.318185 43 48 0 -5.277817 -0.672138 4.179198 44 34 0 -4.712101 1.593728 3.688170 45 34 0 -1.390531 -0.752603 4.819384 46 48 0 -2.026275 1.475971 3.657390 47 48 0 -2.000959 3.823850 0.714697 48 34 0 -4.510708 4.070144 0.675098 49 48 0 -5.094590 4.059696 -1.706754 50 34 0 -1.458216 4.481566 -1.763417 51 48 0 -1.964335 2.438669 -3.150741 52 34 0 -4.442633 2.584047 -3.478992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0072226 0.0050616 0.0050516 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9588.6307859089 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31986 LenP2D= 67697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -1490.90278645 A.U. after 19 cycles Convg = 0.8961D-08 -V/T = 2.3015 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31986 LenP2D= 67697. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.028687414 -0.012234321 -0.030277993 2 34 -0.022159693 -0.038645427 0.023657731 3 48 0.010802313 -0.020909460 -0.026943903 4 48 -0.032772741 -0.024315094 -0.032345591 5 34 -0.006879861 0.003814147 0.012767382 6 34 -0.000038070 -0.002133777 -0.023187411 7 48 -0.009381607 -0.019668272 -0.050502652 8 48 0.001962574 -0.003084830 -0.034964042 9 34 0.041875810 0.011653951 0.038836018 10 34 0.002280274 -0.006414214 -0.019289836 11 48 0.047286732 0.001270652 -0.062036425 12 34 0.001194529 -0.016045597 -0.025483800 13 48 0.000669379 0.033988755 -0.027195410 14 34 0.003887713 0.002841198 -0.030366210 15 34 0.035535702 -0.009985136 0.029328112 16 48 -0.030025975 0.035721766 -0.044813085 17 48 0.012400644 0.013567457 -0.016533819 18 34 -0.024272192 0.037438438 0.009949678 19 34 -0.003709620 -0.002968712 0.007342219 20 48 0.028613007 0.012527909 -0.019817950 21 48 -0.028300158 -0.018033909 -0.027506189 22 34 -0.011610848 0.032232088 0.029292555 23 48 -0.018760091 0.011687977 -0.010434468 24 34 0.003126614 0.001581077 0.007784766 25 48 -0.018713731 0.017016421 -0.041546014 26 34 -0.004032694 -0.045263960 0.034604802 27 48 0.007144994 -0.086396714 0.003225208 28 34 -0.030829416 -0.032858613 0.017803074 29 48 0.022220870 -0.007302476 0.003290473 30 48 -0.029428415 -0.039634488 0.014948085 31 34 -0.007740665 -0.125771800 -0.009073310 32 34 0.002950998 0.037153470 -0.007632641 33 48 0.096035015 0.049779805 0.062421016 34 48 0.000392130 -0.004117828 0.005084692 35 34 0.064064187 -0.054047919 -0.014100705 36 34 -0.005341447 -0.033207896 -0.007218023 37 48 0.034851876 0.039286989 0.043105803 38 34 -0.013151706 -0.006167522 0.016800773 39 48 0.044743882 0.066156142 0.028595196 40 34 -0.009571271 -0.025503646 -0.000158032 41 34 0.043787319 -0.013561240 0.005090843 42 48 -0.066220413 0.042594649 0.038321894 43 48 0.023868879 0.021172753 0.014240484 44 34 -0.030413832 0.067367164 -0.003398743 45 34 0.012865161 0.029517280 0.025378750 46 48 0.037121730 0.076830483 0.023680498 47 48 -0.059678511 0.000568331 -0.009559623 48 34 -0.008427759 0.040431880 0.031261230 49 48 -0.027412613 0.015780700 0.009597808 50 34 -0.033283550 0.013339802 0.012124563 51 48 -0.075290736 -0.009067781 -0.006833506 52 34 -0.000922132 -0.057980653 0.032685726 ------------------------------------------------------------------- Cartesian Forces: Max 0.125771800 RMS 0.032082684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049342399 RMS 0.003893737 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99890. Iteration 1 RMS(Cart)= 0.01508831 RMS(Int)= 0.00038046 Iteration 2 RMS(Cart)= 0.00007003 RMS(Int)= 0.00033212 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00033211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78178 0.01617 0.06890 0.00000 0.06935 4.85113 R2 7.29986 0.01120 0.07685 0.00000 0.07674 7.37660 R3 7.35885 0.01130 0.08220 0.00000 0.08205 7.44090 R4 5.34187 -0.00762 0.11396 0.00000 0.11500 5.45687 R5 4.78056 0.00899 0.07267 0.00000 0.07337 4.85392 R6 7.47292 0.00177 0.08339 0.00000 0.08287 7.55579 R7 7.49519 0.00856 0.08446 0.00000 0.08387 7.57906 R8 7.47115 0.01264 0.08510 0.00000 0.08502 7.55618 R9 4.72836 0.01269 0.06820 0.00000 0.06910 4.79746 R10 4.80978 0.01567 0.07268 0.00000 0.07330 4.88308 R11 6.45836 0.00840 0.04915 0.00000 0.04880 6.50716 R12 7.62270 0.01791 0.09415 0.00000 0.09443 7.71713 R13 7.18801 0.01437 0.07333 0.00000 0.07296 7.26098 R14 4.67791 0.01974 0.06229 0.00000 0.06254 4.74046 R15 7.51242 0.02166 0.08904 0.00000 0.08876 7.60118 R16 7.17160 0.01582 0.08655 0.00000 0.08681 7.25841 R17 4.76807 0.00662 0.06822 0.00000 0.06940 4.83747 R18 7.28724 0.02699 0.07494 0.00000 0.07410 7.36134 R19 7.54632 0.01640 0.09289 0.00000 0.09268 7.63901 R20 4.56051 0.01075 0.04987 0.00000 0.04973 4.61024 R21 7.48980 0.01945 0.08497 0.00000 0.08469 7.57449 R22 7.49927 0.01820 0.08218 0.00000 0.08184 7.58111 R23 7.49273 0.01516 0.08218 0.00000 0.08191 7.57464 R24 7.21969 0.01003 0.07563 0.00000 0.07521 7.29490 R25 5.06358 0.00416 0.09501 0.00000 0.09565 5.15923 R26 6.76100 0.02009 0.06637 0.00000 0.06594 6.82695 R27 4.68893 0.01110 0.06134 0.00000 0.06144 4.75037 R28 7.28191 0.01787 0.07915 0.00000 0.07893 7.36084 R29 7.40116 0.01929 0.07560 0.00000 0.07566 7.47682 R30 5.22562 -0.00393 0.10500 0.00000 0.10582 5.33144 R31 5.03993 0.00846 0.08871 0.00000 0.08919 5.12912 R32 4.79240 0.00944 0.07407 0.00000 0.07487 4.86727 R33 7.41593 0.00518 0.09021 0.00000 0.09008 7.50600 R34 4.60026 0.02058 0.05987 0.00000 0.06035 4.66061 R35 7.47862 0.01224 0.08509 0.00000 0.08464 7.56325 R36 4.91097 0.00458 0.09538 0.00000 0.09637 5.00734 R37 7.38643 0.01470 0.08645 0.00000 0.08592 7.47235 R38 4.77249 0.00667 0.06624 0.00000 0.06615 4.83864 R39 7.60898 0.01658 0.09312 0.00000 0.09280 7.70178 R40 5.02002 0.00927 0.08831 0.00000 0.08899 5.10901 R41 7.35518 0.00837 0.07698 0.00000 0.07648 7.43166 R42 4.97654 0.01065 0.08504 0.00000 0.08568 5.06223 R43 7.56119 0.01700 0.09366 0.00000 0.09349 7.65467 R44 7.36438 0.00834 0.07831 0.00000 0.07776 7.44213 R45 7.42896 0.00824 0.07694 0.00000 0.07645 7.50541 R46 7.47130 0.00751 0.07910 0.00000 0.07867 7.54996 R47 4.95492 0.00886 0.08734 0.00000 0.08782 5.04273 R48 4.57265 0.01184 0.05190 0.00000 0.05172 4.62437 R49 4.52723 0.01419 0.04818 0.00000 0.04793 4.57515 R50 7.33173 0.00849 0.07815 0.00000 0.07783 7.40957 R51 4.99939 0.00751 0.08458 0.00000 0.08509 5.08448 R52 7.44181 0.01904 0.08256 0.00000 0.08229 7.52410 R53 7.41253 0.01674 0.07881 0.00000 0.07846 7.49099 R54 6.98651 0.02267 0.06750 0.00000 0.06713 7.05364 R55 7.33547 0.01878 0.08188 0.00000 0.08172 7.41720 R56 4.46627 0.01660 0.04485 0.00000 0.04468 4.51094 R57 7.31388 0.02512 0.07210 0.00000 0.07173 7.38561 R58 4.68366 0.01582 0.06734 0.00000 0.06822 4.75187 R59 4.67962 0.01588 0.05601 0.00000 0.05660 4.73621 R60 7.55176 0.01401 0.07783 0.00000 0.07755 7.62931 R61 5.28156 -0.00412 0.10640 0.00000 0.10709 5.38866 R62 7.43272 0.00114 0.07535 0.00000 0.07465 7.50738 R63 4.76490 0.01037 0.07660 0.00000 0.07728 4.84218 R64 4.70824 0.01200 0.06795 0.00000 0.06878 4.77702 R65 4.71888 0.01657 0.06688 0.00000 0.06754 4.78642 R66 7.18814 0.01670 0.07809 0.00000 0.07790 7.26605 R67 4.81891 0.01440 0.06473 0.00000 0.06524 4.88416 R68 7.38338 0.00787 0.08748 0.00000 0.08729 7.47067 R69 7.36118 0.00798 0.08043 0.00000 0.07998 7.44116 R70 5.00366 0.00696 0.08567 0.00000 0.08620 5.08987 R71 7.50958 0.01284 0.08678 0.00000 0.08659 7.59617 R72 7.33465 0.01848 0.07867 0.00000 0.07848 7.41313 R73 4.55762 0.01252 0.05261 0.00000 0.05263 4.61025 R74 7.28421 0.02585 0.06588 0.00000 0.06567 7.34988 R75 7.30769 0.01960 0.07704 0.00000 0.07702 7.38471 R76 4.67884 0.01637 0.06419 0.00000 0.06479 4.74362 R77 7.50415 0.01172 0.08496 0.00000 0.08472 7.58887 R78 7.33231 0.01639 0.08004 0.00000 0.07967 7.41198 R79 4.76560 0.02011 0.06878 0.00000 0.06916 4.83476 R80 7.29995 0.01675 0.08083 0.00000 0.08067 7.38063 R81 4.82148 0.00984 0.08762 0.00000 0.08831 4.90979 R82 5.25487 -0.00551 0.10482 0.00000 0.10552 5.36040 R83 7.36537 0.01366 0.08086 0.00000 0.08062 7.44600 R84 4.70165 0.01537 0.06398 0.00000 0.06468 4.76633 R85 7.38668 0.01052 0.07867 0.00000 0.07844 7.46512 R86 5.28383 -0.00496 0.10618 0.00000 0.10684 5.39067 R87 7.38545 0.00182 0.07293 0.00000 0.07222 7.45767 R88 4.75021 0.01253 0.06903 0.00000 0.06965 4.81986 R89 7.29603 0.01389 0.07389 0.00000 0.07372 7.36975 R90 4.65358 0.01827 0.06310 0.00000 0.06374 4.71732 R91 7.29784 0.01279 0.08643 0.00000 0.08628 7.38412 R92 4.83917 0.01350 0.07504 0.00000 0.07568 4.91485 R93 7.35669 0.01492 0.08001 0.00000 0.07993 7.43662 R94 5.20658 -0.00391 0.09808 0.00000 0.09875 5.30533 R95 4.62169 0.01816 0.05241 0.00000 0.05298 4.67468 R96 4.92822 0.01346 0.08289 0.00000 0.08368 5.01190 R97 7.31778 0.01047 0.08641 0.00000 0.08705 7.40483 R98 7.30293 0.01977 0.07702 0.00000 0.07679 7.37972 R99 4.58440 0.01037 0.01430 0.00000 0.00719 4.59159 R100 4.32876 0.01724 0.04242 0.00000 0.04223 4.37100 R101 7.56887 0.03062 0.08723 0.00000 0.08668 7.65555 R102 7.47819 0.02614 0.08456 0.00000 0.08429 7.56248 R103 7.37330 0.02526 0.07365 0.00000 0.07313 7.44643 R104 4.63420 0.01824 0.06830 0.00000 0.06994 4.70414 R105 4.85130 0.01833 0.07801 0.00000 0.07897 4.93028 R106 7.54327 0.02184 0.09683 0.00000 0.09766 7.64093 R107 6.54166 0.00469 0.05837 0.00000 0.05892 6.60059 R108 7.00998 0.00944 0.08366 0.00000 0.08219 7.09217 R109 4.79908 0.00765 0.08064 0.00000 0.08165 4.88073 R110 7.49483 0.02482 0.09261 0.00000 0.09185 7.58668 R111 6.55782 0.01239 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-1.48763 D1864 0.75466 -0.00037 0.00869 0.00000 0.00867 0.76333 D1865 -0.02658 0.00000 0.00073 0.00000 0.00074 -0.02583 D1866 0.94242 0.00050 0.00129 0.00000 0.00132 0.94375 D1867 -0.52080 -0.00126 -0.01042 0.00000 -0.01022 -0.53102 D1868 1.70979 0.00001 0.01013 0.00000 0.01014 1.71994 D1869 -1.71294 -0.00089 -0.00726 0.00000 -0.00725 -1.72019 D1870 -0.74394 -0.00039 -0.00670 0.00000 -0.00667 -0.75061 D1871 -2.20716 -0.00216 -0.01841 0.00000 -0.01821 -2.22538 D1872 0.02343 -0.00088 0.00214 0.00000 0.00215 0.02558 D1873 0.95338 0.00108 0.00072 0.00000 0.00070 0.95408 D1874 0.12297 0.00046 -0.00658 0.00000 -0.00659 0.11638 D1875 -0.02476 0.00054 -0.00127 0.00000 -0.00123 -0.02600 D1876 -1.74709 0.00137 -0.00993 0.00000 -0.00967 -1.75676 D1877 1.65820 0.00062 0.00654 0.00000 0.00645 1.66465 D1878 0.82779 0.00001 -0.00076 0.00000 -0.00084 0.82695 D1879 0.68006 0.00009 0.00455 0.00000 0.00451 0.68457 D1880 -1.04226 0.00091 -0.00411 0.00000 -0.00393 -1.04619 D1881 0.53725 0.00161 0.00113 0.00000 0.00112 0.53837 D1882 -0.29316 0.00100 -0.00617 0.00000 -0.00617 -0.29933 D1883 -0.44089 0.00108 -0.00086 0.00000 -0.00081 -0.44171 D1884 -2.16321 0.00190 -0.00952 0.00000 -0.00925 -2.17247 D1885 -0.83445 -0.00185 -0.00915 0.00000 -0.00911 -0.84355 D1886 -1.66486 -0.00247 -0.01645 0.00000 -0.01639 -1.68125 D1887 -1.81259 -0.00239 -0.01114 0.00000 -0.01104 -1.82363 D1888 2.74827 -0.00156 -0.01980 0.00000 -0.01948 2.72879 D1889 -0.64632 -0.00002 0.00139 0.00000 0.00134 -0.64498 D1890 -1.47673 -0.00063 -0.00591 0.00000 -0.00595 -1.48268 D1891 -1.62446 -0.00055 -0.00060 0.00000 -0.00059 -1.62506 D1892 2.93640 0.00027 -0.00926 0.00000 -0.00903 2.92737 D1893 1.73297 -0.00340 -0.01704 0.00000 -0.01674 1.71623 D1894 -0.02951 0.00045 -0.00010 0.00000 -0.00010 -0.02961 D1895 0.58218 -0.00051 0.00029 0.00000 0.00029 0.58247 D1896 -0.52324 0.00153 -0.00048 0.00000 -0.00038 -0.52362 D1897 0.94752 0.00043 0.00008 0.00000 0.00006 0.94758 D1898 -1.75914 -0.00082 -0.01303 0.00000 -0.01288 -1.77202 D1899 -1.55145 0.00116 0.00103 0.00000 0.00104 -1.55042 D1900 -1.58464 0.00098 0.00111 0.00000 0.00115 -1.58348 D1901 -0.97294 0.00002 0.00150 0.00000 0.00154 -0.97140 D1902 -2.07836 0.00207 0.00072 0.00000 0.00087 -2.07749 D1903 -0.60760 0.00096 0.00129 0.00000 0.00131 -0.60629 D1904 2.96892 -0.00028 -0.01182 0.00000 -0.01163 2.95729 D1905 -3.10658 0.00169 0.00223 0.00000 0.00229 -3.10428 D1906 -1.73504 -0.00026 -0.00903 0.00000 -0.00894 -1.74398 D1907 -1.12335 -0.00121 -0.00864 0.00000 -0.00856 -1.13190 D1908 -2.22876 0.00083 -0.00942 0.00000 -0.00923 -2.23799 D1909 -0.75801 -0.00028 -0.00885 0.00000 -0.00879 -0.76679 D1910 2.81852 -0.00152 -0.02196 0.00000 -0.02173 2.79679 D1911 3.02620 0.00045 -0.00791 0.00000 -0.00780 3.01840 D1912 -0.47941 -0.00082 -0.00026 0.00000 -0.00027 -0.47969 D1913 0.13228 -0.00177 0.00013 0.00000 0.00011 0.13239 D1914 -0.97314 0.00027 -0.00064 0.00000 -0.00056 -0.97370 D1915 0.49762 -0.00083 -0.00008 0.00000 -0.00012 0.49750 D1916 -2.20904 -0.00208 -0.01319 0.00000 -0.01306 -2.22210 D1917 -2.00136 -0.00011 0.00087 0.00000 0.00086 -2.00049 D1918 0.37431 0.00248 0.00944 0.00000 0.00941 0.38373 D1919 0.98601 0.00153 0.00983 0.00000 0.00980 0.99581 D1920 -0.11941 0.00357 0.00906 0.00000 0.00913 -0.11028 D1921 1.35135 0.00246 0.00962 0.00000 0.00957 1.36092 D1922 -1.35531 0.00122 -0.00349 0.00000 -0.00337 -1.35868 D1923 -1.14763 0.00319 0.01057 0.00000 0.01055 -1.13708 D1924 -0.94828 -0.00027 -0.00051 0.00000 -0.00049 -0.94877 D1925 0.37557 -0.00140 -0.00018 0.00000 -0.00026 0.37532 D1926 -0.56416 0.00037 0.00153 0.00000 0.00155 -0.56261 D1927 0.02004 -0.00007 0.00039 0.00000 0.00039 0.02043 D1928 1.55426 -0.00080 -0.00183 0.00000 -0.00183 1.55243 D1929 1.79286 -0.00071 0.01386 0.00000 0.01365 1.80651 D1930 -0.44403 0.00172 0.00056 0.00000 0.00061 -0.44342 D1931 0.87983 0.00059 0.00089 0.00000 0.00084 0.88067 D1932 -0.05990 0.00235 0.00260 0.00000 0.00265 -0.05726 D1933 0.52430 0.00192 0.00146 0.00000 0.00148 0.52578 D1934 2.05851 0.00119 -0.00076 0.00000 -0.00073 2.05778 D1935 2.29711 0.00128 0.01493 0.00000 0.01475 2.31186 D1936 -1.33002 -0.00231 -0.01000 0.00000 -0.00994 -1.33996 D1937 -0.00616 -0.00343 -0.00967 0.00000 -0.00971 -0.01588 D1938 -0.94590 -0.00167 -0.00796 0.00000 -0.00790 -0.95380 D1939 -0.36170 -0.00211 -0.00910 0.00000 -0.00907 -0.37077 D1940 1.17252 -0.00283 -0.01131 0.00000 -0.01128 1.16124 D1941 1.41112 -0.00274 0.00438 0.00000 0.00420 1.41532 D1942 0.61977 -0.00087 -0.00114 0.00000 -0.00117 0.61861 D1943 1.94363 -0.00199 -0.00082 0.00000 -0.00094 1.94269 D1944 1.00390 -0.00023 0.00089 0.00000 0.00087 1.00477 D1945 1.58810 -0.00067 -0.00024 0.00000 -0.00029 1.58781 D1946 3.12232 -0.00139 -0.00246 0.00000 -0.00251 3.11981 D1947 -2.92227 -0.00130 0.01323 0.00000 0.01297 -2.90930 D1948 0.76969 -0.00026 0.00999 0.00000 0.00988 0.77957 D1949 2.09355 -0.00138 0.01031 0.00000 0.01011 2.10366 D1950 1.15382 0.00038 0.01202 0.00000 0.01192 1.16573 D1951 1.73802 -0.00006 0.01089 0.00000 0.01075 1.74877 D1952 -3.01095 -0.00078 0.00867 0.00000 0.00854 -3.00241 D1953 -2.77235 -0.00069 0.02436 0.00000 0.02402 -2.74834 D1954 1.27054 -0.00658 0.02183 0.00000 0.02186 1.29240 D1955 1.80779 -0.00058 0.01354 0.00000 0.01354 1.82133 D1956 1.13673 -0.00681 0.01183 0.00000 0.01197 1.14871 D1957 1.67398 -0.00081 0.00354 0.00000 0.00365 1.67764 D1958 -0.01770 -0.00620 0.01480 0.00000 0.01527 -0.00244 D1959 0.51955 -0.00020 0.00651 0.00000 0.00694 0.52649 D1960 -0.80685 -0.00455 0.00850 0.00000 0.00881 -0.79804 D1961 -0.26961 0.00145 0.00021 0.00000 0.00049 -0.26911 D1962 -0.48487 -0.00608 0.01080 0.00000 0.01101 -0.47386 D1963 0.05238 -0.00008 0.00251 0.00000 0.00268 0.05506 D1964 -1.43772 -0.00455 0.01005 0.00000 0.01031 -1.42741 D1965 -0.90047 0.00145 0.00176 0.00000 0.00199 -0.89848 D1966 -1.10614 -0.00119 -0.00706 0.00000 -0.00693 -1.11307 D1967 -1.69179 -0.00070 -0.00673 0.00000 -0.00670 -1.69849 D1968 -0.68889 -0.00026 -0.00517 0.00000 -0.00505 -0.69394 D1969 0.60147 -0.00082 -0.00771 0.00000 -0.00750 0.59397 D1970 1.10187 0.00208 -0.00161 0.00000 -0.00154 1.10033 D1971 0.21248 -0.00261 0.00348 0.00000 0.00371 0.21619 D1972 -0.37317 -0.00212 0.00381 0.00000 0.00394 -0.36923 D1973 0.62973 -0.00168 0.00537 0.00000 0.00559 0.63532 D1974 1.92009 -0.00224 0.00283 0.00000 0.00314 1.92323 D1975 2.42049 0.00067 0.00893 0.00000 0.00910 2.42959 D1976 -1.03661 0.00028 -0.00055 0.00000 -0.00043 -1.03704 D1977 -1.62226 0.00077 -0.00023 0.00000 -0.00020 -1.62246 D1978 -0.61936 0.00121 0.00134 0.00000 0.00145 -0.61791 D1979 0.67100 0.00065 -0.00120 0.00000 -0.00100 0.67001 D1980 1.17140 0.00356 0.00490 0.00000 0.00496 1.17636 D1981 0.77894 0.00521 -0.01061 0.00000 -0.01087 0.76807 D1982 0.19329 0.00569 -0.01029 0.00000 -0.01064 0.18265 D1983 1.19619 0.00614 -0.00873 0.00000 -0.00899 1.18720 D1984 2.48655 0.00557 -0.01126 0.00000 -0.01144 2.47511 D1985 2.98695 0.00848 -0.00517 0.00000 -0.00548 2.98147 D1986 0.52970 -0.00024 -0.00191 0.00000 -0.00183 0.52788 D1987 -0.05595 0.00025 -0.00158 0.00000 -0.00160 -0.05755 D1988 0.94695 0.00069 -0.00002 0.00000 0.00006 0.94701 D1989 2.23731 0.00013 -0.00256 0.00000 -0.00240 2.23492 D1990 2.73771 0.00304 0.00354 0.00000 0.00356 2.74128 D1991 2.96631 0.01362 -0.02416 0.00000 -0.02454 2.94177 D1992 -2.08802 0.01301 -0.01990 0.00000 -0.02114 -2.10916 D1993 3.07042 0.00070 -0.00196 0.00000 -0.00207 3.06835 D1994 1.88816 0.00070 -0.00633 0.00000 -0.00634 1.88182 D1995 -2.02017 0.00137 0.00399 0.00000 0.00393 -2.01624 D1996 0.69893 -0.00014 0.00477 0.00000 0.00481 0.70375 D1997 -3.03535 0.00509 0.00769 0.00000 0.00767 -3.02769 D1998 2.64553 -0.00144 0.00694 0.00000 0.00705 2.65258 D1999 1.36938 0.00036 0.00555 0.00000 0.00560 1.37498 D2000 1.65967 -0.00059 0.00501 0.00000 0.00506 1.66473 D2001 -0.04195 -0.00076 0.00017 0.00000 0.00016 -0.04179 D2002 2.50695 0.00447 0.00309 0.00000 0.00301 2.50996 D2003 1.90464 -0.00207 0.00234 0.00000 0.00240 1.90704 D2004 0.62849 -0.00026 0.00095 0.00000 0.00095 0.62944 D2005 0.91878 -0.00122 0.00041 0.00000 0.00041 0.91919 D2006 -2.60874 0.00031 -0.00644 0.00000 -0.00645 -2.61520 D2007 -0.05984 0.00554 -0.00352 0.00000 -0.00360 -0.06345 D2008 -0.66215 -0.00099 -0.00427 0.00000 -0.00422 -0.66637 D2009 -1.93830 0.00081 -0.00566 0.00000 -0.00567 -1.94397 D2010 -1.64801 -0.00014 -0.00619 0.00000 -0.00621 -1.65422 D2011 -1.89232 0.00116 -0.00070 0.00000 -0.00075 -1.89306 D2012 0.65659 0.00639 0.00222 0.00000 0.00211 0.65869 D2013 0.05428 -0.00015 0.00148 0.00000 0.00149 0.05577 D2014 -1.22187 0.00166 0.00008 0.00000 0.00004 -1.22183 D2015 -0.93158 0.00070 -0.00045 0.00000 -0.00050 -0.93208 D2016 -0.80112 -0.00022 -0.00343 0.00000 -0.00345 -0.80457 D2017 1.74778 0.00501 -0.00051 0.00000 -0.00060 1.74718 D2018 1.14547 -0.00152 -0.00125 0.00000 -0.00121 1.14426 D2019 -0.13068 0.00028 -0.00265 0.00000 -0.00267 -0.13334 D2020 0.15961 -0.00067 -0.00318 0.00000 -0.00321 0.15641 D2021 -1.07289 0.00000 0.00063 0.00000 0.00054 -1.07235 D2022 1.47601 0.00523 0.00355 0.00000 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-0.00039 0.00053 0.00000 0.00046 0.83036 D2887 1.82242 -0.00093 0.00040 0.00000 0.00033 1.82275 D2888 0.64679 0.00004 0.00365 0.00000 0.00358 0.65037 D2889 2.62697 -0.00180 0.00668 0.00000 0.00658 2.63354 D2890 -0.63036 -0.00002 -0.00014 0.00000 -0.00013 -0.63049 D2891 0.19314 -0.00043 -0.00052 0.00000 -0.00056 0.19258 D2892 1.18566 -0.00097 -0.00065 0.00000 -0.00069 1.18497 D2893 0.01003 -0.00001 0.00260 0.00000 0.00256 0.01258 D2894 1.99021 -0.00185 0.00563 0.00000 0.00555 1.99576 D2895 -1.89199 0.00013 0.00091 0.00000 0.00094 -1.89105 D2896 -1.06849 -0.00028 0.00053 0.00000 0.00050 -1.06799 D2897 -0.07597 -0.00082 0.00040 0.00000 0.00037 -0.07559 D2898 -1.25160 0.00015 0.00365 0.00000 0.00362 -1.24798 D2899 0.72858 -0.00169 0.00668 0.00000 0.00662 0.73520 D2900 -0.95268 -0.00028 0.00237 0.00000 0.00235 -0.95034 D2901 -0.12918 -0.00070 0.00199 0.00000 0.00191 -0.12727 D2902 0.86334 -0.00123 0.00186 0.00000 0.00178 0.86512 D2903 -0.31229 -0.00027 0.00511 0.00000 0.00503 -0.30726 D2904 1.66789 -0.00211 0.00814 0.00000 0.00803 1.67591 D2905 -2.61850 0.00022 -0.00539 0.00000 -0.00534 -2.62384 D2906 -1.79500 -0.00019 -0.00577 0.00000 -0.00577 -1.80077 D2907 -0.80248 -0.00073 -0.00590 0.00000 -0.00590 -0.80838 D2908 -1.97811 0.00023 -0.00265 0.00000 -0.00265 -1.98076 D2909 0.00207 -0.00161 0.00039 0.00000 0.00034 0.00241 D2910 -0.43260 0.00101 -0.00006 0.00000 -0.00002 -0.43261 D2911 -1.54573 0.00179 -0.00036 0.00000 -0.00029 -1.54601 D2912 0.88206 0.00090 -0.00168 0.00000 -0.00167 0.88040 D2913 0.23154 0.00048 0.00100 0.00000 0.00097 0.23251 D2914 -0.01807 0.00082 -0.00063 0.00000 -0.00061 -0.01868 D2915 -1.67715 0.00001 -0.00936 0.00000 -0.00935 -1.68650 D2916 0.28144 0.00063 0.00663 0.00000 0.00663 0.28807 D2917 -0.83169 0.00140 0.00634 0.00000 0.00636 -0.82533 D2918 1.59610 0.00051 0.00502 0.00000 0.00498 1.60108 D2919 0.94558 0.00009 0.00769 0.00000 0.00761 0.95319 D2920 0.69596 0.00043 0.00607 0.00000 0.00604 0.70200 D2921 -0.96312 -0.00038 -0.00266 0.00000 -0.00270 -0.96582 D2922 1.61135 -0.00247 -0.01334 0.00000 -0.01294 1.59841 Item Value Threshold Converged? Maximum Force 0.049342 0.000450 NO RMS Force 0.003894 0.000300 NO Maximum Displacement 0.186200 0.001800 NO RMS Displacement 0.015092 0.001200 NO Predicted change in Energy=-1.584656D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.459980 -0.960947 -3.819535 2 34 0 1.908262 -1.018103 -4.094344 3 48 0 1.435100 -3.354835 -3.222087 4 48 0 1.228776 0.590941 -2.190029 5 34 0 5.645703 -3.582733 -3.577027 6 34 0 5.653306 0.742015 -2.311713 7 48 0 4.534086 -3.787003 -0.992037 8 48 0 4.540093 0.042377 0.062781 9 34 0 2.102430 -4.197237 -0.955412 10 34 0 1.979909 0.002876 0.055362 11 48 0 1.218862 -2.248443 0.639079 12 34 0 5.787864 -2.250748 0.765589 13 48 0 4.434828 -2.755862 2.824056 14 34 0 5.650437 1.822294 1.728638 15 34 0 1.963518 -3.079659 3.087312 16 48 0 1.171371 1.590325 1.694825 17 48 0 1.119711 -1.107453 4.434087 18 34 0 1.865857 1.274062 4.164186 19 34 0 5.469960 -1.286620 5.037920 20 48 0 4.438855 1.079235 3.860696 21 48 0 4.320909 3.873871 1.085507 22 34 0 1.825975 4.173439 1.302848 23 48 0 1.099202 4.453265 -1.125906 24 34 0 5.356462 5.046612 -1.299814 25 48 0 4.286360 2.883665 -2.734518 26 34 0 1.846515 3.095852 -3.083063 27 48 0 -1.529182 -1.005805 -3.891621 28 34 0 -4.150466 -1.119695 -4.278892 29 48 0 -4.585797 -3.408066 -3.401074 30 48 0 -4.778619 0.482888 -2.318285 31 34 0 -1.115727 -3.242943 -3.038377 32 34 0 -1.282263 0.647545 -2.293002 33 48 0 -1.730357 -3.840309 -1.004257 34 48 0 -1.952924 -0.036010 -0.032206 35 34 0 -4.751650 -4.192399 -0.945871 36 34 0 -4.498346 -0.145853 0.033783 37 48 0 -5.231080 -2.341861 0.415288 38 34 0 -1.167798 -2.251486 0.684221 39 48 0 -1.998439 -2.820657 2.782988 40 34 0 -1.268013 1.555199 1.690880 41 34 0 -4.710908 -3.133053 2.886517 42 48 0 -5.191126 1.484847 1.498266 43 48 0 -5.332111 -1.111492 4.125271 44 34 0 -4.785943 1.230521 3.884228 45 34 0 -1.409724 -1.269694 4.782318 46 48 0 -2.043466 1.102095 3.828790 47 48 0 -2.022295 3.768430 1.122624 48 34 0 -4.558982 4.038872 1.118542 49 48 0 -5.138582 4.257161 -1.288131 50 34 0 -1.482313 4.708032 -1.313451 51 48 0 -1.984337 2.783802 -2.912291 52 34 0 -4.490276 2.977619 -3.244006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0070420 0.0049383 0.0049281 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9472.6296504018 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31892 LenP2D= 67277. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 18 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -1491.06354219 A.U. after 19 cycles Convg = 0.9919D-08 -V/T = 2.3023 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31892 LenP2D= 67277. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.027718725 -0.008294269 -0.027971694 2 34 -0.017224108 -0.030693863 0.020261653 3 48 0.007404607 -0.014979637 -0.023695800 4 48 -0.031429797 -0.024561424 -0.029966594 5 34 -0.009115838 0.009028371 0.016049593 6 34 -0.000035550 -0.002136785 -0.013671963 7 48 -0.011936352 -0.017711891 -0.047062613 8 48 0.001775050 -0.002650988 -0.034974067 9 34 0.032718977 0.010492549 0.034345181 10 34 0.002274791 -0.006382102 -0.018673454 11 48 0.045916891 0.001268534 -0.059380428 12 34 0.001259367 -0.015460008 -0.015004986 13 48 -0.002568299 0.031027054 -0.025456030 14 34 0.003787629 0.003306120 -0.020235993 15 34 0.026654533 -0.009554044 0.025980509 16 48 -0.029160827 0.035269021 -0.042153624 17 48 0.009790865 0.009605259 -0.014236032 18 34 -0.018941675 0.028981822 0.006545347 19 34 -0.006945059 -0.007631927 0.010469269 20 48 0.027439764 0.008911422 -0.016868576 21 48 -0.024429401 -0.019056156 -0.024704589 22 34 -0.007572984 0.023865182 0.025326120 23 48 -0.013885307 0.010707365 -0.007860963 24 34 0.008710148 0.001389029 0.010992456 25 48 -0.015588648 0.018180569 -0.039010002 26 34 -0.000237223 -0.036580025 0.030935689 27 48 0.003610292 -0.079008683 0.007490953 28 34 -0.024880262 -0.024560309 0.013910746 29 48 0.017738718 -0.001701035 0.001792388 30 48 -0.027140520 -0.037419811 0.011006791 31 34 -0.007328729 -0.117133289 -0.012900753 32 34 0.004341144 0.035701923 -0.008348747 33 48 0.090102050 0.049838816 0.059877272 34 48 0.000580509 -0.004339982 0.005553098 35 34 0.053269294 -0.051610106 -0.015020974 36 34 -0.006033707 -0.034816209 -0.009029941 37 48 0.035046711 0.036127374 0.036159683 38 34 -0.013010578 -0.007544514 0.016067268 39 48 0.039489119 0.064645012 0.029401408 40 34 -0.010526927 -0.026414699 -0.001261951 41 34 0.033999656 -0.012335240 0.002630225 42 48 -0.064079592 0.042797730 0.032567742 43 48 0.020385785 0.015750215 0.009185591 44 34 -0.024167457 0.058377720 -0.005007117 45 34 0.008315156 0.022426516 0.021441393 46 48 0.039416399 0.071987959 0.025268298 47 48 -0.056059809 -0.003974226 -0.007042466 48 34 -0.004700293 0.032193337 0.028086612 49 48 -0.021496900 0.014956927 0.005181800 50 34 -0.024846478 0.013128630 0.008383884 51 48 -0.071358177 -0.004648833 -0.004058591 52 34 0.002954322 -0.048764397 0.028686981 ------------------------------------------------------------------- Cartesian Forces: Max 0.117133289 RMS 0.029224018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045309308 RMS 0.003364232 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99890. Iteration 1 RMS(Cart)= 0.01507931 RMS(Int)= 0.00033846 Iteration 2 RMS(Cart)= 0.00006108 RMS(Int)= 0.00030333 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85113 0.01358 0.06928 0.00000 0.06976 4.92089 R2 7.37660 0.00867 0.07666 0.00000 0.07658 7.45318 R3 7.44090 0.00853 0.08196 0.00000 0.08177 7.52267 R4 5.45687 -0.01039 0.11487 0.00000 0.11580 5.57267 R5 4.85392 0.00601 0.07329 0.00000 0.07396 4.92788 R6 7.55579 -0.00007 0.08278 0.00000 0.08223 7.63802 R7 7.57906 0.00606 0.08378 0.00000 0.08320 7.66226 R8 7.55618 0.00968 0.08493 0.00000 0.08483 7.64100 R9 4.79746 0.01035 0.06902 0.00000 0.06989 4.86735 R10 4.88308 0.01283 0.07322 0.00000 0.07381 4.95690 R11 6.50716 0.00691 0.04874 0.00000 0.04841 6.55557 R12 7.71713 0.01483 0.09433 0.00000 0.09456 7.81170 R13 7.26098 0.01160 0.07288 0.00000 0.07255 7.33353 R14 4.74046 0.01671 0.06247 0.00000 0.06275 4.80321 R15 7.60118 0.01831 0.08866 0.00000 0.08835 7.68953 R16 7.25841 0.01345 0.08672 0.00000 0.08694 7.34535 R17 4.83747 0.00377 0.06932 0.00000 0.07076 4.90823 R18 7.36134 0.02388 0.07402 0.00000 0.07313 7.43447 R19 7.63901 0.01308 0.09258 0.00000 0.09237 7.73138 R20 4.61024 0.00890 0.04967 0.00000 0.04953 4.65976 R21 7.57449 0.01649 0.08460 0.00000 0.08432 7.65881 R22 7.58111 0.01520 0.08175 0.00000 0.08142 7.66253 R23 7.57464 0.01217 0.08183 0.00000 0.08156 7.65620 R24 7.29490 0.00749 0.07513 0.00000 0.07471 7.36961 R25 5.15923 0.00150 0.09554 0.00000 0.09617 5.25540 R26 6.82695 0.01752 0.06587 0.00000 0.06549 6.89244 R27 4.75037 0.00893 0.06137 0.00000 0.06145 4.81182 R28 7.36084 0.01500 0.07884 0.00000 0.07861 7.43945 R29 7.47682 0.01667 0.07557 0.00000 0.07561 7.55243 R30 5.33144 -0.00711 0.10570 0.00000 0.10646 5.43789 R31 5.12912 0.00514 0.08909 0.00000 0.08955 5.21867 R32 4.86727 0.00639 0.07479 0.00000 0.07556 4.94283 R33 7.50600 0.00292 0.08998 0.00000 0.08980 7.59580 R34 4.66061 0.01783 0.06029 0.00000 0.06079 4.72140 R35 7.56325 0.00946 0.08454 0.00000 0.08407 7.64732 R36 5.00734 0.00164 0.09626 0.00000 0.09722 5.10456 R37 7.47235 0.01172 0.08583 0.00000 0.08533 7.55768 R38 4.83864 0.00433 0.06608 0.00000 0.06598 4.90462 R39 7.70178 0.01319 0.09270 0.00000 0.09238 7.79415 R40 5.10901 0.00555 0.08889 0.00000 0.08953 5.19854 R41 7.43166 0.00589 0.07640 0.00000 0.07591 7.50757 R42 5.06223 0.00726 0.08559 0.00000 0.08620 5.14843 R43 7.65467 0.01352 0.09339 0.00000 0.09319 7.74786 R44 7.44213 0.00593 0.07767 0.00000 0.07713 7.51926 R45 7.50541 0.00581 0.07637 0.00000 0.07588 7.58130 R46 7.54996 0.00522 0.07858 0.00000 0.07815 7.62811 R47 5.04273 0.00636 0.08772 0.00000 0.08819 5.13092 R48 4.62437 0.01001 0.05167 0.00000 0.05150 4.67587 R49 4.57515 0.01238 0.04787 0.00000 0.04764 4.62279 R50 7.40957 0.00585 0.07775 0.00000 0.07743 7.48700 R51 5.08448 0.00463 0.08499 0.00000 0.08551 5.16999 R52 7.52410 0.01604 0.08220 0.00000 0.08194 7.60605 R53 7.49099 0.01374 0.07837 0.00000 0.07804 7.56903 R54 7.05364 0.01962 0.06705 0.00000 0.06670 7.12034 R55 7.41720 0.01593 0.08164 0.00000 0.08149 7.49869 R56 4.51094 0.01477 0.04463 0.00000 0.04446 4.55540 R57 7.38561 0.02235 0.07166 0.00000 0.07134 7.45695 R58 4.75187 0.01230 0.06814 0.00000 0.06898 4.82086 R59 4.73621 0.01347 0.05653 0.00000 0.05711 4.79332 R60 7.62931 0.01137 0.07747 0.00000 0.07719 7.70650 R61 5.38866 -0.00686 0.10698 0.00000 0.10763 5.49629 R62 7.50738 -0.00063 0.07457 0.00000 0.07389 7.58126 R63 4.84218 0.00721 0.07719 0.00000 0.07786 4.92003 R64 4.77702 0.00894 0.06871 0.00000 0.06952 4.84654 R65 4.78642 0.01370 0.06747 0.00000 0.06813 4.85455 R66 7.26605 0.01367 0.07782 0.00000 0.07763 7.34368 R67 4.88416 0.01129 0.06517 0.00000 0.06567 4.94982 R68 7.47067 0.00518 0.08719 0.00000 0.08699 7.55767 R69 7.44116 0.00536 0.07989 0.00000 0.07945 7.52061 R70 5.08987 0.00412 0.08611 0.00000 0.08665 5.17651 R71 7.59617 0.00996 0.08650 0.00000 0.08630 7.68248 R72 7.41313 0.01561 0.07839 0.00000 0.07821 7.49134 R73 4.61025 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D1899 -1.55042 0.00104 0.00104 0.00000 0.00105 -1.54937 D1900 -1.58348 0.00090 0.00115 0.00000 0.00120 -1.58229 D1901 -0.97140 -0.00006 0.00154 0.00000 0.00157 -0.96983 D1902 -2.07749 0.00198 0.00087 0.00000 0.00100 -2.07649 D1903 -0.60629 0.00087 0.00131 0.00000 0.00132 -0.60497 D1904 2.95729 0.00019 -0.01162 0.00000 -0.01143 2.94587 D1905 -3.10428 0.00151 0.00229 0.00000 0.00234 -3.10194 D1906 -1.74398 0.00015 -0.00893 0.00000 -0.00884 -1.75282 D1907 -1.13190 -0.00081 -0.00855 0.00000 -0.00846 -1.14037 D1908 -2.23799 0.00123 -0.00922 0.00000 -0.00904 -2.24703 D1909 -0.76679 0.00012 -0.00878 0.00000 -0.00871 -0.77551 D1910 2.79679 -0.00056 -0.02170 0.00000 -0.02146 2.77533 D1911 3.01840 0.00076 -0.00780 0.00000 -0.00770 3.01070 D1912 -0.47969 -0.00070 -0.00027 0.00000 -0.00029 -0.47998 D1913 0.13239 -0.00166 0.00011 0.00000 0.00008 0.13247 D1914 -0.97370 0.00037 -0.00056 0.00000 -0.00049 -0.97419 D1915 0.49750 -0.00073 -0.00012 0.00000 -0.00016 0.49734 D1916 -2.22210 -0.00141 -0.01304 0.00000 -0.01291 -2.23502 D1917 -2.00049 -0.00010 0.00086 0.00000 0.00085 -1.99964 D1918 0.38373 0.00203 0.00940 0.00000 0.00937 0.39309 D1919 0.99581 0.00107 0.00979 0.00000 0.00975 1.00555 D1920 -0.11028 0.00310 0.00912 0.00000 0.00917 -0.10111 D1921 1.36092 0.00200 0.00956 0.00000 0.00950 1.37041 D1922 -1.35868 0.00132 -0.00337 0.00000 -0.00325 -1.36194 D1923 -1.13708 0.00263 0.01054 0.00000 0.01051 -1.12656 D1924 -0.94877 -0.00026 -0.00049 0.00000 -0.00047 -0.94924 D1925 0.37532 -0.00146 -0.00026 0.00000 -0.00032 0.37499 D1926 -0.56261 0.00026 0.00155 0.00000 0.00157 -0.56104 D1927 0.02043 -0.00013 0.00038 0.00000 0.00038 0.02081 D1928 1.55243 -0.00073 -0.00183 0.00000 -0.00182 1.55061 D1929 1.80651 -0.00119 0.01364 0.00000 0.01343 1.81994 D1930 -0.44342 0.00150 0.00061 0.00000 0.00066 -0.44276 D1931 0.88067 0.00030 0.00084 0.00000 0.00080 0.88146 D1932 -0.05726 0.00202 0.00264 0.00000 0.00269 -0.05457 D1933 0.52578 0.00163 0.00148 0.00000 0.00150 0.52728 D1934 2.05778 0.00103 -0.00073 0.00000 -0.00070 2.05708 D1935 2.31186 0.00057 0.01473 0.00000 0.01455 2.32641 D1936 -1.33996 -0.00179 -0.00993 0.00000 -0.00987 -1.34983 D1937 -0.01588 -0.00299 -0.00970 0.00000 -0.00973 -0.02561 D1938 -0.95380 -0.00127 -0.00790 0.00000 -0.00784 -0.96164 D1939 -0.37077 -0.00165 -0.00906 0.00000 -0.00903 -0.37979 D1940 1.16124 -0.00226 -0.01127 0.00000 -0.01123 1.15001 D1941 1.41532 -0.00271 0.00419 0.00000 0.00402 1.41934 D1942 0.61861 -0.00078 -0.00117 0.00000 -0.00118 0.61742 D1943 1.94269 -0.00198 -0.00094 0.00000 -0.00104 1.94165 D1944 1.00477 -0.00026 0.00087 0.00000 0.00085 1.00562 D1945 1.58781 -0.00065 -0.00029 0.00000 -0.00034 1.58747 D1946 3.11981 -0.00125 -0.00250 0.00000 -0.00254 3.11727 D1947 -2.90930 -0.00171 0.01296 0.00000 0.01271 -2.89659 D1948 0.77957 -0.00058 0.00987 0.00000 0.00976 0.78933 D1949 2.10366 -0.00178 0.01010 0.00000 0.00990 2.11356 D1950 1.16573 -0.00006 0.01190 0.00000 0.01179 1.17753 D1951 1.74877 -0.00045 0.01074 0.00000 0.01061 1.75937 D1952 -3.00241 -0.00106 0.00853 0.00000 0.00840 -2.99401 D1953 -2.74834 -0.00151 0.02399 0.00000 0.02366 -2.72468 D1954 1.29240 -0.00655 0.02184 0.00000 0.02180 1.31420 D1955 1.82133 -0.00101 0.01353 0.00000 0.01348 1.83481 D1956 1.14871 -0.00643 0.01196 0.00000 0.01205 1.16076 D1957 1.67764 -0.00089 0.00365 0.00000 0.00373 1.68137 D1958 -0.00244 -0.00589 0.01525 0.00000 0.01561 0.01318 D1959 0.52649 -0.00035 0.00694 0.00000 0.00729 0.53378 D1960 -0.79804 -0.00413 0.00881 0.00000 0.00906 -0.78898 D1961 -0.26911 0.00141 0.00049 0.00000 0.00074 -0.26837 D1962 -0.47386 -0.00568 0.01099 0.00000 0.01115 -0.46271 D1963 0.05506 -0.00015 0.00268 0.00000 0.00283 0.05789 D1964 -1.42741 -0.00424 0.01030 0.00000 0.01051 -1.41689 D1965 -0.89848 0.00129 0.00199 0.00000 0.00219 -0.89629 D1966 -1.11307 -0.00077 -0.00692 0.00000 -0.00683 -1.11990 D1967 -1.69849 -0.00036 -0.00669 0.00000 -0.00668 -1.70517 D1968 -0.69394 0.00007 -0.00504 0.00000 -0.00495 -0.69889 D1969 0.59397 -0.00042 -0.00749 0.00000 -0.00731 0.58666 D1970 1.10033 0.00204 -0.00154 0.00000 -0.00150 1.09883 D1971 0.21619 -0.00255 0.00370 0.00000 0.00388 0.22007 D1972 -0.36923 -0.00215 0.00393 0.00000 0.00403 -0.36520 D1973 0.63532 -0.00171 0.00558 0.00000 0.00576 0.64107 D1974 1.92323 -0.00221 0.00314 0.00000 0.00340 1.92663 D1975 2.42959 0.00026 0.00909 0.00000 0.00921 2.43880 D1976 -1.03704 0.00029 -0.00043 0.00000 -0.00032 -1.03736 D1977 -1.62246 0.00069 -0.00020 0.00000 -0.00017 -1.62263 D1978 -0.61791 0.00112 0.00145 0.00000 0.00155 -0.61635 D1979 0.67001 0.00063 -0.00099 0.00000 -0.00081 0.66920 D1980 1.17636 0.00310 0.00496 0.00000 0.00501 1.18137 D1981 0.76807 0.00488 -0.01086 0.00000 -0.01105 0.75702 D1982 0.18265 0.00528 -0.01063 0.00000 -0.01090 0.17175 D1983 1.18720 0.00571 -0.00898 0.00000 -0.00917 1.17803 D1984 2.47511 0.00522 -0.01143 0.00000 -0.01153 2.46358 D1985 2.98147 0.00769 -0.00547 0.00000 -0.00572 2.97575 D1986 0.52788 -0.00023 -0.00183 0.00000 -0.00175 0.52612 D1987 -0.05755 0.00017 -0.00159 0.00000 -0.00161 -0.05915 D1988 0.94701 0.00060 0.00006 0.00000 0.00012 0.94713 D1989 2.23492 0.00011 -0.00239 0.00000 -0.00224 2.23268 D1990 2.74128 0.00258 0.00356 0.00000 0.00358 2.74485 D1991 2.94177 0.01308 -0.02451 0.00000 -0.02480 2.91697 D1992 -2.10916 0.01242 -0.02111 0.00000 -0.02222 -2.13138 D1993 3.06835 0.00075 -0.00207 0.00000 -0.00216 3.06619 D1994 1.88182 0.00091 -0.00634 0.00000 -0.00634 1.87547 D1995 -2.01624 0.00116 0.00393 0.00000 0.00388 -2.01236 D1996 0.70375 -0.00028 0.00481 0.00000 0.00486 0.70861 D1997 -3.02769 0.00450 0.00766 0.00000 0.00760 -3.02008 D1998 2.65258 -0.00145 0.00704 0.00000 0.00713 2.65971 D1999 1.37498 0.00023 0.00559 0.00000 0.00565 1.38062 D2000 1.66473 -0.00062 0.00505 0.00000 0.00511 1.66984 D2001 -0.04179 -0.00069 0.00016 0.00000 0.00017 -0.04162 D2002 2.50996 0.00409 0.00301 0.00000 0.00292 2.51288 D2003 1.90704 -0.00186 0.00239 0.00000 0.00244 1.90948 D2004 0.62944 -0.00018 0.00095 0.00000 0.00096 0.63040 D2005 0.91919 -0.00103 0.00041 0.00000 0.00042 0.91961 D2006 -2.61520 0.00052 -0.00645 0.00000 -0.00643 -2.62163 D2007 -0.06345 0.00530 -0.00360 0.00000 -0.00369 -0.06713 D2008 -0.66637 -0.00065 -0.00421 0.00000 -0.00417 -0.67053 D2009 -1.94397 0.00103 -0.00566 0.00000 -0.00565 -1.94961 D2010 -1.65422 0.00018 -0.00620 0.00000 -0.00618 -1.66040 D2011 -1.89306 0.00110 -0.00075 0.00000 -0.00077 -1.89383 D2012 0.65869 0.00588 0.00210 0.00000 0.00197 0.66066 D2013 0.05577 -0.00007 0.00149 0.00000 0.00150 0.05727 D2014 -1.22183 0.00160 0.00004 0.00000 0.00002 -1.22182 D2015 -0.93208 0.00076 -0.00050 0.00000 -0.00052 -0.93260 D2016 -0.80457 -0.00004 -0.00345 0.00000 -0.00344 -0.80802 D2017 1.74718 0.00474 -0.00060 0.00000 -0.00070 1.74648 D2018 1.14426 -0.00121 -0.00121 0.00000 -0.00118 1.14308 D2019 -0.13334 0.00047 -0.00266 0.00000 -0.00266 -0.13600 D2020 0.15641 -0.00038 -0.00320 0.00000 -0.00319 0.15321 D2021 -1.07235 0.00004 0.00054 0.00000 0.00049 -1.07186 D2022 1.47941 0.00482 0.00339 0.00000 0.00323 1.48264 D2023 0.87648 -0.00113 0.00278 0.00000 0.00275 0.87924 D2024 -0.40112 0.00055 0.00133 0.00000 0.00127 -0.39984 D2025 -0.11137 -0.00030 0.00079 0.00000 0.00074 -0.11063 D2026 -0.64126 -0.00074 -0.00052 0.00000 -0.00045 -0.64171 D2027 0.32358 -0.00068 0.00010 0.00000 0.00016 0.32374 D2028 -3.10414 -0.00115 0.00150 0.00000 0.00156 -3.10258 D2029 -2.53089 0.00028 -0.00062 0.00000 -0.00052 -2.53142 D2030 -1.25131 -0.00174 0.00073 0.00000 0.00081 -1.25050 D2031 -1.53109 -0.00125 0.00133 0.00000 0.00138 -1.52971 D2032 0.88479 0.00010 0.00014 0.00000 0.00023 0.88502 D2033 2.78105 -0.00187 -0.00071 0.00000 -0.00063 2.78042 D2034 1.51643 -0.00079 -0.00067 0.00000 -0.00060 1.51583 D2035 0.06015 -0.00045 0.00184 0.00000 0.00192 0.06207 D2036 1.02499 -0.00039 0.00245 0.00000 0.00253 1.02752 D2037 -2.40273 -0.00086 0.00385 0.00000 0.00393 -2.39880 D2038 -1.82948 0.00057 0.00174 0.00000 0.00185 -1.82764 D2039 -0.54990 -0.00145 0.00309 0.00000 0.00318 -0.54672 D2040 -0.82968 -0.00096 0.00368 0.00000 0.00375 -0.82593 D2041 1.58620 0.00039 0.00249 0.00000 0.00259 1.58880 D2042 -2.80073 -0.00158 0.00164 0.00000 0.00174 -2.79899 D2043 2.21784 -0.00051 0.00168 0.00000 0.00177 2.21961 D2044 2.50530 0.00121 0.00036 0.00000 0.00025 2.50555 D2045 -2.81305 0.00126 0.00098 0.00000 0.00086 -2.81219 D2046 0.04241 0.00079 0.00238 0.00000 0.00226 0.04468 D2047 0.61566 0.00222 0.00026 0.00000 0.00018 0.61584 D2048 1.89524 0.00021 0.00162 0.00000 0.00151 1.89676 D2049 1.61547 0.00070 0.00221 0.00000 0.00208 1.61755 D2050 -2.25183 0.00205 0.00102 0.00000 0.00093 -2.25091 D2051 -0.35558 0.00007 0.00017 0.00000 0.00007 -0.35551 D2052 -1.62020 0.00115 0.00021 0.00000 0.00010 -1.62010 D2053 1.83492 -0.00092 -0.00258 0.00000 -0.00275 1.83217 D2054 2.79976 -0.00086 -0.00196 0.00000 -0.00214 2.79762 D2055 -0.62797 -0.00133 -0.00056 0.00000 -0.00074 -0.62870 D2056 -0.05471 0.00010 -0.00268 0.00000 -0.00282 -0.05754 D2057 1.22486 -0.00192 -0.00133 0.00000 -0.00148 1.22338 D2058 0.94509 -0.00143 -0.00074 0.00000 -0.00092 0.94417 D2059 -2.92221 -0.00008 -0.00192 0.00000 -0.00207 -2.92429 D2060 -1.02596 -0.00206 -0.00278 0.00000 -0.00293 -1.02889 D2061 -2.29058 -0.00098 -0.00274 0.00000 -0.00290 -2.29348 D2062 0.75717 0.00002 -0.00023 0.00000 -0.00049 0.75667 D2063 1.72200 0.00008 0.00038 0.00000 0.00012 1.72212 D2064 -1.70572 -0.00039 0.00178 0.00000 0.00152 -1.70420 D2065 -1.13247 0.00104 -0.00033 0.00000 -0.00056 -1.13303 D2066 0.14711 -0.00098 0.00102 0.00000 0.00078 0.14788 D2067 -0.13267 -0.00048 0.00161 0.00000 0.00134 -0.13133 D2068 2.28322 0.00086 0.00042 0.00000 0.00019 2.28340 D2069 -2.10371 -0.00111 -0.00043 0.00000 -0.00067 -2.10438 D2070 2.91485 -0.00003 -0.00039 0.00000 -0.00064 2.91421 D2071 -0.63993 -0.00036 -0.00134 0.00000 -0.00128 -0.64121 D2072 -2.56304 0.00006 -0.00079 0.00000 -0.00071 -2.56375 D2073 3.08945 -0.00200 -0.00338 0.00000 -0.00329 3.08616 D2074 -1.33184 -0.00170 -0.00449 0.00000 -0.00438 -1.33622 D2075 0.06212 -0.00006 0.00115 0.00000 0.00124 0.06336 D2076 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-0.00091 0.00033 0.00000 0.00027 1.82302 D2888 0.65037 -0.00008 0.00358 0.00000 0.00352 0.65388 D2889 2.63354 -0.00197 0.00657 0.00000 0.00647 2.64001 D2890 -0.63049 0.00004 -0.00013 0.00000 -0.00011 -0.63060 D2891 0.19258 -0.00034 -0.00056 0.00000 -0.00059 0.19199 D2892 1.18497 -0.00089 -0.00069 0.00000 -0.00073 1.18424 D2893 0.01258 -0.00005 0.00255 0.00000 0.00252 0.01510 D2894 1.99576 -0.00195 0.00555 0.00000 0.00547 2.00123 D2895 -1.89105 0.00012 0.00093 0.00000 0.00096 -1.89009 D2896 -1.06799 -0.00026 0.00050 0.00000 0.00049 -1.06750 D2897 -0.07559 -0.00081 0.00037 0.00000 0.00035 -0.07525 D2898 -1.24798 0.00003 0.00362 0.00000 0.00359 -1.24439 D2899 0.73520 -0.00187 0.00661 0.00000 0.00655 0.74174 D2900 -0.95034 -0.00030 0.00234 0.00000 0.00232 -0.94802 D2901 -0.12727 -0.00068 0.00191 0.00000 0.00184 -0.12543 D2902 0.86512 -0.00123 0.00178 0.00000 0.00170 0.86682 D2903 -0.30726 -0.00040 0.00503 0.00000 0.00495 -0.30231 D2904 1.67591 -0.00229 0.00802 0.00000 0.00790 1.68381 D2905 -2.62384 0.00046 -0.00533 0.00000 -0.00529 -2.62913 D2906 -1.80077 0.00008 -0.00577 0.00000 -0.00576 -1.80653 D2907 -0.80838 -0.00047 -0.00590 0.00000 -0.00590 -0.81428 D2908 -1.98076 0.00036 -0.00265 0.00000 -0.00266 -1.98342 D2909 0.00241 -0.00153 0.00034 0.00000 0.00030 0.00271 D2910 -0.43261 0.00099 -0.00002 0.00000 0.00003 -0.43258 D2911 -1.54601 0.00170 -0.00029 0.00000 -0.00022 -1.54623 D2912 0.88040 0.00087 -0.00166 0.00000 -0.00165 0.87875 D2913 0.23251 0.00042 0.00096 0.00000 0.00094 0.23345 D2914 -0.01868 0.00080 -0.00061 0.00000 -0.00059 -0.01927 D2915 -1.68650 0.00034 -0.00933 0.00000 -0.00932 -1.69582 D2916 0.28807 0.00037 0.00662 0.00000 0.00662 0.29469 D2917 -0.82533 0.00108 0.00635 0.00000 0.00637 -0.81896 D2918 1.60108 0.00025 0.00498 0.00000 0.00494 1.60602 D2919 0.95319 -0.00020 0.00760 0.00000 0.00752 0.96072 D2920 0.70200 0.00017 0.00603 0.00000 0.00600 0.70800 D2921 -0.96582 -0.00028 -0.00269 0.00000 -0.00273 -0.96855 D2922 1.59841 -0.00163 -0.01293 0.00000 -0.01253 1.58588 Item Value Threshold Converged? Maximum Force 0.045309 0.000450 NO RMS Force 0.003364 0.000300 NO Maximum Displacement 0.185746 0.001800 NO RMS Displacement 0.015082 0.001200 NO Predicted change in Energy=-1.217081D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.503064 -0.608678 -3.936400 2 34 0 1.916311 -0.633714 -4.234763 3 48 0 1.448651 -3.075690 -3.562279 4 48 0 1.239152 0.802580 -2.146931 5 34 0 5.719963 -3.294635 -3.967657 6 34 0 5.740992 0.966306 -2.266913 7 48 0 4.578491 -3.722960 -1.361086 8 48 0 4.593585 0.034707 0.065901 9 34 0 2.118434 -4.159318 -1.362817 10 34 0 1.998455 -0.002577 0.056600 11 48 0 1.230371 -2.324723 0.430986 12 34 0 5.881587 -2.344867 0.562291 13 48 0 4.481958 -3.040685 2.578456 14 34 0 5.743374 1.674993 1.912510 15 34 0 1.985193 -3.414415 2.824233 16 48 0 1.183375 1.438733 1.857304 17 48 0 1.134482 -1.536455 4.356841 18 34 0 1.875104 0.897959 4.325093 19 34 0 5.550197 -1.786737 4.975522 20 48 0 4.492035 0.716580 3.984748 21 48 0 4.368233 3.791199 1.456194 22 34 0 1.843283 4.093863 1.721189 23 48 0 1.112604 4.589071 -0.711307 24 34 0 5.429877 5.228826 -0.839663 25 48 0 4.329471 3.158313 -2.477259 26 34 0 1.866489 3.425015 -2.827708 27 48 0 -1.545499 -0.637924 -4.010694 28 34 0 -4.207508 -0.717279 -4.435118 29 48 0 -4.632055 -3.112763 -3.751382 30 48 0 -4.830259 0.706800 -2.287293 31 34 0 -1.135774 -2.938590 -3.343089 32 34 0 -1.304223 0.873111 -2.246593 33 48 0 -1.746613 -3.766452 -1.373515 34 48 0 -1.975295 -0.032468 -0.033094 35 34 0 -4.850300 -4.146630 -1.346812 36 34 0 -4.555555 -0.152618 0.030716 37 48 0 -5.293469 -2.397204 0.192864 38 34 0 -1.179715 -2.330666 0.481182 39 48 0 -2.017238 -3.103261 2.532941 40 34 0 -1.283832 1.403519 1.853019 41 34 0 -4.775558 -3.445878 2.615555 42 48 0 -5.244889 1.351281 1.652108 43 48 0 -5.385992 -1.506799 4.039845 44 34 0 -4.859848 0.883880 4.035657 45 34 0 -1.428909 -1.740187 4.706975 46 48 0 -2.060586 0.747811 3.954226 47 48 0 -2.043721 3.684083 1.489848 48 34 0 -4.607308 3.974164 1.522991 49 48 0 -5.182563 4.402029 -0.890868 50 34 0 -1.506738 4.880395 -0.884186 51 48 0 -2.004450 3.078864 -2.666715 52 34 0 -4.538003 3.319978 -2.997775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0068683 0.0048198 0.0048091 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9359.6797259986 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31816 LenP2D= 66829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 12 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.18724327 A.U. after 21 cycles Convg = 0.9316D-08 -V/T = 2.3029 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31816 LenP2D= 66829. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.026353679 -0.005077112 -0.025835842 2 34 -0.012823527 -0.023543903 0.017099982 3 48 0.004400240 -0.009644004 -0.020730682 4 48 -0.029924901 -0.024768078 -0.027506383 5 34 -0.010841455 0.013358735 0.018628213 6 34 -0.000113203 -0.002145007 -0.005203899 7 48 -0.013721968 -0.016009944 -0.043670067 8 48 0.001597392 -0.002292038 -0.034993950 9 34 0.024512258 0.009378291 0.030112375 10 34 0.002306309 -0.006331666 -0.018080984 11 48 0.044384484 0.001184281 -0.056440376 12 34 0.001413436 -0.014677403 -0.005614767 13 48 -0.005096893 0.028217197 -0.023810919 14 34 0.003600989 0.003644694 -0.011093059 15 34 0.018659363 -0.009075797 0.022721848 16 48 -0.028145482 0.034863879 -0.039563068 17 48 0.007549105 0.006304158 -0.012095438 18 34 -0.014081808 0.021394963 0.003678986 19 34 -0.009639509 -0.011482818 0.013000684 20 48 0.026091364 0.005960378 -0.014475397 21 48 -0.020966973 -0.019523295 -0.022129984 22 34 -0.004213288 0.016302134 0.021536350 23 48 -0.009734692 0.009729754 -0.005619263 24 34 0.013352201 0.001187788 0.013570706 25 48 -0.012964912 0.018802646 -0.036436601 26 34 0.003032926 -0.028594784 0.027306711 27 48 -0.000425230 -0.072397479 0.011096037 28 34 -0.019432352 -0.017121441 0.010523134 29 48 0.013629128 0.002934741 0.000754697 30 48 -0.024901193 -0.035409903 0.007670396 31 34 -0.005181651 -0.108044755 -0.015954628 32 34 0.005353970 0.034150284 -0.008912088 33 48 0.083841775 0.048771025 0.056668509 34 48 0.000675770 -0.004231558 0.005866508 35 34 0.043415077 -0.048840612 -0.015534414 36 34 -0.006663826 -0.036299328 -0.010364928 37 48 0.035461618 0.033066782 0.030050482 38 34 -0.012484823 -0.008969884 0.015175458 39 48 0.034652773 0.063122731 0.029886852 40 34 -0.011458777 -0.026965539 -0.002311634 41 34 0.025028218 -0.010974087 0.000452765 42 48 -0.061650184 0.043148836 0.027466577 43 48 0.017206331 0.011016384 0.004935674 44 34 -0.018384425 0.049832778 -0.006156501 45 34 0.004315445 0.015793716 0.017795935 46 48 0.041242583 0.067510791 0.026220294 47 48 -0.052727051 -0.007696596 -0.004587840 48 34 -0.001582056 0.024646357 0.025062500 49 48 -0.016302954 0.014073317 0.001317349 50 34 -0.017126896 0.012632458 0.005052081 51 48 -0.067684802 -0.000741809 -0.001522776 52 34 0.006198399 -0.040170259 0.024994384 ------------------------------------------------------------------- Cartesian Forces: Max 0.108044755 RMS 0.026784128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041194459 RMS 0.002912719 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99893. Iteration 1 RMS(Cart)= 0.01506937 RMS(Int)= 0.00029887 Iteration 2 RMS(Cart)= 0.00005309 RMS(Int)= 0.00027258 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00027258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92089 0.01122 0.06968 0.00000 0.07018 4.99107 R2 7.45318 0.00652 0.07649 0.00000 0.07643 7.52961 R3 7.52267 0.00612 0.08168 0.00000 0.08148 7.60415 R4 5.57267 -0.01257 0.11568 0.00000 0.11652 5.68919 R5 4.92788 0.00334 0.07388 0.00000 0.07453 5.00242 R6 7.63802 -0.00148 0.08214 0.00000 0.08156 7.71958 R7 7.66226 0.00395 0.08311 0.00000 0.08254 7.74480 R8 7.64100 0.00716 0.08474 0.00000 0.08460 7.72561 R9 4.86735 0.00833 0.06982 0.00000 0.07064 4.93799 R10 4.95690 0.01025 0.07373 0.00000 0.07429 5.03119 R11 6.55557 0.00564 0.04836 0.00000 0.04804 6.60360 R12 7.81170 0.01218 0.09446 0.00000 0.09465 7.90635 R13 7.33353 0.00912 0.07247 0.00000 0.07217 7.40569 R14 4.80321 0.01386 0.06269 0.00000 0.06299 4.86620 R15 7.68953 0.01525 0.08825 0.00000 0.08793 7.77746 R16 7.34535 0.01146 0.08685 0.00000 0.08701 7.43237 R17 4.90823 0.00130 0.07069 0.00000 0.07235 4.98058 R18 7.43447 0.02096 0.07305 0.00000 0.07212 7.50659 R19 7.73138 0.01020 0.09227 0.00000 0.09205 7.82343 R20 4.65976 0.00730 0.04947 0.00000 0.04932 4.70909 R21 7.65881 0.01388 0.08423 0.00000 0.08396 7.74277 R22 7.66253 0.01256 0.08133 0.00000 0.08100 7.74353 R23 7.65620 0.00954 0.08147 0.00000 0.08120 7.73740 R24 7.36961 0.00530 0.07463 0.00000 0.07421 7.44382 R25 5.25540 -0.00081 0.09607 0.00000 0.09669 5.35209 R26 6.89244 0.01521 0.06542 0.00000 0.06507 6.95750 R27 4.81182 0.00702 0.06138 0.00000 0.06145 4.87327 R28 7.43945 0.01245 0.07853 0.00000 0.07829 7.51773 R29 7.55243 0.01433 0.07553 0.00000 0.07554 7.62797 R30 5.43789 -0.00977 0.10634 0.00000 0.10705 5.54494 R31 5.21867 0.00221 0.08945 0.00000 0.08990 5.30857 R32 4.94283 0.00363 0.07547 0.00000 0.07621 5.01904 R33 7.59580 0.00111 0.08970 0.00000 0.08948 7.68528 R34 4.72140 0.01522 0.06072 0.00000 0.06124 4.78264 R35 7.64732 0.00702 0.08398 0.00000 0.08349 7.73082 R36 5.10456 -0.00095 0.09712 0.00000 0.09804 5.20261 R37 7.55768 0.00912 0.08524 0.00000 0.08477 7.64245 R38 4.90462 0.00229 0.06591 0.00000 0.06580 4.97042 R39 7.79415 0.01022 0.09228 0.00000 0.09195 7.88611 R40 5.19854 0.00226 0.08944 0.00000 0.09004 5.28859 R41 7.50757 0.00380 0.07583 0.00000 0.07535 7.58292 R42 5.14843 0.00418 0.08611 0.00000 0.08670 5.23512 R43 7.74786 0.01046 0.09309 0.00000 0.09288 7.84074 R44 7.51926 0.00390 0.07705 0.00000 0.07651 7.59577 R45 7.58130 0.00378 0.07580 0.00000 0.07531 7.65661 R46 7.62811 0.00332 0.07807 0.00000 0.07764 7.70575 R47 5.13092 0.00414 0.08809 0.00000 0.08855 5.21947 R48 4.67587 0.00840 0.05144 0.00000 0.05128 4.72715 R49 4.62279 0.01079 0.04758 0.00000 0.04735 4.67014 R50 7.48700 0.00360 0.07735 0.00000 0.07704 7.56404 R51 5.16999 0.00208 0.08542 0.00000 0.08594 5.25593 R52 7.60605 0.01341 0.08186 0.00000 0.08162 7.68766 R53 7.56903 0.01109 0.07796 0.00000 0.07766 7.64669 R54 7.12034 0.01684 0.06663 0.00000 0.06630 7.18664 R55 7.49869 0.01343 0.08140 0.00000 0.08127 7.57995 R56 4.55540 0.01306 0.04441 0.00000 0.04425 4.59965 R57 7.45695 0.01982 0.07126 0.00000 0.07099 7.52794 R58 4.82086 0.00900 0.06891 0.00000 0.06971 4.89057 R59 4.79332 0.01119 0.05705 0.00000 0.05761 4.85093 R60 7.70650 0.00905 0.07711 0.00000 0.07683 7.78334 R61 5.49629 -0.00909 0.10752 0.00000 0.10815 5.60444 R62 7.58126 -0.00201 0.07381 0.00000 0.07313 7.65440 R63 4.92003 0.00437 0.07777 0.00000 0.07842 4.99846 R64 4.84654 0.00613 0.06944 0.00000 0.07023 4.91677 R65 4.85455 0.01106 0.06805 0.00000 0.06871 4.92325 R66 7.34368 0.01097 0.07755 0.00000 0.07735 7.42103 R67 4.94982 0.00846 0.06560 0.00000 0.06608 5.01590 R68 7.55767 0.00292 0.08690 0.00000 0.08669 7.64435 R69 7.52061 0.00312 0.07936 0.00000 0.07892 7.59954 R70 5.17651 0.00170 0.08655 0.00000 0.08709 5.26360 R71 7.68248 0.00747 0.08621 0.00000 0.08601 7.76849 R72 7.49134 0.01308 0.07812 0.00000 0.07794 7.56928 R73 4.66283 0.00864 0.05252 0.00000 0.05251 4.71534 R74 7.41528 0.02040 0.06533 0.00000 0.06512 7.48040 R75 7.46161 0.01434 0.07682 0.00000 0.07677 7.53839 R76 4.80894 0.01074 0.06524 0.00000 0.06584 4.87477 R77 7.67326 0.00679 0.08430 0.00000 0.08407 7.75733 R78 7.49124 0.01064 0.07918 0.00000 0.07890 7.57014 R79 4.90422 0.01427 0.06939 0.00000 0.06978 4.97401 R80 7.46105 0.01070 0.08034 0.00000 0.08017 7.54123 R81 4.99870 0.00493 0.08881 0.00000 0.08950 5.08820 R82 5.46648 -0.01103 0.10597 0.00000 0.10662 5.57311 R83 7.52628 0.00812 0.08020 0.00000 0.07995 7.60624 R84 4.83164 0.01003 0.06524 0.00000 0.06593 4.89757 R85 7.54325 0.00582 0.07804 0.00000 0.07780 7.62105 R86 5.49804 -0.01003 0.10725 0.00000 0.10787 5.60591 R87 7.52911 -0.00137 0.07136 0.00000 0.07067 7.59978 R88 4.89003 0.00708 0.07010 0.00000 0.07070 4.96073 R89 7.44319 0.00900 0.07336 0.00000 0.07316 7.51635 R90 4.78161 0.01239 0.06422 0.00000 0.06483 4.84645 R91 7.47015 0.00722 0.08594 0.00000 0.08576 7.55591 R92 4.99106 0.00789 0.07613 0.00000 0.07673 5.06780 R93 7.51635 0.00917 0.07965 0.00000 0.07952 7.59588 R94 5.40463 -0.00943 0.09919 0.00000 0.09982 5.50445 R95 4.72818 0.01344 0.05345 0.00000 0.05403 4.78221 R96 5.09621 0.00782 0.08422 0.00000 0.08488 5.18109 R97 7.49221 0.00599 0.08729 0.00000 0.08750 7.57971 R98 7.45617 0.01383 0.07637 0.00000 0.07609 7.53226 R99 4.59271 0.00983 0.00112 0.00000 -0.00388 4.58883 R100 4.41302 0.01340 0.04198 0.00000 0.04183 4.45485 R101 7.74162 0.02463 0.08598 0.00000 0.08550 7.82712 R102 7.64641 0.01944 0.08384 0.00000 0.08356 7.72997 R103 7.51898 0.01964 0.07247 0.00000 0.07201 7.59099 R104 4.77547 0.01278 0.07126 0.00000 0.07256 4.84803 R105 5.01008 0.01196 0.07972 0.00000 0.08059 5.09067 R106 7.73909 0.01519 0.09806 0.00000 0.09847 7.83757 R107 6.66005 0.00301 0.05940 0.00000 0.06006 6.72012 R108 7.17283 0.00643 0.08058 0.00000 0.07923 7.25206 R109 4.96335 0.00297 0.08254 0.00000 0.08365 5.04701 R110 7.67763 0.01791 0.09085 0.00000 0.09006 7.76769 R111 6.67109 0.00879 0.05638 0.00000 0.05606 6.72715 R112 7.01461 0.00947 0.07639 0.00000 0.07605 7.09067 R113 4.70053 0.00112 0.06924 0.00000 0.06933 4.76986 R114 7.55904 0.01936 0.08167 0.00000 0.08130 7.64034 R115 7.58394 0.01942 0.08658 0.00000 0.08640 7.67034 R116 7.49458 0.01150 0.07004 0.00000 0.06981 7.56439 R117 7.00878 0.01099 0.07697 0.00000 0.07691 7.08569 R118 5.14717 0.00320 0.08918 0.00000 0.08984 5.23701 R119 4.19915 0.04119 0.02789 0.00000 0.03164 4.23079 R120 4.69398 0.00642 0.05418 0.00000 0.05413 4.74811 R121 4.44474 0.01241 0.03713 0.00000 0.03692 4.48166 R122 7.50953 0.01924 0.07748 0.00000 0.07705 7.58658 R123 5.90917 -0.00540 0.15989 0.00000 0.16017 6.06934 R124 7.77056 0.00780 0.09075 0.00000 0.09061 7.86117 R125 4.55998 0.01000 0.05152 0.00000 0.05157 4.61156 R126 7.50520 0.01770 0.07612 0.00000 0.07608 7.58128 R127 4.88276 0.00209 0.06645 0.00000 0.06657 4.94933 R128 7.71168 0.01154 0.09069 0.00000 0.09078 7.80246 R129 4.69746 0.00634 0.05389 0.00000 0.05368 4.75114 R130 7.56270 0.01847 0.07929 0.00000 0.07902 7.64172 R131 4.66636 0.00593 0.04900 0.00000 0.04888 4.71525 R132 7.42663 0.01644 0.07328 0.00000 0.07307 7.49970 R133 7.67955 0.02072 0.07095 0.00000 0.07065 7.75020 R134 7.59115 0.01587 0.07665 0.00000 0.07645 7.66759 R135 7.70332 0.01525 0.08615 0.00000 0.08611 7.78943 R136 4.48287 0.03673 0.04816 0.00000 0.04942 4.53229 R137 4.47549 0.01389 0.04167 0.00000 0.04173 4.51722 R138 4.37740 0.02181 0.03353 0.00000 0.03335 4.41075 R139 7.72437 0.00664 0.09829 0.00000 0.09830 7.82267 R140 5.08381 0.00690 0.08272 0.00000 0.08331 5.16712 R141 7.60198 0.02404 0.08607 0.00000 0.08619 7.68817 R142 7.46398 0.01158 0.07509 0.00000 0.07505 7.53902 R143 4.43505 0.01371 0.03607 0.00000 0.03586 4.47090 R144 5.25484 0.00141 0.09133 0.00000 0.09181 5.34666 R145 7.59847 0.00154 0.07824 0.00000 0.07775 7.67622 R146 4.97487 0.00920 0.06537 0.00000 0.06580 5.04068 R147 7.75771 0.01429 0.08530 0.00000 0.08501 7.84272 R148 4.41095 0.02005 0.02884 0.00000 0.02863 4.43959 R149 4.59413 0.00841 0.04685 0.00000 0.04675 4.64088 R150 4.69066 0.01178 0.05899 0.00000 0.05968 4.75034 R151 7.04283 0.01550 0.05793 0.00000 0.05740 7.10023 R152 4.64735 0.02367 0.04875 0.00000 0.04932 4.69668 R153 7.51239 0.01142 0.07591 0.00000 0.07559 7.58798 R154 7.49146 0.01000 0.07620 0.00000 0.07613 7.56759 R155 5.10670 0.00329 0.08305 0.00000 0.08363 5.19033 R156 7.50620 0.00976 0.07767 0.00000 0.07782 7.58403 R157 4.62585 0.01397 0.05850 0.00000 0.05962 4.68547 R158 7.59400 0.00275 0.08167 0.00000 0.08134 7.67534 R159 5.29832 0.00202 0.10893 0.00000 0.10947 5.40779 R160 5.05507 0.00656 0.07807 0.00000 0.07849 5.13356 R161 7.24412 0.02104 0.06480 0.00000 0.06466 7.30878 R162 4.87579 0.01589 0.05492 0.00000 0.05524 4.93104 R163 7.56730 0.00580 0.06480 0.00000 0.06465 7.63195 R164 5.12515 0.00448 0.08657 0.00000 0.08728 5.21242 R165 7.93794 0.01206 0.08889 0.00000 0.08878 8.02672 R166 4.75847 0.00888 0.06227 0.00000 0.06287 4.82135 R167 7.32005 0.00548 0.06040 0.00000 0.06002 7.38007 R168 4.63863 0.01344 0.05507 0.00000 0.05558 4.69421 R169 4.88071 0.01135 0.05870 0.00000 0.05914 4.93984 R170 4.84987 0.01274 0.05894 0.00000 0.05931 4.90919 A1 1.98226 -0.00041 0.00329 0.00000 0.00304 1.98530 A2 2.15403 0.00147 0.01350 0.00000 0.01320 2.16723 A3 1.65503 0.00238 0.00576 0.00000 0.00577 1.66080 A4 1.70803 0.00271 0.00781 0.00000 0.00780 1.71582 A5 1.57845 0.00054 0.00036 0.00000 0.00033 1.57879 A6 1.31900 -0.00125 0.00240 0.00000 0.00228 1.32128 A7 2.32498 0.00135 0.01082 0.00000 0.01069 2.33566 A8 1.59371 0.00145 0.00217 0.00000 0.00219 1.59590 A9 2.11210 0.00070 0.00091 0.00000 0.00091 2.11301 A10 2.29964 -0.00089 0.00796 0.00000 0.00774 2.30738 A11 1.45788 0.00030 0.01037 0.00000 0.01020 1.46807 A12 1.57283 0.00084 0.00091 0.00000 0.00094 1.57378 A13 1.94014 -0.00002 -0.00095 0.00000 -0.00112 1.93902 A14 1.71709 -0.00104 0.00821 0.00000 0.00802 1.72511 A15 2.62618 -0.00036 0.00419 0.00000 0.00404 2.63023 A16 1.61940 -0.00010 0.00371 0.00000 0.00373 1.62313 A17 2.08139 -0.00035 0.00022 0.00000 0.00025 2.08164 A18 1.71599 0.00080 0.00665 0.00000 0.00655 1.72254 A19 1.58999 -0.00101 -0.00070 0.00000 -0.00078 1.58921 A20 1.76534 0.00034 -0.00304 0.00000 -0.00307 1.76227 A21 2.41220 0.00202 -0.01629 0.00000 -0.01721 2.39499 A22 2.48420 -0.00031 -0.00274 0.00000 -0.00278 2.48142 A23 1.73127 0.00043 0.00725 0.00000 0.00713 1.73840 A24 2.19233 0.00216 0.01505 0.00000 0.01490 2.20723 A25 1.66191 0.00102 0.00435 0.00000 0.00428 1.66619 A26 1.72405 -0.00038 -0.01770 0.00000 -0.01842 1.70563 A27 2.04788 0.00049 -0.00291 0.00000 -0.00292 2.04495 A28 1.57395 -0.00139 0.00040 0.00000 0.00035 1.57430 A29 1.68812 -0.00026 0.00755 0.00000 0.00747 1.69559 A30 1.44159 0.00436 -0.01824 0.00000 -0.01883 1.42276 A31 1.50383 0.00077 -0.00240 0.00000 -0.00240 1.50143 A32 2.48371 -0.00054 -0.00181 0.00000 -0.00186 2.48185 A33 2.43942 0.00546 -0.00545 0.00000 -0.00520 2.43422 A34 1.88618 -0.00064 -0.00080 0.00000 -0.00073 1.88545 A35 2.17753 -0.00110 0.00244 0.00000 0.00242 2.17995 A36 1.78409 0.00261 -0.00331 0.00000 -0.00235 1.78175 A37 1.22147 -0.00278 -0.00227 0.00000 -0.00216 1.21932 A38 1.52693 0.00084 -0.00147 0.00000 -0.00146 1.52547 A39 1.42434 0.00667 -0.01156 0.00000 -0.01122 1.41311 A40 1.60427 -0.00161 0.00024 0.00000 0.00018 1.60445 A41 1.58495 -0.00075 -0.00078 0.00000 -0.00085 1.58410 A42 2.10692 -0.00080 0.00016 0.00000 0.00011 2.10703 A43 2.11323 0.00044 0.00007 0.00000 0.00012 2.11335 A44 1.61011 0.00089 -0.00126 0.00000 -0.00119 1.60892 A45 1.82995 -0.00028 -0.00112 0.00000 -0.00108 1.82887 A46 2.51698 0.00052 -0.00076 0.00000 -0.00072 2.51626 A47 2.56009 -0.00047 -0.00087 0.00000 -0.00092 2.55918 A48 2.51305 0.00078 -0.00072 0.00000 -0.00066 2.51239 A49 1.68713 0.00149 0.00530 0.00000 0.00523 1.69236 A50 2.04091 0.00074 0.00645 0.00000 0.00638 2.04730 A51 1.65522 0.00103 0.00463 0.00000 0.00458 1.65980 A52 2.63721 0.00142 0.00604 0.00000 0.00598 2.64318 A53 2.50118 -0.00009 -0.00387 0.00000 -0.00386 2.49732 A54 1.62960 0.00097 0.00117 0.00000 0.00115 1.63076 A55 1.83719 -0.00110 -0.00778 0.00000 -0.00772 1.82947 A56 1.81509 -0.00113 -0.00477 0.00000 -0.00472 1.81037 A57 2.12002 -0.00038 -0.00094 0.00000 -0.00095 2.11906 A58 2.00189 -0.00129 -0.00690 0.00000 -0.00686 1.99503 A59 1.53834 -0.00008 -0.00079 0.00000 -0.00079 1.53755 A60 1.55481 -0.00020 -0.00013 0.00000 -0.00015 1.55466 A61 2.07830 0.00038 -0.00017 0.00000 -0.00020 2.07810 A62 2.09158 -0.00018 -0.00073 0.00000 -0.00070 2.09089 A63 2.48069 -0.00081 -0.00485 0.00000 -0.00474 2.47595 A64 1.63405 -0.00003 0.00134 0.00000 0.00133 1.63537 A65 1.59702 0.00032 0.00047 0.00000 0.00041 1.59743 A66 2.13053 0.00043 0.00065 0.00000 0.00061 2.13113 A67 1.58016 0.00001 0.00008 0.00000 0.00011 1.58027 A68 1.69555 0.00162 0.00300 0.00000 0.00296 1.69851 A69 2.54674 -0.00020 0.00066 0.00000 0.00067 2.54740 A70 2.57797 -0.00052 0.00222 0.00000 0.00220 2.58017 A71 1.91690 -0.00019 0.00074 0.00000 0.00074 1.91764 A72 2.57302 -0.00026 0.00092 0.00000 0.00094 2.57396 A73 1.56893 0.00004 0.00026 0.00000 0.00027 1.56920 A74 1.59972 -0.00140 -0.00019 0.00000 -0.00021 1.59951 A75 2.04563 0.00143 0.00520 0.00000 0.00513 2.05076 A76 2.16853 0.00078 0.00092 0.00000 0.00094 2.16947 A77 1.93007 0.00034 0.00098 0.00000 0.00098 1.93105 A78 1.26856 0.00067 -0.00051 0.00000 -0.00049 1.26807 A79 2.15569 0.00075 0.00056 0.00000 0.00057 2.15627 A80 2.08944 -0.00051 0.00066 0.00000 0.00067 2.09011 A81 2.11964 -0.00103 -0.00063 0.00000 -0.00065 2.11899 A82 2.65475 0.00127 0.00518 0.00000 0.00510 2.65985 A83 1.58942 0.00048 0.00116 0.00000 0.00118 1.59060 A84 1.61492 -0.00033 0.00171 0.00000 0.00173 1.61664 A85 2.11818 0.00029 0.00118 0.00000 0.00118 2.11936 A86 1.57057 -0.00103 -0.00019 0.00000 -0.00020 1.57037 A87 1.66785 0.00086 0.00549 0.00000 0.00541 1.67326 A88 2.16046 0.00091 0.00095 0.00000 0.00095 2.16141 A89 1.59136 -0.00013 0.00080 0.00000 0.00079 1.59216 A90 1.59871 -0.00011 0.00083 0.00000 0.00084 1.59956 A91 2.12508 0.00032 0.00010 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0.00003 0.00075 0.00000 0.00075 -0.02433 D1866 0.94510 0.00042 0.00135 0.00000 0.00138 0.94648 D1867 -0.54104 -0.00003 -0.01001 0.00000 -0.00982 -0.55086 D1868 1.73007 -0.00046 0.01013 0.00000 0.01013 1.74020 D1869 -1.72742 -0.00033 -0.00722 0.00000 -0.00720 -1.73462 D1870 -0.75723 0.00006 -0.00662 0.00000 -0.00658 -0.76381 D1871 -2.24337 -0.00039 -0.01798 0.00000 -0.01778 -2.26115 D1872 0.02774 -0.00082 0.00216 0.00000 0.00217 0.02991 D1873 0.95475 0.00092 0.00068 0.00000 0.00066 0.95541 D1874 0.10979 0.00115 -0.00658 0.00000 -0.00659 0.10321 D1875 -0.02720 0.00056 -0.00120 0.00000 -0.00116 -0.02836 D1876 -1.76617 0.00173 -0.00940 0.00000 -0.00916 -1.77534 D1877 1.67099 0.00012 0.00634 0.00000 0.00625 1.67724 D1878 0.82603 0.00035 -0.00092 0.00000 -0.00099 0.82504 D1879 0.68904 -0.00025 0.00447 0.00000 0.00443 0.69348 D1880 -1.04993 0.00092 -0.00374 0.00000 -0.00357 -1.05350 D1881 0.53948 0.00126 0.00111 0.00000 0.00110 0.54058 D1882 -0.30548 0.00149 -0.00615 0.00000 -0.00614 -0.31163 D1883 -0.44247 0.00089 -0.00076 0.00000 -0.00072 -0.44319 D1884 -2.18145 0.00207 -0.00897 0.00000 -0.00872 -2.19017 D1885 -0.85260 -0.00100 -0.00904 0.00000 -0.00898 -0.86159 D1886 -1.69757 -0.00077 -0.01630 0.00000 -0.01623 -1.71379 D1887 -1.83455 -0.00136 -0.01091 0.00000 -0.01080 -1.84536 D1888 2.70965 -0.00019 -0.01912 0.00000 -0.01881 2.69085 D1889 -0.64370 -0.00017 0.00128 0.00000 0.00123 -0.64247 D1890 -1.48866 0.00006 -0.00597 0.00000 -0.00601 -1.49467 D1891 -1.62565 -0.00054 -0.00059 0.00000 -0.00059 -1.62624 D1892 2.91856 0.00063 -0.00880 0.00000 -0.00859 2.90997 D1893 1.69981 -0.00176 -0.01640 0.00000 -0.01610 1.68371 D1894 -0.02971 0.00043 -0.00010 0.00000 -0.00010 -0.02981 D1895 0.58275 -0.00051 0.00028 0.00000 0.00027 0.58302 D1896 -0.52391 0.00150 -0.00029 0.00000 -0.00021 -0.52413 D1897 0.94761 0.00039 0.00003 0.00000 0.00000 0.94761 D1898 -1.78474 0.00020 -0.01271 0.00000 -0.01256 -1.79730 D1899 -1.54937 0.00094 0.00105 0.00000 0.00105 -1.54832 D1900 -1.58229 0.00083 0.00119 0.00000 0.00123 -1.58105 D1901 -0.96983 -0.00012 0.00157 0.00000 0.00160 -0.96823 D1902 -2.07649 0.00189 0.00100 0.00000 0.00112 -2.07537 D1903 -0.60497 0.00078 0.00132 0.00000 0.00134 -0.60363 D1904 2.94587 0.00059 -0.01141 0.00000 -0.01123 2.93464 D1905 -3.10194 0.00133 0.00234 0.00000 0.00238 -3.09956 D1906 -1.75282 0.00049 -0.00883 0.00000 -0.00874 -1.76157 D1907 -1.14037 -0.00045 -0.00846 0.00000 -0.00837 -1.14874 D1908 -2.24703 0.00156 -0.00903 0.00000 -0.00885 -2.25588 D1909 -0.77551 0.00045 -0.00870 0.00000 -0.00864 -0.78414 D1910 2.77533 0.00026 -0.02144 0.00000 -0.02120 2.75413 D1911 3.01070 0.00100 -0.00769 0.00000 -0.00759 3.00311 D1912 -0.47998 -0.00059 -0.00029 0.00000 -0.00031 -0.48030 D1913 0.13247 -0.00153 0.00008 0.00000 0.00006 0.13253 D1914 -0.97419 0.00048 -0.00049 0.00000 -0.00042 -0.97461 D1915 0.49734 -0.00063 -0.00016 0.00000 -0.00021 0.49713 D1916 -2.23502 -0.00082 -0.01290 0.00000 -0.01277 -2.24779 D1917 -1.99964 -0.00008 0.00085 0.00000 0.00084 -1.99880 D1918 0.39309 0.00161 0.00936 0.00000 0.00932 0.40242 D1919 1.00555 0.00066 0.00974 0.00000 0.00969 1.01524 D1920 -0.10111 0.00267 0.00916 0.00000 0.00921 -0.09190 D1921 1.37041 0.00156 0.00949 0.00000 0.00943 1.37984 D1922 -1.36194 0.00137 -0.00325 0.00000 -0.00313 -1.36507 D1923 -1.12656 0.00211 0.01050 0.00000 0.01047 -1.11609 D1924 -0.94924 -0.00025 -0.00046 0.00000 -0.00044 -0.94968 D1925 0.37499 -0.00151 -0.00032 0.00000 -0.00038 0.37461 D1926 -0.56104 0.00016 0.00157 0.00000 0.00159 -0.55945 D1927 0.02081 -0.00018 0.00038 0.00000 0.00037 0.02118 D1928 1.55061 -0.00068 -0.00182 0.00000 -0.00182 1.54879 D1929 1.81994 -0.00159 0.01341 0.00000 0.01322 1.83315 D1930 -0.44276 0.00129 0.00065 0.00000 0.00070 -0.44206 D1931 0.88146 0.00002 0.00080 0.00000 0.00076 0.88222 D1932 -0.05457 0.00169 0.00268 0.00000 0.00273 -0.05184 D1933 0.52728 0.00136 0.00150 0.00000 0.00152 0.52880 D1934 2.05708 0.00086 -0.00070 0.00000 -0.00067 2.05641 D1935 2.32641 -0.00005 0.01453 0.00000 0.01436 2.34077 D1936 -1.34983 -0.00133 -0.00986 0.00000 -0.00979 -1.35963 D1937 -0.02561 -0.00260 -0.00972 0.00000 -0.00974 -0.03534 D1938 -0.96164 -0.00092 -0.00783 0.00000 -0.00777 -0.96941 D1939 -0.37979 -0.00126 -0.00902 0.00000 -0.00898 -0.38877 D1940 1.15001 -0.00176 -0.01122 0.00000 -0.01117 1.13884 D1941 1.41934 -0.00267 0.00402 0.00000 0.00386 1.42320 D1942 0.61742 -0.00069 -0.00118 0.00000 -0.00119 0.61623 D1943 1.94165 -0.00196 -0.00104 0.00000 -0.00114 1.94051 D1944 1.00562 -0.00029 0.00085 0.00000 0.00083 1.00645 D1945 1.58747 -0.00062 -0.00034 0.00000 -0.00038 1.58709 D1946 3.11727 -0.00112 -0.00254 0.00000 -0.00257 3.11470 D1947 -2.89659 -0.00203 0.01270 0.00000 0.01246 -2.88413 D1948 0.78933 -0.00086 0.00975 0.00000 0.00965 0.79898 D1949 2.11356 -0.00213 0.00989 0.00000 0.00971 2.12326 D1950 1.17753 -0.00046 0.01178 0.00000 0.01167 1.18920 D1951 1.75937 -0.00079 0.01059 0.00000 0.01046 1.76984 D1952 -2.99401 -0.00129 0.00839 0.00000 0.00827 -2.98574 D1953 -2.72468 -0.00220 0.02363 0.00000 0.02330 -2.70138 D1954 1.31420 -0.00642 0.02178 0.00000 0.02170 1.33590 D1955 1.83481 -0.00137 0.01347 0.00000 0.01340 1.84821 D1956 1.16076 -0.00599 0.01204 0.00000 0.01209 1.17285 D1957 1.68137 -0.00095 0.00373 0.00000 0.00379 1.68516 D1958 0.01318 -0.00548 0.01560 0.00000 0.01588 0.02906 D1959 0.53378 -0.00044 0.00729 0.00000 0.00758 0.54136 D1960 -0.78898 -0.00367 0.00905 0.00000 0.00926 -0.77972 D1961 -0.26837 0.00137 0.00074 0.00000 0.00096 -0.26741 D1962 -0.46271 -0.00523 0.01114 0.00000 0.01125 -0.45146 D1963 0.05789 -0.00018 0.00283 0.00000 0.00295 0.06085 D1964 -1.41689 -0.00388 0.01050 0.00000 0.01067 -1.40623 D1965 -0.89629 0.00116 0.00219 0.00000 0.00237 -0.89392 D1966 -1.11990 -0.00036 -0.00682 0.00000 -0.00676 -1.12666 D1967 -1.70517 -0.00002 -0.00667 0.00000 -0.00669 -1.71186 D1968 -0.69889 0.00040 -0.00495 0.00000 -0.00490 -0.70379 D1969 0.58666 -0.00003 -0.00731 0.00000 -0.00717 0.57949 D1970 1.09883 0.00202 -0.00150 0.00000 -0.00149 1.09734 D1971 0.22007 -0.00247 0.00388 0.00000 0.00402 0.22409 D1972 -0.36520 -0.00213 0.00402 0.00000 0.00409 -0.36111 D1973 0.64107 -0.00171 0.00575 0.00000 0.00588 0.64695 D1974 1.92663 -0.00214 0.00339 0.00000 0.00361 1.93023 D1975 2.43880 -0.00009 0.00920 0.00000 0.00928 2.44808 D1976 -1.03736 0.00028 -0.00032 0.00000 -0.00023 -1.03758 D1977 -1.62263 0.00062 -0.00017 0.00000 -0.00016 -1.62279 D1978 -0.61635 0.00104 0.00155 0.00000 0.00163 -0.61472 D1979 0.66920 0.00061 -0.00081 0.00000 -0.00064 0.66856 D1980 1.18137 0.00266 0.00500 0.00000 0.00504 1.18641 D1981 0.75702 0.00449 -0.01103 0.00000 -0.01118 0.74584 D1982 0.17175 0.00483 -0.01089 0.00000 -0.01111 0.16064 D1983 1.17803 0.00525 -0.00916 0.00000 -0.00932 1.16870 D1984 2.46358 0.00483 -0.01152 0.00000 -0.01160 2.45198 D1985 2.97575 0.00688 -0.00571 0.00000 -0.00592 2.96983 D1986 0.52612 -0.00024 -0.00175 0.00000 -0.00168 0.52444 D1987 -0.05915 0.00010 -0.00160 0.00000 -0.00161 -0.06076 D1988 0.94713 0.00052 0.00012 0.00000 0.00018 0.94730 D1989 2.23268 0.00010 -0.00224 0.00000 -0.00210 2.23058 D1990 2.74485 0.00215 0.00357 0.00000 0.00358 2.74844 D1991 2.91697 0.01241 -0.02478 0.00000 -0.02503 2.89194 D1992 -2.13138 0.01171 -0.02220 0.00000 -0.02323 -2.15461 D1993 3.06619 0.00077 -0.00216 0.00000 -0.00223 3.06396 D1994 1.87547 0.00106 -0.00633 0.00000 -0.00633 1.86915 D1995 -2.01236 0.00095 0.00387 0.00000 0.00382 -2.00854 D1996 0.70861 -0.00041 0.00485 0.00000 0.00491 0.71352 D1997 -3.02008 0.00393 0.00760 0.00000 0.00753 -3.01256 D1998 2.65971 -0.00144 0.00712 0.00000 0.00719 2.66689 D1999 1.38062 0.00010 0.00564 0.00000 0.00570 1.38632 D2000 1.66984 -0.00063 0.00511 0.00000 0.00518 1.67501 D2001 -0.04162 -0.00062 0.00017 0.00000 0.00019 -0.04143 D2002 2.51288 0.00372 0.00291 0.00000 0.00281 2.51569 D2003 1.90948 -0.00165 0.00244 0.00000 0.00247 1.91195 D2004 0.63040 -0.00012 0.00096 0.00000 0.00098 0.63138 D2005 0.91961 -0.00085 0.00042 0.00000 0.00046 0.92007 D2006 -2.62163 0.00068 -0.00643 0.00000 -0.00639 -2.62802 D2007 -0.06713 0.00502 -0.00368 0.00000 -0.00377 -0.07090 D2008 -0.67053 -0.00035 -0.00416 0.00000 -0.00411 -0.67464 D2009 -1.94961 0.00119 -0.00564 0.00000 -0.00560 -1.95521 D2010 -1.66040 0.00046 -0.00617 0.00000 -0.00612 -1.66652 D2011 -1.89383 0.00103 -0.00077 0.00000 -0.00078 -1.89461 D2012 0.66066 0.00537 0.00197 0.00000 0.00184 0.66250 D2013 0.05727 -0.00001 0.00149 0.00000 0.00150 0.05876 D2014 -1.22182 0.00153 0.00002 0.00000 0.00001 -1.22181 D2015 -0.93260 0.00080 -0.00052 0.00000 -0.00051 -0.93311 D2016 -0.80802 0.00011 -0.00344 0.00000 -0.00342 -0.81144 D2017 1.74648 0.00445 -0.00070 0.00000 -0.00080 1.74567 D2018 1.14308 -0.00093 -0.00118 0.00000 -0.00114 1.14194 D2019 -0.13600 0.00061 -0.00266 0.00000 -0.00263 -0.13863 D2020 0.15321 -0.00012 -0.00319 0.00000 -0.00315 0.15006 D2021 -1.07186 0.00007 0.00048 0.00000 0.00045 -1.07141 D2022 1.48264 0.00441 0.00323 0.00000 0.00307 1.48570 D2023 0.87924 -0.00096 0.00275 0.00000 0.00273 0.88197 D2024 -0.39984 0.00058 0.00127 0.00000 0.00124 -0.39860 D2025 -0.11063 -0.00015 0.00074 0.00000 0.00072 -0.10991 D2026 -0.64171 -0.00061 -0.00045 0.00000 -0.00040 -0.64211 D2027 0.32374 -0.00055 0.00016 0.00000 0.00021 0.32394 D2028 -3.10258 -0.00104 0.00156 0.00000 0.00162 -3.10097 D2029 -2.53142 0.00034 -0.00052 0.00000 -0.00044 -2.53186 D2030 -1.25050 -0.00157 0.00081 0.00000 0.00088 -1.24962 D2031 -1.52971 -0.00114 0.00138 0.00000 0.00142 -1.52829 D2032 0.88502 0.00021 0.00023 0.00000 0.00030 0.88532 D2033 2.78042 -0.00166 -0.00063 0.00000 -0.00055 2.77986 D2034 1.51583 -0.00063 -0.00060 0.00000 -0.00054 1.51529 D2035 0.06207 -0.00045 0.00191 0.00000 0.00198 0.06405 D2036 1.02752 -0.00039 0.00252 0.00000 0.00259 1.03010 D2037 -2.39880 -0.00087 0.00393 0.00000 0.00400 -2.39481 D2038 -1.82764 0.00050 0.00185 0.00000 0.00194 -1.82570 D2039 -0.54672 -0.00141 0.00318 0.00000 0.00326 -0.54346 D2040 -0.82593 -0.00098 0.00374 0.00000 0.00379 -0.82214 D2041 1.58880 0.00038 0.00259 0.00000 0.00268 1.59148 D2042 -2.79899 -0.00150 0.00174 0.00000 0.00182 -2.79716 D2043 2.21961 -0.00046 0.00177 0.00000 0.00184 2.22145 D2044 2.50555 0.00101 0.00025 0.00000 0.00015 2.50569 D2045 -2.81219 0.00107 0.00086 0.00000 0.00075 -2.81144 D2046 0.04468 0.00059 0.00226 0.00000 0.00216 0.04684 D2047 0.61584 0.00196 0.00018 0.00000 0.00010 0.61595 D2048 1.89676 0.00005 0.00151 0.00000 0.00143 1.89818 D2049 1.61755 0.00048 0.00208 0.00000 0.00196 1.61951 D2050 -2.25091 0.00183 0.00092 0.00000 0.00085 -2.25006 D2051 -0.35551 -0.00004 0.00007 0.00000 -0.00001 -0.35552 D2052 -1.62010 0.00100 0.00010 0.00000 0.00001 -1.62009 D2053 1.83217 -0.00081 -0.00275 0.00000 -0.00289 1.82927 D2054 2.79762 -0.00075 -0.00214 0.00000 -0.00229 2.79532 D2055 -0.62870 -0.00123 -0.00074 0.00000 -0.00088 -0.62958 D2056 -0.05754 0.00014 -0.00282 0.00000 -0.00294 -0.06047 D2057 1.22338 -0.00177 -0.00148 0.00000 -0.00161 1.22177 D2058 0.94417 -0.00134 -0.00092 0.00000 -0.00108 0.94309 D2059 -2.92429 0.00001 -0.00207 0.00000 -0.00219 -2.92648 D2060 -1.02889 -0.00186 -0.00293 0.00000 -0.00305 -1.03194 D2061 -2.29348 -0.00082 -0.00290 0.00000 -0.00303 -2.29651 D2062 0.75667 -0.00014 -0.00049 0.00000 -0.00070 0.75598 D2063 1.72212 -0.00009 0.00012 0.00000 -0.00009 1.72203 D2064 -1.70420 -0.00057 0.00152 0.00000 0.00132 -1.70288 D2065 -1.13303 0.00081 -0.00056 0.00000 -0.00074 -1.13377 D2066 0.14788 -0.00110 0.00077 0.00000 0.00058 0.14847 D2067 -0.13133 -0.00068 0.00134 0.00000 0.00112 -0.13021 D2068 2.28340 0.00068 0.00019 0.00000 0.00000 2.28341 D2069 -2.10438 -0.00120 -0.00067 0.00000 -0.00085 -2.10523 D2070 2.91421 -0.00016 -0.00064 0.00000 -0.00083 2.91338 D2071 -0.64121 -0.00019 -0.00128 0.00000 -0.00123 -0.64244 D2072 -2.56375 0.00011 -0.00071 0.00000 -0.00064 -2.56438 D2073 3.08616 -0.00166 -0.00328 0.00000 -0.00321 3.08295 D2074 -1.33622 -0.00134 -0.00438 0.00000 -0.00428 -1.34050 D2075 0.06336 -0.00002 0.00124 0.00000 0.00132 0.06468 D2076 -1.85917 0.00029 0.00181 0.00000 0.00191 -1.85727 D2077 -2.49245 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0.00000 0.00645 1.67435 D2853 1.17712 0.00010 -0.00379 0.00000 -0.00379 1.17333 D2854 -0.45015 0.00019 0.00248 0.00000 0.00249 -0.44766 D2855 0.00640 0.00062 -0.00223 0.00000 -0.00220 0.00420 D2856 -2.40895 0.00183 -0.00002 0.00000 0.00003 -2.40892 D2857 0.47762 0.00256 0.00751 0.00000 0.00745 0.48507 D2858 -0.01316 0.00139 -0.00281 0.00000 -0.00279 -0.01595 D2859 -1.64044 0.00149 0.00346 0.00000 0.00350 -1.63694 D2860 -1.18388 0.00192 -0.00124 0.00000 -0.00119 -1.18507 D2861 -2.85761 -0.00266 -0.00571 0.00000 -0.00559 -2.86320 D2862 0.02895 -0.00193 0.00181 0.00000 0.00184 0.03079 D2863 -0.46182 -0.00310 -0.00850 0.00000 -0.00840 -0.47023 D2864 -2.08910 -0.00300 -0.00223 0.00000 -0.00212 -2.09122 D2865 -1.63254 -0.00257 -0.00694 0.00000 -0.00681 -1.63935 D2866 -0.67271 -0.00085 -0.00412 0.00000 -0.00415 -0.67686 D2867 2.21385 -0.00012 0.00340 0.00000 0.00328 2.21713 D2868 1.72307 -0.00129 -0.00691 0.00000 -0.00696 1.71611 D2869 0.09580 -0.00119 -0.00064 0.00000 -0.00068 0.09512 D2870 0.55235 -0.00076 -0.00535 0.00000 -0.00537 0.54699 D2871 1.76512 -0.00096 -0.01513 0.00000 -0.01467 1.75045 D2872 0.42940 -0.00034 0.00292 0.00000 0.00290 0.43230 D2873 -0.27448 0.00107 -0.00534 0.00000 -0.00534 -0.27982 D2874 1.52244 -0.00082 0.00111 0.00000 0.00111 1.52355 D2875 0.81856 0.00059 -0.00715 0.00000 -0.00712 0.81143 D2876 -0.02289 -0.00010 0.00083 0.00000 0.00086 -0.02203 D2877 -0.72677 0.00131 -0.00742 0.00000 -0.00738 -0.73415 D2878 -0.26004 0.00085 0.00089 0.00000 0.00092 -0.25912 D2879 -0.96392 0.00226 -0.00737 0.00000 -0.00732 -0.97124 D2880 -0.98578 -0.00037 0.00316 0.00000 0.00320 -0.98258 D2881 -1.68966 0.00104 -0.00509 0.00000 -0.00504 -1.69469 D2882 1.65245 0.00106 0.00716 0.00000 0.00717 1.65961 D2883 0.94856 0.00247 -0.00110 0.00000 -0.00107 0.94750 D2884 -1.76186 0.00196 0.01208 0.00000 0.01181 -1.75004 D2885 0.00818 0.00002 0.00088 0.00000 0.00087 0.00905 D2886 0.83077 -0.00033 0.00041 0.00000 0.00037 0.83114 D2887 1.82302 -0.00089 0.00027 0.00000 0.00022 1.82324 D2888 0.65388 -0.00017 0.00351 0.00000 0.00345 0.65734 D2889 2.64001 -0.00210 0.00646 0.00000 0.00637 2.64638 D2890 -0.63060 0.00011 -0.00011 0.00000 -0.00010 -0.63071 D2891 0.19199 -0.00023 -0.00059 0.00000 -0.00061 0.19138 D2892 1.18424 -0.00080 -0.00073 0.00000 -0.00076 1.18348 D2893 0.01510 -0.00008 0.00251 0.00000 0.00248 0.01758 D2894 2.00123 -0.00200 0.00546 0.00000 0.00539 2.00662 D2895 -1.89009 0.00012 0.00096 0.00000 0.00098 -1.88911 D2896 -1.06750 -0.00023 0.00049 0.00000 0.00048 -1.06702 D2897 -0.07525 -0.00079 0.00035 0.00000 0.00033 -0.07492 D2898 -1.24439 -0.00007 0.00359 0.00000 0.00356 -1.24082 D2899 0.74174 -0.00200 0.00654 0.00000 0.00648 0.74822 D2900 -0.94802 -0.00031 0.00232 0.00000 0.00229 -0.94573 D2901 -0.12543 -0.00065 0.00184 0.00000 0.00178 -0.12364 D2902 0.86682 -0.00122 0.00170 0.00000 0.00163 0.86846 D2903 -0.30231 -0.00050 0.00494 0.00000 0.00487 -0.29744 D2904 1.68381 -0.00242 0.00789 0.00000 0.00778 1.69160 D2905 -2.62913 0.00065 -0.00528 0.00000 -0.00523 -2.63436 D2906 -1.80653 0.00031 -0.00575 0.00000 -0.00574 -1.81228 D2907 -0.81428 -0.00026 -0.00589 0.00000 -0.00589 -0.82017 D2908 -1.98342 0.00046 -0.00265 0.00000 -0.00265 -1.98607 D2909 0.00271 -0.00146 0.00030 0.00000 0.00026 0.00297 D2910 -0.43258 0.00096 0.00003 0.00000 0.00007 -0.43251 D2911 -1.54623 0.00161 -0.00022 0.00000 -0.00016 -1.54639 D2912 0.87875 0.00084 -0.00165 0.00000 -0.00163 0.87712 D2913 0.23345 0.00037 0.00094 0.00000 0.00091 0.23436 D2914 -0.01927 0.00077 -0.00059 0.00000 -0.00056 -0.01983 D2915 -1.69582 0.00064 -0.00931 0.00000 -0.00928 -1.70510 D2916 0.29469 0.00015 0.00661 0.00000 0.00660 0.30129 D2917 -0.81896 0.00080 0.00636 0.00000 0.00637 -0.81259 D2918 1.60602 0.00004 0.00493 0.00000 0.00490 1.61092 D2919 0.96072 -0.00044 0.00752 0.00000 0.00744 0.96816 D2920 0.70800 -0.00004 0.00599 0.00000 0.00596 0.71397 D2921 -0.96855 -0.00017 -0.00273 0.00000 -0.00276 -0.97130 D2922 1.58588 -0.00091 -0.01252 0.00000 -0.01214 1.57374 Item Value Threshold Converged? Maximum Force 0.041194 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.185230 0.001800 NO RMS Displacement 0.015071 0.001200 NO Predicted change in Energy=-8.921774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.545977 -0.298963 -4.016317 2 34 0 1.924133 -0.292211 -4.335104 3 48 0 1.462119 -2.815828 -3.839075 4 48 0 1.249456 0.982144 -2.096991 5 34 0 5.794050 -3.024616 -4.293414 6 34 0 5.828737 1.157918 -2.216453 7 48 0 4.622675 -3.646198 -1.675899 8 48 0 4.646893 0.027837 0.067760 9 34 0 2.134209 -4.105922 -1.714222 10 34 0 2.016915 -0.007384 0.057448 11 48 0 1.241922 -2.378215 0.247319 12 34 0 5.975561 -2.415160 0.381722 13 48 0 4.529013 -3.270714 2.349753 14 34 0 5.836475 1.538052 2.062441 15 34 0 2.006884 -3.691191 2.576838 16 48 0 1.195323 1.298350 1.988131 17 48 0 1.149274 -1.901286 4.264499 18 34 0 1.884127 0.564903 4.444329 19 34 0 5.630454 -2.218230 4.894302 20 48 0 4.545095 0.396809 4.069004 21 48 0 4.415263 3.697636 1.769289 22 34 0 1.860352 4.001595 2.080498 23 48 0 1.125806 4.681397 -0.346330 24 34 0 5.503051 5.363053 -0.431468 25 48 0 4.372302 3.378820 -2.239451 26 34 0 1.886316 3.697547 -2.589315 27 48 0 -1.561710 -0.313423 -4.090521 28 34 0 -4.264499 -0.358923 -4.548630 29 48 0 -4.677656 -2.838527 -4.036303 30 48 0 -4.881739 0.897576 -2.247080 31 34 0 -1.155722 -2.652653 -3.580781 32 34 0 -1.326248 1.065193 -2.192800 33 48 0 -1.762589 -3.680392 -1.686616 34 48 0 -1.997599 -0.029587 -0.033203 35 34 0 -4.948597 -4.086249 -1.690510 36 34 0 -4.612688 -0.159926 0.028966 37 48 0 -5.355645 -2.431725 -0.002581 38 34 0 -1.191464 -2.387253 0.302559 39 48 0 -2.035840 -3.331705 2.300689 40 34 0 -1.299670 1.262710 1.983947 41 34 0 -4.840037 -3.702811 2.362797 42 48 0 -5.298506 1.226368 1.777026 43 48 0 -5.439483 -1.841191 3.942060 44 34 0 -4.933792 0.577361 4.148283 45 34 0 -1.448092 -2.143517 4.615392 46 48 0 -2.077636 0.435857 4.040746 47 48 0 -2.065220 3.589012 1.801084 48 34 0 -4.655665 3.895037 1.870867 49 48 0 -5.226507 4.502048 -0.540574 50 34 0 -1.531469 5.006800 -0.503951 51 48 0 -2.024655 3.318354 -2.437648 52 34 0 -4.585787 3.603707 -2.766122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0067012 0.0047058 0.0046944 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9249.6603775120 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 22 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 41 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 45 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 50 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31711 LenP2D= 66339. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.27817623 A.U. after 21 cycles Convg = 0.1807D-08 -V/T = 2.3035 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31711 LenP2D= 66339. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.024829209 -0.002431879 -0.023881026 2 34 -0.008780420 -0.017137973 0.014128967 3 48 0.001646327 -0.004889400 -0.018020780 4 48 -0.028350821 -0.024923575 -0.025100897 5 34 -0.012239714 0.016871030 0.020618705 6 34 -0.000074447 -0.002028448 0.002386565 7 48 -0.014803686 -0.014533322 -0.040380785 8 48 0.001356377 -0.001985263 -0.035018510 9 34 0.017112666 0.008157978 0.026179900 10 34 0.002432059 -0.006192240 -0.017391920 11 48 0.042702280 0.001270423 -0.053381144 12 34 0.001488638 -0.013714518 0.002715779 13 48 -0.006969281 0.025543983 -0.022209563 14 34 0.003362575 0.003866071 -0.002873144 15 34 0.011387117 -0.008620808 0.019522439 16 48 -0.027178080 0.034419617 -0.036916148 17 48 0.005621765 0.003610811 -0.010088069 18 34 -0.009629584 0.014480075 0.001239291 19 34 -0.011844442 -0.014617268 0.015017058 20 48 0.024603401 0.003562540 -0.012549984 21 48 -0.017890041 -0.019479325 -0.019778493 22 34 -0.001121581 0.009529820 0.017968638 23 48 -0.006381312 0.008738017 -0.003632858 24 34 0.017171679 0.001003701 0.015627064 25 48 -0.010766814 0.018867996 -0.033911046 26 34 0.005849621 -0.021370170 0.023755153 27 48 -0.004787252 -0.066669655 0.014137567 28 34 -0.014379382 -0.010518802 0.007530783 29 48 0.009884713 0.006744201 0.000081965 30 48 -0.022855047 -0.033695247 0.004967915 31 34 -0.001826033 -0.098544855 -0.018308301 32 34 0.006006256 0.032693869 -0.009431346 33 48 0.077619479 0.046606573 0.052863207 34 48 0.001026163 -0.004179465 0.006069467 35 34 0.034349323 -0.045703987 -0.015814914 36 34 -0.007044634 -0.037210462 -0.011278696 37 48 0.035726443 0.029782993 0.024727530 38 34 -0.012171617 -0.010144062 0.014233304 39 48 0.030392684 0.061496117 0.030079949 40 34 -0.012119370 -0.027339857 -0.003229720 41 34 0.016896198 -0.009522938 -0.001350525 42 48 -0.059081715 0.043434286 0.022853189 43 48 0.014356368 0.006925261 0.001274535 44 34 -0.013059954 0.041809585 -0.006886319 45 34 0.000785578 0.009945258 0.014458498 46 48 0.042497780 0.063370780 0.026695559 47 48 -0.049451473 -0.010841741 -0.002390268 48 34 0.001187911 0.017804025 0.022145176 49 48 -0.011795145 0.013095499 -0.002052494 50 34 -0.010293405 0.012095479 0.002206203 51 48 -0.064209843 0.002787633 0.000833068 52 34 0.008812481 -0.032218360 0.021559477 ------------------------------------------------------------------- Cartesian Forces: Max 0.098544855 RMS 0.024721466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037046900 RMS 0.002535610 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.499 Quartic linear search produced a step of 0.99897. Iteration 1 RMS(Cart)= 0.01505852 RMS(Int)= 0.00026382 Iteration 2 RMS(Cart)= 0.00004650 RMS(Int)= 0.00024325 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.99107 0.00905 0.07011 0.00000 0.07062 5.06169 R2 7.52961 0.00467 0.07635 0.00000 0.07629 7.60590 R3 7.60415 0.00405 0.08139 0.00000 0.08116 7.68531 R4 5.68919 -0.01431 0.11640 0.00000 0.11717 5.80636 R5 5.00242 0.00093 0.07446 0.00000 0.07509 5.07751 R6 7.71958 -0.00255 0.08147 0.00000 0.08088 7.80045 R7 7.74480 0.00218 0.08246 0.00000 0.08190 7.82671 R8 7.72561 0.00500 0.08452 0.00000 0.08435 7.80996 R9 4.93799 0.00654 0.07057 0.00000 0.07135 5.00934 R10 5.03119 0.00793 0.07421 0.00000 0.07474 5.10593 R11 6.60360 0.00458 0.04799 0.00000 0.04768 6.65128 R12 7.90635 0.00988 0.09455 0.00000 0.09469 8.00104 R13 7.40569 0.00692 0.07209 0.00000 0.07181 7.47750 R14 4.86620 0.01114 0.06292 0.00000 0.06325 4.92945 R15 7.77746 0.01249 0.08784 0.00000 0.08751 7.86497 R16 7.43237 0.00977 0.08692 0.00000 0.08705 7.51941 R17 4.98058 -0.00082 0.07227 0.00000 0.07411 5.05469 R18 7.50659 0.01821 0.07204 0.00000 0.07109 7.57768 R19 7.82343 0.00767 0.09196 0.00000 0.09173 7.91516 R20 4.70909 0.00591 0.04927 0.00000 0.04911 4.75820 R21 7.74277 0.01157 0.08387 0.00000 0.08360 7.82637 R22 7.74353 0.01024 0.08092 0.00000 0.08059 7.82412 R23 7.73740 0.00725 0.08112 0.00000 0.08085 7.81825 R24 7.44382 0.00341 0.07414 0.00000 0.07373 7.51755 R25 5.35209 -0.00279 0.09659 0.00000 0.09720 5.44930 R26 6.95750 0.01313 0.06500 0.00000 0.06467 7.02217 R27 4.87327 0.00534 0.06139 0.00000 0.06144 4.93471 R28 7.51773 0.01019 0.07821 0.00000 0.07797 7.59570 R29 7.62797 0.01228 0.07546 0.00000 0.07546 7.70343 R30 5.54494 -0.01195 0.10694 0.00000 0.10761 5.65255 R31 5.30857 -0.00049 0.08981 0.00000 0.09025 5.39882 R32 5.01904 0.00116 0.07614 0.00000 0.07685 5.09589 R33 7.68528 -0.00033 0.08938 0.00000 0.08912 7.77440 R34 4.78264 0.01278 0.06118 0.00000 0.06171 4.84436 R35 7.73082 0.00491 0.08341 0.00000 0.08291 7.81373 R36 5.20261 -0.00320 0.09794 0.00000 0.09884 5.30144 R37 7.64245 0.00687 0.08468 0.00000 0.08425 7.72670 R38 4.97042 0.00053 0.06573 0.00000 0.06562 5.03604 R39 7.88611 0.00761 0.09186 0.00000 0.09153 7.97764 R40 5.28859 -0.00070 0.08995 0.00000 0.09052 5.37911 R41 7.58292 0.00205 0.07527 0.00000 0.07480 7.65772 R42 5.23512 0.00139 0.08661 0.00000 0.08718 5.32230 R43 7.84074 0.00777 0.09278 0.00000 0.09255 7.93329 R44 7.59577 0.00222 0.07643 0.00000 0.07591 7.67168 R45 7.65661 0.00209 0.07523 0.00000 0.07474 7.73135 R46 7.70575 0.00175 0.07756 0.00000 0.07714 7.78289 R47 5.21947 0.00219 0.08846 0.00000 0.08893 5.30840 R48 4.72715 0.00694 0.05123 0.00000 0.05107 4.77822 R49 4.67014 0.00935 0.04731 0.00000 0.04708 4.71723 R50 7.56404 0.00169 0.07696 0.00000 0.07665 7.64069 R51 5.25593 -0.00020 0.08586 0.00000 0.08639 5.34232 R52 7.68766 0.01108 0.08153 0.00000 0.08130 7.76896 R53 7.64669 0.00876 0.07758 0.00000 0.07729 7.72397 R54 7.18664 0.01434 0.06623 0.00000 0.06591 7.25255 R55 7.57995 0.01120 0.08118 0.00000 0.08105 7.66100 R56 4.59965 0.01150 0.04420 0.00000 0.04404 4.64369 R57 7.52794 0.01751 0.07092 0.00000 0.07069 7.59863 R58 4.89057 0.00591 0.06964 0.00000 0.07042 4.96098 R59 4.85093 0.00903 0.05755 0.00000 0.05811 4.90904 R60 7.78334 0.00700 0.07675 0.00000 0.07647 7.85981 R61 5.60444 -0.01089 0.10804 0.00000 0.10863 5.71307 R62 7.65440 -0.00309 0.07306 0.00000 0.07239 7.72679 R63 4.99846 0.00180 0.07834 0.00000 0.07898 5.07744 R64 4.91677 0.00353 0.07016 0.00000 0.07093 4.98770 R65 4.92325 0.00864 0.06864 0.00000 0.06928 4.99254 R66 7.42103 0.00859 0.07727 0.00000 0.07708 7.49811 R67 5.01590 0.00585 0.06601 0.00000 0.06647 5.08237 R68 7.64435 0.00104 0.08660 0.00000 0.08638 7.73073 R69 7.59954 0.00122 0.07884 0.00000 0.07841 7.67795 R70 5.26360 -0.00049 0.08700 0.00000 0.08753 5.35113 R71 7.76849 0.00533 0.08592 0.00000 0.08572 7.85420 R72 7.56928 0.01083 0.07786 0.00000 0.07769 7.64697 R73 4.71534 0.00699 0.05246 0.00000 0.05245 4.76779 R74 7.48040 0.01802 0.06506 0.00000 0.06486 7.54526 R75 7.53839 0.01212 0.07670 0.00000 0.07664 7.61503 R76 4.87477 0.00821 0.06577 0.00000 0.06637 4.94114 R77 7.75733 0.00482 0.08399 0.00000 0.08376 7.84109 R78 7.57014 0.00824 0.07882 0.00000 0.07857 7.64871 R79 4.97401 0.01169 0.06971 0.00000 0.07011 5.04412 R80 7.54123 0.00818 0.08009 0.00000 0.07992 7.62114 R81 5.08820 0.00287 0.08941 0.00000 0.09010 5.17830 R82 5.57311 -0.01307 0.10651 0.00000 0.10714 5.68025 R83 7.60624 0.00591 0.07987 0.00000 0.07962 7.68586 R84 4.89757 0.00763 0.06586 0.00000 0.06654 4.96410 R85 7.62105 0.00395 0.07772 0.00000 0.07748 7.69852 R86 5.60591 -0.01188 0.10776 0.00000 0.10836 5.71427 R87 7.59978 -0.00245 0.07060 0.00000 0.06991 7.66969 R88 4.96073 0.00474 0.07062 0.00000 0.07121 5.03194 R89 7.51635 0.00699 0.07308 0.00000 0.07286 7.58921 R90 4.84645 0.00979 0.06477 0.00000 0.06537 4.91181 R91 7.55591 0.00497 0.08567 0.00000 0.08549 7.64140 R92 5.06780 0.00553 0.07665 0.00000 0.07723 5.14502 R93 7.59588 0.00679 0.07944 0.00000 0.07929 7.67516 R94 5.50445 -0.01149 0.09972 0.00000 0.10032 5.60477 R95 4.78221 0.01123 0.05397 0.00000 0.05456 4.83677 R96 5.18109 0.00543 0.08479 0.00000 0.08540 5.26649 R97 7.57971 0.00432 0.08741 0.00000 0.08745 7.66717 R98 7.53226 0.01134 0.07601 0.00000 0.07571 7.60796 R99 4.58883 0.00955 -0.00388 0.00000 -0.00792 4.58091 R100 4.45485 0.01175 0.04179 0.00000 0.04164 4.49649 R101 7.82712 0.02198 0.08541 0.00000 0.08495 7.91207 R102 7.72997 0.01659 0.08347 0.00000 0.08318 7.81315 R103 7.59099 0.01725 0.07193 0.00000 0.07149 7.66248 R104 4.84803 0.01043 0.07249 0.00000 0.07364 4.92167 R105 5.09067 0.00923 0.08050 0.00000 0.08133 5.17199 R106 7.83757 0.01250 0.09837 0.00000 0.09864 7.93620 R107 6.72012 0.00239 0.06000 0.00000 0.06071 6.78083 R108 7.25206 0.00522 0.07915 0.00000 0.07788 7.32995 R109 5.04701 0.00099 0.08357 0.00000 0.08474 5.13174 R110 7.76769 0.01495 0.08996 0.00000 0.08919 7.85688 R111 6.72715 0.00733 0.05600 0.00000 0.05567 6.78282 R112 7.09067 0.00748 0.07597 0.00000 0.07565 7.16632 R113 4.76986 -0.00070 0.06926 0.00000 0.06935 4.83921 R114 7.64034 0.01687 0.08121 0.00000 0.08086 7.72120 R115 7.67034 0.01688 0.08631 0.00000 0.08615 7.75649 R116 7.56439 0.00943 0.06974 0.00000 0.06951 7.63391 R117 7.08569 0.00901 0.07683 0.00000 0.07676 7.16245 R118 5.23701 0.00112 0.08975 0.00000 0.09037 5.32738 R119 4.23079 0.03705 0.03161 0.00000 0.03508 4.26587 R120 4.74811 0.00494 0.05408 0.00000 0.05402 4.80213 R121 4.48166 0.01130 0.03688 0.00000 0.03668 4.51834 R122 7.58658 0.01663 0.07697 0.00000 0.07662 7.66320 R123 6.06934 -0.00609 0.16000 0.00000 0.16024 6.22958 R124 7.86117 0.00594 0.09052 0.00000 0.09047 7.95163 R125 4.61156 0.00815 0.05152 0.00000 0.05160 4.66315 R126 7.58128 0.01531 0.07600 0.00000 0.07599 7.65727 R127 4.94933 0.00051 0.06650 0.00000 0.06662 5.01595 R128 7.80246 0.00963 0.09068 0.00000 0.09076 7.89321 R129 4.75114 0.00489 0.05363 0.00000 0.05345 4.80459 R130 7.64172 0.01597 0.07894 0.00000 0.07868 7.72040 R131 4.71525 0.00436 0.04883 0.00000 0.04872 4.76397 R132 7.49970 0.01433 0.07300 0.00000 0.07280 7.57249 R133 7.75020 0.01814 0.07058 0.00000 0.07029 7.82049 R134 7.66759 0.01337 0.07637 0.00000 0.07617 7.74376 R135 7.78943 0.01282 0.08603 0.00000 0.08598 7.87541 R136 4.53229 0.03259 0.04937 0.00000 0.05059 4.58288 R137 4.51722 0.01261 0.04168 0.00000 0.04172 4.55894 R138 4.41075 0.02056 0.03332 0.00000 0.03315 4.44390 R139 7.82267 0.00485 0.09820 0.00000 0.09820 7.92088 R140 5.16712 0.00473 0.08322 0.00000 0.08380 5.25092 R141 7.68817 0.02139 0.08610 0.00000 0.08619 7.77435 R142 7.53902 0.00957 0.07497 0.00000 0.07492 7.61395 R143 4.47090 0.01257 0.03582 0.00000 0.03562 4.50652 R144 5.34666 -0.00054 0.09172 0.00000 0.09220 5.43886 R145 7.67622 -0.00034 0.07767 0.00000 0.07719 7.75342 R146 5.04068 0.00669 0.06574 0.00000 0.06617 5.10685 R147 7.84272 0.01131 0.08492 0.00000 0.08464 7.92735 R148 4.43959 0.01889 0.02860 0.00000 0.02840 4.46799 R149 4.64088 0.00703 0.04670 0.00000 0.04660 4.68748 R150 4.75034 0.00921 0.05962 0.00000 0.06031 4.81065 R151 7.10023 0.01313 0.05734 0.00000 0.05680 7.15703 R152 4.69668 0.02061 0.04927 0.00000 0.04983 4.74651 R153 7.58798 0.00930 0.07551 0.00000 0.07519 7.66318 R154 7.56759 0.00806 0.07605 0.00000 0.07597 7.64357 R155 5.19033 0.00120 0.08355 0.00000 0.08410 5.27444 R156 7.58403 0.00796 0.07774 0.00000 0.07787 7.66190 R157 4.68547 0.01124 0.05956 0.00000 0.06066 4.74613 R158 7.67534 0.00077 0.08125 0.00000 0.08091 7.75625 R159 5.40779 0.00039 0.10936 0.00000 0.10985 5.51764 R160 5.13356 0.00402 0.07841 0.00000 0.07883 5.21239 R161 7.30878 0.01894 0.06459 0.00000 0.06444 7.37322 R162 4.93104 0.01346 0.05519 0.00000 0.05550 4.98654 R163 7.63195 0.00368 0.06458 0.00000 0.06442 7.69637 R164 5.21242 0.00207 0.08719 0.00000 0.08787 5.30029 R165 8.02672 0.00911 0.08869 0.00000 0.08857 8.11529 R166 4.82135 0.00675 0.06281 0.00000 0.06339 4.88474 R167 7.38007 0.00331 0.05996 0.00000 0.05959 7.43966 R168 4.69421 0.01101 0.05552 0.00000 0.05604 4.75025 R169 4.93984 0.00875 0.05907 0.00000 0.05950 4.99935 R170 4.90919 0.01033 0.05925 0.00000 0.05960 4.96879 A1 1.98530 -0.00058 0.00304 0.00000 0.00280 1.98810 A2 2.16723 0.00075 0.01318 0.00000 0.01288 2.18011 A3 1.66080 0.00198 0.00577 0.00000 0.00577 1.66657 A4 1.71582 0.00225 0.00779 0.00000 0.00776 1.72359 A5 1.57879 0.00050 0.00033 0.00000 0.00031 1.57909 A6 1.32128 -0.00138 0.00228 0.00000 0.00217 1.32346 A7 2.33566 0.00079 0.01068 0.00000 0.01054 2.34620 A8 1.59590 0.00127 0.00219 0.00000 0.00220 1.59810 A9 2.11301 0.00068 0.00091 0.00000 0.00090 2.11392 A10 2.30738 -0.00109 0.00773 0.00000 0.00752 2.31490 A11 1.46807 -0.00023 0.01018 0.00000 0.01001 1.47808 A12 1.57378 0.00078 0.00094 0.00000 0.00097 1.57474 A13 1.93902 0.00023 -0.00111 0.00000 -0.00127 1.93775 A14 1.72511 -0.00117 0.00801 0.00000 0.00781 1.73293 A15 2.63023 -0.00035 0.00404 0.00000 0.00390 2.63412 A16 1.62313 -0.00019 0.00373 0.00000 0.00373 1.62687 A17 2.08164 -0.00029 0.00025 0.00000 0.00028 2.08192 A18 1.72254 0.00058 0.00655 0.00000 0.00645 1.72899 A19 1.58921 -0.00091 -0.00078 0.00000 -0.00086 1.58835 A20 1.76227 0.00028 -0.00307 0.00000 -0.00308 1.75919 A21 2.39499 0.00209 -0.01719 0.00000 -0.01784 2.37715 A22 2.48142 -0.00027 -0.00277 0.00000 -0.00280 2.47862 A23 1.73840 0.00026 0.00712 0.00000 0.00698 1.74538 A24 2.20723 0.00155 0.01488 0.00000 0.01473 2.22196 A25 1.66619 0.00076 0.00427 0.00000 0.00420 1.67039 A26 1.70563 -0.00009 -0.01840 0.00000 -0.01886 1.68678 A27 2.04495 0.00044 -0.00292 0.00000 -0.00291 2.04204 A28 1.57430 -0.00125 0.00035 0.00000 0.00030 1.57459 A29 1.69559 -0.00042 0.00746 0.00000 0.00738 1.70297 A30 1.42276 0.00420 -0.01881 0.00000 -0.01918 1.40359 A31 1.50143 0.00076 -0.00240 0.00000 -0.00238 1.49905 A32 2.48185 -0.00045 -0.00186 0.00000 -0.00191 2.47994 A33 2.43422 0.00499 -0.00519 0.00000 -0.00506 2.42917 A34 1.88545 -0.00060 -0.00073 0.00000 -0.00067 1.88478 A35 2.17995 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0.01131 0.00000 0.01130 2.21454 D1811 -3.05371 -0.00141 0.00633 0.00000 0.00631 -3.04740 D1812 -2.89462 0.00249 0.01700 0.00000 0.01684 -2.87777 D1813 0.78779 0.00053 0.00666 0.00000 0.00665 0.79445 D1814 1.58044 -0.00111 0.00032 0.00000 0.00028 1.58072 D1815 0.99997 -0.00037 0.00017 0.00000 0.00013 1.00010 D1816 2.03898 -0.00371 0.00358 0.00000 0.00355 2.04253 D1817 3.06521 -0.00181 -0.00140 0.00000 -0.00143 3.06378 D1818 -3.05888 0.00209 0.00927 0.00000 0.00910 -3.04979 D1819 0.62353 0.00013 -0.00107 0.00000 -0.00109 0.62243 D1820 1.71421 0.00149 0.00816 0.00000 0.00815 1.72236 D1821 1.19837 0.00130 -0.00097 0.00000 -0.00093 1.19744 D1822 -0.96443 0.00348 -0.01866 0.00000 -0.01840 -0.98283 D1823 -0.02971 0.00011 -0.00193 0.00000 -0.00193 -0.03164 D1824 0.48851 0.00016 0.00942 0.00000 0.00936 0.49786 D1825 -0.02734 -0.00004 0.00028 0.00000 0.00028 -0.02705 D1826 -2.19014 0.00214 -0.01741 0.00000 -0.01719 -2.20732 D1827 -1.25542 -0.00123 -0.00068 0.00000 -0.00072 -1.25613 D1828 0.01600 -0.00099 0.00330 0.00000 0.00332 0.01932 D1829 -0.49984 -0.00119 -0.00584 0.00000 -0.00576 -0.50560 D1830 -2.66264 0.00099 -0.02353 0.00000 -0.02323 -2.68587 D1831 -1.72792 -0.00238 -0.00680 0.00000 -0.00676 -1.73468 D1832 2.62295 -0.00161 0.02586 0.00000 0.02562 2.64856 D1833 2.10710 -0.00180 0.01672 0.00000 0.01654 2.12365 D1834 -0.05569 0.00038 -0.00097 0.00000 -0.00093 -0.05662 D1835 0.87903 -0.00299 0.01576 0.00000 0.01554 0.89457 D1836 1.75335 0.00014 -0.01479 0.00000 -0.01440 1.73895 D1837 0.00923 -0.00055 0.00123 0.00000 0.00120 0.01042 D1838 -0.73170 0.00113 -0.00712 0.00000 -0.00707 -0.73877 D1839 1.58068 0.00054 -0.00049 0.00000 -0.00049 1.58019 D1840 1.77593 0.00174 0.00840 0.00000 0.00841 1.78434 D1841 0.37034 -0.00132 -0.00030 0.00000 -0.00035 0.36999 D1842 -0.09770 -0.00173 0.01002 0.00000 0.01008 -0.08762 D1843 -0.83862 -0.00004 0.00167 0.00000 0.00182 -0.83681 D1844 1.47376 -0.00064 0.00831 0.00000 0.00839 1.48215 D1845 1.66901 0.00056 0.01719 0.00000 0.01729 1.68630 D1846 0.26342 -0.00250 0.00850 0.00000 0.00853 0.27195 D1847 -0.96135 -0.00108 0.00032 0.00000 0.00029 -0.96105 D1848 -1.70228 0.00061 -0.00803 0.00000 -0.00797 -1.71024 D1849 0.61011 0.00002 -0.00139 0.00000 -0.00140 0.60871 D1850 0.80536 0.00121 0.00749 0.00000 0.00751 0.81287 D1851 -0.60023 -0.00185 -0.00121 0.00000 -0.00126 -0.60149 D1852 1.75072 -0.00190 0.00824 0.00000 0.00802 1.75873 D1853 1.00979 -0.00021 -0.00010 0.00000 -0.00024 1.00954 D1854 -2.96101 -0.00081 0.00653 0.00000 0.00633 -2.95468 D1855 -2.76577 0.00039 0.01541 0.00000 0.01523 -2.75053 D1856 2.11183 -0.00267 0.00672 0.00000 0.00647 2.11830 D1857 0.52267 -0.00001 0.01191 0.00000 0.01175 0.53442 D1858 1.49347 0.00033 0.01253 0.00000 0.01239 1.50586 D1859 -0.00387 0.00044 0.00134 0.00000 0.00137 -0.00250 D1860 2.28720 -0.00069 0.02127 0.00000 0.02110 2.30830 D1861 -0.98394 -0.00022 -0.00075 0.00000 -0.00077 -0.98470 D1862 -0.01313 0.00012 -0.00013 0.00000 -0.00013 -0.01326 D1863 -1.51047 0.00023 -0.01132 0.00000 -0.01115 -1.52162 D1864 0.78059 -0.00090 0.00861 0.00000 0.00858 0.78918 D1865 -0.02433 0.00004 0.00075 0.00000 0.00076 -0.02357 D1866 0.94648 0.00038 0.00137 0.00000 0.00139 0.94787 D1867 -0.55086 0.00049 -0.00981 0.00000 -0.00963 -0.56049 D1868 1.74020 -0.00064 0.01012 0.00000 0.01011 1.75031 D1869 -1.73462 -0.00009 -0.00720 0.00000 -0.00718 -1.74180 D1870 -0.76381 0.00025 -0.00658 0.00000 -0.00654 -0.77035 D1871 -2.26115 0.00035 -0.01776 0.00000 -0.01756 -2.27871 D1872 0.02991 -0.00077 0.00216 0.00000 0.00217 0.03208 D1873 0.95541 0.00084 0.00066 0.00000 0.00064 0.95605 D1874 0.10321 0.00144 -0.00658 0.00000 -0.00659 0.09662 D1875 -0.02836 0.00055 -0.00116 0.00000 -0.00113 -0.02948 D1876 -1.77534 0.00183 -0.00915 0.00000 -0.00892 -1.78426 D1877 1.67724 -0.00010 0.00624 0.00000 0.00616 1.68341 D1878 0.82504 0.00050 -0.00099 0.00000 -0.00107 0.82397 D1879 0.69348 -0.00039 0.00443 0.00000 0.00439 0.69787 D1880 -1.05350 0.00088 -0.00357 0.00000 -0.00340 -1.05691 D1881 0.54058 0.00108 0.00110 0.00000 0.00109 0.54167 D1882 -0.31163 0.00168 -0.00614 0.00000 -0.00614 -0.31776 D1883 -0.44319 0.00079 -0.00072 0.00000 -0.00068 -0.44387 D1884 -2.19017 0.00207 -0.00871 0.00000 -0.00847 -2.19864 D1885 -0.86159 -0.00064 -0.00898 0.00000 -0.00891 -0.87050 D1886 -1.71379 -0.00004 -0.01621 0.00000 -0.01614 -1.72994 D1887 -1.84536 -0.00093 -0.01079 0.00000 -0.01068 -1.85604 D1888 2.69085 0.00035 -0.01879 0.00000 -0.01848 2.67237 D1889 -0.64247 -0.00025 0.00123 0.00000 0.00118 -0.64129 D1890 -1.49467 0.00035 -0.00601 0.00000 -0.00605 -1.50072 D1891 -1.62624 -0.00054 -0.00059 0.00000 -0.00059 -1.62682 D1892 2.90997 0.00074 -0.00858 0.00000 -0.00838 2.90159 D1893 1.68371 -0.00107 -0.01608 0.00000 -0.01577 1.66794 D1894 -0.02981 0.00042 -0.00010 0.00000 -0.00010 -0.02992 D1895 0.58302 -0.00051 0.00027 0.00000 0.00026 0.58328 D1896 -0.52413 0.00146 -0.00021 0.00000 -0.00014 -0.52427 D1897 0.94761 0.00037 0.00000 0.00000 -0.00002 0.94759 D1898 -1.79730 0.00060 -0.01255 0.00000 -0.01240 -1.80970 D1899 -1.54832 0.00083 0.00105 0.00000 0.00105 -1.54727 D1900 -1.58105 0.00075 0.00123 0.00000 0.00126 -1.57979 D1901 -0.96823 -0.00018 0.00160 0.00000 0.00163 -0.96660 D1902 -2.07537 0.00179 0.00112 0.00000 0.00123 -2.07414 D1903 -0.60363 0.00070 0.00133 0.00000 0.00134 -0.60229 D1904 2.93464 0.00093 -0.01121 0.00000 -0.01103 2.92361 D1905 -3.09956 0.00116 0.00238 0.00000 0.00242 -3.09714 D1906 -1.76157 0.00080 -0.00873 0.00000 -0.00865 -1.77021 D1907 -1.14874 -0.00012 -0.00836 0.00000 -0.00828 -1.15702 D1908 -2.25588 0.00185 -0.00884 0.00000 -0.00868 -2.26456 D1909 -0.78414 0.00075 -0.00863 0.00000 -0.00857 -0.79271 D1910 2.75413 0.00098 -0.02118 0.00000 -0.02094 2.73319 D1911 3.00311 0.00121 -0.00758 0.00000 -0.00749 2.99562 D1912 -0.48030 -0.00047 -0.00031 0.00000 -0.00033 -0.48063 D1913 0.13253 -0.00140 0.00006 0.00000 0.00003 0.13257 D1914 -0.97461 0.00057 -0.00042 0.00000 -0.00037 -0.97498 D1915 0.49713 -0.00052 -0.00021 0.00000 -0.00025 0.49688 D1916 -2.24779 -0.00030 -0.01276 0.00000 -0.01262 -2.26041 D1917 -1.99880 -0.00006 0.00084 0.00000 0.00082 -1.99798 D1918 0.40242 0.00121 0.00931 0.00000 0.00927 0.41169 D1919 1.01524 0.00028 0.00968 0.00000 0.00964 1.02488 D1920 -0.09190 0.00225 0.00920 0.00000 0.00924 -0.08266 D1921 1.37984 0.00116 0.00942 0.00000 0.00935 1.38919 D1922 -1.36507 0.00139 -0.00313 0.00000 -0.00302 -1.36809 D1923 -1.11609 0.00162 0.01046 0.00000 0.01043 -1.10566 D1924 -0.94968 -0.00024 -0.00044 0.00000 -0.00041 -0.95009 D1925 0.37461 -0.00156 -0.00038 0.00000 -0.00043 0.37418 D1926 -0.55945 0.00006 0.00158 0.00000 0.00160 -0.55785 D1927 0.02118 -0.00022 0.00037 0.00000 0.00037 0.02155 D1928 1.54879 -0.00062 -0.00181 0.00000 -0.00181 1.54698 D1929 1.83315 -0.00190 0.01320 0.00000 0.01301 1.84616 D1930 -0.44206 0.00107 0.00070 0.00000 0.00075 -0.44131 D1931 0.88222 -0.00025 0.00076 0.00000 0.00073 0.88296 D1932 -0.05184 0.00137 0.00273 0.00000 0.00277 -0.04907 D1933 0.52880 0.00109 0.00152 0.00000 0.00153 0.53033 D1934 2.05641 0.00069 -0.00067 0.00000 -0.00064 2.05577 D1935 2.34077 -0.00059 0.01434 0.00000 0.01418 2.35495 D1936 -1.35963 -0.00091 -0.00978 0.00000 -0.00971 -1.36933 D1937 -0.03534 -0.00222 -0.00973 0.00000 -0.00973 -0.04507 D1938 -0.96941 -0.00060 -0.00776 0.00000 -0.00769 -0.97710 D1939 -0.38877 -0.00089 -0.00897 0.00000 -0.00893 -0.39770 D1940 1.13884 -0.00128 -0.01116 0.00000 -0.01111 1.12774 D1941 1.42320 -0.00257 0.00386 0.00000 0.00371 1.42692 D1942 0.61623 -0.00061 -0.00119 0.00000 -0.00120 0.61503 D1943 1.94051 -0.00193 -0.00114 0.00000 -0.00122 1.93930 D1944 1.00645 -0.00031 0.00083 0.00000 0.00082 1.00727 D1945 1.58709 -0.00060 -0.00038 0.00000 -0.00042 1.58667 D1946 3.11470 -0.00099 -0.00257 0.00000 -0.00260 3.11210 D1947 -2.88413 -0.00228 0.01245 0.00000 0.01222 -2.87190 D1948 0.79898 -0.00111 0.00964 0.00000 0.00954 0.80852 D1949 2.12326 -0.00243 0.00970 0.00000 0.00952 2.13278 D1950 1.18920 -0.00080 0.01166 0.00000 0.01155 1.20075 D1951 1.76984 -0.00109 0.01045 0.00000 0.01032 1.78015 D1952 -2.98574 -0.00149 0.00826 0.00000 0.00814 -2.97760 D1953 -2.70138 -0.00277 0.02328 0.00000 0.02296 -2.67842 D1954 1.33590 -0.00621 0.02167 0.00000 0.02156 1.35746 D1955 1.84821 -0.00169 0.01338 0.00000 0.01330 1.86151 D1956 1.17285 -0.00552 0.01208 0.00000 0.01210 1.18494 D1957 1.68516 -0.00099 0.00379 0.00000 0.00383 1.68899 D1958 0.02906 -0.00501 0.01586 0.00000 0.01607 0.04513 D1959 0.54136 -0.00049 0.00757 0.00000 0.00781 0.54917 D1960 -0.77972 -0.00319 0.00925 0.00000 0.00941 -0.77031 D1961 -0.26741 0.00134 0.00096 0.00000 0.00115 -0.26626 D1962 -0.45146 -0.00473 0.01124 0.00000 0.01132 -0.44014 D1963 0.06085 -0.00021 0.00295 0.00000 0.00306 0.06391 D1964 -1.40623 -0.00347 0.01065 0.00000 0.01078 -1.39545 D1965 -0.89392 0.00106 0.00237 0.00000 0.00252 -0.89140 D1966 -1.12666 0.00003 -0.00675 0.00000 -0.00672 -1.13338 D1967 -1.71186 0.00032 -0.00668 0.00000 -0.00671 -1.71857 D1968 -0.70379 0.00073 -0.00489 0.00000 -0.00488 -0.70867 D1969 0.57949 0.00037 -0.00716 0.00000 -0.00707 0.57242 D1970 1.09734 0.00203 -0.00149 0.00000 -0.00152 1.09582 D1971 0.22409 -0.00238 0.00401 0.00000 0.00412 0.22821 D1972 -0.36111 -0.00210 0.00409 0.00000 0.00413 -0.35698 D1973 0.64695 -0.00168 0.00587 0.00000 0.00597 0.65292 D1974 1.93023 -0.00205 0.00360 0.00000 0.00377 1.93401 D1975 2.44808 -0.00039 0.00927 0.00000 0.00932 2.45741 D1976 -1.03758 0.00026 -0.00023 0.00000 -0.00015 -1.03773 D1977 -1.62279 0.00055 -0.00016 0.00000 -0.00014 -1.62293 D1978 -0.61472 0.00096 0.00163 0.00000 0.00169 -0.61303 D1979 0.66856 0.00060 -0.00064 0.00000 -0.00050 0.66806 D1980 1.18641 0.00226 0.00503 0.00000 0.00505 1.19146 D1981 0.74584 0.00408 -0.01117 0.00000 -0.01130 0.73454 D1982 0.16064 0.00437 -0.01110 0.00000 -0.01130 0.14934 D1983 1.16870 0.00478 -0.00931 0.00000 -0.00946 1.15924 D1984 2.45198 0.00442 -0.01158 0.00000 -0.01165 2.44033 D1985 2.96983 0.00608 -0.00591 0.00000 -0.00610 2.96373 D1986 0.52444 -0.00025 -0.00168 0.00000 -0.00162 0.52282 D1987 -0.06076 0.00003 -0.00161 0.00000 -0.00161 -0.06238 D1988 0.94730 0.00045 0.00018 0.00000 0.00022 0.94752 D1989 2.23058 0.00008 -0.00209 0.00000 -0.00197 2.22862 D1990 2.74844 0.00174 0.00358 0.00000 0.00358 2.75201 D1991 2.89194 0.01168 -0.02501 0.00000 -0.02527 2.86666 D1992 -2.15461 0.01097 -0.02321 0.00000 -0.02422 -2.17883 D1993 3.06396 0.00077 -0.00223 0.00000 -0.00229 3.06167 D1994 1.86915 0.00118 -0.00632 0.00000 -0.00631 1.86284 D1995 -2.00854 0.00074 0.00382 0.00000 0.00378 -2.00476 D1996 0.71352 -0.00051 0.00490 0.00000 0.00496 0.71848 D1997 -3.01256 0.00338 0.00752 0.00000 0.00744 -3.00512 D1998 2.66689 -0.00141 0.00718 0.00000 0.00723 2.67413 D1999 1.38632 -0.00001 0.00569 0.00000 0.00575 1.39207 D2000 1.67501 -0.00064 0.00517 0.00000 0.00525 1.68027 D2001 -0.04143 -0.00055 0.00019 0.00000 0.00022 -0.04120 D2002 2.51569 0.00333 0.00281 0.00000 0.00270 2.51838 D2003 1.91195 -0.00146 0.00247 0.00000 0.00249 1.91444 D2004 0.63138 -0.00005 0.00098 0.00000 0.00101 0.63239 D2005 0.92007 -0.00068 0.00046 0.00000 0.00051 0.92058 D2006 -2.62802 0.00082 -0.00638 0.00000 -0.00633 -2.63434 D2007 -0.07090 0.00470 -0.00377 0.00000 -0.00385 -0.07476 D2008 -0.67464 -0.00009 -0.00411 0.00000 -0.00405 -0.67870 D2009 -1.95521 0.00131 -0.00559 0.00000 -0.00554 -1.96075 D2010 -1.66652 0.00069 -0.00611 0.00000 -0.00604 -1.67256 D2011 -1.89461 0.00096 -0.00078 0.00000 -0.00078 -1.89539 D2012 0.66250 0.00485 0.00183 0.00000 0.00170 0.66420 D2013 0.05876 0.00006 0.00150 0.00000 0.00150 0.06026 D2014 -1.22181 0.00146 0.00001 0.00000 0.00001 -1.22179 D2015 -0.93311 0.00084 -0.00051 0.00000 -0.00049 -0.93360 D2016 -0.81144 0.00024 -0.00342 0.00000 -0.00338 -0.81482 D2017 1.74567 0.00412 -0.00080 0.00000 -0.00091 1.74477 D2018 1.14194 -0.00067 -0.00114 0.00000 -0.00111 1.14082 D2019 -0.13863 0.00074 -0.00263 0.00000 -0.00259 -0.14123 D2020 0.15006 0.00011 -0.00315 0.00000 -0.00309 0.14697 D2021 -1.07141 0.00011 0.00045 0.00000 0.00044 -1.07097 D2022 1.48570 0.00399 0.00307 0.00000 0.00291 1.48862 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-0.00632 -2.61420 D2799 -1.49192 0.00029 -0.00050 0.00000 -0.00050 -1.49242 D2800 -0.30629 -0.00080 -0.00004 0.00000 -0.00011 -0.30640 D2801 -1.52468 0.00173 -0.00139 0.00000 -0.00137 -1.52605 D2802 0.47089 0.00116 0.00621 0.00000 0.00611 0.47700 D2803 0.06922 0.00065 -0.00033 0.00000 -0.00031 0.06891 D2804 -0.90083 -0.00129 0.00080 0.00000 0.00077 -0.90006 D2805 0.28481 -0.00238 0.00126 0.00000 0.00116 0.28596 D2806 -0.93359 0.00015 -0.00010 0.00000 -0.00010 -0.93369 D2807 1.06198 -0.00042 0.00750 0.00000 0.00738 1.06936 D2808 0.66031 -0.00093 0.00097 0.00000 0.00095 0.66127 D2809 -0.59154 -0.00013 -0.00225 0.00000 -0.00230 -0.59384 D2810 0.59410 -0.00121 -0.00179 0.00000 -0.00192 0.59218 D2811 -0.62430 0.00131 -0.00314 0.00000 -0.00318 -0.62747 D2812 1.37127 0.00075 0.00446 0.00000 0.00431 1.37558 D2813 0.96960 0.00024 -0.00208 0.00000 -0.00212 0.96748 D2814 0.69045 -0.00230 -0.00127 0.00000 -0.00131 0.68914 D2815 1.87608 -0.00339 -0.00080 0.00000 -0.00092 1.87516 D2816 0.65769 -0.00086 -0.00216 0.00000 -0.00218 0.65551 D2817 2.65325 -0.00143 0.00544 0.00000 0.00531 2.65856 D2818 2.25159 -0.00194 -0.00110 0.00000 -0.00112 2.25047 D2819 1.22118 -0.00034 0.01131 0.00000 0.01124 1.23241 D2820 2.40681 -0.00143 0.01177 0.00000 0.01163 2.41844 D2821 1.18842 0.00110 0.01042 0.00000 0.01037 1.19879 D2822 -3.09920 0.00053 0.01802 0.00000 0.01785 -3.08135 D2823 2.78232 0.00003 0.01148 0.00000 0.01142 2.79374 D2824 0.02059 -0.00077 0.00061 0.00000 0.00059 0.02119 D2825 0.71839 0.00179 0.00451 0.00000 0.00451 0.72290 D2826 -0.66203 0.00043 -0.00275 0.00000 -0.00275 -0.66478 D2827 0.03576 0.00299 0.00115 0.00000 0.00117 0.03693 D2828 -0.96771 0.00126 -0.00001 0.00000 -0.00004 -0.96775 D2829 -0.26991 0.00382 0.00389 0.00000 0.00388 -0.26604 D2830 1.92995 -0.00124 0.01525 0.00000 0.01497 1.94493 D2831 2.62775 0.00132 0.01915 0.00000 0.01889 2.64664 D2832 1.01317 -0.00062 -0.00111 0.00000 -0.00111 1.01206 D2833 1.71096 0.00194 0.00279 0.00000 0.00281 1.71377 D2834 -0.34936 0.00056 -0.00002 0.00000 -0.00005 -0.34941 D2835 -1.48636 0.00173 -0.00079 0.00000 -0.00078 -1.48713 D2836 0.02992 0.00027 0.00003 0.00000 0.00003 0.02996 D2837 0.25394 -0.00019 0.00075 0.00000 0.00075 0.25470 D2838 -1.67092 0.00003 -0.00678 0.00000 -0.00675 -1.67767 D2839 0.98640 -0.00103 0.00070 0.00000 0.00069 0.98709 D2840 0.39111 0.00038 0.00699 0.00000 0.00694 0.39805 D2841 -0.74588 0.00155 0.00622 0.00000 0.00621 -0.73968 D2842 0.77040 0.00010 0.00704 0.00000 0.00701 0.77741 D2843 0.99442 -0.00036 0.00776 0.00000 0.00773 1.00215 D2844 -0.93045 -0.00015 0.00022 0.00000 0.00023 -0.93021 D2845 1.72688 -0.00121 0.00771 0.00000 0.00767 1.73455 D2846 -0.00975 -0.00069 0.00020 0.00000 0.00021 -0.00954 D2847 2.88424 -0.00027 0.00762 0.00000 0.00753 2.89178 D2848 2.38322 -0.00103 -0.00261 0.00000 -0.00262 2.38060 D2849 0.76223 -0.00118 0.00367 0.00000 0.00368 0.76591 D2850 1.21410 -0.00057 -0.00102 0.00000 -0.00100 1.21310 D2851 -1.21964 0.00049 -0.00098 0.00000 -0.00096 -1.22060 D2852 1.67435 0.00091 0.00644 0.00000 0.00637 1.68071 D2853 1.17333 0.00015 -0.00379 0.00000 -0.00379 1.16954 D2854 -0.44766 0.00000 0.00249 0.00000 0.00251 -0.44515 D2855 0.00420 0.00061 -0.00219 0.00000 -0.00217 0.00204 D2856 -2.40892 0.00167 0.00003 0.00000 0.00006 -2.40885 D2857 0.48507 0.00210 0.00745 0.00000 0.00739 0.49246 D2858 -0.01595 0.00134 -0.00278 0.00000 -0.00277 -0.01871 D2859 -1.63694 0.00119 0.00350 0.00000 0.00353 -1.63341 D2860 -1.18507 0.00180 -0.00119 0.00000 -0.00114 -1.18622 D2861 -2.86320 -0.00222 -0.00558 0.00000 -0.00547 -2.86866 D2862 0.03079 -0.00180 0.00184 0.00000 0.00186 0.03265 D2863 -0.47023 -0.00255 -0.00840 0.00000 -0.00830 -0.47852 D2864 -2.09122 -0.00270 -0.00212 0.00000 -0.00200 -2.09322 D2865 -1.63935 -0.00209 -0.00680 0.00000 -0.00667 -1.64603 D2866 -0.67686 -0.00070 -0.00414 0.00000 -0.00418 -0.68104 D2867 2.21713 -0.00027 0.00328 0.00000 0.00315 2.22028 D2868 1.71611 -0.00103 -0.00696 0.00000 -0.00701 1.70911 D2869 0.09512 -0.00118 -0.00068 0.00000 -0.00071 0.09441 D2870 0.54699 -0.00057 -0.00536 0.00000 -0.00538 0.54160 D2871 1.75045 -0.00020 -0.01466 0.00000 -0.01421 1.73624 D2872 0.43230 -0.00032 0.00289 0.00000 0.00287 0.43516 D2873 -0.27982 0.00120 -0.00534 0.00000 -0.00534 -0.28516 D2874 1.52355 -0.00074 0.00111 0.00000 0.00111 1.52466 D2875 0.81143 0.00078 -0.00712 0.00000 -0.00710 0.80433 D2876 -0.02203 -0.00008 0.00086 0.00000 0.00088 -0.02115 D2877 -0.73415 0.00144 -0.00737 0.00000 -0.00733 -0.74148 D2878 -0.25912 0.00090 0.00092 0.00000 0.00094 -0.25818 D2879 -0.97124 0.00242 -0.00731 0.00000 -0.00726 -0.97850 D2880 -0.98258 -0.00037 0.00320 0.00000 0.00323 -0.97935 D2881 -1.69469 0.00115 -0.00503 0.00000 -0.00498 -1.69967 D2882 1.65961 0.00077 0.00716 0.00000 0.00716 1.66678 D2883 0.94750 0.00229 -0.00107 0.00000 -0.00105 0.94645 D2884 -1.75004 0.00131 0.01180 0.00000 0.01154 -1.73850 D2885 0.00905 0.00002 0.00087 0.00000 0.00087 0.00992 D2886 0.83114 -0.00029 0.00037 0.00000 0.00033 0.83147 D2887 1.82324 -0.00087 0.00022 0.00000 0.00017 1.82341 D2888 0.65734 -0.00026 0.00345 0.00000 0.00340 0.66074 D2889 2.64638 -0.00217 0.00636 0.00000 0.00627 2.65265 D2890 -0.63071 0.00018 -0.00010 0.00000 -0.00009 -0.63079 D2891 0.19138 -0.00014 -0.00061 0.00000 -0.00062 0.19076 D2892 1.18348 -0.00072 -0.00076 0.00000 -0.00079 1.18269 D2893 0.01758 -0.00010 0.00248 0.00000 0.00244 0.02002 D2894 2.00662 -0.00202 0.00539 0.00000 0.00532 2.01194 D2895 -1.88911 0.00012 0.00098 0.00000 0.00101 -1.88810 D2896 -1.06702 -0.00020 0.00048 0.00000 0.00047 -1.06655 D2897 -0.07492 -0.00078 0.00033 0.00000 0.00031 -0.07461 D2898 -1.24082 -0.00016 0.00356 0.00000 0.00354 -1.23728 D2899 0.74822 -0.00208 0.00647 0.00000 0.00641 0.75463 D2900 -0.94573 -0.00030 0.00229 0.00000 0.00227 -0.94346 D2901 -0.12364 -0.00062 0.00178 0.00000 0.00173 -0.12191 D2902 0.86846 -0.00120 0.00163 0.00000 0.00157 0.87003 D2903 -0.29744 -0.00058 0.00487 0.00000 0.00480 -0.29264 D2904 1.69160 -0.00250 0.00778 0.00000 0.00767 1.69927 D2905 -2.63436 0.00082 -0.00523 0.00000 -0.00518 -2.63954 D2906 -1.81228 0.00050 -0.00574 0.00000 -0.00571 -1.81799 D2907 -0.82017 -0.00007 -0.00589 0.00000 -0.00588 -0.82605 D2908 -1.98607 0.00054 -0.00265 0.00000 -0.00265 -1.98872 D2909 0.00297 -0.00137 0.00026 0.00000 0.00022 0.00319 D2910 -0.43251 0.00093 0.00007 0.00000 0.00011 -0.43240 D2911 -1.54639 0.00151 -0.00016 0.00000 -0.00010 -1.54649 D2912 0.87712 0.00081 -0.00163 0.00000 -0.00162 0.87550 D2913 0.23436 0.00032 0.00091 0.00000 0.00089 0.23524 D2914 -0.01983 0.00074 -0.00056 0.00000 -0.00054 -0.02038 D2915 -1.70510 0.00090 -0.00927 0.00000 -0.00925 -1.71435 D2916 0.30129 -0.00004 0.00659 0.00000 0.00658 0.30787 D2917 -0.81259 0.00053 0.00636 0.00000 0.00637 -0.80622 D2918 1.61092 -0.00016 0.00489 0.00000 0.00485 1.61577 D2919 0.96816 -0.00065 0.00743 0.00000 0.00736 0.97551 D2920 0.71397 -0.00024 0.00596 0.00000 0.00593 0.71989 D2921 -0.97130 -0.00008 -0.00275 0.00000 -0.00278 -0.97408 D2922 1.57374 -0.00030 -0.01212 0.00000 -0.01175 1.56199 Item Value Threshold Converged? Maximum Force 0.037047 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.184656 0.001800 NO RMS Displacement 0.015060 0.001200 NO Predicted change in Energy=-6.053442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.588712 -0.039005 -4.071128 2 34 0 1.931718 -0.001996 -4.408087 3 48 0 1.475483 -2.589934 -4.059797 4 48 0 1.259689 1.129431 -2.048270 5 34 0 5.867954 -2.789306 -4.561244 6 34 0 5.916526 1.316544 -2.168802 7 48 0 4.666645 -3.570675 -1.935676 8 48 0 4.700019 0.021940 0.068643 9 34 0 2.149757 -4.052105 -2.007492 10 34 0 2.035290 -0.011464 0.058096 11 48 0 1.253514 -2.415848 0.092595 12 34 0 6.069756 -2.468175 0.229055 13 48 0 4.575988 -3.452528 2.150405 14 34 0 5.929722 1.419375 2.182251 15 34 0 2.028595 -3.916598 2.359556 16 48 0 1.207220 1.176358 2.091478 17 48 0 1.164081 -2.201172 4.173325 18 34 0 1.892924 0.283876 4.534131 19 34 0 5.710720 -2.578945 4.812950 20 48 0 4.598032 0.127481 4.125667 21 48 0 4.462010 3.607371 2.024757 22 34 0 1.877201 3.912481 2.380040 23 48 0 1.138821 4.744183 -0.039363 24 34 0 5.575990 5.464331 -0.085805 25 48 0 4.414857 3.552258 -2.033219 26 34 0 1.906003 3.919829 -2.381970 27 48 0 -1.577827 -0.039731 -4.143509 28 34 0 -4.321428 -0.053742 -4.632711 29 48 0 -4.722598 -2.600505 -4.263740 30 48 0 -4.933052 1.054495 -2.206116 31 34 0 -1.175612 -2.399242 -3.759767 32 34 0 -1.348331 1.223566 -2.140223 33 48 0 -1.778277 -3.596191 -1.943183 34 48 0 -2.019835 -0.027407 -0.032682 35 34 0 -5.046515 -4.026115 -1.975245 36 34 0 -4.669739 -0.167749 0.028717 37 48 0 -5.417624 -2.453000 -0.167217 38 34 0 -1.203050 -2.427956 0.152899 39 48 0 -2.054270 -3.512724 2.098596 40 34 0 -1.315520 1.139963 2.087824 41 34 0 -4.904380 -3.910938 2.141896 42 48 0 -5.351974 1.116855 1.876532 43 48 0 -5.492610 -2.114485 3.846964 44 34 0 -5.007754 0.319341 4.233298 45 34 0 -1.467282 -2.478421 4.525277 46 48 0 -2.094617 0.173719 4.100177 47 48 0 -2.086776 3.497311 2.056344 48 34 0 -4.704038 3.816775 2.160983 49 48 0 -5.270395 4.570538 -0.245829 50 34 0 -1.556483 5.101301 -0.182600 51 48 0 -2.044933 3.508761 -2.237865 52 34 0 -4.633600 3.834789 -2.563580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0065403 0.0045962 0.0045838 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9142.4566447991 Hartrees. Warning! Se atom 2 may be hypervalent but has no d functions. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 15 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31588 LenP2D= 65833. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 21 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.34016081 A.U. after 22 cycles Convg = 0.5943D-08 -V/T = 2.3041 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31588 LenP2D= 65833. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.023155866 -0.000224415 -0.022057215 2 34 -0.005156717 -0.011329256 0.011301824 3 48 -0.000751568 -0.000763698 -0.015448209 4 48 -0.026721714 -0.024901798 -0.022812314 5 34 -0.013276387 0.019708773 0.022101902 6 34 -0.000026108 -0.001956594 0.009124132 7 48 -0.015368833 -0.013285187 -0.037237070 8 48 0.001155798 -0.001688734 -0.034979445 9 34 0.010419218 0.006925148 0.022506433 10 34 0.002481102 -0.006059855 -0.016667374 11 48 0.040927698 0.001353779 -0.050247979 12 34 0.001501747 -0.012668227 0.010083372 13 48 -0.008250127 0.022981801 -0.020708464 14 34 0.003096017 0.004016784 0.004497998 15 34 0.004927079 -0.008109948 0.016499230 16 48 -0.026005746 0.033904681 -0.034261752 17 48 0.003936735 0.001350176 -0.008210589 18 34 -0.005648693 0.008213132 -0.000827756 19 34 -0.013634011 -0.017114515 0.016601930 20 48 0.023032100 0.001661581 -0.010995706 21 48 -0.015223540 -0.019109359 -0.017703771 22 34 0.001576825 0.003386907 0.014648221 23 48 -0.003645179 0.007770448 -0.001930221 24 34 0.020297848 0.000844525 0.017235476 25 48 -0.008994515 0.018642084 -0.031451339 26 34 0.008281056 -0.014765097 0.020382731 27 48 -0.009336703 -0.061517724 0.016798532 28 34 -0.009849053 -0.004557959 0.004895489 29 48 0.006501238 0.009978282 -0.000325639 30 48 -0.020985750 -0.032207865 0.002778153 31 34 0.002603898 -0.088921538 -0.020138643 32 34 0.006636775 0.031252975 -0.009907983 33 48 0.071359316 0.043753681 0.048721294 34 48 0.001147557 -0.004067765 0.006240871 35 34 0.026071190 -0.042520357 -0.015957559 36 34 -0.007199283 -0.037618917 -0.012030510 37 48 0.035995702 0.026485580 0.020228490 38 34 -0.011852061 -0.011148410 0.013314976 39 48 0.026642044 0.059819027 0.029917161 40 34 -0.012750578 -0.027483244 -0.004018704 41 34 0.009491493 -0.008130870 -0.002890934 42 48 -0.056342651 0.043616489 0.018825938 43 48 0.011874838 0.003390515 -0.001751095 44 34 -0.008231337 0.034277747 -0.007343981 45 34 -0.002193994 0.004649917 0.011469414 46 48 0.043233125 0.059510833 0.026714640 47 48 -0.046369240 -0.013319694 -0.000277173 48 34 0.003559434 0.011565516 0.019369764 49 48 -0.007938597 0.012103183 -0.005074976 50 34 -0.004155652 0.011428767 -0.000322196 51 48 -0.060956339 0.005699297 0.002857788 52 34 0.010958673 -0.024820601 0.018462837 ------------------------------------------------------------------- Cartesian Forces: Max 0.088921538 RMS 0.023011058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032882999 RMS 0.002231942 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Linear search step of 2.020 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99902. Iteration 1 RMS(Cart)= 0.01504678 RMS(Int)= 0.00023455 Iteration 2 RMS(Cart)= 0.00004137 RMS(Int)= 0.00021760 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00021760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06169 0.00705 0.07055 0.00000 0.07106 5.13275 R2 7.60590 0.00312 0.07622 0.00000 0.07617 7.68207 R3 7.68531 0.00226 0.08108 0.00000 0.08083 7.76614 R4 5.80636 -0.01563 0.11705 0.00000 0.11775 5.92411 R5 5.07751 -0.00126 0.07502 0.00000 0.07564 5.15315 R6 7.80045 -0.00336 0.08080 0.00000 0.08019 7.88064 R7 7.82671 0.00068 0.08182 0.00000 0.08129 7.90800 R8 7.80996 0.00318 0.08427 0.00000 0.08409 7.89405 R9 5.00934 0.00497 0.07128 0.00000 0.07202 5.08136 R10 5.10593 0.00580 0.07467 0.00000 0.07516 5.18109 R11 6.65128 0.00369 0.04763 0.00000 0.04732 6.69860 R12 8.00104 0.00790 0.09460 0.00000 0.09471 8.09575 R13 7.47750 0.00497 0.07174 0.00000 0.07148 7.54899 R14 4.92945 0.00857 0.06319 0.00000 0.06354 4.99299 R15 7.86497 0.00999 0.08743 0.00000 0.08710 7.95207 R16 7.51941 0.00835 0.08696 0.00000 0.08704 7.60645 R17 5.05469 -0.00266 0.07403 0.00000 0.07600 5.13069 R18 7.57768 0.01564 0.07102 0.00000 0.07004 7.64772 R19 7.91516 0.00547 0.09164 0.00000 0.09142 8.00658 R20 4.75820 0.00468 0.04907 0.00000 0.04891 4.80711 R21 7.82637 0.00953 0.08352 0.00000 0.08325 7.90962 R22 7.82412 0.00818 0.08051 0.00000 0.08020 7.90432 R23 7.81825 0.00525 0.08077 0.00000 0.08050 7.89875 R24 7.51755 0.00181 0.07365 0.00000 0.07325 7.59080 R25 5.44930 -0.00452 0.09711 0.00000 0.09771 5.54700 R26 7.02217 0.01128 0.06461 0.00000 0.06429 7.08646 R27 4.93471 0.00384 0.06138 0.00000 0.06143 4.99614 R28 7.59570 0.00820 0.07789 0.00000 0.07764 7.67334 R29 7.70343 0.01046 0.07538 0.00000 0.07536 7.77879 R30 5.65255 -0.01375 0.10750 0.00000 0.10814 5.76069 R31 5.39882 -0.00288 0.09016 0.00000 0.09058 5.48940 R32 5.09589 -0.00107 0.07677 0.00000 0.07746 5.17335 R33 7.77440 -0.00145 0.08903 0.00000 0.08874 7.86314 R34 4.84436 0.01049 0.06165 0.00000 0.06220 4.90656 R35 7.81373 0.00309 0.08283 0.00000 0.08234 7.89607 R36 5.30144 -0.00515 0.09874 0.00000 0.09961 5.40106 R37 7.72670 0.00494 0.08417 0.00000 0.08376 7.81047 R38 5.03604 -0.00099 0.06556 0.00000 0.06544 5.10148 R39 7.97764 0.00534 0.09144 0.00000 0.09112 8.06876 R40 5.37911 -0.00335 0.09044 0.00000 0.09097 5.47009 R41 7.65772 0.00060 0.07472 0.00000 0.07426 7.73197 R42 5.32230 -0.00114 0.08709 0.00000 0.08763 5.40993 R43 7.93329 0.00541 0.09246 0.00000 0.09222 8.02552 R44 7.67168 0.00082 0.07583 0.00000 0.07532 7.74699 R45 7.73135 0.00069 0.07467 0.00000 0.07418 7.80553 R46 7.78289 0.00046 0.07706 0.00000 0.07665 7.85954 R47 5.30840 0.00048 0.08884 0.00000 0.08930 5.39770 R48 4.77822 0.00568 0.05102 0.00000 0.05086 4.82907 R49 4.71723 0.00807 0.04704 0.00000 0.04682 4.76405 R50 7.64069 0.00010 0.07658 0.00000 0.07627 7.71697 R51 5.34232 -0.00219 0.08630 0.00000 0.08684 5.42915 R52 7.76896 0.00903 0.08122 0.00000 0.08100 7.84996 R53 7.72397 0.00671 0.07721 0.00000 0.07694 7.80091 R54 7.25255 0.01209 0.06584 0.00000 0.06553 7.31808 R55 7.66100 0.00924 0.08097 0.00000 0.08084 7.74185 R56 4.64369 0.01009 0.04400 0.00000 0.04384 4.68753 R57 7.59863 0.01541 0.07062 0.00000 0.07042 7.66905 R58 4.96098 0.00306 0.07035 0.00000 0.07109 5.03208 R59 4.90904 0.00700 0.05805 0.00000 0.05860 4.96764 R60 7.85981 0.00522 0.07640 0.00000 0.07612 7.93593 R61 5.71307 -0.01230 0.10853 0.00000 0.10910 5.82217 R62 7.72679 -0.00388 0.07232 0.00000 0.07167 7.79846 R63 5.07744 -0.00052 0.07891 0.00000 0.07954 5.15698 R64 4.98770 0.00115 0.07086 0.00000 0.07161 5.05931 R65 4.99254 0.00641 0.06922 0.00000 0.06985 5.06239 R66 7.49811 0.00649 0.07700 0.00000 0.07680 7.57491 R67 5.08237 0.00343 0.06640 0.00000 0.06685 5.14922 R68 7.73073 -0.00053 0.08629 0.00000 0.08606 7.81679 R69 7.67795 -0.00035 0.07833 0.00000 0.07791 7.75586 R70 5.35113 -0.00240 0.08745 0.00000 0.08798 5.43911 R71 7.85420 0.00350 0.08563 0.00000 0.08542 7.93962 R72 7.64697 0.00884 0.07761 0.00000 0.07745 7.72442 R73 4.76779 0.00552 0.05240 0.00000 0.05238 4.82017 R74 7.54526 0.01584 0.06480 0.00000 0.06460 7.60986 R75 7.61503 0.01015 0.07656 0.00000 0.07650 7.69152 R76 4.94114 0.00589 0.06630 0.00000 0.06690 5.00804 R77 7.84109 0.00314 0.08368 0.00000 0.08345 7.92454 R78 7.64871 0.00612 0.07850 0.00000 0.07828 7.72699 R79 5.04412 0.00932 0.07004 0.00000 0.07045 5.11457 R80 7.62114 0.00596 0.07984 0.00000 0.07966 7.70080 R81 5.17830 0.00105 0.09001 0.00000 0.09071 5.26901 R82 5.68025 -0.01472 0.10703 0.00000 0.10764 5.78788 R83 7.68586 0.00402 0.07954 0.00000 0.07929 7.76515 R84 4.96410 0.00540 0.06647 0.00000 0.06714 5.03125 R85 7.69852 0.00235 0.07740 0.00000 0.07715 7.77567 R86 5.71427 -0.01338 0.10825 0.00000 0.10883 5.82310 R87 7.66969 -0.00329 0.06984 0.00000 0.06917 7.73886 R88 5.03194 0.00258 0.07114 0.00000 0.07171 5.10365 R89 7.58921 0.00520 0.07279 0.00000 0.07257 7.66178 R90 4.91181 0.00735 0.06530 0.00000 0.06589 4.97770 R91 7.64140 0.00303 0.08540 0.00000 0.08521 7.72661 R92 5.14502 0.00340 0.07715 0.00000 0.07771 5.22273 R93 7.67516 0.00470 0.07921 0.00000 0.07903 7.75420 R94 5.60477 -0.01317 0.10023 0.00000 0.10081 5.70558 R95 4.83677 0.00912 0.05451 0.00000 0.05511 4.89188 R96 5.26649 0.00326 0.08532 0.00000 0.08588 5.35238 R97 7.66717 0.00291 0.08737 0.00000 0.08727 7.75444 R98 7.60796 0.00912 0.07563 0.00000 0.07531 7.68327 R99 4.58091 0.00949 -0.00791 0.00000 -0.01113 4.56978 R100 4.49649 0.01024 0.04160 0.00000 0.04145 4.53795 R101 7.91207 0.01954 0.08487 0.00000 0.08443 7.99650 R102 7.81315 0.01400 0.08310 0.00000 0.08279 7.89593 R103 7.66248 0.01509 0.07142 0.00000 0.07099 7.73347 R104 4.92167 0.00830 0.07357 0.00000 0.07460 4.99627 R105 5.17199 0.00669 0.08125 0.00000 0.08203 5.25403 R106 7.93620 0.01013 0.09854 0.00000 0.09869 8.03489 R107 6.78083 0.00187 0.06065 0.00000 0.06141 6.84223 R108 7.32995 0.00414 0.07781 0.00000 0.07662 7.40657 R109 5.13174 -0.00082 0.08465 0.00000 0.08586 5.21760 R110 7.85688 0.01223 0.08911 0.00000 0.08838 7.94526 R111 6.78282 0.00607 0.05561 0.00000 0.05528 6.83810 R112 7.16632 0.00573 0.07558 0.00000 0.07527 7.24158 R113 4.83921 -0.00225 0.06928 0.00000 0.06939 4.90860 R114 7.72120 0.01464 0.08078 0.00000 0.08045 7.80165 R115 7.75649 0.01457 0.08607 0.00000 0.08593 7.84242 R116 7.63391 0.00761 0.06945 0.00000 0.06921 7.70312 R117 7.16245 0.00729 0.07668 0.00000 0.07659 7.23904 R118 5.32738 -0.00066 0.09029 0.00000 0.09088 5.41827 R119 4.26587 0.03288 0.03505 0.00000 0.03822 4.30409 R120 4.80213 0.00362 0.05397 0.00000 0.05390 4.85603 R121 4.51834 0.01030 0.03665 0.00000 0.03645 4.55480 R122 7.66320 0.01430 0.07654 0.00000 0.07624 7.73944 R123 6.22958 -0.00659 0.16008 0.00000 0.16026 6.38984 R124 7.95163 0.00438 0.09038 0.00000 0.09040 8.04203 R125 4.66315 0.00650 0.05155 0.00000 0.05163 4.71479 R126 7.65727 0.01319 0.07591 0.00000 0.07592 7.73319 R127 5.01595 -0.00085 0.06656 0.00000 0.06667 5.08263 R128 7.89321 0.00799 0.09067 0.00000 0.09073 7.98395 R129 4.80459 0.00362 0.05340 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0.00017 -0.01261 0.00000 -0.01247 -2.27288 D1917 -1.99798 -0.00004 0.00082 0.00000 0.00081 -1.99717 D1918 0.41169 0.00085 0.00926 0.00000 0.00922 0.42091 D1919 1.02488 -0.00006 0.00963 0.00000 0.00958 1.03447 D1920 -0.08266 0.00186 0.00923 0.00000 0.00926 -0.07340 D1921 1.38919 0.00079 0.00934 0.00000 0.00928 1.39847 D1922 -1.36809 0.00138 -0.00301 0.00000 -0.00290 -1.37099 D1923 -1.10566 0.00116 0.01042 0.00000 0.01038 -1.09528 D1924 -0.95009 -0.00024 -0.00041 0.00000 -0.00038 -0.95047 D1925 0.37418 -0.00159 -0.00043 0.00000 -0.00048 0.37370 D1926 -0.55785 -0.00002 0.00160 0.00000 0.00162 -0.55623 D1927 0.02155 -0.00026 0.00037 0.00000 0.00036 0.02191 D1928 1.54698 -0.00056 -0.00181 0.00000 -0.00180 1.54518 D1929 1.84616 -0.00216 0.01300 0.00000 0.01281 1.85898 D1930 -0.44131 0.00086 0.00075 0.00000 0.00081 -0.44050 D1931 0.88296 -0.00049 0.00073 0.00000 0.00071 0.88367 D1932 -0.04907 0.00107 0.00277 0.00000 0.00281 -0.04626 D1933 0.53033 0.00083 0.00153 0.00000 0.00155 0.53188 D1934 2.05577 0.00053 -0.00064 0.00000 -0.00061 2.05515 D1935 2.35495 -0.00107 0.01416 0.00000 0.01400 2.36895 D1936 -1.36933 -0.00052 -0.00970 0.00000 -0.00962 -1.37895 D1937 -0.04507 -0.00188 -0.00972 0.00000 -0.00972 -0.05479 D1938 -0.97710 -0.00031 -0.00769 0.00000 -0.00762 -0.98472 D1939 -0.39770 -0.00055 -0.00892 0.00000 -0.00887 -0.40657 D1940 1.12774 -0.00085 -0.01109 0.00000 -0.01104 1.11670 D1941 1.42692 -0.00245 0.00371 0.00000 0.00357 1.43049 D1942 0.61503 -0.00054 -0.00120 0.00000 -0.00120 0.61384 D1943 1.93930 -0.00189 -0.00122 0.00000 -0.00129 1.93800 D1944 1.00727 -0.00033 0.00082 0.00000 0.00080 1.00807 D1945 1.58667 -0.00057 -0.00042 0.00000 -0.00045 1.58622 D1946 3.11210 -0.00087 -0.00259 0.00000 -0.00262 3.10949 D1947 -2.87190 -0.00247 0.01221 0.00000 0.01200 -2.85990 D1948 0.80852 -0.00132 0.00953 0.00000 0.00943 0.81795 D1949 2.13278 -0.00267 0.00951 0.00000 0.00933 2.14211 D1950 1.20075 -0.00111 0.01154 0.00000 0.01143 1.21218 D1951 1.78015 -0.00135 0.01031 0.00000 0.01017 1.79033 D1952 -2.97760 -0.00165 0.00813 0.00000 0.00801 -2.96959 D1953 -2.67842 -0.00325 0.02294 0.00000 0.02262 -2.65579 D1954 1.35746 -0.00598 0.02154 0.00000 0.02141 1.37887 D1955 1.86151 -0.00197 0.01328 0.00000 0.01319 1.87470 D1956 1.18494 -0.00504 0.01208 0.00000 0.01208 1.19703 D1957 1.68899 -0.00102 0.00383 0.00000 0.00387 1.69286 D1958 0.04513 -0.00453 0.01606 0.00000 0.01621 0.06134 D1959 0.54917 -0.00052 0.00780 0.00000 0.00800 0.55717 D1960 -0.77031 -0.00270 0.00940 0.00000 0.00952 -0.76079 D1961 -0.26626 0.00131 0.00115 0.00000 0.00131 -0.26496 D1962 -0.44014 -0.00423 0.01131 0.00000 0.01136 -0.42878 D1963 0.06391 -0.00022 0.00306 0.00000 0.00315 0.06705 D1964 -1.39545 -0.00305 0.01077 0.00000 0.01086 -1.38459 D1965 -0.89140 0.00096 0.00251 0.00000 0.00264 -0.88876 D1966 -1.13338 0.00040 -0.00671 0.00000 -0.00671 -1.14009 D1967 -1.71857 0.00064 -0.00671 0.00000 -0.00677 -1.72534 D1968 -0.70867 0.00105 -0.00487 0.00000 -0.00489 -0.71357 D1969 0.57242 0.00075 -0.00706 0.00000 -0.00701 0.56541 D1970 1.09582 0.00205 -0.00152 0.00000 -0.00158 1.09424 D1971 0.22821 -0.00228 0.00412 0.00000 0.00421 0.23242 D1972 -0.35698 -0.00205 0.00413 0.00000 0.00415 -0.35283 D1973 0.65292 -0.00164 0.00596 0.00000 0.00603 0.65894 D1974 1.93401 -0.00194 0.00377 0.00000 0.00391 1.93792 D1975 2.45741 -0.00064 0.00931 0.00000 0.00934 2.46674 D1976 -1.03773 0.00024 -0.00015 0.00000 -0.00008 -1.03782 D1977 -1.62293 0.00048 -0.00014 0.00000 -0.00014 -1.62307 D1978 -0.61303 0.00089 0.00169 0.00000 0.00173 -0.61130 D1979 0.66806 0.00059 -0.00050 0.00000 -0.00038 0.66768 D1980 1.19146 0.00188 0.00504 0.00000 0.00504 1.19650 D1981 0.73454 0.00368 -0.01129 0.00000 -0.01141 0.72312 D1982 0.14934 0.00392 -0.01129 0.00000 -0.01147 0.13787 D1983 1.15924 0.00433 -0.00945 0.00000 -0.00960 1.14964 D1984 2.44033 0.00403 -0.01164 0.00000 -0.01171 2.42862 D1985 2.96373 0.00533 -0.00610 0.00000 -0.00629 2.95745 D1986 0.52282 -0.00027 -0.00162 0.00000 -0.00156 0.52126 D1987 -0.06238 -0.00003 -0.00161 0.00000 -0.00162 -0.06399 D1988 0.94752 0.00038 0.00022 0.00000 0.00026 0.94778 D1989 2.22862 0.00008 -0.00197 0.00000 -0.00186 2.22676 D1990 2.75201 0.00137 0.00358 0.00000 0.00357 2.75558 D1991 2.86666 0.01094 -0.02525 0.00000 -0.02554 2.84113 D1992 -2.17883 0.01022 -0.02420 0.00000 -0.02523 -2.20407 D1993 3.06167 0.00077 -0.00229 0.00000 -0.00233 3.05934 D1994 1.86284 0.00127 -0.00630 0.00000 -0.00628 1.85656 D1995 -2.00476 0.00056 0.00377 0.00000 0.00373 -2.00103 D1996 0.71848 -0.00059 0.00496 0.00000 0.00502 0.72350 D1997 -3.00512 0.00284 0.00743 0.00000 0.00735 -2.99777 D1998 2.67413 -0.00138 0.00723 0.00000 0.00728 2.68140 D1999 1.39207 -0.00010 0.00575 0.00000 0.00581 1.39789 D2000 1.68027 -0.00063 0.00525 0.00000 0.00533 1.68560 D2001 -0.04120 -0.00048 0.00022 0.00000 0.00026 -0.04095 D2002 2.51838 0.00296 0.00269 0.00000 0.00259 2.52097 D2003 1.91444 -0.00127 0.00249 0.00000 0.00252 1.91696 D2004 0.63239 0.00002 0.00101 0.00000 0.00105 0.63344 D2005 0.92058 -0.00052 0.00051 0.00000 0.00057 0.92116 D2006 -2.63434 0.00093 -0.00632 0.00000 -0.00625 -2.64060 D2007 -0.07476 0.00437 -0.00385 0.00000 -0.00393 -0.07868 D2008 -0.67870 0.00014 -0.00405 0.00000 -0.00400 -0.68269 D2009 -1.96075 0.00143 -0.00553 0.00000 -0.00546 -1.96621 D2010 -1.67256 0.00089 -0.00603 0.00000 -0.00594 -1.67850 D2011 -1.89539 0.00090 -0.00078 0.00000 -0.00076 -1.89615 D2012 0.66420 0.00434 0.00170 0.00000 0.00156 0.66576 D2013 0.06026 0.00011 0.00149 0.00000 0.00149 0.06175 D2014 -1.22179 0.00140 0.00001 0.00000 0.00003 -1.22176 D2015 -0.93360 0.00086 -0.00049 0.00000 -0.00045 -0.93405 D2016 -0.81482 0.00037 -0.00338 0.00000 -0.00333 -0.81816 D2017 1.74477 0.00380 -0.00091 0.00000 -0.00101 1.74376 D2018 1.14082 -0.00042 -0.00111 0.00000 -0.00108 1.13975 D2019 -0.14123 0.00086 -0.00259 0.00000 -0.00254 -0.14377 D2020 0.14697 0.00032 -0.00309 0.00000 -0.00302 0.14395 D2021 -1.07097 0.00015 0.00044 0.00000 0.00044 -1.07053 D2022 1.48862 0.00359 0.00291 0.00000 0.00277 1.49138 D2023 0.88468 -0.00064 0.00271 0.00000 0.00270 0.88737 D2024 -0.39738 0.00065 0.00123 0.00000 0.00123 -0.39614 D2025 -0.10918 0.00011 0.00073 0.00000 0.00075 -0.10843 D2026 -0.64245 -0.00035 -0.00035 0.00000 -0.00030 -0.64276 D2027 0.32419 -0.00029 0.00025 0.00000 0.00028 0.32447 D2028 -3.09931 -0.00077 0.00166 0.00000 0.00169 -3.09761 D2029 -2.53223 0.00046 -0.00037 0.00000 -0.00031 -2.53254 D2030 -1.24867 -0.00121 0.00094 0.00000 0.00100 -1.24768 D2031 -1.52686 -0.00091 0.00144 0.00000 0.00145 -1.52540 D2032 0.88569 0.00043 0.00037 0.00000 0.00043 0.88612 D2033 2.77938 -0.00125 -0.00049 0.00000 -0.00042 2.77895 D2034 1.51482 -0.00030 -0.00048 0.00000 -0.00042 1.51439 D2035 0.06609 -0.00040 0.00204 0.00000 0.00209 0.06818 D2036 1.03273 -0.00034 0.00263 0.00000 0.00267 1.03541 D2037 -2.39076 -0.00082 0.00404 0.00000 0.00408 -2.38668 D2038 -1.82368 0.00041 0.00201 0.00000 0.00208 -1.82161 D2039 -0.54013 -0.00126 0.00332 0.00000 0.00338 -0.53675 D2040 -0.81831 -0.00096 0.00382 0.00000 0.00384 -0.81447 D2041 1.59423 0.00038 0.00275 0.00000 0.00282 1.59705 D2042 -2.79526 -0.00130 0.00190 0.00000 0.00196 -2.79330 D2043 2.22336 -0.00035 0.00191 0.00000 0.00197 2.22533 D2044 2.50576 0.00064 0.00006 0.00000 0.00000 2.50575 D2045 -2.81078 0.00070 0.00066 0.00000 0.00058 -2.81020 D2046 0.04891 0.00022 0.00207 0.00000 0.00199 0.05090 D2047 0.61598 0.00145 0.00004 0.00000 -0.00002 0.61597 D2048 1.89954 -0.00022 0.00135 0.00000 0.00129 1.90083 D2049 1.62136 0.00008 0.00185 0.00000 0.00175 1.62311 D2050 -2.24928 0.00142 0.00078 0.00000 0.00072 -2.24856 D2051 -0.35559 -0.00026 -0.00007 0.00000 -0.00013 -0.35572 D2052 -1.62016 0.00069 -0.00007 0.00000 -0.00013 -1.62028 D2053 1.82627 -0.00063 -0.00301 0.00000 -0.00310 1.82316 D2054 2.79291 -0.00057 -0.00241 0.00000 -0.00252 2.79039 D2055 -0.63059 -0.00105 -0.00100 0.00000 -0.00111 -0.63169 D2056 -0.06351 0.00018 -0.00303 0.00000 -0.00312 -0.06662 D2057 1.22005 -0.00149 -0.00172 0.00000 -0.00181 1.21824 D2058 0.94186 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D2905 -2.63954 0.00096 -0.00517 0.00000 -0.00513 -2.64467 D2906 -1.81799 0.00067 -0.00571 0.00000 -0.00568 -1.82367 D2907 -0.82605 0.00009 -0.00587 0.00000 -0.00586 -0.83191 D2908 -1.98872 0.00061 -0.00264 0.00000 -0.00264 -1.99136 D2909 0.00319 -0.00128 0.00022 0.00000 0.00019 0.00339 D2910 -0.43240 0.00089 0.00011 0.00000 0.00015 -0.43225 D2911 -1.54649 0.00140 -0.00010 0.00000 -0.00005 -1.54655 D2912 0.87550 0.00078 -0.00162 0.00000 -0.00160 0.87389 D2913 0.23524 0.00027 0.00088 0.00000 0.00086 0.23610 D2914 -0.02038 0.00070 -0.00054 0.00000 -0.00052 -0.02090 D2915 -1.71435 0.00111 -0.00924 0.00000 -0.00921 -1.72356 D2916 0.30787 -0.00021 0.00658 0.00000 0.00656 0.31443 D2917 -0.80622 0.00029 0.00636 0.00000 0.00636 -0.79986 D2918 1.61577 -0.00033 0.00485 0.00000 0.00481 1.62058 D2919 0.97551 -0.00084 0.00735 0.00000 0.00728 0.98279 D2920 0.71989 -0.00041 0.00592 0.00000 0.00589 0.72579 D2921 -0.97408 0.00000 -0.00278 0.00000 -0.00280 -0.97688 D2922 1.56199 0.00021 -0.01173 0.00000 -0.01136 1.55063 Item Value Threshold Converged? Maximum Force 0.032883 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.184025 0.001800 NO RMS Displacement 0.015047 0.001200 NO Predicted change in Energy=-3.519838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.631263 0.174171 4.111162 2 34 0 -1.939059 0.239556 4.464923 3 48 0 -1.488729 -2.401558 4.236644 4 48 0 -1.269855 1.248930 2.005180 5 34 0 -5.941670 -2.593199 4.783559 6 34 0 -6.004348 1.446772 2.128419 7 48 0 -4.710404 -3.504157 2.147832 8 48 0 -4.752963 0.016981 -0.068846 9 34 0 -2.165086 -4.006605 2.249821 10 34 0 -2.053583 -0.014872 -0.058689 11 48 0 -1.265146 -2.443840 0.034746 12 34 0 -6.164146 -2.510142 -0.103257 13 48 0 -4.622881 -3.596731 -1.983324 14 34 0 -6.023098 1.320890 -2.278432 15 34 0 -2.050331 -4.101868 -2.176243 16 48 0 -1.219071 1.074223 -2.173645 17 48 0 -1.178898 -2.444944 -4.092417 18 34 0 -1.901492 0.052565 -4.605789 19 34 0 -5.790987 -2.877901 -4.742153 20 48 0 -4.650844 -0.094289 -4.165596 21 48 0 -4.508484 3.528027 -2.230761 22 34 0 -1.893845 3.835115 -2.628067 23 48 0 -1.151658 4.789599 -0.213093 24 34 0 -5.648700 5.546063 -0.200297 25 48 0 -4.457143 3.689359 1.860966 26 34 0 -1.925553 4.102818 2.209268 27 48 0 1.593860 0.186183 4.180530 28 34 0 4.378282 0.200753 4.699207 29 48 0 4.766880 -2.402199 4.446414 30 48 0 4.984193 1.181962 2.169339 31 34 0 1.195480 -2.181604 3.892974 32 34 0 1.370463 1.352934 2.093571 33 48 0 1.793670 -3.521579 2.151072 34 48 0 2.042003 -0.025866 0.031699 35 34 0 5.144029 -3.974745 2.208518 36 34 0 4.726710 -0.176070 -0.029880 37 48 0 5.479421 -2.467253 0.303294 38 34 0 1.214477 -2.458887 -0.030679 39 48 0 2.072554 -3.656931 -1.929396 40 34 0 1.331375 1.036779 -2.170888 41 34 0 4.968614 -4.081383 -1.956023 42 48 0 5.405288 1.024345 -1.956263 43 48 0 5.545395 -2.335278 -3.762737 44 34 0 5.081717 0.107672 -4.301127 45 34 0 1.486486 -2.754055 -4.446540 46 48 0 2.111532 -0.041434 -4.143125 47 48 0 2.108377 3.416519 -2.263626 48 34 0 4.752415 3.747952 -2.401016 49 48 0 5.314210 4.619562 0.003618 50 34 0 1.581759 5.176580 -0.082701 51 48 0 2.065265 3.660799 2.070468 52 34 0 4.681419 4.024267 2.394273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0063853 0.0044907 0.0044772 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9037.9594594388 Hartrees. Warning! Se atom 9 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 26 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. Warning! Se atom 48 may be hypervalent but has no d functions. Warning! Se atom 52 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31453 LenP2D= 65331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 16 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.771D-16 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1419.21455408659 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1472.08400508120 Crem= 0.000D+00 EnCoef did 4 forward-backward iterations Matrix for removal 1 Erem= -1479.80118272039 Crem= 0.000D+00 EnCoef did 4 forward-backward iterations Matrix for removal 2 Erem= -1488.96265223424 Crem= 0.000D+00 EnCoef did 3 forward-backward iterations Matrix for removal 3 Erem= -1489.82444930030 Crem= 0.000D+00 Matrix for removal 5 Erem= -1490.21709995352 Crem= 0.000D+00 Matrix for removal 1 Erem= -1490.79518569065 Crem= 0.000D+00 Matrix for removal 4 Erem= -1490.90966430936 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.37688764 A.U. after 35 cycles Convg = 0.4268D-08 -V/T = 2.3045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31453 LenP2D= 65331. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.021249844 0.001975247 -0.020816039 2 34 -0.001489681 -0.006332336 0.008394618 3 48 -0.002860947 0.002561323 -0.012297698 4 48 -0.025104825 -0.024797495 -0.020557258 5 34 -0.013672697 0.021996994 0.023665462 6 34 -0.000185037 -0.001784371 0.015634600 7 48 -0.015623867 -0.012458084 -0.034416989 8 48 0.000857194 -0.001779408 -0.034769776 9 34 0.004304219 0.005594122 0.018861804 10 34 0.002429403 -0.005852783 -0.015992497 11 48 0.039187467 0.001593783 -0.046969831 12 34 0.001465273 -0.010982092 0.016474145 13 48 -0.008906057 0.020465645 -0.018628320 14 34 0.002944415 0.004030654 0.010467398 15 34 -0.000749891 -0.007871947 0.013527698 16 48 -0.024647576 0.033460436 -0.031746872 17 48 0.002433272 -0.000814135 -0.006936953 18 34 -0.002416271 0.002395504 -0.002790385 19 34 -0.015592359 -0.019313339 0.016822605 20 48 0.021674542 0.000683021 -0.009103030 21 48 -0.013456449 -0.018602179 -0.015712353 22 34 0.004212466 -0.002050194 0.011503114 23 48 -0.001405850 0.006750007 -0.000377431 24 34 0.022890558 0.001523631 0.018429024 25 48 -0.006941375 0.017834440 -0.029161076 26 34 0.010158245 -0.008719605 0.017194418 27 48 -0.014106153 -0.057447870 0.018753275 28 34 -0.005781734 0.000942902 0.002796990 29 48 0.003417575 0.012667135 -0.000484622 30 48 -0.019153428 -0.031065255 0.000935006 31 34 0.007866963 -0.079555267 -0.021691599 32 34 0.007164025 0.030439812 -0.010390224 33 48 0.065817595 0.040092471 0.044184924 34 48 0.001326088 -0.004193106 0.006307322 35 34 0.018325105 -0.039063447 -0.015774819 36 34 -0.007259001 -0.037408916 -0.012583794 37 48 0.036330082 0.022920548 0.016374361 38 34 -0.011647889 -0.011543151 0.012494774 39 48 0.022663269 0.057786888 0.029691303 40 34 -0.013628078 -0.026831500 -0.004405879 41 34 0.002899203 -0.006525979 -0.004237182 42 48 -0.053526499 0.043527847 0.015293041 43 48 0.009767110 0.000352251 -0.004291532 44 34 -0.003857340 0.027359881 -0.007769910 45 34 -0.004924522 0.000117853 0.008967141 46 48 0.043975790 0.055240879 0.026649046 47 48 -0.043549766 -0.015419711 0.001733163 48 34 0.005731616 0.006014713 0.016700390 49 48 -0.004725036 0.010961766 -0.007700932 50 34 0.001294282 0.010772626 -0.002611378 51 48 -0.057826453 0.008292224 0.004654168 52 34 0.012653185 -0.017942435 0.015708592 ------------------------------------------------------------------- Cartesian Forces: Max 0.079555267 RMS 0.021626352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028759862 RMS 0.002000684 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.096 exceeds DXMaxT= 0.505 scaled by 0.920 Quartic linear search produced a step of 0.99906. Iteration 1 RMS(Cart)= 0.01503422 RMS(Int)= 0.00021126 Iteration 2 RMS(Cart)= 0.00003749 RMS(Int)= 0.00019658 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13275 0.00516 0.07099 0.00000 0.07151 5.20426 R2 7.68207 0.00188 0.07610 0.00000 0.07606 7.75813 R3 7.76614 0.00068 0.08076 0.00000 0.08049 7.84663 R4 5.92411 -0.01653 0.11764 0.00000 0.11828 6.04239 R5 5.15315 -0.00328 0.07557 0.00000 0.07618 5.22933 R6 7.88064 -0.00399 0.08011 0.00000 0.07950 7.96014 R7 7.90800 -0.00059 0.08122 0.00000 0.08070 7.98870 R8 7.89405 0.00161 0.08401 0.00000 0.08381 7.97785 R9 5.08136 0.00353 0.07195 0.00000 0.07266 5.15402 R10 5.18109 0.00406 0.07509 0.00000 0.07557 5.25666 R11 6.69860 0.00301 0.04728 0.00000 0.04698 6.74558 R12 8.09575 0.00629 0.09462 0.00000 0.09471 8.19046 R13 7.54899 0.00332 0.07142 0.00000 0.07118 7.62017 R14 4.99299 0.00615 0.06348 0.00000 0.06385 5.05684 R15 7.95207 0.00780 0.08702 0.00000 0.08670 8.03877 R16 7.60645 0.00711 0.08696 0.00000 0.08700 7.69345 R17 5.13069 -0.00436 0.07593 0.00000 0.07800 5.20868 R18 7.64772 0.01321 0.06998 0.00000 0.06900 7.71672 R19 8.00658 0.00356 0.09133 0.00000 0.09110 8.09768 R20 4.80711 0.00357 0.04886 0.00000 0.04870 4.85581 R21 7.90962 0.00770 0.08317 0.00000 0.08290 7.99253 R22 7.90432 0.00637 0.08012 0.00000 0.07981 7.98413 R23 7.89875 0.00355 0.08042 0.00000 0.08015 7.97890 R24 7.59080 0.00039 0.07318 0.00000 0.07277 7.66357 R25 5.54700 -0.00591 0.09762 0.00000 0.09821 5.64521 R26 7.08646 0.00968 0.06423 0.00000 0.06392 7.15038 R27 4.99614 0.00252 0.06137 0.00000 0.06141 5.05755 R28 7.67334 0.00642 0.07757 0.00000 0.07733 7.75067 R29 7.77879 0.00884 0.07529 0.00000 0.07525 7.85404 R30 5.76069 -0.01542 0.10804 0.00000 0.10865 5.86934 R31 5.48940 -0.00520 0.09050 0.00000 0.09091 5.58031 R32 5.17335 -0.00329 0.07739 0.00000 0.07806 5.25142 R33 7.86314 -0.00225 0.08866 0.00000 0.08835 7.95149 R34 4.90656 0.00829 0.06214 0.00000 0.06270 4.96926 R35 7.89607 0.00149 0.08227 0.00000 0.08178 7.97785 R36 5.40106 -0.00663 0.09952 0.00000 0.10037 5.50143 R37 7.81047 0.00329 0.08369 0.00000 0.08331 7.89378 R38 5.10148 -0.00230 0.06538 0.00000 0.06525 5.16673 R39 8.06876 0.00338 0.09104 0.00000 0.09072 8.15948 R40 5.47009 -0.00569 0.09089 0.00000 0.09140 5.56148 R41 7.73197 -0.00066 0.07419 0.00000 0.07373 7.80570 R42 5.40993 -0.00325 0.08755 0.00000 0.08807 5.49800 R43 8.02552 0.00332 0.09214 0.00000 0.09190 8.11741 R44 7.74699 -0.00030 0.07525 0.00000 0.07474 7.82174 R45 7.80553 -0.00036 0.07411 0.00000 0.07363 7.87916 R46 7.85954 -0.00069 0.07658 0.00000 0.07617 7.93572 R47 5.39770 -0.00096 0.08922 0.00000 0.08969 5.48739 R48 4.82907 0.00459 0.05081 0.00000 0.05066 4.87973 R49 4.76405 0.00694 0.04678 0.00000 0.04657 4.81063 R50 7.71697 -0.00122 0.07620 0.00000 0.07590 7.79287 R51 5.42915 -0.00403 0.08676 0.00000 0.08729 5.51644 R52 7.84996 0.00728 0.08092 0.00000 0.08071 7.93067 R53 7.80091 0.00485 0.07686 0.00000 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0.00079 -0.00324 0.00000 -0.00309 -1.06325 D1881 0.54276 0.00074 0.00109 0.00000 0.00109 0.54385 D1882 -0.32389 0.00201 -0.00612 0.00000 -0.00613 -0.33002 D1883 -0.44450 0.00058 -0.00064 0.00000 -0.00060 -0.44510 D1884 -2.20688 0.00201 -0.00823 0.00000 -0.00801 -2.21488 D1885 -0.87933 -0.00001 -0.00882 0.00000 -0.00874 -0.88807 D1886 -1.74599 0.00126 -0.01603 0.00000 -0.01595 -1.76194 D1887 -1.86659 -0.00017 -0.01055 0.00000 -0.01043 -1.87702 D1888 2.65422 0.00127 -0.01814 0.00000 -0.01784 2.63638 D1889 -0.64015 -0.00035 0.00114 0.00000 0.00110 -0.63905 D1890 -1.50680 0.00091 -0.00608 0.00000 -0.00612 -1.51292 D1891 -1.62741 -0.00052 -0.00059 0.00000 -0.00059 -1.62800 D1892 2.89340 0.00092 -0.00818 0.00000 -0.00800 2.88540 D1893 1.65249 0.00003 -0.01544 0.00000 -0.01513 1.63736 D1894 -0.03003 0.00040 -0.00011 0.00000 -0.00011 -0.03014 D1895 0.58353 -0.00045 0.00025 0.00000 0.00024 0.58377 D1896 -0.52434 0.00140 -0.00007 0.00000 -0.00001 -0.52435 D1897 0.94753 0.00033 -0.00005 0.00000 -0.00008 0.94745 D1898 -1.82193 0.00124 -0.01222 0.00000 -0.01206 -1.83399 D1899 -1.54621 0.00063 0.00105 0.00000 0.00105 -1.54516 D1900 -1.57851 0.00060 0.00128 0.00000 0.00131 -1.57720 D1901 -0.96496 -0.00026 0.00164 0.00000 0.00166 -0.96329 D1902 -2.07282 0.00159 0.00132 0.00000 0.00141 -2.07141 D1903 -0.60095 0.00052 0.00134 0.00000 0.00134 -0.59961 D1904 2.91278 0.00143 -0.01083 0.00000 -0.01064 2.90213 D1905 -3.09470 0.00082 0.00245 0.00000 0.00247 -3.09222 D1906 -1.77876 0.00133 -0.00854 0.00000 -0.00846 -1.78722 D1907 -1.16521 0.00048 -0.00818 0.00000 -0.00810 -1.17331 D1908 -2.27308 0.00233 -0.00851 0.00000 -0.00835 -2.28143 D1909 -0.80120 0.00126 -0.00849 0.00000 -0.00842 -0.80962 D1910 2.71252 0.00217 -0.02065 0.00000 -0.02041 2.69211 D1911 2.98823 0.00156 -0.00738 0.00000 -0.00729 2.98094 D1912 -0.48098 -0.00025 -0.00035 0.00000 -0.00037 -0.48135 D1913 0.13257 -0.00111 0.00001 0.00000 -0.00002 0.13256 D1914 -0.97529 0.00074 -0.00032 0.00000 -0.00027 -0.97556 D1915 0.49658 -0.00032 -0.00029 0.00000 -0.00034 0.49624 D1916 -2.27288 0.00058 -0.01246 0.00000 -0.01232 -2.28520 D1917 -1.99717 -0.00002 0.00081 0.00000 0.00079 -1.99637 D1918 0.42091 0.00053 0.00921 0.00000 0.00917 0.43008 D1919 1.03447 -0.00033 0.00957 0.00000 0.00952 1.04399 D1920 -0.07340 0.00152 0.00925 0.00000 0.00927 -0.06413 D1921 1.39847 0.00046 0.00927 0.00000 0.00920 1.40767 D1922 -1.37099 0.00136 -0.00290 0.00000 -0.00278 -1.37377 D1923 -1.09528 0.00075 0.01037 0.00000 0.01033 -1.08494 D1924 -0.95047 -0.00023 -0.00038 0.00000 -0.00035 -0.95082 D1925 0.37370 -0.00160 -0.00048 0.00000 -0.00052 0.37317 D1926 -0.55623 -0.00009 0.00162 0.00000 0.00163 -0.55460 D1927 0.02191 -0.00030 0.00036 0.00000 0.00036 0.02227 D1928 1.54518 -0.00050 -0.00180 0.00000 -0.00180 1.54339 D1929 1.85898 -0.00236 0.01280 0.00000 0.01262 1.87159 D1930 -0.44050 0.00066 0.00081 0.00000 0.00086 -0.43964 D1931 0.88367 -0.00071 0.00071 0.00000 0.00069 0.88436 D1932 -0.04626 0.00080 0.00280 0.00000 0.00284 -0.04342 D1933 0.53188 0.00059 0.00155 0.00000 0.00157 0.53345 D1934 2.05515 0.00039 -0.00061 0.00000 -0.00058 2.05457 D1935 2.36895 -0.00147 0.01399 0.00000 0.01383 2.38277 D1936 -1.37895 -0.00016 -0.00961 0.00000 -0.00952 -1.38848 D1937 -0.05479 -0.00153 -0.00971 0.00000 -0.00969 -0.06448 D1938 -0.98472 -0.00002 -0.00761 0.00000 -0.00754 -0.99226 D1939 -0.40657 -0.00023 -0.00887 0.00000 -0.00882 -0.41539 D1940 1.11670 -0.00043 -0.01103 0.00000 -0.01097 1.10573 D1941 1.43049 -0.00229 0.00357 0.00000 0.00344 1.43394 D1942 0.61384 -0.00049 -0.00119 0.00000 -0.00119 0.61265 D1943 1.93800 -0.00186 -0.00129 0.00000 -0.00136 1.93664 D1944 1.00807 -0.00035 0.00080 0.00000 0.00079 1.00886 D1945 1.58622 -0.00056 -0.00045 0.00000 -0.00048 1.58573 D1946 3.10949 -0.00076 -0.00261 0.00000 -0.00263 3.10685 D1947 -2.85990 -0.00262 0.01199 0.00000 0.01178 -2.84813 D1948 0.81795 -0.00150 0.00942 0.00000 0.00933 0.82727 D1949 2.14211 -0.00286 0.00932 0.00000 0.00916 2.15127 D1950 1.21218 -0.00135 0.01142 0.00000 0.01131 1.22349 D1951 1.79033 -0.00156 0.01017 0.00000 0.01003 1.80036 D1952 -2.96959 -0.00176 0.00800 0.00000 0.00788 -2.96170 D1953 -2.65579 -0.00362 0.02260 0.00000 0.02229 -2.63350 D1954 1.37887 -0.00571 0.02139 0.00000 0.02125 1.40012 D1955 1.87470 -0.00221 0.01318 0.00000 0.01308 1.88778 D1956 1.19703 -0.00454 0.01207 0.00000 0.01206 1.20909 D1957 1.69286 -0.00104 0.00386 0.00000 0.00389 1.69675 D1958 0.06134 -0.00405 0.01620 0.00000 0.01631 0.07765 D1959 0.55717 -0.00056 0.00799 0.00000 0.00815 0.56532 D1960 -0.76079 -0.00220 0.00951 0.00000 0.00961 -0.75118 D1961 -0.26496 0.00130 0.00130 0.00000 0.00144 -0.26351 D1962 -0.42878 -0.00372 0.01135 0.00000 0.01139 -0.41739 D1963 0.06705 -0.00022 0.00314 0.00000 0.00322 0.07028 D1964 -1.38459 -0.00260 0.01085 0.00000 0.01091 -1.37368 D1965 -0.88876 0.00089 0.00264 0.00000 0.00275 -0.88601 D1966 -1.14009 0.00078 -0.00671 0.00000 -0.00673 -1.14682 D1967 -1.72534 0.00096 -0.00676 0.00000 -0.00684 -1.73218 D1968 -0.71357 0.00137 -0.00489 0.00000 -0.00494 -0.71850 D1969 0.56541 0.00114 -0.00700 0.00000 -0.00698 0.55843 D1970 1.09424 0.00209 -0.00158 0.00000 -0.00167 1.09256 D1971 0.23242 -0.00217 0.00420 0.00000 0.00427 0.23670 D1972 -0.35283 -0.00199 0.00415 0.00000 0.00417 -0.34866 D1973 0.65894 -0.00158 0.00602 0.00000 0.00607 0.66501 D1974 1.93792 -0.00181 0.00391 0.00000 0.00402 1.94194 D1975 2.46674 -0.00086 0.00933 0.00000 0.00933 2.47607 D1976 -1.03782 0.00022 -0.00008 0.00000 -0.00003 -1.03785 D1977 -1.62307 0.00041 -0.00014 0.00000 -0.00014 -1.62321 D1978 -0.61130 0.00081 0.00173 0.00000 0.00176 -0.60954 D1979 0.66768 0.00058 -0.00038 0.00000 -0.00028 0.66740 D1980 1.19650 0.00154 0.00504 0.00000 0.00503 1.20153 D1981 0.72312 0.00332 -0.01140 0.00000 -0.01153 0.71159 D1982 0.13787 0.00350 -0.01146 0.00000 -0.01164 0.12623 D1983 1.14964 0.00391 -0.00959 0.00000 -0.00974 1.13991 D1984 2.42862 0.00368 -0.01170 0.00000 -0.01178 2.41684 D1985 2.95745 0.00463 -0.00628 0.00000 -0.00647 2.95097 D1986 0.52126 -0.00028 -0.00156 0.00000 -0.00151 0.51975 D1987 -0.06399 -0.00009 -0.00162 0.00000 -0.00162 -0.06561 D1988 0.94778 0.00031 0.00026 0.00000 0.00028 0.94806 D1989 2.22676 0.00008 -0.00186 0.00000 -0.00176 2.22500 D1990 2.75558 0.00104 0.00356 0.00000 0.00355 2.75913 D1991 2.84113 0.01024 -0.02551 0.00000 -0.02583 2.81529 D1992 -2.20407 0.00954 -0.02521 0.00000 -0.02629 -2.23036 D1993 3.05934 0.00077 -0.00233 0.00000 -0.00237 3.05697 D1994 1.85656 0.00136 -0.00627 0.00000 -0.00624 1.85032 D1995 -2.00103 0.00040 0.00373 0.00000 0.00369 -1.99734 D1996 0.72350 -0.00064 0.00501 0.00000 0.00507 0.72857 D1997 -2.99777 0.00232 0.00734 0.00000 0.00725 -2.99052 D1998 2.68140 -0.00134 0.00727 0.00000 0.00731 2.68871 D1999 1.39789 -0.00015 0.00581 0.00000 0.00587 1.40376 D2000 1.68560 -0.00062 0.00533 0.00000 0.00542 1.69102 D2001 -0.04095 -0.00041 0.00026 0.00000 0.00030 -0.04065 D2002 2.52097 0.00255 0.00258 0.00000 0.00248 2.52345 D2003 1.91696 -0.00110 0.00251 0.00000 0.00253 1.91949 D2004 0.63344 0.00008 0.00105 0.00000 0.00109 0.63454 D2005 0.92116 -0.00038 0.00057 0.00000 0.00064 0.92180 D2006 -2.64060 0.00107 -0.00625 0.00000 -0.00618 -2.64678 D2007 -0.07868 0.00402 -0.00392 0.00000 -0.00400 -0.08268 D2008 -0.68269 0.00037 -0.00399 0.00000 -0.00394 -0.68663 D2009 -1.96621 0.00156 -0.00546 0.00000 -0.00538 -1.97159 D2010 -1.67850 0.00109 -0.00593 0.00000 -0.00583 -1.68433 D2011 -1.89615 0.00086 -0.00076 0.00000 -0.00075 -1.89690 D2012 0.66576 0.00382 0.00156 0.00000 0.00143 0.66719 D2013 0.06175 0.00017 0.00149 0.00000 0.00149 0.06324 D2014 -1.22176 0.00135 0.00003 0.00000 0.00005 -1.22172 D2015 -0.93405 0.00089 -0.00045 0.00000 -0.00040 -0.93445 D2016 -0.81816 0.00048 -0.00333 0.00000 -0.00328 -0.82143 D2017 1.74376 0.00344 -0.00101 0.00000 -0.00110 1.74266 D2018 1.13975 -0.00021 -0.00108 0.00000 -0.00104 1.13871 D2019 -0.14377 0.00097 -0.00254 0.00000 -0.00248 -0.14625 D2020 0.14395 0.00051 -0.00302 0.00000 -0.00293 0.14101 D2021 -1.07053 0.00020 0.00044 0.00000 0.00045 -1.07008 D2022 1.49138 0.00316 0.00276 0.00000 0.00263 1.49401 D2023 0.88737 -0.00049 0.00269 0.00000 0.00269 0.89006 D2024 -0.39614 0.00069 0.00123 0.00000 0.00125 -0.39489 D2025 -0.10843 0.00023 0.00075 0.00000 0.00080 -0.10763 D2026 -0.64276 -0.00021 -0.00030 0.00000 -0.00026 -0.64301 D2027 0.32447 -0.00015 0.00028 0.00000 0.00032 0.32479 D2028 -3.09761 -0.00062 0.00169 0.00000 0.00172 -3.09589 D2029 -2.53254 0.00054 -0.00031 0.00000 -0.00026 -2.53280 D2030 -1.24768 -0.00102 0.00099 0.00000 0.00104 -1.24664 D2031 -1.52540 -0.00077 0.00145 0.00000 0.00146 -1.52394 D2032 0.88612 0.00057 0.00043 0.00000 0.00048 0.88660 D2033 2.77895 -0.00103 -0.00042 0.00000 -0.00037 2.77859 D2034 1.51439 -0.00013 -0.00042 0.00000 -0.00037 1.51402 D2035 0.06818 -0.00036 0.00209 0.00000 0.00213 0.07031 D2036 1.03541 -0.00030 0.00267 0.00000 0.00271 1.03811 D2037 -2.38668 -0.00077 0.00408 0.00000 0.00411 -2.38257 D2038 -1.82161 0.00039 0.00207 0.00000 0.00213 -1.81948 D2039 -0.53675 -0.00117 0.00338 0.00000 0.00343 -0.53331 D2040 -0.81447 -0.00092 0.00384 0.00000 0.00385 -0.81062 D2041 1.59705 0.00042 0.00281 0.00000 0.00287 1.59992 D2042 -2.79330 -0.00118 0.00196 0.00000 0.00202 -2.79128 D2043 2.22533 -0.00028 0.00196 0.00000 0.00201 2.22734 D2044 2.50575 0.00048 0.00000 0.00000 -0.00006 2.50569 D2045 -2.81020 0.00054 0.00058 0.00000 0.00051 -2.80969 D2046 0.05090 0.00008 0.00199 0.00000 0.00192 0.05282 D2047 0.61597 0.00123 -0.00002 0.00000 -0.00007 0.61590 D2048 1.90083 -0.00033 0.00129 0.00000 0.00124 1.90207 D2049 1.62311 -0.00008 0.00175 0.00000 0.00166 1.62477 D2050 -2.24856 0.00127 0.00072 0.00000 0.00068 -2.24788 D2051 -0.35572 -0.00033 -0.00013 0.00000 -0.00017 -0.35589 D2052 -1.62028 0.00057 -0.00013 0.00000 -0.00018 -1.62046 D2053 1.82316 -0.00055 -0.00310 0.00000 -0.00318 1.81998 D2054 2.79039 -0.00049 -0.00252 0.00000 -0.00260 2.78779 D2055 -0.63169 -0.00096 -0.00111 0.00000 -0.00120 -0.63289 D2056 -0.06662 0.00020 -0.00311 0.00000 -0.00318 -0.06981 D2057 1.21824 -0.00136 -0.00180 0.00000 -0.00188 1.21636 D2058 0.94052 -0.00111 -0.00135 0.00000 -0.00146 0.93906 D2059 -2.93115 0.00024 -0.00237 0.00000 -0.00244 -2.93359 D2060 -1.03831 -0.00137 -0.00322 0.00000 -0.00329 -1.04160 D2061 -2.30287 -0.00047 -0.00322 0.00000 -0.00329 -2.30617 D2062 0.75415 -0.00051 -0.00097 0.00000 -0.00106 0.75309 D2063 1.72138 -0.00045 -0.00039 0.00000 -0.00049 1.72090 D2064 -1.70070 -0.00092 0.00102 0.00000 0.00092 -1.69978 D2065 -1.13563 0.00024 -0.00098 0.00000 -0.00107 -1.13670 D2066 0.14923 -0.00132 0.00032 0.00000 0.00024 0.14947 D2067 -0.12849 -0.00107 0.00078 0.00000 0.00066 -0.12783 D2068 2.28303 0.00027 -0.00024 0.00000 -0.00032 2.28270 D2069 -2.10732 -0.00133 -0.00109 0.00000 -0.00117 -2.10849 D2070 2.91130 -0.00043 -0.00109 0.00000 -0.00118 2.91013 D2071 -0.64475 0.00030 -0.00113 0.00000 -0.00109 -0.64583 D2072 -2.56549 0.00029 -0.00053 0.00000 -0.00049 -2.56599 D2073 3.07675 -0.00068 -0.00307 0.00000 -0.00302 3.07373 D2074 -1.34878 -0.00038 -0.00409 0.00000 -0.00402 -1.35279 D2075 0.06751 0.00015 0.00144 0.00000 0.00150 0.06901 D2076 -1.85324 0.00014 0.00204 0.00000 0.00209 -1.85115 D2077 -2.49419 -0.00083 -0.00050 0.00000 -0.00043 -2.49462 D2078 -0.63653 -0.00052 -0.00152 0.00000 -0.00143 -0.63796 D2079 2.50998 0.00091 -0.00030 0.00000 -0.00034 2.50964 D2080 0.58923 0.00090 0.00030 0.00000 0.00025 0.58948 D2081 -0.05172 -0.00007 -0.00224 0.00000 -0.00227 -0.05399 D2082 1.80594 0.00024 -0.00326 0.00000 -0.00327 1.80267 D2083 1.82530 -0.00008 -0.00368 0.00000 -0.00374 1.82156 D2084 -0.09545 -0.00009 -0.00308 0.00000 -0.00315 -0.09860 D2085 -0.73639 -0.00106 -0.00562 0.00000 -0.00567 -0.74207 D2086 1.12127 -0.00075 -0.00664 0.00000 -0.00667 1.11460 D2087 0.76307 -0.00035 -0.00075 0.00000 -0.00079 0.76228 D2088 -1.15768 -0.00036 -0.00015 0.00000 -0.00020 -1.15788 D2089 -1.79863 -0.00132 -0.00269 0.00000 -0.00272 -1.80135 D2090 0.05904 -0.00102 -0.00371 0.00000 -0.00372 0.05532 D2091 -0.45493 0.00026 -0.00506 0.00000 -0.00510 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0.00288 2.22617 D2868 1.70205 -0.00059 -0.00704 0.00000 -0.00710 1.69496 D2869 0.09366 -0.00115 -0.00075 0.00000 -0.00079 0.09287 D2870 0.53620 -0.00024 -0.00540 0.00000 -0.00543 0.53076 D2871 1.72248 0.00102 -0.01375 0.00000 -0.01333 1.70915 D2872 0.43800 -0.00021 0.00283 0.00000 0.00280 0.44080 D2873 -0.29050 0.00143 -0.00534 0.00000 -0.00534 -0.29584 D2874 1.52576 -0.00055 0.00110 0.00000 0.00109 1.52686 D2875 0.79726 0.00109 -0.00707 0.00000 -0.00705 0.79021 D2876 -0.02026 -0.00003 0.00089 0.00000 0.00090 -0.01937 D2877 -0.74877 0.00162 -0.00728 0.00000 -0.00725 -0.75601 D2878 -0.25721 0.00098 0.00096 0.00000 0.00098 -0.25624 D2879 -0.98571 0.00263 -0.00721 0.00000 -0.00717 -0.99288 D2880 -0.97610 -0.00031 0.00324 0.00000 0.00326 -0.97284 D2881 -1.70460 0.00134 -0.00492 0.00000 -0.00488 -1.70948 D2882 1.67392 0.00030 0.00714 0.00000 0.00712 1.68105 D2883 0.94542 0.00194 -0.00103 0.00000 -0.00102 0.94440 D2884 -1.72723 0.00019 0.01126 0.00000 0.01101 -1.71622 D2885 0.01078 0.00004 0.00086 0.00000 0.00085 0.01163 D2886 0.83177 -0.00021 0.00030 0.00000 0.00028 0.83205 D2887 1.82353 -0.00081 0.00013 0.00000 0.00009 1.82362 D2888 0.66408 -0.00038 0.00334 0.00000 0.00330 0.66738 D2889 2.65883 -0.00221 0.00617 0.00000 0.00609 2.66492 D2890 -0.63087 0.00029 -0.00007 0.00000 -0.00006 -0.63093 D2891 0.19013 0.00003 -0.00063 0.00000 -0.00063 0.18949 D2892 1.18189 -0.00057 -0.00081 0.00000 -0.00082 1.18106 D2893 0.02244 -0.00013 0.00241 0.00000 0.00239 0.02482 D2894 2.01718 -0.00197 0.00524 0.00000 0.00518 2.02236 D2895 -1.88708 0.00012 0.00102 0.00000 0.00104 -1.88603 D2896 -1.06608 -0.00013 0.00047 0.00000 0.00047 -1.06561 D2897 -0.07432 -0.00073 0.00029 0.00000 0.00028 -0.07404 D2898 -1.23377 -0.00029 0.00351 0.00000 0.00349 -1.23028 D2899 0.76097 -0.00213 0.00634 0.00000 0.00628 0.76725 D2900 -0.94122 -0.00028 0.00224 0.00000 0.00222 -0.93900 D2901 -0.12023 -0.00053 0.00168 0.00000 0.00164 -0.11858 D2902 0.87153 -0.00113 0.00151 0.00000 0.00145 0.87299 D2903 -0.28791 -0.00069 0.00472 0.00000 0.00466 -0.28325 D2904 1.70683 -0.00253 0.00755 0.00000 0.00745 1.71428 D2905 -2.64467 0.00109 -0.00512 0.00000 -0.00507 -2.64974 D2906 -1.82367 0.00083 -0.00568 0.00000 -0.00565 -1.82932 D2907 -0.83191 0.00024 -0.00585 0.00000 -0.00584 -0.83774 D2908 -1.99136 0.00067 -0.00264 0.00000 -0.00263 -1.99398 D2909 0.00339 -0.00117 0.00019 0.00000 0.00017 0.00355 D2910 -0.43225 0.00085 0.00015 0.00000 0.00018 -0.43207 D2911 -1.54655 0.00129 -0.00005 0.00000 -0.00001 -1.54656 D2912 0.87389 0.00075 -0.00160 0.00000 -0.00160 0.87230 D2913 0.23610 0.00022 0.00086 0.00000 0.00084 0.23695 D2914 -0.02090 0.00066 -0.00052 0.00000 -0.00050 -0.02140 D2915 -1.72356 0.00129 -0.00920 0.00000 -0.00917 -1.73274 D2916 0.31443 -0.00037 0.00656 0.00000 0.00654 0.32098 D2917 -0.79986 0.00007 0.00636 0.00000 0.00635 -0.79351 D2918 1.62058 -0.00047 0.00481 0.00000 0.00477 1.62535 D2919 0.98279 -0.00101 0.00727 0.00000 0.00720 0.99000 D2920 0.72579 -0.00056 0.00589 0.00000 0.00586 0.73165 D2921 -0.97688 0.00007 -0.00279 0.00000 -0.00281 -0.97969 D2922 1.55063 0.00064 -0.01135 0.00000 -0.01099 1.53964 Item Value Threshold Converged? Maximum Force 0.028760 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.183337 0.001800 NO RMS Displacement 0.015034 0.001200 NO Predicted change in Energy=-1.292013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.673626 0.347681 4.143486 2 34 0 -1.946151 0.439659 4.513341 3 48 0 -1.501844 -2.248050 4.381139 4 48 0 -1.279957 1.346273 1.969304 5 34 0 -6.015192 -2.433920 4.972262 6 34 0 -6.092190 1.554382 2.096738 7 48 0 -4.753960 -3.449547 2.321876 8 48 0 -4.805726 0.012833 -0.068600 9 34 0 -2.180201 -3.972983 2.451054 10 34 0 -2.071795 -0.017716 -0.059310 11 48 0 -1.276816 -2.466540 0.138782 12 34 0 -6.258706 -2.545592 -0.000593 13 48 0 -4.669688 -3.713248 -1.846147 14 34 0 -6.116589 1.241196 -2.357153 15 34 0 -2.072095 -4.257647 -2.024793 16 48 0 -1.230880 0.990321 -2.240406 17 48 0 -1.193722 -2.643854 -4.025214 18 34 0 -1.909831 -0.136163 -4.667337 19 34 0 -5.871248 -3.127183 -4.686159 20 48 0 -4.703533 -0.275674 -4.196353 21 48 0 -4.554695 3.462211 -2.397391 22 34 0 -1.910299 3.772526 -2.835059 23 48 0 -1.164326 4.825976 -0.419360 24 34 0 -5.721185 5.617539 -0.435506 25 48 0 -4.499165 3.799972 1.719853 26 34 0 -1.944973 4.256925 2.068926 27 48 0 1.609814 0.371609 4.209061 28 34 0 4.435050 0.411947 4.756367 29 48 0 4.810504 -2.240680 4.596222 30 48 0 5.035157 1.285756 2.138783 31 34 0 1.215353 -1.997012 3.992417 32 34 0 1.392638 1.459197 2.054542 33 48 0 1.808764 -3.459365 2.320158 34 48 0 2.064104 -0.024859 0.030394 35 34 0 5.241116 -3.935511 2.400367 36 34 0 4.783599 -0.184857 -0.032253 37 48 0 5.541053 -2.478528 0.415416 38 34 0 1.225749 -2.484364 0.068160 39 48 0 2.090708 -3.774184 -1.790550 40 34 0 1.347233 0.951578 -2.238839 41 34 0 5.032762 -4.224440 -1.802591 42 48 0 5.458450 0.947599 -2.021485 43 48 0 5.597859 -2.514264 -3.692258 44 34 0 5.155664 -0.064289 -4.359227 45 34 0 1.505709 -2.982274 -4.382935 46 48 0 2.128382 -0.216683 -4.177002 47 48 0 2.130015 3.349194 -2.432780 48 34 0 4.800788 3.691846 -2.600952 49 48 0 5.357939 4.657623 -0.193885 50 34 0 1.607283 5.241521 -0.300127 51 48 0 2.085640 3.784568 1.933173 52 34 0 4.729224 4.182849 2.256354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0062359 0.0043890 0.0043743 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8936.0656119035 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31337 LenP2D= 64863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.39095307 A.U. after 21 cycles Convg = 0.2955D-08 -V/T = 2.3050 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31337 LenP2D= 64863. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.019408751 0.003329061 -0.019183476 2 34 0.001449752 -0.001648212 0.005891264 3 48 -0.004805342 0.005701835 -0.010107345 4 48 -0.023367117 -0.024630977 -0.018390079 5 34 -0.014249853 0.023772953 0.024328655 6 34 -0.000108068 -0.001676151 0.020872306 7 48 -0.015385711 -0.011506848 -0.031481232 8 48 0.000661253 -0.001516478 -0.034529458 9 34 -0.001082133 0.004436852 0.015706381 10 34 0.002312931 -0.005688284 -0.015301022 11 48 0.037410704 0.001700071 -0.043720758 12 34 0.001407092 -0.009878282 0.022167995 13 48 -0.009435645 0.018246626 -0.017350208 14 34 0.002671081 0.004097772 0.016351385 15 34 -0.006031670 -0.007343286 0.010737666 16 48 -0.023362105 0.032931669 -0.029260755 17 48 0.001260230 -0.002236051 -0.005216986 18 34 0.000901903 -0.002700250 -0.004196520 19 34 -0.016655077 -0.020826416 0.017817229 20 48 0.020028690 -0.000558257 -0.008221989 21 48 -0.011364201 -0.017684851 -0.014052734 22 34 0.006302429 -0.007045425 0.008665273 23 48 0.000407174 0.005923344 0.000975022 24 34 0.024841434 0.001302072 0.019326078 25 48 -0.005824867 0.017049044 -0.026915253 26 34 0.012010332 -0.003269475 0.014104412 27 48 -0.018842473 -0.053283464 0.020613564 28 34 -0.002145779 0.005571615 0.000809728 29 48 0.000718409 0.014769479 -0.000412187 30 48 -0.017468491 -0.029796162 -0.000582050 31 34 0.013872932 -0.070206400 -0.022760629 32 34 0.007238957 0.028946147 -0.010662090 33 48 0.059524412 0.036425987 0.039868681 34 48 0.001507582 -0.004115663 0.006293566 35 34 0.011397093 -0.035781486 -0.015744461 36 34 -0.007242546 -0.037187112 -0.012978494 37 48 0.036521957 0.019798105 0.013061808 38 34 -0.011250515 -0.012073094 0.011584024 39 48 0.019618384 0.055966652 0.029066149 40 34 -0.014170168 -0.026632923 -0.004939490 41 34 -0.003124949 -0.005126056 -0.005370680 42 48 -0.050539473 0.043596122 0.012322109 43 48 0.007853944 -0.002214292 -0.006265471 44 34 0.000093263 0.020730929 -0.007968561 45 34 -0.007287190 -0.004169090 0.006491786 46 48 0.044185572 0.051865417 0.025973180 47 48 -0.040764616 -0.016982464 0.003588687 48 34 0.007542796 0.000868266 0.014195669 49 48 -0.001985624 0.009953263 -0.009989041 50 34 0.006176377 0.009901440 -0.004615523 51 48 -0.054941316 0.010580358 0.006245171 52 34 0.014109497 -0.011687630 0.013158702 ------------------------------------------------------------------- Cartesian Forces: Max 0.070206400 RMS 0.020536480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024536593 RMS 0.001838240 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.01105 0.01409 0.01448 0.01640 Eigenvalues --- 0.01684 0.01746 0.01776 0.01831 0.01889 Eigenvalues --- 0.01943 0.01980 0.02031 0.02072 0.02137 Eigenvalues --- 0.02234 0.02237 0.02257 0.02282 0.02334 Eigenvalues --- 0.02387 0.02436 0.02462 0.02483 0.02537 Eigenvalues --- 0.02556 0.02559 0.02617 0.02662 0.02692 Eigenvalues --- 0.02771 0.02843 0.02888 0.02932 0.02988 Eigenvalues --- 0.03010 0.03100 0.03111 0.03205 0.03256 Eigenvalues --- 0.03264 0.03353 0.03438 0.03584 0.03680 Eigenvalues --- 0.03741 0.03754 0.03870 0.03941 0.03990 Eigenvalues --- 0.04134 0.04220 0.04270 0.04299 0.04324 Eigenvalues --- 0.04475 0.04578 0.04641 0.04804 0.04886 Eigenvalues --- 0.04985 0.05314 0.05373 0.05482 0.05607 Eigenvalues --- 0.05692 0.05949 0.06026 0.06303 0.06403 Eigenvalues --- 0.06569 0.06661 0.07046 0.07074 0.07707 Eigenvalues --- 0.09100 0.09971 0.10826 0.12738 0.13372 Eigenvalues --- 0.13776 0.14271 0.14594 0.14808 0.15142 Eigenvalues --- 0.15568 0.16318 0.16579 0.16839 0.17060 Eigenvalues --- 0.17412 0.17485 0.17959 0.18194 0.18513 Eigenvalues --- 0.18643 0.18896 0.19063 0.19199 0.19318 Eigenvalues --- 0.19470 0.19694 0.19812 0.20093 0.20174 Eigenvalues --- 0.20408 0.20648 0.20832 0.20977 0.21209 Eigenvalues --- 0.21514 0.21617 0.21844 0.22232 0.22440 Eigenvalues --- 0.22579 0.22923 0.23246 0.23682 0.23975 Eigenvalues --- 0.24234 0.24347 0.24824 0.25079 0.25254 Eigenvalues --- 0.25385 0.25525 0.26334 0.26556 0.27128 Eigenvalues --- 0.27359 0.27706 0.28117 0.28176 0.28372 Eigenvalues --- 0.28788 0.29492 0.29526 0.29609 0.30215 Eigenvalues --- 0.30333 0.30571 0.30680 0.31162 0.31790 Eigenvalues --- 0.32140 0.32357 0.33688 0.36333 0.59477 RFO step: Lambda=-5.89128142D-02 EMin= 2.82149316D-03 Quartic linear search produced a step of 0.18989. Iteration 1 RMS(Cart)= 0.00556903 RMS(Int)= 0.00009757 Iteration 2 RMS(Cart)= 0.00002648 RMS(Int)= 0.00007401 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20426 0.00346 0.01358 0.00053 0.01419 5.21845 R2 7.75813 0.00078 0.01444 -0.01598 -0.00150 7.75662 R3 7.84663 -0.00064 0.01528 -0.01806 -0.00286 7.84377 R4 6.04239 -0.01727 0.02246 -0.05854 -0.03594 6.00645 R5 5.22933 -0.00505 0.01447 -0.02708 -0.01244 5.21689 R6 7.96014 -0.00438 0.01510 -0.01819 -0.00346 7.95667 R7 7.98870 -0.00161 0.01532 -0.00633 0.00888 7.99758 R8 7.97785 0.00031 0.01591 0.00199 0.01783 7.99568 R9 5.15402 0.00229 0.01380 -0.00473 0.00901 5.16303 R10 5.25666 0.00230 0.01435 -0.00516 0.00924 5.26590 R11 6.74558 0.00240 0.00892 0.01083 0.01966 6.76524 R12 8.19046 0.00482 0.01798 0.01308 0.03100 8.22146 R13 7.62017 0.00180 0.01352 -0.01312 0.00044 7.62061 R14 5.05684 0.00391 0.01212 -0.00193 0.01033 5.06717 R15 8.03877 0.00579 0.01646 0.01751 0.03400 8.07277 R16 7.69345 0.00609 0.01652 0.03160 0.04790 7.74135 R17 5.20868 -0.00577 0.01481 -0.01658 -0.00039 5.20830 R18 7.71672 0.01103 0.01310 0.04895 0.06185 7.77857 R19 8.09768 0.00190 0.01730 0.00815 0.02538 8.12306 R20 4.85581 0.00261 0.00925 0.01369 0.02289 4.87870 R21 7.99253 0.00612 0.01574 0.02927 0.04488 8.03741 R22 7.98413 0.00479 0.01516 0.02591 0.04101 8.02514 R23 7.97890 0.00203 0.01522 0.00897 0.02417 8.00307 R24 7.66357 -0.00075 0.01382 -0.01098 0.00284 7.66641 R25 5.64521 -0.00722 0.01865 -0.03169 -0.01296 5.63225 R26 7.15038 0.00820 0.01214 0.04200 0.05410 7.20448 R27 5.05755 0.00138 0.01166 0.00422 0.01576 5.07330 R28 7.75067 0.00487 0.01468 0.02379 0.03835 7.78902 R29 7.85404 0.00740 0.01429 0.03948 0.05371 7.90775 R30 5.86934 -0.01655 0.02063 -0.05762 -0.03683 5.83251 R31 5.58031 -0.00708 0.01726 -0.02928 -0.01186 5.56845 R32 5.25142 -0.00509 0.01482 -0.02707 -0.01212 5.23930 R33 7.95149 -0.00291 0.01678 -0.01001 0.00656 7.95805 R34 4.96926 0.00629 0.01191 0.01021 0.02222 4.99149 R35 7.97785 0.00014 0.01553 -0.01323 0.00222 7.98007 R36 5.50143 -0.00809 0.01906 -0.03242 -0.01320 5.48822 R37 7.89378 0.00190 0.01582 0.01144 0.02721 7.92099 R38 5.16673 -0.00343 0.01239 -0.01073 0.00162 5.16835 R39 8.15948 0.00165 0.01723 0.00657 0.02373 8.18321 R40 5.56148 -0.00779 0.01736 -0.03073 -0.01326 5.54823 R41 7.80570 -0.00163 0.01400 -0.00496 0.00896 7.81467 R42 5.49800 -0.00529 0.01672 -0.02448 -0.00764 5.49036 R43 8.11741 0.00151 0.01745 0.00483 0.02219 8.13960 R44 7.82174 -0.00124 0.01419 -0.00452 0.00958 7.83132 R45 7.87916 -0.00129 0.01398 -0.00562 0.00824 7.88739 R46 7.93572 -0.00150 0.01446 -0.00389 0.01045 7.94617 R47 5.48739 -0.00229 0.01703 -0.01929 -0.00218 5.48522 R48 4.87973 0.00364 0.00962 0.01497 0.02454 4.90427 R49 4.81063 0.00591 0.00884 0.02412 0.03291 4.84354 R50 7.79287 -0.00232 0.01441 -0.01926 -0.00484 7.78802 R51 5.51644 -0.00558 0.01658 -0.02951 -0.01284 5.50361 R52 7.93067 0.00568 0.01533 0.02819 0.04344 7.97411 R53 7.87751 0.00328 0.01455 0.01134 0.02589 7.90340 R54 7.38322 0.00835 0.01237 0.04005 0.05231 7.43553 R55 7.82249 0.00599 0.01531 0.02866 0.04386 7.86635 R56 4.73117 0.00769 0.00829 0.03780 0.04610 4.77727 R57 7.73922 0.01174 0.01333 0.05779 0.07107 7.81030 R58 5.10382 -0.00217 0.01362 -0.01784 -0.00409 5.09974 R59 5.02673 0.00324 0.01122 0.00430 0.01558 5.04231 R60 8.01170 0.00223 0.01439 0.00046 0.01483 8.02653 R61 5.93172 -0.01401 0.02080 -0.04853 -0.02760 5.90412 R62 7.86942 -0.00482 0.01347 -0.02166 -0.00833 7.86108 R63 5.23706 -0.00439 0.01521 -0.02449 -0.00917 5.22789 R64 5.13159 -0.00287 0.01372 -0.01866 -0.00481 5.12677 R65 5.13281 0.00251 0.01337 -0.00519 0.00826 5.14107 R66 7.65144 0.00292 0.01453 0.01076 0.02530 7.67674 R67 5.21644 -0.00097 0.01277 -0.01310 -0.00029 5.21616 R68 7.90253 -0.00280 0.01628 -0.02220 -0.00594 7.89660 R69 7.83328 -0.00270 0.01470 -0.02136 -0.00668 7.82660 R70 5.52753 -0.00569 0.01679 -0.02758 -0.01070 5.51684 R71 8.02475 0.00054 0.01616 0.00365 0.01979 8.04454 R72 7.80163 0.00559 0.01466 0.02804 0.04265 7.84428 R73 4.87248 0.00312 0.00993 0.01630 0.02628 4.89876 R74 7.67422 0.01201 0.01222 0.05638 0.06859 7.74281 R75 7.76788 0.00685 0.01450 0.03829 0.05272 7.82060 R76 5.07547 0.00181 0.01280 -0.00405 0.00882 5.08429 R77 8.00770 0.00050 0.01579 -0.00312 0.01266 8.02036 R78 7.80501 0.00270 0.01482 0.00201 0.01683 7.82184 R79 5.18537 0.00528 0.01344 0.00472 0.01818 5.20355 R80 7.78021 0.00226 0.01508 -0.00249 0.01259 7.79279 R81 5.36032 -0.00201 0.01734 -0.01727 0.00014 5.36046 R82 5.89600 -0.01714 0.02053 -0.05688 -0.03623 5.85977 R83 7.84412 0.00106 0.01500 0.00663 0.02160 7.86572 R84 5.09900 0.00139 0.01286 -0.00434 0.00858 5.10758 R85 7.85250 -0.00015 0.01459 -0.00666 0.00789 7.86040 R86 5.93239 -0.01579 0.02075 -0.05306 -0.03214 5.90025 R87 7.80730 -0.00431 0.01300 -0.01846 -0.00563 7.80167 R88 5.17586 -0.00116 0.01371 -0.01510 -0.00131 5.17455 R89 7.73405 0.00223 0.01372 0.00158 0.01525 7.74930 R90 5.04412 0.00301 0.01261 -0.00004 0.01268 5.05680 R91 7.81155 -0.00013 0.01613 -0.00591 0.01017 7.82172 R92 5.30091 -0.00028 0.01485 -0.01262 0.00226 5.30317 R93 7.83296 0.00127 0.01496 -0.00471 0.01018 7.84314 R94 5.80686 -0.01521 0.01923 -0.05328 -0.03389 5.77297 R95 4.94753 0.00523 0.01057 0.01237 0.02301 4.97054 R96 5.43871 -0.00035 0.01639 -0.01271 0.00368 5.44239 R97 7.84142 0.00076 0.01652 -0.01064 0.00545 7.84687 R98 7.75817 0.00544 0.01422 0.01558 0.02977 7.78794 R99 4.55612 0.01036 -0.00259 0.04970 0.04879 4.60492 R100 4.57921 0.00773 0.00784 0.03830 0.04615 4.62536 R101 8.08041 0.01528 0.01593 0.06100 0.07662 8.15703 R102 7.97832 0.00964 0.01564 0.04443 0.06008 8.03840 R103 7.80399 0.01149 0.01339 0.06743 0.08099 7.88498 R104 5.07174 0.00457 0.01433 -0.00262 0.01153 5.08326 R105 5.33673 0.00220 0.01571 -0.01386 0.00192 5.33866 R106 8.13356 0.00616 0.01874 0.01130 0.02995 8.16351 R107 6.90437 0.00110 0.01180 -0.00411 0.00847 6.91285 R108 7.48200 0.00243 0.01432 0.00896 0.02304 7.50504 R109 5.30460 -0.00377 0.01652 -0.01841 -0.00157 5.30303 R110 8.03287 0.00752 0.01664 0.02197 0.03878 8.07166 R111 6.89300 0.00404 0.01043 0.01502 0.02530 6.91830 R112 7.31648 0.00286 0.01422 0.01092 0.02494 7.34142 R113 4.97805 -0.00464 0.01319 -0.01085 0.00220 4.98025 R114 7.88171 0.01084 0.01520 0.05574 0.07086 7.95258 R115 7.92815 0.01059 0.01628 0.06099 0.07734 8.00549 R116 7.77204 0.00463 0.01309 0.02775 0.04071 7.81275 R117 7.31546 0.00448 0.01451 0.02031 0.03475 7.35021 R118 5.50963 -0.00349 0.01735 -0.02505 -0.00757 5.50207 R119 4.34516 0.02454 0.00780 0.10680 0.11510 4.46026 R120 4.90982 0.00144 0.01021 0.00831 0.01856 4.92838 R121 4.59104 0.00854 0.00688 0.04742 0.05431 4.64535 R122 7.81535 0.01043 0.01441 0.04547 0.05971 7.87505 R123 6.55007 -0.00710 0.03043 -0.02731 0.00327 6.55334 R124 8.13242 0.00204 0.01716 0.00219 0.01912 8.15155 R125 4.76647 0.00391 0.00981 0.01520 0.02496 4.79143 R126 7.80906 0.00968 0.01441 0.05728 0.07178 7.88084 R127 5.14935 -0.00298 0.01267 -0.00003 0.01268 5.16202 R128 8.07466 0.00538 0.01723 0.02517 0.04222 8.11689 R129 4.91090 0.00148 0.01008 0.00983 0.01985 4.93075 R130 7.87678 0.00976 0.01482 0.04560 0.06034 7.93712 R131 4.86095 0.00085 0.00919 0.01173 0.02099 4.88194 R132 7.71727 0.00923 0.01372 0.03777 0.05153 7.76880 R133 7.96001 0.01160 0.01321 0.05546 0.06869 8.02871 R134 7.89530 0.00734 0.01436 0.03871 0.05303 7.94833 R135 8.04694 0.00701 0.01627 0.03498 0.05112 8.09806 R136 4.68743 0.02076 0.01003 0.05699 0.06724 4.75467 R137 4.64237 0.00937 0.00792 0.04488 0.05290 4.69527 R138 4.50965 0.01699 0.00623 0.07115 0.07755 4.58720 R139 8.11700 0.00100 0.01861 0.00648 0.02491 8.14192 R140 5.41996 -0.00043 0.01609 -0.01425 0.00195 5.42191 R141 7.94667 0.01478 0.01636 0.08126 0.09769 8.04435 R142 7.76342 0.00490 0.01418 0.02796 0.04210 7.80551 R143 4.57712 0.00959 0.00668 0.04861 0.05534 4.63246 R144 5.62445 -0.00502 0.01766 -0.02551 -0.00771 5.61675 R145 7.90619 -0.00429 0.01446 -0.04438 -0.03007 7.87612 R146 5.24030 0.00032 0.01271 -0.01596 -0.00320 5.23711 R147 8.09553 0.00402 0.01593 0.00176 0.01741 8.11294 R148 4.52411 0.01559 0.00531 0.07552 0.08095 4.60506 R149 4.78027 0.00357 0.00880 0.01805 0.02669 4.80696 R150 4.93319 0.00232 0.01170 -0.00381 0.00803 4.94123 R151 7.26880 0.00742 0.01055 0.03110 0.04167 7.31047 R152 4.84767 0.01212 0.00965 0.03504 0.04478 4.89245 R153 7.81240 0.00435 0.01413 0.01385 0.02797 7.84037 R154 7.79504 0.00367 0.01437 0.01105 0.02537 7.82042 R155 5.44398 -0.00355 0.01614 -0.02260 -0.00636 5.43762 R156 7.81774 0.00411 0.01480 0.02949 0.04429 7.86203 R157 4.87050 0.00408 0.01190 0.00809 0.02014 4.89063 R158 7.91683 -0.00336 0.01521 -0.03614 -0.02104 7.89579 R159 5.73832 -0.00328 0.02098 -0.02100 0.00009 5.73841 R160 5.37115 -0.00222 0.01511 -0.02558 -0.01041 5.36074 R161 7.50147 0.01369 0.01216 0.08440 0.09665 7.59812 R162 5.09831 0.00699 0.01064 0.01511 0.02587 5.12418 R163 7.82450 -0.00127 0.01214 -0.03755 -0.02566 7.79884 R164 5.47772 -0.00364 0.01690 -0.02719 -0.01030 5.46742 R165 8.29180 0.00202 0.01674 -0.00494 0.01150 8.30330 R166 5.01298 0.00140 0.01222 -0.00454 0.00809 5.02107 R167 7.55761 -0.00180 0.01116 -0.04022 -0.02943 7.52818 R168 4.86375 0.00446 0.01082 0.00709 0.01848 4.88222 R169 5.11944 0.00196 0.01144 -0.00585 0.00561 5.12505 R170 5.08881 0.00429 0.01142 0.01157 0.02319 5.11200 A1 1.99300 -0.00101 0.00044 -0.00736 -0.00694 1.98606 A2 2.20491 -0.00091 0.00232 -0.00509 -0.00280 2.20211 A3 1.67807 0.00096 0.00109 0.00133 0.00241 1.68048 A4 1.73899 0.00110 0.00146 0.00379 0.00524 1.74423 A5 1.57966 0.00041 0.00005 0.00239 0.00246 1.58211 A6 1.32752 -0.00170 0.00038 -0.00998 -0.00960 1.31792 A7 2.36681 -0.00054 0.00194 -0.00179 0.00016 2.36697 A8 1.60254 0.00082 0.00042 0.00409 0.00453 1.60707 A9 2.11571 0.00063 0.00017 0.00412 0.00430 2.12001 A10 2.32931 -0.00149 0.00135 -0.00549 -0.00417 2.32515 A11 1.49755 -0.00150 0.00183 -0.00709 -0.00528 1.49227 A12 1.57674 0.00064 0.00019 0.00309 0.00329 1.58003 A13 1.93475 0.00103 -0.00030 0.00861 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3.05505 D1818 -3.03214 0.00060 0.00166 -0.00272 -0.00108 -3.03322 D1819 0.62018 0.00030 -0.00022 0.00239 0.00214 0.62233 D1820 1.73856 0.00005 0.00153 -0.00169 -0.00015 1.73841 D1821 1.19573 0.00088 -0.00016 0.00301 0.00287 1.19860 D1822 -1.01875 0.00378 -0.00338 0.01264 0.00934 -1.00941 D1823 -0.03547 0.00005 -0.00036 0.00008 -0.00028 -0.03575 D1824 0.51636 -0.00084 0.00175 -0.00451 -0.00276 0.51360 D1825 -0.02647 -0.00002 0.00006 0.00020 0.00026 -0.02621 D1826 -2.24095 0.00288 -0.00317 0.00982 0.00673 -2.23422 D1827 -1.25767 -0.00085 -0.00015 -0.00274 -0.00289 -1.26056 D1828 0.02599 -0.00080 0.00063 -0.00249 -0.00185 0.02414 D1829 -0.51685 0.00002 -0.00106 0.00221 0.00117 -0.51568 D1830 -2.73132 0.00292 -0.00428 0.01183 0.00764 -2.72368 D1831 -1.74804 -0.00080 -0.00126 -0.00072 -0.00198 -1.75002 D1832 2.69897 -0.00334 0.00476 -0.01318 -0.00848 2.69049 D1833 2.15614 -0.00252 0.00307 -0.00847 -0.00546 2.15068 D1834 -0.05834 0.00038 -0.00016 0.00115 0.00100 -0.05733 D1835 0.92494 -0.00335 0.00286 -0.01141 -0.00861 0.91633 D1836 1.71136 0.00168 -0.00258 0.01076 0.00822 1.71958 D1837 0.01272 -0.00051 0.00021 -0.00195 -0.00173 0.01099 D1838 -0.75272 0.00128 -0.00132 0.00615 0.00483 -0.74789 D1839 1.57918 0.00046 -0.00010 0.00374 0.00363 1.58281 D1840 1.80118 0.00046 0.00160 0.00193 0.00352 1.80470 D1841 0.36912 -0.00075 -0.00009 0.00006 -0.00002 0.36910 D1842 -0.06733 -0.00243 0.00193 -0.01254 -0.01061 -0.07794 D1843 -0.83277 -0.00065 0.00040 -0.00444 -0.00405 -0.83682 D1844 1.49913 -0.00146 0.00162 -0.00685 -0.00525 1.49388 D1845 1.72113 -0.00146 0.00331 -0.00866 -0.00536 1.71577 D1846 0.28907 -0.00267 0.00163 -0.01053 -0.00890 0.28018 D1847 -0.96055 -0.00083 0.00005 -0.00372 -0.00367 -0.96421 D1848 -1.72598 0.00095 -0.00149 0.00438 0.00289 -1.72309 D1849 0.60592 0.00014 -0.00027 0.00197 0.00169 0.60761 D1850 0.82792 0.00014 0.00143 0.00016 0.00158 0.82950 D1851 -0.60414 -0.00107 -0.00026 -0.00171 -0.00195 -0.60610 D1852 1.77411 -0.00193 0.00144 -0.00628 -0.00487 1.76923 D1853 1.00867 -0.00014 -0.00009 0.00182 0.00168 1.01036 D1854 -2.94261 -0.00095 0.00113 -0.00059 0.00049 -2.94213 D1855 -2.72061 -0.00095 0.00282 -0.00240 0.00038 -2.72024 D1856 2.13051 -0.00217 0.00114 -0.00427 -0.00316 2.12735 D1857 0.55740 -0.00130 0.00217 -0.00573 -0.00359 0.55381 D1858 1.53016 -0.00110 0.00229 -0.00674 -0.00447 1.52569 D1859 0.00029 0.00034 0.00027 0.00147 0.00174 0.00203 D1860 2.34990 -0.00237 0.00393 -0.01091 -0.00700 2.34290 D1861 -0.98627 -0.00008 -0.00015 0.00132 0.00118 -0.98509 D1862 -0.01351 0.00012 -0.00002 0.00032 0.00030 -0.01321 D1863 -1.54337 0.00156 -0.00205 0.00853 0.00650 -1.53687 D1864 0.80623 -0.00115 0.00162 -0.00386 -0.00224 0.80399 D1865 -0.02207 0.00007 0.00014 0.00105 0.00120 -0.02087 D1866 0.95070 0.00027 0.00027 0.00005 0.00032 0.95101 D1867 -0.57917 0.00171 -0.00176 0.00825 0.00653 -0.57264 D1868 1.77044 -0.00100 0.00191 -0.00413 -0.00222 1.76822 D1869 -1.75606 0.00052 -0.00135 0.00279 0.00144 -1.75461 D1870 -0.78329 0.00072 -0.00122 0.00178 0.00056 -0.78273 D1871 -2.31316 0.00216 -0.00325 0.00999 0.00677 -2.30639 D1872 0.03645 -0.00055 0.00041 -0.00239 -0.00197 0.03448 D1873 0.95730 0.00060 0.00012 0.00308 0.00319 0.96049 D1874 0.08344 0.00216 -0.00125 0.01215 0.01089 0.09432 D1875 -0.03165 0.00050 -0.00020 0.00215 0.00195 -0.02970 D1876 -1.80143 0.00194 -0.00161 0.00660 0.00502 -1.79641 D1877 1.69548 -0.00064 0.00114 -0.00320 -0.00206 1.69342 D1878 0.82162 0.00092 -0.00023 0.00588 0.00564 0.82725 D1879 0.70653 -0.00074 0.00082 -0.00413 -0.00330 0.70323 D1880 -1.06325 0.00071 -0.00059 0.00032 -0.00023 -1.06348 D1881 0.54385 0.00057 0.00021 0.00129 0.00150 0.54535 D1882 -0.33002 0.00213 -0.00116 0.01037 0.00920 -0.32082 D1883 -0.44510 0.00047 -0.00011 0.00036 0.00026 -0.44484 D1884 -2.21488 0.00192 -0.00152 0.00481 0.00333 -2.21155 D1885 -0.88807 0.00023 -0.00166 0.00173 0.00009 -0.88798 D1886 -1.76194 0.00179 -0.00303 0.01081 0.00779 -1.75415 D1887 -1.87702 0.00013 -0.00198 0.00080 -0.00115 -1.87818 D1888 2.63638 0.00158 -0.00339 0.00525 0.00192 2.63830 D1889 -0.63905 -0.00041 0.00021 -0.00267 -0.00244 -0.64149 D1890 -1.51292 0.00115 -0.00116 0.00640 0.00526 -1.50766 D1891 -1.62800 -0.00051 -0.00011 -0.00360 -0.00369 -1.63169 D1892 2.88540 0.00093 -0.00152 0.00085 -0.00062 2.88479 D1893 1.63736 0.00051 -0.00287 0.00305 0.00017 1.63753 D1894 -0.03014 0.00039 -0.00002 0.00256 0.00253 -0.02761 D1895 0.58377 -0.00043 0.00005 -0.00030 -0.00024 0.58353 D1896 -0.52435 0.00135 0.00000 0.01113 0.01119 -0.51316 D1897 0.94745 0.00032 -0.00002 0.00073 0.00071 0.94816 D1898 -1.83399 0.00148 -0.00229 0.01058 0.00834 -1.82565 D1899 -1.54516 0.00053 0.00020 0.00224 0.00248 -1.54269 D1900 -1.57720 0.00053 0.00025 0.00271 0.00295 -1.57425 D1901 -0.96329 -0.00030 0.00032 -0.00014 0.00018 -0.96311 D1902 -2.07141 0.00149 0.00027 0.01129 0.01161 -2.05980 D1903 -0.59961 0.00045 0.00025 0.00089 0.00113 -0.59848 D1904 2.90213 0.00162 -0.00202 0.01074 0.00877 2.91090 D1905 -3.09222 0.00066 0.00047 0.00240 0.00290 -3.08933 D1906 -1.78722 0.00154 -0.00161 0.00877 0.00716 -1.78006 D1907 -1.17331 0.00072 -0.00154 0.00592 0.00439 -1.16892 D1908 -2.28143 0.00250 -0.00159 0.01734 0.01582 -2.26561 D1909 -0.80962 0.00147 -0.00160 0.00694 0.00534 -0.80429 D1910 2.69211 0.00263 -0.00387 0.01680 0.01297 2.70509 D1911 2.98094 0.00168 -0.00138 0.00846 0.00711 2.98805 D1912 -0.48135 -0.00015 -0.00007 0.00137 0.00128 -0.48007 D1913 0.13256 -0.00097 0.00000 -0.00148 -0.00149 0.13107 D1914 -0.97556 0.00081 -0.00005 0.00994 0.00994 -0.96562 D1915 0.49624 -0.00022 -0.00006 -0.00046 -0.00054 0.49571 D1916 -2.28520 0.00094 -0.00234 0.00940 0.00710 -2.27811 D1917 -1.99637 -0.00001 0.00015 0.00106 0.00123 -1.99514 D1918 0.43008 0.00022 0.00174 0.00176 0.00346 0.43354 D1919 1.04399 -0.00061 0.00181 -0.00109 0.00070 1.04468 D1920 -0.06413 0.00118 0.00176 0.01033 0.01213 -0.05201 D1921 1.40767 0.00014 0.00175 -0.00007 0.00164 1.40932 D1922 -1.37377 0.00131 -0.00053 0.00978 0.00928 -1.36449 D1923 -1.08494 0.00035 0.00196 0.00145 0.00341 -1.08153 D1924 -0.95082 -0.00023 -0.00007 -0.00151 -0.00159 -0.95241 D1925 0.37317 -0.00162 -0.00010 -0.01254 -0.01262 0.36056 D1926 -0.55460 -0.00017 0.00031 -0.00287 -0.00260 -0.55721 D1927 0.02227 -0.00033 0.00007 -0.00288 -0.00282 0.01945 D1928 1.54339 -0.00045 -0.00034 -0.00200 -0.00235 1.54103 D1929 1.87159 -0.00253 0.00240 -0.01547 -0.01323 1.85836 D1930 -0.43964 0.00047 0.00016 -0.00097 -0.00082 -0.44046 D1931 0.88436 -0.00091 0.00013 -0.01200 -0.01185 0.87251 D1932 -0.04342 0.00054 0.00054 -0.00233 -0.00183 -0.04526 D1933 0.53345 0.00037 0.00030 -0.00234 -0.00205 0.53140 D1934 2.05457 0.00025 -0.00011 -0.00146 -0.00158 2.05298 D1935 2.38277 -0.00182 0.00263 -0.01493 -0.01246 2.37031 D1936 -1.38848 0.00015 -0.00181 0.00015 -0.00165 -1.39012 D1937 -0.06448 -0.00123 -0.00184 -0.01088 -0.01267 -0.07715 D1938 -0.99226 0.00022 -0.00143 -0.00122 -0.00266 -0.99492 D1939 -0.41539 0.00005 -0.00167 -0.00122 -0.00287 -0.41826 D1940 1.10573 -0.00007 -0.00208 -0.00034 -0.00241 1.10332 D1941 1.43394 -0.00214 0.00065 -0.01381 -0.01328 1.42065 D1942 0.61265 -0.00042 -0.00023 -0.00183 -0.00207 0.61058 D1943 1.93664 -0.00181 -0.00026 -0.01286 -0.01309 1.92355 D1944 1.00886 -0.00035 0.00015 -0.00320 -0.00308 1.00579 D1945 1.58573 -0.00052 -0.00009 -0.00320 -0.00329 1.58244 D1946 3.10685 -0.00064 -0.00050 -0.00232 -0.00283 3.10403 D1947 -2.84813 -0.00272 0.00224 -0.01580 -0.01370 -2.86183 D1948 0.82727 -0.00166 0.00177 -0.00838 -0.00663 0.82064 D1949 2.15127 -0.00304 0.00174 -0.01942 -0.01766 2.13361 D1950 1.22349 -0.00159 0.00215 -0.00975 -0.00764 1.21585 D1951 1.80036 -0.00176 0.00191 -0.00976 -0.00786 1.79250 D1952 -2.96170 -0.00187 0.00150 -0.00887 -0.00739 -2.96910 D1953 -2.63350 -0.00395 0.00423 -0.02235 -0.01827 -2.65177 D1954 1.40012 -0.00543 0.00403 -0.02733 -0.02331 1.37681 D1955 1.88778 -0.00243 0.00248 -0.01875 -0.01625 1.87153 D1956 1.20909 -0.00406 0.00229 -0.01720 -0.01489 1.19419 D1957 1.69675 -0.00106 0.00074 -0.00862 -0.00784 1.68891 D1958 0.07765 -0.00357 0.00310 -0.01562 -0.01251 0.06515 D1959 0.56532 -0.00056 0.00155 -0.00704 -0.00545 0.55986 D1960 -0.75118 -0.00174 0.00182 -0.00547 -0.00371 -0.75489 D1961 -0.26351 0.00126 0.00027 0.00311 0.00334 -0.26017 D1962 -0.41739 -0.00322 0.00216 -0.01187 -0.00973 -0.42712 D1963 0.07028 -0.00022 0.00061 -0.00329 -0.00267 0.06760 D1964 -1.37368 -0.00219 0.00207 -0.00669 -0.00463 -1.37831 D1965 -0.88601 0.00082 0.00052 0.00189 0.00243 -0.88359 D1966 -1.14682 0.00112 -0.00128 0.00715 0.00571 -1.14110 D1967 -1.73218 0.00126 -0.00130 0.00839 0.00697 -1.72521 D1968 -0.71850 0.00166 -0.00094 0.01043 0.00934 -0.70917 D1969 0.55843 0.00149 -0.00133 0.00839 0.00691 0.56534 D1970 1.09256 0.00213 -0.00032 0.01074 0.01029 1.10285 D1971 0.23670 -0.00207 0.00081 -0.01559 -0.01468 0.22201 D1972 -0.34866 -0.00192 0.00079 -0.01434 -0.01343 -0.36209 D1973 0.66501 -0.00153 0.00115 -0.01230 -0.01106 0.65395 D1974 1.94194 -0.00170 0.00076 -0.01435 -0.01348 1.92846 D1975 2.47607 -0.00105 0.00177 -0.01200 -0.01011 2.46597 D1976 -1.03785 0.00020 -0.00001 -0.00111 -0.00114 -1.03899 D1977 -1.62321 0.00034 -0.00003 0.00014 0.00011 -1.62310 D1978 -0.60954 0.00074 0.00033 0.00218 0.00248 -0.60705 D1979 0.66740 0.00057 -0.00005 0.00013 0.00006 0.66746 D1980 1.20153 0.00121 0.00095 0.00248 0.00343 1.20496 D1981 0.71159 0.00298 -0.00219 0.01402 0.01175 0.72334 D1982 0.12623 0.00312 -0.00221 0.01527 0.01300 0.13924 D1983 1.13991 0.00352 -0.00185 0.01731 0.01537 1.15528 D1984 2.41684 0.00335 -0.00224 0.01526 0.01295 2.42979 D1985 2.95097 0.00399 -0.00123 0.01761 0.01632 2.96730 D1986 0.51975 -0.00029 -0.00029 -0.00300 -0.00330 0.51645 D1987 -0.06561 -0.00015 -0.00031 -0.00176 -0.00205 -0.06766 D1988 0.94806 0.00025 0.00005 0.00028 0.00032 0.94838 D1989 2.22500 0.00008 -0.00033 -0.00176 -0.00210 2.22289 D1990 2.75913 0.00073 0.00067 0.00058 0.00127 2.76040 D1991 2.81529 0.00954 -0.00491 0.05047 0.04557 2.86086 D1992 -2.23036 0.00889 -0.00499 0.04966 0.04393 -2.18643 D1993 3.05697 0.00074 -0.00045 0.00367 0.00320 3.06016 D1994 1.85032 0.00140 -0.00119 0.00735 0.00615 1.85647 D1995 -1.99734 0.00024 0.00070 -0.00068 -0.00001 -1.99735 D1996 0.72857 -0.00070 0.00096 -0.00541 -0.00443 0.72414 D1997 -2.99052 0.00183 0.00138 0.00202 0.00339 -2.98713 D1998 2.68871 -0.00130 0.00139 -0.00764 -0.00625 2.68246 D1999 1.40376 -0.00022 0.00112 -0.00312 -0.00199 1.40177 D2000 1.69102 -0.00061 0.00103 -0.00482 -0.00378 1.68724 D2001 -0.04065 -0.00034 0.00006 -0.00122 -0.00117 -0.04182 D2002 2.52345 0.00219 0.00047 0.00620 0.00665 2.53010 D2003 1.91949 -0.00094 0.00048 -0.00346 -0.00299 1.91650 D2004 0.63454 0.00014 0.00021 0.00107 0.00127 0.63581 D2005 0.92180 -0.00025 0.00012 -0.00064 -0.00052 0.92128 D2006 -2.64678 0.00115 -0.00117 0.00869 0.00753 -2.63924 D2007 -0.08268 0.00367 -0.00076 0.01611 0.01536 -0.06732 D2008 -0.68663 0.00054 -0.00075 0.00646 0.00571 -0.68092 D2009 -1.97159 0.00162 -0.00102 0.01098 0.00998 -1.96161 D2010 -1.68433 0.00124 -0.00111 0.00928 0.00818 -1.67614 D2011 -1.89690 0.00081 -0.00014 0.00437 0.00423 -1.89267 D2012 0.66719 0.00334 0.00027 0.01179 0.01206 0.67925 D2013 0.06324 0.00021 0.00028 0.00213 0.00241 0.06565 D2014 -1.22172 0.00129 0.00001 0.00666 0.00668 -1.21504 D2015 -0.93445 0.00090 -0.00008 0.00495 0.00488 -0.92957 D2016 -0.82143 0.00058 -0.00062 0.00412 0.00347 -0.81796 D2017 1.74266 0.00311 -0.00021 0.01154 0.01130 1.75396 D2018 1.13871 -0.00002 -0.00020 0.00188 0.00165 1.14036 D2019 -0.14625 0.00106 -0.00047 0.00641 0.00592 -0.14033 D2020 0.14101 0.00067 -0.00056 0.00470 0.00412 0.14514 D2021 -1.07008 0.00025 0.00009 0.00228 0.00235 -1.06773 D2022 1.49401 0.00277 0.00050 0.00971 0.01017 1.50419 D2023 0.89006 -0.00036 0.00051 0.00005 0.00053 0.89059 D2024 -0.39489 0.00073 0.00024 0.00458 0.00479 -0.39010 D2025 -0.10763 0.00034 0.00015 0.00287 0.00300 -0.10463 D2026 -0.64301 -0.00010 -0.00005 0.00028 0.00023 -0.64278 D2027 0.32479 -0.00003 0.00006 0.00044 0.00049 0.32528 D2028 -3.09589 -0.00048 0.00033 -0.00168 -0.00135 -3.09725 D2029 -2.53280 0.00059 -0.00005 0.00422 0.00417 -2.52864 D2030 -1.24664 -0.00086 0.00020 -0.00389 -0.00369 -1.25032 D2031 -1.52394 -0.00065 0.00028 -0.00251 -0.00223 -1.52617 D2032 0.88660 0.00068 0.00009 0.00568 0.00574 0.89233 D2033 2.77859 -0.00083 -0.00007 -0.00355 -0.00361 2.77498 D2034 1.51402 0.00002 -0.00007 0.00139 0.00129 1.51531 D2035 0.07031 -0.00033 0.00040 -0.00329 -0.00286 0.06745 D2036 1.03811 -0.00027 0.00051 -0.00313 -0.00260 1.03551 D2037 -2.38257 -0.00072 0.00078 -0.00525 -0.00445 -2.38702 D2038 -1.81948 0.00036 0.00040 0.00065 0.00108 -1.81841 D2039 -0.53331 -0.00109 0.00065 -0.00746 -0.00678 -0.54009 D2040 -0.81062 -0.00088 0.00073 -0.00608 -0.00532 -0.81594 D2041 1.59992 0.00044 0.00054 0.00211 0.00265 1.60256 D2042 -2.79128 -0.00107 0.00038 -0.00712 -0.00670 -2.79798 D2043 2.22734 -0.00022 0.00038 -0.00218 -0.00180 2.22554 D2044 2.50569 0.00033 -0.00001 0.00105 0.00103 2.50672 D2045 -2.80969 0.00039 0.00010 0.00121 0.00129 -2.80840 D2046 0.05282 -0.00006 0.00036 -0.00091 -0.00056 0.05226 D2047 0.61590 0.00102 -0.00001 0.00498 0.00496 0.62087 D2048 1.90207 -0.00043 0.00024 -0.00312 -0.00289 1.89918 D2049 1.62477 -0.00022 0.00031 -0.00174 -0.00143 1.62333 D2050 -2.24788 0.00110 0.00013 0.00645 0.00653 -2.24135 D2051 -0.35589 -0.00041 -0.00003 -0.00278 -0.00281 -0.35870 D2052 -1.62046 0.00044 -0.00003 0.00215 0.00209 -1.61837 D2053 1.81998 -0.00048 -0.00060 -0.00060 -0.00121 1.81877 D2054 2.78779 -0.00042 -0.00049 -0.00044 -0.00095 2.78684 D2055 -0.63289 -0.00087 -0.00023 -0.00256 -0.00280 -0.63569 D2056 -0.06981 0.00021 -0.00060 0.00334 0.00272 -0.06708 D2057 1.21636 -0.00124 -0.00036 -0.00477 -0.00513 1.21123 D2058 0.93906 -0.00104 -0.00028 -0.00339 -0.00367 0.93538 D2059 -2.93359 0.00029 -0.00046 0.00480 0.00429 -2.92930 D2060 -1.04160 -0.00122 -0.00062 -0.00443 -0.00505 -1.04665 D2061 -2.30617 -0.00037 -0.00063 0.00051 -0.00015 -2.30632 D2062 0.75309 -0.00059 -0.00020 -0.00164 -0.00182 0.75128 D2063 1.72090 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2.47306 D2710 2.94532 -0.00145 0.00043 -0.00924 -0.00873 2.93660 D2711 -0.05392 0.00025 0.00262 0.00570 0.00828 -0.04563 D2712 -0.85811 0.00028 0.00041 0.00290 0.00324 -0.85487 D2713 1.65205 0.00058 0.00165 0.00403 0.00569 1.65773 D2714 0.84786 0.00060 -0.00055 0.00122 0.00064 0.84850 D2715 0.77461 -0.00036 0.00221 0.00068 0.00291 0.77751 D2716 -0.02959 -0.00034 0.00001 -0.00212 -0.00213 -0.03172 D2717 2.77706 -0.00233 0.00675 -0.00840 -0.00175 2.77531 D2718 1.97286 -0.00231 0.00455 -0.01121 -0.00679 1.96607 D2719 0.13910 0.00036 0.00199 0.00065 0.00267 0.14176 D2720 -0.66510 0.00039 -0.00021 -0.00216 -0.00237 -0.66747 D2721 0.33594 -0.00059 -0.00049 -0.00409 -0.00456 0.33138 D2722 -0.36363 -0.00229 -0.00076 -0.00795 -0.00872 -0.37235 D2723 1.51255 -0.00137 -0.00027 -0.00702 -0.00727 1.50527 D2724 0.81298 -0.00306 -0.00053 -0.01088 -0.01143 0.80155 D2725 -0.92673 -0.00065 0.00012 -0.00287 -0.00271 -0.92944 D2726 -1.62630 -0.00234 -0.00015 -0.00673 -0.00687 -1.63317 D2727 -0.01827 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0.00602 -1.26012 D2745 0.00518 -0.00003 0.00022 0.00028 0.00051 0.00569 D2746 0.65895 0.00155 0.00040 0.00499 0.00539 0.66434 D2747 -0.93842 0.00016 0.00017 0.00284 0.00302 -0.93540 D2748 -0.60893 -0.00013 -0.00002 -0.00049 -0.00049 -0.60941 D2749 0.03298 -0.00052 0.00035 -0.00175 -0.00138 0.03160 D2750 1.30431 -0.00129 0.00038 -0.00731 -0.00690 1.29741 D2751 1.95807 0.00028 0.00055 -0.00260 -0.00202 1.95606 D2752 0.36070 -0.00110 0.00033 -0.00476 -0.00438 0.35632 D2753 -2.63338 0.00135 -0.00085 0.01019 0.00932 -2.62406 D2754 -1.99147 0.00095 -0.00049 0.00893 0.00842 -1.98305 D2755 -0.72014 0.00018 -0.00045 0.00336 0.00291 -0.71724 D2756 -0.06638 0.00175 -0.00028 0.00807 0.00779 -0.05858 D2757 -1.66375 0.00037 -0.00050 0.00592 0.00542 -1.65832 D2758 2.02522 -0.00031 -0.00015 0.00292 0.00274 2.02795 D2759 0.90351 -0.00096 0.00018 -0.00480 -0.00455 0.89897 D2760 0.14112 -0.00107 -0.00119 -0.00968 -0.01080 0.13032 D2761 0.01862 0.00052 0.00016 0.00369 0.00384 0.02246 D2762 -0.74377 0.00041 -0.00121 -0.00120 -0.00241 -0.74618 D2763 0.71004 -0.00066 0.00079 0.00179 0.00256 0.71260 D2764 -0.05235 -0.00078 -0.00058 -0.00309 -0.00370 -0.05604 D2765 -0.98129 0.00123 0.00025 0.00665 0.00694 -0.97436 D2766 -1.74368 0.00112 -0.00112 0.00177 0.00068 -1.74300 D2767 -1.81764 0.00048 -0.00055 0.00663 0.00616 -1.81148 D2768 -2.58003 0.00036 -0.00193 0.00175 -0.00010 -2.58013 D2769 1.66779 -0.00069 -0.00321 0.00087 -0.00229 1.66550 D2770 0.04059 -0.00014 0.00026 0.00092 0.00118 0.04177 D2771 0.75154 0.00160 0.00097 0.01285 0.01374 0.76528 D2772 -0.72342 -0.00008 -0.00107 -0.00257 -0.00363 -0.72705 D2773 -0.01247 0.00166 -0.00036 0.00936 0.00894 -0.00353 D2774 0.50431 0.00134 -0.00026 0.00931 0.00901 0.51332 D2775 -0.62431 0.00378 -0.00100 0.02162 0.02061 -0.60369 D2776 -1.02118 0.00101 -0.00036 0.00561 0.00526 -1.01592 D2777 0.51403 0.00080 -0.00021 0.00841 0.00814 0.52217 D2778 -1.44712 0.00181 -0.00182 0.01347 0.01166 -1.43545 D2779 0.99124 -0.00095 0.00069 0.00067 0.00139 0.99263 D2780 -0.13738 0.00149 -0.00005 0.01298 0.01299 -0.12438 D2781 -0.53425 -0.00128 0.00059 -0.00303 -0.00236 -0.53661 D2782 1.00096 -0.00149 0.00074 -0.00024 0.00052 1.00148 D2783 -0.96019 -0.00048 -0.00087 0.00482 0.00405 -0.95614 D2784 1.52018 0.00037 -0.00013 0.00346 0.00329 1.52346 D2785 0.39156 0.00281 -0.00086 0.01577 0.01489 0.40645 D2786 -0.00531 0.00004 -0.00022 -0.00024 -0.00046 -0.00578 D2787 1.52990 -0.00017 -0.00008 0.00256 0.00242 1.53231 D2788 -0.43125 0.00085 -0.00169 0.00762 0.00594 -0.42531 D2789 -1.16824 0.00071 -0.00088 0.00848 0.00758 -1.16066 D2790 -2.29685 0.00315 -0.00161 0.02079 0.01918 -2.27767 D2791 -2.69373 0.00038 -0.00097 0.00478 0.00383 -2.68990 D2792 -1.15852 0.00017 -0.00082 0.00758 0.00671 -1.15181 D2793 -3.11966 0.00118 -0.00244 0.01264 0.01023 -3.10943 D2794 -0.67516 0.00164 0.00039 0.01177 0.01214 -0.66302 D2795 -1.80377 0.00408 -0.00034 0.02408 0.02374 -1.78003 D2796 -2.20065 0.00131 0.00030 0.00807 0.00839 -2.19226 D2797 -0.66544 0.00109 0.00045 0.01087 0.01127 -0.65417 D2798 -2.62658 0.00211 -0.00117 0.01593 0.01479 -2.61179 D2799 -1.49341 0.00006 -0.00009 -0.00181 -0.00189 -1.49530 D2800 -0.30681 -0.00085 -0.00005 -0.00908 -0.00917 -0.31599 D2801 -1.52872 0.00156 -0.00025 0.00494 0.00468 -1.52404 D2802 0.48893 0.00025 0.00112 -0.00262 -0.00151 0.48742 D2803 0.06833 0.00060 -0.00005 0.00227 0.00220 0.07053 D2804 -0.89860 -0.00145 0.00014 -0.01085 -0.01062 -0.90922 D2805 0.28799 -0.00236 0.00018 -0.01812 -0.01790 0.27009 D2806 -0.93391 0.00005 -0.00002 -0.00410 -0.00405 -0.93796 D2807 1.08374 -0.00126 0.00135 -0.01166 -0.01024 1.07350 D2808 0.66314 -0.00091 0.00018 -0.00677 -0.00652 0.65661 D2809 -0.59860 -0.00041 -0.00046 -0.00672 -0.00714 -0.60574 D2810 0.58799 -0.00132 -0.00041 -0.01399 -0.01443 0.57357 D2811 -0.63391 0.00110 -0.00061 0.00003 -0.00057 -0.63448 D2812 1.38373 -0.00021 0.00076 -0.00753 -0.00676 1.37697 D2813 0.96313 0.00013 -0.00042 -0.00264 -0.00305 0.96009 D2814 0.68643 -0.00214 -0.00026 -0.01370 -0.01392 0.67251 D2815 1.87302 -0.00305 -0.00021 -0.02097 -0.02121 1.85181 D2816 0.65112 -0.00064 -0.00042 -0.00695 -0.00736 0.64376 D2817 2.66877 -0.00195 0.00096 -0.01451 -0.01355 2.65522 D2818 2.24817 -0.00160 -0.00022 -0.00962 -0.00983 2.23834 D2819 1.25463 -0.00143 0.00210 -0.01088 -0.00874 1.24588 D2820 2.44122 -0.00235 0.00215 -0.01815 -0.01603 2.42519 D2821 1.21932 0.00007 0.00194 -0.00413 -0.00218 1.21714 D2822 -3.04622 -0.00124 0.00332 -0.01169 -0.00837 -3.05459 D2823 2.81636 -0.00090 0.00214 -0.00680 -0.00465 2.81171 D2824 0.02231 -0.00065 0.00010 -0.00272 -0.00261 0.01970 D2825 0.73189 0.00125 0.00085 0.01048 0.01127 0.74316 D2826 -0.67026 0.00059 -0.00052 -0.00034 -0.00087 -0.67113 D2827 0.03932 0.00250 0.00023 0.01287 0.01301 0.05233 D2828 -0.96791 0.00102 -0.00002 0.00729 0.00723 -0.96068 D2829 -0.25833 0.00293 0.00073 0.02049 0.02111 -0.23722 D2830 1.97394 -0.00199 0.00273 -0.01153 -0.00889 1.96505 D2831 2.68353 -0.00008 0.00347 0.00167 0.00499 2.68851 D2832 1.00985 -0.00067 -0.00021 -0.00300 -0.00324 1.00661 D2833 1.71944 0.00124 0.00054 0.01021 0.01063 1.73007 D2834 -0.34955 0.00070 -0.00001 0.00458 0.00456 -0.34498 D2835 -1.48864 0.00147 -0.00014 0.00693 0.00681 -1.48183 D2836 0.03002 0.00032 0.00001 0.00203 0.00205 0.03207 D2837 0.25620 0.00004 0.00014 0.00360 0.00372 0.25992 D2838 -1.69103 0.00068 -0.00126 0.00516 0.00391 -1.68712 D2839 0.98843 -0.00079 0.00013 -0.00405 -0.00389 0.98454 D2840 0.41178 0.00009 0.00130 -0.00173 -0.00042 0.41136 D2841 -0.72731 0.00086 0.00117 0.00061 0.00183 -0.72548 D2842 0.79135 -0.00029 0.00132 -0.00429 -0.00293 0.78841 D2843 1.01752 -0.00057 0.00146 -0.00272 -0.00126 1.01626 D2844 -0.92971 0.00007 0.00005 -0.00116 -0.00107 -0.93078 D2845 1.74975 -0.00140 0.00144 -0.01037 -0.00887 1.74088 D2846 -0.00906 -0.00058 0.00005 -0.00229 -0.00220 -0.01127 D2847 2.90659 -0.00087 0.00140 -0.00584 -0.00440 2.90218 D2848 2.37537 -0.00066 -0.00050 -0.00502 -0.00553 2.36984 D2849 0.77329 -0.00139 0.00070 -0.01053 -0.00980 0.76348 D2850 1.21118 -0.00037 -0.00018 -0.00245 -0.00260 1.20858 D2851 -1.22246 0.00033 -0.00018 0.00112 0.00094 -1.22152 D2852 1.69319 0.00004 0.00118 -0.00243 -0.00126 1.69193 D2853 1.16197 0.00026 -0.00072 -0.00161 -0.00239 1.15958 D2854 -0.44011 -0.00048 0.00048 -0.00712 -0.00666 -0.44677 D2855 -0.00222 0.00054 -0.00040 0.00096 0.00054 -0.00168 D2856 -2.40863 0.00120 0.00002 0.00634 0.00637 -2.40225 D2857 0.50702 0.00091 0.00138 0.00279 0.00418 0.51120 D2858 -0.02419 0.00112 -0.00052 0.00361 0.00305 -0.02115 D2859 -1.62628 0.00038 0.00068 -0.00190 -0.00122 -1.62750 D2860 -1.18839 0.00141 -0.00020 0.00618 0.00598 -1.18241 D2861 -2.87923 -0.00109 -0.00099 -0.00216 -0.00314 -2.88237 D2862 0.03642 -0.00137 0.00036 -0.00572 -0.00534 0.03108 D2863 -0.49480 -0.00116 -0.00153 -0.00490 -0.00647 -0.50127 D2864 -2.09688 -0.00190 -0.00034 -0.01041 -0.01074 -2.10762 D2865 -1.65899 -0.00087 -0.00122 -0.00233 -0.00354 -1.66253 D2866 -0.68948 -0.00032 -0.00080 0.00101 0.00021 -0.68927 D2867 2.22617 -0.00060 0.00055 -0.00255 -0.00199 2.22419 D2868 1.69496 -0.00039 -0.00135 -0.00173 -0.00312 1.69184 D2869 0.09287 -0.00113 -0.00015 -0.00724 -0.00739 0.08548 D2870 0.53076 -0.00010 -0.00103 0.00084 -0.00019 0.53058 D2871 1.70915 0.00151 -0.00253 0.01419 0.01156 1.72071 D2872 0.44080 -0.00015 0.00053 0.00242 0.00295 0.44376 D2873 -0.29584 0.00152 -0.00101 0.01399 0.01294 -0.28290 D2874 1.52686 -0.00046 0.00021 -0.00087 -0.00066 1.52619 D2875 0.79021 0.00122 -0.00134 0.01070 0.00933 0.79954 D2876 -0.01937 0.00000 0.00017 0.00119 0.00137 -0.01800 D2877 -0.75601 0.00168 -0.00138 0.01275 0.01136 -0.74466 D2878 -0.25624 0.00103 0.00019 0.00608 0.00625 -0.24999 D2879 -0.99288 0.00270 -0.00136 0.01764 0.01624 -0.97664 D2880 -0.97284 -0.00028 0.00062 0.00241 0.00307 -0.96976 D2881 -1.70948 0.00140 -0.00093 0.01398 0.01306 -1.69642 D2882 1.68105 0.00009 0.00135 0.00040 0.00176 1.68281 D2883 0.94440 0.00176 -0.00019 0.01196 0.01175 0.95615 D2884 -1.71622 -0.00027 0.00209 -0.00480 -0.00275 -1.71897 D2885 0.01163 0.00005 0.00016 0.00046 0.00062 0.01225 D2886 0.83205 -0.00018 0.00005 -0.00051 -0.00047 0.83158 D2887 1.82362 -0.00078 0.00002 -0.00557 -0.00554 1.81808 D2888 0.66738 -0.00042 0.00063 -0.00268 -0.00205 0.66533 D2889 2.66492 -0.00220 0.00116 -0.01342 -0.01220 2.65272 D2890 -0.63093 0.00034 -0.00001 0.00246 0.00243 -0.62850 D2891 0.18949 0.00011 -0.00012 0.00148 0.00134 0.19083 D2892 1.18106 -0.00049 -0.00016 -0.00357 -0.00373 1.17733 D2893 0.02482 -0.00014 0.00045 -0.00069 -0.00025 0.02458 D2894 2.02236 -0.00192 0.00098 -0.01142 -0.01039 2.01197 D2895 -1.88603 0.00013 0.00020 0.00322 0.00340 -1.88263 D2896 -1.06561 -0.00010 0.00009 0.00224 0.00231 -1.06330 D2897 -0.07404 -0.00070 0.00005 -0.00281 -0.00276 -0.07680 D2898 -1.23028 -0.00034 0.00066 0.00008 0.00073 -1.22955 D2899 0.76725 -0.00213 0.00119 -0.01066 -0.00942 0.75784 D2900 -0.93900 -0.00025 0.00042 0.00062 0.00104 -0.93797 D2901 -0.11858 -0.00048 0.00031 -0.00035 -0.00005 -0.11864 D2902 0.87299 -0.00108 0.00028 -0.00541 -0.00512 0.86787 D2903 -0.28325 -0.00072 0.00089 -0.00252 -0.00164 -0.28489 D2904 1.71428 -0.00251 0.00142 -0.01326 -0.01178 1.70250 D2905 -2.64974 0.00118 -0.00096 0.00846 0.00745 -2.64229 D2906 -1.82932 0.00095 -0.00107 0.00749 0.00636 -1.82295 D2907 -0.83774 0.00035 -0.00111 0.00243 0.00129 -0.83645 D2908 -1.99398 0.00071 -0.00050 0.00532 0.00478 -1.98920 D2909 0.00355 -0.00108 0.00003 -0.00542 -0.00537 -0.00182 D2910 -0.43207 0.00081 0.00003 0.00201 0.00204 -0.43003 D2911 -1.54656 0.00118 0.00000 0.00413 0.00412 -1.54244 D2912 0.87230 0.00071 -0.00030 0.00176 0.00144 0.87374 D2913 0.23695 0.00017 0.00016 0.00018 0.00036 0.23731 D2914 -0.02140 0.00062 -0.00010 0.00260 0.00250 -0.01890 D2915 -1.73274 0.00143 -0.00174 0.00648 0.00470 -1.72804 D2916 0.32098 -0.00051 0.00124 -0.00722 -0.00597 0.31501 D2917 -0.79351 -0.00014 0.00121 -0.00510 -0.00389 -0.79740 D2918 1.62535 -0.00061 0.00091 -0.00746 -0.00656 1.61879 D2919 0.99000 -0.00114 0.00137 -0.00904 -0.00765 0.98235 D2920 0.73165 -0.00070 0.00111 -0.00662 -0.00550 0.72615 D2921 -0.97969 0.00012 -0.00053 -0.00275 -0.00330 -0.98299 D2922 1.53964 0.00099 -0.00209 0.00809 0.00573 1.54538 Item Value Threshold Converged? Maximum Force 0.024537 0.000450 NO RMS Force 0.001838 0.000300 NO Maximum Displacement 0.150681 0.001800 NO RMS Displacement 0.005569 0.001200 NO Predicted change in Energy=-3.894754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.687732 0.042760 4.158632 2 34 0 -1.954440 0.108445 4.546699 3 48 0 -1.522454 -2.569709 4.221787 4 48 0 -1.293283 1.205715 2.072030 5 34 0 -6.002612 -2.784904 4.773549 6 34 0 -6.088895 1.397770 2.203658 7 48 0 -4.768727 -3.611009 2.067789 8 48 0 -4.824393 0.016102 -0.071215 9 34 0 -2.184540 -4.150006 2.159174 10 34 0 -2.089636 -0.015791 -0.058440 11 48 0 -1.289023 -2.484389 -0.042906 12 34 0 -6.254580 -2.545315 -0.188572 13 48 0 -4.676880 -3.571518 -2.122625 14 34 0 -6.113102 1.407627 -2.272142 15 34 0 -2.070589 -4.102472 -2.334834 16 48 0 -1.242737 1.157292 -2.174113 17 48 0 -1.192126 -2.350778 -4.221946 18 34 0 -1.915986 0.200722 -4.674276 19 34 0 -5.859544 -2.771863 -4.901702 20 48 0 -4.709432 0.024436 -4.213767 21 48 0 -4.564228 3.631148 -2.141144 22 34 0 -1.914873 3.972923 -2.552613 23 48 0 -1.171810 4.857166 -0.069872 24 34 0 -5.716291 5.623521 -0.031210 25 48 0 -4.514928 3.669878 1.986846 26 34 0 -1.948848 4.097312 2.375430 27 48 0 1.613751 0.065532 4.259235 28 34 0 4.444787 0.069702 4.787964 29 48 0 4.815470 -2.572171 4.443119 30 48 0 5.043848 1.138041 2.242195 31 34 0 1.204669 -2.312252 3.917369 32 34 0 1.387753 1.310793 2.164199 33 48 0 1.817379 -3.650249 2.072045 34 48 0 2.069214 -0.025770 0.030939 35 34 0 5.250909 -4.130762 2.150485 36 34 0 4.796077 -0.175400 -0.029146 37 48 0 5.555679 -2.526089 0.236662 38 34 0 1.238098 -2.495117 -0.109456 39 48 0 2.107378 -3.651913 -2.088218 40 34 0 1.349400 1.128666 -2.165231 41 34 0 5.046784 -4.091874 -2.113100 42 48 0 5.474227 1.112003 -1.972127 43 48 0 5.596800 -2.248667 -3.884304 44 34 0 5.167654 0.251949 -4.394751 45 34 0 1.516363 -2.662240 -4.608471 46 48 0 2.141357 0.076837 -4.215817 47 48 0 2.135478 3.547802 -2.186326 48 34 0 4.821264 3.891085 -2.332900 49 48 0 5.342143 4.689736 0.147158 50 34 0 1.599975 5.271533 0.074819 51 48 0 2.088576 3.666622 2.205735 52 34 0 4.746370 4.015866 2.569087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0061872 0.0043672 0.0043553 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8907.0418747172 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31299 LenP2D= 64710. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 20 forward-backward iterations EnCoef did 42 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 1 forward-backward iterations Matrix for removal 4 Erem= -1448.69492709646 Crem= 0.000D+00 EnCoef did 4 forward-backward iterations Matrix for removal 6 Erem= -1486.86218291670 Crem= 0.000D+00 Matrix for removal 4 Erem= -1488.92160163949 Crem= 0.000D+00 Matrix for removal 3 Erem= -1490.44775760291 Crem= 0.000D+00 Matrix for removal 6 Erem= -1490.64416211491 Crem= 0.000D+00 Matrix for removal 3 Erem= -1490.66267001477 Crem= 0.000D+00 Matrix for removal 3 Erem= -1490.77920268735 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.44665932 A.U. after 33 cycles Convg = 0.9040D-08 -V/T = 2.3051 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31299 LenP2D= 64710. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.019585974 0.003076223 -0.017793249 2 34 0.001470038 -0.001029441 0.005208887 3 48 -0.004961956 0.006179063 -0.009704638 4 48 -0.022113025 -0.023364786 -0.017639071 5 34 -0.014133078 0.023483422 0.023882773 6 34 -0.000051898 -0.001529005 0.019677660 7 48 -0.015199359 -0.011500518 -0.029430159 8 48 0.000672593 -0.001455737 -0.033350903 9 34 -0.001645913 0.004327810 0.014481129 10 34 0.002081695 -0.004661699 -0.012845153 11 48 0.035125348 0.001650431 -0.039517563 12 34 0.001383109 -0.009832547 0.021227217 13 48 -0.009425372 0.018407812 -0.016282287 14 34 0.002626804 0.003913485 0.015573820 15 34 -0.006179427 -0.006851603 0.010267615 16 48 -0.021747716 0.030228110 -0.027617449 17 48 0.000934856 -0.002756962 -0.005206249 18 34 0.001270755 -0.002702491 -0.003691007 19 34 -0.016372071 -0.020641681 0.017510943 20 48 0.020140911 -0.000513099 -0.007858954 21 48 -0.011449839 -0.017805415 -0.013440097 22 34 0.006046964 -0.006802982 0.008344934 23 48 0.001070836 0.005133210 0.000278340 24 34 0.024502830 0.001333431 0.019031870 25 48 -0.006212088 0.017003310 -0.024945406 26 34 0.011726105 -0.002419548 0.013050667 27 48 -0.015275281 -0.045278424 0.018785253 28 34 -0.001432004 0.005679900 0.000829920 29 48 0.000149979 0.014998765 -0.001077845 30 48 -0.016849838 -0.029091972 -0.001053538 31 34 0.020583117 -0.054665171 -0.015477239 32 34 0.004865552 0.024496676 -0.008392914 33 48 0.044338190 0.022238165 0.032986251 34 48 0.001498948 -0.003511004 0.005563987 35 34 0.006283191 -0.030089596 -0.015381341 36 34 -0.007638763 -0.028917381 -0.008314090 37 48 0.034985383 0.015840976 0.010133539 38 34 -0.008420035 -0.009641876 0.010839438 39 48 0.015641240 0.049291894 0.025886919 40 34 -0.010667999 -0.018290603 -0.001644795 41 34 -0.003568384 -0.005051650 -0.005245476 42 48 -0.043032833 0.037229421 0.008655989 43 48 0.006390786 -0.002395032 -0.006394943 44 34 0.000610083 0.016480471 -0.007655375 45 34 -0.007044293 -0.004194895 0.005869584 46 48 0.038475131 0.041352896 0.022131197 47 48 -0.037389770 -0.016696649 0.003605346 48 34 0.007410168 0.000086706 0.012784953 49 48 -0.001080334 0.009020675 -0.010136051 50 34 0.006121323 0.009406891 -0.003560756 51 48 -0.047613175 0.010556811 0.005255399 52 34 0.013512543 -0.009724788 0.011792916 ------------------------------------------------------------------- Cartesian Forces: Max 0.054665171 RMS 0.017961860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017826624 RMS 0.001602307 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -5.57D-02 DEPred=-3.89D-02 R= 1.43D+00 SS= 1.41D+00 RLast= 5.82D-01 DXNew= 8.4853D-01 1.7457D+00 Trust test= 1.43D+00 RLast= 5.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.956 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01106745 RMS(Int)= 0.00072710 Iteration 2 RMS(Cart)= 0.00014809 RMS(Int)= 0.00052414 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00052410 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21845 0.00300 0.02838 0.00000 0.02854 5.24699 R2 7.75662 0.00055 -0.00301 0.00000 -0.00281 7.75381 R3 7.84377 -0.00077 -0.00573 0.00000 -0.00614 7.83762 R4 6.00645 -0.01708 -0.07188 0.00000 -0.07151 5.93494 R5 5.21689 -0.00466 -0.02488 0.00000 -0.02417 5.19272 R6 7.95667 -0.00481 -0.00693 0.00000 -0.00885 7.94782 R7 7.99758 -0.00191 0.01776 0.00000 0.01742 8.01500 R8 7.99568 0.00031 0.03566 0.00000 0.03528 8.03097 R9 5.16303 0.00191 0.01802 0.00000 0.01712 5.18015 R10 5.26590 0.00167 0.01848 0.00000 0.01852 5.28443 R11 6.76524 0.00224 0.03931 0.00000 0.03886 6.80410 R12 8.22146 0.00411 0.06200 0.00000 0.06157 8.28303 R13 7.62061 0.00130 0.00088 0.00000 0.00138 7.62199 R14 5.06717 0.00303 0.02066 0.00000 0.02142 5.08859 R15 8.07277 0.00450 0.06800 0.00000 0.06856 8.14134 R16 7.74135 0.00535 0.09580 0.00000 0.09428 7.83563 R17 5.20830 -0.00365 -0.00077 0.00000 0.00670 5.21500 R18 7.77857 0.00843 0.12371 0.00000 0.12324 7.90181 R19 8.12306 0.00168 0.05075 0.00000 0.05040 8.17346 R20 4.87870 0.00226 0.04579 0.00000 0.04563 4.92433 R21 8.03741 0.00517 0.08977 0.00000 0.08918 8.12660 R22 8.02514 0.00414 0.08203 0.00000 0.08187 8.10701 R23 8.00307 0.00153 0.04834 0.00000 0.04835 8.05142 R24 7.66641 -0.00080 0.00568 0.00000 0.00594 7.67235 R25 5.63225 -0.00713 -0.02591 0.00000 -0.02578 5.60648 R26 7.20448 0.00730 0.10820 0.00000 0.10809 7.31257 R27 5.07330 0.00150 0.03152 0.00000 0.03074 5.10405 R28 7.78902 0.00425 0.07670 0.00000 0.07609 7.86511 R29 7.90775 0.00638 0.10742 0.00000 0.10700 8.01476 R30 5.83251 -0.01632 -0.07366 0.00000 -0.07300 5.75951 R31 5.56845 -0.00679 -0.02372 0.00000 -0.02290 5.54555 R32 5.23930 -0.00468 -0.02423 0.00000 -0.02385 5.21545 R33 7.95805 -0.00304 0.01312 0.00000 0.01197 7.97002 R34 4.99149 0.00572 0.04444 0.00000 0.04472 5.03621 R35 7.98007 -0.00022 0.00444 0.00000 0.00426 7.98433 R36 5.48822 -0.00773 -0.02641 0.00000 -0.02593 5.46230 R37 7.92099 0.00153 0.05442 0.00000 0.05443 7.97542 R38 5.16835 -0.00279 0.00323 0.00000 0.00302 5.17137 R39 8.18321 0.00142 0.04746 0.00000 0.04729 8.23051 R40 5.54823 -0.00748 -0.02652 0.00000 -0.02614 5.52208 R41 7.81467 -0.00180 0.01793 0.00000 0.01772 7.83239 R42 5.49036 -0.00512 -0.01529 0.00000 -0.01490 5.47546 R43 8.13960 0.00139 0.04437 0.00000 0.04397 8.18357 R44 7.83132 -0.00139 0.01917 0.00000 0.01894 7.85026 R45 7.88739 -0.00142 0.01647 0.00000 0.01597 7.90336 R46 7.94617 -0.00171 0.02091 0.00000 0.02038 7.96655 R47 5.48522 -0.00262 -0.00435 0.00000 -0.00403 5.48119 R48 4.90427 0.00309 0.04908 0.00000 0.04889 4.95316 R49 4.84354 0.00506 0.06583 0.00000 0.06562 4.90916 R50 7.78802 -0.00211 -0.00969 0.00000 -0.00948 7.77854 R51 5.50361 -0.00551 -0.02568 0.00000 -0.02538 5.47823 R52 7.97411 0.00501 0.08689 0.00000 0.08659 8.06071 R53 7.90340 0.00254 0.05178 0.00000 0.05197 7.95537 R54 7.43553 0.00728 0.10462 0.00000 0.10405 7.53958 R55 7.86635 0.00542 0.08773 0.00000 0.08716 7.95351 R56 4.77727 0.00696 0.09220 0.00000 0.09236 4.86962 R57 7.81030 0.00988 0.14215 0.00000 0.14206 7.95236 R58 5.09974 -0.00203 -0.00818 0.00000 -0.00784 5.09190 R59 5.04231 0.00290 0.03116 0.00000 0.03118 5.07349 R60 8.02653 0.00152 0.02965 0.00000 0.02968 8.05621 R61 5.90412 -0.01378 -0.05520 0.00000 -0.05477 5.84935 R62 7.86108 -0.00497 -0.01667 0.00000 -0.01723 7.84385 R63 5.22789 -0.00410 -0.01833 0.00000 -0.01797 5.20992 R64 5.12677 -0.00261 -0.00962 0.00000 -0.00930 5.11747 R65 5.14107 0.00194 0.01653 0.00000 0.01665 5.15772 R66 7.67674 0.00221 0.05059 0.00000 0.05077 7.72751 R67 5.21616 -0.00109 -0.00057 0.00000 -0.00057 5.21559 R68 7.89660 -0.00258 -0.01187 0.00000 -0.01187 7.88473 R69 7.82660 -0.00247 -0.01335 0.00000 -0.01317 7.81343 R70 5.51684 -0.00542 -0.02139 0.00000 -0.02111 5.49573 R71 8.04454 0.00028 0.03958 0.00000 0.03952 8.08406 R72 7.84428 0.00502 0.08531 0.00000 0.08512 7.92940 R73 4.89876 0.00345 0.05256 0.00000 0.05286 4.95161 R74 7.74281 0.00996 0.13718 0.00000 0.13728 7.88009 R75 7.82060 0.00608 0.10543 0.00000 0.10503 7.92563 R76 5.08429 0.00133 0.01763 0.00000 0.01766 5.10195 R77 8.02036 0.00004 0.02532 0.00000 0.02543 8.04579 R78 7.82184 0.00232 0.03365 0.00000 0.03384 7.85568 R79 5.20355 0.00460 0.03637 0.00000 0.03631 5.23987 R80 7.79279 0.00189 0.02517 0.00000 0.02529 7.81808 R81 5.36046 -0.00185 0.00028 0.00000 0.00036 5.36082 R82 5.85977 -0.01679 -0.07247 0.00000 -0.07208 5.78769 R83 7.86572 0.00109 0.04320 0.00000 0.04318 7.90890 R84 5.10758 0.00137 0.01716 0.00000 0.01705 5.12463 R85 7.86040 -0.00034 0.01579 0.00000 0.01573 7.87612 R86 5.90025 -0.01550 -0.06429 0.00000 -0.06360 5.83665 R87 7.80167 -0.00452 -0.01127 0.00000 -0.01189 7.78978 R88 5.17455 -0.00115 -0.00262 0.00000 -0.00249 5.17205 R89 7.74930 0.00173 0.03050 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0.00252 0.02595 0.00000 0.02611 2.73119 D1911 2.98805 0.00154 0.01421 0.00000 0.01432 3.00237 D1912 -0.48007 -0.00014 0.00256 0.00000 0.00244 -0.47763 D1913 0.13107 -0.00072 -0.00297 0.00000 -0.00297 0.12810 D1914 -0.96562 0.00081 0.01988 0.00000 0.02013 -0.94549 D1915 0.49571 -0.00027 -0.00108 0.00000 -0.00117 0.49453 D1916 -2.27811 0.00097 0.01419 0.00000 0.01435 -2.26376 D1917 -1.99514 -0.00001 0.00246 0.00000 0.00256 -1.99258 D1918 0.43354 0.00014 0.00693 0.00000 0.00674 0.44029 D1919 1.04468 -0.00044 0.00139 0.00000 0.00133 1.04601 D1920 -0.05201 0.00109 0.02425 0.00000 0.02443 -0.02758 D1921 1.40932 0.00001 0.00329 0.00000 0.00313 1.41245 D1922 -1.36449 0.00126 0.01856 0.00000 0.01865 -1.34585 D1923 -1.08153 0.00028 0.00682 0.00000 0.00686 -1.07467 D1924 -0.95241 -0.00020 -0.00319 0.00000 -0.00331 -0.95572 D1925 0.36056 -0.00144 -0.02523 0.00000 -0.02508 0.33547 D1926 -0.55721 -0.00020 -0.00521 0.00000 -0.00547 -0.56268 D1927 0.01945 -0.00030 -0.00564 0.00000 -0.00570 0.01375 D1928 1.54103 -0.00037 -0.00471 0.00000 -0.00483 1.53620 D1929 1.85836 -0.00235 -0.02646 0.00000 -0.02726 1.83111 D1930 -0.44046 0.00047 -0.00165 0.00000 -0.00176 -0.44222 D1931 0.87251 -0.00077 -0.02369 0.00000 -0.02354 0.84897 D1932 -0.04526 0.00047 -0.00367 0.00000 -0.00392 -0.04918 D1933 0.53140 0.00037 -0.00410 0.00000 -0.00415 0.52725 D1934 2.05298 0.00030 -0.00317 0.00000 -0.00329 2.04970 D1935 2.37031 -0.00168 -0.02492 0.00000 -0.02571 2.34461 D1936 -1.39012 0.00016 -0.00330 0.00000 -0.00325 -1.39338 D1937 -0.07715 -0.00108 -0.02534 0.00000 -0.02503 -0.10218 D1938 -0.99492 0.00016 -0.00531 0.00000 -0.00541 -1.00033 D1939 -0.41826 0.00006 -0.00575 0.00000 -0.00564 -0.42390 D1940 1.10332 -0.00001 -0.00482 0.00000 -0.00478 1.09855 D1941 1.42065 -0.00199 -0.02657 0.00000 -0.02720 1.39345 D1942 0.61058 -0.00037 -0.00413 0.00000 -0.00417 0.60641 D1943 1.92355 -0.00161 -0.02618 0.00000 -0.02595 1.89761 D1944 1.00579 -0.00038 -0.00615 0.00000 -0.00633 0.99946 D1945 1.58244 -0.00047 -0.00659 0.00000 -0.00656 1.57588 D1946 3.10403 -0.00054 -0.00565 0.00000 -0.00569 3.09833 D1947 -2.86183 -0.00252 -0.02740 0.00000 -0.02812 -2.88995 D1948 0.82064 -0.00155 -0.01327 0.00000 -0.01329 0.80735 D1949 2.13361 -0.00279 -0.03531 0.00000 -0.03507 2.09854 D1950 1.21585 -0.00155 -0.01529 0.00000 -0.01545 1.20040 D1951 1.79250 -0.00165 -0.01572 0.00000 -0.01568 1.77682 D1952 -2.96910 -0.00172 -0.01479 0.00000 -0.01482 -2.98391 D1953 -2.65177 -0.00370 -0.03654 0.00000 -0.03724 -2.68901 D1954 1.37681 -0.00458 -0.04661 0.00000 -0.04649 1.33032 D1955 1.87153 -0.00216 -0.03251 0.00000 -0.03225 1.83928 D1956 1.19419 -0.00336 -0.02979 0.00000 -0.02968 1.16452 D1957 1.68891 -0.00094 -0.01568 0.00000 -0.01543 1.67348 D1958 0.06515 -0.00289 -0.02502 0.00000 -0.02508 0.04006 D1959 0.55986 -0.00047 -0.01091 0.00000 -0.01084 0.54903 D1960 -0.75489 -0.00151 -0.00742 0.00000 -0.00798 -0.76287 D1961 -0.26017 0.00091 0.00669 0.00000 0.00626 -0.25391 D1962 -0.42712 -0.00264 -0.01946 0.00000 -0.01965 -0.44676 D1963 0.06760 -0.00023 -0.00535 0.00000 -0.00540 0.06220 D1964 -1.37831 -0.00174 -0.00926 0.00000 -0.00948 -1.38778 D1965 -0.88359 0.00068 0.00485 0.00000 0.00476 -0.87882 D1966 -1.14110 0.00088 0.01143 0.00000 0.01038 -1.13072 D1967 -1.72521 0.00102 0.01394 0.00000 0.01311 -1.71210 D1968 -0.70917 0.00133 0.01867 0.00000 0.01759 -0.69157 D1969 0.56534 0.00116 0.01383 0.00000 0.01275 0.57809 D1970 1.10285 0.00176 0.02058 0.00000 0.01970 1.12255 D1971 0.22201 -0.00182 -0.02937 0.00000 -0.02884 0.19318 D1972 -0.36209 -0.00168 -0.02686 0.00000 -0.02611 -0.38820 D1973 0.65395 -0.00137 -0.02212 0.00000 -0.02163 0.63232 D1974 1.92846 -0.00154 -0.02696 0.00000 -0.02647 1.90199 D1975 2.46597 -0.00094 -0.02022 0.00000 -0.01952 2.44645 D1976 -1.03899 0.00011 -0.00228 0.00000 -0.00252 -1.04151 D1977 -1.62310 0.00025 0.00023 0.00000 0.00021 -1.62289 D1978 -0.60705 0.00056 0.00497 0.00000 0.00469 -0.60236 D1979 0.66746 0.00040 0.00012 0.00000 -0.00015 0.66730 D1980 1.20496 0.00100 0.00687 0.00000 0.00680 1.21176 D1981 0.72334 0.00248 0.02350 0.00000 0.02265 0.74600 D1982 0.13924 0.00261 0.02601 0.00000 0.02538 0.16462 D1983 1.15528 0.00293 0.03074 0.00000 0.02986 1.18514 D1984 2.42979 0.00276 0.02590 0.00000 0.02502 2.45481 D1985 2.96730 0.00336 0.03265 0.00000 0.03197 2.99927 D1986 0.51645 -0.00025 -0.00661 0.00000 -0.00671 0.50974 D1987 -0.06766 -0.00011 -0.00410 0.00000 -0.00398 -0.07164 D1988 0.94838 0.00020 0.00064 0.00000 0.00050 0.94889 D1989 2.22289 0.00003 -0.00420 0.00000 -0.00434 2.21855 D1990 2.76040 0.00063 0.00254 0.00000 0.00261 2.76301 D1991 2.86086 0.00793 0.09113 0.00000 0.08991 2.95077 D1992 -2.18643 0.00752 0.08785 0.00000 0.08345 -2.10298 D1993 3.06016 0.00052 0.00639 0.00000 0.00628 3.06645 D1994 1.85647 0.00103 0.01231 0.00000 0.01222 1.86869 D1995 -1.99735 0.00010 -0.00001 0.00000 -0.00016 -1.99751 D1996 0.72414 -0.00062 -0.00887 0.00000 -0.00883 0.71531 D1997 -2.98713 0.00134 0.00678 0.00000 0.00683 -2.98030 D1998 2.68246 -0.00116 -0.01251 0.00000 -0.01252 2.66994 D1999 1.40177 -0.00015 -0.00398 0.00000 -0.00392 1.39785 D2000 1.68724 -0.00053 -0.00757 0.00000 -0.00753 1.67970 D2001 -0.04182 -0.00024 -0.00234 0.00000 -0.00238 -0.04420 D2002 2.53010 0.00172 0.01331 0.00000 0.01328 2.54338 D2003 1.91650 -0.00079 -0.00598 0.00000 -0.00607 1.91043 D2004 0.63581 0.00023 0.00255 0.00000 0.00253 0.63835 D2005 0.92128 -0.00016 -0.00104 0.00000 -0.00108 0.92020 D2006 -2.63924 0.00105 0.01507 0.00000 0.01510 -2.62415 D2007 -0.06732 0.00302 0.03071 0.00000 0.03076 -0.03657 D2008 -0.68092 0.00051 0.01143 0.00000 0.01141 -0.66952 D2009 -1.96161 0.00152 0.01996 0.00000 0.02001 -1.94160 D2010 -1.67614 0.00114 0.01637 0.00000 0.01639 -1.65975 D2011 -1.89267 0.00071 0.00847 0.00000 0.00849 -1.88418 D2012 0.67925 0.00268 0.02411 0.00000 0.02415 0.70340 D2013 0.06565 0.00017 0.00483 0.00000 0.00480 0.07045 D2014 -1.21504 0.00118 0.01336 0.00000 0.01340 -1.20164 D2015 -0.92957 0.00080 0.00977 0.00000 0.00978 -0.91979 D2016 -0.81796 0.00050 0.00694 0.00000 0.00680 -0.81117 D2017 1.75396 0.00246 0.02259 0.00000 0.02246 1.77641 D2018 1.14036 -0.00004 0.00331 0.00000 0.00310 1.14346 D2019 -0.14033 0.00097 0.01184 0.00000 0.01171 -0.12862 D2020 0.14514 0.00059 0.00825 0.00000 0.00809 0.15323 D2021 -1.06773 0.00029 0.00470 0.00000 0.00457 -1.06316 D2022 1.50419 0.00225 0.02035 0.00000 0.02023 1.52442 D2023 0.89059 -0.00025 0.00106 0.00000 0.00088 0.89147 D2024 -0.39010 0.00076 0.00959 0.00000 0.00949 -0.38061 D2025 -0.10463 0.00037 0.00600 0.00000 0.00587 -0.09876 D2026 -0.64278 -0.00008 0.00046 0.00000 0.00041 -0.64238 D2027 0.32528 -0.00007 0.00099 0.00000 0.00088 0.32616 D2028 -3.09725 -0.00047 -0.00271 0.00000 -0.00280 -3.10004 D2029 -2.52864 0.00054 0.00834 0.00000 0.00827 -2.52036 D2030 -1.25032 -0.00077 -0.00738 0.00000 -0.00744 -1.25776 D2031 -1.52617 -0.00054 -0.00446 0.00000 -0.00449 -1.53066 D2032 0.89233 0.00062 0.01147 0.00000 0.01118 0.90351 D2033 2.77498 -0.00071 -0.00722 0.00000 -0.00723 2.76775 D2034 1.51531 0.00000 0.00259 0.00000 0.00242 1.51773 D2035 0.06745 -0.00029 -0.00572 0.00000 -0.00563 0.06182 D2036 1.03551 -0.00028 -0.00520 0.00000 -0.00516 1.03036 D2037 -2.38702 -0.00068 -0.00889 0.00000 -0.00883 -2.39585 D2038 -1.81841 0.00032 0.00215 0.00000 0.00224 -1.81617 D2039 -0.54009 -0.00098 -0.01356 0.00000 -0.01348 -0.55357 D2040 -0.81594 -0.00075 -0.01064 0.00000 -0.01052 -0.82646 D2041 1.60256 0.00041 0.00529 0.00000 0.00514 1.60771 D2042 -2.79798 -0.00092 -0.01340 0.00000 -0.01327 -2.81124 D2043 2.22554 -0.00022 -0.00359 0.00000 -0.00362 2.22192 D2044 2.50672 0.00031 0.00206 0.00000 0.00207 2.50880 D2045 -2.80840 0.00032 0.00258 0.00000 0.00255 -2.80585 D2046 0.05226 -0.00008 -0.00111 0.00000 -0.00113 0.05113 D2047 0.62087 0.00093 0.00993 0.00000 0.00994 0.63081 D2048 1.89918 -0.00038 -0.00578 0.00000 -0.00577 1.89341 D2049 1.62333 -0.00015 -0.00286 0.00000 -0.00282 1.62052 D2050 -2.24135 0.00101 0.01307 0.00000 0.01285 -2.22850 D2051 -0.35870 -0.00031 -0.00562 0.00000 -0.00556 -0.36426 D2052 -1.61837 0.00039 0.00418 0.00000 0.00409 -1.61428 D2053 1.81877 -0.00040 -0.00243 0.00000 -0.00240 1.81638 D2054 2.78684 -0.00039 -0.00190 0.00000 -0.00192 2.78491 D2055 -0.63569 -0.00079 -0.00560 0.00000 -0.00560 -0.64129 D2056 -0.06708 0.00022 0.00545 0.00000 0.00547 -0.06161 D2057 1.21123 -0.00109 -0.01027 0.00000 -0.01024 1.20099 D2058 0.93538 -0.00086 -0.00735 0.00000 -0.00729 0.92810 D2059 -2.92930 0.00030 0.00859 0.00000 0.00838 -2.92092 D2060 -1.04665 -0.00103 -0.01011 0.00000 -0.01003 -1.05668 D2061 -2.30632 -0.00032 -0.00030 0.00000 -0.00038 -2.30670 D2062 0.75128 -0.00029 -0.00363 0.00000 -0.00336 0.74792 D2063 1.71934 -0.00028 -0.00311 0.00000 -0.00289 1.71646 D2064 -1.70319 -0.00068 -0.00681 0.00000 -0.00656 -1.70975 D2065 -1.13458 0.00033 0.00424 0.00000 0.00451 -1.13007 D2066 0.14373 -0.00098 -0.01147 0.00000 -0.01121 0.13253 D2067 -0.13211 -0.00075 -0.00856 0.00000 -0.00825 -0.14036 D2068 2.28639 0.00041 0.00738 0.00000 0.00741 2.29381 D2069 -2.11415 -0.00092 -0.01132 0.00000 -0.01099 -2.12514 D2070 2.90937 -0.00021 -0.00151 0.00000 -0.00135 2.90802 D2071 -0.64255 0.00038 0.00656 0.00000 0.00643 -0.63612 D2072 -2.56341 0.00030 0.00515 0.00000 0.00497 -2.55845 D2073 3.07133 -0.00034 -0.00480 0.00000 -0.00490 3.06643 D2074 -1.35077 -0.00010 0.00405 0.00000 0.00392 -1.34685 D2075 0.06911 0.00016 0.00021 0.00000 0.00021 0.06932 D2076 -1.85175 0.00008 -0.00121 0.00000 -0.00125 -1.85300 D2077 -2.50019 -0.00056 -0.01115 0.00000 -0.01112 -2.51131 D2078 -0.63910 -0.00032 -0.00230 0.00000 -0.00230 -0.64140 D2079 2.51297 0.00069 0.00666 0.00000 0.00672 2.51969 D2080 0.59210 0.00060 0.00524 0.00000 0.00526 0.59736 D2081 -0.05634 -0.00003 -0.00470 0.00000 -0.00460 -0.06094 D2082 1.80475 0.00021 0.00415 0.00000 0.00421 1.80896 D2083 1.82303 0.00002 0.00295 0.00000 0.00297 1.82601 D2084 -0.09783 -0.00007 0.00153 0.00000 0.00151 -0.09632 D2085 -0.74627 -0.00070 -0.00841 0.00000 -0.00835 -0.75463 D2086 1.11482 -0.00046 0.00044 0.00000 0.00046 1.11528 D2087 0.76186 -0.00010 -0.00083 0.00000 -0.00033 0.76153 D2088 -1.15900 -0.00018 -0.00225 0.00000 -0.00179 -1.16079 D2089 -1.80744 -0.00082 -0.01219 0.00000 -0.01166 -1.81910 D2090 0.05364 -0.00058 -0.00334 0.00000 -0.00284 0.05081 D2091 -0.45531 0.00044 0.00942 0.00000 0.00939 -0.44592 D2092 -1.59854 0.00068 0.00977 0.00000 0.00968 -1.58886 D2093 -2.81628 0.00066 0.01339 0.00000 0.01339 -2.80289 D2094 -1.02094 0.00052 0.01438 0.00000 0.01438 -1.00656 D2095 2.88110 0.00106 0.01523 0.00000 0.01489 2.89599 D2096 0.05914 0.00042 0.00588 0.00000 0.00562 0.06476 D2097 -1.08408 0.00066 0.00623 0.00000 0.00590 -1.07818 D2098 -2.30182 0.00063 0.00986 0.00000 0.00961 -2.29221 D2099 -0.50649 0.00049 0.01085 0.00000 0.01060 -0.49588 D2100 -2.88763 0.00103 0.01169 0.00000 0.01111 -2.87651 D2101 2.92376 -0.00093 -0.01416 0.00000 -0.01402 2.90974 D2102 1.78054 -0.00069 -0.01381 0.00000 -0.01374 1.76680 D2103 0.56279 -0.00071 -0.01019 0.00000 -0.01003 0.55277 D2104 2.35813 -0.00085 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-1.22815 D2899 0.75784 -0.00189 -0.01883 0.00000 -0.01847 0.73937 D2900 -0.93797 -0.00019 0.00207 0.00000 0.00205 -0.93592 D2901 -0.11864 -0.00034 -0.00011 0.00000 -0.00013 -0.11877 D2902 0.86787 -0.00087 -0.01024 0.00000 -0.01014 0.85772 D2903 -0.28489 -0.00056 -0.00327 0.00000 -0.00324 -0.28812 D2904 1.70250 -0.00221 -0.02357 0.00000 -0.02311 1.67939 D2905 -2.64229 0.00110 0.01491 0.00000 0.01458 -2.62771 D2906 -1.82295 0.00095 0.01273 0.00000 0.01240 -1.81056 D2907 -0.83645 0.00041 0.00259 0.00000 0.00238 -0.83407 D2908 -1.98920 0.00073 0.00956 0.00000 0.00929 -1.97991 D2909 -0.00182 -0.00093 -0.01073 0.00000 -0.01058 -0.01240 D2910 -0.43003 0.00065 0.00408 0.00000 0.00404 -0.42600 D2911 -1.54244 0.00099 0.00823 0.00000 0.00812 -1.53432 D2912 0.87374 0.00061 0.00288 0.00000 0.00273 0.87647 D2913 0.23731 0.00021 0.00072 0.00000 0.00083 0.23814 D2914 -0.01890 0.00053 0.00501 0.00000 0.00496 -0.01393 D2915 -1.72804 0.00126 0.00940 0.00000 0.00919 -1.71885 D2916 0.31501 -0.00057 -0.01193 0.00000 -0.01185 0.30316 D2917 -0.79740 -0.00024 -0.00778 0.00000 -0.00777 -0.80517 D2918 1.61879 -0.00062 -0.01313 0.00000 -0.01316 1.60563 D2919 0.98235 -0.00101 -0.01529 0.00000 -0.01505 0.96730 D2920 0.72615 -0.00070 -0.01100 0.00000 -0.01092 0.71522 D2921 -0.98299 0.00003 -0.00661 0.00000 -0.00670 -0.98969 D2922 1.54538 0.00087 0.01147 0.00000 0.00968 1.55505 Item Value Threshold Converged? Maximum Force 0.017827 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.300723 0.001800 NO RMS Displacement 0.011125 0.001200 NO Predicted change in Energy=-8.582352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.715775 -1.187716 -3.986636 2 34 0 1.970949 -1.245015 -4.401465 3 48 0 1.563244 -3.723825 -3.304396 4 48 0 1.319948 0.548945 -2.357510 5 34 0 5.977814 -4.052065 -3.729046 6 34 0 6.082311 0.688164 -2.515431 7 48 0 4.797806 -4.063729 -0.918965 8 48 0 4.861306 0.035266 0.071964 9 34 0 2.192741 -4.621058 -0.844785 10 34 0 2.125046 -0.003755 0.058431 11 48 0 1.312977 -2.387974 0.783825 12 34 0 6.245765 -2.387854 0.938446 13 48 0 4.690612 -2.787214 3.102339 14 34 0 6.105737 2.016682 1.781002 15 34 0 2.066921 -3.237441 3.451014 16 48 0 1.266164 1.764989 1.756228 17 48 0 1.188166 -1.009202 4.759477 18 34 0 1.927677 1.566181 4.428367 19 34 0 5.835739 -1.195939 5.497685 20 48 0 4.720663 1.256117 4.040208 21 48 0 4.583238 4.108218 0.980371 22 34 0 1.924042 4.555427 1.268013 23 48 0 1.186946 4.690071 -1.364356 24 34 0 5.706966 5.366289 -1.606924 25 48 0 4.546587 2.935552 -2.971318 26 34 0 1.956816 3.219969 -3.480916 27 48 0 -1.621089 -1.208463 -4.156388 28 34 0 -4.463073 -1.340730 -4.626776 29 48 0 -4.823825 -3.783277 -3.531481 30 48 0 -5.060347 0.440819 -2.514476 31 34 0 -1.182816 -3.471216 -3.199243 32 34 0 -1.377531 0.620147 -2.474318 33 48 0 -1.834662 -4.162991 -0.907327 34 48 0 -2.079438 -0.032717 -0.027616 35 34 0 -5.270149 -4.663932 -0.905451 36 34 0 -4.820873 -0.155760 0.043352 37 48 0 -5.584231 -2.530866 0.525341 38 34 0 -1.263304 -2.378019 0.839063 39 48 0 -2.141417 -2.893563 3.133411 40 34 0 -1.353939 1.748801 1.730319 41 34 0 -5.075334 -3.303126 3.243739 42 48 0 -5.505360 1.696012 1.593511 43 48 0 -5.595151 -1.013705 4.414821 44 34 0 -5.192179 1.556106 4.207593 45 34 0 -1.538407 -1.190107 5.230214 46 48 0 -2.167779 1.312341 4.078239 47 48 0 -2.146169 4.094306 1.034830 48 34 0 -4.862027 4.447743 1.087317 49 48 0 -5.309383 4.495284 -1.541144 50 34 0 -1.584988 5.062656 -1.621078 51 48 0 -2.093911 2.916893 -3.209798 52 34 0 -4.779557 3.090228 -3.669456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0060915 0.0043251 0.0043171 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8850.2761642654 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31257 LenP2D= 64457. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 47 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1423.17023183984 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 3 Erem= -1473.46571412623 Crem= 0.000D+00 Matrix for removal 1 Erem= -1481.01570493402 Crem= 0.000D+00 EnCoef did 5 forward-backward iterations Matrix for removal 2 Erem= -1489.15296961939 Crem= 0.000D+00 Matrix for removal 3 Erem= -1490.15010083986 Crem= 0.000D+00 Matrix for removal 5 Erem= -1490.68322856054 Crem= 0.000D+00 Matrix for removal 1 Erem= -1490.98339746069 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.53461596 A.U. after 35 cycles Convg = 0.8125D-08 -V/T = 2.3054 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31257 LenP2D= 64457. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.019906971 0.002610035 -0.015081616 2 34 0.001508870 0.000155266 0.003921502 3 48 -0.005337919 0.007041639 -0.008597233 4 48 -0.019685720 -0.020989026 -0.016280951 5 34 -0.013855600 0.022758623 0.022927056 6 34 0.000062881 -0.001226600 0.017293277 7 48 -0.014813495 -0.011342676 -0.025549309 8 48 0.000652319 -0.001404420 -0.030889229 9 34 -0.002714545 0.004111937 0.012231793 10 34 0.001488707 -0.002807027 -0.008377685 11 48 0.030864606 0.001410424 -0.032170398 12 34 0.001372165 -0.009727688 0.019376411 13 48 -0.009484154 0.018640079 -0.014216532 14 34 0.002521348 0.003558670 0.014017765 15 34 -0.006441630 -0.005849753 0.009323580 16 48 -0.018740985 0.025209384 -0.024419339 17 48 0.000252950 -0.003882621 -0.005262395 18 34 0.002058867 -0.002634180 -0.002655657 19 34 -0.015708063 -0.020180835 0.016841706 20 48 0.020279183 -0.000460420 -0.007161742 21 48 -0.011536364 -0.017873867 -0.012275050 22 34 0.005600055 -0.006363474 0.007724159 23 48 0.002517041 0.003612602 -0.000942052 24 34 0.023689322 0.001411015 0.018376947 25 48 -0.006853958 0.016797158 -0.021280544 26 34 0.011064309 -0.000756569 0.011121131 27 48 -0.007405539 -0.031486586 0.015157589 28 34 -0.000223075 0.005829802 0.000714127 29 48 -0.000620428 0.015290458 -0.002203432 30 48 -0.015616998 -0.027671553 -0.001967271 31 34 0.025148205 -0.031630177 -0.004381138 32 34 0.000985956 0.016836590 -0.004510677 33 48 0.022974783 0.001927210 0.022744138 34 48 0.001511775 -0.002713317 0.004284109 35 34 -0.002099945 -0.020566330 -0.014908592 36 34 -0.007392978 -0.015232233 -0.001105772 37 48 0.031574527 0.009258000 0.005073662 38 34 -0.003748546 -0.005140909 0.009503676 39 48 0.008931202 0.037508723 0.020438081 40 34 -0.005256971 -0.005333868 0.003481607 41 34 -0.004409187 -0.004831767 -0.005059520 42 48 -0.030812372 0.026991271 0.002925017 43 48 0.003732176 -0.002670143 -0.006557117 44 34 0.001638453 0.008919743 -0.007175690 45 34 -0.006683986 -0.004170699 0.004765607 46 48 0.029093728 0.024590021 0.016048774 47 48 -0.031052076 -0.016155652 0.003698370 48 34 0.007158024 -0.001468885 0.010000153 49 48 0.000651685 0.007153537 -0.010148158 50 34 0.005823790 0.008299357 -0.001558342 51 48 -0.034836526 0.010430972 0.003700665 52 34 0.012267164 -0.005781237 0.009044537 ------------------------------------------------------------------- Cartesian Forces: Max 0.037508723 RMS 0.014231493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016573442 RMS 0.001257067 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.912 exceeds DXMaxT= 0.849 scaled by 0.888 Quartic linear search produced a step of 1.77560. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00179580 RMS(Int)= 0.03015627 Iteration 2 RMS(Cart)= 0.00086450 RMS(Int)= 0.02870615 Iteration 3 RMS(Cart)= 0.00076960 RMS(Int)= 0.02741653 Iteration 4 RMS(Cart)= 0.00069151 RMS(Int)= 0.11507230 Iteration 5 RMS(Cart)= 0.01469391 RMS(Int)= 0.11265689 Iteration 6 RMS(Cart)= 0.00092675 RMS(Int)= 0.10859927 Iteration 7 RMS(Cart)= 0.00041542 RMS(Int)= 0.10197292 Iteration 8 RMS(Cart)= 0.00026902 RMS(Int)= 0.09493729 Iteration 9 RMS(Cart)= 0.00027381 RMS(Int)= 0.08800401 Iteration 10 RMS(Cart)= 0.00027253 RMS(Int)= 0.08123881 Iteration 11 RMS(Cart)= 0.00025785 RMS(Int)= 0.07479878 Iteration 12 RMS(Cart)= 0.00022419 RMS(Int)= 0.06904763 Iteration 13 RMS(Cart)= 0.00016764 RMS(Int)= 0.06469607 Iteration 14 RMS(Cart)= 0.00009583 RMS(Int)= 0.06233605 Iteration 15 RMS(Cart)= 0.00004822 RMS(Int)= 0.06121407 Iteration 16 RMS(Cart)= 0.00003329 RMS(Int)= 0.06044283 Iteration 17 RMS(Cart)= 0.00002799 RMS(Int)= 0.05978607 Iteration 18 RMS(Cart)= 0.00002540 RMS(Int)= 0.05917977 Iteration 19 RMS(Cart)= 0.00002385 RMS(Int)= 0.05859935 Iteration 20 RMS(Cart)= 0.00002281 RMS(Int)= 0.05803257 Iteration 21 RMS(Cart)= 0.00002206 RMS(Int)= 0.05747184 Iteration 22 RMS(Cart)= 0.00002149 RMS(Int)= 0.05691132 Iteration 23 RMS(Cart)= 0.00002105 RMS(Int)= 0.05634520 Iteration 24 RMS(Cart)= 0.00002071 RMS(Int)= 0.05576605 Iteration 25 RMS(Cart)= 0.00002047 RMS(Int)= 0.05516183 Iteration 26 RMS(Cart)= 0.00002034 RMS(Int)= 0.05450718 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.05372474 Iteration 28 RMS(Cart)= 0.00002063 RMS(Int)= 0.05217484 Iteration 29 RMS(Cart)= 0.00002251 RMS(Int)= 0.06068440 Iteration 30 RMS(Cart)= 0.00028872 RMS(Int)= 0.06033424 Iteration 31 RMS(Cart)= 0.00006302 RMS(Int)= 0.05321863 Iteration 32 RMS(Cart)= 0.00005758 RMS(Int)= 0.05130573 Iteration 33 RMS(Cart)= 0.00002698 RMS(Int)= 0.05052183 Iteration 34 RMS(Cart)= 0.00002242 RMS(Int)= 0.04987907 Iteration 35 RMS(Cart)= 0.00002071 RMS(Int)= 0.04928580 Iteration 36 RMS(Cart)= 0.00001985 RMS(Int)= 0.04871471 Iteration 37 RMS(Cart)= 0.00001936 RMS(Int)= 0.04815318 Iteration 38 RMS(Cart)= 0.00001907 RMS(Int)= 0.04759318 Iteration 39 RMS(Cart)= 0.00001892 RMS(Int)= 0.04702765 Iteration 40 RMS(Cart)= 0.00001886 RMS(Int)= 0.04644801 Iteration 41 RMS(Cart)= 0.00001889 RMS(Int)= 0.04584024 Iteration 42 RMS(Cart)= 0.00001903 RMS(Int)= 0.04517334 Iteration 43 RMS(Cart)= 0.00001933 RMS(Int)= 0.04434063 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.04153428 Iteration 45 RMS(Cart)= 0.00002553 RMS(Int)= 0.07155244 Iteration 46 RMS(Cart)= 0.00033465 RMS(Int)= 0.07111261 Iteration 47 RMS(Cart)= 0.00007318 RMS(Int)= 0.06401052 Iteration 48 RMS(Cart)= 0.00007289 RMS(Int)= 0.06171274 Iteration 49 RMS(Cart)= 0.00003214 RMS(Int)= 0.06082998 Iteration 50 RMS(Cart)= 0.00002503 RMS(Int)= 0.06015001 Iteration 51 RMS(Cart)= 0.00002243 RMS(Int)= 0.05953765 Iteration 52 RMS(Cart)= 0.00002110 RMS(Int)= 0.05895586 Iteration 53 RMS(Cart)= 0.00002030 RMS(Int)= 0.05838901 Iteration 54 RMS(Cart)= 0.00001976 RMS(Int)= 0.05782825 Iteration 55 RMS(Cart)= 0.00001939 RMS(Int)= 0.05726698 Iteration 56 RMS(Cart)= 0.00001912 RMS(Int)= 0.05669869 Iteration 57 RMS(Cart)= 0.00001895 RMS(Int)= 0.05611480 Iteration 58 RMS(Cart)= 0.00001886 RMS(Int)= 0.05550054 Iteration 59 RMS(Cart)= 0.00001887 RMS(Int)= 0.05482208 Iteration 60 RMS(Cart)= 0.00001904 RMS(Int)= 0.05395612 Iteration 61 RMS(Cart)= 0.00001963 RMS(Int)= 0.04920837 Iteration 62 RMS(Cart)= 0.00002836 RMS(Int)= 0.06390611 Iteration 63 RMS(Cart)= 0.00038286 RMS(Int)= 0.06341118 Iteration 64 RMS(Cart)= 0.00008447 RMS(Int)= 0.05631155 Iteration 65 RMS(Cart)= 0.00011123 RMS(Int)= 0.05227300 Iteration 66 RMS(Cart)= 0.00004329 RMS(Int)= 0.05107111 Iteration 67 RMS(Cart)= 0.00002788 RMS(Int)= 0.05032747 Iteration 68 RMS(Cart)= 0.00002386 RMS(Int)= 0.04969262 Iteration 69 RMS(Cart)= 0.00002210 RMS(Int)= 0.04910129 Iteration 70 RMS(Cart)= 0.00002113 RMS(Int)= 0.04853058 Iteration 71 RMS(Cart)= 0.00002054 RMS(Int)= 0.04796911 Iteration 72 RMS(Cart)= 0.00002016 RMS(Int)= 0.04740938 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.04684472 Iteration 74 RMS(Cart)= 0.00001978 RMS(Int)= 0.04626707 Iteration 75 RMS(Cart)= 0.00001974 RMS(Int)= 0.04566366 Iteration 76 RMS(Cart)= 0.00001980 RMS(Int)= 0.04500724 Iteration 77 RMS(Cart)= 0.00002002 RMS(Int)= 0.04421146 Iteration 78 RMS(Cart)= 0.00002058 RMS(Int)= 0.04240040 Iteration 79 RMS(Cart)= 0.00002325 RMS(Int)= 0.07057057 Iteration 80 RMS(Cart)= 0.00030454 RMS(Int)= 0.07020160 Iteration 81 RMS(Cart)= 0.00006620 RMS(Int)= 0.06309448 Iteration 82 RMS(Cart)= 0.00005394 RMS(Int)= 0.06144557 Iteration 83 RMS(Cart)= 0.00002846 RMS(Int)= 0.06064764 Iteration 84 RMS(Cart)= 0.00002345 RMS(Int)= 0.05999441 Iteration 85 RMS(Cart)= 0.00002145 RMS(Int)= 0.05939418 Iteration 86 RMS(Cart)= 0.00002038 RMS(Int)= 0.05881858 Iteration 87 RMS(Cart)= 0.00001972 RMS(Int)= 0.05825461 Iteration 88 RMS(Cart)= 0.00001928 RMS(Int)= 0.05769433 Iteration 89 RMS(Cart)= 0.00001897 RMS(Int)= 0.05713126 Iteration 90 RMS(Cart)= 0.00001877 RMS(Int)= 0.05655833 Iteration 91 RMS(Cart)= 0.00001865 RMS(Int)= 0.05596523 Iteration 92 RMS(Cart)= 0.00001861 RMS(Int)= 0.05533236 Iteration 93 RMS(Cart)= 0.00001869 RMS(Int)= 0.05460796 Iteration 94 RMS(Cart)= 0.00001898 RMS(Int)= 0.05352655 Iteration 95 RMS(Cart)= 0.00002002 RMS(Int)= 0.05853236 Iteration 96 RMS(Cart)= 0.00022330 RMS(Int)= 0.05833029 Iteration 97 RMS(Cart)= 0.00004808 RMS(Int)= 0.05121199 Iteration 98 RMS(Cart)= 0.00002476 RMS(Int)= 0.05046185 Iteration 99 RMS(Cart)= 0.00002111 RMS(Int)= 0.04983182 Iteration100 RMS(Cart)= 0.00001972 RMS(Int)= 0.04924478 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.01974272 RMS(Int)= 0.11323483 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00492152 RMS(Int)= 0.10604170 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00646475 RMS(Int)= 0.10523656 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24699 0.00211 0.05068 0.00000 0.05126 5.29825 R2 7.75381 -0.00002 -0.00499 0.00000 -0.00397 7.74984 R3 7.83762 -0.00104 -0.01091 0.00000 -0.01112 7.82650 R4 5.93494 -0.01657 -0.12697 0.00000 -0.12501 5.80993 R5 5.19272 -0.00391 -0.04291 0.00000 -0.04099 5.15174 R6 7.94782 -0.00546 -0.01572 0.00000 -0.01805 7.92976 R7 8.01500 -0.00239 0.03093 0.00000 0.03074 8.04574 R8 8.03097 0.00029 0.06265 0.00000 0.06214 8.09311 R9 5.18015 0.00109 0.03040 0.00000 0.03013 5.21028 R10 5.28443 0.00056 0.03289 0.00000 0.03333 5.31775 R11 6.80410 0.00188 0.06900 0.00000 0.06972 6.87382 R12 8.28303 0.00268 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-2.26834 D1872 0.03056 -0.00050 -0.00695 0.00000 -0.00681 0.02376 D1873 0.96687 0.00047 0.01133 0.00000 0.01124 0.97812 D1874 0.11602 0.00182 0.03853 0.00000 0.03831 0.15433 D1875 -0.02581 0.00042 0.00691 0.00000 0.00685 -0.01896 D1876 -1.78632 0.00173 0.01791 0.00000 0.01827 -1.76806 D1877 1.68936 -0.00051 -0.00722 0.00000 -0.00715 1.68221 D1878 0.83850 0.00084 0.01998 0.00000 0.01992 0.85842 D1879 0.69667 -0.00056 -0.01164 0.00000 -0.01154 0.68513 D1880 -1.06384 0.00075 -0.00064 0.00000 -0.00013 -1.06397 D1881 0.54842 0.00042 0.00545 0.00000 0.00555 0.55397 D1882 -0.30243 0.00177 0.03265 0.00000 0.03261 -0.26981 D1883 -0.44426 0.00037 0.00103 0.00000 0.00115 -0.44311 D1884 -2.20478 0.00168 0.01203 0.00000 0.01257 -2.19221 D1885 -0.88770 0.00029 0.00051 0.00000 0.00057 -0.88713 D1886 -1.73855 0.00165 0.02771 0.00000 0.02764 -1.71091 D1887 -1.88038 0.00025 -0.00391 0.00000 -0.00382 -1.88420 D1888 2.64229 0.00156 0.00709 0.00000 0.00759 2.64988 D1889 -0.64620 -0.00021 -0.00836 0.00000 -0.00810 -0.65430 D1890 -1.49705 0.00114 0.01884 0.00000 0.01896 -1.47809 D1891 -1.63888 -0.00026 -0.01278 0.00000 -0.01250 -1.65138 D1892 2.88379 0.00105 -0.00178 0.00000 -0.00108 2.88271 D1893 1.63765 0.00062 0.00021 0.00000 -0.00055 1.63710 D1894 -0.02259 0.00031 0.00891 0.00000 0.00880 -0.01380 D1895 0.58313 0.00012 -0.00071 0.00000 -0.00047 0.58266 D1896 -0.49046 0.00122 0.04031 0.00000 0.04121 -0.44925 D1897 0.94957 0.00011 0.00250 0.00000 0.00243 0.95200 D1898 -1.80872 0.00145 0.03005 0.00000 0.03138 -1.77734 D1899 -1.53755 0.00044 0.00912 0.00000 0.00936 -1.52819 D1900 -1.56845 0.00039 0.01031 0.00000 0.00995 -1.55850 D1901 -0.96272 0.00020 0.00069 0.00000 0.00068 -0.96204 D1902 -2.03631 0.00130 0.04171 0.00000 0.04236 -1.99395 D1903 -0.59629 0.00019 0.00389 0.00000 0.00359 -0.59270 D1904 2.92861 0.00153 0.03145 0.00000 0.03253 2.96114 D1905 -3.08340 0.00052 0.01052 0.00000 0.01052 -3.07289 D1906 -1.76586 0.00117 0.02522 0.00000 0.02484 -1.74102 D1907 -1.16013 0.00098 0.01560 0.00000 0.01558 -1.14456 D1908 -2.23372 0.00208 0.05662 0.00000 0.05725 -2.17647 D1909 -0.79370 0.00097 0.01880 0.00000 0.01848 -0.77522 D1910 2.73119 0.00231 0.04636 0.00000 0.04743 2.77862 D1911 3.00237 0.00130 0.02542 0.00000 0.02541 3.02778 D1912 -0.47763 -0.00013 0.00434 0.00000 0.00401 -0.47362 D1913 0.12810 -0.00032 -0.00528 0.00000 -0.00526 0.12284 D1914 -0.94549 0.00078 0.03574 0.00000 0.03642 -0.90907 D1915 0.49453 -0.00033 -0.00208 0.00000 -0.00235 0.49218 D1916 -2.26376 0.00101 0.02548 0.00000 0.02659 -2.23716 D1917 -1.99258 0.00000 0.00455 0.00000 0.00458 -1.98801 D1918 0.44029 0.00003 0.01197 0.00000 0.01141 0.45170 D1919 1.04601 -0.00017 0.00235 0.00000 0.00215 1.04816 D1920 -0.02758 0.00093 0.04337 0.00000 0.04382 0.01625 D1921 1.41245 -0.00018 0.00555 0.00000 0.00505 1.41749 D1922 -1.34585 0.00116 0.03311 0.00000 0.03400 -1.31185 D1923 -1.07467 0.00015 0.01218 0.00000 0.01198 -1.06269 D1924 -0.95572 -0.00016 -0.00587 0.00000 -0.00584 -0.96156 D1925 0.33547 -0.00116 -0.04454 0.00000 -0.04354 0.29194 D1926 -0.56268 -0.00026 -0.00971 0.00000 -0.00978 -0.57245 D1927 0.01375 -0.00025 -0.01012 0.00000 -0.01011 0.00364 D1928 1.53620 -0.00023 -0.00858 0.00000 -0.00884 1.52736 D1929 1.83111 -0.00205 -0.04840 0.00000 -0.05261 1.77850 D1930 -0.44222 0.00045 -0.00312 0.00000 -0.00290 -0.44513 D1931 0.84897 -0.00055 -0.04179 0.00000 -0.04060 0.80837 D1932 -0.04918 0.00035 -0.00696 0.00000 -0.00684 -0.05601 D1933 0.52725 0.00036 -0.00737 0.00000 -0.00717 0.52007 D1934 2.04970 0.00037 -0.00583 0.00000 -0.00590 2.04380 D1935 2.34461 -0.00144 -0.04565 0.00000 -0.04967 2.29494 D1936 -1.39338 0.00017 -0.00577 0.00000 -0.00528 -1.39866 D1937 -0.10218 -0.00084 -0.04444 0.00000 -0.04298 -0.14516 D1938 -1.00033 0.00006 -0.00961 0.00000 -0.00922 -1.00955 D1939 -0.42390 0.00007 -0.01002 0.00000 -0.00955 -0.43346 D1940 1.09855 0.00009 -0.00848 0.00000 -0.00828 1.09027 D1941 1.39345 -0.00173 -0.04830 0.00000 -0.05205 1.34141 D1942 0.60641 -0.00029 -0.00740 0.00000 -0.00702 0.59940 D1943 1.89761 -0.00129 -0.04607 0.00000 -0.04471 1.85290 D1944 0.99946 -0.00039 -0.01124 0.00000 -0.01095 0.98851 D1945 1.57588 -0.00038 -0.01164 0.00000 -0.01129 1.56460 D1946 3.09833 -0.00037 -0.01011 0.00000 -0.01001 3.08832 D1947 -2.88995 -0.00218 -0.04993 0.00000 -0.05378 -2.94373 D1948 0.80735 -0.00136 -0.02360 0.00000 -0.02330 0.78405 D1949 2.09854 -0.00236 -0.06227 0.00000 -0.06099 2.03755 D1950 1.20040 -0.00146 -0.02744 0.00000 -0.02723 1.17316 D1951 1.77682 -0.00145 -0.02784 0.00000 -0.02757 1.74925 D1952 -2.98391 -0.00144 -0.02631 0.00000 -0.02629 -3.01021 D1953 -2.68901 -0.00325 -0.06612 0.00000 -0.07006 -2.75907 D1954 1.33032 -0.00318 -0.08255 0.00000 -0.08288 1.24743 D1955 1.83928 -0.00172 -0.05726 0.00000 -0.05627 1.78301 D1956 1.16452 -0.00222 -0.05269 0.00000 -0.05326 1.11126 D1957 1.67348 -0.00076 -0.02740 0.00000 -0.02665 1.64683 D1958 0.04006 -0.00182 -0.04454 0.00000 -0.04524 -0.00518 D1959 0.54903 -0.00036 -0.01925 0.00000 -0.01863 0.53040 D1960 -0.76287 -0.00112 -0.01417 0.00000 -0.01653 -0.77940 D1961 -0.25391 0.00034 0.01112 0.00000 0.01008 -0.24383 D1962 -0.44676 -0.00171 -0.03488 0.00000 -0.03610 -0.48287 D1963 0.06220 -0.00025 -0.00959 0.00000 -0.00949 0.05271 D1964 -1.38778 -0.00102 -0.01683 0.00000 -0.01858 -1.40636 D1965 -0.87882 0.00044 0.00846 0.00000 0.00804 -0.87079 D1966 -1.13072 0.00047 0.01844 0.00000 0.01556 -1.11516 D1967 -1.71210 0.00062 0.02328 0.00000 0.02083 -1.69127 D1968 -0.69157 0.00079 0.03124 0.00000 0.02807 -0.66350 D1969 0.57809 0.00063 0.02263 0.00000 0.01968 0.59777 D1970 1.12255 0.00111 0.03498 0.00000 0.03249 1.15504 D1971 0.19318 -0.00144 -0.05120 0.00000 -0.04908 0.14409 D1972 -0.38820 -0.00129 -0.04636 0.00000 -0.04381 -0.43201 D1973 0.63232 -0.00112 -0.03840 0.00000 -0.03657 0.59575 D1974 1.90199 -0.00128 -0.04701 0.00000 -0.04496 1.85702 D1975 2.44645 -0.00080 -0.03466 0.00000 -0.03215 2.41430 D1976 -1.04151 -0.00004 -0.00447 0.00000 -0.00496 -1.04647 D1977 -1.62289 0.00010 0.00037 0.00000 0.00032 -1.62257 D1978 -0.60236 0.00028 0.00833 0.00000 0.00756 -0.59480 D1979 0.66730 0.00012 -0.00027 0.00000 -0.00084 0.66647 D1980 1.21176 0.00060 0.01208 0.00000 0.01198 1.22374 D1981 0.74600 0.00166 0.04022 0.00000 0.03689 0.78288 D1982 0.16462 0.00181 0.04507 0.00000 0.04216 0.20678 D1983 1.18514 0.00198 0.05303 0.00000 0.04940 1.23454 D1984 2.45481 0.00182 0.04442 0.00000 0.04101 2.49581 D1985 2.99927 0.00230 0.05677 0.00000 0.05382 3.05309 D1986 0.50974 -0.00019 -0.01191 0.00000 -0.01191 0.49783 D1987 -0.07164 -0.00005 -0.00707 0.00000 -0.00663 -0.07827 D1988 0.94889 0.00013 0.00089 0.00000 0.00061 0.94949 D1989 2.21855 -0.00003 -0.00771 0.00000 -0.00779 2.21076 D1990 2.76301 0.00045 0.00464 0.00000 0.00503 2.76804 D1991 2.95077 0.00529 0.15964 0.00000 0.15247 3.10323 D1992 -2.10298 0.00526 0.14817 0.00000 0.13346 -1.96952 D1993 3.06645 0.00017 0.01116 0.00000 0.01095 3.07739 D1994 1.86869 0.00043 0.02170 0.00000 0.02133 1.89002 D1995 -1.99751 -0.00012 -0.00028 0.00000 -0.00024 -1.99775 D1996 0.71531 -0.00050 -0.01568 0.00000 -0.01538 0.69993 D1997 -2.98030 0.00055 0.01213 0.00000 0.01221 -2.96809 D1998 2.66994 -0.00093 -0.02223 0.00000 -0.02195 2.64799 D1999 1.39785 -0.00006 -0.00696 0.00000 -0.00679 1.39106 D2000 1.67970 -0.00044 -0.01337 0.00000 -0.01318 1.66652 D2001 -0.04420 -0.00011 -0.00422 0.00000 -0.00410 -0.04830 D2002 2.54338 0.00094 0.02358 0.00000 0.02348 2.56686 D2003 1.91043 -0.00054 -0.01078 0.00000 -0.01068 1.89976 D2004 0.63835 0.00033 0.00450 0.00000 0.00448 0.64283 D2005 0.92020 -0.00005 -0.00192 0.00000 -0.00190 0.91829 D2006 -2.62415 0.00088 0.02681 0.00000 0.02672 -2.59743 D2007 -0.03657 0.00193 0.05461 0.00000 0.05430 0.01773 D2008 -0.66952 0.00045 0.02025 0.00000 0.02014 -0.64937 D2009 -1.94160 0.00132 0.03553 0.00000 0.03530 -1.90630 D2010 -1.65975 0.00094 0.02911 0.00000 0.02891 -1.63084 D2011 -1.88418 0.00053 0.01507 0.00000 0.01490 -1.86928 D2012 0.70340 0.00158 0.04287 0.00000 0.04249 0.74589 D2013 0.07045 0.00010 0.00851 0.00000 0.00833 0.07878 D2014 -1.20164 0.00097 0.02379 0.00000 0.02349 -1.17815 D2015 -0.91979 0.00059 0.01737 0.00000 0.01710 -0.90269 D2016 -0.81117 0.00034 0.01207 0.00000 0.01155 -0.79962 D2017 1.77641 0.00140 0.03987 0.00000 0.03914 1.81555 D2018 1.14346 -0.00009 0.00551 0.00000 0.00498 1.14844 D2019 -0.12862 0.00078 0.02079 0.00000 0.02014 -0.10849 D2020 0.15323 0.00041 0.01437 0.00000 0.01375 0.16698 D2021 -1.06316 0.00031 0.00812 0.00000 0.00770 -1.05546 D2022 1.52442 0.00137 0.03593 0.00000 0.03528 1.55970 D2023 0.89147 -0.00012 0.00157 0.00000 0.00112 0.89259 D2024 -0.38061 0.00075 0.01684 0.00000 0.01628 -0.36433 D2025 -0.09876 0.00037 0.01042 0.00000 0.00989 -0.08887 D2026 -0.64238 -0.00006 0.00072 0.00000 0.00065 -0.64173 D2027 0.32616 -0.00013 0.00156 0.00000 0.00142 0.32759 D2028 -3.10004 -0.00042 -0.00496 0.00000 -0.00504 -3.10508 D2029 -2.52036 0.00043 0.01469 0.00000 0.01436 -2.50600 D2030 -1.25776 -0.00064 -0.01321 0.00000 -0.01309 -1.27085 D2031 -1.53066 -0.00036 -0.00797 0.00000 -0.00792 -1.53857 D2032 0.90351 0.00053 0.01985 0.00000 0.01888 0.92239 D2033 2.76775 -0.00052 -0.01283 0.00000 -0.01261 2.75514 D2034 1.51773 -0.00004 0.00429 0.00000 0.00397 1.52170 D2035 0.06182 -0.00025 -0.01000 0.00000 -0.00967 0.05215 D2036 1.03036 -0.00032 -0.00916 0.00000 -0.00889 1.02146 D2037 -2.39585 -0.00060 -0.01568 0.00000 -0.01535 -2.41120 D2038 -1.81617 0.00025 0.00397 0.00000 0.00405 -1.81212 D2039 -0.55357 -0.00082 -0.02393 0.00000 -0.02340 -0.57697 D2040 -0.82646 -0.00054 -0.01869 0.00000 -0.01823 -0.84469 D2041 1.60771 0.00035 0.00913 0.00000 0.00856 1.61627 D2042 -2.81124 -0.00070 -0.02355 0.00000 -0.02293 -2.83417 D2043 2.22192 -0.00022 -0.00643 0.00000 -0.00635 2.21558 D2044 2.50880 0.00028 0.00368 0.00000 0.00369 2.51248 D2045 -2.80585 0.00021 0.00452 0.00000 0.00446 -2.80139 D2046 0.05113 -0.00007 -0.00200 0.00000 -0.00200 0.04913 D2047 0.63081 0.00078 0.01765 0.00000 0.01740 0.64821 D2048 1.89341 -0.00029 -0.01025 0.00000 -0.01005 1.88336 D2049 1.62052 -0.00002 -0.00500 0.00000 -0.00488 1.61564 D2050 -2.22850 0.00087 0.02281 0.00000 0.02192 -2.20658 D2051 -0.36426 -0.00017 -0.00987 0.00000 -0.00957 -0.37384 D2052 -1.61428 0.00030 0.00725 0.00000 0.00701 -1.60727 D2053 1.81638 -0.00025 -0.00425 0.00000 -0.00415 1.81222 D2054 2.78491 -0.00032 -0.00341 0.00000 -0.00338 2.78153 D2055 -0.64129 -0.00061 -0.00994 0.00000 -0.00984 -0.65113 D2056 -0.06161 0.00024 0.00972 0.00000 0.00956 -0.05205 D2057 1.20099 -0.00083 -0.01819 0.00000 -0.01789 1.18310 D2058 0.92810 -0.00055 -0.01294 0.00000 -0.01272 0.91538 D2059 -2.92092 0.00034 0.01488 0.00000 0.01408 -2.90684 D2060 -1.05668 -0.00071 -0.01781 0.00000 -0.01741 -1.07410 D2061 -2.30670 -0.00023 -0.00068 0.00000 -0.00083 -2.30754 D2062 0.74792 0.00010 -0.00597 0.00000 -0.00556 0.74235 D2063 1.71646 0.00003 -0.00513 0.00000 -0.00479 1.71166 D2064 -1.70975 -0.00025 -0.01165 0.00000 -0.01125 -1.72100 D2065 -1.13007 0.00060 0.00800 0.00000 0.00815 -1.12192 D2066 0.13253 -0.00047 -0.01990 0.00000 -0.01930 0.11323 D2067 -0.14036 -0.00019 -0.01465 0.00000 -0.01413 -0.15449 D2068 2.29381 0.00070 0.01316 0.00000 0.01266 2.30647 D2069 -2.12514 -0.00035 -0.01952 0.00000 -0.01883 -2.14397 D2070 2.90802 0.00013 -0.00239 0.00000 -0.00225 2.90578 D2071 -0.63612 0.00029 0.01141 0.00000 0.01103 -0.62509 D2072 -2.55845 0.00021 0.00882 0.00000 0.00855 -2.54989 D2073 3.06643 -0.00025 -0.00870 0.00000 -0.00901 3.05743 D2074 -1.34685 -0.00010 0.00696 0.00000 0.00667 -1.34018 D2075 0.06932 0.00010 0.00037 0.00000 0.00040 0.06972 D2076 -1.85300 0.00002 -0.00222 0.00000 -0.00208 -1.85508 D2077 -2.51131 -0.00044 -0.01974 0.00000 -0.01964 -2.53095 D2078 -0.64140 -0.00029 -0.00408 0.00000 -0.00396 -0.64536 D2079 2.51969 0.00057 0.01194 0.00000 0.01208 2.53177 D2080 0.59736 0.00049 0.00934 0.00000 0.00960 0.60697 D2081 -0.06094 0.00003 -0.00817 0.00000 -0.00795 -0.06890 D2082 1.80896 0.00018 0.00748 0.00000 0.00772 1.81668 D2083 1.82601 0.00007 0.00528 0.00000 0.00532 1.83132 D2084 -0.09632 -0.00001 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-0.00531 1.00847 D2844 -0.93268 -0.00018 -0.00337 0.00000 -0.00294 -0.93562 D2845 1.72351 -0.00089 -0.03085 0.00000 -0.03012 1.69339 D2846 -0.01546 -0.00016 -0.00744 0.00000 -0.00675 -0.02221 D2847 2.89369 -0.00060 -0.01507 0.00000 -0.01438 2.87931 D2848 2.35869 -0.00046 -0.01979 0.00000 -0.01984 2.33885 D2849 0.74405 -0.00078 -0.03450 0.00000 -0.03397 0.71008 D2850 1.20356 -0.00012 -0.00891 0.00000 -0.00842 1.19514 D2851 -1.21969 0.00020 0.00325 0.00000 0.00318 -1.21651 D2852 1.68946 -0.00025 -0.00438 0.00000 -0.00445 1.68501 D2853 1.15446 -0.00011 -0.00910 0.00000 -0.00991 1.14455 D2854 -0.46018 -0.00042 -0.02381 0.00000 -0.02404 -0.48422 D2855 -0.00067 0.00023 0.00179 0.00000 0.00151 0.00084 D2856 -2.38948 0.00079 0.02268 0.00000 0.02279 -2.36669 D2857 0.51968 0.00034 0.01505 0.00000 0.01516 0.53483 D2858 -0.01533 0.00048 0.01033 0.00000 0.00970 -0.00563 D2859 -1.62997 0.00017 -0.00438 0.00000 -0.00444 -1.63440 D2860 -1.17046 0.00082 0.02122 0.00000 0.02112 -1.14934 D2861 -2.88864 -0.00038 -0.01112 0.00000 -0.01101 -2.89965 D2862 0.02052 -0.00083 -0.01876 0.00000 -0.01864 0.00187 D2863 -0.51449 -0.00068 -0.02348 0.00000 -0.02410 -0.53859 D2864 -2.12913 -0.00100 -0.03819 0.00000 -0.03824 -2.16737 D2865 -1.66962 -0.00035 -0.01259 0.00000 -0.01268 -1.68230 D2866 -0.68878 -0.00009 0.00086 0.00000 0.00104 -0.68774 D2867 2.22037 -0.00054 -0.00677 0.00000 -0.00659 2.21378 D2868 1.68537 -0.00040 -0.01149 0.00000 -0.01205 1.67332 D2869 0.07073 -0.00071 -0.02620 0.00000 -0.02618 0.04454 D2870 0.53023 -0.00006 -0.00061 0.00000 -0.00063 0.52961 D2871 1.74300 0.00120 0.03959 0.00000 0.03772 1.78072 D2872 0.44964 -0.00003 0.01045 0.00000 0.01086 0.46050 D2873 -0.25725 0.00135 0.04555 0.00000 0.04598 -0.21126 D2874 1.52483 -0.00027 -0.00243 0.00000 -0.00243 1.52240 D2875 0.81794 0.00111 0.03268 0.00000 0.03269 0.85063 D2876 -0.01525 0.00002 0.00489 0.00000 0.00510 -0.01015 D2877 -0.72213 0.00140 0.03999 0.00000 0.04022 -0.68191 D2878 -0.23760 -0.00003 0.02200 0.00000 0.02185 -0.21575 D2879 -0.94448 0.00135 0.05710 0.00000 0.05697 -0.88751 D2880 -0.96341 0.00018 0.01128 0.00000 0.01193 -0.95148 D2881 -1.67030 0.00156 0.04639 0.00000 0.04705 -1.62325 D2882 1.68640 0.00021 0.00638 0.00000 0.00638 1.69278 D2883 0.97952 0.00159 0.04148 0.00000 0.04150 1.02101 D2884 -1.72457 -0.00006 -0.00996 0.00000 -0.01039 -1.73496 D2885 0.01347 -0.00001 0.00216 0.00000 0.00210 0.01556 D2886 0.83061 -0.00004 -0.00171 0.00000 -0.00172 0.82889 D2887 1.80711 -0.00045 -0.01949 0.00000 -0.01900 1.78811 D2888 0.66126 -0.00020 -0.00722 0.00000 -0.00699 0.65427 D2889 2.62877 -0.00161 -0.04251 0.00000 -0.04128 2.58749 D2890 -0.62378 -0.00018 0.00839 0.00000 0.00806 -0.61572 D2891 0.19337 -0.00020 0.00452 0.00000 0.00424 0.19761 D2892 1.16986 -0.00062 -0.01326 0.00000 -0.01304 1.15683 D2893 0.02402 -0.00036 -0.00100 0.00000 -0.00103 0.02298 D2894 1.99153 -0.00178 -0.03628 0.00000 -0.03532 1.95621 D2895 -1.87594 0.00013 0.01188 0.00000 0.01149 -1.86445 D2896 -1.05879 0.00011 0.00800 0.00000 0.00767 -1.05112 D2897 -0.08230 -0.00031 -0.00977 0.00000 -0.00960 -0.09190 D2898 -1.22815 -0.00006 0.00249 0.00000 0.00240 -1.22575 D2899 0.73937 -0.00147 -0.03280 0.00000 -0.03189 0.70748 D2900 -0.93592 -0.00010 0.00364 0.00000 0.00360 -0.93231 D2901 -0.11877 -0.00012 -0.00024 0.00000 -0.00022 -0.11899 D2902 0.85772 -0.00054 -0.01801 0.00000 -0.01749 0.84023 D2903 -0.28812 -0.00029 -0.00575 0.00000 -0.00549 -0.29361 D2904 1.67939 -0.00170 -0.04104 0.00000 -0.03978 1.63961 D2905 -2.62771 0.00094 0.02589 0.00000 0.02500 -2.60271 D2906 -1.81056 0.00092 0.02201 0.00000 0.02118 -1.78938 D2907 -0.83407 0.00050 0.00423 0.00000 0.00391 -0.83016 D2908 -1.97991 0.00075 0.01650 0.00000 0.01591 -1.96400 D2909 -0.01240 -0.00066 -0.01879 0.00000 -0.01838 -0.03078 D2910 -0.42600 0.00041 0.00717 0.00000 0.00615 -0.41985 D2911 -1.53432 0.00067 0.01442 0.00000 0.01391 -1.52041 D2912 0.87647 0.00046 0.00484 0.00000 0.00372 0.88019 D2913 0.23814 0.00028 0.00148 0.00000 0.00077 0.23891 D2914 -0.01393 0.00038 0.00881 0.00000 0.00816 -0.00577 D2915 -1.71885 0.00094 0.01632 0.00000 0.01563 -1.70321 D2916 0.30316 -0.00065 -0.02104 0.00000 -0.02207 0.28109 D2917 -0.80517 -0.00039 -0.01379 0.00000 -0.01431 -0.81948 D2918 1.60563 -0.00060 -0.02336 0.00000 -0.02450 1.58113 D2919 0.96730 -0.00078 -0.02673 0.00000 -0.02745 0.93985 D2920 0.71522 -0.00068 -0.01939 0.00000 -0.02006 0.69517 D2921 -0.98969 -0.00012 -0.01189 0.00000 -0.01258 -1.00227 D2922 1.55505 0.00067 0.01718 0.00000 0.01233 1.56738 Item Value Threshold Converged? Maximum Force 0.016573 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.532016 0.001800 NO RMS Displacement 0.019743 0.001200 NO Predicted change in Energy=-3.289960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.765774 3.290457 -2.545558 2 34 0 -2.000736 3.612759 -2.879472 3 48 0 -1.635620 5.014323 -0.533358 4 48 0 -1.367699 0.938223 -2.275396 5 34 0 -5.934582 5.429181 -0.671472 6 34 0 -6.070924 0.899185 -2.443229 7 48 0 -4.849066 3.850585 1.612306 8 48 0 -4.926309 -0.078583 0.052742 9 34 0 -2.206853 4.280868 2.016619 10 34 0 -2.187602 -0.020730 0.053450 11 48 0 -1.354782 1.512221 2.070685 12 34 0 -6.229289 1.401832 2.177263 13 48 0 -4.713784 0.436939 4.176638 14 34 0 -6.091910 -2.704972 0.308390 15 34 0 -2.059200 0.619028 4.711962 16 48 0 -1.307169 -2.504610 0.410293 17 48 0 -1.179529 -1.973719 4.511320 18 34 0 -1.947114 -3.868632 2.722361 19 34 0 -5.792457 -2.237468 5.153768 20 48 0 -4.739397 -3.382205 2.593784 21 48 0 -4.616855 -3.926288 -1.595023 22 34 0 -1.940275 -4.451290 -1.628353 23 48 0 -1.214238 -3.059695 -3.867944 24 34 0 -5.691041 -3.424656 -4.383151 25 48 0 -4.603275 -0.686844 -4.125464 26 34 0 -1.971628 -0.594389 -4.714118 27 48 0 1.632730 3.494951 -2.756095 28 34 0 4.493459 3.810770 -3.030113 29 48 0 4.836236 5.200360 -0.717466 30 48 0 5.088106 1.123297 -2.369388 31 34 0 1.142580 4.984520 -0.662265 32 34 0 1.358453 0.949825 -2.407292 33 48 0 1.865404 4.008622 1.746900 34 48 0 2.097565 0.047252 -0.013156 35 34 0 5.303610 4.509115 1.963821 36 34 0 4.864519 0.134492 0.068721 37 48 0 5.634306 1.813122 1.958162 38 34 0 1.308800 1.483555 2.091596 39 48 0 2.203447 0.492229 4.340193 40 34 0 1.362338 -2.469458 0.345957 41 34 0 5.127210 0.800863 4.602401 42 48 0 5.560433 -2.419876 0.305991 43 48 0 5.593553 -1.773391 4.246144 44 34 0 5.237241 -3.828148 2.612209 45 34 0 1.579250 -2.114383 5.009952 46 48 0 2.216098 -3.510369 2.659468 47 48 0 2.164828 -4.008129 -1.617359 48 34 0 4.934251 -4.314434 -1.743340 49 48 0 5.249467 -2.820176 -3.955672 50 34 0 1.557675 -3.244649 -4.308412 51 48 0 2.102161 -0.572143 -4.403743 52 34 0 4.836577 -0.357915 -4.838789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0059254 0.0042574 0.0042443 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8752.5094160566 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31160 LenP2D= 64046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 6 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 2 forward-backward iterations Matrix for removal 3 Erem= -1430.35214346295 Crem= 0.000D+00 EnCoef did 11 forward-backward iterations Matrix for removal 3 Erem= -1476.60480127516 Crem= 0.000D+00 Matrix for removal 1 Erem= -1481.44357036115 Crem= 0.000D+00 Matrix for removal 3 Erem= -1485.36390039823 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.63019346 A.U. after 31 cycles Convg = 0.9209D-08 -V/T = 2.3057 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31160 LenP2D= 64046. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.020728537 0.001788424 -0.011090228 2 34 0.001612840 0.002243355 0.002985664 3 48 -0.005812555 0.008363189 -0.006822193 4 48 -0.015608897 -0.017284422 -0.014309940 5 34 -0.013296994 0.020599209 0.021561389 6 34 0.000010527 -0.000848629 0.013279411 7 48 -0.014479989 -0.010471634 -0.019734768 8 48 0.000735139 -0.001150200 -0.027090328 9 34 -0.004581033 0.003566084 0.009630336 10 34 0.000658814 -0.000288813 -0.001132196 11 48 0.024094053 0.000427360 -0.022433965 12 34 0.001781874 -0.009944741 0.016748836 13 48 -0.010022358 0.018511667 -0.011928070 14 34 0.001995888 0.003234110 0.011906362 15 34 -0.006958024 -0.003453793 0.008385114 16 48 -0.014389402 0.017435881 -0.019382417 17 48 -0.000712224 -0.005422294 -0.005404912 18 34 0.003843224 -0.002411498 -0.000199405 19 34 -0.013832430 -0.018345511 0.016790819 20 48 0.020144569 -0.001030246 -0.006807993 21 48 -0.010976083 -0.018015133 -0.010601239 22 34 0.004443866 -0.005666173 0.007061700 23 48 0.005098187 0.001170937 -0.003433859 24 34 0.021289093 0.001234882 0.017167062 25 48 -0.007727048 0.016548105 -0.015661809 26 34 0.009616496 0.002029740 0.008662231 27 48 0.005537098 -0.013862078 0.008590777 28 34 0.001955492 0.005697288 0.000597553 29 48 -0.001615322 0.016299914 -0.004172497 30 48 -0.013402416 -0.024890238 -0.003669176 31 34 0.019540912 -0.006493055 0.007694154 32 34 -0.003776932 0.006601797 0.001299333 33 48 0.002175503 -0.016671735 0.011336361 34 48 0.001082731 -0.001460252 0.002240919 35 34 -0.012354314 -0.008804494 -0.014283941 36 34 -0.004700488 0.000976855 0.007074721 37 48 0.024993606 0.000980219 -0.001744202 38 34 0.002245591 0.000290764 0.007546524 39 48 0.000486771 0.021413427 0.012571897 40 34 0.000813967 0.007957680 0.008827030 41 34 -0.005984928 -0.004322252 -0.004422450 42 48 -0.016158535 0.015522641 -0.003893625 43 48 -0.000657362 -0.002908642 -0.006654413 44 34 0.003826620 -0.002144252 -0.006440761 45 34 -0.005803213 -0.004324267 0.003103300 46 48 0.017013739 0.005646311 0.008752870 47 48 -0.020809707 -0.015269040 0.003483083 48 34 0.006145312 -0.004419686 0.005648826 49 48 0.004226960 0.004213664 -0.009933184 50 34 0.005177826 0.006220668 0.002229794 51 48 -0.017209286 0.009908536 0.001665964 52 34 0.009594305 0.001020370 0.004405540 ------------------------------------------------------------------- Cartesian Forces: Max 0.027090328 RMS 0.010756621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015596722 RMS 0.000951964 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.739 exceeds DXMaxT= 0.849 scaled by 0.976 Quartic linear search produced a step of 0.92179. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00668037 RMS(Int)= 0.10453377 Iteration 2 RMS(Cart)= 0.00232588 RMS(Int)= 0.10343463 Iteration 3 RMS(Cart)= 0.00188633 RMS(Int)= 0.10253267 Iteration 4 RMS(Cart)= 0.00536613 RMS(Int)= 0.10036102 Iteration 5 RMS(Cart)= 0.00099684 RMS(Int)= 0.09815223 Iteration 6 RMS(Cart)= 0.00059604 RMS(Int)= 0.09163040 Iteration 7 RMS(Cart)= 0.00063782 RMS(Int)= 0.08532525 Iteration 8 RMS(Cart)= 0.00055065 RMS(Int)= 0.07917835 Iteration 9 RMS(Cart)= 0.00053521 RMS(Int)= 0.07321448 Iteration 10 RMS(Cart)= 0.00048433 RMS(Int)= 0.06761292 Iteration 11 RMS(Cart)= 0.00039338 RMS(Int)= 0.06291290 Iteration 12 RMS(Cart)= 0.00025178 RMS(Int)= 0.05997731 Iteration 13 RMS(Cart)= 0.00012075 RMS(Int)= 0.05867062 Iteration 14 RMS(Cart)= 0.00007358 RMS(Int)= 0.05788858 Iteration 15 RMS(Cart)= 0.00005936 RMS(Int)= 0.05725125 Iteration 16 RMS(Cart)= 0.00005316 RMS(Int)= 0.05667097 Iteration 17 RMS(Cart)= 0.00004971 RMS(Int)= 0.05611799 Iteration 18 RMS(Cart)= 0.00004751 RMS(Int)= 0.05557863 Iteration 19 RMS(Cart)= 0.00004597 RMS(Int)= 0.05504501 Iteration 20 RMS(Cart)= 0.00004485 RMS(Int)= 0.05451142 Iteration 21 RMS(Cart)= 0.00004401 RMS(Int)= 0.05397257 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.05342220 Iteration 23 RMS(Cart)= 0.00004297 RMS(Int)= 0.05285077 Iteration 24 RMS(Cart)= 0.00004275 RMS(Int)= 0.05223996 Iteration 25 RMS(Cart)= 0.00004277 RMS(Int)= 0.05154172 Iteration 26 RMS(Cart)= 0.00004325 RMS(Int)= 0.05052006 Iteration 27 RMS(Cart)= 0.00004523 RMS(Int)= 0.06372482 Iteration 28 RMS(Cart)= 0.00061612 RMS(Int)= 0.06354453 Iteration 29 RMS(Cart)= 0.00012993 RMS(Int)= 0.05686099 Iteration 30 RMS(Cart)= 0.00012266 RMS(Int)= 0.05502256 Iteration 31 RMS(Cart)= 0.00005615 RMS(Int)= 0.05428962 Iteration 32 RMS(Cart)= 0.00004689 RMS(Int)= 0.05368522 Iteration 33 RMS(Cart)= 0.00004347 RMS(Int)= 0.05312508 Iteration 34 RMS(Cart)= 0.00004180 RMS(Int)= 0.05258405 Iteration 35 RMS(Cart)= 0.00004089 RMS(Int)= 0.05205047 Iteration 36 RMS(Cart)= 0.00004040 RMS(Int)= 0.05151691 Iteration 37 RMS(Cart)= 0.00004018 RMS(Int)= 0.05097684 Iteration 38 RMS(Cart)= 0.00004016 RMS(Int)= 0.05042233 Iteration 39 RMS(Cart)= 0.00004032 RMS(Int)= 0.04984059 Iteration 40 RMS(Cart)= 0.00004071 RMS(Int)= 0.04920382 Iteration 41 RMS(Cart)= 0.00004143 RMS(Int)= 0.04842086 Iteration 42 RMS(Cart)= 0.00004297 RMS(Int)= 0.04637114 Iteration 43 RMS(Cart)= 0.00005147 RMS(Int)= 0.06915099 Iteration 44 RMS(Cart)= 0.00080017 RMS(Int)= 0.06879858 Iteration 45 RMS(Cart)= 0.00016494 RMS(Int)= 0.06207150 Iteration 46 RMS(Cart)= 0.00019829 RMS(Int)= 0.05919491 Iteration 47 RMS(Cart)= 0.00007882 RMS(Int)= 0.05823780 Iteration 48 RMS(Cart)= 0.00005640 RMS(Int)= 0.05756348 Iteration 49 RMS(Cart)= 0.00004928 RMS(Int)= 0.05697087 Iteration 50 RMS(Cart)= 0.00004589 RMS(Int)= 0.05641274 Iteration 51 RMS(Cart)= 0.00004392 RMS(Int)= 0.05587092 Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.05533591 Iteration 53 RMS(Cart)= 0.00004178 RMS(Int)= 0.05480126 Iteration 54 RMS(Cart)= 0.00004118 RMS(Int)= 0.05426122 Iteration 55 RMS(Cart)= 0.00004078 RMS(Int)= 0.05370904 Iteration 56 RMS(Cart)= 0.00004056 RMS(Int)= 0.05313436 Iteration 57 RMS(Cart)= 0.00004053 RMS(Int)= 0.05251673 Iteration 58 RMS(Cart)= 0.00004075 RMS(Int)= 0.05179965 Iteration 59 RMS(Cart)= 0.00004147 RMS(Int)= 0.05065748 Iteration 60 RMS(Cart)= 0.00004419 RMS(Int)= 0.06423127 Iteration 61 RMS(Cart)= 0.00064940 RMS(Int)= 0.06399221 Iteration 62 RMS(Cart)= 0.00013704 RMS(Int)= 0.05728112 Iteration 63 RMS(Cart)= 0.00014238 RMS(Int)= 0.05511220 Iteration 64 RMS(Cart)= 0.00005920 RMS(Int)= 0.05435088 Iteration 65 RMS(Cart)= 0.00004834 RMS(Int)= 0.05373764 Iteration 66 RMS(Cart)= 0.00004445 RMS(Int)= 0.05317365 Iteration 67 RMS(Cart)= 0.00004256 RMS(Int)= 0.05263091 Iteration 68 RMS(Cart)= 0.00004152 RMS(Int)= 0.05209691 Iteration 69 RMS(Cart)= 0.00004094 RMS(Int)= 0.05156398 Iteration 70 RMS(Cart)= 0.00004064 RMS(Int)= 0.05102568 Iteration 71 RMS(Cart)= 0.00004056 RMS(Int)= 0.05047458 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.04989923 Iteration 73 RMS(Cart)= 0.00004098 RMS(Int)= 0.04927620 Iteration 74 RMS(Cart)= 0.00004161 RMS(Int)= 0.04853570 Iteration 75 RMS(Cart)= 0.00004288 RMS(Int)= 0.04714887 Iteration 76 RMS(Cart)= 0.00004770 RMS(Int)= 0.06816215 Iteration 77 RMS(Cart)= 0.00072827 RMS(Int)= 0.06788597 Iteration 78 RMS(Cart)= 0.00014908 RMS(Int)= 0.06112954 Iteration 79 RMS(Cart)= 0.00015791 RMS(Int)= 0.05888656 Iteration 80 RMS(Cart)= 0.00006763 RMS(Int)= 0.05805033 Iteration 81 RMS(Cart)= 0.00005240 RMS(Int)= 0.05740820 Iteration 82 RMS(Cart)= 0.00004699 RMS(Int)= 0.05682890 Iteration 83 RMS(Cart)= 0.00004427 RMS(Int)= 0.05627718 Iteration 84 RMS(Cart)= 0.00004266 RMS(Int)= 0.05573824 Iteration 85 RMS(Cart)= 0.00004161 RMS(Int)= 0.05520376 Iteration 86 RMS(Cart)= 0.00004090 RMS(Int)= 0.05466761 Iteration 87 RMS(Cart)= 0.00004043 RMS(Int)= 0.05412378 Iteration 88 RMS(Cart)= 0.00004014 RMS(Int)= 0.05356450 Iteration 89 RMS(Cart)= 0.00004003 RMS(Int)= 0.05297666 Iteration 90 RMS(Cart)= 0.00004011 RMS(Int)= 0.05233132 Iteration 91 RMS(Cart)= 0.00004052 RMS(Int)= 0.05153107 Iteration 92 RMS(Cart)= 0.00004164 RMS(Int)= 0.04923169 Iteration 93 RMS(Cart)= 0.00005011 RMS(Int)= 0.06625664 Iteration 94 RMS(Cart)= 0.00077706 RMS(Int)= 0.06583944 Iteration 95 RMS(Cart)= 0.00016668 RMS(Int)= 0.05910330 Iteration 96 RMS(Cart)= 0.00021540 RMS(Int)= 0.05565872 Iteration 97 RMS(Cart)= 0.00007920 RMS(Int)= 0.05467838 Iteration 98 RMS(Cart)= 0.00005547 RMS(Int)= 0.05400995 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.05342350 Iteration100 RMS(Cart)= 0.00004561 RMS(Int)= 0.05287043 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.01761502 RMS(Int)= 0.09390153 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00638858 RMS(Int)= 0.09422657 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00730265 RMS(Int)= 0.09029877 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29825 0.00078 0.04725 0.00000 0.05306 5.35132 R2 7.74984 -0.00127 -0.00366 0.00000 0.00256 7.75240 R3 7.82650 -0.00147 -0.01025 0.00000 -0.01216 7.81434 R4 5.80993 -0.01560 -0.11523 0.00000 -0.11151 5.69842 R5 5.15174 -0.00265 -0.03778 0.00000 -0.03397 5.11777 R6 7.92976 -0.00618 -0.01664 0.00000 -0.01958 7.91019 R7 8.04574 -0.00279 0.02834 0.00000 0.02106 8.06681 R8 8.09311 0.00037 0.05728 0.00000 0.06135 8.15446 R9 5.21028 -0.00045 0.02777 0.00000 0.03834 5.24862 R10 5.31775 -0.00119 0.03072 0.00000 0.02603 5.34379 R11 6.87382 0.00082 0.06427 0.00000 0.07956 6.95338 R12 8.39197 0.00023 0.10043 0.00000 0.09930 8.49127 R13 7.62579 -0.00091 0.00350 0.00000 -0.00045 7.62533 R14 5.12901 -0.00002 0.03727 0.00000 0.02141 5.15042 R15 8.26410 -0.00020 0.11316 0.00000 0.08007 8.34417 R16 8.00208 0.00094 0.15344 0.00000 0.18256 8.18465 R17 5.25599 0.00203 0.03778 0.00000 0.08192 5.33791 R18 8.12103 -0.00017 0.20208 0.00000 0.15901 8.28004 R19 8.26263 0.00050 0.08220 0.00000 0.09079 8.35342 R20 5.00523 0.00063 0.07457 0.00000 0.07711 5.08234 R21 8.28426 0.00152 0.14533 0.00000 0.14676 8.43101 R22 8.25222 0.00134 0.13385 0.00000 0.12956 8.38177 R23 8.13748 -0.00074 0.07933 0.00000 0.08306 8.22054 R24 7.68367 -0.00092 0.01044 0.00000 0.01056 7.69423 R25 5.56138 -0.00638 -0.04157 0.00000 -0.03712 5.52427 R26 7.50450 0.00304 0.17692 0.00000 0.19475 7.69925 R27 5.15775 0.00178 0.04950 0.00000 0.04960 5.20736 R28 7.99951 0.00180 0.12388 0.00000 0.10102 8.10052 R29 8.20476 0.00181 0.17514 0.00000 0.19272 8.39748 R30 5.63314 -0.01409 -0.11649 0.00000 -0.11633 5.51681 R31 5.50817 -0.00501 -0.03446 0.00000 -0.03364 5.47452 R32 5.17502 -0.00271 -0.03727 0.00000 -0.03056 5.14446 R33 7.98989 -0.00364 0.01832 0.00000 0.01706 8.00696 R34 5.11620 0.00305 0.07374 0.00000 0.07152 5.18772 R35 7.99246 -0.00167 0.00750 0.00000 -0.00466 7.98780 R36 5.41814 -0.00628 -0.04070 0.00000 -0.04030 5.37784 R37 8.07227 0.00039 0.08927 0.00000 0.07888 8.15115 R38 5.17656 0.00013 0.00479 0.00000 0.00652 5.18308 R39 8.31449 0.00049 0.07741 0.00000 0.07337 8.38786 R40 5.47792 -0.00584 -0.04071 0.00000 -0.03631 5.44161 R41 7.86395 -0.00220 0.02910 0.00000 0.02922 7.89317 R42 5.45143 -0.00411 -0.02215 0.00000 -0.01937 5.43205 R43 8.26129 0.00070 0.07164 0.00000 0.06380 8.32508 R44 7.88397 -0.00187 0.03107 0.00000 0.02740 7.91137 R45 7.93139 -0.00189 0.02583 0.00000 0.02619 7.95758 R46 8.00221 -0.00228 0.03287 0.00000 0.03174 8.03395 R47 5.47511 -0.00416 -0.00561 0.00000 -0.01651 5.45860 R48 5.03986 0.00072 0.07992 0.00000 0.07832 5.11817 R49 5.02545 0.00116 0.10719 0.00000 0.10200 5.12744 R50 7.76265 -0.00143 -0.01465 0.00000 -0.00991 7.75274 R51 5.43451 -0.00471 -0.04030 0.00000 -0.03884 5.39567 R52 8.21414 0.00185 0.14143 0.00000 0.14074 8.35488 R53 8.04837 -0.00039 0.08573 0.00000 0.08178 8.13015 R54 7.72398 0.00258 0.16997 0.00000 0.16263 7.88660 R55 8.10761 0.00241 0.14205 0.00000 0.14542 8.25303 R56 5.03389 0.00363 0.15142 0.00000 0.14400 5.17789 R57 8.20499 0.00240 0.23287 0.00000 0.21717 8.42216 R58 5.07956 -0.00099 -0.01138 0.00000 -0.01195 5.06761 R59 5.12898 0.00168 0.05114 0.00000 0.04775 5.17673 R60 8.10916 -0.00133 0.04881 0.00000 0.04141 8.15057 R61 5.75383 -0.01231 -0.08805 0.00000 -0.08711 5.66672 R62 7.81258 -0.00569 -0.02882 0.00000 -0.02878 7.78380 R63 5.17901 -0.00266 -0.02850 0.00000 -0.02789 5.15112 R64 5.10240 -0.00151 -0.01390 0.00000 -0.01197 5.09043 R65 5.18778 -0.00087 0.02771 0.00000 0.02535 5.21313 R66 7.81821 -0.00040 0.08361 0.00000 0.08562 7.90382 R67 5.21501 -0.00125 -0.00054 0.00000 0.00099 5.21600 R68 7.86408 -0.00170 -0.01904 0.00000 -0.01634 7.84774 R69 7.79073 -0.00137 -0.02092 0.00000 -0.02391 7.76682 R70 5.45947 -0.00408 -0.03342 0.00000 -0.03551 5.42396 R71 8.15435 -0.00084 0.06480 0.00000 0.06156 8.21591 R72 8.08033 0.00222 0.13912 0.00000 0.14412 8.22445 R73 5.04654 0.00384 0.08750 0.00000 0.08287 5.12941 R74 8.12445 0.00212 0.22525 0.00000 0.21854 8.34299 R75 8.11190 0.00250 0.17171 0.00000 0.16322 8.27512 R76 5.13375 -0.00102 0.02931 0.00000 0.03315 5.16690 R77 8.09135 -0.00178 0.04200 0.00000 0.04169 8.13304 R78 7.91764 0.00040 0.05712 0.00000 0.05710 7.97473 R79 5.30447 0.00164 0.05955 0.00000 0.05705 5.36152 R80 7.86474 0.00007 0.04301 0.00000 0.03486 7.89960 R81 5.36163 -0.00092 0.00074 0.00000 -0.00157 5.36005 R82 5.66063 -0.01449 -0.11712 0.00000 -0.11448 5.54615 R83 7.98555 0.00137 0.07066 0.00000 0.07029 8.05584 R84 5.15477 0.00129 0.02778 0.00000 0.02439 5.17916 R85 7.90415 -0.00135 0.02584 0.00000 0.03124 7.93539 R86 5.72533 -0.01327 -0.10262 0.00000 -0.10155 5.62378 R87 7.76797 -0.00528 -0.02010 0.00000 -0.02570 7.74227 R88 5.16813 -0.00136 -0.00362 0.00000 -0.00601 5.16212 R89 7.83321 -0.00063 0.04943 0.00000 0.05428 7.88749 R90 5.12927 -0.00019 0.04308 0.00000 0.04594 5.17521 R91 7.87876 -0.00110 0.03393 0.00000 0.02782 7.90658 R92 5.31538 0.00089 0.00724 0.00000 0.01394 5.32932 R93 7.89930 -0.00043 0.03334 0.00000 0.05053 7.94984 R94 5.58837 -0.01265 -0.10821 0.00000 -0.10523 5.48314 R95 5.09898 0.00248 0.07586 0.00000 0.08222 5.18120 R96 5.46343 -0.00072 0.01296 0.00000 0.02756 5.49100 R97 7.86609 -0.00309 0.01030 0.00000 0.04737 7.91346 R98 7.95346 0.00045 0.09779 0.00000 0.06088 8.01434 R99 4.94343 0.00656 0.20956 0.00000 0.30909 5.25252 R100 4.88214 0.00250 0.15158 0.00000 0.13554 5.01768 R101 8.57589 -0.00048 0.24637 0.00000 0.24835 8.82424 R102 8.37181 0.00203 0.19658 0.00000 0.18255 8.55436 R103 8.33975 0.00386 0.26880 0.00000 0.27168 8.61142 R104 5.13950 -0.00122 0.03244 0.00000 0.04031 5.17981 R105 5.34918 -0.00162 0.00622 0.00000 -0.01642 5.33276 R106 8.32654 -0.00016 0.09577 0.00000 0.10484 8.43138 R107 6.99268 -0.00337 0.05390 0.00000 0.13348 7.12616 R108 7.63393 -0.00223 0.07668 0.00000 0.18369 7.81761 R109 5.30658 -0.00598 0.00458 0.00000 0.01914 5.32572 R110 8.29529 -0.00005 0.13305 0.00000 0.14504 8.44033 R111 7.05601 -0.00018 0.08096 0.00000 0.08832 7.14432 R112 7.47650 0.00067 0.07938 0.00000 0.14303 7.61953 R113 4.98977 0.00064 0.00540 0.00000 0.06203 5.05181 R114 8.34521 0.00277 0.23148 0.00000 0.28268 8.62789 R115 8.43733 0.00246 0.25499 0.00000 0.32390 8.76123 R116 8.03818 0.00031 0.13332 0.00000 0.14322 8.18140 R117 7.54211 0.00083 0.11327 0.00000 0.08193 7.62404 R118 5.46232 -0.00390 -0.02315 0.00000 -0.05754 5.40478 R119 5.09838 -0.00185 0.37757 0.00000 0.21379 5.31218 R120 5.03278 0.00118 0.06175 0.00000 0.07288 5.10566 R121 4.94780 0.00024 0.17851 0.00000 0.17858 5.12638 R122 8.20327 0.00202 0.19331 0.00000 0.18682 8.39009 R123 6.57853 -0.00680 0.01636 0.00000 -0.04154 6.53699 R124 8.25217 -0.00088 0.05883 0.00000 0.03663 8.28880 R125 4.92946 0.00135 0.08158 0.00000 0.07419 5.00366 R126 8.28133 0.00396 0.23647 0.00000 0.22617 8.50749 R127 5.23367 0.00238 0.04255 0.00000 0.03298 5.26665 R128 8.34757 -0.00014 0.13584 0.00000 0.11624 8.46381 R129 5.04068 0.00111 0.06493 0.00000 0.06957 5.11026 R130 8.27192 0.00130 0.19765 0.00000 0.20582 8.47774 R131 5.00094 0.00207 0.07060 0.00000 0.07437 5.07532 R132 8.05742 0.00077 0.17080 0.00000 0.16010 8.21752 R133 8.41165 0.00108 0.22608 0.00000 0.23499 8.64663 R134 8.24235 0.00164 0.17342 0.00000 0.16523 8.40757 R135 8.37917 0.00095 0.16564 0.00000 0.15772 8.53689 R136 5.13288 0.00027 0.22398 0.00000 0.21616 5.34904 R137 4.99273 0.00191 0.17618 0.00000 0.17918 5.17191 R138 5.02304 0.00086 0.25778 0.00000 0.26674 5.28978 R139 8.27813 -0.00092 0.08057 0.00000 0.08313 8.36125 R140 5.43565 -0.00276 0.00872 0.00000 0.01793 5.45358 R141 8.58805 0.00469 0.32074 0.00000 0.30816 8.89621 R142 8.03958 0.00014 0.13839 0.00000 0.14709 8.18667 R143 4.94203 0.00026 0.18299 0.00000 0.18342 5.12544 R144 5.57786 -0.00368 -0.02220 0.00000 -0.02542 5.55244 R145 7.70737 -0.00395 -0.09955 0.00000 -0.10423 7.60315 R146 5.22079 -0.00083 -0.00924 0.00000 -0.01109 5.20969 R147 8.20363 -0.00089 0.05290 0.00000 0.04117 8.24480 R148 5.05823 -0.00109 0.26773 0.00000 0.27422 5.33245 R149 4.95170 0.00107 0.08501 0.00000 0.07363 5.02533 R150 4.98944 -0.00010 0.02915 0.00000 0.02903 5.01848 R151 7.54563 0.00132 0.13957 0.00000 0.13594 7.68157 R152 5.14281 0.00040 0.14801 0.00000 0.14790 5.29071 R153 7.99794 0.00057 0.09363 0.00000 0.08978 8.08772 R154 7.96200 0.00017 0.08396 0.00000 0.07024 8.03224 R155 5.40515 -0.00311 -0.01852 0.00000 -0.01957 5.38558 R156 8.11014 0.00062 0.14723 0.00000 0.04236 8.15250 R157 5.00643 -0.00089 0.06938 0.00000 0.06732 5.07375 R158 7.77820 -0.00335 -0.06924 0.00000 -0.06953 7.70867 R159 5.74132 -0.00368 0.00211 0.00000 -0.00206 5.73927 R160 5.30442 -0.00214 -0.03287 0.00000 -0.03797 5.26645 R161 8.13716 0.00456 0.31814 0.00000 0.30838 8.44554 R162 5.27074 0.00147 0.08691 0.00000 0.00545 5.27620 R163 7.65139 -0.00269 -0.08731 0.00000 -0.06706 7.58433 R164 5.40914 -0.00406 -0.03432 0.00000 -0.03466 5.37448 R165 8.36059 -0.00202 0.03314 0.00000 0.03765 8.39825 R166 5.08002 -0.00059 0.03754 0.00000 -0.02663 5.05339 R167 7.35780 -0.00364 -0.10104 0.00000 0.00916 7.36696 R168 5.00442 -0.00029 0.07577 0.00000 0.16782 5.17225 R169 5.15720 0.00002 0.01935 0.00000 0.03160 5.18880 R170 5.24793 0.00173 0.08165 0.00000 0.11320 5.36112 A1 1.94717 -0.00076 -0.02304 0.00000 -0.02265 1.92452 A2 2.18639 -0.00077 -0.00935 0.00000 -0.00892 2.17747 A3 1.69334 0.00046 0.00752 0.00000 0.00858 1.70192 A4 1.77300 0.00042 0.01690 0.00000 0.01787 1.79088 A5 1.59620 0.00002 0.00834 0.00000 0.00803 1.60424 A6 1.26471 -0.00123 -0.03147 0.00000 -0.03152 1.23319 A7 2.36842 -0.00022 0.00090 0.00000 0.00034 2.36876 A8 1.63280 0.00056 0.01522 0.00000 0.01408 1.64688 A9 2.14411 0.00019 0.01424 0.00000 0.01347 2.15758 A10 2.30129 -0.00132 -0.01427 0.00000 -0.01360 2.28770 A11 1.46276 -0.00076 -0.01746 0.00000 -0.01626 1.44649 A12 1.59826 0.00047 0.01075 0.00000 0.01303 1.61129 A13 1.98810 0.00067 0.02649 0.00000 0.02590 2.01400 A14 1.73567 -0.00100 -0.00616 0.00000 -0.00636 1.72930 A15 2.65799 -0.00014 0.00797 0.00000 0.00730 2.66530 A16 1.64124 0.00000 0.00349 0.00000 0.00447 1.64571 A17 2.08317 -0.00004 0.00029 0.00000 0.00087 2.08404 A18 1.75864 -0.00020 0.00800 0.00000 0.00720 1.76585 A19 1.57536 -0.00031 -0.00572 0.00000 -0.00573 1.56963 A20 1.75253 0.00038 -0.00018 0.00000 -0.00132 1.75121 A21 2.39668 0.00164 0.02791 0.00000 0.03533 2.43202 A22 2.47153 0.00008 -0.00119 0.00000 0.00098 2.47250 A23 1.77256 -0.00046 0.00636 0.00000 0.00693 1.77948 A24 2.25778 -0.00039 0.00251 0.00000 0.00413 2.26191 A25 1.67911 -0.00006 0.00007 0.00000 0.00197 1.68108 A26 1.65830 0.00121 0.00640 0.00000 0.01962 1.67792 A27 2.02687 -0.00015 -0.00497 0.00000 -0.00485 2.02202 A28 1.56272 -0.00044 -0.00643 0.00000 -0.00434 1.55838 A29 1.70440 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D1801 -0.45320 0.00032 0.01420 0.00000 0.01187 -0.44133 D1802 -0.45432 0.00006 -0.01148 0.00000 -0.01243 -0.46675 D1803 -1.03061 -0.00008 -0.00912 0.00000 -0.00956 -1.04017 D1804 -0.06614 -0.00081 -0.05165 0.00000 -0.05218 -0.11833 D1805 1.00868 -0.00017 -0.02013 0.00000 -0.02120 0.98748 D1806 1.22972 -0.00041 -0.00477 0.00000 -0.00461 1.22511 D1807 -1.38091 0.00015 0.00512 0.00000 0.00298 -1.37793 D1808 1.71789 -0.00029 -0.02487 0.00000 -0.02440 1.69348 D1809 1.14159 -0.00043 -0.02251 0.00000 -0.02153 1.12006 D1810 2.10606 -0.00116 -0.06504 0.00000 -0.06415 2.04191 D1811 -3.10230 -0.00051 -0.03352 0.00000 -0.03318 -3.13548 D1812 -2.88126 -0.00076 -0.01815 0.00000 -0.01658 -2.89785 D1813 0.79130 -0.00020 -0.00826 0.00000 -0.00900 0.78230 D1814 1.55969 -0.00024 -0.01043 0.00000 -0.01053 1.54916 D1815 0.98339 -0.00038 -0.00807 0.00000 -0.00765 0.97574 D1816 1.94786 -0.00111 -0.05060 0.00000 -0.05028 1.89758 D1817 3.02269 -0.00047 -0.01908 0.00000 -0.01930 3.00339 D1818 -3.03946 -0.00071 -0.00372 0.00000 -0.00271 -3.04217 D1819 0.63310 -0.00016 0.00617 0.00000 0.00488 0.63798 D1820 1.73782 0.00003 -0.00032 0.00000 -0.00140 1.73643 D1821 1.21471 0.00048 0.00952 0.00000 0.01027 1.22499 D1822 -0.95527 0.00339 0.03239 0.00000 0.03310 -0.92217 D1823 -0.03713 0.00008 -0.00080 0.00000 -0.00073 -0.03786 D1824 0.49848 -0.00039 -0.00889 0.00000 -0.00860 0.48989 D1825 -0.02462 0.00006 0.00095 0.00000 0.00307 -0.02155 D1826 -2.19461 0.00297 0.02382 0.00000 0.02590 -2.16871 D1827 -1.27647 -0.00033 -0.00937 0.00000 -0.00793 -1.28440 D1828 0.01408 -0.00039 -0.00591 0.00000 -0.00609 0.00799 D1829 -0.50903 0.00006 0.00393 0.00000 0.00558 -0.50345 D1830 -2.67901 0.00297 0.02680 0.00000 0.02840 -2.65061 D1831 -1.76088 -0.00033 -0.00639 0.00000 -0.00542 -1.76630 D1832 2.64184 -0.00324 -0.02902 0.00000 -0.03118 2.61067 D1833 2.11874 -0.00279 -0.01918 0.00000 -0.01951 2.09923 D1834 -0.05124 0.00012 0.00369 0.00000 0.00332 -0.04793 D1835 0.86689 -0.00319 -0.02950 0.00000 -0.03051 0.83638 D1836 1.76555 0.00101 0.02717 0.00000 0.02828 1.79383 D1837 0.00150 -0.00030 -0.00557 0.00000 -0.00667 -0.00517 D1838 -0.72160 0.00087 0.01542 0.00000 0.01366 -0.70794 D1839 1.60234 0.00011 0.01144 0.00000 0.00822 1.61056 D1840 1.82385 0.00015 0.01125 0.00000 0.01057 1.83442 D1841 0.36914 -0.00044 0.00002 0.00000 -0.00252 0.36663 D1842 -0.13716 -0.00167 -0.03497 0.00000 -0.03635 -0.17351 D1843 -0.86026 -0.00050 -0.01399 0.00000 -0.01602 -0.87628 D1844 1.46368 -0.00127 -0.01797 0.00000 -0.02146 1.44222 D1845 1.68519 -0.00123 -0.01815 0.00000 -0.01911 1.66608 D1846 0.23048 -0.00182 -0.02939 0.00000 -0.03220 0.19829 D1847 -0.98434 -0.00036 -0.01182 0.00000 -0.01275 -0.99709 D1848 -1.70743 0.00080 0.00916 0.00000 0.00758 -1.69985 D1849 0.61651 0.00004 0.00518 0.00000 0.00213 0.61864 D1850 0.83802 0.00008 0.00500 0.00000 0.00448 0.84250 D1851 -0.61669 -0.00051 -0.00624 0.00000 -0.00860 -0.62529 D1852 1.74170 -0.00134 -0.01633 0.00000 -0.01721 1.72450 D1853 1.01861 -0.00017 0.00465 0.00000 0.00312 1.02173 D1854 -2.94064 -0.00093 0.00067 0.00000 -0.00232 -2.94296 D1855 -2.71913 -0.00089 0.00048 0.00000 0.00002 -2.71910 D1856 2.10935 -0.00149 -0.01075 0.00000 -0.01306 2.09629 D1857 0.53380 -0.00079 -0.01182 0.00000 -0.01145 0.52235 D1858 1.50068 -0.00075 -0.01477 0.00000 -0.01378 1.48690 D1859 0.01191 0.00006 0.00589 0.00000 0.00613 0.01805 D1860 2.30401 -0.00182 -0.02291 0.00000 -0.02071 2.28330 D1861 -0.97844 0.00003 0.00394 0.00000 0.00432 -0.97412 D1862 -0.01156 0.00007 0.00098 0.00000 0.00199 -0.00956 D1863 -1.50032 0.00088 0.02164 0.00000 0.02191 -1.47842 D1864 0.79177 -0.00099 -0.00716 0.00000 -0.00494 0.78683 D1865 -0.01416 0.00008 0.00396 0.00000 0.00424 -0.00992 D1866 0.95273 0.00012 0.00101 0.00000 0.00191 0.95464 D1867 -0.53604 0.00093 0.02167 0.00000 0.02182 -0.51422 D1868 1.75605 -0.00095 -0.00713 0.00000 -0.00502 1.75103 D1869 -1.74646 0.00055 0.00482 0.00000 0.00549 -1.74097 D1870 -0.77957 0.00059 0.00187 0.00000 0.00316 -0.77641 D1871 -2.26834 0.00140 0.02253 0.00000 0.02307 -2.24527 D1872 0.02376 -0.00047 -0.00627 0.00000 -0.00377 0.01998 D1873 0.97812 0.00035 0.01036 0.00000 0.00926 0.98738 D1874 0.15433 0.00148 0.03531 0.00000 0.03468 0.18901 D1875 -0.01896 0.00035 0.00631 0.00000 0.00601 -0.01296 D1876 -1.76806 0.00143 0.01684 0.00000 0.01635 -1.75171 D1877 1.68221 -0.00036 -0.00659 0.00000 -0.00774 1.67447 D1878 0.85842 0.00076 0.01836 0.00000 0.01768 0.87610 D1879 0.68513 -0.00036 -0.01064 0.00000 -0.01099 0.67413 D1880 -1.06397 0.00072 -0.00012 0.00000 -0.00065 -1.06462 D1881 0.55397 0.00029 0.00511 0.00000 0.00514 0.55911 D1882 -0.26981 0.00142 0.03006 0.00000 0.03056 -0.23926 D1883 -0.44311 0.00029 0.00106 0.00000 0.00188 -0.44123 D1884 -2.19221 0.00137 0.01159 0.00000 0.01223 -2.17998 D1885 -0.88713 0.00030 0.00053 0.00000 0.00097 -0.88615 D1886 -1.71091 0.00143 0.02548 0.00000 0.02639 -1.68452 D1887 -1.88420 0.00031 -0.00352 0.00000 -0.00229 -1.88649 D1888 2.64988 0.00138 0.00700 0.00000 0.00806 2.65795 D1889 -0.65430 -0.00002 -0.00747 0.00000 -0.00922 -0.66353 D1890 -1.47809 0.00110 0.01748 0.00000 0.01619 -1.46189 D1891 -1.65138 -0.00002 -0.01152 0.00000 -0.01248 -1.66386 D1892 2.88271 0.00106 -0.00099 0.00000 -0.00213 2.88057 D1893 1.63710 0.00071 -0.00050 0.00000 -0.00355 1.63355 D1894 -0.01380 0.00027 0.00811 0.00000 0.00554 -0.00825 D1895 0.58266 0.00047 -0.00043 0.00000 -0.00142 0.58125 D1896 -0.44925 0.00103 0.03799 0.00000 0.03627 -0.41298 D1897 0.95200 0.00003 0.00224 0.00000 0.00219 0.95419 D1898 -1.77734 0.00132 0.02893 0.00000 0.02806 -1.74929 D1899 -1.52819 0.00036 0.00863 0.00000 0.00733 -1.52086 D1900 -1.55850 0.00028 0.00917 0.00000 0.00726 -1.55124 D1901 -0.96204 0.00048 0.00063 0.00000 0.00030 -0.96174 D1902 -1.99395 0.00104 0.03905 0.00000 0.03798 -1.95597 D1903 -0.59270 0.00004 0.00331 0.00000 0.00390 -0.58880 D1904 2.96114 0.00133 0.02999 0.00000 0.02977 2.99091 D1905 -3.07289 0.00038 0.00969 0.00000 0.00904 -3.06385 D1906 -1.74102 0.00081 0.02290 0.00000 0.02069 -1.72033 D1907 -1.14456 0.00102 0.01436 0.00000 0.01373 -1.13083 D1908 -2.17647 0.00157 0.05278 0.00000 0.05141 -2.12506 D1909 -0.77522 0.00057 0.01703 0.00000 0.01733 -0.75789 D1910 2.77862 0.00187 0.04372 0.00000 0.04320 2.82182 D1911 3.02778 0.00091 0.02342 0.00000 0.02247 3.05025 D1912 -0.47362 -0.00009 0.00369 0.00000 -0.00029 -0.47391 D1913 0.12284 0.00011 -0.00484 0.00000 -0.00725 0.11559 D1914 -0.90907 0.00067 0.03357 0.00000 0.03043 -0.87863 D1915 0.49218 -0.00033 -0.00217 0.00000 -0.00364 0.48854 D1916 -2.23716 0.00097 0.02451 0.00000 0.02222 -2.21494 D1917 -1.98801 0.00001 0.00422 0.00000 0.00149 -1.98651 D1918 0.45170 -0.00009 0.01052 0.00000 0.00662 0.45831 D1919 1.04816 0.00011 0.00198 0.00000 -0.00034 1.04781 D1920 0.01625 0.00067 0.04040 0.00000 0.03734 0.05358 D1921 1.41749 -0.00033 0.00465 0.00000 0.00326 1.42076 D1922 -1.31185 0.00097 0.03134 0.00000 0.02913 -1.28272 D1923 -1.06269 0.00001 0.01104 0.00000 0.00840 -1.05429 D1924 -0.96156 -0.00013 -0.00538 0.00000 -0.00372 -0.96528 D1925 0.29194 -0.00081 -0.04013 0.00000 -0.04365 0.24828 D1926 -0.57245 -0.00029 -0.00901 0.00000 -0.01400 -0.58645 D1927 0.00364 -0.00019 -0.00932 0.00000 -0.01086 -0.00722 D1928 1.52736 -0.00010 -0.00815 0.00000 -0.02141 1.50595 D1929 1.77850 -0.00155 -0.04849 0.00000 -0.05015 1.72835 D1930 -0.44513 0.00037 -0.00268 0.00000 -0.00045 -0.44557 D1931 0.80837 -0.00030 -0.03742 0.00000 -0.04038 0.76799 D1932 -0.05601 0.00021 -0.00630 0.00000 -0.01073 -0.06674 D1933 0.52007 0.00032 -0.00661 0.00000 -0.00759 0.51249 D1934 2.04380 0.00040 -0.00544 0.00000 -0.01814 2.02566 D1935 2.29494 -0.00104 -0.04578 0.00000 -0.04688 2.24806 D1936 -1.39866 0.00008 -0.00487 0.00000 -0.00208 -1.40074 D1937 -0.14516 -0.00060 -0.03962 0.00000 -0.04202 -0.18717 D1938 -1.00955 -0.00008 -0.00850 0.00000 -0.01236 -1.02190 D1939 -0.43346 0.00003 -0.00881 0.00000 -0.00922 -0.44268 D1940 1.09027 0.00011 -0.00763 0.00000 -0.01977 1.07050 D1941 1.34141 -0.00133 -0.04798 0.00000 -0.04851 1.29289 D1942 0.59940 -0.00017 -0.00647 0.00000 -0.00644 0.59296 D1943 1.85290 -0.00084 -0.04121 0.00000 -0.04638 1.80652 D1944 0.98851 -0.00033 -0.01009 0.00000 -0.01672 0.97179 D1945 1.56460 -0.00022 -0.01040 0.00000 -0.01358 1.55102 D1946 3.08832 -0.00013 -0.00923 0.00000 -0.02413 3.06419 D1947 -2.94373 -0.00158 -0.04957 0.00000 -0.05287 -2.99660 D1948 0.78405 -0.00107 -0.02148 0.00000 -0.02079 0.76326 D1949 2.03755 -0.00174 -0.05622 0.00000 -0.06073 1.97682 D1950 1.17316 -0.00123 -0.02510 0.00000 -0.03107 1.14209 D1951 1.74925 -0.00112 -0.02541 0.00000 -0.02793 1.72132 D1952 -3.01021 -0.00104 -0.02424 0.00000 -0.03849 -3.04870 D1953 -2.75907 -0.00248 -0.06458 0.00000 -0.06723 -2.82630 D1954 1.24743 -0.00149 -0.07640 0.00000 -0.08975 1.15768 D1955 1.78301 -0.00119 -0.05187 0.00000 -0.05721 1.72580 D1956 1.11126 -0.00085 -0.04909 0.00000 -0.06985 1.04140 D1957 1.64683 -0.00055 -0.02456 0.00000 -0.03731 1.60952 D1958 -0.00518 -0.00070 -0.04170 0.00000 -0.05889 -0.06407 D1959 0.53040 -0.00040 -0.01717 0.00000 -0.02635 0.50405 D1960 -0.77940 -0.00072 -0.01524 0.00000 -0.03689 -0.81629 D1961 -0.24383 -0.00042 0.00929 0.00000 -0.00434 -0.24817 D1962 -0.48287 -0.00061 -0.03328 0.00000 -0.04788 -0.53075 D1963 0.05271 -0.00031 -0.00875 0.00000 -0.01534 0.03737 D1964 -1.40636 -0.00022 -0.01712 0.00000 -0.03869 -1.44505 D1965 -0.87079 0.00008 0.00741 0.00000 -0.00614 -0.87693 D1966 -1.11516 -0.00016 0.01434 0.00000 0.00680 -1.10836 D1967 -1.69127 0.00008 0.01920 0.00000 0.01677 -1.67449 D1968 -0.66350 0.00008 0.02588 0.00000 0.00631 -0.65720 D1969 0.59777 -0.00011 0.01814 0.00000 -0.02054 0.57723 D1970 1.15504 0.00012 0.02995 0.00000 0.01133 1.16637 D1971 0.14409 -0.00109 -0.04525 0.00000 -0.04286 0.10123 D1972 -0.43201 -0.00086 -0.04038 0.00000 -0.03289 -0.46490 D1973 0.59575 -0.00086 -0.03371 0.00000 -0.04336 0.55239 D1974 1.85702 -0.00104 -0.04145 0.00000 -0.07020 1.78682 D1975 2.41430 -0.00081 -0.02964 0.00000 -0.03833 2.37596 D1976 -1.04647 -0.00032 -0.00457 0.00000 -0.00373 -1.05020 D1977 -1.62257 -0.00009 0.00029 0.00000 0.00624 -1.61633 D1978 -0.59480 -0.00009 0.00697 0.00000 -0.00423 -0.59903 D1979 0.66647 -0.00027 -0.00077 0.00000 -0.03107 0.63539 D1980 1.22374 -0.00005 0.01104 0.00000 0.00080 1.22454 D1981 0.78288 0.00047 0.03400 0.00000 0.01045 0.79333 D1982 0.20678 0.00071 0.03886 0.00000 0.02042 0.22720 D1983 1.23454 0.00070 0.04554 0.00000 0.00995 1.24449 D1984 2.49581 0.00052 0.03780 0.00000 -0.01689 2.47892 D1985 3.05309 0.00075 0.04961 0.00000 0.01498 3.06806 D1986 0.49783 -0.00021 -0.01098 0.00000 -0.01209 0.48574 D1987 -0.07827 0.00003 -0.00611 0.00000 -0.00212 -0.08039 D1988 0.94949 0.00002 0.00056 0.00000 -0.01259 0.93690 D1989 2.21076 -0.00016 -0.00718 0.00000 -0.03943 2.17133 D1990 2.76804 0.00007 0.00463 0.00000 -0.00757 2.76047 D1991 3.10323 0.00170 0.14054 0.00000 0.07926 -3.10069 D1992 -1.96952 0.00213 0.12303 0.00000 0.07598 -1.89354 D1993 3.07739 -0.00018 0.01009 0.00000 0.01248 3.08987 D1994 1.89002 -0.00033 0.01966 0.00000 0.01175 1.90177 D1995 -1.99775 -0.00025 -0.00022 0.00000 -0.01412 -2.01186 D1996 0.69993 -0.00039 -0.01417 0.00000 -0.01447 0.68546 D1997 -2.96809 -0.00039 0.01125 0.00000 0.01171 -2.95638 D1998 2.64799 -0.00065 -0.02024 0.00000 -0.01989 2.62810 D1999 1.39106 -0.00001 -0.00626 0.00000 -0.00734 1.38372 D2000 1.66652 -0.00037 -0.01215 0.00000 -0.01060 1.65593 D2001 -0.04830 0.00001 -0.00378 0.00000 -0.00192 -0.05022 D2002 2.56686 0.00001 0.02165 0.00000 0.02426 2.59113 D2003 1.89976 -0.00024 -0.00984 0.00000 -0.00734 1.89241 D2004 0.64283 0.00040 0.00413 0.00000 0.00521 0.64804 D2005 0.91829 0.00003 -0.00175 0.00000 0.00195 0.92025 D2006 -2.59743 0.00061 0.02463 0.00000 0.01977 -2.57766 D2007 0.01773 0.00061 0.05005 0.00000 0.04595 0.06369 D2008 -0.64937 0.00035 0.01857 0.00000 0.01435 -0.63502 D2009 -1.90630 0.00099 0.03254 0.00000 0.02690 -1.87940 D2010 -1.63084 0.00062 0.02665 0.00000 0.02364 -1.60719 D2011 -1.86928 0.00027 0.01374 0.00000 0.01003 -1.85925 D2012 0.74589 0.00027 0.03917 0.00000 0.03621 0.78210 D2013 0.07878 0.00001 0.00768 0.00000 0.00461 0.08339 D2014 -1.17815 0.00065 0.02165 0.00000 0.01716 -1.16099 D2015 -0.90269 0.00029 0.01576 0.00000 0.01390 -0.88878 D2016 -0.79962 0.00006 0.01065 0.00000 0.01464 -0.78498 D2017 1.81555 0.00006 0.03607 0.00000 0.04083 1.85637 D2018 1.14844 -0.00019 0.00459 0.00000 0.00922 1.15766 D2019 -0.10849 0.00045 0.01856 0.00000 0.02177 -0.08671 D2020 0.16698 0.00008 0.01267 0.00000 0.01852 0.18549 D2021 -1.05546 0.00028 0.00709 0.00000 0.00970 -1.04576 D2022 1.55970 0.00028 0.03252 0.00000 0.03589 1.59559 D2023 0.89259 0.00002 0.00103 0.00000 0.00429 0.89688 D2024 -0.36433 0.00066 0.01501 0.00000 0.01684 -0.34750 D2025 -0.08887 0.00029 0.00912 0.00000 0.01358 -0.07529 D2026 -0.64173 -0.00009 0.00060 0.00000 0.00228 -0.63945 D2027 0.32759 -0.00024 0.00131 0.00000 0.00349 0.33107 D2028 -3.10508 -0.00032 -0.00464 0.00000 -0.00395 -3.10903 D2029 -2.50600 0.00023 0.01324 0.00000 0.01610 -2.48989 D2030 -1.27085 -0.00052 -0.01206 0.00000 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0.06583 -2.10615 D2791 -2.66829 0.00026 0.01279 0.00000 0.01768 -2.65061 D2792 -1.11686 0.00068 0.02016 0.00000 0.02413 -1.09273 D2793 -3.05197 0.00042 0.03404 0.00000 0.03854 -3.01343 D2794 -0.59743 0.00092 0.03823 0.00000 0.02344 -0.57399 D2795 -1.64945 0.00156 0.07661 0.00000 0.06095 -1.58849 D2796 -2.14576 0.00058 0.02730 0.00000 0.01280 -2.13296 D2797 -0.59433 0.00100 0.03467 0.00000 0.01925 -0.57508 D2798 -2.52943 0.00074 0.04854 0.00000 0.03366 -2.49578 D2799 -1.50520 -0.00025 -0.00572 0.00000 -0.01242 -1.51762 D2800 -0.36819 -0.00092 -0.03101 0.00000 -0.03646 -0.40465 D2801 -1.49860 -0.00063 0.01489 0.00000 0.00885 -1.48975 D2802 0.47840 0.00001 -0.00548 0.00000 -0.00953 0.46887 D2803 0.08228 0.00001 0.00682 0.00000 0.00222 0.08449 D2804 -0.96411 -0.00066 -0.03158 0.00000 -0.03469 -0.99881 D2805 0.17289 -0.00133 -0.05687 0.00000 -0.05873 0.11416 D2806 -0.95751 -0.00104 -0.01096 0.00000 -0.01343 -0.97094 D2807 1.01948 -0.00040 -0.03133 0.00000 -0.03181 0.98768 D2808 0.62336 -0.00040 -0.01903 0.00000 -0.02006 0.60330 D2809 -0.64366 -0.00035 -0.02201 0.00000 -0.02233 -0.66599 D2810 0.49334 -0.00102 -0.04730 0.00000 -0.04637 0.44698 D2811 -0.63706 -0.00073 -0.00140 0.00000 -0.00107 -0.63813 D2812 1.33994 -0.00009 -0.02177 0.00000 -0.01944 1.32049 D2813 0.94381 -0.00009 -0.00947 0.00000 -0.00770 0.93612 D2814 0.59718 -0.00105 -0.04399 0.00000 -0.04042 0.55676 D2815 1.73419 -0.00172 -0.06928 0.00000 -0.06446 1.66973 D2816 0.60379 -0.00143 -0.02337 0.00000 -0.01916 0.58463 D2817 2.58078 -0.00079 -0.04374 0.00000 -0.03754 2.54325 D2818 2.18466 -0.00079 -0.03144 0.00000 -0.02579 2.15887 D2819 1.19918 -0.00132 -0.02716 0.00000 -0.02507 1.17411 D2820 2.33619 -0.00199 -0.05245 0.00000 -0.04910 2.28708 D2821 1.20578 -0.00169 -0.00655 0.00000 -0.00380 1.20198 D2822 -3.10041 -0.00105 -0.02692 0.00000 -0.02218 -3.12258 D2823 2.78666 -0.00105 -0.01462 0.00000 -0.01043 2.77622 D2824 0.00602 -0.00024 -0.00784 0.00000 -0.00890 -0.00289 D2825 0.80304 0.00082 0.03485 0.00000 0.01879 0.82183 D2826 -0.67569 -0.00065 -0.00254 0.00000 -0.00420 -0.67990 D2827 0.12133 0.00041 0.04015 0.00000 0.02349 0.14482 D2828 -0.92172 0.00039 0.02276 0.00000 0.01389 -0.90783 D2829 -0.12470 0.00145 0.06545 0.00000 0.04158 -0.08311 D2830 1.91364 -0.00180 -0.03070 0.00000 -0.01021 1.90342 D2831 2.71067 -0.00074 0.01199 0.00000 0.01748 2.72815 D2832 0.98809 -0.00047 -0.01092 0.00000 -0.00457 0.98351 D2833 1.78511 0.00060 0.03177 0.00000 0.02312 1.80824 D2834 -0.32072 0.00012 0.01398 0.00000 0.01421 -0.30651 D2835 -1.44371 0.00039 0.02246 0.00000 0.02061 -1.42310 D2836 0.04326 0.00023 0.00650 0.00000 0.00703 0.05029 D2837 0.27880 0.00065 0.01069 0.00000 0.00974 0.28854 D2838 -1.66528 0.00010 0.01288 0.00000 0.01133 -1.65395 D2839 0.96373 -0.00008 -0.01218 0.00000 -0.01182 0.95191 D2840 0.40894 -0.00034 -0.00161 0.00000 -0.00120 0.40774 D2841 -0.71405 -0.00007 0.00688 0.00000 0.00520 -0.70885 D2842 0.77292 -0.00024 -0.00909 0.00000 -0.00839 0.76453 D2843 1.00847 0.00019 -0.00489 0.00000 -0.00568 1.00279 D2844 -0.93562 -0.00036 -0.00271 0.00000 -0.00409 -0.93970 D2845 1.69339 -0.00054 -0.02776 0.00000 -0.02723 1.66615 D2846 -0.02221 0.00007 -0.00622 0.00000 -0.00472 -0.02693 D2847 2.87931 -0.00042 -0.01326 0.00000 -0.00999 2.86933 D2848 2.33885 -0.00031 -0.01829 0.00000 -0.00155 2.33731 D2849 0.71008 -0.00019 -0.03132 0.00000 -0.02641 0.68366 D2850 1.19514 0.00002 -0.00776 0.00000 -0.00262 1.19252 D2851 -1.21651 0.00006 0.00294 0.00000 0.00173 -1.21478 D2852 1.68501 -0.00043 -0.00410 0.00000 -0.00353 1.68148 D2853 1.14455 -0.00032 -0.00913 0.00000 0.00491 1.14946 D2854 -0.48422 -0.00020 -0.02216 0.00000 -0.01996 -0.50419 D2855 0.00084 0.00001 0.00139 0.00000 0.00384 0.00468 D2856 -2.36669 0.00040 0.02101 0.00000 0.02032 -2.34637 D2857 0.53483 -0.00009 0.01397 0.00000 0.01505 0.54989 D2858 -0.00563 0.00001 0.00894 0.00000 0.02349 0.01786 D2859 -1.63440 0.00014 -0.00409 0.00000 -0.00138 -1.63578 D2860 -1.14934 0.00034 0.01947 0.00000 0.02242 -1.12692 D2861 -2.89965 0.00019 -0.01015 0.00000 -0.00993 -2.90957 D2862 0.00187 -0.00030 -0.01719 0.00000 -0.01519 -0.01332 D2863 -0.53859 -0.00020 -0.02222 0.00000 -0.00675 -0.54534 D2864 -2.16737 -0.00007 -0.03525 0.00000 -0.03162 -2.19898 D2865 -1.68230 0.00013 -0.01169 0.00000 -0.00782 -1.69012 D2866 -0.68774 0.00001 0.00096 0.00000 -0.00123 -0.68897 D2867 2.21378 -0.00048 -0.00607 0.00000 -0.00649 2.20729 D2868 1.67332 -0.00038 -0.01111 0.00000 0.00194 1.67526 D2869 0.04454 -0.00025 -0.02414 0.00000 -0.02292 0.02162 D2870 0.52961 -0.00005 -0.00058 0.00000 0.00088 0.53048 D2871 1.78072 0.00099 0.03477 0.00000 0.02457 1.80530 D2872 0.46050 0.00006 0.01001 0.00000 -0.03739 0.42311 D2873 -0.21126 0.00108 0.04239 0.00000 -0.00801 -0.21927 D2874 1.52240 -0.00010 -0.00224 0.00000 -0.02830 1.49410 D2875 0.85063 0.00091 0.03013 0.00000 0.00109 0.85172 D2876 -0.01015 0.00001 0.00470 0.00000 -0.01972 -0.02986 D2877 -0.68191 0.00103 0.03707 0.00000 0.00967 -0.67224 D2878 -0.21575 -0.00071 0.02014 0.00000 -0.01587 -0.23162 D2879 -0.88751 0.00030 0.05252 0.00000 0.01351 -0.87400 D2880 -0.95148 0.00044 0.01100 0.00000 -0.02379 -0.97527 D2881 -1.62325 0.00146 0.04337 0.00000 0.00560 -1.61765 D2882 1.69278 0.00032 0.00588 0.00000 -0.02069 1.67209 D2883 1.02101 0.00134 0.03825 0.00000 0.00870 1.02971 D2884 -1.73496 0.00019 -0.00958 0.00000 -0.01003 -1.74499 D2885 0.01556 -0.00006 0.00193 0.00000 0.00274 0.01831 D2886 0.82889 0.00005 -0.00159 0.00000 -0.00139 0.82750 D2887 1.78811 -0.00018 -0.01751 0.00000 -0.01258 1.77553 D2888 0.65427 0.00001 -0.00645 0.00000 -0.00814 0.64612 D2889 2.58749 -0.00101 -0.03805 0.00000 -0.03267 2.55482 D2890 -0.61572 -0.00053 0.00743 0.00000 0.00849 -0.60723 D2891 0.19761 -0.00041 0.00391 0.00000 0.00436 0.20197 D2892 1.15683 -0.00064 -0.01202 0.00000 -0.00683 1.15000 D2893 0.02298 -0.00045 -0.00095 0.00000 -0.00239 0.02059 D2894 1.95621 -0.00147 -0.03256 0.00000 -0.02692 1.92929 D2895 -1.86445 0.00009 0.01059 0.00000 0.01034 -1.85411 D2896 -1.05112 0.00020 0.00707 0.00000 0.00620 -1.04492 D2897 -0.09190 -0.00003 -0.00885 0.00000 -0.00498 -0.09689 D2898 -1.22575 0.00016 0.00221 0.00000 -0.00055 -1.22629 D2899 0.70748 -0.00086 -0.02940 0.00000 -0.02507 0.68240 D2900 -0.93231 -0.00001 0.00332 0.00000 0.00175 -0.93056 D2901 -0.11899 0.00011 -0.00020 0.00000 -0.00238 -0.12137 D2902 0.84023 -0.00012 -0.01612 0.00000 -0.01357 0.82666 D2903 -0.29361 0.00006 -0.00506 0.00000 -0.00913 -0.30275 D2904 1.63961 -0.00095 -0.03666 0.00000 -0.03366 1.60595 D2905 -2.60271 0.00065 0.02305 0.00000 0.02288 -2.57982 D2906 -1.78938 0.00076 0.01952 0.00000 0.01875 -1.77063 D2907 -0.83016 0.00053 0.00360 0.00000 0.00756 -0.82260 D2908 -1.96400 0.00072 0.01467 0.00000 0.01200 -1.95200 D2909 -0.03078 -0.00030 -0.01694 0.00000 -0.01253 -0.04331 D2910 -0.41985 0.00015 0.00566 0.00000 0.01378 -0.40608 D2911 -1.52041 0.00029 0.01282 0.00000 0.02014 -1.50028 D2912 0.88019 0.00029 0.00343 0.00000 -0.00157 0.87862 D2913 0.23891 0.00039 0.00071 0.00000 0.00371 0.24262 D2914 -0.00577 0.00023 0.00753 0.00000 0.00854 0.00277 D2915 -1.70321 0.00050 0.01441 0.00000 0.01292 -1.69029 D2916 0.28109 -0.00064 -0.02035 0.00000 0.00692 0.28801 D2917 -0.81948 -0.00050 -0.01319 0.00000 0.01328 -0.80620 D2918 1.58113 -0.00051 -0.02258 0.00000 -0.00843 1.57270 D2919 0.93985 -0.00040 -0.02530 0.00000 -0.00315 0.93670 D2920 0.69517 -0.00056 -0.01849 0.00000 0.00168 0.69685 D2921 -1.00227 -0.00029 -0.01160 0.00000 0.00606 -0.99621 D2922 1.56738 0.00044 0.01136 0.00000 0.00205 1.56943 Item Value Threshold Converged? Maximum Force 0.015597 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.342229 0.001800 NO RMS Displacement 0.017615 0.001200 NO Predicted change in Energy=-8.046508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.786617 3.597460 2.125115 2 34 0 1.997923 3.984248 2.429482 3 48 0 1.679730 5.094886 -0.096282 4 48 0 1.394921 1.232558 2.182281 5 34 0 5.873652 5.451786 0.010188 6 34 0 6.046094 1.209083 2.334288 7 48 0 4.891840 3.641723 -2.059219 8 48 0 4.987260 -0.079165 -0.034648 9 34 0 2.217221 4.025080 -2.544727 10 34 0 2.245339 -0.011752 -0.045198 11 48 0 1.402150 1.266656 -2.279083 12 34 0 6.222886 1.141152 -2.331604 13 48 0 4.757764 -0.097565 -4.205186 14 34 0 6.090628 -2.732676 0.031034 15 34 0 2.078443 0.028830 -4.761615 16 48 0 1.357699 -2.575355 -0.091827 17 48 0 1.204443 -2.541396 -4.271403 18 34 0 1.993980 -4.190079 -2.238093 19 34 0 5.789011 -2.850540 -4.796664 20 48 0 4.782593 -3.676506 -2.166358 21 48 0 4.652325 -3.696695 2.094571 22 34 0 1.962466 -4.214150 2.185640 23 48 0 1.225372 -2.588906 4.253812 24 34 0 5.664586 -2.837668 4.757994 25 48 0 4.635382 -0.182604 4.200884 26 34 0 1.959702 -0.001838 4.771308 27 48 0 -1.680045 3.899402 2.361646 28 34 0 -4.563367 4.188655 2.575979 29 48 0 -4.907585 5.320402 0.103341 30 48 0 -5.134089 1.439527 2.292909 31 34 0 -1.138490 5.260433 -0.000558 32 34 0 -1.357573 1.264333 2.309469 33 48 0 -1.889112 3.832663 -2.302780 34 48 0 -2.110089 0.052304 0.015035 35 34 0 -5.296512 4.385564 -2.526746 36 34 0 -4.894605 0.156090 -0.039895 37 48 0 -5.660000 1.593115 -2.239781 38 34 0 -1.337757 1.242931 -2.286873 39 48 0 -2.232201 -0.100077 -4.466941 40 34 0 -1.354480 -2.524934 0.004753 41 34 0 -5.142816 0.211843 -4.720321 42 48 0 -5.589906 -2.555306 -0.015405 43 48 0 -5.557775 -2.330317 -4.073956 44 34 0 -5.244066 -4.246520 -2.219638 45 34 0 -1.580041 -2.761567 -4.769239 46 48 0 -2.229216 -3.889711 -2.304978 47 48 0 -2.175222 -3.843042 2.163640 48 34 0 -4.950066 -4.133768 2.269579 49 48 0 -5.263778 -2.402853 4.283666 50 34 0 -1.551407 -2.756878 4.717019 51 48 0 -2.141416 -0.081719 4.530467 52 34 0 -4.936863 0.247193 4.885114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0057811 0.0041994 0.0041756 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8666.4638126350 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31064 LenP2D= 63667. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 15 forward-backward iterations Restarting incremental Fock formation. EnCoef did 8 forward-backward iterations Matrix for removal 3 Erem= -1436.93204976102 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 3 Erem= -1477.19110563415 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -1481.84046923888 Crem= 0.000D+00 Matrix for removal 3 Erem= -1485.60080616445 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.66955172 A.U. after 35 cycles Convg = 0.6151D-08 -V/T = 2.3059 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31064 LenP2D= 63667. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.020810111 0.001090938 -0.006996801 2 34 0.002618911 0.003617437 0.001920570 3 48 -0.007159493 0.008910920 -0.003617674 4 48 -0.012404783 -0.014204353 -0.012189011 5 34 -0.012503785 0.018288488 0.019611483 6 34 -0.000063147 -0.000449182 0.009790566 7 48 -0.013701535 -0.009572573 -0.014171630 8 48 0.000580162 -0.001006872 -0.023236869 9 34 -0.005413266 0.003498078 0.006519886 10 34 0.000054804 0.001257329 0.003876728 11 48 0.018579363 -0.000502896 -0.015624268 12 34 0.001967726 -0.009541184 0.013744607 13 48 -0.010140870 0.018232922 -0.008831905 14 34 0.001625983 0.002678031 0.009477389 15 34 -0.006974774 -0.001663983 0.007061620 16 48 -0.010947775 0.011608192 -0.015099926 17 48 -0.001951941 -0.007112576 -0.005702831 18 34 0.005114909 -0.002184314 0.001345635 19 34 -0.011934454 -0.016933239 0.015235996 20 48 0.019460235 -0.001171424 -0.005294313 21 48 -0.010481376 -0.017666258 -0.008462794 22 34 0.003495279 -0.004647731 0.005845495 23 48 0.007225978 -0.001275139 -0.004345489 24 34 0.018918595 0.001503934 0.015350035 25 48 -0.007945460 0.015668182 -0.010045811 26 34 0.008352206 0.004338117 0.005602204 27 48 0.016553062 -0.004057216 0.004316337 28 34 0.004420604 0.004519490 -0.000957330 29 48 -0.001763779 0.017336787 -0.006049140 30 48 -0.010004198 -0.018871539 -0.004635498 31 34 0.005533695 0.002748869 0.010652099 32 34 -0.006211756 0.001581586 0.004707105 33 48 -0.005463262 -0.020607985 0.007635968 34 48 0.000500888 -0.001151076 0.001001399 35 34 -0.017874716 -0.001848213 -0.013328382 36 34 -0.002502867 0.008132801 0.011147108 37 48 0.018418149 -0.003714708 -0.006345660 38 34 0.005655170 0.004342004 0.006054896 39 48 -0.005078697 0.010118521 0.008079041 40 34 0.004541538 0.013755021 0.010992142 41 34 -0.006905870 -0.003601767 -0.004312008 42 48 -0.007196785 0.009044466 -0.007536754 43 48 -0.003871825 -0.002788123 -0.006327030 44 34 0.005702701 -0.009613389 -0.006514712 45 34 -0.004738625 -0.003983169 0.001543649 46 48 0.009349819 -0.004799110 0.005868178 47 48 -0.013068523 -0.014845321 0.001263530 48 34 0.005614284 -0.002828735 0.005022483 49 48 0.006641332 -0.005510344 -0.009341238 50 34 0.005013400 0.003937550 0.003992921 51 48 -0.006341939 0.009649488 0.001934178 52 34 0.005896599 0.010293268 -0.000626175 ------------------------------------------------------------------- Cartesian Forces: Max 0.023236869 RMS 0.009305061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014095517 RMS 0.000872575 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00208 0.00393 0.00712 0.01474 0.01533 Eigenvalues --- 0.01632 0.01721 0.01766 0.01840 0.01877 Eigenvalues --- 0.01884 0.01953 0.01989 0.02114 0.02170 Eigenvalues --- 0.02207 0.02212 0.02240 0.02289 0.02319 Eigenvalues --- 0.02369 0.02404 0.02425 0.02477 0.02498 Eigenvalues --- 0.02560 0.02571 0.02624 0.02659 0.02701 Eigenvalues --- 0.02751 0.02769 0.02844 0.02887 0.02985 Eigenvalues --- 0.03007 0.03073 0.03147 0.03166 0.03213 Eigenvalues --- 0.03244 0.03353 0.03492 0.03584 0.03636 Eigenvalues --- 0.03702 0.03769 0.03845 0.03913 0.03935 Eigenvalues --- 0.03995 0.04068 0.04214 0.04256 0.04282 Eigenvalues --- 0.04321 0.04374 0.04513 0.04583 0.04758 Eigenvalues --- 0.04792 0.04984 0.05268 0.05339 0.05415 Eigenvalues --- 0.05609 0.05751 0.05915 0.06016 0.06276 Eigenvalues --- 0.06356 0.06394 0.06592 0.06730 0.07028 Eigenvalues --- 0.07678 0.08741 0.10250 0.12586 0.12852 Eigenvalues --- 0.13291 0.13727 0.14174 0.14810 0.15111 Eigenvalues --- 0.15490 0.15909 0.16154 0.16417 0.16867 Eigenvalues --- 0.17480 0.17590 0.17778 0.17923 0.18074 Eigenvalues --- 0.18231 0.18582 0.18766 0.18892 0.19148 Eigenvalues --- 0.19466 0.19642 0.19739 0.19894 0.20054 Eigenvalues --- 0.20288 0.20467 0.20737 0.20909 0.21293 Eigenvalues --- 0.21501 0.21593 0.22011 0.22365 0.22705 Eigenvalues --- 0.22820 0.23112 0.23250 0.23960 0.23998 Eigenvalues --- 0.24244 0.24397 0.24925 0.25237 0.25394 Eigenvalues --- 0.25612 0.25839 0.26548 0.26851 0.27180 Eigenvalues --- 0.27538 0.27753 0.28016 0.28594 0.28712 Eigenvalues --- 0.29021 0.29435 0.29479 0.29614 0.29829 Eigenvalues --- 0.30260 0.30322 0.30667 0.31188 0.31463 Eigenvalues --- 0.31586 0.32116 0.33970 0.37827 0.61386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-1.29267635D-02. DidBck=F Rises=F RFO-DIIS coefs: 1.45868 -0.45868 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.01164617 RMS(Int)= 0.01326942 Iteration 2 RMS(Cart)= 0.00104356 RMS(Int)= 0.01038971 Iteration 3 RMS(Cart)= 0.00071678 RMS(Int)= 0.00858780 Iteration 4 RMS(Cart)= 0.00052925 RMS(Int)= 0.00747438 Iteration 5 RMS(Cart)= 0.00041145 RMS(Int)= 0.00677916 Iteration 6 RMS(Cart)= 0.00033146 RMS(Int)= 0.00634599 Iteration 7 RMS(Cart)= 0.00027519 RMS(Int)= 0.00608283 Iteration 8 RMS(Cart)= 0.00023465 RMS(Int)= 0.00593339 Iteration 9 RMS(Cart)= 0.00020485 RMS(Int)= 0.00586218 Iteration 10 RMS(Cart)= 0.00014585 RMS(Int)= 0.00584532 Iteration 11 RMS(Cart)= 0.00006471 RMS(Int)= 0.00584390 Iteration 12 RMS(Cart)= 0.00001123 RMS(Int)= 0.00584379 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00584378 Iteration 14 RMS(Cart)= 0.00000090 RMS(Int)= 0.00584378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.35132 -0.00051 0.01176 -0.04853 -0.04013 5.31119 R2 7.75240 -0.00242 0.00057 -0.06942 -0.07305 7.67935 R3 7.81434 -0.00182 -0.00270 -0.07847 -0.08254 7.73179 R4 5.69842 -0.01410 -0.02471 -0.13543 -0.15725 5.54118 R5 5.11777 -0.00156 -0.00753 -0.06482 -0.06886 5.04891 R6 7.91019 -0.00628 -0.00434 -0.09169 -0.09555 7.81463 R7 8.06681 -0.00286 0.00467 -0.06615 -0.05687 8.00994 R8 8.15446 0.00056 0.01359 -0.04510 -0.03367 8.12079 R9 5.24862 -0.00185 0.00850 -0.05483 -0.05307 5.19555 R10 5.34379 -0.00196 0.00577 -0.05691 -0.05347 5.29032 R11 6.95338 -0.00012 0.01763 -0.04173 -0.02608 6.92730 R12 8.49127 -0.00166 0.02200 -0.06941 -0.05180 8.43947 R13 7.62533 -0.00182 -0.00010 -0.06363 -0.06203 7.56331 R14 5.15042 -0.00077 0.00474 -0.04188 -0.03102 5.11940 R15 8.34417 -0.00185 0.01774 -0.05863 -0.03537 8.30879 R16 8.18465 -0.00144 0.04045 -0.08057 -0.04863 8.13601 R17 5.33791 0.00179 0.01815 -0.05080 -0.02772 5.31019 R18 8.28004 -0.00239 0.03523 -0.05653 -0.00939 8.27064 R19 8.35342 -0.00005 0.02012 -0.05462 -0.03588 8.31755 R20 5.08234 0.00000 0.01708 -0.02109 -0.00424 5.07810 R21 8.43101 0.00026 0.03251 -0.03219 0.00120 8.43222 R22 8.38177 0.00021 0.02870 -0.03150 -0.00366 8.37811 R23 8.22054 -0.00168 0.01840 -0.05874 -0.04144 8.17910 R24 7.69423 -0.00117 0.00234 -0.06217 -0.05985 7.63439 R25 5.52427 -0.00573 -0.00822 -0.09275 -0.10101 5.42325 R26 7.69925 0.00109 0.04315 -0.01816 0.01960 7.71885 R27 5.20736 0.00153 0.01099 -0.03434 -0.02933 5.17802 R28 8.10052 0.00071 0.02238 -0.03155 -0.01070 8.08982 R29 8.39748 0.00008 0.04270 -0.03331 0.00497 8.40245 R30 5.51681 -0.01223 -0.02577 -0.12420 -0.14359 5.37322 R31 5.47452 -0.00409 -0.00745 -0.07979 -0.08206 5.39247 R32 5.14446 -0.00175 -0.00677 -0.06661 -0.07038 5.07408 R33 8.00696 -0.00365 0.00378 -0.07374 -0.07191 7.93505 R34 5.18772 0.00145 0.01585 -0.03249 -0.01867 5.16905 R35 7.98780 -0.00228 -0.00103 -0.07737 -0.07636 7.91144 R36 5.37784 -0.00538 -0.00893 -0.09310 -0.09942 5.27842 R37 8.15115 0.00000 0.01748 -0.03906 -0.01812 8.13302 R38 5.18308 0.00133 0.00144 -0.04333 -0.04182 5.14127 R39 8.38786 0.00009 0.01626 -0.05256 -0.03445 8.35341 R40 5.44161 -0.00476 -0.00804 -0.08187 -0.08937 5.35224 R41 7.89317 -0.00218 0.00647 -0.05960 -0.05295 7.84022 R42 5.43205 -0.00345 -0.00429 -0.07418 -0.07730 5.35475 R43 8.32508 0.00033 0.01413 -0.05177 -0.03668 8.28840 R44 7.91137 -0.00199 0.00607 -0.05735 -0.05055 7.86082 R45 7.95758 -0.00196 0.00580 -0.05774 -0.05279 7.90479 R46 8.03395 -0.00237 0.00703 -0.06133 -0.05531 7.97864 R47 5.45860 -0.00481 -0.00366 -0.07891 -0.08007 5.37853 R48 5.11817 -0.00030 0.01735 -0.02243 -0.00361 5.11456 R49 5.12744 -0.00048 0.02260 -0.01577 0.00590 5.13334 R50 7.75274 -0.00126 -0.00220 -0.07134 -0.07410 7.67864 R51 5.39567 -0.00410 -0.00860 -0.08099 -0.08907 5.30660 R52 8.35488 0.00041 0.03118 -0.02909 0.00168 8.35656 R53 8.13015 -0.00157 0.01812 -0.05327 -0.03509 8.09506 R54 7.88660 0.00065 0.03603 -0.02420 0.01106 7.89766 R55 8.25303 0.00096 0.03222 -0.03127 -0.00142 8.25162 R56 5.17789 0.00209 0.03190 -0.00235 0.02860 5.20649 R57 8.42216 -0.00037 0.04811 -0.01433 0.03624 8.45840 R58 5.06761 -0.00024 -0.00265 -0.05368 -0.05280 5.01480 R59 5.17673 0.00115 0.01058 -0.03032 -0.01895 5.15778 R60 8.15057 -0.00236 0.00917 -0.06842 -0.05688 8.09369 R61 5.66672 -0.01130 -0.01930 -0.11894 -0.13736 5.52935 R62 7.78380 -0.00587 -0.00638 -0.08827 -0.09541 7.68839 R63 5.15112 -0.00183 -0.00618 -0.06829 -0.07199 5.07914 R64 5.09043 -0.00087 -0.00265 -0.05595 -0.05754 5.03289 R65 5.21313 -0.00201 0.00562 -0.05247 -0.04642 5.16670 R66 7.90382 -0.00131 0.01897 -0.04894 -0.02861 7.87521 R67 5.21600 -0.00111 0.00022 -0.05020 -0.05032 5.16568 R68 7.84774 -0.00138 -0.00362 -0.07944 -0.08377 7.76397 R69 7.76682 -0.00100 -0.00530 -0.07269 -0.07619 7.69063 R70 5.42396 -0.00340 -0.00787 -0.07920 -0.08514 5.33881 R71 8.21591 -0.00138 0.01364 -0.06232 -0.04862 8.16729 R72 8.22445 0.00086 0.03193 -0.02745 0.00310 8.22755 R73 5.12941 0.00341 0.01836 -0.01516 0.00346 5.13287 R74 8.34299 -0.00046 0.04842 -0.01158 0.03985 8.38284 R75 8.27512 0.00096 0.03616 -0.02644 0.01113 8.28626 R76 5.16690 -0.00204 0.00734 -0.04879 -0.03979 5.12711 R77 8.13304 -0.00243 0.00924 -0.07494 -0.06291 8.07013 R78 7.97473 -0.00064 0.01265 -0.05553 -0.04016 7.93457 R79 5.36152 0.00041 0.01264 -0.04249 -0.02759 5.33393 R80 7.89960 -0.00070 0.00772 -0.05719 -0.04927 7.85033 R81 5.36005 -0.00058 -0.00035 -0.07204 -0.07076 5.28929 R82 5.54615 -0.01274 -0.02536 -0.12367 -0.14788 5.39827 R83 8.05584 0.00147 0.01557 -0.03467 -0.01878 8.03706 R84 5.17916 0.00106 0.00540 -0.04192 -0.03725 5.14191 R85 7.93539 -0.00183 0.00692 -0.07008 -0.06256 7.87283 R86 5.62378 -0.01183 -0.02250 -0.12194 -0.14255 5.48123 R87 7.74227 -0.00543 -0.00569 -0.08319 -0.08950 7.65277 R88 5.16212 -0.00146 -0.00133 -0.05693 -0.05837 5.10375 R89 7.88749 -0.00168 0.01203 -0.06109 -0.04696 7.84052 R90 5.17521 -0.00135 0.01018 -0.04528 -0.03297 5.14225 R91 7.90658 -0.00120 0.00616 -0.06727 -0.05709 7.84949 R92 5.32932 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0.03155 -1.78675 D1763 -0.93444 0.00024 0.00141 0.00344 0.00573 -0.92871 D1764 3.04708 0.00104 0.01147 0.01960 0.03400 3.08108 D1765 -3.02040 0.00026 0.00319 0.00135 0.00554 -3.01486 D1766 -0.75753 0.00038 0.00516 0.00984 0.01593 -0.74159 D1767 -1.69995 0.00043 0.00622 0.01170 0.01836 -1.68159 D1768 -1.99035 0.00110 0.01616 0.02497 0.04268 -1.94768 D1769 -1.10649 0.00058 0.00460 0.01154 0.01686 -1.08964 D1770 2.87502 0.00139 0.01466 0.02770 0.04513 2.92015 D1771 3.09073 0.00060 0.00638 0.00945 0.01667 3.10740 D1772 0.97129 0.00007 0.00139 0.00242 0.00443 0.97572 D1773 0.02887 0.00012 0.00246 0.00428 0.00686 0.03573 D1774 -0.26153 0.00079 0.01239 0.01755 0.03117 -0.23036 D1775 0.62233 0.00027 0.00084 0.00412 0.00535 0.62768 D1776 -1.67934 0.00108 0.01090 0.02028 0.03362 -1.64572 D1777 -1.46364 0.00029 0.00262 0.00203 0.00516 -1.45847 D1778 1.41141 0.00005 0.00135 -0.00103 0.00075 1.41216 D1779 0.46898 0.00010 0.00241 0.00083 0.00318 0.47216 D1780 0.17858 0.00078 0.01235 0.01410 0.02749 0.20607 D1781 1.06244 0.00026 0.00079 0.00068 0.00167 1.06411 D1782 -1.23923 0.00106 0.01085 0.01683 0.02994 -1.20929 D1783 -1.02352 0.00028 0.00257 -0.00142 0.00148 -1.02204 D1784 0.45142 -0.00036 0.00143 0.00306 0.00506 0.45648 D1785 -0.49100 -0.00031 0.00249 0.00492 0.00749 -0.48351 D1786 -0.78141 0.00037 0.01242 0.01819 0.03181 -0.74960 D1787 0.10245 -0.00015 0.00087 0.00476 0.00599 0.10844 D1788 -2.19922 0.00065 0.01093 0.02092 0.03426 -2.16496 D1789 -1.98351 -0.00013 0.00265 0.00267 0.00580 -1.97771 D1790 -0.02975 -0.00016 -0.00239 -0.00343 -0.00621 -0.03595 D1791 -0.60317 -0.00038 -0.00176 -0.00371 -0.00592 -0.60909 D1792 0.31868 -0.00065 -0.01120 -0.01826 -0.03080 0.28787 D1793 1.42448 -0.00024 -0.00434 -0.00403 -0.00885 1.41563 D1794 1.66211 -0.00119 -0.00066 -0.01187 -0.01332 1.64879 D1795 -0.94093 -0.00026 0.00102 0.00074 0.00125 -0.93968 D1796 0.46985 0.00018 -0.00078 -0.00137 -0.00260 0.46725 D1797 -0.10357 -0.00004 -0.00015 -0.00166 -0.00232 -0.10589 D1798 0.81827 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0.00236 0.00449 -0.88167 D1886 -1.68452 0.00118 0.00585 0.01721 0.02389 -1.66062 D1887 -1.88649 0.00031 -0.00051 0.00250 0.00289 -1.88360 D1888 2.65795 0.00123 0.00179 0.00886 0.01168 2.66962 D1889 -0.66353 0.00007 -0.00204 -0.00215 -0.00296 -0.66648 D1890 -1.46189 0.00097 0.00359 0.01270 0.01645 -1.44544 D1891 -1.66386 0.00010 -0.00277 -0.00201 -0.00456 -1.66842 D1892 2.88057 0.00102 -0.00047 0.00435 0.00423 2.88480 D1893 1.63355 0.00078 -0.00079 0.00868 0.00723 1.64078 D1894 -0.00825 0.00021 0.00123 0.00310 0.00436 -0.00389 D1895 0.58125 0.00057 -0.00031 0.00347 0.00329 0.58454 D1896 -0.41298 0.00081 0.00804 0.01328 0.02092 -0.39206 D1897 0.95419 -0.00003 0.00049 0.00113 0.00126 0.95545 D1898 -1.74929 0.00110 0.00622 0.01579 0.02248 -1.72681 D1899 -1.52086 0.00039 0.00162 0.00291 0.00438 -1.51648 D1900 -1.55124 0.00017 0.00161 0.00107 0.00286 -1.54838 D1901 -0.96174 0.00053 0.00007 0.00143 0.00178 -0.95996 D1902 -1.95597 0.00077 0.00841 0.01124 0.01941 -1.93656 D1903 -0.58880 -0.00007 0.00086 -0.00090 -0.00025 -0.58905 D1904 2.99091 0.00106 0.00660 0.01376 0.02097 3.01188 D1905 -3.06385 0.00035 0.00200 0.00087 0.00287 -3.06097 D1906 -1.72033 0.00053 0.00458 0.00973 0.01434 -1.70599 D1907 -1.13083 0.00089 0.00304 0.01009 0.01326 -1.11757 D1908 -2.12506 0.00113 0.01139 0.01990 0.03090 -2.09416 D1909 -0.75789 0.00029 0.00384 0.00776 0.01123 -0.74665 D1910 2.82182 0.00142 0.00957 0.02242 0.03245 2.85427 D1911 3.05025 0.00071 0.00498 0.00953 0.01436 3.06460 D1912 -0.47391 -0.00009 -0.00006 0.00112 0.00127 -0.47264 D1913 0.11559 0.00027 -0.00161 0.00148 0.00019 0.11578 D1914 -0.87863 0.00050 0.00674 0.01129 0.01782 -0.86081 D1915 0.48854 -0.00034 -0.00081 -0.00085 -0.00184 0.48670 D1916 -2.21494 0.00080 0.00492 0.01381 0.01938 -2.19556 D1917 -1.98651 0.00009 0.00033 0.00092 0.00128 -1.98523 D1918 0.45831 -0.00022 0.00147 -0.00090 0.00077 0.45909 D1919 1.04781 0.00014 -0.00008 -0.00053 -0.00030 1.04751 D1920 0.05358 0.00037 0.00827 0.00928 0.01733 0.07091 D1921 1.42076 -0.00047 0.00072 -0.00287 -0.00233 1.41842 D1922 -1.28272 0.00066 0.00645 0.01179 0.01889 -1.26384 D1923 -1.05429 -0.00005 0.00186 -0.00109 0.00079 -1.05350 D1924 -0.96528 -0.00016 -0.00082 -0.00017 -0.00002 -0.96530 D1925 0.24828 -0.00071 -0.00967 -0.01249 -0.02400 0.22428 D1926 -0.58645 -0.00035 -0.00310 -0.00462 -0.00892 -0.59536 D1927 -0.00722 -0.00016 -0.00241 -0.00298 -0.00536 -0.01258 D1928 1.50595 -0.00014 -0.00474 -0.00226 -0.00695 1.49900 D1929 1.72835 -0.00117 -0.01111 -0.02486 -0.03579 1.69256 D1930 -0.44557 0.00027 -0.00010 0.00219 0.00398 -0.44159 D1931 0.76799 -0.00028 -0.00895 -0.01013 -0.02000 0.74799 D1932 -0.06674 0.00008 -0.00238 -0.00226 -0.00492 -0.07166 D1933 0.51249 0.00028 -0.00168 -0.00062 -0.00136 0.51113 D1934 2.02566 0.00029 -0.00402 0.00010 -0.00295 2.02271 D1935 2.24806 -0.00074 -0.01039 -0.02250 -0.03179 2.21627 D1936 -1.40074 -0.00004 -0.00046 0.00401 0.00525 -1.39549 D1937 -0.18717 -0.00059 -0.00931 -0.00830 -0.01873 -0.20591 D1938 -1.02190 -0.00022 -0.00274 -0.00044 -0.00365 -1.02555 D1939 -0.44268 -0.00003 -0.00204 0.00120 -0.00009 -0.44277 D1940 1.07050 -0.00002 -0.00438 0.00192 -0.00168 1.06881 D1941 1.29289 -0.00105 -0.01075 -0.02068 -0.03052 1.26237 D1942 0.59296 -0.00013 -0.00143 0.00192 0.00156 0.59452 D1943 1.80652 -0.00068 -0.01027 -0.01040 -0.02242 1.78410 D1944 0.97179 -0.00032 -0.00370 -0.00254 -0.00734 0.96445 D1945 1.55102 -0.00013 -0.00301 -0.00090 -0.00378 1.54724 D1946 3.06419 -0.00011 -0.00535 -0.00017 -0.00537 3.05882 D1947 -2.99660 -0.00114 -0.01171 -0.02278 -0.03421 -3.03081 D1948 0.76326 -0.00089 -0.00461 -0.00877 -0.01214 0.75112 D1949 1.97682 -0.00144 -0.01346 -0.02109 -0.03612 1.94069 D1950 1.14209 -0.00108 -0.00688 -0.01323 -0.02104 1.12105 D1951 1.72132 -0.00089 -0.00619 -0.01158 -0.01748 1.70384 D1952 -3.04870 -0.00087 -0.00853 -0.01086 -0.01907 -3.06777 D1953 -2.82630 -0.00190 -0.01489 -0.03347 -0.04791 -2.87421 D1954 1.15768 -0.00076 -0.01989 -0.03146 -0.04508 1.11260 D1955 1.72580 -0.00105 -0.01268 -0.01955 -0.02696 1.69884 D1956 1.04140 -0.00010 -0.01548 -0.02072 -0.03504 1.00637 D1957 1.60952 -0.00039 -0.00827 -0.00882 -0.01691 1.59261 D1958 -0.06407 -0.00009 -0.01305 -0.02618 -0.04086 -0.10493 D1959 0.50405 -0.00038 -0.00584 -0.01428 -0.02273 0.48131 D1960 -0.81629 -0.00035 -0.00817 -0.01734 -0.02986 -0.84615 D1961 -0.24817 -0.00064 -0.00096 -0.00544 -0.01173 -0.25990 D1962 -0.53075 0.00005 -0.01061 -0.01865 -0.03084 -0.56159 D1963 0.03737 -0.00024 -0.00340 -0.00675 -0.01272 0.02465 D1964 -1.44505 0.00042 -0.00857 -0.01338 -0.02738 -1.47243 D1965 -0.87693 0.00013 -0.00136 -0.00148 -0.00925 -0.88619 D1966 -1.10836 -0.00059 0.00151 -0.00939 -0.01326 -1.12162 D1967 -1.67449 -0.00017 0.00372 -0.00500 -0.00648 -1.68098 D1968 -0.65720 -0.00045 0.00140 -0.00879 -0.01367 -0.67087 D1969 0.57723 -0.00065 -0.00455 -0.00993 -0.01944 0.55779 D1970 1.16637 -0.00079 0.00251 -0.01037 -0.01317 1.15320 D1971 0.10123 -0.00102 -0.00950 -0.01876 -0.02962 0.07161 D1972 -0.46490 -0.00061 -0.00729 -0.01437 -0.02284 -0.48774 D1973 0.55239 -0.00088 -0.00961 -0.01816 -0.03003 0.52236 D1974 1.78682 -0.00108 -0.01555 -0.01929 -0.03580 1.75102 D1975 2.37596 -0.00123 -0.00849 -0.01974 -0.02953 2.34644 D1976 -1.05020 -0.00056 -0.00083 -0.00783 -0.01099 -1.06119 D1977 -1.61633 -0.00015 0.00138 -0.00344 -0.00421 -1.62054 D1978 -0.59903 -0.00043 -0.00094 -0.00723 -0.01140 -0.61044 D1979 0.63539 -0.00062 -0.00688 -0.00836 -0.01717 0.61822 D1980 1.22454 -0.00077 0.00018 -0.00881 -0.01090 1.21364 D1981 0.79333 -0.00014 0.00231 0.01286 -0.01012 0.78321 D1982 0.22720 0.00027 0.00452 0.01724 -0.00334 0.22386 D1983 1.24449 0.00000 0.00220 0.01345 -0.01053 1.23396 D1984 2.47892 -0.00020 -0.00374 0.01232 -0.01630 2.46262 D1985 3.06806 -0.00035 0.00332 0.01188 -0.01003 3.05804 D1986 0.48574 -0.00034 -0.00268 -0.00362 -0.00679 0.47895 D1987 -0.08039 0.00008 -0.00047 0.00077 -0.00001 -0.08040 D1988 0.93690 -0.00020 -0.00279 -0.00302 -0.00720 0.92970 D1989 2.17133 -0.00040 -0.00874 -0.00415 -0.01297 2.15836 D1990 2.76047 -0.00055 -0.00168 -0.00460 -0.00670 2.75378 D1991 -3.10069 0.00065 0.01756 0.04724 0.00425 -3.09644 D1992 -1.89354 0.00072 0.01683 0.03913 0.00462 -1.88891 D1993 3.08987 -0.00030 0.00276 0.00470 0.00744 3.09731 D1994 1.90177 -0.00075 0.00260 0.00597 0.00865 1.91042 D1995 -2.01186 -0.00039 -0.00313 -0.00175 -0.00772 -2.01959 D1996 0.68546 -0.00035 -0.00321 -0.00635 -0.00910 0.67636 D1997 -2.95638 -0.00089 0.00260 -0.00572 -0.00039 -2.95677 D1998 2.62810 -0.00045 -0.00441 -0.01149 -0.01455 2.61355 D1999 1.38372 -0.00004 -0.00163 -0.00391 -0.00528 1.37844 D2000 1.65593 -0.00039 -0.00235 -0.00626 -0.00766 1.64827 D2001 -0.05022 -0.00002 -0.00043 -0.00096 -0.00107 -0.05130 D2002 2.59113 -0.00055 0.00538 -0.00033 0.00764 2.59876 D2003 1.89241 -0.00011 -0.00163 -0.00610 -0.00652 1.88590 D2004 0.64804 0.00029 0.00115 0.00148 0.00275 0.65079 D2005 0.92025 -0.00005 0.00043 -0.00087 0.00037 0.92061 D2006 -2.57766 0.00025 0.00438 0.01079 0.01314 -2.56452 D2007 0.06369 -0.00028 0.01018 0.01142 0.02185 0.08554 D2008 -0.63502 0.00015 0.00318 0.00565 0.00770 -0.62733 D2009 -1.87940 0.00056 0.00596 0.01323 0.01696 -1.86244 D2010 -1.60719 0.00021 0.00524 0.01088 0.01458 -1.59261 D2011 -1.85925 0.00006 0.00222 0.00496 0.00672 -1.85253 D2012 0.78210 -0.00048 0.00802 0.00559 0.01543 0.79753 D2013 0.08339 -0.00004 0.00102 -0.00018 0.00128 0.08466 D2014 -1.16099 0.00037 0.00380 0.00740 0.01055 -1.15044 D2015 -0.88878 0.00002 0.00308 0.00505 0.00816 -0.88062 D2016 -0.78498 -0.00018 0.00324 0.00327 0.00738 -0.77760 D2017 1.85637 -0.00071 0.00904 0.00390 0.01609 1.87246 D2018 1.15766 -0.00028 0.00204 -0.00187 0.00193 1.15960 D2019 -0.08671 0.00013 0.00482 0.00571 0.01120 -0.07551 D2020 0.18549 -0.00021 0.00410 0.00336 0.00882 0.19431 D2021 -1.04576 0.00010 0.00215 0.00261 0.00439 -1.04136 D2022 1.59559 -0.00044 0.00795 0.00324 0.01310 1.60869 D2023 0.89688 0.00000 0.00095 -0.00253 -0.00105 0.89583 D2024 -0.34750 0.00041 0.00373 0.00505 0.00822 -0.33928 D2025 -0.07529 0.00006 0.00301 0.00270 0.00584 -0.06945 D2026 -0.63945 -0.00008 0.00051 -0.00402 -0.00423 -0.64367 D2027 0.33107 -0.00025 0.00077 -0.00565 -0.00534 0.32574 D2028 -3.10903 -0.00021 -0.00088 -0.00777 -0.00963 -3.11866 D2029 -2.48989 0.00017 0.00357 0.00046 0.00319 -2.48671 D2030 -1.27934 -0.00039 -0.00188 -0.00762 -0.01048 -1.28983 D2031 -1.54453 -0.00001 -0.00132 -0.00531 -0.00805 -1.55258 D2032 0.94215 0.00025 0.00438 -0.00483 -0.00076 0.94139 D2033 2.74901 -0.00018 -0.00136 -0.00652 -0.00841 2.74060 D2034 1.52957 -0.00014 0.00174 -0.00446 -0.00258 1.52699 D2035 0.04366 -0.00020 -0.00188 -0.00435 -0.00700 0.03666 D2036 1.01418 -0.00037 -0.00161 -0.00598 -0.00811 1.00607 D2037 -2.42592 -0.00034 -0.00326 -0.00810 -0.01240 -2.43832 D2038 -1.80679 0.00004 0.00118 0.00013 0.00042 -1.80637 D2039 -0.59624 -0.00051 -0.00427 -0.00795 -0.01325 -0.60949 D2040 -0.86143 -0.00013 -0.00371 -0.00564 -0.01082 -0.87225 D2041 1.62525 0.00013 0.00199 -0.00516 -0.00354 1.62172 D2042 -2.85107 -0.00031 -0.00374 -0.00685 -0.01118 -2.86225 D2043 2.21267 -0.00026 -0.00064 -0.00479 -0.00535 2.20733 D2044 2.51705 0.00004 0.00101 0.00492 0.00664 2.52369 D2045 -2.79562 -0.00013 0.00128 0.00329 0.00553 -2.79009 D2046 0.04746 -0.00009 -0.00037 0.00117 0.00124 0.04871 D2047 0.66660 0.00028 0.00407 0.00940 0.01406 0.68066 D2048 1.87715 -0.00027 -0.00138 0.00132 0.00039 1.87754 D2049 1.61196 0.00011 -0.00082 0.00363 0.00282 1.61478 D2050 -2.18454 0.00037 0.00488 0.00411 0.01011 -2.17444 D2051 -0.37768 -0.00007 -0.00085 0.00242 0.00246 -0.37522 D2052 -1.59712 -0.00002 0.00225 0.00448 0.00830 -1.58883 D2053 1.81346 0.00001 0.00027 0.00224 0.00511 1.81857 D2054 2.78398 -0.00016 0.00054 0.00061 0.00400 2.78798 D2055 -0.65612 -0.00013 -0.00111 -0.00152 -0.00029 -0.65641 D2056 -0.03699 0.00025 0.00334 0.00672 0.01252 -0.02446 D2057 1.17356 -0.00031 -0.00211 -0.00137 -0.00115 1.17242 D2058 0.90837 0.00008 -0.00155 0.00095 0.00129 0.90966 D2059 -2.88813 0.00034 0.00415 0.00142 0.00857 -2.87956 D2060 -1.08127 -0.00010 -0.00159 -0.00026 0.00093 -1.08034 D2061 -2.30071 -0.00005 0.00151 0.00180 0.00676 -2.29395 D2062 0.73754 0.00031 -0.00107 -0.00012 -0.00009 0.73745 D2063 1.70806 0.00014 -0.00080 -0.00175 -0.00120 1.70686 D2064 -1.73204 0.00017 -0.00245 -0.00388 -0.00549 -1.73753 D2065 -1.11291 0.00055 0.00200 0.00436 0.00733 -1.10558 D2066 0.09764 0.00000 -0.00345 -0.00373 -0.00634 0.09130 D2067 -0.16755 0.00038 -0.00289 -0.00141 -0.00391 -0.17146 D2068 2.31913 0.00064 0.00281 -0.00094 0.00338 2.32251 D2069 -2.15719 0.00020 -0.00293 -0.00262 -0.00427 -2.16146 D2070 2.90655 0.00025 0.00017 -0.00056 0.00156 2.90812 D2071 -0.61211 0.00009 0.00288 -0.00031 0.00221 -0.60990 D2072 -2.53986 -0.00002 0.00222 -0.00134 -0.00034 -2.54020 D2073 3.05211 0.00001 -0.00118 -0.00494 -0.00689 3.04522 D2074 -1.33238 -0.00005 0.00173 0.00074 0.00172 -1.33067 D2075 0.07175 -0.00005 0.00045 -0.00101 -0.00101 0.07074 D2076 -1.85601 -0.00016 -0.00021 -0.00204 -0.00356 -1.85957 D2077 -2.54722 -0.00013 -0.00361 -0.00563 -0.01011 -2.55733 D2078 -0.64853 -0.00019 -0.00070 0.00005 -0.00150 -0.65003 D2079 2.54560 0.00018 0.00306 0.00797 0.01226 2.55786 D2080 0.61785 0.00007 0.00241 0.00694 0.00971 0.62755 D2081 -0.07337 0.00010 -0.00099 0.00334 0.00316 -0.07021 D2082 1.82533 0.00004 0.00191 0.00902 0.01176 1.83709 D2083 1.84242 0.00017 0.00246 0.00570 0.01111 1.85352 D2084 -0.08534 0.00005 0.00180 0.00467 0.00856 -0.07678 D2085 -0.77655 0.00009 -0.00160 0.00107 0.00201 -0.77455 D2086 1.12214 0.00003 0.00131 0.00675 0.01061 1.13275 D2087 0.76591 0.00046 0.00086 0.00234 0.00583 0.77174 D2088 -1.16185 0.00034 0.00021 0.00131 0.00328 -1.15857 D2089 -1.85306 0.00038 -0.00319 -0.00228 -0.00327 -1.85633 D2090 0.04563 0.00032 -0.00029 0.00340 0.00534 0.05097 D2091 -0.41244 0.00032 0.00385 0.00205 0.00406 -0.40838 D2092 -1.55023 0.00021 0.00485 0.00200 0.00407 -1.54616 D2093 -2.74135 0.00012 0.00835 0.00426 0.00997 -2.73138 D2094 -0.95648 -0.00022 0.00560 0.00024 0.00121 -0.95528 D2095 2.94791 0.00067 0.00578 0.01013 0.01353 2.96144 D2096 0.08574 0.00009 0.00271 -0.00190 -0.00263 0.08311 D2097 -1.05204 -0.00003 0.00371 -0.00195 -0.00262 -1.05466 D2098 -2.24317 -0.00012 0.00721 0.00030 0.00328 -2.23989 D2099 -0.45829 -0.00046 0.00446 -0.00372 -0.00549 -0.46378 D2100 -2.83709 0.00044 0.00464 0.00617 0.00683 -2.83026 D2101 2.86932 -0.00020 -0.00348 -0.00664 -0.00781 2.86151 D2102 1.73153 -0.00032 -0.00248 -0.00670 -0.00780 1.72373 D2103 0.54041 -0.00041 0.00102 -0.00444 -0.00190 0.53851 D2104 2.32528 -0.00075 -0.00173 -0.00846 -0.01067 2.31461 D2105 -0.05351 0.00015 -0.00156 0.00143 0.00165 -0.05186 D2106 2.39503 -0.00030 -0.00263 -0.00523 -0.00160 2.39343 D2107 1.25724 -0.00041 -0.00164 -0.00528 -0.00159 1.25565 D2108 0.06612 -0.00051 0.00187 -0.00303 0.00431 0.07043 D2109 1.85099 -0.00085 -0.00089 -0.00705 -0.00446 1.84653 D2110 -0.52780 0.00005 -0.00071 0.00284 0.00786 -0.51994 D2111 0.97576 0.00048 -0.00560 -0.01312 -0.00474 0.97102 D2112 -0.16203 0.00037 -0.00460 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0.00284 0.00708 0.00848 -2.12448 D2797 -0.57508 0.00094 0.00426 0.00911 0.01202 -0.56306 D2798 -2.49578 0.00045 0.00746 0.01710 0.02339 -2.47238 D2799 -1.51762 -0.00028 -0.00275 -0.00271 -0.00412 -1.52174 D2800 -0.40465 -0.00080 -0.00808 -0.01083 -0.01773 -0.42238 D2801 -1.48975 -0.00095 0.00196 -0.00035 0.00244 -1.48731 D2802 0.46887 -0.00003 -0.00211 -0.00437 -0.00613 0.46274 D2803 0.08449 -0.00011 0.00049 0.00107 0.00190 0.08639 D2804 -0.99881 -0.00053 -0.00769 -0.01089 -0.01719 -1.01600 D2805 0.11416 -0.00105 -0.01301 -0.01902 -0.03080 0.08336 D2806 -0.97094 -0.00120 -0.00298 -0.00854 -0.01063 -0.98157 D2807 0.98768 -0.00029 -0.00705 -0.01255 -0.01920 0.96848 D2808 0.60330 -0.00036 -0.00444 -0.00712 -0.01117 0.59213 D2809 -0.66599 -0.00027 -0.00495 -0.00477 -0.00920 -0.67519 D2810 0.44698 -0.00079 -0.01027 -0.01290 -0.02281 0.42417 D2811 -0.63813 -0.00094 -0.00024 -0.00241 -0.00264 -0.64076 D2812 1.32049 -0.00002 -0.00431 -0.00643 -0.01121 1.30929 D2813 0.93612 -0.00010 -0.00171 -0.00099 -0.00317 0.93294 D2814 0.55676 -0.00070 -0.00896 -0.01165 -0.01940 0.53736 D2815 1.66973 -0.00122 -0.01428 -0.01978 -0.03302 1.63671 D2816 0.58463 -0.00137 -0.00425 -0.00929 -0.01284 0.57178 D2817 2.54325 -0.00045 -0.00832 -0.01331 -0.02141 2.52183 D2818 2.15887 -0.00053 -0.00571 -0.00787 -0.01338 2.14549 D2819 1.17411 -0.00130 -0.00555 -0.01735 -0.02209 1.15202 D2820 2.28708 -0.00182 -0.01088 -0.02548 -0.03570 2.25138 D2821 1.20198 -0.00197 -0.00084 -0.01500 -0.01553 1.18645 D2822 -3.12258 -0.00106 -0.00491 -0.01901 -0.02410 3.13650 D2823 2.77622 -0.00113 -0.00231 -0.01358 -0.01607 2.76016 D2824 -0.00289 -0.00023 -0.00197 -0.00336 -0.00700 -0.00989 D2825 0.82183 0.00034 0.00416 0.00328 0.00014 0.82197 D2826 -0.67990 -0.00094 -0.00093 -0.00350 -0.00522 -0.68512 D2827 0.14482 -0.00038 0.00520 0.00314 0.00192 0.14674 D2828 -0.90783 0.00014 0.00308 0.00600 0.00574 -0.90209 D2829 -0.08311 0.00070 0.00921 0.01264 0.01288 -0.07023 D2830 1.90342 -0.00182 -0.00226 -0.02188 -0.02204 1.88139 D2831 2.72815 -0.00126 0.00387 -0.01524 -0.01490 2.71325 D2832 0.98351 -0.00052 -0.00101 -0.00386 -0.00623 0.97728 D2833 1.80824 0.00004 0.00512 0.00278 0.00091 1.80914 D2834 -0.30651 0.00003 0.00315 0.00205 0.00644 -0.30007 D2835 -1.42310 0.00011 0.00457 0.00528 0.01045 -1.41265 D2836 0.05029 0.00021 0.00156 0.00192 0.00376 0.05405 D2837 0.28854 0.00072 0.00216 0.00283 0.00543 0.29397 D2838 -1.65395 -0.00002 0.00251 0.00592 0.00857 -1.64538 D2839 0.95191 0.00011 -0.00262 -0.00345 -0.00517 0.94674 D2840 0.40774 -0.00038 -0.00027 -0.00771 -0.00647 0.40127 D2841 -0.70885 -0.00030 0.00115 -0.00448 -0.00246 -0.71131 D2842 0.76453 -0.00021 -0.00186 -0.00785 -0.00915 0.75539 D2843 1.00279 0.00030 -0.00126 -0.00694 -0.00749 0.99530 D2844 -0.93970 -0.00043 -0.00091 -0.00384 -0.00434 -0.94404 D2845 1.66615 -0.00030 -0.00603 -0.01321 -0.01808 1.64807 D2846 -0.02693 0.00021 -0.00105 -0.00115 -0.00151 -0.02844 D2847 2.86933 -0.00017 -0.00221 -0.00587 -0.00760 2.86173 D2848 2.33731 -0.00023 -0.00034 -0.00325 -0.00212 2.33519 D2849 0.68366 0.00022 -0.00585 -0.01157 -0.01813 0.66553 D2850 1.19252 0.00010 -0.00058 -0.00209 -0.00321 1.18932 D2851 -1.21478 0.00003 0.00038 0.00072 0.00104 -1.21374 D2852 1.68148 -0.00036 -0.00078 -0.00400 -0.00505 1.67643 D2853 1.14946 -0.00042 0.00109 -0.00138 0.00043 1.14989 D2854 -0.50419 0.00003 -0.00442 -0.00970 -0.01558 -0.51977 D2855 0.00468 -0.00008 0.00085 -0.00022 -0.00066 0.00402 D2856 -2.34637 0.00015 0.00450 0.00463 0.00910 -2.33727 D2857 0.54989 -0.00024 0.00334 -0.00009 0.00301 0.55289 D2858 0.01786 -0.00030 0.00520 0.00253 0.00849 0.02635 D2859 -1.63578 0.00015 -0.00030 -0.00579 -0.00753 -1.64330 D2860 -1.12692 0.00004 0.00497 0.00369 0.00740 -1.11952 D2861 -2.90957 0.00057 -0.00220 0.00194 0.00018 -2.90940 D2862 -0.01332 0.00018 -0.00337 -0.00278 -0.00592 -0.01923 D2863 -0.54534 0.00013 -0.00150 -0.00016 -0.00043 -0.54577 D2864 -2.19898 0.00057 -0.00701 -0.00849 -0.01645 -2.21543 D2865 -1.69012 0.00046 -0.00173 0.00100 -0.00152 -1.69164 D2866 -0.68897 0.00017 -0.00027 0.00483 0.00472 -0.68425 D2867 2.20729 -0.00021 -0.00144 0.00012 -0.00137 2.20591 D2868 1.67526 -0.00027 0.00043 0.00274 0.00411 1.67937 D2869 0.02162 0.00017 -0.00508 -0.00559 -0.01191 0.00971 D2870 0.53048 0.00006 0.00019 0.00390 0.00302 0.53350 D2871 1.80530 0.00052 0.00544 0.01443 0.01890 1.82420 D2872 0.42311 -0.00016 -0.00828 -0.00094 -0.01378 0.40933 D2873 -0.21927 0.00040 -0.00177 0.01181 0.00514 -0.21413 D2874 1.49410 -0.00025 -0.00627 -0.00314 -0.01320 1.48089 D2875 0.85172 0.00032 0.00024 0.00961 0.00571 0.85743 D2876 -0.02986 -0.00016 -0.00437 -0.00154 -0.00910 -0.03896 D2877 -0.67224 0.00041 0.00214 0.01121 0.00982 -0.66242 D2878 -0.23162 -0.00116 -0.00352 -0.00217 -0.00967 -0.24129 D2879 -0.87400 -0.00060 0.00299 0.01058 0.00925 -0.86475 D2880 -0.97527 0.00035 -0.00527 0.00063 -0.00873 -0.98400 D2881 -1.61765 0.00091 0.00124 0.01338 0.01019 -1.60746 D2882 1.67209 0.00015 -0.00458 -0.00240 -0.01091 1.66118 D2883 1.02971 0.00071 0.00193 0.01035 0.00801 1.03772 D2884 -1.74499 0.00028 -0.00222 -0.00574 -0.00720 -1.75219 D2885 0.01831 -0.00007 0.00061 0.00030 0.00142 0.01972 D2886 0.82750 0.00007 -0.00031 0.00092 0.00202 0.82952 D2887 1.77553 -0.00001 -0.00279 -0.00374 -0.00671 1.76882 D2888 0.64612 0.00009 -0.00180 -0.00121 -0.00304 0.64308 D2889 2.55482 -0.00044 -0.00724 -0.01185 -0.01828 2.53654 D2890 -0.60723 -0.00065 0.00188 -0.00005 0.00254 -0.60468 D2891 0.20197 -0.00051 0.00097 0.00057 0.00315 0.20512 D2892 1.15000 -0.00059 -0.00151 -0.00408 -0.00558 1.14442 D2893 0.02059 -0.00049 -0.00053 -0.00156 -0.00192 0.01868 D2894 1.92929 -0.00102 -0.00596 -0.01220 -0.01716 1.91213 D2895 -1.85411 0.00004 0.00229 0.00236 0.00470 -1.84941 D2896 -1.04492 0.00018 0.00137 0.00297 0.00531 -1.03961 D2897 -0.09689 0.00010 -0.00110 -0.00168 -0.00342 -0.10031 D2898 -1.22629 0.00020 -0.00012 0.00085 0.00024 -1.22605 D2899 0.68240 -0.00033 -0.00556 -0.00980 -0.01500 0.66741 D2900 -0.93056 0.00002 0.00039 0.00064 0.00168 -0.92888 D2901 -0.12137 0.00017 -0.00053 0.00125 0.00229 -0.11908 D2902 0.82666 0.00008 -0.00301 -0.00340 -0.00645 0.82022 D2903 -0.30275 0.00019 -0.00202 -0.00087 -0.00278 -0.30552 D2904 1.60595 -0.00034 -0.00746 -0.01152 -0.01802 1.58793 D2905 -2.57982 0.00051 0.00507 0.00891 0.01380 -2.56602 D2906 -1.77063 0.00065 0.00415 0.00953 0.01441 -1.75622 D2907 -0.82260 0.00057 0.00168 0.00487 0.00568 -0.81692 D2908 -1.95200 0.00067 0.00266 0.00740 0.00934 -1.94266 D2909 -0.04331 0.00015 -0.00278 -0.00324 -0.00590 -0.04920 D2910 -0.40608 0.00024 0.00305 0.00250 0.00915 -0.39693 D2911 -1.50028 0.00021 0.00446 0.00360 0.00921 -1.49107 D2912 0.87862 0.00025 -0.00035 0.00020 0.00135 0.87997 D2913 0.24262 0.00054 0.00082 0.00277 0.00658 0.24919 D2914 0.00277 0.00022 0.00189 0.00322 0.00672 0.00949 D2915 -1.69029 0.00028 0.00286 0.00778 0.01240 -1.67790 D2916 0.28801 -0.00034 0.00153 -0.00840 -0.00286 0.28514 D2917 -0.80620 -0.00037 0.00294 -0.00730 -0.00280 -0.80899 D2918 1.57270 -0.00033 -0.00187 -0.01070 -0.01066 1.56204 D2919 0.93670 -0.00004 -0.00070 -0.00812 -0.00543 0.93127 D2920 0.69685 -0.00036 0.00037 -0.00767 -0.00529 0.69156 D2921 -0.99621 -0.00030 0.00134 -0.00311 0.00039 -0.99583 D2922 1.56943 0.00040 0.00045 0.00830 0.00893 1.57836 Item Value Threshold Converged? Maximum Force 0.014096 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.206959 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-2.451616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.758702 3.606370 2.046419 2 34 0 1.991449 3.997553 2.343953 3 48 0 1.681173 5.064727 -0.170783 4 48 0 1.404408 1.266349 2.161737 5 34 0 5.761798 5.372073 -0.068827 6 34 0 5.968829 1.237168 2.293024 7 48 0 4.866102 3.581043 -2.087434 8 48 0 4.973315 -0.080238 -0.034264 9 34 0 2.201054 3.946978 -2.583132 10 34 0 2.253615 -0.009536 -0.045543 11 48 0 1.410252 1.227525 -2.300226 12 34 0 6.136653 1.105222 -2.328420 13 48 0 4.729190 -0.180234 -4.174736 14 34 0 6.010547 -2.715352 0.064117 15 34 0 2.056500 -0.054435 -4.713638 16 48 0 1.367602 -2.577427 -0.047339 17 48 0 1.195680 -2.600366 -4.211111 18 34 0 1.996946 -4.189575 -2.163290 19 34 0 5.700977 -2.893745 -4.678735 20 48 0 4.748843 -3.681926 -2.103349 21 48 0 4.628192 -3.632389 2.147681 22 34 0 1.954648 -4.129972 2.238840 23 48 0 1.224974 -2.508454 4.271701 24 34 0 5.587942 -2.724934 4.730032 25 48 0 4.619952 -0.125440 4.172793 26 34 0 1.943406 0.077970 4.717779 27 48 0 -1.673541 3.948698 2.286203 28 34 0 -4.521416 4.202992 2.496696 29 48 0 -4.880653 5.303382 0.044682 30 48 0 -5.088722 1.485658 2.292219 31 34 0 -1.118948 5.300517 -0.171517 32 34 0 -1.332565 1.306132 2.286202 33 48 0 -1.883373 3.799109 -2.372412 34 48 0 -2.098812 0.056079 0.019491 35 34 0 -5.214355 4.369928 -2.563600 36 34 0 -4.867006 0.173629 -0.007695 37 48 0 -5.615165 1.561256 -2.272522 38 34 0 -1.344859 1.212373 -2.302250 39 48 0 -2.237830 -0.197190 -4.467298 40 34 0 -1.345801 -2.520839 0.062065 41 34 0 -5.103280 0.129738 -4.686563 42 48 0 -5.556473 -2.579786 0.038260 43 48 0 -5.502822 -2.393655 -4.033139 44 34 0 -5.193008 -4.278397 -2.167180 45 34 0 -1.574660 -2.831855 -4.699652 46 48 0 -2.228547 -3.925119 -2.267607 47 48 0 -2.164402 -3.798482 2.246415 48 34 0 -4.931294 -4.074584 2.330026 49 48 0 -5.216119 -2.340583 4.311551 50 34 0 -1.523765 -2.684531 4.730123 51 48 0 -2.125313 -0.032986 4.533055 52 34 0 -4.909798 0.328304 4.844853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058313 0.0042596 0.0042309 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8714.7155050707 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31138 LenP2D= 63924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 2 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 17 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. EnCoef did 8 forward-backward iterations Matrix for removal 4 Erem= -1397.95681017708 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 4 Erem= -1483.58996508984 Crem= 0.000D+00 EnCoef did 7 forward-backward iterations Matrix for removal 5 Erem= -1489.90271020650 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1490.47862028038 Crem= 0.000D+00 EnCoef did 5 forward-backward iterations Matrix for removal 3 Erem= -1490.81024632012 Crem= 0.000D+00 Matrix for removal 6 Erem= -1491.11727076432 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 5 Erem= -1491.15791915382 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= -1491.30312780406 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 6 Erem= -1491.34416524505 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 7 Erem= -1491.51276289733 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.70462724 A.U. after 37 cycles Convg = 0.6119D-08 -V/T = 2.3057 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31138 LenP2D= 63924. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.021469226 -0.000389829 -0.005885306 2 34 0.000915672 0.000636009 0.004320315 3 48 -0.005443674 0.008045504 -0.004810958 4 48 -0.011002315 -0.012036053 -0.012516025 5 34 -0.011058309 0.013823974 0.017088419 6 34 -0.000234570 -0.000446714 0.004301677 7 48 -0.012510759 -0.008961293 -0.011846644 8 48 0.000458524 -0.001019596 -0.021384111 9 34 -0.002281581 0.003889979 0.006889427 10 34 -0.000245204 0.001832702 0.006830814 11 48 0.016023780 -0.001560215 -0.013599179 12 34 0.002487722 -0.009341352 0.007918436 13 48 -0.009377734 0.018903783 -0.007531422 14 34 0.001233222 0.002367162 0.003971271 15 34 -0.003101378 -0.000397567 0.007741828 16 48 -0.009338738 0.008537676 -0.013959136 17 48 -0.001671217 -0.006778365 -0.006630770 18 34 0.003600191 0.001447295 0.003553633 19 34 -0.008811580 -0.013785222 0.012800734 20 48 0.019070170 -0.000237648 -0.004783844 21 48 -0.011227806 -0.017222929 -0.007977281 22 34 0.001286825 -0.000592190 0.006961177 23 48 0.006822761 -0.002257570 -0.006078645 24 34 0.014420970 0.001994684 0.012760474 25 48 -0.008615711 0.014699955 -0.007785382 26 34 0.005600545 0.001927222 0.005982288 27 48 0.019615294 -0.002476971 0.000996209 28 34 0.003131192 0.000420324 0.000001311 29 48 0.000356191 0.016806696 -0.006872519 30 48 -0.009041247 -0.016625387 -0.004034994 31 34 -0.001012568 0.000867860 0.012511229 32 34 -0.007191317 0.000618382 0.007187563 33 48 -0.004954401 -0.019957360 0.007672834 34 48 0.000464600 -0.001023360 -0.000111699 35 34 -0.016808643 0.000693889 -0.011947153 36 34 -0.000384602 0.011847817 0.013652570 37 48 0.015399624 -0.005610413 -0.007329448 38 34 0.006638000 0.006621486 0.005960423 39 48 -0.005613834 0.005282791 0.005575724 40 34 0.005702647 0.015567409 0.012111492 41 34 -0.003472734 -0.003903328 -0.002659496 42 48 -0.003834174 0.006403597 -0.007688867 43 48 -0.004336485 -0.001480582 -0.005463579 44 34 0.003762352 -0.008941380 -0.005443030 45 34 -0.002292155 -0.000763773 0.001795353 46 48 0.005163326 -0.007335286 0.004682621 47 48 -0.010170196 -0.012745257 -0.000133863 48 34 0.003725836 0.000536756 0.005250618 49 48 0.006083180 -0.008164473 -0.008230783 50 34 0.001131843 0.003111148 0.006093357 51 48 -0.002716909 0.007725149 0.000518085 52 34 0.002186150 0.009444862 -0.000425750 ------------------------------------------------------------------- Cartesian Forces: Max 0.021469226 RMS 0.008484279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012125834 RMS 0.000755568 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -3.51D-02 DEPred=-2.45D-02 R= 1.43D+00 SS= 1.41D+00 RLast= 1.33D+00 DXNew= 1.4270D+00 3.9966D+00 Trust test= 1.43D+00 RLast= 1.33D+00 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00251 0.00611 0.00748 0.01374 0.01481 Eigenvalues --- 0.01543 0.01663 0.01730 0.01832 0.01873 Eigenvalues --- 0.01901 0.01972 0.01991 0.02115 0.02161 Eigenvalues --- 0.02202 0.02228 0.02240 0.02290 0.02314 Eigenvalues --- 0.02376 0.02411 0.02429 0.02461 0.02500 Eigenvalues --- 0.02561 0.02569 0.02634 0.02673 0.02703 Eigenvalues --- 0.02772 0.02774 0.02844 0.02921 0.03004 Eigenvalues --- 0.03034 0.03072 0.03146 0.03179 0.03202 Eigenvalues --- 0.03234 0.03305 0.03493 0.03522 0.03642 Eigenvalues --- 0.03711 0.03744 0.03785 0.03890 0.03917 Eigenvalues --- 0.03983 0.04054 0.04085 0.04196 0.04290 Eigenvalues --- 0.04362 0.04490 0.04563 0.04658 0.04779 Eigenvalues --- 0.04870 0.05008 0.05278 0.05327 0.05431 Eigenvalues --- 0.05609 0.05762 0.05849 0.05981 0.06187 Eigenvalues --- 0.06278 0.06395 0.06566 0.06620 0.07038 Eigenvalues --- 0.07524 0.07826 0.10067 0.12651 0.13069 Eigenvalues --- 0.13471 0.13767 0.14395 0.14638 0.14880 Eigenvalues --- 0.15657 0.15788 0.16182 0.16571 0.16900 Eigenvalues --- 0.17231 0.17333 0.17454 0.17871 0.17889 Eigenvalues --- 0.17994 0.18407 0.18469 0.18904 0.18954 Eigenvalues --- 0.19249 0.19270 0.19562 0.19819 0.19922 Eigenvalues --- 0.20169 0.20544 0.20734 0.20991 0.21098 Eigenvalues --- 0.21442 0.21506 0.21925 0.22183 0.22525 Eigenvalues --- 0.22697 0.23050 0.23362 0.23727 0.23791 Eigenvalues --- 0.24037 0.24332 0.24879 0.25076 0.25250 Eigenvalues --- 0.25596 0.25780 0.26312 0.26563 0.27068 Eigenvalues --- 0.27285 0.27611 0.27753 0.28351 0.28703 Eigenvalues --- 0.28724 0.29260 0.29311 0.29538 0.29565 Eigenvalues --- 0.30121 0.30293 0.30568 0.31118 0.31310 Eigenvalues --- 0.31449 0.32079 0.33946 0.37903 0.61678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.01293817D-02. DidBck=F Rises=F RFO-DIIS coefs: 3.20140 -2.16056 -0.04084 Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.01850416 RMS(Int)= 0.01669035 Iteration 2 RMS(Cart)= 0.00165096 RMS(Int)= 0.01447282 Iteration 3 RMS(Cart)= 0.00059577 RMS(Int)= 0.01369021 Iteration 4 RMS(Cart)= 0.00029879 RMS(Int)= 0.01333369 Iteration 5 RMS(Cart)= 0.00015409 RMS(Int)= 0.01315870 Iteration 6 RMS(Cart)= 0.00008088 RMS(Int)= 0.01306928 Iteration 7 RMS(Cart)= 0.00004286 RMS(Int)= 0.01302259 Iteration 8 RMS(Cart)= 0.00002283 RMS(Int)= 0.01299791 Iteration 9 RMS(Cart)= 0.00001219 RMS(Int)= 0.01298478 Iteration 10 RMS(Cart)= 0.00000652 RMS(Int)= 0.01297777 Iteration 11 RMS(Cart)= 0.00000349 RMS(Int)= 0.01297403 Iteration 12 RMS(Cart)= 0.00000187 RMS(Int)= 0.01297202 Iteration 13 RMS(Cart)= 0.00000100 RMS(Int)= 0.01297095 Iteration 14 RMS(Cart)= 0.00000054 RMS(Int)= 0.01297037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31119 0.00034 -0.05741 0.00293 -0.05748 5.25370 R2 7.67935 -0.00221 -0.10706 -0.03842 -0.14788 7.53147 R3 7.73179 -0.00096 -0.12139 -0.02494 -0.14648 7.58531 R4 5.54118 -0.01213 -0.23365 -0.03608 -0.25434 5.28683 R5 5.04891 0.00017 -0.10191 0.00652 -0.08998 4.95893 R6 7.81463 -0.00564 -0.14067 -0.04641 -0.18805 7.62658 R7 8.00994 -0.00179 -0.08283 -0.00563 -0.08733 7.92261 R8 8.12079 0.00171 -0.04771 0.03182 -0.01686 8.10393 R9 5.19555 -0.00140 -0.07679 -0.00473 -0.08372 5.11183 R10 5.29032 -0.00104 -0.07771 -0.00327 -0.08240 5.20793 R11 6.92730 -0.00050 -0.03608 -0.04028 -0.07802 6.84929 R12 8.43947 -0.00142 -0.07327 -0.01899 -0.09752 8.34194 R13 7.56331 -0.00143 -0.09098 -0.03379 -0.12575 7.43755 R14 5.11940 0.00032 -0.04491 0.00488 -0.03800 5.08140 R15 8.30879 -0.00120 -0.04970 -0.01485 -0.06661 8.24218 R16 8.13601 -0.00158 -0.06636 -0.04137 -0.11403 8.02199 R17 5.31019 0.00245 -0.03843 0.00894 -0.01444 5.29575 R18 8.27064 -0.00177 -0.00945 -0.03290 -0.04185 8.22880 R19 8.31755 0.00089 -0.05014 0.00607 -0.04668 8.27086 R20 5.07810 0.00020 -0.00412 0.00701 0.00209 5.08019 R21 8.43222 0.00077 0.00576 0.01711 0.02219 8.45440 R22 8.37811 0.00070 -0.00184 0.01521 0.01078 8.38889 R23 8.17910 -0.00101 -0.05851 -0.01470 -0.07395 8.10515 R24 7.63439 -0.00041 -0.08748 -0.00926 -0.09655 7.53784 R25 5.42325 -0.00402 -0.14915 -0.01174 -0.15937 5.26388 R26 7.71885 0.00109 0.03404 0.00176 0.02961 7.74845 R27 5.17802 0.00214 -0.04167 0.00935 -0.03833 5.13969 R28 8.08982 0.00115 -0.01295 0.01167 -0.00440 8.08542 R29 8.40245 0.00009 0.01253 -0.01261 -0.00390 8.39855 R30 5.37322 -0.00926 -0.21376 -0.02417 -0.22329 5.14993 R31 5.39247 -0.00224 -0.12126 -0.00071 -0.11697 5.27550 R32 5.07408 -0.00005 -0.10405 0.00503 -0.09267 4.98141 R33 7.93505 -0.00296 -0.10500 -0.01058 -0.11653 7.81851 R34 5.16905 0.00189 -0.02544 0.00599 -0.02258 5.14647 R35 7.91144 -0.00162 -0.11212 -0.02441 -0.13634 7.77510 R36 5.27842 -0.00371 -0.14690 -0.00964 -0.15073 5.12769 R37 8.13302 0.00102 -0.02443 0.02983 0.00449 8.13751 R38 5.14127 0.00293 -0.06115 0.01619 -0.04643 5.09484 R39 8.35341 0.00117 -0.04852 0.01059 -0.03863 8.31478 R40 5.35224 -0.00247 -0.13206 -0.00208 -0.13071 5.22153 R41 7.84022 -0.00117 -0.07686 -0.00670 -0.08501 7.75521 R42 5.35475 -0.00160 -0.11390 0.00049 -0.10977 5.24498 R43 8.28840 0.00140 -0.05206 0.01371 -0.03969 8.24872 R44 7.86082 -0.00117 -0.07340 -0.00357 -0.07811 7.78270 R45 7.90479 -0.00105 -0.07671 -0.00278 -0.08153 7.82326 R46 7.97864 -0.00150 -0.08026 -0.00501 -0.08790 7.89073 R47 5.37853 -0.00394 -0.11787 -0.01187 -0.12995 5.24858 R48 5.11456 -0.00013 -0.00317 0.00663 0.00380 5.11836 R49 5.13334 -0.00059 0.01142 0.00384 0.01318 5.14652 R50 7.67864 -0.00028 -0.10894 -0.01329 -0.12115 7.55749 R51 5.30660 -0.00225 -0.13169 -0.00554 -0.13526 5.17134 R52 8.35656 0.00083 0.00629 0.01872 0.02342 8.37998 R53 8.09506 -0.00094 -0.04924 -0.01250 -0.06211 8.03295 R54 7.89766 0.00082 0.02064 0.00194 0.02061 7.91827 R55 8.25162 0.00114 0.00188 0.01125 0.00976 8.26138 R56 5.20649 0.00206 0.04586 0.01043 0.05393 5.26041 R57 8.45840 -0.00065 0.05906 -0.00085 0.05676 8.51517 R58 5.01480 0.00157 -0.07776 0.01033 -0.05969 4.95511 R59 5.15778 0.00189 -0.02649 0.01199 -0.01295 5.14483 R60 8.09369 -0.00196 -0.08229 -0.03293 -0.11303 7.98066 R61 5.52935 -0.00953 -0.20383 -0.02841 -0.22837 5.30099 R62 7.68839 -0.00529 -0.14071 -0.05194 -0.19535 7.49304 R63 5.07914 -0.00001 -0.10634 0.00301 -0.09913 4.98001 R64 5.03289 0.00077 -0.08472 0.00775 -0.07267 4.96022 R65 5.16670 -0.00141 -0.06739 -0.00437 -0.06995 5.09675 R66 7.87521 -0.00051 -0.03963 -0.00526 -0.04337 7.83185 R67 5.16568 0.00036 -0.07378 0.00590 -0.06692 5.09876 R68 7.76397 -0.00039 -0.12330 -0.01310 -0.13528 7.62869 R69 7.69063 0.00013 -0.11239 -0.00993 -0.12063 7.57000 R70 5.33881 -0.00177 -0.12584 -0.00408 -0.12721 5.21160 R71 8.16729 -0.00053 -0.06964 -0.00889 -0.07777 8.08953 R72 8.22755 0.00114 0.00847 0.01310 0.01951 8.24705 R73 5.13287 0.00375 0.00733 0.01728 0.02459 5.15746 R74 8.38284 -0.00061 0.06439 -0.00048 0.06548 8.44832 R75 8.28626 0.00110 0.02077 0.00343 0.02543 8.31169 R76 5.12711 -0.00125 -0.05745 -0.00235 -0.05850 5.06861 R77 8.07013 -0.00188 -0.09113 -0.03252 -0.12120 7.94893 R78 7.93457 -0.00002 -0.05735 -0.00784 -0.06408 7.87050 R79 5.33393 0.00096 -0.03891 0.00458 -0.03235 5.30158 R80 7.85033 0.00007 -0.07131 -0.00501 -0.07503 7.77530 R81 5.28929 0.00069 -0.10382 0.00183 -0.09998 5.18931 R82 5.39827 -0.00995 -0.21999 -0.02636 -0.24186 5.15641 R83 8.03706 0.00263 -0.02563 0.03757 0.01112 8.04819 R84 5.14191 0.00216 -0.05397 0.01139 -0.04252 5.09939 R85 7.87283 -0.00123 -0.09090 -0.02853 -0.11794 7.75489 R86 5.48123 -0.00967 -0.21183 -0.02794 -0.23364 5.24759 R87 7.65277 -0.00483 -0.13196 -0.04722 -0.18273 7.47004 R88 5.10375 -0.00025 -0.08577 0.00151 -0.08277 5.02098 R89 7.84052 -0.00139 -0.06740 -0.02979 -0.09543 7.74509 R90 5.14225 -0.00069 -0.04710 -0.00168 -0.04631 5.09594 R91 7.84949 -0.00031 -0.08297 -0.01345 -0.09306 7.75644 R92 5.27661 0.00231 -0.07693 0.00883 -0.06593 5.21068 R93 7.88735 -0.00035 -0.09027 -0.02555 -0.11776 7.76959 R94 5.34659 -0.00832 -0.20312 -0.02219 -0.22025 5.12634 R95 5.17602 0.00142 -0.00537 0.00866 0.00473 5.18074 R96 5.41774 -0.00100 -0.10669 -0.00751 -0.12192 5.29582 R97 7.82473 -0.00275 -0.12884 -0.05217 -0.17164 7.65309 R98 7.95709 -0.00105 -0.08231 -0.01725 -0.11553 7.84155 R99 5.40322 -0.00202 0.22943 0.00551 0.22405 5.62727 R100 5.03513 0.00099 0.02928 0.00624 0.02545 5.06058 R101 8.81696 -0.00342 -0.00391 -0.03976 -0.04236 8.77460 R102 8.55011 0.00037 -0.00126 0.00166 -0.00836 8.54175 R103 8.68169 0.00153 0.11045 0.03172 0.13441 8.81610 R104 5.12401 -0.00169 -0.08073 -0.00833 -0.08583 5.03818 R105 5.25994 -0.00070 -0.10725 0.00166 -0.10536 5.15458 R106 8.38104 -0.00189 -0.07097 -0.03099 -0.09521 8.28584 R107 7.12032 -0.00434 -0.00493 -0.04791 -0.03249 7.08783 R108 7.81188 -0.00401 -0.00342 -0.03665 -0.02050 7.79138 R109 5.27292 -0.00626 -0.07692 -0.01587 -0.07530 5.19762 R110 8.43259 -0.00331 -0.00740 -0.02237 -0.01656 8.41604 R111 7.10622 -0.00235 -0.05348 -0.03960 -0.10350 7.00272 R112 7.59391 0.00020 -0.03367 -0.01516 -0.05744 7.53647 R113 5.02119 0.00324 -0.04321 0.00906 -0.03332 4.98788 R114 8.68446 0.00123 0.09066 0.02148 0.11213 8.79659 R115 8.82867 0.00105 0.10772 0.02092 0.12882 8.95749 R116 8.17927 -0.00175 0.00077 -0.00872 -0.00514 8.17413 R117 7.58471 -0.00098 -0.05546 -0.01108 -0.07544 7.50927 R118 5.30721 -0.00200 -0.14465 -0.00511 -0.14757 5.15965 R119 5.23782 -0.00357 -0.10324 -0.02942 -0.21617 5.02165 R120 5.10147 0.00127 -0.00416 0.00802 0.01031 5.11178 R121 5.16488 -0.00227 0.06131 -0.00330 0.05472 5.21960 R122 8.40405 -0.00052 0.02556 0.00301 0.02808 8.43214 R123 6.39661 -0.00681 -0.20700 -0.01425 -0.21969 6.17692 R124 8.22503 -0.00244 -0.09253 -0.01818 -0.11739 8.10764 R125 4.99479 0.00058 -0.01099 0.00648 -0.00574 4.98905 R126 8.55288 0.00106 0.07272 0.02963 0.09691 8.64979 R127 5.23609 0.00420 -0.04391 0.01824 -0.02937 5.20672 R128 8.42649 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3.08108 0.00071 0.05127 -0.00077 0.05473 3.13580 D1765 -3.01486 0.00028 0.00851 0.00141 0.01049 -3.00437 D1766 -0.74159 0.00005 0.02400 -0.00334 0.02129 -0.72030 D1767 -1.68159 0.00007 0.02770 -0.00317 0.02484 -1.65675 D1768 -1.94768 0.00064 0.06457 0.00644 0.07216 -1.87552 D1769 -1.08964 0.00025 0.02529 -0.00121 0.02452 -1.06512 D1770 2.92015 0.00074 0.06798 -0.00463 0.06733 2.98748 D1771 3.10740 0.00032 0.02523 -0.00245 0.02310 3.13049 D1772 0.97572 0.00005 0.00667 0.00292 0.01008 0.98580 D1773 0.03573 0.00007 0.01036 0.00309 0.01362 0.04935 D1774 -0.23036 0.00063 0.04724 0.01270 0.06094 -0.16942 D1775 0.62768 0.00025 0.00795 0.00505 0.01330 0.64098 D1776 -1.64572 0.00074 0.05065 0.00162 0.05611 -1.58961 D1777 -1.45847 0.00032 0.00789 0.00381 0.01188 -1.44660 D1778 1.41216 0.00031 0.00126 0.01009 0.01136 1.42352 D1779 0.47216 0.00032 0.00496 0.01026 0.01490 0.48706 D1780 0.20607 0.00089 0.04184 0.01987 0.06222 0.26829 D1781 1.06411 0.00050 0.00255 0.01222 0.01459 1.07870 D1782 -1.20929 0.00100 0.04524 0.00880 0.05740 -1.15189 D1783 -1.02204 0.00057 0.00249 0.01098 0.01316 -1.00888 D1784 0.45648 -0.00041 0.00760 0.00045 0.00811 0.46459 D1785 -0.48351 -0.00039 0.01130 0.00062 0.01165 -0.47186 D1786 -0.74960 0.00017 0.04817 0.01023 0.05897 -0.69063 D1787 0.10844 -0.00021 0.00889 0.00258 0.01133 0.11977 D1788 -2.16496 0.00028 0.05158 -0.00085 0.05414 -2.11082 D1789 -1.97771 -0.00014 0.00883 0.00134 0.00991 -1.96780 D1790 -0.03595 -0.00011 -0.00940 -0.00226 -0.01207 -0.04802 D1791 -0.60909 -0.00035 -0.00890 -0.00363 -0.01304 -0.62213 D1792 0.28787 -0.00046 -0.04655 -0.01104 -0.05880 0.22908 D1793 1.41563 -0.00020 -0.01351 -0.00320 -0.01728 1.39835 D1794 1.64879 -0.00105 -0.01961 -0.00598 -0.02715 1.62164 D1795 -0.93968 -0.00027 0.00196 -0.00155 -0.00022 -0.93990 D1796 0.46725 0.00024 -0.00392 0.00118 -0.00265 0.46459 D1797 -0.10589 0.00000 -0.00342 -0.00019 -0.00362 -0.10952 D1798 0.79107 -0.00011 -0.04107 -0.00760 -0.04938 0.74169 D1799 1.91883 0.00014 -0.00803 0.00024 -0.00787 1.91096 D1800 2.15199 -0.00071 -0.01413 -0.00254 -0.01774 2.13426 D1801 -0.43648 0.00007 0.00744 0.00188 0.00919 -0.42729 D1802 -0.47030 -0.00012 -0.00554 -0.00956 -0.01490 -0.48520 D1803 -1.04343 -0.00036 -0.00505 -0.01093 -0.01587 -1.05931 D1804 -0.14647 -0.00048 -0.04269 -0.01834 -0.06163 -0.20810 D1805 0.98129 -0.00022 -0.00966 -0.01050 -0.02011 0.96117 D1806 1.21445 -0.00107 -0.01576 -0.01328 -0.02998 1.18447 D1807 -1.37402 -0.00029 0.00582 -0.00886 -0.00306 -1.37708 D1808 1.67988 0.00032 -0.02061 0.00469 -0.01610 1.66379 D1809 1.10675 0.00008 -0.02011 0.00332 -0.01707 1.08968 D1810 2.00371 -0.00004 -0.05776 -0.00409 -0.06283 1.94089 D1811 3.13147 0.00022 -0.02472 0.00375 -0.02131 3.11016 D1812 -2.91855 -0.00063 -0.03082 0.00097 -0.03118 -2.94973 D1813 0.77616 0.00015 -0.00925 0.00539 -0.00425 0.77191 D1814 1.54402 -0.00014 -0.00783 -0.00003 -0.00855 1.53546 D1815 0.97088 -0.00038 -0.00733 -0.00141 -0.00952 0.96136 D1816 1.86785 -0.00049 -0.04498 -0.00881 -0.05528 1.81256 D1817 2.99560 -0.00024 -0.01194 -0.00098 -0.01377 2.98183 D1818 -3.05442 -0.00109 -0.01804 -0.00375 -0.02364 -3.07806 D1819 0.64029 -0.00031 0.00353 0.00067 0.00329 0.64358 D1820 1.73351 0.00027 -0.00432 0.00640 0.00277 1.73628 D1821 1.23109 0.00028 0.00922 0.00104 0.01106 1.24215 D1822 -0.88859 0.00247 0.05015 0.00371 0.05629 -0.83230 D1823 -0.03637 0.00013 0.00218 0.00070 0.00302 -0.03335 D1824 0.48183 0.00000 -0.01205 0.00501 -0.00696 0.47487 D1825 -0.02059 0.00000 0.00149 -0.00035 0.00133 -0.01926 D1826 -2.14026 0.00220 0.04242 0.00232 0.04656 -2.09371 D1827 -1.28804 -0.00014 -0.00556 -0.00069 -0.00671 -1.29475 D1828 0.00250 -0.00020 -0.00821 -0.00088 -0.00897 -0.00647 D1829 -0.49992 -0.00020 0.00533 -0.00624 -0.00068 -0.50060 D1830 -2.61959 0.00200 0.04626 -0.00357 0.04454 -2.57505 D1831 -1.76737 -0.00034 -0.00172 -0.00659 -0.00872 -1.77609 D1832 2.57663 -0.00231 -0.05076 0.00337 -0.04862 2.52802 D1833 2.07421 -0.00231 -0.03722 -0.00199 -0.04033 2.03389 D1834 -0.04546 -0.00012 0.00371 0.00068 0.00490 -0.04056 D1835 0.80676 -0.00245 -0.04427 -0.00234 -0.04837 0.75839 D1836 1.81475 0.00023 0.03146 -0.00450 0.02758 1.84233 D1837 -0.00977 -0.00021 -0.00692 -0.00194 -0.00926 -0.01902 D1838 -0.69749 0.00045 0.01570 -0.00134 0.01390 -0.68359 D1839 1.61549 -0.00006 0.00746 0.00091 0.00762 1.62311 D1840 1.83915 0.00024 0.00723 0.01450 0.02065 1.85980 D1841 0.36402 -0.00038 -0.00390 -0.00345 -0.00895 0.35506 D1842 -0.20236 -0.00096 -0.04330 -0.01104 -0.05404 -0.25640 D1843 -0.89008 -0.00030 -0.02068 -0.01044 -0.03088 -0.92096 D1844 1.42290 -0.00081 -0.02892 -0.00820 -0.03717 1.38574 D1845 1.64656 -0.00051 -0.02915 0.00539 -0.02413 1.62243 D1846 0.17142 -0.00113 -0.04027 -0.01255 -0.05373 0.11769 D1847 -1.00370 -0.00015 -0.01005 -0.00108 -0.01146 -1.01516 D1848 -1.69142 0.00050 0.01258 -0.00047 0.01169 -1.67973 D1849 0.62156 0.00000 0.00434 0.00177 0.00541 0.62697 D1850 0.84522 0.00030 0.00411 0.01536 0.01845 0.86366 D1851 -0.62992 -0.00032 -0.00702 -0.00258 -0.01116 -0.64108 D1852 1.71135 -0.00076 -0.01975 0.00455 -0.01616 1.69519 D1853 1.02363 -0.00010 0.00287 0.00515 0.00700 1.03062 D1854 -2.94658 -0.00061 -0.00537 0.00739 0.00072 -2.94586 D1855 -2.72292 -0.00031 -0.00560 0.02098 0.01375 -2.70917 D1856 2.08513 -0.00093 -0.01672 0.00304 -0.01585 2.06928 D1857 0.50962 -0.00014 -0.01898 0.00212 -0.01643 0.49319 D1858 1.47032 -0.00019 -0.02470 -0.00233 -0.02683 1.44349 D1859 0.01940 -0.00004 0.00214 0.00036 0.00244 0.02184 D1860 2.25651 -0.00086 -0.03986 -0.00317 -0.04268 2.21382 D1861 -0.96930 0.00007 0.00719 0.00428 0.01191 -0.95738 D1862 -0.00860 0.00002 0.00147 -0.00016 0.00151 -0.00709 D1863 -1.45952 0.00017 0.02832 0.00252 0.03078 -1.42874 D1864 0.77759 -0.00065 -0.01369 -0.00100 -0.01434 0.76325 D1865 -0.00682 0.00002 0.00467 0.00269 0.00787 0.00106 D1866 0.95388 -0.00003 -0.00105 -0.00176 -0.00253 0.95135 D1867 -0.49704 0.00011 0.02579 0.00093 0.02674 -0.47030 D1868 1.74007 -0.00071 -0.01621 -0.00260 -0.01838 1.72169 D1869 -1.73134 0.00039 0.01427 0.00328 0.01790 -1.71344 D1870 -0.77065 0.00034 0.00854 -0.00116 0.00750 -0.76314 D1871 -2.22157 0.00048 0.03539 0.00153 0.03677 -2.18479 D1872 0.01555 -0.00034 -0.00661 -0.00200 -0.00835 0.00719 D1873 0.99447 0.00026 0.01065 0.00393 0.01545 1.00992 D1874 0.21551 0.00084 0.03980 0.01325 0.05268 0.26819 D1875 -0.00747 0.00025 0.00821 0.00352 0.01218 0.00471 D1876 -1.73743 0.00096 0.02138 -0.00250 0.01956 -1.71787 D1877 1.67037 -0.00005 -0.00623 0.00406 -0.00135 1.66902 D1878 0.89141 0.00054 0.02293 0.01339 0.03589 0.92729 D1879 0.66843 -0.00006 -0.00866 0.00365 -0.00462 0.66382 D1880 -1.06153 0.00066 0.00451 -0.00236 0.00276 -1.05877 D1881 0.56245 0.00025 0.00503 0.00183 0.00785 0.57030 D1882 -0.21651 0.00083 0.03419 0.01115 0.04508 -0.17143 D1883 -0.43949 0.00024 0.00260 0.00141 0.00458 -0.43491 D1884 -2.16945 0.00095 0.01577 -0.00460 0.01196 -2.15749 D1885 -0.88167 0.00007 0.00661 -0.01131 -0.00319 -0.88485 D1886 -1.66062 0.00065 0.03576 -0.00198 0.03405 -1.62658 D1887 -1.88360 0.00006 0.00417 -0.01172 -0.00646 -1.89006 D1888 2.66962 0.00077 0.01734 -0.01773 0.00092 2.67055 D1889 -0.66648 0.00016 -0.00459 0.00010 -0.00341 -0.66990 D1890 -1.44544 0.00074 0.02457 0.00942 0.03382 -1.41163 D1891 -1.66842 0.00014 -0.00702 -0.00032 -0.00668 -1.67510 D1892 2.88480 0.00086 0.00615 -0.00633 0.00070 2.88550 D1893 1.64078 0.00045 0.01051 -0.00434 0.00473 1.64551 D1894 -0.00389 0.00020 0.00655 0.00287 0.00964 0.00575 D1895 0.58454 0.00059 0.00479 0.00559 0.01076 0.59530 D1896 -0.39206 0.00071 0.03167 0.01017 0.04295 -0.34911 D1897 0.95545 -0.00003 0.00191 0.00139 0.00322 0.95867 D1898 -1.72681 0.00075 0.03373 -0.00173 0.03347 -1.69334 D1899 -1.51648 0.00041 0.00663 0.00265 0.00932 -1.50716 D1900 -1.54838 0.00016 0.00439 0.00052 0.00545 -1.54294 D1901 -0.95996 0.00055 0.00262 0.00324 0.00657 -0.95339 D1902 -1.93656 0.00067 0.02950 0.00781 0.03876 -1.89780 D1903 -0.58905 -0.00007 -0.00026 -0.00096 -0.00097 -0.59002 D1904 3.01188 0.00070 0.03156 -0.00408 0.02928 3.04115 D1905 -3.06097 0.00037 0.00446 0.00030 0.00512 -3.05585 D1906 -1.70599 0.00022 0.02159 -0.00268 0.01930 -1.68669 D1907 -1.11757 0.00061 0.01983 0.00004 0.02042 -1.09715 D1908 -2.09416 0.00073 0.04671 0.00461 0.05261 -2.04155 D1909 -0.74665 -0.00001 0.01695 -0.00416 0.01288 -0.73377 D1910 2.85427 0.00076 0.04877 -0.00728 0.04313 2.89740 D1911 3.06460 0.00043 0.02167 -0.00290 0.01898 3.08358 D1912 -0.47264 -0.00010 0.00185 0.00071 0.00247 -0.47017 D1913 0.11578 0.00030 0.00008 0.00342 0.00359 0.11937 D1914 -0.86081 0.00041 0.02697 0.00800 0.03578 -0.82503 D1915 0.48670 -0.00033 -0.00280 -0.00077 -0.00395 0.48275 D1916 -2.19556 0.00045 0.02903 -0.00390 0.02629 -2.16927 D1917 -1.98523 0.00011 0.00192 0.00049 0.00214 -1.98309 D1918 0.45909 -0.00002 0.00131 0.00867 0.00968 0.46877 D1919 1.04751 0.00037 -0.00045 0.01138 0.01080 1.05831 D1920 0.07091 0.00048 0.02643 0.01596 0.04299 0.11391 D1921 1.41842 -0.00026 -0.00333 0.00718 0.00327 1.42169 D1922 -1.26384 0.00052 0.02849 0.00406 0.03351 -1.23033 D1923 -1.05350 0.00018 0.00139 0.00844 0.00936 -1.04414 D1924 -0.96530 -0.00016 -0.00013 -0.00014 0.00007 -0.96523 D1925 0.22428 -0.00063 -0.03639 -0.00796 -0.04664 0.17764 D1926 -0.59536 -0.00026 -0.01346 -0.00203 -0.01678 -0.61214 D1927 -0.01258 -0.00012 -0.00815 -0.00153 -0.00977 -0.02235 D1928 1.49900 -0.00012 -0.01078 -0.00167 -0.01231 1.48669 D1929 1.69256 -0.00064 -0.05385 -0.00132 -0.05818 1.63438 D1930 -0.44159 0.00030 0.00583 0.00503 0.01247 -0.42912 D1931 0.74799 -0.00016 -0.03044 -0.00279 -0.03424 0.71375 D1932 -0.07166 0.00020 -0.00750 0.00314 -0.00437 -0.07603 D1933 0.51113 0.00034 -0.00220 0.00364 0.00263 0.51376 D1934 2.02271 0.00034 -0.00482 0.00350 0.00010 2.02280 D1935 2.21627 -0.00017 -0.04790 0.00384 -0.04578 2.17049 D1936 -1.39549 -0.00033 0.00764 -0.00690 0.00206 -1.39342 D1937 -0.20591 -0.00080 -0.02862 -0.01472 -0.04465 -0.25056 D1938 -1.02555 -0.00043 -0.00569 -0.00878 -0.01479 -1.04034 D1939 -0.44277 -0.00029 -0.00038 -0.00829 -0.00778 -0.45055 D1940 1.06881 -0.00029 -0.00301 -0.00843 -0.01032 1.05850 D1941 1.26237 -0.00081 -0.04608 -0.00808 -0.05619 1.20618 D1942 0.59452 -0.00012 0.00212 0.00317 0.00539 0.59991 D1943 1.78410 -0.00059 -0.03415 -0.00465 -0.04132 1.74277 D1944 0.96445 -0.00022 -0.01122 0.00128 -0.01146 0.95299 D1945 1.54724 -0.00009 -0.00591 0.00178 -0.00445 1.54278 D1946 3.05882 -0.00009 -0.00854 0.00164 -0.00699 3.05183 D1947 -3.03081 -0.00060 -0.05161 0.00198 -0.05286 -3.08367 D1948 0.75112 -0.00061 -0.01837 0.00390 -0.01432 0.73680 D1949 1.94069 -0.00108 -0.05463 -0.00392 -0.06103 1.87966 D1950 1.12105 -0.00071 -0.03170 0.00201 -0.03117 1.08988 D1951 1.70384 -0.00057 -0.02640 0.00251 -0.02416 1.67967 D1952 -3.06777 -0.00057 -0.02902 0.00237 -0.02670 -3.09447 D1953 -2.87421 -0.00109 -0.07209 0.00271 -0.07257 -2.94678 D1954 1.11260 -0.00037 -0.06856 -0.00299 -0.06682 1.04577 D1955 1.69884 -0.00077 -0.04109 -0.00273 -0.04090 1.65794 D1956 1.00637 0.00001 -0.05328 -0.00631 -0.05803 0.94834 D1957 1.59261 -0.00039 -0.02582 -0.00606 -0.03210 1.56051 D1958 -0.10493 -0.00011 -0.06152 -0.01340 -0.07352 -0.17845 D1959 0.48131 -0.00052 -0.03406 -0.01314 -0.04759 0.43372 D1960 -0.84615 -0.00044 -0.04479 -0.01182 -0.05765 -0.90380 D1961 -0.25990 -0.00084 -0.01732 -0.01156 -0.03173 -0.29163 D1962 -0.56159 0.00011 -0.04654 -0.00665 -0.05248 -0.61407 D1963 0.02465 -0.00030 -0.01907 -0.00640 -0.02655 -0.00190 D1964 -1.47243 0.00041 -0.04121 -0.00406 -0.04688 -1.51931 D1965 -0.88619 0.00001 -0.01374 -0.00381 -0.02095 -0.90714 D1966 -1.12162 -0.00097 -0.01926 -0.02229 -0.04297 -1.16459 D1967 -1.68098 -0.00044 -0.00905 -0.01625 -0.02622 -1.70720 D1968 -0.67087 -0.00074 -0.01988 -0.02010 -0.04132 -0.71220 D1969 0.55779 -0.00082 -0.02907 -0.01952 -0.04790 0.50989 D1970 1.15320 -0.00100 -0.01901 -0.01741 -0.03646 1.11674 D1971 0.07161 -0.00112 -0.04460 -0.01595 -0.06279 0.00882 D1972 -0.48774 -0.00059 -0.03439 -0.00991 -0.04604 -0.53378 D1973 0.52236 -0.00088 -0.04522 -0.01376 -0.06114 0.46122 D1974 1.75102 -0.00097 -0.05441 -0.01318 -0.06772 1.68330 D1975 2.34644 -0.00115 -0.04435 -0.01107 -0.05628 2.29015 D1976 -1.06119 -0.00071 -0.01622 -0.01120 -0.02892 -1.09011 D1977 -1.62054 -0.00018 -0.00601 -0.00516 -0.01217 -1.63272 D1978 -0.61044 -0.00047 -0.01684 -0.00901 -0.02727 -0.63771 D1979 0.61822 -0.00056 -0.02603 -0.00843 -0.03385 0.58437 D1980 1.21364 -0.00074 -0.01596 -0.00632 -0.02241 1.19122 D1981 0.78321 -0.00034 -0.01455 -0.00015 -0.03260 0.75061 D1982 0.22386 0.00019 -0.00434 0.00589 -0.01585 0.20800 D1983 1.23396 -0.00010 -0.01517 0.00204 -0.03096 1.20301 D1984 2.46262 -0.00019 -0.02436 0.00262 -0.03753 2.42509 D1985 3.05804 -0.00037 -0.01430 0.00473 -0.02609 3.03194 D1986 0.47895 -0.00045 -0.01028 -0.00561 -0.01673 0.46222 D1987 -0.08040 0.00008 -0.00008 0.00043 0.00002 -0.08038 D1988 0.92970 -0.00021 -0.01091 -0.00342 -0.01508 0.91462 D1989 2.15836 -0.00030 -0.02009 -0.00284 -0.02166 2.13671 D1990 2.75378 -0.00048 -0.01003 -0.00073 -0.01022 2.74356 D1991 -3.09644 0.00023 0.00838 0.01090 -0.01655 -3.11299 D1992 -1.88891 0.00045 0.00885 0.01492 -0.00905 -1.89796 D1993 3.09731 -0.00032 0.01125 0.00219 0.01187 3.10918 D1994 1.91042 -0.00095 0.01300 -0.00358 0.00838 1.91880 D1995 -2.01959 -0.00023 -0.01171 0.00441 -0.01125 -2.03083 D1996 0.67636 -0.00025 -0.01374 0.00026 -0.01304 0.66331 D1997 -2.95677 -0.00088 -0.00026 -0.00413 -0.00228 -2.95905 D1998 2.61355 -0.00033 -0.02187 -0.00339 -0.02463 2.58892 D1999 1.37844 0.00004 -0.00794 0.00217 -0.00553 1.37292 D2000 1.64827 -0.00035 -0.01152 -0.00082 -0.01191 1.63635 D2001 -0.05130 -0.00004 -0.00163 -0.00039 -0.00162 -0.05292 D2002 2.59876 -0.00068 0.01186 -0.00478 0.00914 2.60790 D2003 1.88590 -0.00013 -0.00976 -0.00405 -0.01320 1.87269 D2004 0.65079 0.00024 0.00418 0.00152 0.00590 0.65668 D2005 0.92061 -0.00014 0.00059 -0.00147 -0.00049 0.92012 D2006 -2.56452 0.00001 0.01981 0.00160 0.01993 -2.54460 D2007 0.08554 -0.00062 0.03330 -0.00278 0.03069 0.11622 D2008 -0.62733 -0.00007 0.01168 -0.00205 0.00834 -0.61899 D2009 -1.86244 0.00030 0.02561 0.00352 0.02744 -1.83499 D2010 -1.59261 -0.00008 0.02203 0.00053 0.02105 -1.57156 D2011 -1.85253 0.00004 0.01013 0.00365 0.01402 -1.83851 D2012 0.79753 -0.00060 0.02362 -0.00074 0.02478 0.82231 D2013 0.08466 -0.00005 0.00200 -0.00001 0.00244 0.08710 D2014 -1.15044 0.00032 0.01593 0.00556 0.02154 -1.12890 D2015 -0.88062 -0.00006 0.01235 0.00257 0.01515 -0.86547 D2016 -0.77760 -0.00033 0.01122 -0.00212 0.00992 -0.76767 D2017 1.87246 -0.00097 0.02471 -0.00650 0.02068 1.89315 D2018 1.15960 -0.00042 0.00309 -0.00577 -0.00166 1.15794 D2019 -0.07551 -0.00005 0.01702 -0.00020 0.01744 -0.05807 D2020 0.19431 -0.00043 0.01344 -0.00319 0.01105 0.20536 D2021 -1.04136 0.00004 0.00671 0.00292 0.00917 -1.03220 D2022 1.60869 -0.00059 0.02020 -0.00147 0.01993 1.62862 D2023 0.89583 -0.00004 -0.00142 -0.00073 -0.00242 0.89341 D2024 -0.33928 0.00032 0.01251 0.00483 0.01668 -0.32260 D2025 -0.06945 -0.00006 0.00893 0.00184 0.01030 -0.05916 D2026 -0.64367 -0.00015 -0.00614 -0.00572 -0.01204 -0.65572 D2027 0.32574 -0.00029 -0.00773 -0.00644 -0.01401 0.31173 D2028 -3.11866 -0.00019 -0.01423 -0.00746 -0.02186 -3.14051 D2029 -2.48671 0.00008 0.00511 -0.00201 0.00345 -2.48325 D2030 -1.28983 -0.00044 -0.01560 -0.00658 -0.02237 -1.31219 D2031 -1.55258 -0.00001 -0.01197 -0.00329 -0.01565 -1.56823 D2032 0.94139 0.00020 -0.00058 -0.00736 -0.00727 0.93411 D2033 2.74060 -0.00025 -0.01250 -0.00792 -0.02052 2.72008 D2034 1.52699 -0.00022 -0.00356 -0.00709 -0.01006 1.51694 D2035 0.03666 -0.00021 -0.01050 -0.00268 -0.01327 0.02338 D2036 1.00607 -0.00035 -0.01209 -0.00340 -0.01524 0.99083 D2037 -2.43832 -0.00026 -0.01859 -0.00442 -0.02309 -2.46141 D2038 -1.80637 0.00002 0.00075 0.00103 0.00222 -1.80415 D2039 -0.60949 -0.00050 -0.01996 -0.00354 -0.02360 -0.63309 D2040 -0.87225 -0.00008 -0.01633 -0.00025 -0.01688 -0.88913 D2041 1.62172 0.00014 -0.00494 -0.00432 -0.00850 1.61321 D2042 -2.86225 -0.00032 -0.01686 -0.00488 -0.02175 -2.88400 D2043 2.20733 -0.00028 -0.00792 -0.00405 -0.01129 2.19604 D2044 2.52369 0.00009 0.00987 0.00747 0.01721 2.54090 D2045 -2.79009 -0.00006 0.00827 0.00676 0.01524 -2.77484 D2046 0.04871 0.00004 0.00178 0.00573 0.00740 0.05610 D2047 0.68066 0.00032 0.02112 0.01119 0.03271 0.71336 D2048 1.87754 -0.00020 0.00040 0.00661 0.00689 1.88442 D2049 1.61478 0.00022 0.00404 0.00990 0.01360 1.62838 D2050 -2.17444 0.00043 0.01542 0.00584 0.02198 -2.15246 D2051 -0.37522 -0.00002 0.00351 0.00527 0.00873 -0.36649 D2052 -1.58883 0.00001 0.01244 0.00610 0.01920 -1.56963 D2053 1.81857 0.00007 0.00752 0.00265 0.01087 1.82943 D2054 2.78798 -0.00008 0.00593 0.00193 0.00890 2.79688 D2055 -0.65641 0.00002 -0.00056 0.00091 0.00105 -0.65536 D2056 -0.02446 0.00030 0.01877 0.00636 0.02636 0.00190 D2057 1.17242 -0.00022 -0.00194 0.00179 0.00054 1.17296 D2058 0.90966 0.00020 0.00169 0.00508 0.00726 0.91692 D2059 -2.87956 0.00041 0.01308 0.00101 0.01564 -2.86392 D2060 -1.08034 -0.00004 0.00117 0.00045 0.00239 -1.07795 D2061 -2.29395 -0.00001 0.01010 0.00128 0.01285 -2.28110 D2062 0.73745 0.00041 -0.00026 0.00511 0.00395 0.74140 D2063 1.70686 0.00027 -0.00186 0.00439 0.00198 1.70884 D2064 -1.73753 0.00037 -0.00835 0.00337 -0.00586 -1.74340 D2065 -1.10558 0.00065 0.01099 0.00882 0.01945 -1.08614 D2066 0.09130 0.00012 -0.00973 0.00425 -0.00638 0.08492 D2067 -0.17146 0.00055 -0.00609 0.00754 0.00034 -0.17112 D2068 2.32251 0.00076 0.00530 0.00347 0.00872 2.33123 D2069 -2.16146 0.00031 -0.00662 0.00291 -0.00453 -2.16599 D2070 2.90812 0.00034 0.00231 0.00374 0.00594 2.91405 D2071 -0.60990 -0.00003 0.00360 -0.00333 0.00032 -0.60958 D2072 -2.54020 -0.00010 -0.00023 -0.00358 -0.00404 -2.54425 D2073 3.04522 -0.00013 -0.01025 -0.00751 -0.01821 3.02701 D2074 -1.33067 -0.00017 0.00273 -0.00389 -0.00126 -1.33193 D2075 0.07074 -0.00011 -0.00142 -0.00052 -0.00171 0.06903 D2076 -1.85957 -0.00017 -0.00525 -0.00076 -0.00606 -1.86563 D2077 -2.55733 -0.00020 -0.01527 -0.00470 -0.02023 -2.57756 D2078 -0.65003 -0.00025 -0.00229 -0.00107 -0.00328 -0.65331 D2079 2.55786 0.00018 0.01835 0.00958 0.02841 2.58627 D2080 0.62755 0.00012 0.01453 0.00933 0.02405 0.65161 D2081 -0.07021 0.00009 0.00451 0.00540 0.00989 -0.06032 D2082 1.83709 0.00004 0.01749 0.00902 0.02684 1.86393 D2083 1.85352 0.00018 0.01659 0.00497 0.02265 1.87617 D2084 -0.07678 0.00011 0.01277 0.00473 0.01829 -0.05849 D2085 -0.77455 0.00009 0.00275 0.00079 0.00413 -0.77042 D2086 1.13275 0.00004 0.01573 0.00442 0.02107 1.15383 D2087 0.77174 0.00052 0.00866 0.00712 0.01590 0.78764 D2088 -1.15857 0.00045 0.00483 0.00688 0.01154 -1.14703 D2089 -1.85633 0.00043 -0.00519 0.00294 -0.00262 -1.85896 D2090 0.05097 0.00038 0.00779 0.00657 0.01433 0.06529 D2091 -0.40838 0.00014 0.00643 -0.00586 -0.00026 -0.40864 D2092 -1.54616 -0.00001 0.00657 -0.00769 -0.00267 -1.54882 D2093 -2.73138 -0.00013 0.01565 -0.00488 0.00865 -2.72273 D2094 -0.95528 -0.00045 0.00246 -0.00956 -0.00913 -0.96440 D2095 2.96144 0.00031 0.02055 -0.00690 0.01185 2.97329 D2096 0.08311 0.00004 -0.00353 -0.00269 -0.00691 0.07621 D2097 -1.05466 -0.00011 -0.00339 -0.00452 -0.00931 -1.06398 D2098 -2.23989 -0.00023 0.00569 -0.00171 0.00201 -2.23788 D2099 -0.46378 -0.00055 -0.00750 -0.00639 -0.01578 -0.47956 D2100 -2.83026 0.00021 0.01059 -0.00373 0.00520 -2.82505 D2101 2.86151 0.00010 -0.01188 0.00623 -0.00402 2.85748 D2102 1.72373 -0.00005 -0.01174 0.00439 -0.00643 1.71730 D2103 0.53851 -0.00018 -0.00266 0.00721 0.00489 0.54339 D2104 2.31461 -0.00050 -0.01586 0.00253 -0.01289 2.30172 D2105 -0.05186 0.00027 0.00223 0.00519 0.00808 -0.04378 D2106 2.39343 -0.00019 -0.00267 -0.00140 -0.00039 2.39303 D2107 1.25565 -0.00033 -0.00253 -0.00323 -0.00280 1.25285 D2108 0.07043 -0.00046 0.00655 -0.00041 0.00852 0.07894 D2109 1.84653 -0.00078 -0.00665 -0.00509 -0.00927 1.83727 D2110 -0.51994 -0.00001 0.01144 -0.00243 0.01171 -0.50823 D2111 0.97102 0.00079 -0.00763 0.00428 0.00310 0.97412 D2112 -0.16676 0.00065 -0.00749 0.00244 0.00069 -0.16607 D2113 -1.35198 0.00052 0.00159 0.00526 0.01201 -1.33997 D2114 0.42412 0.00020 -0.01161 0.00058 -0.00577 0.41835 D2115 -1.94235 0.00097 0.00648 0.00324 0.01520 -1.92714 D2116 1.28440 0.00005 -0.00715 -0.00198 -0.00866 1.27574 D2117 0.14662 -0.00009 -0.00701 -0.00381 -0.01107 0.13555 D2118 -1.03860 -0.00022 0.00207 -0.00099 0.00025 -1.03835 D2119 0.73750 -0.00054 -0.01113 -0.00567 -0.01753 0.71997 D2120 -1.62897 0.00023 0.00697 -0.00301 0.00345 -1.62553 D2121 1.72018 0.00000 0.02720 -0.00894 0.01787 1.73805 D2122 0.02439 -0.00018 0.01645 -0.00158 0.03044 0.05483 D2123 -0.68143 -0.00044 0.01297 -0.00519 0.02141 -0.66002 D2124 -1.43798 -0.00132 0.01747 -0.01132 0.01929 -1.41870 D2125 -1.60959 -0.00003 0.02020 -0.00049 0.03125 -1.57834 D2126 -1.16146 0.00017 -0.24621 0.03571 -0.18882 -1.35029 D2127 0.41091 -0.00075 0.01516 -0.00437 0.02734 0.43825 D2128 1.44510 -0.00031 0.04227 -0.00022 0.06419 1.50928 D2129 0.73393 -0.00026 0.00086 -0.00183 0.00044 0.73437 D2130 0.02810 -0.00052 -0.00263 -0.00544 -0.00859 0.01952 D2131 -0.72844 -0.00139 0.00187 -0.01157 -0.01071 -0.73915 D2132 -0.90005 -0.00010 0.00461 -0.00074 0.00125 -0.89880 D2133 -0.45192 0.00010 -0.26181 0.03545 -0.21882 -0.67074 D2134 1.12045 -0.00082 -0.00044 -0.00462 -0.00266 1.11779 D2135 2.15464 -0.00038 0.02667 -0.00047 0.03419 2.18883 D2136 1.67588 -0.00072 -0.03757 0.00178 -0.03909 1.63679 D2137 0.97006 -0.00098 -0.04105 -0.00183 -0.04812 0.92194 D2138 0.21351 -0.00185 -0.03655 -0.00796 -0.05024 0.16327 D2139 0.04190 -0.00056 -0.03382 0.00288 -0.03828 0.00362 D2140 0.49003 -0.00037 -0.30023 0.03907 -0.25835 0.23168 D2141 2.06240 -0.00129 -0.03886 -0.00100 -0.04219 2.02021 D2142 3.09659 -0.00085 -0.01175 0.00314 -0.00534 3.09125 D2143 -1.58486 0.00076 -1.11706 0.02121 -0.31665 -1.90151 D2144 -1.01059 0.00054 0.01009 0.01029 0.02019 -0.99039 D2145 0.00089 0.00086 -0.00650 0.01350 0.00392 0.00481 D2146 0.56429 0.00063 -0.00887 0.00947 -0.00043 0.56386 D2147 0.79235 0.00146 -0.01353 0.01363 -0.00130 0.79106 D2148 1.46946 0.00050 -0.02114 0.00463 -0.01702 1.45244 D2149 -1.60029 0.00037 0.02153 0.00580 0.02856 -1.57173 D2150 -0.58882 0.00069 0.00493 0.00901 0.01229 -0.57653 D2151 -0.02542 0.00047 0.00256 0.00498 0.00794 -0.01747 D2152 0.20265 0.00129 -0.00210 0.00913 0.00707 0.20972 D2153 0.87975 0.00033 -0.00971 0.00014 -0.00865 0.87110 D2154 -0.02513 0.00030 0.01918 0.00644 0.02708 0.00196 D2155 0.60828 0.00129 0.02647 0.01452 0.04070 0.64898 D2156 -0.93681 0.00024 0.01988 0.00663 0.02865 -0.90816 D2157 -1.64959 0.00063 0.03193 0.00182 0.03371 -1.61587 D2158 0.77347 0.00024 0.01914 0.00458 0.02569 0.79915 D2159 -0.79308 0.00006 0.02190 -0.00066 0.02609 -0.76699 D2160 -0.15968 0.00105 0.02919 0.00742 0.03971 -0.11997 D2161 -1.70476 0.00001 0.02259 -0.00047 0.02766 -1.67710 D2162 -2.41754 0.00040 0.03465 -0.00527 0.03272 -2.38482 D2163 0.00551 0.00001 0.02186 -0.00252 0.02469 0.03021 D2164 0.71596 0.00037 0.06163 0.01308 0.07152 0.78748 D2165 1.34936 0.00137 0.06891 0.02116 0.08514 1.43450 D2166 -0.19573 0.00032 0.06232 0.01326 0.07309 -0.12263 D2167 -0.90850 0.00071 0.07438 0.00846 0.07815 -0.83035 D2168 1.51455 0.00032 0.06159 0.01122 0.07013 1.58468 D2169 0.74374 0.00003 0.01132 0.00921 0.02164 0.76538 D2170 -0.08016 0.00010 0.01294 0.00481 0.01882 -0.06134 D2171 -0.01515 -0.00015 0.01404 0.00327 0.02151 0.00637 D2172 -0.83905 -0.00008 0.01566 -0.00113 0.01870 -0.82036 D2173 1.47783 0.00009 0.05361 0.01530 0.06756 1.54539 D2174 0.65392 0.00016 0.05524 0.01090 0.06474 0.71866 D2175 1.16366 0.00020 0.09523 0.02619 0.12413 1.28779 D2176 -3.04306 0.00005 0.07772 0.02288 0.10232 -2.94074 D2177 0.97265 0.00043 0.01684 0.00186 0.01968 0.99233 D2178 -0.08174 0.00083 0.02910 0.00735 0.03831 -0.04343 D2179 2.00431 -0.00005 0.00347 -0.00408 -0.00105 2.00326 D2180 -0.59892 0.00070 0.01239 0.00478 0.01750 -0.58142 D2181 -0.84819 0.00025 0.01720 0.00360 0.02201 -0.82619 D2182 -1.57258 0.00068 0.00729 0.00240 0.01119 -1.56139 D2183 2.73476 0.00119 0.00271 0.00206 0.00524 2.74000 D2184 -2.80302 0.00039 0.02098 0.00042 0.02197 -2.78105 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2.20591 -0.00001 -0.00219 0.00818 0.00617 2.21209 D2868 1.67937 -0.00029 0.00608 0.00081 0.00768 1.68706 D2869 0.00971 0.00037 -0.01808 -0.00021 -0.01942 -0.00971 D2870 0.53350 0.00007 0.00445 0.00210 0.00565 0.53915 D2871 1.82420 0.00009 0.02839 -0.00159 0.02617 1.85036 D2872 0.40933 -0.00015 -0.02123 0.00309 -0.02178 0.38754 D2873 -0.21413 0.00012 0.00732 0.00477 0.00759 -0.20654 D2874 1.48089 -0.00022 -0.02014 -0.00023 -0.02318 1.45772 D2875 0.85743 0.00006 0.00841 0.00144 0.00620 0.86363 D2876 -0.03896 -0.00017 -0.01388 -0.00106 -0.01726 -0.05622 D2877 -0.66242 0.00010 0.01467 0.00062 0.01212 -0.65031 D2878 -0.24129 -0.00126 -0.01461 -0.00549 -0.02317 -0.26446 D2879 -0.86475 -0.00098 0.01393 -0.00381 0.00620 -0.85855 D2880 -0.98400 0.00038 -0.01345 0.00388 -0.01256 -0.99656 D2881 -1.60746 0.00066 0.01509 0.00556 0.01682 -1.59064 D2882 1.66118 0.00033 -0.01656 0.00748 -0.01185 1.64933 D2883 1.03772 0.00061 0.01198 0.00916 0.01753 1.05524 D2884 -1.75219 0.00066 -0.01083 0.01179 0.00168 -1.75051 D2885 0.01972 -0.00007 0.00216 0.00112 0.00366 0.02338 D2886 0.82952 0.00008 0.00293 0.00284 0.00646 0.83599 D2887 1.76882 0.00001 -0.01018 -0.00114 -0.01209 1.75674 D2888 0.64308 0.00020 -0.00468 0.00487 -0.00019 0.64290 D2889 2.53654 -0.00014 -0.02770 -0.00036 -0.02752 2.50902 D2890 -0.60468 -0.00071 0.00396 -0.00263 0.00199 -0.60269 D2891 0.20512 -0.00056 0.00474 -0.00091 0.00480 0.20992 D2892 1.14442 -0.00064 -0.00837 -0.00489 -0.01376 1.13066 D2893 0.01868 -0.00045 -0.00287 0.00112 -0.00185 0.01682 D2894 1.91213 -0.00079 -0.02589 -0.00411 -0.02918 1.88295 D2895 -1.84941 0.00005 0.00718 0.00277 0.01023 -1.83918 D2896 -1.03961 0.00020 0.00796 0.00449 0.01303 -1.02658 D2897 -0.10031 0.00012 -0.00516 0.00051 -0.00552 -0.10583 D2898 -1.22605 0.00032 0.00034 0.00653 0.00638 -1.21967 D2899 0.66741 -0.00002 -0.02268 0.00130 -0.02095 0.64646 D2900 -0.92888 0.00005 0.00251 0.00292 0.00604 -0.92284 D2901 -0.11908 0.00020 0.00329 0.00463 0.00885 -0.11023 D2902 0.82022 0.00012 -0.00982 0.00066 -0.00970 0.81051 D2903 -0.30552 0.00032 -0.00432 0.00667 0.00220 -0.30333 D2904 1.58793 -0.00002 -0.02734 0.00144 -0.02513 1.56280 D2905 -2.56602 0.00035 0.02087 0.00078 0.02137 -2.54465 D2906 -1.75622 0.00050 0.02164 0.00250 0.02418 -1.73204 D2907 -0.81692 0.00042 0.00853 -0.00148 0.00563 -0.81130 D2908 -1.94266 0.00062 0.01403 0.00453 0.01753 -1.92513 D2909 -0.04920 0.00028 -0.00899 -0.00070 -0.00980 -0.05901 D2910 -0.39693 0.00035 0.01379 0.00260 0.01975 -0.37718 D2911 -1.49107 0.00021 0.01406 0.00145 0.01697 -1.47409 D2912 0.87997 0.00032 0.00193 0.00017 0.00412 0.88408 D2913 0.24919 0.00067 0.00975 0.00646 0.01903 0.26822 D2914 0.00949 0.00026 0.01009 0.00294 0.01466 0.02415 D2915 -1.67790 0.00009 0.01853 -0.00397 0.01622 -1.66168 D2916 0.28514 -0.00006 -0.00401 -0.00078 -0.00153 0.28362 D2917 -0.80899 -0.00020 -0.00374 -0.00193 -0.00430 -0.81329 D2918 1.56204 -0.00009 -0.01587 -0.00321 -0.01715 1.54488 D2919 0.93127 0.00025 -0.00805 0.00308 -0.00225 0.92902 D2920 0.69156 -0.00015 -0.00771 -0.00044 -0.00662 0.68495 D2921 -0.99583 -0.00032 0.00073 -0.00735 -0.00506 -1.00088 D2922 1.57836 0.00009 0.01316 -0.00237 0.00993 1.58829 Item Value Threshold Converged? Maximum Force 0.012126 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.406813 0.001800 NO RMS Displacement 0.019094 0.001200 NO Predicted change in Energy=-3.672466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.698179 3.599133 1.966200 2 34 0 1.962934 3.988652 2.275852 3 48 0 1.673527 5.009545 -0.212401 4 48 0 1.420396 1.289566 2.150715 5 34 0 5.537701 5.275293 -0.110493 6 34 0 5.849149 1.258127 2.251056 7 48 0 4.810589 3.523459 -2.067337 8 48 0 4.958622 -0.076476 -0.033509 9 34 0 2.160838 3.864357 -2.596011 10 34 0 2.263470 -0.007540 -0.047877 11 48 0 1.424344 1.200384 -2.322270 12 34 0 6.001764 1.097252 -2.307057 13 48 0 4.683404 -0.257627 -4.124143 14 34 0 5.890221 -2.688652 0.076913 15 34 0 2.016323 -0.110140 -4.650535 16 48 0 1.387058 -2.585870 -0.014108 17 48 0 1.188660 -2.628526 -4.153572 18 34 0 2.000307 -4.167521 -2.112275 19 34 0 5.551977 -2.891374 -4.545911 20 48 0 4.696379 -3.647830 -2.067748 21 48 0 4.590962 -3.549966 2.188739 22 34 0 1.938437 -4.040216 2.263314 23 48 0 1.227653 -2.439339 4.261205 24 34 0 5.453288 -2.621078 4.659519 25 48 0 4.593193 -0.104227 4.125973 26 34 0 1.911624 0.141394 4.640606 27 48 0 -1.660959 3.994041 2.210495 28 34 0 -4.446058 4.196877 2.446435 29 48 0 -4.830691 5.268428 0.035653 30 48 0 -4.996854 1.528454 2.318276 31 34 0 -1.105300 5.322213 -0.396156 32 34 0 -1.296152 1.341803 2.273129 33 48 0 -1.872381 3.784743 -2.423285 34 48 0 -2.083246 0.060128 0.024789 35 34 0 -5.084022 4.378427 -2.554474 36 34 0 -4.835061 0.196753 0.045128 37 48 0 -5.530025 1.545275 -2.306013 38 34 0 -1.359342 1.197103 -2.318399 39 48 0 -2.244789 -0.292400 -4.470148 40 34 0 -1.338702 -2.524274 0.108488 41 34 0 -5.037242 0.072915 -4.640367 42 48 0 -5.491577 -2.626000 0.090202 43 48 0 -5.397546 -2.434878 -4.003753 44 34 0 -5.108856 -4.296285 -2.145022 45 34 0 -1.562058 -2.881837 -4.643539 46 48 0 -2.224453 -3.946052 -2.271025 47 48 0 -2.146262 -3.755638 2.329568 48 34 0 -4.906873 -4.024822 2.371914 49 48 0 -5.124171 -2.300107 4.327359 50 34 0 -1.482305 -2.647761 4.725736 51 48 0 -2.090214 -0.026866 4.537056 52 34 0 -4.848719 0.384896 4.793197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0059011 0.0043608 0.0043271 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8793.7211830733 Hartrees. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31296 LenP2D= 64349. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 14 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 33 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 2 forward-backward iterations Matrix for removal 4 Erem= -1196.81314964804 Crem= 0.000D+00 EnCoef did 1 forward-backward iterations Matrix for removal 4 Erem= -1447.27121833768 Crem= 0.000D+00 Matrix for removal 5 Erem= -1479.19426766594 Crem= 0.000D+00 SCF Done: E(RB3LYP) = -1491.74001923 A.U. after 32 cycles Convg = 0.6708D-08 -V/T = 2.3053 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31296 LenP2D= 64349. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.019817974 -0.002629296 -0.004194410 2 34 -0.002001144 -0.004304212 0.008835356 3 48 -0.001676262 0.006650923 -0.006907307 4 48 -0.007487773 -0.007823409 -0.012488541 5 34 -0.007538372 0.003852172 0.011956121 6 34 -0.000608886 -0.000910068 -0.003645224 7 48 -0.008581564 -0.006437126 -0.006988100 8 48 -0.000056662 -0.000920668 -0.017992684 9 34 0.002593924 0.003809691 0.007128321 10 34 -0.000746138 0.002490741 0.011321563 11 48 0.010869872 -0.003476588 -0.009685556 12 34 0.003734122 -0.007298124 -0.001061549 13 48 -0.007175807 0.017601241 -0.004973899 14 34 -0.000023458 0.001875051 -0.004120389 15 34 0.003073045 0.002327024 0.007927655 16 48 -0.006050255 0.003760721 -0.011274584 17 48 -0.001098262 -0.005841010 -0.007966028 18 34 0.001135776 0.006722265 0.007569073 19 34 -0.001434858 -0.006635225 0.007288370 20 48 0.015296988 0.001188780 -0.003686276 21 48 -0.010855899 -0.014264846 -0.006610038 22 34 -0.002432112 0.005551631 0.008274273 23 48 0.005744131 -0.003897112 -0.008994652 24 34 0.004321950 0.002997593 0.007094324 25 48 -0.008341515 0.010690492 -0.003468224 26 34 0.000125081 -0.001496192 0.006221640 27 48 0.021172739 -0.000080160 -0.004911453 28 34 0.000995488 -0.006211846 0.002235986 29 48 0.004231348 0.015958650 -0.008037281 30 48 -0.006200835 -0.012200187 -0.002979372 31 34 -0.010445033 -0.008577495 0.012245040 32 34 -0.008018886 0.000658730 0.011414444 33 48 -0.002021273 -0.013186277 0.008559028 34 48 0.000667419 -0.000880682 -0.002161811 35 34 -0.014715228 0.004820265 -0.008635174 36 34 0.002957970 0.016679146 0.016595931 37 48 0.010352801 -0.009077063 -0.008652531 38 34 0.006933904 0.010019463 0.006058541 39 48 -0.005888306 -0.002394333 0.000749796 40 34 0.006866806 0.017023557 0.013280438 41 34 0.001561791 -0.003691831 0.000877638 42 48 0.001912642 0.002608107 -0.007619857 43 48 -0.004514206 0.000209453 -0.003978749 44 34 0.000447652 -0.007526053 -0.002893166 45 34 0.002010462 0.004235883 0.002057821 46 48 -0.001885954 -0.010521572 0.002313578 47 48 -0.004582404 -0.008084416 -0.001929711 48 34 0.000080081 0.005140572 0.005099828 49 48 0.005236662 -0.011807690 -0.006618414 50 34 -0.005248132 0.001101058 0.009082153 51 48 0.002522915 0.004178891 -0.002147816 52 34 -0.005034321 0.008021379 0.000435878 ------------------------------------------------------------------- Cartesian Forces: Max 0.021172739 RMS 0.007536639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007585498 RMS 0.000662878 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 DE= -3.54D-02 DEPred=-3.67D-02 R= 9.64D-01 SS= 1.41D+00 RLast= 1.94D+00 DXNew= 2.4000D+00 5.8281D+00 Trust test= 9.64D-01 RLast= 1.94D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00313 0.00496 0.00920 0.01492 0.01556 Eigenvalues --- 0.01685 0.01747 0.01787 0.01826 0.01906 Eigenvalues --- 0.01931 0.01989 0.01995 0.02104 0.02167 Eigenvalues --- 0.02184 0.02230 0.02245 0.02280 0.02303 Eigenvalues --- 0.02368 0.02395 0.02404 0.02451 0.02504 Eigenvalues --- 0.02534 0.02566 0.02642 0.02672 0.02713 Eigenvalues --- 0.02784 0.02786 0.02835 0.02940 0.03015 Eigenvalues --- 0.03058 0.03063 0.03131 0.03182 0.03205 Eigenvalues --- 0.03242 0.03352 0.03453 0.03546 0.03669 Eigenvalues --- 0.03712 0.03791 0.03796 0.03891 0.03937 Eigenvalues --- 0.04003 0.04055 0.04089 0.04140 0.04298 Eigenvalues --- 0.04381 0.04533 0.04577 0.04674 0.04753 Eigenvalues --- 0.04923 0.05166 0.05289 0.05316 0.05485 Eigenvalues --- 0.05643 0.05812 0.05865 0.06006 0.06237 Eigenvalues --- 0.06302 0.06413 0.06639 0.06855 0.07052 Eigenvalues --- 0.07475 0.07894 0.09894 0.12387 0.12720 Eigenvalues --- 0.13202 0.13628 0.14207 0.14516 0.14549 Eigenvalues --- 0.15497 0.15638 0.15824 0.16058 0.16638 Eigenvalues --- 0.16777 0.17025 0.17117 0.17451 0.17534 Eigenvalues --- 0.17771 0.17830 0.18280 0.18352 0.18451 Eigenvalues --- 0.18860 0.18967 0.19410 0.19543 0.19618 Eigenvalues --- 0.20060 0.20235 0.20537 0.20724 0.21042 Eigenvalues --- 0.21291 0.21371 0.21560 0.22090 0.22270 Eigenvalues --- 0.22469 0.22843 0.22992 0.23412 0.23516 Eigenvalues --- 0.23796 0.24057 0.24575 0.24707 0.25002 Eigenvalues --- 0.25306 0.25640 0.25812 0.26143 0.26770 Eigenvalues --- 0.26950 0.27272 0.27355 0.28111 0.28220 Eigenvalues --- 0.28739 0.28780 0.28956 0.29389 0.29447 Eigenvalues --- 0.29978 0.30277 0.30386 0.31032 0.31073 Eigenvalues --- 0.31307 0.32045 0.33977 0.37977 0.61984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-5.05376209D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.08418 -2.62558 1.60438 -0.06299 Iteration 1 RMS(Cart)= 0.00986579 RMS(Int)= 0.01725519 Iteration 2 RMS(Cart)= 0.00056247 RMS(Int)= 0.01658293 Iteration 3 RMS(Cart)= 0.00021440 RMS(Int)= 0.01633414 Iteration 4 RMS(Cart)= 0.00008707 RMS(Int)= 0.01623676 Iteration 5 RMS(Cart)= 0.00003556 RMS(Int)= 0.01619763 Iteration 6 RMS(Cart)= 0.00001455 RMS(Int)= 0.01618172 Iteration 7 RMS(Cart)= 0.00000596 RMS(Int)= 0.01617523 Iteration 8 RMS(Cart)= 0.00000244 RMS(Int)= 0.01617257 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.01617149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25370 0.00179 0.00288 0.00853 0.01358 5.26728 R2 7.53147 -0.00156 -0.04757 -0.05308 -0.09898 7.43249 R3 7.58531 0.00063 -0.03235 -0.02698 -0.05936 7.52596 R4 5.28683 -0.00759 -0.04040 -0.04038 -0.08446 5.20238 R5 4.95893 0.00252 0.00645 0.01005 0.01268 4.97161 R6 7.62658 -0.00362 -0.05783 -0.04998 -0.11147 7.51511 R7 7.92261 0.00030 -0.00569 0.00204 -0.00579 7.91682 R8 8.10393 0.00361 0.03748 0.05712 0.09520 8.19913 R9 5.11183 -0.00015 -0.00655 0.00403 0.00053 5.11236 R10 5.20793 0.00071 -0.00528 -0.00002 -0.00248 5.20545 R11 6.84929 -0.00137 -0.03937 -0.05616 -0.09362 6.75567 R12 8.34194 -0.00028 -0.01963 -0.00053 -0.01460 8.32735 R13 7.43755 -0.00077 -0.04076 -0.05568 -0.09680 7.34076 R14 5.08140 0.00186 0.00796 0.00474 0.01094 5.09235 R15 8.24218 0.00029 -0.01264 -0.01799 -0.02854 8.21364 R16 8.02199 -0.00119 -0.03717 -0.00347 -0.03497 7.98702 R17 5.29575 0.00235 0.03224 0.01273 0.03553 5.33128 R18 8.22880 -0.00036 -0.02087 -0.07137 -0.09266 8.13614 R19 8.27086 0.00238 0.01040 0.01543 0.02704 8.29790 R20 5.08019 0.00053 0.01365 0.01289 0.02696 5.10714 R21 8.45440 0.00167 0.03144 0.03022 0.06104 8.51544 R22 8.38889 0.00157 0.02548 0.02595 0.05316 8.44205 R23 8.10515 0.00025 -0.01107 -0.01302 -0.02292 8.08223 R24 7.53784 0.00092 -0.01176 -0.01087 -0.02199 7.51585 R25 5.26388 -0.00066 -0.01942 -0.01101 -0.03071 5.23317 R26 7.74845 0.00092 0.01416 0.00338 0.02197 7.77043 R27 5.13969 0.00319 0.00678 0.01819 0.02800 5.16769 R28 8.08542 0.00186 0.01809 0.01819 0.03745 8.12287 R29 8.39855 0.00027 0.00025 -0.00582 -0.00275 8.39580 R30 5.14993 -0.00316 -0.02808 -0.02288 -0.05653 5.09340 R31 5.27550 0.00069 -0.00246 0.00166 -0.00506 5.27044 R32 4.98141 0.00230 0.00608 0.00904 0.01070 4.99210 R33 7.81851 -0.00115 -0.01443 0.00037 -0.01407 7.80444 R34 5.14647 0.00234 0.00881 0.01051 0.02120 5.16767 R35 7.77510 -0.00046 -0.03041 -0.03397 -0.06567 7.70943 R36 5.12769 -0.00077 -0.01271 -0.00814 -0.02517 5.10251 R37 8.13751 0.00259 0.03777 0.04461 0.08151 8.21902 R38 5.09484 0.00535 0.01453 0.02621 0.04122 5.13606 R39 8.31478 0.00279 0.01584 0.01771 0.03329 8.34807 R40 5.22153 0.00137 -0.00624 0.00131 -0.00724 5.21429 R41 7.75521 0.00088 -0.00871 -0.00037 -0.00835 7.74687 R42 5.24498 0.00130 -0.00108 0.00403 0.00060 5.24558 R43 8.24872 0.00301 0.01753 0.02575 0.04332 8.29203 R44 7.78270 0.00041 -0.00504 0.00356 -0.00080 7.78191 R45 7.82326 0.00080 -0.00537 0.00649 0.00263 7.82589 R46 7.89073 0.00032 -0.00805 0.00195 -0.00489 7.88584 R47 5.24858 -0.00206 -0.01852 -0.01444 -0.03189 5.21669 R48 5.11836 0.00019 0.01463 0.01261 0.02671 5.14507 R49 5.14652 -0.00062 0.01162 0.00935 0.02247 5.16899 R50 7.55749 0.00148 -0.01776 -0.01423 -0.03125 7.52624 R51 5.17134 0.00108 -0.01180 -0.00313 -0.01550 5.15584 R52 8.37998 0.00159 0.03166 0.03264 0.06553 8.44551 R53 8.03295 0.00018 -0.00810 -0.01107 -0.01858 8.01437 R54 7.91827 0.00090 0.01555 -0.00216 0.01486 7.93313 R55 8.26138 0.00141 0.02193 0.02136 0.04465 8.30603 R56 5.26041 0.00207 0.02346 0.01751 0.04212 5.30253 R57 8.51517 -0.00116 0.01936 -0.00603 0.01331 8.52847 R58 4.95511 0.00363 0.01592 0.01308 0.02402 4.97913 R59 5.14483 0.00280 0.01818 0.01623 0.03415 5.17898 R60 7.98066 -0.00112 -0.03227 -0.04571 -0.07915 7.90151 R61 5.30099 -0.00565 -0.04135 -0.03275 -0.07655 5.22444 R62 7.49304 -0.00346 -0.06654 -0.06224 -0.12710 7.36595 R63 4.98001 0.00262 0.00174 0.00672 0.00537 4.98538 R64 4.96022 0.00291 0.00916 0.01113 0.01773 4.97795 R65 5.09675 -0.00061 -0.00269 -0.00574 -0.00920 5.08755 R66 7.83185 0.00087 0.00247 -0.00093 0.00085 7.83269 R67 5.09876 0.00245 0.00508 0.00777 0.01264 5.11140 R68 7.62869 0.00130 -0.01857 -0.01336 -0.03190 7.59679 R69 7.57000 0.00200 -0.01485 -0.00918 -0.02499 7.54501 R70 5.21160 0.00092 -0.00892 -0.00275 -0.01356 5.19804 R71 8.08953 0.00101 -0.00549 -0.00465 -0.01031 8.07922 R72 8.24705 0.00151 0.02545 0.02042 0.04718 8.29424 R73 5.15746 0.00411 0.02655 0.02729 0.05381 5.21127 R74 8.44832 -0.00093 0.02334 0.00194 0.02420 8.47252 R75 8.31169 0.00119 0.02069 0.00831 0.02839 8.34007 R76 5.06861 -0.00007 -0.00001 -0.00286 -0.00395 5.06466 R77 7.94893 -0.00086 -0.03180 -0.04311 -0.07666 7.87227 R78 7.87050 0.00082 -0.00397 -0.01153 -0.01708 7.85342 R79 5.30158 0.00164 0.01104 0.00816 0.01771 5.31929 R80 7.77530 0.00128 -0.00321 -0.00426 -0.00827 7.76703 R81 5.18931 0.00273 0.00058 0.00683 0.00613 5.19544 R82 5.15641 -0.00364 -0.04149 -0.02479 -0.06912 5.08729 R83 8.04819 0.00427 0.04543 0.05814 0.10305 8.15123 R84 5.09939 0.00369 0.01285 0.01751 0.03025 5.12964 R85 7.75489 -0.00014 -0.02947 -0.03782 -0.06801 7.68688 R86 5.24759 -0.00500 -0.03998 -0.03019 -0.07333 5.17425 R87 7.47004 -0.00298 -0.06178 -0.05486 -0.11503 7.35500 R88 5.02098 0.00155 -0.00015 0.00334 0.00233 5.02331 R89 7.74509 -0.00083 -0.02766 -0.03661 -0.06517 7.67992 R90 5.09594 0.00010 0.00350 -0.00192 0.00004 5.09598 R91 7.75644 0.00116 -0.01114 -0.01091 -0.02385 7.73259 R92 5.21068 0.00409 0.01065 0.01659 0.02674 5.23741 R93 7.76959 0.00088 -0.02818 -0.02874 -0.05473 7.71487 R94 5.12634 -0.00267 -0.03494 -0.02049 -0.05842 5.06792 R95 5.18074 0.00191 0.01830 0.01289 0.03035 5.21109 R96 5.29582 0.00043 -0.01753 -0.00312 -0.01725 5.27856 R97 7.65309 -0.00147 -0.04634 -0.03861 -0.08467 7.56842 R98 7.84155 -0.00013 -0.03317 -0.02868 -0.05258 7.78897 R99 5.62727 -0.00500 0.03009 -0.02156 0.00337 5.63064 R100 5.06058 0.00133 0.00923 0.01148 0.02787 5.08844 R101 8.77460 -0.00232 -0.01907 -0.04100 -0.06334 8.71126 R102 8.54175 0.00135 0.00898 0.01456 0.02982 8.57157 R103 8.81610 0.00157 0.05452 0.03138 0.09089 8.90699 R104 5.03818 -0.00063 -0.00451 -0.00023 -0.00224 5.03594 R105 5.15458 0.00173 -0.00302 0.00650 0.00272 5.15731 R106 8.28584 -0.00121 -0.01903 -0.01512 -0.03639 8.24945 R107 7.08783 -0.00420 -0.01782 -0.07410 -0.10212 6.98572 R108 7.79138 -0.00353 -0.00181 -0.07612 -0.09295 7.69843 R109 5.19762 -0.00442 0.00095 -0.02902 -0.04543 5.15219 R110 8.41604 -0.00294 0.00312 -0.03732 -0.04617 8.36987 R111 7.00272 -0.00302 -0.04791 -0.05518 -0.09884 6.90388 R112 7.53647 0.00042 -0.01379 -0.02213 -0.03229 7.50419 R113 4.98788 0.00476 0.01497 0.01342 0.02921 5.01709 R114 8.79659 0.00105 0.05217 0.03314 0.08420 8.88079 R115 8.95749 0.00094 0.05611 0.02861 0.08381 9.04130 R116 8.17413 -0.00155 0.00673 -0.00527 -0.00024 8.17389 R117 7.50927 -0.00033 -0.01600 -0.00382 -0.01598 7.49329 R118 5.15965 0.00133 -0.01323 0.00146 -0.01333 5.14631 R119 5.02165 0.00037 -0.10628 0.02070 -0.00835 5.01331 R120 5.11178 0.00155 0.02223 0.01076 0.02818 5.13997 R121 5.21960 -0.00243 0.01124 -0.00259 0.01183 5.23143 R122 8.43214 -0.00038 0.02069 0.00650 0.02533 8.45747 R123 6.17692 -0.00577 -0.02443 -0.01291 -0.03863 6.13829 R124 8.10764 -0.00258 -0.02667 -0.01725 -0.04149 8.06614 R125 4.98905 0.00113 0.01213 0.01435 0.02747 5.01652 R126 8.64979 0.00045 0.04935 0.06268 0.11564 8.76543 R127 5.20672 0.00542 0.01733 0.02847 0.04717 5.25389 R128 8.34878 -0.00166 -0.01940 -0.03284 -0.05228 8.29650 R129 5.10831 0.00161 0.01780 0.01408 0.03035 5.13865 R130 8.52575 -0.00075 0.01613 -0.00004 0.01592 8.54167 R131 5.08490 0.00231 0.01865 0.01740 0.03654 5.12145 R132 8.20156 -0.00155 -0.00373 -0.02369 -0.02722 8.17434 R133 8.72967 -0.00179 0.01746 -0.00135 0.01702 8.74669 R134 8.42488 0.00049 0.01431 0.00441 0.01936 8.44424 R135 8.52854 0.00073 0.01581 0.01421 0.03087 8.55942 R136 5.44012 -0.00657 0.00604 -0.02699 -0.02501 5.41510 R137 5.28764 -0.00222 0.02454 0.00756 0.03249 5.32013 R138 5.47726 -0.00452 0.02376 -0.00335 0.02191 5.49917 R139 8.20526 -0.00058 -0.01684 -0.02914 -0.04554 8.15972 R140 5.29794 -0.00152 -0.00368 -0.00913 -0.01682 5.28112 R141 9.09091 0.00123 0.05765 0.04577 0.10239 9.19330 R142 8.18090 -0.00063 0.01116 0.00121 0.01181 8.19271 R143 5.22080 -0.00411 0.00988 -0.00570 0.00583 5.22662 R144 5.33165 -0.00020 -0.01343 -0.00722 -0.02266 5.30898 R145 7.25704 -0.00153 -0.06187 -0.06017 -0.12249 7.13456 R146 5.07115 0.00121 -0.00162 0.00134 -0.00223 5.06892 R147 8.05869 -0.00029 -0.02836 -0.02943 -0.05705 8.00164 R148 5.49910 -0.00627 0.00933 -0.02174 -0.01188 5.48722 R149 5.03590 0.00058 0.01419 0.01237 0.02787 5.06377 R150 4.93654 0.00121 0.00527 0.00267 0.00715 4.94369 R151 7.74692 -0.00074 0.02437 0.01531 0.03885 7.78576 R152 5.32237 -0.00314 0.00568 -0.01473 -0.01024 5.31213 R153 8.01565 -0.00037 -0.00573 -0.01747 -0.02352 7.99213 R154 7.90122 -0.00042 -0.02101 -0.02463 -0.04382 7.85740 R155 5.17688 -0.00042 -0.01293 -0.00577 -0.01943 5.15745 R156 8.06067 0.00040 0.00544 0.01736 0.02265 8.08332 R157 5.00084 -0.00105 -0.00188 -0.00653 -0.00786 4.99298 R158 7.40486 -0.00191 -0.05394 -0.05781 -0.11321 7.29165 R159 5.49593 -0.00151 -0.01605 -0.01242 -0.02923 5.46670 R160 5.07072 0.00151 -0.00915 -0.00188 -0.01308 5.05764 R161 8.70256 0.00072 0.06455 0.04919 0.11440 8.81696 R162 5.24215 0.00173 0.01380 0.01809 0.03120 5.27335 R163 7.31343 -0.00009 -0.04625 -0.06883 -0.12091 7.19252 R164 5.14403 0.00032 -0.01582 -0.00728 -0.02356 5.12047 R165 8.18927 -0.00049 -0.03281 -0.03807 -0.07028 8.11900 R166 4.94431 0.00227 0.00748 0.01073 0.01763 4.96194 R167 7.17511 -0.00208 -0.03446 -0.07584 -0.11683 7.05829 R168 5.17596 -0.00434 0.00568 -0.02381 -0.02080 5.15516 R169 5.09674 0.00084 0.00012 -0.00296 -0.00404 5.09270 R170 5.29275 0.00046 -0.00795 -0.00567 -0.01021 5.28254 A1 1.86917 -0.00042 -0.01396 -0.02073 -0.03440 1.83477 A2 2.14650 0.00031 -0.00062 -0.00230 -0.00310 2.14340 A3 1.71262 0.00049 0.00817 0.00802 0.01641 1.72903 A4 1.81015 0.00052 0.00974 0.00962 0.02010 1.83025 A5 1.61162 -0.00021 -0.00006 -0.00130 -0.00108 1.61054 A6 1.17011 -0.00059 -0.01624 -0.02487 -0.04072 1.12938 A7 2.35733 0.00060 0.00387 0.00500 0.00992 2.36725 A8 1.66762 0.00042 0.00590 0.00613 0.01284 1.68046 A9 2.16800 -0.00015 0.00116 0.00230 0.00410 2.17210 A10 2.24451 -0.00048 -0.00660 -0.00893 -0.01488 2.22963 A11 1.40998 0.00038 -0.00234 -0.00403 -0.00667 1.40331 A12 1.62873 0.00015 0.00532 0.00573 0.01145 1.64018 A13 2.07538 0.00046 0.01921 0.03017 0.05102 2.12640 A14 1.72396 0.00009 0.00852 0.01426 0.02361 1.74757 A15 2.68731 0.00033 0.01163 0.02064 0.03313 2.72044 A16 1.65043 0.00021 0.00479 0.00731 0.01294 1.66336 A17 2.08040 -0.00020 -0.00132 -0.00085 -0.00151 2.07889 A18 1.76839 0.00023 0.00688 0.01174 0.01796 1.78635 A19 1.56952 0.00013 0.00245 0.00282 0.00415 1.57366 A20 1.77162 0.00046 0.00532 -0.00144 0.00323 1.77485 A21 2.54608 -0.00028 0.01743 -0.00460 0.00878 2.55486 A22 2.49145 0.00025 0.00746 0.00569 0.01157 2.50301 A23 1.77803 0.00021 0.00652 0.01075 0.01678 1.79480 A24 2.25916 0.00048 0.01333 0.01652 0.02900 2.28816 A25 1.69258 0.00048 0.00961 0.00779 0.01660 1.70918 A26 1.78085 -0.00086 0.01133 -0.01627 -0.01046 1.77038 A27 2.03532 -0.00012 0.00327 -0.00522 -0.00392 2.03141 A28 1.55061 -0.00012 0.00035 0.00194 0.00160 1.55221 A29 1.69717 -0.00001 0.00696 0.00848 0.01474 1.71190 A30 1.64312 -0.00033 0.01017 0.00752 0.02319 1.66631 A31 1.55887 0.00008 0.00864 0.00455 0.01183 1.57071 A32 2.50607 0.00010 0.00617 0.00353 0.00880 2.51487 A33 2.50073 0.00064 -0.01840 0.02141 0.02131 2.52204 A34 1.87922 0.00030 0.00349 0.00670 0.01065 1.88988 A35 2.14888 -0.00038 0.00092 0.00036 0.00069 2.14957 A36 1.74071 0.00008 -0.02354 0.01078 0.00203 1.74274 A37 1.13483 -0.00029 -0.00417 -0.00283 -0.00665 1.12818 A38 1.59310 0.00024 0.00798 0.00592 0.01353 1.60663 A39 1.57987 0.00026 -0.01028 0.02205 0.02950 1.60937 A40 1.55473 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0.00575 0.00669 0.01215 -0.94523 D1862 -0.00709 -0.00001 0.00028 0.00029 0.00050 -0.00659 D1863 -1.42874 -0.00041 0.00562 0.00634 0.01201 -1.41673 D1864 0.76325 -0.00023 -0.00162 0.00001 -0.00160 0.76165 D1865 0.00106 -0.00007 0.00401 0.00409 0.00791 0.00896 D1866 0.95135 -0.00014 -0.00146 -0.00231 -0.00374 0.94761 D1867 -0.47030 -0.00054 0.00388 0.00374 0.00776 -0.46253 D1868 1.72169 -0.00036 -0.00336 -0.00259 -0.00584 1.71585 D1869 -1.71344 0.00013 0.00492 0.00529 0.00983 -1.70361 D1870 -0.76314 0.00005 -0.00056 -0.00111 -0.00182 -0.76497 D1871 -2.18479 -0.00035 0.00479 0.00494 0.00968 -2.17511 D1872 0.00719 -0.00017 -0.00245 -0.00139 -0.00392 0.00327 D1873 1.00992 0.00017 0.00641 0.00413 0.00970 1.01961 D1874 0.26819 0.00035 0.01846 0.01927 0.03816 0.30635 D1875 0.00471 0.00013 0.00512 0.00396 0.00901 0.01372 D1876 -1.71787 0.00034 0.00023 -0.00534 -0.00579 -1.72366 D1877 1.66902 0.00019 0.00438 0.00354 0.00720 1.67622 D1878 0.92729 0.00037 0.01643 0.01868 0.03566 0.96295 D1879 0.66382 0.00015 0.00309 0.00337 0.00651 0.67032 D1880 -1.05877 0.00036 -0.00180 -0.00593 -0.00829 -1.06706 D1881 0.57030 0.00018 0.00369 0.00007 0.00302 0.57331 D1882 -0.17143 0.00035 0.01574 0.01521 0.03148 -0.13995 D1883 -0.43491 0.00013 0.00241 -0.00010 0.00233 -0.43258 D1884 -2.15749 0.00034 -0.00249 -0.00940 -0.01247 -2.16996 D1885 -0.88485 -0.00035 -0.01031 -0.01622 -0.02835 -0.91320 D1886 -1.62658 -0.00018 0.00174 -0.00108 0.00011 -1.62647 D1887 -1.89006 -0.00040 -0.01159 -0.01639 -0.02904 -1.91910 D1888 2.67055 -0.00019 -0.01649 -0.02568 -0.04384 2.62671 D1889 -0.66990 0.00023 0.00028 -0.00104 -0.00161 -0.67150 D1890 -1.41163 0.00041 0.01233 0.01410 0.02686 -1.38477 D1891 -1.67510 0.00018 -0.00101 -0.00121 -0.00230 -1.67740 D1892 2.88550 0.00040 -0.00590 -0.01051 -0.01709 2.86841 D1893 1.64551 -0.00012 -0.00624 -0.00682 -0.01229 1.63323 D1894 0.00575 0.00018 0.00407 0.00415 0.00814 0.01390 D1895 0.59530 0.00057 0.00651 0.00772 0.01410 0.60940 D1896 -0.34911 0.00053 0.01660 0.01620 0.03269 -0.31642 D1897 0.95867 0.00000 0.00169 0.00202 0.00388 0.96256 D1898 -1.69334 0.00009 0.00340 -0.00115 0.00109 -1.69226 D1899 -1.50716 0.00041 0.00381 0.00382 0.00767 -1.49949 D1900 -1.54294 0.00012 0.00196 0.00094 0.00261 -1.54033 D1901 -0.95339 0.00051 0.00439 0.00450 0.00856 -0.94483 D1902 -1.89780 0.00047 0.01449 0.01299 0.02715 -1.87064 D1903 -0.59002 -0.00006 -0.00042 -0.00119 -0.00165 -0.59167 D1904 3.04115 0.00003 0.00129 -0.00437 -0.00445 3.03670 D1905 -3.05585 0.00035 0.00170 0.00061 0.00213 -3.05372 D1906 -1.68669 -0.00028 0.00013 -0.00314 -0.00325 -1.68994 D1907 -1.09715 0.00011 0.00256 0.00043 0.00270 -1.09444 D1908 -2.04155 0.00007 0.01266 0.00891 0.02129 -2.02026 D1909 -0.73377 -0.00046 -0.00226 -0.00527 -0.00751 -0.74128 D1910 2.89740 -0.00037 -0.00054 -0.00844 -0.01031 2.88709 D1911 3.08358 -0.00005 -0.00014 -0.00347 -0.00373 3.07985 D1912 -0.47017 -0.00002 0.00071 0.00269 0.00325 -0.46693 D1913 0.11937 0.00037 0.00314 0.00626 0.00920 0.12857 D1914 -0.82503 0.00033 0.01324 0.01474 0.02779 -0.79724 D1915 0.48275 -0.00020 -0.00168 0.00056 -0.00101 0.48173 D1916 -2.16927 -0.00011 0.00004 -0.00262 -0.00381 -2.17308 D1917 -1.98309 0.00021 0.00044 0.00236 0.00277 -1.98032 D1918 0.46877 0.00032 0.00972 0.01163 0.02116 0.48993 D1919 1.05831 0.00072 0.01215 0.01519 0.02712 1.08544 D1920 0.11391 0.00067 0.02225 0.02368 0.04571 0.15962 D1921 1.42169 0.00014 0.00734 0.00949 0.01690 1.43859 D1922 -1.23033 0.00023 0.00905 0.00632 0.01411 -1.21622 D1923 -1.04414 0.00055 0.00946 0.01130 0.02069 -1.02346 D1924 -0.96523 -0.00019 -0.00013 -0.00349 -0.00410 -0.96933 D1925 0.17764 -0.00047 -0.01632 -0.01494 -0.03017 0.14747 D1926 -0.61214 -0.00005 -0.00533 -0.00267 -0.00733 -0.61948 D1927 -0.02235 -0.00007 -0.00302 -0.00337 -0.00644 -0.02879 D1928 1.48669 -0.00013 -0.00398 -0.00380 -0.00812 1.47857 D1929 1.63438 0.00035 -0.01107 -0.00703 -0.01626 1.61813 D1930 -0.42912 0.00020 0.00736 0.00194 0.00804 -0.42107 D1931 0.71375 -0.00008 -0.00883 -0.00952 -0.01802 0.69573 D1932 -0.07603 0.00034 0.00216 0.00275 0.00481 -0.07122 D1933 0.51376 0.00032 0.00447 0.00205 0.00570 0.51946 D1934 2.02280 0.00026 0.00351 0.00162 0.00402 2.02682 D1935 2.17049 0.00074 -0.00358 -0.00161 -0.00411 2.16638 D1936 -1.39342 -0.00083 -0.00599 -0.01330 -0.02029 -1.41371 D1937 -0.25056 -0.00111 -0.02218 -0.02476 -0.04635 -0.29691 D1938 -1.04034 -0.00069 -0.01119 -0.01249 -0.02352 -1.06386 D1939 -0.45055 -0.00071 -0.00888 -0.01319 -0.02263 -0.47317 D1940 1.05850 -0.00077 -0.00984 -0.01362 -0.02431 1.03419 D1941 1.20618 -0.00028 -0.01693 -0.01685 -0.03244 1.17374 D1942 0.59991 -0.00013 0.00303 0.00113 0.00373 0.60364 D1943 1.74277 -0.00041 -0.01316 -0.01032 -0.02234 1.72044 D1944 0.95299 0.00001 -0.00217 0.00195 0.00050 0.95349 D1945 1.54278 -0.00001 0.00014 0.00125 0.00139 1.54417 D1946 3.05183 -0.00006 -0.00081 0.00082 -0.00029 3.05153 D1947 -3.08367 0.00042 -0.00791 -0.00241 -0.00843 -3.09209 D1948 0.73680 -0.00011 0.00188 0.00177 0.00329 0.74008 D1949 1.87966 -0.00039 -0.01431 -0.00969 -0.02278 1.85688 D1950 1.08988 0.00003 -0.00332 0.00258 0.00005 1.08993 D1951 1.67967 0.00001 -0.00101 0.00189 0.00095 1.68062 D1952 -3.09447 -0.00005 -0.00197 0.00145 -0.00074 -3.09521 D1953 -2.94678 0.00043 -0.00907 -0.00177 -0.00887 -2.95565 D1954 1.04577 0.00038 -0.00861 -0.00640 -0.01942 1.02635 D1955 1.65794 -0.00030 -0.00639 -0.00785 -0.01725 1.64069 D1956 0.94834 0.00039 -0.01331 -0.00555 -0.02029 0.92805 D1957 1.56051 -0.00029 -0.01109 -0.00699 -0.01812 1.54239 D1958 -0.17845 0.00013 -0.02044 -0.00012 -0.02186 -0.20030 D1959 0.43372 -0.00055 -0.01822 -0.00157 -0.01969 0.41404 D1960 -0.90380 -0.00027 -0.01881 -0.00207 -0.01991 -0.92371 D1961 -0.29163 -0.00095 -0.01659 -0.00352 -0.01774 -0.30937 D1962 -0.61407 0.00041 -0.01237 -0.00136 -0.01437 -0.62845 D1963 -0.00190 -0.00027 -0.01015 -0.00281 -0.01220 -0.01411 D1964 -1.51931 0.00066 -0.01106 0.00544 -0.00443 -1.52373 D1965 -0.90714 -0.00002 -0.00884 0.00399 -0.00226 -0.90939 D1966 -1.16459 -0.00132 -0.02572 -0.01081 -0.03516 -1.19975 D1967 -1.70720 -0.00066 -0.01738 -0.00220 -0.01803 -1.72523 D1968 -0.71220 -0.00089 -0.02333 -0.00378 -0.02535 -0.73755 D1969 0.50989 -0.00079 -0.02326 -0.00340 -0.02560 0.48429 D1970 1.11674 -0.00103 -0.01852 -0.00258 -0.01957 1.09717 D1971 0.00882 -0.00105 -0.02513 -0.01295 -0.03714 -0.02832 D1972 -0.53378 -0.00038 -0.01679 -0.00434 -0.02001 -0.55380 D1973 0.46122 -0.00061 -0.02274 -0.00593 -0.02733 0.43389 D1974 1.68330 -0.00051 -0.02267 -0.00554 -0.02759 1.65572 D1975 2.29015 -0.00076 -0.01792 -0.00473 -0.02156 2.26860 D1976 -1.09011 -0.00082 -0.01465 -0.00980 -0.02378 -1.11388 D1977 -1.63272 -0.00016 -0.00631 -0.00119 -0.00665 -1.63936 D1978 -0.63771 -0.00039 -0.01226 -0.00277 -0.01397 -0.65168 D1979 0.58437 -0.00029 -0.01219 -0.00239 -0.01422 0.57015 D1980 1.19122 -0.00053 -0.00745 -0.00158 -0.00819 1.18303 D1981 0.75061 -0.00027 -0.01909 0.00510 -0.00048 0.75013 D1982 0.20800 0.00040 -0.01075 0.01371 0.01665 0.22465 D1983 1.20301 0.00017 -0.01670 0.01213 0.00932 1.21233 D1984 2.42509 0.00027 -0.01663 0.01251 0.00907 2.43416 D1985 3.03194 0.00003 -0.01189 0.01333 0.01510 3.04704 D1986 0.46222 -0.00060 -0.00843 -0.00771 -0.01633 0.44589 D1987 -0.08038 0.00007 -0.00009 0.00090 0.00080 -0.07959 D1988 0.91462 -0.00016 -0.00604 -0.00069 -0.00653 0.90810 D1989 2.13671 -0.00006 -0.00597 -0.00030 -0.00678 2.12993 D1990 2.74356 -0.00030 -0.00123 0.00051 -0.00075 2.74281 D1991 -3.11299 0.00064 -0.01949 0.03538 0.04498 -3.06801 D1992 -1.89796 0.00068 -0.01215 0.03668 0.05002 -1.84794 D1993 3.10918 -0.00036 0.00219 0.00011 0.00331 3.11250 D1994 1.91880 -0.00121 -0.00351 -0.00528 -0.00770 1.91109 D1995 -2.03083 0.00022 -0.00118 0.00732 0.00869 -2.02214 D1996 0.66331 -0.00007 -0.00102 0.00464 0.00312 0.66644 D1997 -2.95905 -0.00081 -0.00113 -0.00478 -0.00760 -2.96665 D1998 2.58892 -0.00008 -0.00553 -0.00247 -0.00860 2.58033 D1999 1.37292 0.00022 0.00168 0.00894 0.01011 1.38303 D2000 1.63635 -0.00027 -0.00178 0.00354 0.00107 1.63742 D2001 -0.05292 -0.00014 -0.00022 0.00298 0.00229 -0.05063 D2002 2.60790 -0.00088 -0.00033 -0.00644 -0.00843 2.59947 D2003 1.87269 -0.00015 -0.00473 -0.00414 -0.00943 1.86326 D2004 0.65668 0.00015 0.00248 0.00728 0.00928 0.66596 D2005 0.92012 -0.00034 -0.00098 0.00188 0.00024 0.92036 D2006 -2.54460 -0.00038 0.00259 0.00134 0.00477 -2.53983 D2007 0.11622 -0.00112 0.00248 -0.00807 -0.00595 0.11027 D2008 -0.61899 -0.00039 -0.00191 -0.00577 -0.00695 -0.62594 D2009 -1.83499 -0.00009 0.00530 0.00565 0.01176 -1.82324 D2010 -1.57156 -0.00058 0.00184 0.00025 0.00272 -1.56884 D2011 -1.83851 -0.00002 0.00547 0.00669 0.01221 -1.82630 D2012 0.82231 -0.00076 0.00536 -0.00273 0.00149 0.82381 D2013 0.08710 -0.00003 0.00097 -0.00042 0.00049 0.08760 D2014 -1.12890 0.00026 0.00818 0.01099 0.01920 -1.10971 D2015 -0.86547 -0.00023 0.00472 0.00559 0.01016 -0.85531 D2016 -0.76767 -0.00067 0.00031 -0.00050 -0.00076 -0.76843 D2017 1.89315 -0.00141 0.00020 -0.00992 -0.01148 1.88167 D2018 1.15794 -0.00068 -0.00420 -0.00761 -0.01248 1.14546 D2019 -0.05807 -0.00039 0.00301 0.00381 0.00623 -0.05184 D2020 0.20536 -0.00088 -0.00044 -0.00159 -0.00281 0.20256 D2021 -1.03220 -0.00011 0.00378 0.00739 0.01107 -1.02112 D2022 1.62862 -0.00085 0.00367 -0.00203 0.00036 1.62898 D2023 0.89341 -0.00012 -0.00073 0.00028 -0.00064 0.89277 D2024 -0.32260 0.00017 0.00648 0.01169 0.01806 -0.30453 D2025 -0.05916 -0.00032 0.00302 0.00629 0.00902 -0.05013 D2026 -0.65572 -0.00023 -0.00640 -0.00082 -0.00707 -0.66278 D2027 0.31173 -0.00029 -0.00674 0.00069 -0.00608 0.30564 D2028 -3.14051 -0.00009 -0.00911 -0.00117 -0.01000 3.13268 D2029 -2.48325 0.00001 -0.00015 0.00706 0.00684 -2.47642 D2030 -1.31219 -0.00047 -0.00863 -0.00166 -0.01009 -1.32228 D2031 -1.56823 0.00006 -0.00494 0.00370 -0.00086 -1.56909 D2032 0.93411 0.00016 -0.00547 0.00201 -0.00381 0.93030 D2033 2.72008 -0.00033 -0.00968 -0.00538 -0.01502 2.70506 D2034 1.51694 -0.00033 -0.00644 -0.00157 -0.00824 1.50870 D2035 0.02338 -0.00015 -0.00414 0.00040 -0.00345 0.01993 D2036 0.99083 -0.00021 -0.00448 0.00191 -0.00247 0.98836 D2037 -2.46141 -0.00001 -0.00685 0.00004 -0.00639 -2.46780 D2038 -1.80415 0.00009 0.00211 0.00827 0.01045 -1.79370 D2039 -0.63309 -0.00039 -0.00637 -0.00045 -0.00648 -0.63957 D2040 -0.88913 0.00014 -0.00268 0.00492 0.00276 -0.88638 D2041 1.61321 0.00024 -0.00320 0.00323 -0.00020 1.61301 D2042 -2.88400 -0.00025 -0.00742 -0.00417 -0.01141 -2.89542 D2043 2.19604 -0.00025 -0.00418 -0.00035 -0.00463 2.19141 D2044 2.54090 0.00006 0.00871 -0.00055 0.00811 2.54901 D2045 -2.77484 -0.00001 0.00836 0.00096 0.00909 -2.76575 D2046 0.05610 0.00020 0.00600 -0.00090 0.00518 0.06128 D2047 0.71336 0.00030 0.01495 0.00733 0.02201 0.73537 D2048 1.88442 -0.00018 0.00647 -0.00140 0.00508 1.88951 D2049 1.62838 0.00035 0.01017 0.00397 0.01432 1.64270 D2050 -2.15246 0.00045 0.00964 0.00228 0.01136 -2.14109 D2051 -0.36649 -0.00005 0.00542 -0.00511 0.00015 -0.36634 D2052 -1.56963 -0.00004 0.00867 -0.00130 0.00693 -1.56270 D2053 1.82943 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-0.00796 1.82416 D2736 2.54855 -0.00042 -0.00256 -0.00341 -0.00592 2.54263 D2737 0.93584 0.00016 0.00028 0.00000 -0.00006 0.93578 D2738 -0.84119 -0.00043 0.00201 0.00123 0.00284 -0.83835 D2739 -0.21001 0.00018 0.00405 0.00504 0.00889 -0.20112 D2740 0.97878 -0.00025 -0.00343 -0.00256 -0.00620 0.97259 D2741 1.69522 -0.00076 -0.00142 -0.00251 -0.00416 1.69106 D2742 0.08251 -0.00018 0.00142 0.00089 0.00170 0.08422 D2743 -1.80476 -0.00008 0.00638 0.00379 0.00972 -1.79504 D2744 -1.17358 0.00052 0.00842 0.00760 0.01577 -1.15781 D2745 0.01522 0.00010 0.00093 -0.00001 0.00068 0.01590 D2746 0.73166 -0.00041 0.00294 0.00005 0.00272 0.73437 D2747 -0.88105 0.00017 0.00578 0.00345 0.00858 -0.87247 D2748 -0.61331 -0.00043 -0.00126 -0.00392 -0.00574 -0.61905 D2749 0.01787 0.00017 0.00078 -0.00011 0.00031 0.01817 D2750 1.20667 -0.00025 -0.00671 -0.00771 -0.01479 1.19188 D2751 1.92311 -0.00076 -0.00470 -0.00766 -0.01275 1.91036 D2752 0.31040 -0.00018 -0.00186 -0.00425 -0.00689 0.30351 D2753 -2.49600 0.00013 0.00519 0.00107 0.00610 -2.48990 D2754 -1.86482 0.00074 0.00723 0.00488 0.01215 -1.85268 D2755 -0.67602 0.00032 -0.00026 -0.00272 -0.00294 -0.67897 D2756 0.04042 -0.00020 0.00175 -0.00267 -0.00091 0.03951 D2757 -1.57229 0.00038 0.00459 0.00074 0.00496 -1.56734 D2758 2.05957 0.00005 0.00163 -0.00016 0.00108 2.06065 D2759 0.85059 -0.00010 -0.00478 -0.00344 -0.00784 0.84274 D2760 0.01112 -0.00041 -0.01261 -0.01253 -0.02495 -0.01383 D2761 0.07345 0.00002 0.00398 0.00336 0.00733 0.08078 D2762 -0.76602 -0.00029 -0.00384 -0.00573 -0.00977 -0.77579 D2763 0.74963 0.00112 0.00843 0.01215 0.02110 0.77074 D2764 -0.08983 0.00081 0.00060 0.00306 0.00400 -0.08584 D2765 -0.88644 0.00003 0.00599 0.00443 0.01037 -0.87607 D2766 -1.72591 -0.00028 -0.00183 -0.00466 -0.00673 -1.73264 D2767 -1.70524 -0.00064 -0.00285 -0.00839 -0.01153 -1.71677 D2768 -2.54470 -0.00094 -0.01068 -0.01748 -0.02863 -2.57334 D2769 1.66859 0.00085 -0.00073 -0.00073 -0.00154 1.66706 D2770 0.04718 -0.00030 -0.00242 -0.00048 -0.00215 0.04503 D2771 0.87788 0.00009 0.00029 0.00922 0.01235 0.89023 D2772 -0.77734 -0.00055 -0.00912 -0.00788 -0.01615 -0.79349 D2773 0.05336 -0.00015 -0.00641 0.00183 -0.00165 0.05171 D2774 0.62514 0.00026 0.00895 0.00955 0.01882 0.64396 D2775 -0.32878 -0.00001 0.01959 0.01602 0.03549 -0.29329 D2776 -0.95355 0.00002 0.00382 0.00480 0.00888 -0.94467 D2777 0.61539 0.00048 0.00691 0.00809 0.01540 0.63080 D2778 -1.28044 -0.00060 0.00492 0.00155 0.00625 -1.27419 D2779 1.02311 0.00137 0.01107 0.01487 0.02596 1.04907 D2780 0.06919 0.00110 0.02171 0.02134 0.04264 0.11183 D2781 -0.55558 0.00113 0.00594 0.01012 0.01603 -0.53955 D2782 1.01336 0.00159 0.00903 0.01341 0.02255 1.03591 D2783 -0.88247 0.00051 0.00704 0.00687 0.01340 -0.86907 D2784 1.56504 0.00015 0.00443 0.00488 0.00957 1.57461 D2785 0.61112 -0.00012 0.01507 0.01135 0.02625 0.63737 D2786 -0.01365 -0.00009 -0.00070 0.00013 -0.00036 -0.01401 D2787 1.55529 0.00037 0.00239 0.00342 0.00616 1.56145 D2788 -0.34054 -0.00072 0.00040 -0.00311 -0.00299 -0.34353 D2789 -1.05637 -0.00020 0.00362 0.00185 0.00566 -1.05070 D2790 -2.01029 -0.00047 0.01426 0.00832 0.02234 -1.98795 D2791 -2.63506 -0.00044 -0.00151 -0.00290 -0.00427 -2.63933 D2792 -1.06612 0.00002 0.00159 0.00039 0.00225 -1.06386 D2793 -2.96195 -0.00107 -0.00041 -0.00615 -0.00690 -2.96885 D2794 -0.52749 0.00060 0.01271 0.01407 0.02702 -0.50047 D2795 -1.48141 0.00033 0.02336 0.02054 0.04369 -1.43772 D2796 -2.10618 0.00037 0.00758 0.00932 0.01708 -2.08910 D2797 -0.53724 0.00082 0.01068 0.01261 0.02360 -0.51364 D2798 -2.43307 -0.00026 0.00868 0.00608 0.01445 -2.41862 D2799 -1.53056 -0.00022 -0.00400 -0.00525 -0.00981 -1.54037 D2800 -0.45752 -0.00049 -0.01306 -0.01306 -0.02643 -0.48396 D2801 -1.48855 -0.00108 -0.00454 -0.00827 -0.01308 -1.50162 D2802 0.45905 0.00055 0.00486 0.00710 0.01224 0.47130 D2803 0.08902 -0.00013 0.00006 -0.00015 -0.00031 0.08872 D2804 -1.04988 -0.00032 -0.01242 -0.01324 -0.02680 -1.07668 D2805 0.02315 -0.00059 -0.02149 -0.02104 -0.04342 -0.02027 D2806 -1.00787 -0.00118 -0.01297 -0.01625 -0.03006 -1.03793 D2807 0.93973 0.00045 -0.00357 -0.00088 -0.00474 0.93499 D2808 0.56970 -0.00023 -0.00837 -0.00814 -0.01729 0.55241 D2809 -0.69464 -0.00021 -0.00832 -0.00800 -0.01653 -0.71117 D2810 0.37840 -0.00048 -0.01739 -0.01581 -0.03315 0.34525 D2811 -0.65262 -0.00107 -0.00887 -0.01102 -0.01979 -0.67241 D2812 1.29498 0.00056 0.00053 0.00435 0.00553 1.30050 D2813 0.92494 -0.00012 -0.00427 -0.00290 -0.00702 0.91793 D2814 0.49915 -0.00042 -0.01406 -0.01359 -0.02792 0.47123 D2815 1.57219 -0.00068 -0.02313 -0.02139 -0.04454 1.52764 D2816 0.54116 -0.00128 -0.01461 -0.01661 -0.03118 0.50998 D2817 2.48876 0.00035 -0.00521 -0.00123 -0.00586 2.48290 D2818 2.11873 -0.00033 -0.01001 -0.00849 -0.01841 2.10032 D2819 1.11240 -0.00061 -0.01048 -0.00984 -0.02067 1.09173 D2820 2.18544 -0.00088 -0.01955 -0.01765 -0.03729 2.14815 D2821 1.15442 -0.00147 -0.01103 -0.01286 -0.02393 1.13049 D2822 3.10202 0.00016 -0.00163 0.00251 0.00139 3.10340 D2823 2.73199 -0.00053 -0.00643 -0.00474 -0.01116 2.72082 D2824 -0.02521 -0.00032 -0.00638 -0.00384 -0.00945 -0.03467 D2825 0.81847 0.00014 -0.00283 0.00722 0.00753 0.82600 D2826 -0.70244 -0.00137 -0.01099 -0.01259 -0.02328 -0.72573 D2827 0.14124 -0.00091 -0.00744 -0.00153 -0.00630 0.13494 D2828 -0.89333 -0.00015 0.00152 0.00643 0.00923 -0.88409 D2829 -0.04964 0.00031 0.00508 0.01748 0.02622 -0.02343 D2830 1.84324 -0.00111 -0.00803 -0.00776 -0.01570 1.82754 D2831 2.68693 -0.00065 -0.00448 0.00330 0.00128 2.68821 D2832 0.96170 -0.00057 -0.00757 -0.00524 -0.01184 0.94986 D2833 1.80539 -0.00011 -0.00401 0.00582 0.00514 1.81053 D2834 -0.28934 -0.00002 0.00259 0.00095 0.00321 -0.28614 D2835 -1.39473 -0.00012 0.00463 0.00251 0.00668 -1.38805 D2836 0.06155 0.00017 0.00277 0.00325 0.00585 0.06739 D2837 0.30600 0.00073 0.00530 0.00622 0.01146 0.31746 D2838 -1.63670 -0.00055 -0.00309 -0.00543 -0.00874 -1.64544 D2839 0.93805 0.00019 -0.00219 -0.00154 -0.00419 0.93386 D2840 0.39178 -0.00014 -0.00040 -0.00145 -0.00238 0.38940 D2841 -0.71361 -0.00024 0.00163 0.00011 0.00110 -0.71251 D2842 0.74267 0.00006 -0.00022 0.00086 0.00026 0.74293 D2843 0.98712 0.00061 0.00230 0.00382 0.00588 0.99300 D2844 -0.95558 -0.00066 -0.00609 -0.00782 -0.01432 -0.96991 D2845 1.61917 0.00008 -0.00519 -0.00394 -0.00977 1.60940 D2846 -0.03043 0.00021 -0.00013 0.00011 -0.00041 -0.03084 D2847 2.85463 0.00031 0.00339 0.00475 0.00772 2.86235 D2848 2.32960 -0.00031 -0.00289 -0.00587 -0.00939 2.32021 D2849 0.63284 0.00068 -0.00916 -0.00776 -0.01706 0.61578 D2850 1.18170 0.00010 -0.00348 -0.00258 -0.00580 1.17589 D2851 -1.21267 -0.00003 -0.00034 0.00023 -0.00008 -1.21275 D2852 1.67239 0.00008 0.00319 0.00488 0.00804 1.68043 D2853 1.14736 -0.00054 -0.00310 -0.00575 -0.00906 1.13829 D2854 -0.54940 0.00045 -0.00936 -0.00763 -0.01673 -0.56614 D2855 -0.00054 -0.00013 -0.00369 -0.00245 -0.00548 -0.00602 D2856 -2.32129 0.00005 0.00458 0.00369 0.00816 -2.31312 D2857 0.56378 0.00015 0.00811 0.00834 0.01629 0.58006 D2858 0.03874 -0.00047 0.00183 -0.00229 -0.00082 0.03792 D2859 -1.65802 0.00053 -0.00444 -0.00417 -0.00849 -1.66651 D2860 -1.10916 -0.00006 0.00123 0.00101 0.00277 -1.10639 D2861 -2.90977 0.00037 -0.00130 0.00006 -0.00138 -2.91115 D2862 -0.02470 0.00048 0.00223 0.00470 0.00674 -0.01796 D2863 -0.54973 -0.00015 -0.00406 -0.00592 -0.01037 -0.56010 D2864 -2.24650 0.00085 -0.01032 -0.00781 -0.01804 -2.26453 D2865 -1.69764 0.00027 -0.00465 -0.00263 -0.00678 -1.70442 D2866 -0.67298 0.00019 0.00487 0.00568 0.01073 -0.66224 D2867 2.21209 0.00029 0.00840 0.01032 0.01885 2.23094 D2868 1.68706 -0.00033 0.00212 -0.00030 0.00175 1.68880 D2869 -0.00971 0.00067 -0.00415 -0.00219 -0.00592 -0.01563 D2870 0.53915 0.00008 0.00152 0.00299 0.00534 0.54449 D2871 1.85036 -0.00051 0.00079 -0.00046 0.00072 1.85108 D2872 0.38754 -0.00003 -0.00473 0.00722 0.00392 0.39147 D2873 -0.20654 -0.00027 -0.00019 0.01047 0.01214 -0.19440 D2874 1.45772 -0.00006 -0.00656 0.00179 -0.00343 1.45429 D2875 0.86363 -0.00030 -0.00202 0.00504 0.00479 0.86842 D2876 -0.05622 -0.00013 -0.00594 0.00048 -0.00441 -0.06063 D2877 -0.65031 -0.00037 -0.00140 0.00373 0.00381 -0.64649 D2878 -0.26446 -0.00124 -0.01122 -0.00534 -0.01518 -0.27964 D2879 -0.85855 -0.00148 -0.00668 -0.00210 -0.00697 -0.86551 D2880 -0.99656 0.00049 -0.00165 0.00807 0.00772 -0.98884 D2881 -1.59064 0.00024 0.00289 0.01131 0.01593 -1.57471 D2882 1.64933 0.00069 0.00266 0.01311 0.01714 1.66647 D2883 1.05524 0.00045 0.00720 0.01636 0.02536 1.08060 D2884 -1.75051 0.00117 0.01229 0.01560 0.02720 -1.72331 D2885 0.02338 -0.00004 0.00195 0.00209 0.00389 0.02727 D2886 0.83599 0.00004 0.00380 0.00339 0.00670 0.84269 D2887 1.75674 -0.00001 -0.00356 -0.00357 -0.00680 1.74993 D2888 0.64290 0.00040 0.00397 0.00658 0.01072 0.65362 D2889 2.50902 0.00036 -0.00371 -0.00258 -0.00643 2.50260 D2890 -0.60269 -0.00076 -0.00123 -0.00330 -0.00471 -0.60740 D2891 0.20992 -0.00068 0.00062 -0.00200 -0.00190 0.20801 D2892 1.13066 -0.00073 -0.00674 -0.00896 -0.01540 1.11526 D2893 0.01682 -0.00032 0.00079 0.00119 0.00212 0.01894 D2894 1.88295 -0.00036 -0.00689 -0.00797 -0.01502 1.86793 D2895 -1.83918 0.00011 0.00449 0.00548 0.00992 -1.82926 D2896 -1.02658 0.00020 0.00633 0.00678 0.01273 -1.01385 D2897 -0.10583 0.00014 -0.00102 -0.00018 -0.00077 -0.10660 D2898 -1.21967 0.00055 0.00651 0.00997 0.01675 -1.20292 D2899 0.64646 0.00051 -0.00118 0.00082 -0.00040 0.64606 D2900 -0.92284 0.00011 0.00407 0.00461 0.00831 -0.91453 D2901 -0.11023 0.00020 0.00591 0.00591 0.01113 -0.09911 D2902 0.81051 0.00014 -0.00144 -0.00105 -0.00238 0.80814 D2903 -0.30333 0.00055 0.00609 0.00909 0.01515 -0.28818 D2904 1.56280 0.00051 -0.00160 -0.00006 -0.00200 1.56080 D2905 -2.54465 0.00008 0.00334 0.00212 0.00566 -2.53899 D2906 -1.73204 0.00017 0.00518 0.00342 0.00847 -1.72357 D2907 -0.81130 0.00011 -0.00217 -0.00354 -0.00503 -0.81633 D2908 -1.92513 0.00053 0.00536 0.00661 0.01249 -1.91264 D2909 -0.05901 0.00049 -0.00233 -0.00254 -0.00466 -0.06366 D2910 -0.37718 0.00050 0.00818 0.00367 0.01030 -0.36689 D2911 -1.47409 0.00020 0.00547 0.00196 0.00682 -1.46727 D2912 0.88408 0.00038 0.00229 0.00152 0.00292 0.88701 D2913 0.26822 0.00078 0.01072 0.00694 0.01603 0.28425 D2914 0.02415 0.00030 0.00607 0.00355 0.00879 0.03294 D2915 -1.66168 -0.00026 -0.00071 -0.00615 -0.00786 -1.66954 D2916 0.28362 0.00040 0.00319 -0.00203 -0.00016 0.28346 D2917 -0.81329 0.00010 0.00049 -0.00375 -0.00363 -0.81693 D2918 1.54488 0.00028 -0.00270 -0.00419 -0.00753 1.53735 D2919 0.92902 0.00068 0.00574 0.00124 0.00558 0.93460 D2920 0.68495 0.00019 0.00108 -0.00215 -0.00167 0.68328 D2921 -1.00088 -0.00036 -0.00570 -0.01185 -0.01832 -1.01920 D2922 1.58829 -0.00044 -0.00288 -0.00421 -0.00691 1.58138 Item Value Threshold Converged? Maximum Force 0.007585 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.307784 0.001800 NO RMS Displacement 0.009910 0.001200 NO Predicted change in Energy=-8.286396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.648384 3.608265 1.963759 2 34 0 1.909304 3.988011 2.313649 3 48 0 1.660135 4.994883 -0.184955 4 48 0 1.424037 1.280103 2.173681 5 34 0 5.357920 5.325422 -0.067700 6 34 0 5.814755 1.270832 2.275887 7 48 0 4.770590 3.552249 -2.010794 8 48 0 4.978878 -0.063551 -0.026119 9 34 0 2.120137 3.883990 -2.596597 10 34 0 2.261615 -0.009885 -0.048560 11 48 0 1.437117 1.222376 -2.332107 12 34 0 5.972426 1.151175 -2.295688 13 48 0 4.679905 -0.255779 -4.110146 14 34 0 5.874191 -2.689524 0.063181 15 34 0 2.003189 -0.068867 -4.667949 16 48 0 1.403222 -2.606938 -0.028048 17 48 0 1.213908 -2.593879 -4.168584 18 34 0 2.003967 -4.171446 -2.151150 19 34 0 5.497642 -2.856292 -4.570526 20 48 0 4.693503 -3.602624 -2.112146 21 48 0 4.584563 -3.533697 2.199375 22 34 0 1.923910 -4.069912 2.242380 23 48 0 1.234717 -2.458992 4.241405 24 34 0 5.378388 -2.654281 4.667905 25 48 0 4.578733 -0.152308 4.126710 26 34 0 1.885311 0.126175 4.648466 27 48 0 -1.664540 3.994146 2.225182 28 34 0 -4.438432 4.191439 2.488040 29 48 0 -4.798965 5.233782 0.062087 30 48 0 -4.955686 1.515642 2.344143 31 34 0 -1.129041 5.382581 -0.356204 32 34 0 -1.307587 1.326088 2.293193 33 48 0 -1.855903 3.825725 -2.377564 34 48 0 -2.087488 0.053339 0.019427 35 34 0 -5.051103 4.392944 -2.519150 36 34 0 -4.864497 0.183984 0.049146 37 48 0 -5.476569 1.565738 -2.326142 38 34 0 -1.368854 1.216573 -2.331066 39 48 0 -2.229809 -0.289203 -4.485386 40 34 0 -1.351910 -2.554415 0.078345 41 34 0 -5.005572 0.106357 -4.662470 42 48 0 -5.450870 -2.666263 0.073147 43 48 0 -5.317788 -2.414614 -4.037056 44 34 0 -5.076410 -4.289523 -2.191108 45 34 0 -1.537634 -2.872401 -4.692804 46 48 0 -2.208895 -3.933272 -2.329117 47 48 0 -2.139612 -3.769118 2.333214 48 34 0 -4.914127 -4.067059 2.353111 49 48 0 -5.051236 -2.331577 4.318774 50 34 0 -1.480421 -2.709084 4.738193 51 48 0 -2.074252 -0.087367 4.546669 52 34 0 -4.824572 0.344205 4.799133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058713 0.0043881 0.0043555 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8803.6527360888 Hartrees. Warning! Se atom 6 may be hypervalent but has no d functions. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31316 LenP2D= 64406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 4 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.76709350 A.U. after 25 cycles Convg = 0.3712D-08 -V/T = 2.3054 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31316 LenP2D= 64406. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.016471473 -0.002280552 -0.003747802 2 34 -0.002652281 -0.003474661 0.010226602 3 48 -0.000586400 0.005253332 -0.008830814 4 48 -0.005766842 -0.006718990 -0.011405438 5 34 -0.006246553 0.001573448 0.010790588 6 34 -0.000401591 -0.001310381 -0.003145652 7 48 -0.006461743 -0.004742596 -0.005262284 8 48 -0.000415989 -0.000651837 -0.015845288 9 34 0.002210848 0.003387366 0.007821987 10 34 -0.000776111 0.002291774 0.011067884 11 48 0.008968332 -0.003280562 -0.008237134 12 34 0.003529852 -0.005437244 -0.001233542 13 48 -0.005970748 0.014973371 -0.004133130 14 34 -0.000501511 0.001323602 -0.003532192 15 34 0.002776794 0.002655531 0.007064219 16 48 -0.005010963 0.003259220 -0.009621634 17 48 -0.000993447 -0.005339472 -0.008565076 18 34 0.000745383 0.005594952 0.008414773 19 34 0.000555676 -0.005046717 0.005628323 20 48 0.011975404 0.001045859 -0.003274554 21 48 -0.008939783 -0.011837836 -0.005801872 22 34 -0.002274513 0.004943164 0.008123115 23 48 0.005407863 -0.003586810 -0.009978829 24 34 0.002153944 0.002902992 0.005774563 25 48 -0.006835440 0.008356082 -0.002672402 26 34 -0.000789827 -0.000919107 0.006306643 27 48 0.020021264 0.000377202 -0.007131847 28 34 0.001066138 -0.005652203 0.002983970 29 48 0.003199123 0.014228423 -0.008573857 30 48 -0.004428285 -0.010591385 -0.003286398 31 34 -0.010807302 -0.007454182 0.012095197 32 34 -0.006736526 0.002023823 0.012073367 33 48 -0.002354497 -0.010974106 0.007074190 34 48 0.000683759 -0.000539659 -0.002180843 35 34 -0.013103250 0.006028785 -0.007800858 36 34 0.003160825 0.015869872 0.014510893 37 48 0.008080813 -0.009207317 -0.008670930 38 34 0.005441504 0.008670942 0.006210011 39 48 -0.005460541 -0.003587893 -0.000919929 40 34 0.006336541 0.014903071 0.012482442 41 34 0.001359430 -0.002561301 0.001641029 42 48 0.002791602 0.001207590 -0.007550063 43 48 -0.003878273 -0.000393448 -0.003371184 44 34 0.000129347 -0.006909608 -0.002232566 45 34 0.002275530 0.003897419 0.003068452 46 48 -0.003100115 -0.010644843 0.001131520 47 48 -0.002217527 -0.006196436 -0.002146158 48 34 -0.000696988 0.003676965 0.003826717 49 48 0.005551299 -0.010016393 -0.006069770 50 34 -0.005193744 0.000671240 0.009732899 51 48 0.003703022 0.002775454 -0.003436385 52 34 -0.005994977 0.007464059 0.000609048 ------------------------------------------------------------------- Cartesian Forces: Max 0.020021264 RMS 0.006816074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006542488 RMS 0.000599202 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 DE= -2.71D-02 DEPred=-8.29D-03 R= 3.27D+00 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 4.0363D+00 3.5490D+00 Trust test= 3.27D+00 RLast= 1.18D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00203 0.00382 0.00524 0.01412 0.01486 Eigenvalues --- 0.01593 0.01711 0.01755 0.01775 0.01879 Eigenvalues --- 0.01921 0.01960 0.01992 0.02079 0.02115 Eigenvalues --- 0.02152 0.02194 0.02216 0.02228 0.02293 Eigenvalues --- 0.02323 0.02353 0.02384 0.02404 0.02433 Eigenvalues --- 0.02500 0.02535 0.02605 0.02635 0.02666 Eigenvalues --- 0.02698 0.02770 0.02806 0.02891 0.02975 Eigenvalues --- 0.03003 0.03040 0.03059 0.03159 0.03168 Eigenvalues --- 0.03218 0.03240 0.03363 0.03399 0.03544 Eigenvalues --- 0.03655 0.03730 0.03769 0.03866 0.03926 Eigenvalues --- 0.03963 0.03986 0.04042 0.04087 0.04208 Eigenvalues --- 0.04311 0.04398 0.04547 0.04574 0.04651 Eigenvalues --- 0.04758 0.04939 0.05273 0.05307 0.05422 Eigenvalues --- 0.05576 0.05712 0.05831 0.05891 0.06225 Eigenvalues --- 0.06294 0.06407 0.06589 0.06893 0.07009 Eigenvalues --- 0.07485 0.08015 0.09727 0.12360 0.12519 Eigenvalues --- 0.12667 0.13301 0.14027 0.14241 0.14470 Eigenvalues --- 0.15101 0.15621 0.15651 0.15925 0.16548 Eigenvalues --- 0.16715 0.16884 0.17194 0.17235 0.17458 Eigenvalues --- 0.17654 0.17768 0.17929 0.18291 0.18308 Eigenvalues --- 0.18698 0.18993 0.19232 0.19468 0.19563 Eigenvalues --- 0.19907 0.20046 0.20426 0.20573 0.21077 Eigenvalues --- 0.21267 0.21379 0.21465 0.21814 0.22153 Eigenvalues --- 0.22373 0.22564 0.22855 0.23336 0.23573 Eigenvalues --- 0.23626 0.23842 0.24364 0.24383 0.24804 Eigenvalues --- 0.25122 0.25489 0.25607 0.26114 0.26553 Eigenvalues --- 0.26737 0.27173 0.27315 0.27974 0.28070 Eigenvalues --- 0.28487 0.28691 0.28998 0.29083 0.29401 Eigenvalues --- 0.29951 0.30040 0.30333 0.30640 0.31046 Eigenvalues --- 0.31235 0.31947 0.34055 0.37843 0.60918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.11279275D-02. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1491.70462723907 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.85119 0.00000 0.00000 0.00250 0.14631 Point # 5 is marked for removal RFO step: Lambda=-2.50083650D-02 EMin= 2.03135863D-03 Iteration 1 RMS(Cart)= 0.00764364 RMS(Int)= 0.00554743 Iteration 2 RMS(Cart)= 0.00028184 RMS(Int)= 0.00537513 Iteration 3 RMS(Cart)= 0.00014021 RMS(Int)= 0.00531987 Iteration 4 RMS(Cart)= 0.00008133 RMS(Int)= 0.00529586 Iteration 5 RMS(Cart)= 0.00004796 RMS(Int)= 0.00528460 Iteration 6 RMS(Cart)= 0.00002842 RMS(Int)= 0.00527893 Iteration 7 RMS(Cart)= 0.00001690 RMS(Int)= 0.00527592 Iteration 8 RMS(Cart)= 0.00001007 RMS(Int)= 0.00527426 Iteration 9 RMS(Cart)= 0.00000601 RMS(Int)= 0.00527331 Iteration 10 RMS(Cart)= 0.00000359 RMS(Int)= 0.00527276 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00527244 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00527224 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00527213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.26728 0.00182 0.00474 0.01951 0.02142 5.28870 R2 7.43249 -0.00169 0.04723 -0.07221 -0.03030 7.40219 R3 7.52596 0.00057 0.04469 -0.02864 0.01604 7.54200 R4 5.20238 -0.00589 0.09013 -0.05029 0.03435 5.23672 R5 4.97161 0.00213 0.02672 0.03089 0.05714 5.02875 R6 7.51511 -0.00285 0.06166 -0.07329 -0.00317 7.51194 R7 7.91682 0.00049 0.01924 0.00840 0.03304 7.94985 R8 8.19913 0.00322 -0.01562 0.08663 0.06989 8.26902 R9 5.11236 0.00005 0.01467 0.00848 0.01909 5.13145 R10 5.20545 0.00033 0.01678 0.00539 0.01746 5.22290 R11 6.75567 -0.00212 0.01778 -0.09516 -0.07983 6.67583 R12 8.32735 -0.00021 0.00987 -0.00373 0.00108 8.32843 R13 7.34076 -0.00113 0.04241 -0.07119 -0.03009 7.31067 R14 5.09235 0.00158 0.00551 0.01490 0.02248 5.11482 R15 8.21364 0.00027 0.00771 -0.01186 -0.00343 8.21021 R16 7.98702 -0.00121 0.00270 -0.04325 -0.04379 7.94323 R17 5.33128 0.00215 -0.01100 0.03188 0.00243 5.33372 R18 8.13614 -0.00029 -0.00185 -0.07035 -0.06732 8.06882 R19 8.29790 0.00199 -0.00502 0.02476 0.02149 8.31939 R20 5.10714 0.00029 -0.01497 0.01631 0.00233 5.10947 R21 8.51544 0.00134 -0.03404 0.04054 0.00921 8.52465 R22 8.44205 0.00128 -0.02793 0.03926 0.01184 8.45389 R23 8.08223 0.00020 0.00843 -0.00810 -0.00206 8.08017 R24 7.51585 0.00094 0.02500 -0.00071 0.02335 7.53920 R25 5.23317 -0.00019 0.04875 -0.00506 0.04127 5.27445 R26 7.77043 0.00036 -0.03909 -0.01048 -0.05336 7.71706 R27 5.16769 0.00299 -0.00135 0.03467 0.03767 5.20536 R28 8.12287 0.00146 -0.01811 0.02046 0.00642 8.12929 R29 8.39580 -0.00013 -0.02795 -0.02484 -0.05367 8.34213 R30 5.09340 -0.00159 0.08003 -0.01753 0.06003 5.15344 R31 5.27044 0.00084 0.03529 0.01565 0.05159 5.32203 R32 4.99210 0.00208 0.02714 0.02976 0.05625 5.04835 R33 7.80444 -0.00077 0.02764 0.00015 0.03035 7.83479 R34 5.16767 0.00217 -0.00748 0.02056 0.01251 5.18018 R35 7.70943 -0.00055 0.04211 -0.04307 0.00191 7.71134 R36 5.10251 -0.00028 0.04687 -0.00099 0.04504 5.14756 R37 8.21902 0.00232 -0.02164 0.06841 0.05039 8.26941 R38 5.13606 0.00503 0.00604 0.05718 0.06494 5.20100 R39 8.34807 0.00239 -0.00481 0.03117 0.02945 8.37752 R40 5.21429 0.00154 0.03914 0.01788 0.05452 5.26881 R41 7.74687 0.00108 0.01750 0.01105 0.03050 7.77736 R42 5.24558 0.00116 0.03058 0.01928 0.04796 5.29354 R43 8.29203 0.00256 -0.00442 0.03779 0.03722 8.32925 R44 7.78191 0.00042 0.01526 0.01083 0.02807 7.80998 R45 7.82589 0.00087 0.01576 0.01578 0.03274 7.85863 R46 7.88584 0.00045 0.01740 0.01250 0.03169 7.91752 R47 5.21669 -0.00197 0.03841 -0.01630 0.02217 5.23886 R48 5.14507 0.00006 -0.01546 0.01479 0.00159 5.14666 R49 5.16899 -0.00074 -0.02111 0.00461 -0.01609 5.15290 R50 7.52624 0.00160 0.03516 -0.00042 0.03210 7.55835 R51 5.15584 0.00127 0.04137 0.01019 0.04968 5.20551 R52 8.44551 0.00133 -0.03408 0.04749 0.01377 8.45928 R53 8.01437 0.00008 0.00526 -0.00620 -0.00196 8.01241 R54 7.93313 0.00030 -0.03072 -0.01091 -0.04459 7.88854 R55 8.30603 0.00099 -0.02916 0.02096 -0.00565 8.30038 R56 5.30253 0.00186 -0.03962 0.02117 -0.01575 5.28678 R57 8.52847 -0.00146 -0.04760 -0.02300 -0.06846 8.46002 R58 4.97913 0.00298 0.01492 0.03644 0.05071 5.02984 R59 5.17898 0.00252 -0.00732 0.03439 0.02726 5.20624 R60 7.90151 -0.00111 0.03100 -0.05698 -0.02537 7.87614 R61 5.22444 -0.00459 0.07856 -0.04633 0.02994 5.25438 R62 7.36595 -0.00271 0.06639 -0.07836 -0.01037 7.35558 R63 4.98538 0.00244 0.02875 0.02651 0.05491 5.04029 R64 4.97795 0.00244 0.01849 0.03267 0.04938 5.02732 R65 5.08755 -0.00079 0.01498 -0.00452 0.00967 5.09721 R66 7.83269 0.00075 -0.00194 0.00668 0.00483 7.83753 R67 5.11140 0.00183 0.01542 0.02426 0.03901 5.15041 R68 7.59679 0.00128 0.03973 -0.00392 0.03424 7.63103 R69 7.54501 0.00197 0.03651 0.00316 0.04023 7.58524 R70 5.19804 0.00086 0.03882 0.00885 0.04774 5.24578 R71 8.07922 0.00088 0.01133 0.00609 0.01712 8.09634 R72 8.29424 0.00111 -0.03147 0.02216 -0.00759 8.28664 R73 5.21127 0.00370 -0.02431 0.04713 0.02610 5.23737 R74 8.47252 -0.00126 -0.05125 -0.02218 -0.07175 8.40077 R75 8.34007 0.00060 -0.03355 -0.00043 -0.03448 8.30559 R76 5.06466 -0.00013 0.01036 -0.00100 0.01043 5.07510 R77 7.87227 -0.00088 0.03271 -0.05626 -0.02308 7.84918 R78 7.85342 0.00066 0.00970 -0.00863 0.00261 7.85603 R79 5.31929 0.00176 -0.00206 0.02050 0.01919 5.33848 R80 7.76703 0.00114 0.01463 -0.00023 0.01493 7.78196 R81 5.19544 0.00288 0.02473 0.02555 0.05034 5.24577 R82 5.08729 -0.00180 0.08503 -0.02570 0.05659 5.14389 R83 8.15123 0.00374 -0.02448 0.09367 0.07086 8.22209 R84 5.12964 0.00351 0.00380 0.04041 0.04475 5.17440 R85 7.68688 -0.00032 0.03241 -0.04588 -0.01431 7.67257 R86 5.17425 -0.00364 0.08175 -0.03781 0.04064 5.21489 R87 7.35500 -0.00232 0.06139 -0.07061 -0.00627 7.34873 R88 5.02331 0.00128 0.02153 0.01663 0.03807 5.06138 R89 7.67992 -0.00095 0.02295 -0.05139 -0.02803 7.65188 R90 5.09598 -0.00022 0.00507 -0.00173 0.00230 5.09828 R91 7.73259 0.00112 0.02182 -0.01223 0.00743 7.74002 R92 5.23741 0.00410 0.01164 0.04504 0.05330 5.29072 R93 7.71487 0.00080 0.02757 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-0.00033 0.00882 -0.01200 -0.00325 1.45136 D1735 -3.01432 0.00040 -0.00413 0.01205 0.00795 -3.00638 D1736 -2.84955 0.00076 -0.00573 0.02557 0.01996 -2.82959 D1737 2.05603 0.00040 0.00009 0.00452 0.00161 2.05764 D1738 0.98048 0.00024 0.00848 0.00060 0.00929 0.98978 D1739 1.61945 0.00037 0.00589 0.00480 0.01081 1.63026 D1740 0.06102 0.00004 -0.00382 0.00314 -0.00086 0.06016 D1741 0.38390 0.00015 -0.01648 0.01486 -0.00178 0.38212 D1742 -1.69533 0.00022 -0.00560 -0.00758 -0.01347 -1.70880 D1743 1.06563 0.00001 -0.00431 0.00104 -0.00331 1.06232 D1744 0.72949 0.00020 0.00457 0.00460 0.00901 0.73850 D1745 1.05238 0.00031 -0.00809 0.01632 0.00808 1.06046 D1746 -1.02685 0.00038 0.00279 -0.00612 -0.00361 -1.03046 D1747 1.73411 0.00017 0.00408 0.00251 0.00655 1.74066 D1748 -0.37084 0.00025 0.00098 0.00243 0.00367 -0.36718 D1749 -0.04796 0.00035 -0.01168 0.01415 0.00274 -0.04522 D1750 -2.12719 0.00042 -0.00080 -0.00830 -0.00895 -2.13614 D1751 0.63377 0.00021 0.00049 0.00033 0.00121 0.63498 D1752 -1.91990 -0.00011 0.00459 -0.01367 -0.00944 -1.92935 D1753 -1.59702 -0.00001 -0.00806 -0.00195 -0.01037 -1.60739 D1754 2.60694 0.00007 0.00282 -0.02440 -0.02206 2.58488 D1755 -0.91529 -0.00015 0.00411 -0.01577 -0.01190 -0.92719 D1756 -1.64918 0.00042 0.00521 0.00393 0.00873 -1.64045 D1757 -1.32630 0.00053 -0.00745 0.01565 0.00780 -1.31850 D1758 2.87766 0.00060 0.00343 -0.00679 -0.00389 2.87377 D1759 -0.64457 0.00039 0.00472 0.00184 0.00628 -0.63829 D1760 -0.57171 -0.00009 -0.00335 -0.00211 -0.00549 -0.57720 D1761 -1.50613 -0.00014 -0.00524 -0.00148 -0.00711 -1.51324 D1762 -1.69484 0.00018 -0.02693 0.01243 -0.01402 -1.70886 D1763 -0.91089 -0.00007 -0.00444 0.00104 -0.00387 -0.91475 D1764 3.13874 -0.00010 -0.02122 -0.00588 -0.02838 3.11036 D1765 -3.00036 0.00018 -0.00509 0.00334 -0.00140 -3.00176 D1766 -0.72767 -0.00051 -0.00785 -0.01079 -0.01863 -0.74631 D1767 -1.66210 -0.00056 -0.00974 -0.01016 -0.02025 -1.68234 D1768 -1.85080 -0.00024 -0.03144 0.00374 -0.02716 -1.87797 D1769 -1.06685 -0.00050 -0.00894 -0.00765 -0.01701 -1.08386 D1770 2.98278 -0.00053 -0.02572 -0.01457 -0.04152 2.94126 D1771 3.12686 -0.00025 -0.00959 -0.00534 -0.01454 3.11232 D1772 0.99221 0.00004 -0.00403 0.00325 -0.00089 0.99132 D1773 0.05778 -0.00001 -0.00593 0.00388 -0.00250 0.05528 D1774 -0.13092 0.00031 -0.02762 0.01779 -0.00942 -0.14034 D1775 0.65303 0.00006 -0.00512 0.00639 0.00074 0.65377 D1776 -1.58053 0.00003 -0.02190 -0.00052 -0.02378 -1.60430 D1777 -1.43644 0.00031 -0.00578 0.00870 0.00321 -1.43324 D1778 1.44634 0.00061 -0.00609 0.01697 0.01081 1.45714 D1779 0.51191 0.00056 -0.00798 0.01760 0.00919 0.52110 D1780 0.32320 0.00088 -0.02968 0.03150 0.00228 0.32548 D1781 1.10716 0.00063 -0.00718 0.02011 0.01243 1.11959 D1782 -1.12640 0.00060 -0.02396 0.01319 -0.01208 -1.13848 D1783 -0.98232 0.00088 -0.00783 0.02242 0.01490 -0.96741 D1784 0.46467 -0.00031 -0.00291 -0.00286 -0.00613 0.45853 D1785 -0.46976 -0.00036 -0.00481 -0.00223 -0.00775 -0.47750 D1786 -0.65846 -0.00004 -0.02650 0.01167 -0.01466 -0.67313 D1787 0.12549 -0.00029 -0.00400 0.00028 -0.00451 0.12099 D1788 -2.10807 -0.00032 -0.02078 -0.00664 -0.02902 -2.13709 D1789 -1.96398 -0.00004 -0.00466 0.00259 -0.00203 -1.96602 D1790 -0.05566 0.00000 0.00544 -0.00326 0.00240 -0.05326 D1791 -0.63293 -0.00019 0.00559 -0.00611 -0.00032 -0.63325 D1792 0.19453 -0.00003 0.02587 -0.01378 0.01257 0.20710 D1793 1.38738 -0.00010 0.00839 -0.00573 0.00262 1.39000 D1794 1.60417 -0.00066 0.00906 -0.01315 -0.00369 1.60048 D1795 -0.94413 -0.00025 -0.00020 -0.00470 -0.00455 -0.94869 D1796 0.46562 0.00020 0.00115 0.00266 0.00340 0.46902 D1797 -0.11165 0.00001 0.00130 -0.00019 0.00068 -0.11097 D1798 0.71582 0.00017 0.02158 -0.00786 0.01357 0.72938 D1799 1.90866 0.00010 0.00410 0.00020 0.00362 1.91227 D1800 2.12546 -0.00045 0.00477 -0.00722 -0.00269 2.12276 D1801 -0.42285 -0.00005 -0.00449 0.00123 -0.00356 -0.42641 D1802 -0.51054 -0.00041 0.00834 -0.01601 -0.00791 -0.51845 D1803 -1.08780 -0.00060 0.00849 -0.01886 -0.01063 -1.09844 D1804 -0.26034 -0.00044 0.02877 -0.02652 0.00225 -0.25809 D1805 0.93250 -0.00051 0.01128 -0.01847 -0.00770 0.92481 D1806 1.14930 -0.00106 0.01196 -0.02589 -0.01401 1.13529 D1807 -1.39900 -0.00066 0.00270 -0.01744 -0.01487 -1.41387 D1808 1.67129 0.00065 0.00687 0.01173 0.01854 1.68983 D1809 1.09402 0.00046 0.00702 0.00888 0.01582 1.10984 D1810 1.92149 0.00062 0.02731 0.00122 0.02871 1.95019 D1811 3.11433 0.00055 0.00982 0.00927 0.01876 3.13309 D1812 -2.95206 0.00000 0.01049 0.00185 0.01245 -2.93961 D1813 0.78282 0.00040 0.00124 0.01030 0.01158 0.79441 D1814 1.53369 -0.00006 0.00384 0.00015 0.00396 1.53765 D1815 0.95643 -0.00025 0.00399 -0.00270 0.00123 0.95766 D1816 1.78389 -0.00009 0.02428 -0.01037 0.01412 1.79801 D1817 2.97674 -0.00016 0.00679 -0.00231 0.00417 2.98091 D1818 -3.08965 -0.00071 0.00746 -0.00974 -0.00214 -3.09179 D1819 0.64523 -0.00031 -0.00179 -0.00128 -0.00300 0.64223 D1820 1.75146 0.00048 -0.00203 0.01275 0.01065 1.76211 D1821 1.24613 0.00009 -0.00465 0.00127 -0.00347 1.24266 D1822 -0.81363 0.00090 -0.02099 0.01237 -0.00985 -0.82349 D1823 -0.03175 0.00018 -0.00080 0.00202 0.00147 -0.03028 D1824 0.48612 0.00031 0.00182 0.01074 0.01262 0.49874 D1825 -0.01921 -0.00009 -0.00080 -0.00074 -0.00150 -0.02071 D1826 -2.07898 0.00072 -0.01714 0.01036 -0.00789 -2.08686 D1827 -1.29709 0.00001 0.00305 0.00001 0.00344 -1.29365 D1828 -0.00893 -0.00006 0.00341 -0.00075 0.00276 -0.00616 D1829 -0.51426 -0.00045 0.00079 -0.01223 -0.01136 -0.52561 D1830 -2.57402 0.00036 -0.01555 -0.00114 -0.01774 -2.59176 D1831 -1.79214 -0.00035 0.00464 -0.01148 -0.00642 -1.79856 D1832 2.52699 -0.00079 0.01701 -0.00006 0.01805 2.54504 D1833 2.02166 -0.00119 0.01440 -0.01154 0.00392 2.02559 D1834 -0.03810 -0.00038 -0.00195 -0.00044 -0.00246 -0.04056 D1835 0.74378 -0.00109 0.01824 -0.01079 0.00887 0.75265 D1836 1.83652 -0.00045 -0.01049 -0.00910 -0.01977 1.81675 D1837 -0.02447 -0.00006 0.00385 -0.00265 0.00151 -0.02296 D1838 -0.68490 0.00005 -0.00543 -0.00145 -0.00652 -0.69142 D1839 1.62540 -0.00016 -0.00341 -0.00076 -0.00350 1.62190 D1840 1.89581 0.00048 -0.01068 0.02133 0.01158 1.90739 D1841 0.34749 -0.00021 0.00322 -0.00586 -0.00189 0.34560 D1842 -0.28837 -0.00013 0.02241 -0.01641 0.00562 -0.28275 D1843 -0.94880 -0.00002 0.01314 -0.01521 -0.00240 -0.95120 D1844 1.36150 -0.00024 0.01515 -0.01451 0.00061 1.36211 D1845 1.63190 0.00040 0.00788 0.00757 0.01569 1.64760 D1846 0.08359 -0.00029 0.02178 -0.01962 0.00222 0.08581 D1847 -1.01907 0.00010 0.00514 0.00040 0.00546 -1.01360 D1848 -1.67950 0.00021 -0.00414 0.00160 -0.00256 -1.68206 D1849 0.63081 -0.00001 -0.00212 0.00229 0.00045 0.63126 D1850 0.90121 0.00063 -0.00939 0.02438 0.01554 0.91675 D1851 -0.64711 -0.00006 0.00450 -0.00281 0.00207 -0.64504 D1852 1.70532 0.00021 0.00537 0.01281 0.01847 1.72380 D1853 1.04489 0.00032 -0.00390 0.01401 0.01045 1.05534 D1854 -2.92799 0.00011 -0.00189 0.01470 0.01346 -2.91453 D1855 -2.65759 0.00074 -0.00916 0.03679 0.02855 -2.62904 D1856 2.07728 0.00005 0.00474 0.00960 0.01508 2.09236 D1857 0.49625 0.00040 0.00556 0.00551 0.01135 0.50761 D1858 1.43490 0.00031 0.00975 -0.00333 0.00642 1.44132 D1859 0.02476 0.00000 -0.00190 0.00130 -0.00119 0.02356 D1860 2.20314 0.00018 0.01496 -0.00372 0.01080 2.21394 D1861 -0.94523 0.00008 -0.00493 0.00858 0.00393 -0.94131 D1862 -0.00659 -0.00001 -0.00073 -0.00025 -0.00100 -0.00759 D1863 -1.41673 -0.00033 -0.01239 0.00438 -0.00862 -1.42535 D1864 0.76165 -0.00014 0.00447 -0.00064 0.00337 0.76503 D1865 0.00896 -0.00005 -0.00343 0.00463 0.00122 0.01018 D1866 0.94761 -0.00014 0.00077 -0.00421 -0.00371 0.94390 D1867 -0.46253 -0.00045 -0.01088 0.00043 -0.01133 -0.47386 D1868 1.71585 -0.00027 0.00597 -0.00460 0.00067 1.71652 D1869 -1.70361 0.00015 -0.00636 0.00632 0.00033 -1.70329 D1870 -0.76497 0.00006 -0.00217 -0.00251 -0.00460 -0.76957 D1871 -2.17511 -0.00025 -0.01382 0.00212 -0.01222 -2.18733 D1872 0.00327 -0.00007 0.00304 -0.00291 -0.00023 0.00305 D1873 1.01961 0.00010 -0.00615 0.00435 -0.00113 1.01848 D1874 0.30635 0.00031 -0.02253 0.02121 -0.00084 0.30551 D1875 0.01372 0.00008 -0.00485 0.00526 0.00006 0.01378 D1876 -1.72366 0.00016 -0.00657 -0.00763 -0.01434 -1.73800 D1877 1.67622 0.00011 0.00087 0.00423 0.00608 1.68230 D1878 0.96295 0.00032 -0.01551 0.02109 0.00637 0.96932 D1879 0.67032 0.00009 0.00218 0.00514 0.00727 0.67760 D1880 -1.06706 0.00017 0.00046 -0.00775 -0.00712 -1.07418 D1881 0.57331 0.00007 -0.00287 0.00166 -0.00115 0.57216 D1882 -0.13995 0.00028 -0.01925 0.01852 -0.00086 -0.14081 D1883 -0.43258 0.00004 -0.00156 0.00257 0.00004 -0.43254 D1884 -2.16996 0.00012 -0.00328 -0.01032 -0.01435 -2.18432 D1885 -0.91320 -0.00035 0.00388 -0.02004 -0.01508 -0.92828 D1886 -1.62647 -0.00014 -0.01250 -0.00318 -0.01478 -1.64125 D1887 -1.91910 -0.00037 0.00519 -0.01913 -0.01388 -1.93298 D1888 2.62671 -0.00029 0.00347 -0.03202 -0.02828 2.59843 D1889 -0.67150 0.00019 0.00254 0.00040 0.00327 -0.66823 D1890 -1.38477 0.00040 -0.01385 0.01726 0.00357 -1.38120 D1891 -1.67740 0.00017 0.00384 0.00131 0.00447 -1.67293 D1892 2.86841 0.00024 0.00212 -0.01158 -0.00993 2.85848 D1893 1.63323 -0.00018 0.00057 -0.00909 -0.00762 1.62561 D1894 0.01390 0.00016 -0.00411 0.00489 0.00079 0.01468 D1895 0.60940 0.00047 -0.00398 0.01047 0.00628 0.61568 D1896 -0.31642 0.00044 -0.01968 0.01674 -0.00456 -0.32098 D1897 0.96256 0.00003 -0.00157 0.00165 -0.00010 0.96246 D1898 -1.69226 -0.00002 -0.01259 -0.00441 -0.01769 -1.70994 D1899 -1.49949 0.00036 -0.00425 0.00728 0.00298 -1.49651 D1900 -1.54033 0.00008 -0.00269 0.00092 -0.00194 -1.54227 D1901 -0.94483 0.00039 -0.00256 0.00650 0.00356 -0.94127 D1902 -1.87064 0.00036 -0.01825 0.01277 -0.00728 -1.87793 D1903 -0.59167 -0.00005 -0.00014 -0.00232 -0.00282 -0.59449 D1904 3.03670 -0.00010 -0.01117 -0.00838 -0.02041 3.01629 D1905 -3.05372 0.00028 -0.00283 0.00331 0.00026 -3.05346 D1906 -1.68994 -0.00028 -0.00755 -0.00674 -0.01452 -1.70447 D1907 -1.09444 0.00003 -0.00742 -0.00116 -0.00902 -1.10347 D1908 -2.02026 0.00000 -0.02312 0.00511 -0.01987 -2.04013 D1909 -0.74128 -0.00042 -0.00501 -0.00998 -0.01541 -0.75669 D1910 2.88709 -0.00046 -0.01603 -0.01604 -0.03299 2.85409 D1911 3.07985 -0.00009 -0.00769 -0.00435 -0.01233 3.06752 D1912 -0.46693 0.00004 -0.00100 0.00133 0.00107 -0.46586 D1913 0.12857 0.00035 -0.00087 0.00691 0.00656 0.13514 D1914 -0.79724 0.00032 -0.01657 0.01318 -0.00428 -0.80152 D1915 0.48173 -0.00009 0.00155 -0.00191 0.00018 0.48191 D1916 -2.17308 -0.00013 -0.00948 -0.00797 -0.01741 -2.19049 D1917 -1.98032 0.00024 -0.00114 0.00372 0.00326 -1.97706 D1918 0.48993 0.00035 -0.00567 0.01416 0.00950 0.49943 D1919 1.08544 0.00066 -0.00555 0.01974 0.01500 1.10043 D1920 0.15962 0.00063 -0.02124 0.02601 0.00415 0.16377 D1921 1.43859 0.00021 -0.00313 0.01093 0.00861 1.44721 D1922 -1.21622 0.00017 -0.01416 0.00487 -0.00897 -1.22519 D1923 -1.02346 0.00054 -0.00582 0.01655 0.01169 -1.01176 D1924 -0.96933 -0.00018 0.00115 -0.00309 -0.00147 -0.97080 D1925 0.14747 -0.00041 0.02139 -0.01457 0.00818 0.15565 D1926 -0.61948 0.00003 0.00696 -0.00146 0.00642 -0.61305 D1927 -0.02879 -0.00006 0.00480 -0.00278 0.00218 -0.02661 D1928 1.47857 -0.00017 0.00721 -0.00503 0.00319 1.48176 D1929 1.61813 0.00050 0.02374 0.00024 0.02666 1.64478 D1930 -0.42107 0.00013 -0.00358 0.00546 0.00204 -0.41903 D1931 0.69573 -0.00010 0.01666 -0.00601 0.01169 0.70742 D1932 -0.07122 0.00034 0.00224 0.00709 0.00993 -0.06129 D1933 0.51946 0.00025 0.00007 0.00578 0.00569 0.52515 D1934 2.02682 0.00014 0.00248 0.00353 0.00670 2.03352 D1935 2.16638 0.00082 0.01901 0.00879 0.03017 2.19655 D1936 -1.41371 -0.00077 0.00223 -0.01693 -0.01463 -1.42834 D1937 -0.29691 -0.00100 0.02248 -0.02840 -0.00498 -0.30189 D1938 -1.06386 -0.00056 0.00805 -0.01530 -0.00674 -1.07060 D1939 -0.47317 -0.00065 0.00589 -0.01662 -0.01098 -0.48416 D1940 1.03419 -0.00076 0.00830 -0.01886 -0.00998 1.02421 D1941 1.17374 -0.00008 0.02483 -0.01360 0.01350 1.18724 D1942 0.60364 -0.00009 -0.00065 0.00261 0.00287 0.60651 D1943 1.72044 -0.00032 0.01960 -0.00886 0.01252 1.73296 D1944 0.95349 0.00012 0.00517 0.00424 0.01076 0.96425 D1945 1.54417 0.00003 0.00301 0.00292 0.00652 1.55069 D1946 3.05153 -0.00008 0.00541 0.00067 0.00753 3.05906 D1947 -3.09209 0.00060 0.02195 0.00594 0.03100 -3.06109 D1948 0.74008 -0.00002 0.00649 0.00476 0.01219 0.75227 D1949 1.85688 -0.00025 0.02673 -0.00671 0.02183 1.87872 D1950 1.08993 0.00019 0.01231 0.00639 0.02008 1.11001 D1951 1.68062 0.00010 0.01014 0.00508 0.01583 1.69645 D1952 -3.09521 -0.00001 0.01255 0.00283 0.01684 -3.07837 D1953 -2.95565 0.00066 0.02909 0.00809 0.04031 -2.91534 D1954 1.02635 0.00037 0.03268 0.00298 0.04640 1.07275 D1955 1.64069 -0.00031 0.02104 -0.00551 0.02368 1.66437 D1956 0.92805 0.00044 0.02709 0.00172 0.03373 0.96178 D1957 1.54239 -0.00024 0.01545 -0.00677 0.01102 1.55340 D1958 -0.20030 0.00012 0.02889 -0.00507 0.02941 -0.17089 D1959 0.41404 -0.00056 0.01725 -0.01355 0.00669 0.42073 D1960 -0.92371 -0.00023 0.02138 -0.00743 0.01573 -0.90798 D1961 -0.30937 -0.00091 0.00974 -0.01592 -0.00699 -0.31636 D1962 -0.62845 0.00042 0.02154 0.00206 0.02646 -0.60199 D1963 -0.01411 -0.00026 0.00990 -0.00642 0.00374 -0.01037 D1964 -1.52373 0.00065 0.01737 0.00965 0.02778 -1.49595 D1965 -0.90939 -0.00003 0.00573 0.00117 0.00507 -0.90433 D1966 -1.19975 -0.00120 0.01260 -0.03035 -0.01822 -1.21797 D1967 -1.72523 -0.00062 0.00510 -0.01796 -0.01487 -1.74010 D1968 -0.73755 -0.00082 0.01103 -0.02111 -0.01044 -0.74799 D1969 0.48429 -0.00076 0.01684 -0.01754 -0.00345 0.48083 D1970 1.09717 -0.00095 0.00864 -0.01782 -0.01236 1.08481 D1971 -0.02832 -0.00087 0.02555 -0.02249 0.00647 -0.02185 D1972 -0.55380 -0.00029 0.01804 -0.01010 0.00981 -0.54398 D1973 0.43389 -0.00049 0.02398 -0.01325 0.01424 0.44812 D1974 1.65572 -0.00043 0.02978 -0.00968 0.02123 1.67695 D1975 2.26860 -0.00062 0.02159 -0.00996 0.01233 2.28093 D1976 -1.11388 -0.00072 0.01002 -0.01892 -0.00776 -1.12164 D1977 -1.63936 -0.00013 0.00252 -0.00653 -0.00441 -1.64377 D1978 -0.65168 -0.00034 0.00845 -0.00968 0.00002 -0.65167 D1979 0.57015 -0.00028 0.01426 -0.00611 0.00701 0.57716 D1980 1.18303 -0.00047 0.00606 -0.00639 -0.00190 1.18113 D1981 0.75013 -0.00017 0.00490 0.00224 -0.00817 0.74196 D1982 0.22465 0.00042 -0.00261 0.01463 -0.00482 0.21983 D1983 1.21233 0.00021 0.00333 0.01148 -0.00039 1.21193 D1984 2.43416 0.00027 0.00913 0.01505 0.00660 2.44076 D1985 3.04704 0.00008 0.00094 0.01477 -0.00231 3.04474 D1986 0.44589 -0.00052 0.00770 -0.01241 -0.00274 0.44315 D1987 -0.07959 0.00006 0.00019 -0.00001 0.00060 -0.07898 D1988 0.90810 -0.00014 0.00613 -0.00317 0.00503 0.91312 D1989 2.12993 -0.00008 0.01193 0.00041 0.01202 2.14195 D1990 2.74281 -0.00027 0.00374 0.00012 0.00312 2.74593 D1991 -3.06801 0.00059 -0.01646 0.03190 -0.02319 -3.09120 D1992 -1.84794 0.00063 -0.01790 0.03594 -0.01500 -1.86293 D1993 3.11250 -0.00029 -0.00519 -0.00161 -0.00627 3.10623 D1994 1.91109 -0.00116 -0.00311 -0.01606 -0.01896 1.89214 D1995 -2.02214 0.00045 0.00359 0.01430 0.02119 -2.00095 D1996 0.66644 -0.00009 0.00495 0.00394 0.00935 0.67579 D1997 -2.96665 -0.00084 -0.00019 -0.01196 -0.00930 -2.97595 D1998 2.58033 -0.00009 0.01002 -0.00301 0.00889 2.58922 D1999 1.38303 0.00025 0.00118 0.01030 0.01295 1.39597 D2000 1.63742 -0.00027 0.00430 0.00059 0.00623 1.64366 D2001 -0.05063 -0.00015 0.00034 -0.00019 0.00057 -0.05006 D2002 2.59947 -0.00091 -0.00479 -0.01609 -0.01808 2.58139 D2003 1.86326 -0.00016 0.00541 -0.00714 0.00010 1.86337 D2004 0.66596 0.00018 -0.00343 0.00617 0.00417 0.67013 D2005 0.92036 -0.00034 -0.00030 -0.00354 -0.00255 0.91781 D2006 -2.53983 -0.00033 -0.00852 -0.00034 -0.01048 -2.55031 D2007 0.11027 -0.00109 -0.01366 -0.01625 -0.02914 0.08114 D2008 -0.62594 -0.00034 -0.00345 -0.00729 -0.01095 -0.63689 D2009 -1.82324 0.00000 -0.01229 0.00601 -0.00689 -1.83013 D2010 -1.56884 -0.00052 -0.00917 -0.00370 -0.01361 -1.58245 D2011 -1.82630 -0.00003 -0.00637 0.00760 -0.00076 -1.82706 D2012 0.82381 -0.00079 -0.01151 -0.00831 -0.01941 0.80439 D2013 0.08760 -0.00003 -0.00130 0.00065 -0.00123 0.08637 D2014 -1.10971 0.00031 -0.01014 0.01396 0.00283 -1.10687 D2015 -0.85531 -0.00022 -0.00702 0.00425 -0.00388 -0.85919 D2016 -0.76843 -0.00073 -0.00460 -0.00899 -0.01441 -0.78284 D2017 1.88167 -0.00148 -0.00974 -0.02489 -0.03306 1.84860 D2018 1.14546 -0.00073 0.00047 -0.01594 -0.01488 1.13058 D2019 -0.05184 -0.00039 -0.00837 -0.00263 -0.01082 -0.06266 D2020 0.20256 -0.00091 -0.00525 -0.01234 -0.01753 0.18502 D2021 -1.02112 -0.00012 -0.00509 0.00505 0.00033 -1.02079 D2022 1.62898 -0.00088 -0.01022 -0.01086 -0.01832 1.61066 D2023 0.89277 -0.00012 -0.00002 -0.00190 -0.00014 0.89263 D2024 -0.30453 0.00021 -0.00886 0.01141 0.00393 -0.30061 D2025 -0.05013 -0.00031 -0.00573 0.00170 -0.00279 -0.05293 D2026 -0.66278 -0.00026 0.00314 -0.00778 -0.00497 -0.66775 D2027 0.30564 -0.00030 0.00327 -0.00633 -0.00352 0.30212 D2028 3.13268 -0.00010 0.00675 -0.00745 -0.00118 3.13149 D2029 -2.47642 -0.00003 -0.00436 0.00135 -0.00382 -2.48023 D2030 -1.32228 -0.00050 0.00763 -0.00957 -0.00255 -1.32483 D2031 -1.56909 0.00005 0.00453 0.00062 0.00497 -1.56412 D2032 0.93030 0.00010 -0.00113 -0.00449 -0.00644 0.92386 D2033 2.70506 -0.00036 0.00744 -0.01175 -0.00509 2.69996 D2034 1.50870 -0.00038 0.00195 -0.01006 -0.00937 1.49933 D2035 0.01993 -0.00013 0.00477 -0.00196 0.00226 0.02219 D2036 0.98836 -0.00017 0.00491 -0.00051 0.00371 0.99206 D2037 -2.46780 0.00004 0.00839 -0.00163 0.00604 -2.46175 D2038 -1.79370 0.00010 -0.00273 0.00717 0.00341 -1.79029 D2039 -0.63957 -0.00036 0.00927 -0.00375 0.00467 -0.63490 D2040 -0.88638 0.00019 0.00616 0.00644 0.01220 -0.87418 D2041 1.61301 0.00023 0.00051 0.00133 0.00078 1.61380 D2042 -2.89542 -0.00023 0.00907 -0.00593 0.00213 -2.89328 D2043 2.19141 -0.00025 0.00359 -0.00424 -0.00214 2.18927 D2044 2.54901 0.00004 -0.00542 0.00481 -0.00076 2.54825 D2045 -2.76575 0.00000 -0.00529 0.00626 0.00069 -2.76506 D2046 0.06128 0.00021 -0.00181 0.00514 0.00303 0.06431 D2047 0.73537 0.00027 -0.01292 0.01393 0.00039 0.73576 D2048 1.88951 -0.00019 -0.00093 0.00302 0.00166 1.89116 D2049 1.64270 0.00036 -0.00404 0.01321 0.00918 1.65188 D2050 -2.14109 0.00040 -0.00969 0.00810 -0.00223 -2.14333 D2051 -0.36634 -0.00006 -0.00113 0.00084 -0.00089 -0.36722 D2052 -1.56270 -0.00008 -0.00661 0.00252 -0.00516 -1.56786 D2053 1.82770 0.00002 -0.00230 -0.00277 -0.00490 1.82280 D2054 2.79613 -0.00002 -0.00217 -0.00132 -0.00345 2.79267 D2055 -0.66003 0.00019 0.00131 -0.00244 -0.00111 -0.66114 D2056 0.01407 0.00026 -0.00980 0.00635 -0.00375 0.01032 D2057 1.16820 -0.00021 0.00219 -0.00456 -0.00248 1.16572 D2058 0.92139 0.00034 -0.00091 0.00563 0.00504 0.92643 D2059 -2.86240 0.00038 -0.00657 0.00052 -0.00637 -2.86877 D2060 -1.08765 -0.00007 0.00200 -0.00674 -0.00502 -1.09267 D2061 -2.28401 -0.00010 -0.00348 -0.00506 -0.00930 -2.29331 D2062 0.74910 0.00036 -0.00102 0.00842 0.00599 0.75509 D2063 1.71752 0.00031 -0.00088 0.00987 0.00744 1.72496 D2064 -1.73863 0.00052 0.00260 0.00875 0.00978 -1.72885 D2065 -1.06454 0.00059 -0.00852 0.01754 0.00714 -1.05739 D2066 0.08960 0.00012 0.00348 0.00663 0.00841 0.09801 D2067 -0.15721 0.00067 0.00037 0.01682 0.01593 -0.14128 D2068 2.34218 0.00071 -0.00528 0.01171 0.00452 2.34670 D2069 -2.16625 0.00026 0.00328 0.00445 0.00587 -2.16038 D2070 2.92058 0.00023 -0.00220 0.00613 0.00159 2.92217 D2071 -0.60917 -0.00025 -0.00234 -0.00444 -0.00718 -0.61634 D2072 -2.54351 -0.00017 -0.00093 -0.00259 -0.00375 -2.54726 D2073 3.01528 -0.00030 0.00626 -0.00892 -0.00300 3.01228 D2074 -1.33332 -0.00040 -0.00100 -0.00684 -0.00827 -1.34159 D2075 0.07269 -0.00013 -0.00044 0.00108 -0.00004 0.07265 D2076 -1.86166 -0.00005 0.00098 0.00293 0.00339 -1.85827 D2077 -2.58606 -0.00018 0.00816 -0.00340 0.00414 -2.58192 D2078 -0.65147 -0.00028 0.00090 -0.00132 -0.00113 -0.65260 D2079 2.60128 0.00004 -0.01031 0.00772 -0.00305 2.59823 D2080 0.66694 0.00012 -0.00890 0.00957 0.00038 0.66731 D2081 -0.05746 -0.00001 -0.00171 0.00324 0.00112 -0.05634 D2082 1.87713 -0.00011 -0.00897 0.00532 -0.00415 1.87298 D2083 1.88198 0.00004 -0.00751 0.00074 -0.00698 1.87500 D2084 -0.05236 0.00012 -0.00610 0.00259 -0.00355 -0.05592 D2085 -0.77676 -0.00001 0.00109 -0.00374 -0.00280 -0.77957 D2086 1.15783 -0.00011 -0.00617 -0.00166 -0.00808 1.14975 D2087 0.80193 0.00035 -0.00593 0.01107 0.00414 0.80607 D2088 -1.13241 0.00043 -0.00452 0.01292 0.00757 -1.12484 D2089 -1.85681 0.00030 0.00267 0.00659 0.00832 -1.84850 D2090 0.07778 0.00020 -0.00459 0.00867 0.00304 0.08082 D2091 -0.41432 -0.00013 -0.00227 -0.00728 -0.01048 -0.42480 D2092 -1.56002 -0.00029 -0.00175 -0.01062 -0.01312 -1.57315 D2093 -2.72621 -0.00036 -0.00777 -0.00744 -0.01599 -2.74220 D2094 -0.97658 -0.00073 -0.00071 -0.01724 -0.01975 -0.99632 D2095 2.96541 -0.00023 -0.00642 -0.00946 -0.01652 2.94890 D2096 0.07863 0.00003 -0.00073 0.00065 -0.00166 0.07697 D2097 -1.06708 -0.00012 -0.00021 -0.00270 -0.00430 -1.07137 D2098 -2.23326 -0.00019 -0.00624 0.00048 -0.00716 -2.24043 D2099 -0.48363 -0.00056 0.00082 -0.00931 -0.01092 -0.49455 D2100 -2.82482 -0.00007 -0.00489 -0.00153 -0.00769 -2.83251 D2101 2.86528 0.00043 0.00290 0.00961 0.01342 2.87870 D2102 1.71957 0.00027 0.00342 0.00627 0.01078 1.73036 D2103 0.55339 0.00020 -0.00261 0.00945 0.00791 0.56130 D2104 2.30302 -0.00017 0.00446 -0.00035 0.00416 2.30718 D2105 -0.03817 0.00032 -0.00125 0.00743 0.00739 -0.03079 D2106 2.38224 -0.00013 0.00364 -0.00812 -0.00056 2.38168 D2107 1.23654 -0.00029 0.00416 -0.01147 -0.00321 1.23333 D2108 0.07035 -0.00036 -0.00186 -0.00829 -0.00607 0.06428 D2109 1.81999 -0.00073 0.00520 -0.01808 -0.00983 1.81016 D2110 -0.52121 -0.00024 -0.00051 -0.01030 -0.00660 -0.52781 D2111 0.97601 0.00073 0.00366 0.01056 0.01869 0.99470 D2112 -0.16970 0.00057 0.00418 0.00722 0.01605 -0.15365 D2113 -1.33589 0.00050 -0.00184 0.01040 0.01318 -1.32271 D2114 0.41375 0.00013 0.00522 0.00061 0.00942 0.42317 D2115 -1.92745 0.00063 -0.00049 0.00839 0.01265 -1.91479 D2116 1.26893 0.00021 0.00466 -0.00156 0.00252 1.27145 D2117 0.12323 0.00006 0.00518 -0.00491 -0.00012 0.12311 D2118 -1.04296 -0.00001 -0.00085 -0.00173 -0.00299 -1.04595 D2119 0.70668 -0.00038 0.00621 -0.01152 -0.00674 0.69993 D2120 -1.63452 0.00011 0.00050 -0.00374 -0.00352 -1.63803 D2121 1.71651 -0.00077 -0.00487 -0.02249 -0.02748 1.68902 D2122 0.03706 -0.00062 -0.00143 -0.01777 0.00118 0.03824 D2123 -0.68772 -0.00089 0.00151 -0.02680 -0.00385 -0.69157 D2124 -1.46125 -0.00184 0.00162 -0.04412 -0.02062 -1.48187 D2125 -1.59371 -0.00050 -0.00456 -0.01793 0.00107 -1.59265 D2126 -1.31664 0.00012 0.17968 0.01576 0.19857 -1.11807 D2127 0.41251 -0.00099 0.00064 -0.02408 -0.00123 0.41127 D2128 1.50392 -0.00052 -0.01701 -0.01556 -0.02100 1.48293 D2129 0.72505 -0.00014 0.00141 -0.00530 0.00101 0.72607 D2130 0.00028 -0.00041 0.00435 -0.01432 -0.00402 -0.00374 D2131 -0.77325 -0.00136 0.00445 -0.03165 -0.02079 -0.79404 D2132 -0.90572 -0.00002 -0.00173 -0.00546 0.00090 -0.90482 D2133 -0.62864 0.00060 0.18251 0.02823 0.19840 -0.43024 D2134 1.10051 -0.00051 0.00347 -0.01161 -0.00140 1.09910 D2135 2.19192 -0.00004 -0.01417 -0.00309 -0.02116 2.17076 D2136 1.63546 -0.00047 0.01525 0.01103 0.02980 1.66526 D2137 0.91069 -0.00073 0.01819 0.00200 0.02477 0.93545 D2138 0.13715 -0.00168 0.01829 -0.01532 0.00800 0.14515 D2139 0.00469 -0.00034 0.01212 0.01087 0.02969 0.03437 D2140 0.28177 0.00027 0.19635 0.04456 0.22719 0.50895 D2141 2.01091 -0.00083 0.01731 0.00472 0.02738 2.03829 D2142 3.10233 -0.00036 -0.00033 0.01324 0.00762 3.10995 D2143 -1.71031 0.00309 -0.44157 0.14030 -0.07209 -1.78240 D2144 -0.96947 0.00061 -0.00773 0.01663 0.00197 -0.96750 D2145 0.04157 0.00088 -0.00294 0.03244 0.01696 0.05853 D2146 0.58666 0.00082 0.00024 0.02238 0.01526 0.60192 D2147 0.82888 0.00156 0.00005 0.03744 0.02794 0.85682 D2148 1.46590 0.00072 0.00706 0.01710 0.01499 1.48088 D2149 -1.55638 0.00015 -0.01193 0.00699 -0.00972 -1.56610 D2150 -0.54534 0.00042 -0.00714 0.02280 0.00526 -0.54008 D2151 -0.00025 0.00036 -0.00396 0.01274 0.00357 0.00332 D2152 0.24197 0.00110 -0.00415 0.02780 0.01625 0.25822 D2153 0.87899 0.00026 0.00286 0.00746 0.00329 0.88228 D2154 0.01465 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-1.39618 D2836 0.06739 0.00015 -0.00357 0.00381 -0.00007 0.06733 D2837 0.31746 0.00067 -0.00573 0.01114 0.00557 0.32303 D2838 -1.64544 -0.00053 -0.00292 -0.01055 -0.01379 -1.65923 D2839 0.93386 0.00017 0.00441 -0.00038 0.00310 0.93696 D2840 0.38940 -0.00010 0.00291 0.00173 0.00408 0.39348 D2841 -0.71251 -0.00022 -0.00022 0.00028 -0.00047 -0.71298 D2842 0.74293 0.00008 0.00444 0.00369 0.00760 0.75052 D2843 0.99300 0.00060 0.00229 0.01101 0.01323 1.00623 D2844 -0.96991 -0.00060 0.00509 -0.01068 -0.00613 -0.97603 D2845 1.60940 0.00009 0.01243 -0.00050 0.01076 1.62015 D2846 -0.03084 0.00017 0.00127 0.00172 0.00303 -0.02781 D2847 2.86235 0.00028 0.00250 0.00767 0.00940 2.87175 D2848 2.32021 -0.00025 0.00277 -0.00819 -0.00735 2.31286 D2849 0.61578 0.00076 0.01397 0.00415 0.01852 0.63430 D2850 1.17589 0.00009 0.00286 -0.00225 0.00082 1.17671 D2851 -1.21275 -0.00004 -0.00055 0.00009 0.00005 -1.21271 D2852 1.68043 0.00008 0.00067 0.00603 0.00642 1.68685 D2853 1.13829 -0.00046 0.00094 -0.00983 -0.01034 1.12796 D2854 -0.56614 0.00055 0.01214 0.00251 0.01553 -0.55060 D2855 -0.00602 -0.00012 0.00103 -0.00388 -0.00216 -0.00819 D2856 -2.31312 0.00001 -0.00792 0.00396 -0.00330 -2.31643 D2857 0.58006 0.00013 -0.00669 0.00990 0.00307 0.58313 D2858 0.03792 -0.00041 -0.00642 -0.00596 -0.01369 0.02424 D2859 -1.66651 0.00061 0.00477 0.00638 0.01218 -1.65433 D2860 -1.10639 -0.00006 -0.00634 -0.00002 -0.00552 -1.11191 D2861 -2.91115 0.00031 0.00169 0.00277 0.00500 -2.90614 D2862 -0.01796 0.00042 0.00291 0.00871 0.01138 -0.00659 D2863 -0.56010 -0.00011 0.00318 -0.00715 -0.00538 -0.56548 D2864 -2.26453 0.00090 0.01438 0.00519 0.02049 -2.24404 D2865 -1.70442 0.00023 0.00327 -0.00120 0.00279 -1.70162 D2866 -0.66224 0.00004 -0.00380 0.00451 0.00137 -0.66088 D2867 2.23094 0.00015 -0.00257 0.01045 0.00774 2.23868 D2868 1.68880 -0.00038 -0.00230 -0.00541 -0.00901 1.67979 D2869 -0.01563 0.00063 0.00890 0.00693 0.01686 0.00123 D2870 0.54449 -0.00004 -0.00221 0.00054 -0.00084 0.54365 D2871 1.85108 -0.00045 -0.01041 -0.00792 -0.01700 1.83408 D2872 0.39147 -0.00003 0.01018 0.00190 0.01829 0.40976 D2873 -0.19440 -0.00035 -0.00253 -0.00002 0.00474 -0.18966 D2874 1.45429 -0.00002 0.01006 0.00017 0.01405 1.46834 D2875 0.86842 -0.00034 -0.00264 -0.00175 0.00049 0.86891 D2876 -0.06063 -0.00013 0.00746 -0.00233 0.00827 -0.05236 D2877 -0.64649 -0.00044 -0.00525 -0.00425 -0.00529 -0.65178 D2878 -0.27964 -0.00114 0.00947 -0.01727 -0.00368 -0.28332 D2879 -0.86551 -0.00146 -0.00324 -0.01919 -0.01723 -0.88274 D2880 -0.98884 0.00042 0.00550 0.00958 0.01967 -0.96917 D2881 -1.57471 0.00010 -0.00721 0.00766 0.00612 -1.56859 D2882 1.66647 0.00066 0.00386 0.01628 0.02423 1.69070 D2883 1.08060 0.00034 -0.00885 0.01436 0.01067 1.09128 D2884 -1.72331 0.00112 -0.00176 0.02569 0.02311 -1.70019 D2885 0.02727 -0.00002 -0.00174 0.00172 -0.00019 0.02708 D2886 0.84269 0.00003 -0.00206 0.00215 -0.00009 0.84260 D2887 1.74993 -0.00001 0.00565 -0.00505 0.00138 1.75131 D2888 0.65362 0.00046 0.00008 0.01132 0.01231 0.66592 D2889 2.50260 0.00043 0.01255 0.00095 0.01266 2.51526 D2890 -0.60740 -0.00072 -0.00122 -0.00948 -0.01161 -0.61901 D2891 0.20801 -0.00067 -0.00154 -0.00905 -0.01151 0.19650 D2892 1.11526 -0.00072 0.00617 -0.01624 -0.01005 1.10521 D2893 0.01894 -0.00024 0.00060 0.00013 0.00088 0.01983 D2894 1.86793 -0.00027 0.01307 -0.01025 0.00124 1.86916 D2895 -1.82926 0.00012 -0.00521 0.00687 0.00135 -1.82792 D2896 -1.01385 0.00016 -0.00553 0.00730 0.00145 -1.01240 D2897 -0.10660 0.00012 0.00217 0.00010 0.00291 -0.10369 D2898 -1.20292 0.00060 -0.00340 0.01647 0.01384 -1.18908 D2899 0.64606 0.00057 0.00908 0.00610 0.01420 0.66026 D2900 -0.91453 0.00012 -0.00264 0.00598 0.00290 -0.91163 D2901 -0.09911 0.00016 -0.00296 0.00641 0.00300 -0.09611 D2902 0.80814 0.00012 0.00474 -0.00079 0.00446 0.81260 D2903 -0.28818 0.00060 -0.00083 0.01559 0.01539 -0.27279 D2904 1.56080 0.00057 0.01164 0.00521 0.01575 1.57655 D2905 -2.53899 0.00003 -0.00942 0.00166 -0.00785 -2.54684 D2906 -1.72357 0.00007 -0.00975 0.00209 -0.00775 -1.73132 D2907 -0.81633 0.00003 -0.00204 -0.00511 -0.00628 -0.82261 D2908 -1.91264 0.00051 -0.00761 0.01127 0.00464 -1.90800 D2909 -0.06366 0.00048 0.00486 0.00089 0.00500 -0.05866 D2910 -0.36689 0.00045 -0.00785 0.01032 -0.00007 -0.36695 D2911 -1.46727 0.00016 -0.00786 0.00368 -0.00618 -1.47345 D2912 0.88701 0.00026 -0.00102 0.00313 0.00009 0.88710 D2913 0.28425 0.00069 -0.00674 0.01575 0.00761 0.29186 D2914 0.03294 0.00024 -0.00574 0.00656 -0.00046 0.03248 D2915 -1.66954 -0.00032 -0.00498 -0.00870 -0.01428 -1.68383 D2916 0.28346 0.00045 -0.00034 0.00729 0.00385 0.28730 D2917 -0.81693 0.00016 -0.00035 0.00066 -0.00226 -0.81919 D2918 1.53735 0.00027 0.00649 0.00011 0.00401 1.54136 D2919 0.93460 0.00069 0.00077 0.01272 0.01152 0.94612 D2920 0.68328 0.00025 0.00177 0.00353 0.00345 0.68674 D2921 -1.01920 -0.00031 0.00253 -0.01172 -0.01037 -1.02957 D2922 1.58138 -0.00052 -0.00208 -0.00737 -0.00794 1.57343 Item Value Threshold Converged? Maximum Force 0.006542 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.144079 0.001800 NO RMS Displacement 0.007860 0.001200 NO Predicted change in Energy=-7.938373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.627043 3.586749 2.053374 2 34 0 1.876558 3.941790 2.429252 3 48 0 1.647445 4.997633 -0.062005 4 48 0 1.412468 1.226323 2.206378 5 34 0 5.301971 5.402639 0.071882 6 34 0 5.842983 1.235955 2.330332 7 48 0 4.750116 3.623306 -1.919700 8 48 0 4.986752 -0.055078 -0.021609 9 34 0 2.097881 3.964354 -2.522775 10 34 0 2.234925 -0.016028 -0.049892 11 48 0 1.429656 1.282694 -2.304286 12 34 0 6.005333 1.232083 -2.275359 13 48 0 4.687433 -0.155795 -4.125079 14 34 0 5.912459 -2.698770 0.006573 15 34 0 2.002283 0.056895 -4.703775 16 48 0 1.395996 -2.610182 -0.094521 17 48 0 1.233705 -2.486120 -4.236928 18 34 0 1.992799 -4.145146 -2.266143 19 34 0 5.506757 -2.751991 -4.690442 20 48 0 4.703002 -3.546847 -2.214233 21 48 0 4.587284 -3.588291 2.134976 22 34 0 1.909986 -4.162288 2.148839 23 48 0 1.238174 -2.559295 4.186665 24 34 0 5.367016 -2.796077 4.660808 25 48 0 4.569377 -0.257738 4.142395 26 34 0 1.873115 0.016190 4.678970 27 48 0 -1.653956 3.921416 2.306723 28 34 0 -4.441942 4.145920 2.594251 29 48 0 -4.761584 5.207070 0.170686 30 48 0 -4.951328 1.446567 2.354102 31 34 0 -1.155575 5.305670 -0.182787 32 34 0 -1.339326 1.258157 2.325596 33 48 0 -1.840784 3.876465 -2.254437 34 48 0 -2.092488 0.044762 0.009793 35 34 0 -5.074080 4.395998 -2.409579 36 34 0 -4.901651 0.152015 0.017909 37 48 0 -5.463840 1.618804 -2.283650 38 34 0 -1.367890 1.263195 -2.316946 39 48 0 -2.205112 -0.162929 -4.481624 40 34 0 -1.374280 -2.575000 -0.020193 41 34 0 -5.000803 0.236205 -4.676424 42 48 0 -5.436687 -2.650120 0.000375 43 48 0 -5.301811 -2.304682 -4.086101 44 34 0 -5.072925 -4.205766 -2.271385 45 34 0 -1.524688 -2.758967 -4.782333 46 48 0 -2.189892 -3.859251 -2.406158 47 48 0 -2.132729 -3.818579 2.230353 48 34 0 -4.922258 -4.135982 2.256777 49 48 0 -5.024442 -2.407843 4.263281 50 34 0 -1.502222 -2.825520 4.694432 51 48 0 -2.064779 -0.189361 4.528466 52 34 0 -4.809744 0.210802 4.815135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058592 0.0043859 0.0043613 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8802.2695192816 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31314 LenP2D= 64389. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.78170558 A.U. after 21 cycles Convg = 0.4863D-08 -V/T = 2.3055 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31314 LenP2D= 64389. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.015520584 -0.000787592 -0.005587872 2 34 -0.002166869 -0.001747467 0.010474816 3 48 -0.000448874 0.005136528 -0.011145538 4 48 -0.007162875 -0.007615832 -0.010829787 5 34 -0.007470980 0.005753375 0.012575781 6 34 0.000056857 -0.001382749 0.001531540 7 48 -0.007187766 -0.005372420 -0.006958445 8 48 -0.000348847 -0.000545157 -0.016009191 9 34 0.000175875 0.003152839 0.008349669 10 34 -0.000401116 0.001295115 0.007594308 11 48 0.010896865 -0.001696757 -0.009483633 12 34 0.002508702 -0.005253202 0.003092662 13 48 -0.006312360 0.014287518 -0.005209356 14 34 0.000069549 0.001167722 0.000938248 15 34 0.000086668 0.000698608 0.006501760 16 48 -0.006605122 0.006192673 -0.009861482 17 48 -0.000879583 -0.004832905 -0.008210407 18 34 0.000921532 0.002388452 0.006905517 19 34 -0.002618057 -0.008017237 0.007422665 20 48 0.012468031 0.000419483 -0.003959137 21 48 -0.008346921 -0.012093539 -0.006326544 22 34 -0.000094009 0.001557587 0.007918149 23 48 0.004997540 -0.001574087 -0.009357677 24 34 0.006643636 0.002110557 0.008046116 25 48 -0.006429721 0.009567014 -0.005140325 26 34 0.001617160 -0.000082138 0.006833874 27 48 0.017378840 -0.001171317 -0.005581016 28 34 0.000102153 -0.002482173 0.002302831 29 48 0.002187533 0.013661233 -0.007859143 30 48 -0.005374698 -0.012067130 -0.003887173 31 34 -0.008853065 -0.012708630 0.010907458 32 34 -0.004600653 0.003796058 0.009945460 33 48 0.000039940 -0.004983437 0.008285971 34 48 0.000951055 0.000014814 -0.001000601 35 34 -0.011043770 0.003349838 -0.008878566 36 34 0.000988542 0.011569469 0.011146433 37 48 0.009185091 -0.006367887 -0.007484515 38 34 0.003259511 0.005431166 0.005931947 39 48 -0.004337988 0.001413184 0.000758728 40 34 0.004595261 0.011030608 0.010262734 41 34 -0.000505844 -0.001732468 0.000677749 42 48 -0.000916816 0.001977901 -0.007117470 43 48 -0.002307141 -0.001747230 -0.003758992 44 34 0.000835472 -0.004688558 -0.002493396 45 34 0.000119001 0.001531986 0.004276165 46 48 0.001182032 -0.007653168 0.001469228 47 48 -0.004387232 -0.006985775 -0.001203134 48 34 0.000625776 0.000138987 0.003021784 49 48 0.005200346 -0.003406017 -0.006383262 50 34 -0.002346141 0.001816460 0.008588216 51 48 0.000269974 0.003434472 -0.003699102 52 34 -0.001737076 0.004101225 0.001665957 ------------------------------------------------------------------- Cartesian Forces: Max 0.017378840 RMS 0.006381253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007057305 RMS 0.000532640 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -1.46D-02 DEPred=-7.94D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.55D-01 DXNew= 5.0454D+00 2.8657D+00 Trust test= 1.84D+00 RLast= 9.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00203 0.00341 0.00607 0.01204 0.01494 Eigenvalues --- 0.01495 0.01661 0.01706 0.01754 0.01852 Eigenvalues --- 0.01885 0.01904 0.01963 0.01984 0.02094 Eigenvalues --- 0.02102 0.02155 0.02167 0.02201 0.02221 Eigenvalues --- 0.02284 0.02305 0.02348 0.02373 0.02399 Eigenvalues --- 0.02436 0.02498 0.02566 0.02631 0.02660 Eigenvalues --- 0.02701 0.02744 0.02803 0.02834 0.02875 Eigenvalues --- 0.02947 0.03016 0.03049 0.03093 0.03166 Eigenvalues --- 0.03200 0.03224 0.03313 0.03336 0.03470 Eigenvalues --- 0.03597 0.03662 0.03718 0.03741 0.03858 Eigenvalues --- 0.03940 0.03992 0.04039 0.04065 0.04159 Eigenvalues --- 0.04265 0.04341 0.04447 0.04510 0.04616 Eigenvalues --- 0.04783 0.04914 0.05214 0.05275 0.05427 Eigenvalues --- 0.05477 0.05713 0.05826 0.05965 0.06220 Eigenvalues --- 0.06251 0.06372 0.06578 0.06697 0.06982 Eigenvalues --- 0.07397 0.07688 0.09683 0.12209 0.12516 Eigenvalues --- 0.12692 0.13427 0.14046 0.14334 0.14523 Eigenvalues --- 0.15022 0.15629 0.15878 0.16054 0.16584 Eigenvalues --- 0.16810 0.16938 0.17373 0.17388 0.17512 Eigenvalues --- 0.17768 0.17831 0.18084 0.18307 0.18407 Eigenvalues --- 0.18708 0.19129 0.19150 0.19532 0.19631 Eigenvalues --- 0.19769 0.19883 0.20375 0.20561 0.21001 Eigenvalues --- 0.21293 0.21419 0.21587 0.21709 0.22162 Eigenvalues --- 0.22373 0.22588 0.22831 0.23359 0.23445 Eigenvalues --- 0.23631 0.23815 0.24210 0.24416 0.24815 Eigenvalues --- 0.25082 0.25471 0.25605 0.26053 0.26547 Eigenvalues --- 0.26840 0.27207 0.27356 0.27924 0.28039 Eigenvalues --- 0.28494 0.28639 0.28951 0.29147 0.29415 Eigenvalues --- 0.29811 0.30024 0.30234 0.30609 0.31022 Eigenvalues --- 0.31194 0.32001 0.34101 0.37632 0.60046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.03346847D-02. Matrix for removal 1 Erem= -1491.66955172342 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.36174617D-02 EMin= 2.03142505D-03 Iteration 1 RMS(Cart)= 0.00827985 RMS(Int)= 0.00028562 Iteration 2 RMS(Cart)= 0.00009774 RMS(Int)= 0.00018384 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.28870 0.00171 0.00000 0.01616 0.01617 5.30487 R2 7.40219 -0.00205 0.00000 -0.08775 -0.08849 7.31369 R3 7.54200 -0.00001 0.00000 -0.03995 -0.04014 7.50186 R4 5.23672 -0.00706 0.00000 -0.07916 -0.07599 5.16073 R5 5.02875 0.00058 0.00000 0.01922 0.01940 5.04815 R6 7.51194 -0.00344 0.00000 -0.08572 -0.08760 7.42434 R7 7.94985 -0.00037 0.00000 0.00077 0.00028 7.95013 R8 8.26902 0.00218 0.00000 0.07961 0.07935 8.34836 R9 5.13145 -0.00012 0.00000 0.00107 0.00116 5.13261 R10 5.22290 -0.00018 0.00000 -0.00420 -0.00381 5.21909 R11 6.67583 -0.00231 0.00000 -0.10864 -0.10844 6.56739 R12 8.32843 -0.00014 0.00000 -0.00777 -0.00824 8.32019 R13 7.31067 -0.00163 0.00000 -0.08453 -0.08517 7.22550 R14 5.11482 0.00110 0.00000 0.01147 0.01173 5.12656 R15 8.21021 0.00039 0.00000 -0.01146 -0.01190 8.19831 R16 7.94323 -0.00077 0.00000 -0.04866 -0.04890 7.89433 R17 5.33372 0.00234 0.00000 0.02872 0.02855 5.36227 R18 8.06882 0.00048 0.00000 -0.06567 -0.06584 8.00298 R19 8.31939 0.00104 0.00000 0.01661 0.01637 8.33576 R20 5.10947 0.00009 0.00000 0.01420 0.01419 5.12367 R21 8.52465 0.00099 0.00000 0.03980 0.03932 8.56396 R22 8.45389 0.00090 0.00000 0.03727 0.03706 8.49095 R23 8.08017 -0.00018 0.00000 -0.01124 -0.01137 8.06880 R24 7.53920 0.00041 0.00000 -0.00855 -0.00825 7.53095 R25 5.27445 -0.00158 0.00000 -0.02210 -0.02183 5.25261 R26 7.71706 0.00028 0.00000 -0.01329 -0.01336 7.70370 R27 5.20536 0.00231 0.00000 0.03180 0.03181 5.23717 R28 8.12929 0.00101 0.00000 0.01474 0.01453 8.14382 R29 8.34213 -0.00029 0.00000 -0.02809 -0.02819 8.31394 R30 5.15344 -0.00358 0.00000 -0.04118 -0.03838 5.11506 R31 5.32203 -0.00055 0.00000 0.00268 0.00250 5.32453 R32 5.04835 0.00078 0.00000 0.01911 0.01931 5.06766 R33 7.83479 -0.00143 0.00000 -0.01147 -0.01208 7.82271 R34 5.18018 0.00202 0.00000 0.01962 0.01955 5.19973 R35 7.71134 -0.00091 0.00000 -0.05582 -0.05614 7.65519 R36 5.14756 -0.00139 0.00000 -0.01638 -0.01628 5.13127 R37 8.26941 0.00159 0.00000 0.06334 0.06309 8.33250 R38 5.20100 0.00331 0.00000 0.05101 0.05088 5.25188 R39 8.37752 0.00137 0.00000 0.02391 0.02369 8.40120 R40 5.26881 -0.00029 0.00000 0.00299 0.00297 5.27178 R41 7.77736 0.00013 0.00000 0.00505 0.00472 7.78209 R42 5.29354 -0.00040 0.00000 0.00582 0.00589 5.29943 R43 8.32925 0.00152 0.00000 0.02954 0.02924 8.35849 R44 7.80998 -0.00034 0.00000 0.00347 0.00326 7.81324 R45 7.85863 -0.00003 0.00000 0.00792 0.00769 7.86632 R46 7.91752 -0.00038 0.00000 0.00448 0.00407 7.92159 R47 5.23886 -0.00236 0.00000 -0.03001 -0.02964 5.20922 R48 5.14666 0.00000 0.00000 0.01362 0.01369 5.16035 R49 5.15290 -0.00041 0.00000 0.00437 0.00441 5.15731 R50 7.55835 0.00080 0.00000 -0.00852 -0.00807 7.55028 R51 5.20551 -0.00036 0.00000 -0.00440 -0.00403 5.20148 R52 8.45928 0.00101 0.00000 0.04713 0.04703 8.50631 R53 8.01241 -0.00027 0.00000 -0.00888 -0.00887 8.00354 R54 7.88854 0.00011 0.00000 -0.01646 -0.01663 7.87191 R55 8.30038 0.00074 0.00000 0.01766 0.01742 8.31780 R56 5.28678 0.00180 0.00000 0.02560 0.02558 5.31235 R57 8.46002 -0.00093 0.00000 -0.02192 -0.02202 8.43799 R58 5.02984 0.00163 0.00000 0.02868 0.02909 5.05893 R59 5.20624 0.00205 0.00000 0.03288 0.03326 5.23950 R60 7.87614 -0.00132 0.00000 -0.06244 -0.06246 7.81367 R61 5.25438 -0.00584 0.00000 -0.07222 -0.07175 5.18262 R62 7.35558 -0.00326 0.00000 -0.08860 -0.08910 7.26647 R63 5.04029 0.00094 0.00000 0.01593 0.01604 5.05633 R64 5.02732 0.00113 0.00000 0.02360 0.02384 5.05117 R65 5.09721 -0.00083 0.00000 -0.01104 -0.01068 5.08653 R66 7.83753 0.00021 0.00000 0.00459 0.00465 7.84218 R67 5.15041 0.00036 0.00000 0.01454 0.01476 5.16516 R68 7.63103 0.00047 0.00000 -0.01519 -0.01497 7.61606 R69 7.58524 0.00096 0.00000 -0.00653 -0.00639 7.57884 R70 5.24578 -0.00066 0.00000 -0.00566 -0.00542 5.24036 R71 8.09634 0.00014 0.00000 0.00069 0.00055 8.09689 R72 8.28664 0.00082 0.00000 0.01934 0.01936 8.30601 R73 5.23737 0.00305 0.00000 0.04840 0.04875 5.28612 R74 8.40077 -0.00089 0.00000 -0.02103 -0.02091 8.37986 R75 8.30559 0.00029 0.00000 -0.00491 -0.00508 8.30051 R76 5.07510 -0.00045 0.00000 -0.00631 -0.00610 5.06899 R77 7.84918 -0.00130 0.00000 -0.06416 -0.06422 7.78496 R78 7.85603 0.00025 0.00000 -0.01450 -0.01454 7.84149 R79 5.33848 0.00184 0.00000 0.02065 0.02075 5.35923 R80 7.78196 0.00053 0.00000 -0.00779 -0.00775 7.77421 R81 5.24577 0.00205 0.00000 0.01705 0.01733 5.26311 R82 5.14389 -0.00412 0.00000 -0.05157 -0.05096 5.09293 R83 8.22209 0.00264 0.00000 0.08904 0.08869 8.31078 R84 5.17440 0.00275 0.00000 0.03744 0.03763 5.21203 R85 7.67257 -0.00103 0.00000 -0.05613 -0.05638 7.61619 R86 5.21489 -0.00526 0.00000 -0.06394 -0.06281 5.15209 R87 7.34873 -0.00299 0.00000 -0.08154 -0.08224 7.26649 R88 5.06138 0.00021 0.00000 0.00700 0.00733 5.06871 R89 7.65188 -0.00120 0.00000 -0.05778 -0.05790 7.59399 R90 5.09828 -0.00028 0.00000 -0.00641 -0.00621 5.09207 R91 7.74002 0.00051 0.00000 -0.02074 -0.02082 7.71921 R92 5.29072 0.00329 0.00000 0.04042 0.04038 5.33110 R93 7.70927 0.00036 0.00000 -0.03735 -0.03730 7.67197 R94 5.12257 -0.00374 0.00000 -0.04462 -0.04398 5.07859 R95 5.22084 0.00176 0.00000 0.02723 0.02752 5.24836 R96 5.31344 0.00054 0.00000 -0.00744 -0.00725 5.30619 R97 7.52882 -0.00175 0.00000 -0.08111 -0.08165 7.44718 R98 7.79149 -0.00013 0.00000 -0.03332 -0.03300 7.75849 R99 5.46461 -0.00349 0.00000 -0.05417 -0.05430 5.41031 R100 5.06795 0.00107 0.00000 0.01377 0.01441 5.08237 R101 8.62699 -0.00135 0.00000 -0.06516 -0.06585 8.56113 R102 8.55540 0.00101 0.00000 0.01649 0.01625 8.57164 R103 8.86429 0.00129 0.00000 0.05058 0.05032 8.91461 R104 5.03600 -0.00030 0.00000 -0.00926 -0.00878 5.02722 R105 5.21087 0.00031 0.00000 0.01238 0.01259 5.22345 R106 8.22513 -0.00118 0.00000 -0.04395 -0.04401 8.18112 R107 6.84956 -0.00391 0.00000 -0.12659 -0.12615 6.72342 R108 7.60196 -0.00295 0.00000 -0.10331 -0.10363 7.49834 R109 5.14522 -0.00309 0.00000 -0.05052 -0.04996 5.09525 R110 8.32179 -0.00213 0.00000 -0.05887 -0.05873 8.26306 R111 6.83519 -0.00282 0.00000 -0.10974 -0.10967 6.72552 R112 7.47190 0.00021 0.00000 -0.03781 -0.03763 7.43427 R113 5.04813 0.00367 0.00000 0.03282 0.03420 5.08232 R114 8.82344 0.00109 0.00000 0.03114 0.03020 8.85364 R115 8.97539 0.00085 0.00000 0.03242 0.03180 9.00719 R116 8.12951 -0.00095 0.00000 -0.02559 -0.02570 8.10381 R117 7.49635 -0.00033 0.00000 -0.01952 -0.01921 7.47714 R118 5.21093 0.00018 0.00000 0.00383 0.00406 5.21499 R119 4.92921 0.00146 0.00000 -0.02144 -0.02028 4.90893 R120 5.14149 0.00095 0.00000 0.01767 0.01729 5.15878 R121 5.16633 -0.00190 0.00000 -0.01993 -0.01956 5.14677 R122 8.42403 -0.00037 0.00000 0.00455 0.00412 8.42816 R123 6.19536 -0.00540 0.00000 -0.03310 -0.03299 6.16236 R124 8.06725 -0.00240 0.00000 -0.03653 -0.03659 8.03066 R125 5.01996 0.00045 0.00000 0.01521 0.01552 5.03548 R126 8.74390 0.00014 0.00000 0.05526 0.05487 8.79877 R127 5.31244 0.00329 0.00000 0.05384 0.05387 5.36631 R128 8.25953 -0.00171 0.00000 -0.05247 -0.05262 8.20691 R129 5.14871 0.00053 0.00000 0.01974 0.01971 5.16842 R130 8.49928 -0.00050 0.00000 -0.00077 -0.00096 8.49832 R131 5.13362 0.00132 0.00000 0.02836 0.02873 5.16235 R132 8.11618 -0.00152 0.00000 -0.04300 -0.04295 8.07323 R133 8.67786 -0.00135 0.00000 -0.01544 -0.01556 8.66231 R134 8.42104 0.00008 0.00000 0.00649 0.00625 8.42729 R135 8.55067 0.00035 0.00000 0.01401 0.01379 8.56446 R136 5.30491 -0.00468 0.00000 -0.06892 -0.06855 5.23636 R137 5.26576 -0.00098 0.00000 0.00320 0.00474 5.27050 R138 5.39103 -0.00308 0.00000 -0.02613 -0.02510 5.36594 R139 8.15543 -0.00099 0.00000 -0.03432 -0.03427 8.12116 R140 5.29506 -0.00116 0.00000 -0.01733 -0.01716 5.27791 R141 9.14932 0.00082 0.00000 0.04617 0.04559 9.19491 R142 8.16502 -0.00080 0.00000 -0.01311 -0.01325 8.15177 R143 5.14776 -0.00253 0.00000 -0.03022 -0.03013 5.11763 R144 5.34934 -0.00060 0.00000 -0.01198 -0.01203 5.33732 R145 7.15433 -0.00193 0.00000 -0.07781 -0.07779 7.07654 R146 5.10325 0.00018 0.00000 0.00202 0.00204 5.10528 R147 8.01088 -0.00077 0.00000 -0.03130 -0.03144 7.97944 R148 5.34741 -0.00428 0.00000 -0.06757 -0.06744 5.27997 R149 5.06598 0.00024 0.00000 0.01580 0.01673 5.08270 R150 4.96218 0.00003 0.00000 0.00446 0.00473 4.96691 R151 7.75405 -0.00034 0.00000 0.00366 0.00363 7.75769 R152 5.24829 -0.00183 0.00000 -0.03451 -0.03423 5.21406 R153 7.97166 -0.00055 0.00000 -0.02679 -0.02662 7.94504 R154 7.84959 -0.00068 0.00000 -0.03255 -0.03231 7.81728 R155 5.19718 -0.00071 0.00000 -0.01234 -0.01193 5.18525 R156 8.10625 -0.00073 0.00000 -0.00312 -0.00327 8.10298 R157 4.98533 -0.00081 0.00000 -0.01425 -0.01408 4.97126 R158 7.30005 -0.00187 0.00000 -0.07435 -0.07436 7.22569 R159 5.49326 -0.00150 0.00000 -0.02774 -0.02753 5.46573 R160 5.10552 0.00030 0.00000 -0.00244 -0.00230 5.10322 R161 8.76274 0.00055 0.00000 0.05003 0.04979 8.81253 R162 5.30570 0.00054 0.00000 0.02738 0.02729 5.33299 R163 7.19213 -0.00139 0.00000 -0.07185 -0.07217 7.11996 R164 5.15981 -0.00048 0.00000 -0.01488 -0.01466 5.14516 R165 8.11860 -0.00075 0.00000 -0.04033 -0.04072 8.07788 R166 5.00794 -0.00003 0.00000 0.01759 0.01843 5.02637 R167 7.00770 -0.00166 0.00000 -0.08264 -0.08302 6.92468 R168 5.07346 -0.00187 0.00000 -0.04878 -0.04865 5.02481 R169 5.10343 0.00046 0.00000 -0.00261 -0.00238 5.10105 R170 5.26998 0.00093 0.00000 -0.01334 -0.01316 5.25682 A1 1.82582 -0.00044 0.00000 -0.02715 -0.02672 1.79910 A2 2.14976 -0.00014 0.00000 -0.00298 -0.00304 2.14672 A3 1.73503 0.00035 0.00000 0.01173 0.01179 1.74682 A4 1.83392 0.00029 0.00000 0.01309 0.01315 1.84707 A5 1.60519 -0.00018 0.00000 -0.00255 -0.00249 1.60270 A6 1.11863 -0.00077 0.00000 -0.03442 -0.03385 1.08479 A7 2.37744 0.00029 0.00000 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0.01185 -2.90267 D1855 -2.62904 0.00022 0.00000 0.03072 0.03067 -2.59837 D1856 2.09236 -0.00035 0.00000 0.00558 0.00561 2.09797 D1857 0.50761 0.00003 0.00000 0.00284 0.00293 0.51053 D1858 1.44132 -0.00003 0.00000 -0.00646 -0.00637 1.43495 D1859 0.02356 0.00004 0.00000 0.00168 0.00174 0.02531 D1860 2.21394 -0.00036 0.00000 -0.00890 -0.00877 2.20517 D1861 -0.94131 0.00007 0.00000 0.00922 0.00925 -0.93206 D1862 -0.00759 0.00000 0.00000 -0.00009 -0.00005 -0.00764 D1863 -1.42535 0.00007 0.00000 0.00806 0.00806 -1.41728 D1864 0.76503 -0.00032 0.00000 -0.00252 -0.00245 0.76258 D1865 0.01018 0.00001 0.00000 0.00507 0.00515 0.01534 D1866 0.94390 -0.00005 0.00000 -0.00424 -0.00415 0.93976 D1867 -0.47386 0.00002 0.00000 0.00391 0.00397 -0.46989 D1868 1.71652 -0.00038 0.00000 -0.00667 -0.00655 1.70997 D1869 -1.70329 0.00029 0.00000 0.00831 0.00829 -1.69500 D1870 -0.76957 0.00022 0.00000 -0.00100 -0.00101 -0.77058 D1871 -2.18733 0.00029 0.00000 0.00714 0.00710 -2.18023 D1872 0.00305 -0.00010 0.00000 -0.00344 -0.00341 -0.00037 D1873 1.01848 0.00011 0.00000 0.00473 0.00471 1.02319 D1874 0.30551 0.00057 0.00000 0.02425 0.02431 0.32982 D1875 0.01378 0.00013 0.00000 0.00562 0.00570 0.01948 D1876 -1.73800 0.00041 0.00000 -0.00425 -0.00431 -1.74230 D1877 1.68230 -0.00010 0.00000 0.00197 0.00201 1.68431 D1878 0.96932 0.00036 0.00000 0.02149 0.02161 0.99094 D1879 0.67760 -0.00009 0.00000 0.00286 0.00300 0.68059 D1880 -1.07418 0.00019 0.00000 -0.00701 -0.00701 -1.08119 D1881 0.57216 0.00008 0.00000 0.00203 0.00208 0.57425 D1882 -0.14081 0.00054 0.00000 0.02155 0.02169 -0.11912 D1883 -0.43254 0.00009 0.00000 0.00292 0.00307 -0.42947 D1884 -2.18432 0.00037 0.00000 -0.00695 -0.00693 -2.19125 D1885 -0.92828 -0.00015 0.00000 -0.01583 -0.01586 -0.94414 D1886 -1.64125 0.00031 0.00000 0.00369 0.00374 -1.63751 D1887 -1.93298 -0.00013 0.00000 -0.01494 -0.01488 -1.94785 D1888 2.59843 0.00014 0.00000 -0.02481 -0.02488 2.57355 D1889 -0.66823 0.00013 0.00000 0.00017 0.00017 -0.66806 D1890 -1.38120 0.00059 0.00000 0.01969 0.01978 -1.36143 D1891 -1.67293 0.00015 0.00000 0.00105 0.00116 -1.67177 D1892 2.85848 0.00043 0.00000 -0.00881 -0.00884 2.84964 D1893 1.62561 -0.00002 0.00000 -0.00778 -0.00789 1.61772 D1894 0.01468 0.00017 0.00000 0.00503 0.00505 0.01973 D1895 0.61568 0.00039 0.00000 0.00968 0.00972 0.62541 D1896 -0.32098 0.00051 0.00000 0.01769 0.01774 -0.30324 D1897 0.96246 0.00007 0.00000 0.00151 0.00157 0.96402 D1898 -1.70994 0.00029 0.00000 0.00043 0.00041 -1.70954 D1899 -1.49651 0.00032 0.00000 0.00861 0.00863 -1.48788 D1900 -1.54227 0.00010 0.00000 0.00127 0.00129 -1.54098 D1901 -0.94127 0.00032 0.00000 0.00592 0.00597 -0.93530 D1902 -1.87793 0.00044 0.00000 0.01393 0.01398 -1.86394 D1903 -0.59449 0.00000 0.00000 -0.00225 -0.00219 -0.59668 D1904 3.01629 0.00022 0.00000 -0.00333 -0.00335 3.01294 D1905 -3.05346 0.00025 0.00000 0.00485 0.00488 -3.04859 D1906 -1.70447 0.00000 0.00000 -0.00411 -0.00414 -1.70861 D1907 -1.10347 0.00022 0.00000 0.00053 0.00054 -1.10293 D1908 -2.04013 0.00034 0.00000 0.00854 0.00855 -2.03157 D1909 -0.75669 -0.00010 0.00000 -0.00763 -0.00762 -0.76431 D1910 2.85409 0.00012 0.00000 -0.00872 -0.00878 2.84532 D1911 3.06752 0.00015 0.00000 -0.00054 -0.00055 3.06697 D1912 -0.46586 0.00002 0.00000 0.00117 0.00107 -0.46480 D1913 0.13514 0.00024 0.00000 0.00582 0.00575 0.14088 D1914 -0.80152 0.00036 0.00000 0.01383 0.01376 -0.78776 D1915 0.48191 -0.00008 0.00000 -0.00235 -0.00241 0.47950 D1916 -2.19049 0.00014 0.00000 -0.00343 -0.00357 -2.19406 D1917 -1.97706 0.00017 0.00000 0.00474 0.00465 -1.97240 D1918 0.49943 0.00021 0.00000 0.01273 0.01263 0.51207 D1919 1.10043 0.00043 0.00000 0.01738 0.01731 1.11775 D1920 0.16377 0.00055 0.00000 0.02538 0.02533 0.18910 D1921 1.44721 0.00011 0.00000 0.00921 0.00915 1.45636 D1922 -1.22519 0.00033 0.00000 0.00813 0.00800 -1.21720 D1923 -1.01176 0.00036 0.00000 0.01630 0.01622 -0.99554 D1924 -0.97080 -0.00018 0.00000 -0.00307 -0.00312 -0.97391 D1925 0.15565 -0.00045 0.00000 -0.01675 -0.01679 0.13886 D1926 -0.61305 -0.00003 0.00000 -0.00183 -0.00179 -0.61485 D1927 -0.02661 -0.00008 0.00000 -0.00324 -0.00328 -0.02989 D1928 1.48176 -0.00025 0.00000 -0.00689 -0.00696 1.47479 D1929 1.64478 0.00000 0.00000 -0.00551 -0.00551 1.63928 D1930 -0.41903 0.00018 0.00000 0.00639 0.00638 -0.41265 D1931 0.70742 -0.00009 0.00000 -0.00729 -0.00729 0.70013 D1932 -0.06129 0.00033 0.00000 0.00763 0.00771 -0.05358 D1933 0.52515 0.00028 0.00000 0.00622 0.00622 0.53137 D1934 2.03352 0.00011 0.00000 0.00257 0.00254 2.03606 D1935 2.19655 0.00036 0.00000 0.00396 0.00399 2.20054 D1936 -1.42834 -0.00048 0.00000 -0.01467 -0.01461 -1.44295 D1937 -0.30189 -0.00075 0.00000 -0.02836 -0.02828 -0.33018 D1938 -1.07060 -0.00033 0.00000 -0.01343 -0.01329 -1.08389 D1939 -0.48416 -0.00038 0.00000 -0.01485 -0.01477 -0.49893 D1940 1.02421 -0.00055 0.00000 -0.01850 -0.01846 1.00575 D1941 1.18724 -0.00030 0.00000 -0.01711 -0.01700 1.17024 D1942 0.60651 -0.00010 0.00000 0.00243 0.00235 0.60886 D1943 1.73296 -0.00037 0.00000 -0.01126 -0.01132 1.72164 D1944 0.96425 0.00005 0.00000 0.00366 0.00368 0.96793 D1945 1.55069 0.00001 0.00000 0.00225 0.00219 1.55288 D1946 3.05906 -0.00017 0.00000 -0.00140 -0.00149 3.05757 D1947 -3.06109 0.00009 0.00000 -0.00001 -0.00004 -3.06114 D1948 0.75227 -0.00024 0.00000 0.00197 0.00195 0.75422 D1949 1.87872 -0.00052 0.00000 -0.01171 -0.01172 1.86700 D1950 1.11001 -0.00010 0.00000 0.00321 0.00328 1.11329 D1951 1.69645 -0.00014 0.00000 0.00180 0.00179 1.69824 D1952 -3.07837 -0.00031 0.00000 -0.00185 -0.00189 -3.08026 D1953 -2.91534 -0.00006 0.00000 -0.00046 -0.00044 -2.91578 D1954 1.07275 -0.00004 0.00000 -0.00194 -0.00200 1.07075 D1955 1.66437 -0.00044 0.00000 -0.00824 -0.00832 1.65605 D1956 0.96178 0.00020 0.00000 -0.00088 -0.00085 0.96093 D1957 1.55340 -0.00020 0.00000 -0.00718 -0.00717 1.54623 D1958 -0.17089 -0.00007 0.00000 -0.00897 -0.00882 -0.17971 D1959 0.42073 -0.00048 0.00000 -0.01527 -0.01514 0.40559 D1960 -0.90798 -0.00033 0.00000 -0.01069 -0.01050 -0.91849 D1961 -0.31636 -0.00073 0.00000 -0.01700 -0.01683 -0.33319 D1962 -0.60199 0.00017 0.00000 -0.00092 -0.00086 -0.60285 D1963 -0.01037 -0.00023 0.00000 -0.00722 -0.00719 -0.01755 D1964 -1.49595 0.00045 0.00000 0.00745 0.00753 -1.48842 D1965 -0.90433 0.00005 0.00000 0.00114 0.00120 -0.90312 D1966 -1.21797 -0.00093 0.00000 -0.03130 -0.03135 -1.24932 D1967 -1.74010 -0.00046 0.00000 -0.01803 -0.01794 -1.75804 D1968 -0.74799 -0.00070 0.00000 -0.02218 -0.02210 -0.77010 D1969 0.48083 -0.00086 0.00000 -0.02117 -0.02114 0.45969 D1970 1.08481 -0.00071 0.00000 -0.01950 -0.01940 1.06541 D1971 -0.02185 -0.00075 0.00000 -0.02479 -0.02497 -0.04682 D1972 -0.54398 -0.00027 0.00000 -0.01153 -0.01156 -0.55554 D1973 0.44812 -0.00051 0.00000 -0.01567 -0.01572 0.43240 D1974 1.67695 -0.00068 0.00000 -0.01466 -0.01476 1.66219 D1975 2.28093 -0.00053 0.00000 -0.01299 -0.01302 2.26791 D1976 -1.12164 -0.00052 0.00000 -0.01960 -0.01967 -1.14131 D1977 -1.64377 -0.00005 0.00000 -0.00633 -0.00626 -1.65003 D1978 -0.65167 -0.00029 0.00000 -0.01047 -0.01042 -0.66209 D1979 0.57716 -0.00045 0.00000 -0.00946 -0.00946 0.56770 D1980 1.18113 -0.00031 0.00000 -0.00779 -0.00772 1.17342 D1981 0.74196 0.00007 0.00000 -0.00264 -0.00253 0.73943 D1982 0.21983 0.00055 0.00000 0.01062 0.01088 0.23071 D1983 1.21193 0.00031 0.00000 0.00648 0.00672 1.21865 D1984 2.44076 0.00014 0.00000 0.00749 0.00768 2.44844 D1985 3.04474 0.00029 0.00000 0.00916 0.00942 3.05416 D1986 0.44315 -0.00039 0.00000 -0.01304 -0.01319 0.42996 D1987 -0.07898 0.00008 0.00000 0.00023 0.00022 -0.07876 D1988 0.91312 -0.00016 0.00000 -0.00392 -0.00394 0.90918 D1989 2.14195 -0.00032 0.00000 -0.00291 -0.00298 2.13897 D1990 2.74593 -0.00018 0.00000 -0.00124 -0.00124 2.74469 D1991 -3.09120 0.00076 0.00000 0.02342 0.02383 -3.06737 D1992 -1.86293 0.00083 0.00000 0.02884 0.02902 -1.83391 D1993 3.10623 -0.00022 0.00000 -0.00107 -0.00102 3.10520 D1994 1.89214 -0.00096 0.00000 -0.01669 -0.01650 1.87564 D1995 -2.00095 0.00039 0.00000 0.01584 0.01642 -1.98453 D1996 0.67579 -0.00016 0.00000 0.00270 0.00265 0.67844 D1997 -2.97595 -0.00065 0.00000 -0.01173 -0.01173 -2.98768 D1998 2.58922 -0.00019 0.00000 -0.00496 -0.00497 2.58424 D1999 1.39597 0.00018 0.00000 0.01073 0.01069 1.40666 D2000 1.64366 -0.00030 0.00000 -0.00036 -0.00038 1.64328 D2001 -0.05006 -0.00016 0.00000 -0.00066 -0.00069 -0.05075 D2002 2.58139 -0.00065 0.00000 -0.01510 -0.01508 2.56631 D2003 1.86337 -0.00019 0.00000 -0.00832 -0.00832 1.85505 D2004 0.67013 0.00018 0.00000 0.00736 0.00735 0.67747 D2005 0.91781 -0.00030 0.00000 -0.00372 -0.00372 0.91409 D2006 -2.55031 -0.00010 0.00000 0.00156 0.00150 -2.54881 D2007 0.08114 -0.00059 0.00000 -0.01288 -0.01288 0.06825 D2008 -0.63689 -0.00013 0.00000 -0.00610 -0.00612 -0.64301 D2009 -1.83013 0.00024 0.00000 0.00958 0.00954 -1.82059 D2010 -1.58245 -0.00024 0.00000 -0.00150 -0.00152 -1.58397 D2011 -1.82706 -0.00002 0.00000 0.00817 0.00813 -1.81892 D2012 0.80439 -0.00051 0.00000 -0.00627 -0.00625 0.79814 D2013 0.08637 -0.00005 0.00000 0.00051 0.00051 0.08688 D2014 -1.10687 0.00032 0.00000 0.01619 0.01617 -1.09070 D2015 -0.85919 -0.00016 0.00000 0.00511 0.00511 -0.85408 D2016 -0.78284 -0.00061 0.00000 -0.00934 -0.00936 -0.79221 D2017 1.84860 -0.00110 0.00000 -0.02377 -0.02375 1.82486 D2018 1.13058 -0.00064 0.00000 -0.01700 -0.01699 1.11360 D2019 -0.06266 -0.00027 0.00000 -0.00131 -0.00133 -0.06398 D2020 0.18502 -0.00075 0.00000 -0.01240 -0.01239 0.17263 D2021 -1.02079 -0.00008 0.00000 0.00557 0.00553 -1.01526 D2022 1.61066 -0.00057 0.00000 -0.00886 -0.00885 1.60180 D2023 0.89263 -0.00011 0.00000 -0.00209 -0.00209 0.89054 D2024 -0.30061 0.00026 0.00000 0.01360 0.01357 -0.28704 D2025 -0.05293 -0.00022 0.00000 0.00251 0.00251 -0.05042 D2026 -0.66775 -0.00024 0.00000 -0.00888 -0.00897 -0.67672 D2027 0.30212 -0.00028 0.00000 -0.00720 -0.00730 0.29482 D2028 3.13149 -0.00018 0.00000 -0.00896 -0.00903 3.12247 D2029 -2.48023 0.00001 0.00000 0.00154 0.00145 -2.47878 D2030 -1.32483 -0.00048 0.00000 -0.01196 -0.01206 -1.33689 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D2773 0.05120 0.00015 0.00000 -0.00271 -0.00241 0.04878 D2774 0.64341 0.00025 0.00000 0.01200 0.01202 0.65543 D2775 -0.30942 0.00019 0.00000 0.01568 0.01577 -0.29365 D2776 -0.94696 0.00003 0.00000 0.00426 0.00429 -0.94266 D2777 0.63227 0.00038 0.00000 0.01120 0.01130 0.64358 D2778 -1.29365 -0.00044 0.00000 -0.00336 -0.00338 -1.29703 D2779 1.06558 0.00101 0.00000 0.02352 0.02371 1.08928 D2780 0.11275 0.00095 0.00000 0.02719 0.02746 0.14021 D2781 -0.52479 0.00079 0.00000 0.01577 0.01598 -0.50880 D2782 1.05444 0.00115 0.00000 0.02271 0.02300 1.07743 D2783 -0.87148 0.00033 0.00000 0.00815 0.00831 -0.86317 D2784 1.57599 0.00015 0.00000 0.00666 0.00662 1.58261 D2785 0.62316 0.00009 0.00000 0.01034 0.01037 0.63353 D2786 -0.01438 -0.00007 0.00000 -0.00108 -0.00110 -0.01548 D2787 1.56485 0.00028 0.00000 0.00585 0.00591 1.57075 D2788 -0.36107 -0.00054 0.00000 -0.00870 -0.00878 -0.36985 D2789 -1.06043 0.00005 0.00000 0.00080 0.00081 -1.05962 D2790 -2.01326 -0.00001 0.00000 0.00448 0.00457 -2.00870 D2791 -2.65080 -0.00017 0.00000 -0.00694 -0.00691 -2.65771 D2792 -1.07157 0.00018 0.00000 0.00000 0.00010 -1.07147 D2793 -2.99749 -0.00063 0.00000 -0.01456 -0.01458 -3.01208 D2794 -0.49586 0.00041 0.00000 0.01856 0.01857 -0.47729 D2795 -1.44869 0.00035 0.00000 0.02224 0.02233 -1.42636 D2796 -2.08623 0.00019 0.00000 0.01081 0.01085 -2.07538 D2797 -0.50700 0.00055 0.00000 0.01775 0.01786 -0.48914 D2798 -2.43292 -0.00027 0.00000 0.00319 0.00318 -2.42974 D2799 -1.54146 -0.00019 0.00000 -0.00554 -0.00553 -1.54700 D2800 -0.47779 -0.00045 0.00000 -0.01228 -0.01231 -0.49010 D2801 -1.51666 -0.00075 0.00000 -0.01352 -0.01355 -1.53021 D2802 0.48537 0.00045 0.00000 0.01277 0.01285 0.49822 D2803 0.08695 -0.00010 0.00000 -0.00025 -0.00025 0.08671 D2804 -1.07720 -0.00030 0.00000 -0.01815 -0.01832 -1.09552 D2805 -0.01352 -0.00055 0.00000 -0.02489 -0.02510 -0.03862 D2806 -1.05239 -0.00085 0.00000 -0.02613 -0.02634 -1.07873 D2807 0.94964 0.00034 0.00000 0.00016 0.00006 0.94969 D2808 0.55122 -0.00021 0.00000 -0.01286 -0.01304 0.53819 D2809 -0.71163 -0.00013 0.00000 -0.00987 -0.00988 -0.72151 D2810 0.35205 -0.00038 0.00000 -0.01661 -0.01666 0.33539 D2811 -0.68682 -0.00068 0.00000 -0.01784 -0.01790 -0.70471 D2812 1.31521 0.00051 0.00000 0.00844 0.00850 1.32371 D2813 0.91679 -0.00004 0.00000 -0.00458 -0.00459 0.91220 D2814 0.47356 -0.00035 0.00000 -0.01672 -0.01674 0.45682 D2815 1.53723 -0.00061 0.00000 -0.02346 -0.02352 1.51372 D2816 0.49837 -0.00091 0.00000 -0.02470 -0.02476 0.47361 D2817 2.50039 0.00029 0.00000 0.00159 0.00164 2.50203 D2818 2.10198 -0.00026 0.00000 -0.01143 -0.01145 2.09052 D2819 1.09509 -0.00049 0.00000 -0.01373 -0.01374 1.08135 D2820 2.15876 -0.00075 0.00000 -0.02047 -0.02051 2.13825 D2821 1.11990 -0.00105 0.00000 -0.02171 -0.02175 1.09815 D2822 3.12193 0.00014 0.00000 0.00458 0.00464 3.12657 D2823 2.72351 -0.00040 0.00000 -0.00844 -0.00845 2.71506 D2824 -0.03440 -0.00016 0.00000 -0.00760 -0.00758 -0.04198 D2825 0.83218 0.00035 0.00000 0.00424 0.00453 0.83672 D2826 -0.74091 -0.00088 0.00000 -0.02332 -0.02338 -0.76429 D2827 0.12567 -0.00038 0.00000 -0.01149 -0.01127 0.11440 D2828 -0.88480 0.00007 0.00000 0.00306 0.00312 -0.88168 D2829 -0.01822 0.00058 0.00000 0.01490 0.01524 -0.00298 D2830 1.82651 -0.00077 0.00000 -0.01439 -0.01473 1.81177 D2831 2.69309 -0.00026 0.00000 -0.00255 -0.00262 2.69047 D2832 0.94690 -0.00026 0.00000 -0.00975 -0.00977 0.93713 D2833 1.81348 0.00024 0.00000 0.00208 0.00235 1.81583 D2834 -0.28972 -0.00001 0.00000 0.00298 0.00292 -0.28680 D2835 -1.39618 -0.00005 0.00000 0.00158 0.00154 -1.39464 D2836 0.06733 0.00014 0.00000 0.00434 0.00431 0.07164 D2837 0.32303 0.00059 0.00000 0.01240 0.01251 0.33555 D2838 -1.65923 -0.00039 0.00000 -0.00937 -0.00946 -1.66869 D2839 0.93696 0.00009 0.00000 -0.00095 -0.00107 0.93589 D2840 0.39348 -0.00010 0.00000 0.00166 0.00164 0.39512 D2841 -0.71298 -0.00014 0.00000 0.00025 0.00027 -0.71271 D2842 0.75052 0.00005 0.00000 0.00301 0.00304 0.75356 D2843 1.00623 0.00049 0.00000 0.01107 0.01124 1.01747 D2844 -0.97603 -0.00048 0.00000 -0.01069 -0.01073 -0.98676 D2845 1.62015 -0.00001 0.00000 -0.00227 -0.00234 1.61781 D2846 -0.02781 0.00012 0.00000 0.00204 0.00199 -0.02582 D2847 2.87175 0.00011 0.00000 0.00574 0.00572 2.87747 D2848 2.31286 -0.00015 0.00000 -0.00867 -0.00871 2.30415 D2849 0.63430 0.00061 0.00000 0.00626 0.00629 0.64058 D2850 1.17671 0.00007 0.00000 -0.00194 -0.00190 1.17481 D2851 -1.21271 -0.00004 0.00000 0.00070 0.00069 -1.21202 D2852 1.68685 -0.00005 0.00000 0.00441 0.00442 1.69127 D2853 1.12796 -0.00031 0.00000 -0.01000 -0.01002 1.11794 D2854 -0.55060 0.00045 0.00000 0.00493 0.00498 -0.54562 D2855 -0.00819 -0.00009 0.00000 -0.00327 -0.00321 -0.01139 D2856 -2.31643 0.00006 0.00000 0.00569 0.00573 -2.31070 D2857 0.58313 0.00004 0.00000 0.00939 0.00945 0.59258 D2858 0.02424 -0.00021 0.00000 -0.00502 -0.00498 0.01926 D2859 -1.65433 0.00054 0.00000 0.00991 0.01002 -1.64430 D2860 -1.11191 0.00000 0.00000 0.00171 0.00183 -1.11008 D2861 -2.90614 0.00019 0.00000 0.00306 0.00302 -2.90312 D2862 -0.00659 0.00018 0.00000 0.00677 0.00675 0.00016 D2863 -0.56548 -0.00008 0.00000 -0.00764 -0.00768 -0.57316 D2864 -2.24404 0.00068 0.00000 0.00729 0.00732 -2.23672 D2865 -1.70162 0.00014 0.00000 -0.00091 -0.00087 -1.70250 D2866 -0.66088 -0.00012 0.00000 0.00330 0.00334 -0.65754 D2867 2.23868 -0.00013 0.00000 0.00701 0.00707 2.24575 D2868 1.67979 -0.00039 0.00000 -0.00740 -0.00736 1.67243 D2869 0.00123 0.00037 0.00000 0.00753 0.00764 0.00886 D2870 0.54365 -0.00017 0.00000 -0.00067 -0.00056 0.54309 D2871 1.83408 -0.00010 0.00000 -0.00552 -0.00539 1.82869 D2872 0.40976 -0.00019 0.00000 -0.00156 -0.00141 0.40835 D2873 -0.18966 -0.00021 0.00000 -0.00148 -0.00134 -0.19100 D2874 1.46834 -0.00013 0.00000 -0.00184 -0.00172 1.46661 D2875 0.86891 -0.00016 0.00000 -0.00176 -0.00165 0.86726 D2876 -0.05236 -0.00019 0.00000 -0.00382 -0.00374 -0.05610 D2877 -0.65178 -0.00022 0.00000 -0.00374 -0.00367 -0.65545 D2878 -0.28332 -0.00105 0.00000 -0.01925 -0.01912 -0.30244 D2879 -0.88274 -0.00107 0.00000 -0.01917 -0.01904 -0.90179 D2880 -0.96917 0.00021 0.00000 0.00830 0.00840 -0.96077 D2881 -1.56859 0.00018 0.00000 0.00838 0.00847 -1.56012 D2882 1.69070 0.00044 0.00000 0.01444 0.01471 1.70541 D2883 1.09128 0.00041 0.00000 0.01453 0.01478 1.10606 D2884 -1.70019 0.00089 0.00000 0.02393 0.02364 -1.67655 D2885 0.02708 0.00000 0.00000 0.00187 0.00191 0.02899 D2886 0.84260 0.00002 0.00000 0.00149 0.00149 0.84410 D2887 1.75131 -0.00001 0.00000 -0.00608 -0.00604 1.74527 D2888 0.66592 0.00040 0.00000 0.01174 0.01185 0.67777 D2889 2.51526 0.00012 0.00000 -0.00198 -0.00195 2.51331 D2890 -0.61901 -0.00060 0.00000 -0.01000 -0.00997 -0.62899 D2891 0.19650 -0.00057 0.00000 -0.01037 -0.01038 0.18612 D2892 1.10521 -0.00061 0.00000 -0.01794 -0.01792 1.08730 D2893 0.01983 -0.00019 0.00000 -0.00013 -0.00003 0.01980 D2894 1.86916 -0.00048 0.00000 -0.01385 -0.01383 1.85534 D2895 -1.82792 0.00012 0.00000 0.00763 0.00764 -1.82028 D2896 -1.01240 0.00014 0.00000 0.00725 0.00723 -1.00517 D2897 -0.10369 0.00011 0.00000 -0.00031 -0.00030 -0.10400 D2898 -1.18908 0.00052 0.00000 0.01750 0.01758 -1.17150 D2899 0.66026 0.00024 0.00000 0.00378 0.00379 0.66405 D2900 -0.91163 0.00011 0.00000 0.00597 0.00593 -0.90569 D2901 -0.09611 0.00013 0.00000 0.00559 0.00552 -0.09059 D2902 0.81260 0.00009 0.00000 -0.00198 -0.00201 0.81059 D2903 -0.27279 0.00051 0.00000 0.01584 0.01588 -0.25691 D2904 1.57655 0.00022 0.00000 0.00212 0.00208 1.57863 D2905 -2.54684 0.00014 0.00000 0.00440 0.00441 -2.54243 D2906 -1.73132 0.00016 0.00000 0.00402 0.00400 -1.72733 D2907 -0.82261 0.00013 0.00000 -0.00354 -0.00354 -0.82615 D2908 -1.90800 0.00055 0.00000 0.01427 0.01435 -1.89365 D2909 -0.05866 0.00026 0.00000 0.00055 0.00055 -0.05811 D2910 -0.36695 0.00025 0.00000 0.01175 0.01168 -0.35527 D2911 -1.47345 0.00011 0.00000 0.00460 0.00453 -1.46891 D2912 0.88710 0.00007 0.00000 0.00206 0.00195 0.88905 D2913 0.29186 0.00049 0.00000 0.01656 0.01642 0.30828 D2914 0.03248 0.00014 0.00000 0.00694 0.00687 0.03934 D2915 -1.68383 -0.00026 0.00000 -0.00683 -0.00700 -1.69083 D2916 0.28730 0.00019 0.00000 0.00823 0.00824 0.29554 D2917 -0.81919 0.00005 0.00000 0.00108 0.00109 -0.81810 D2918 1.54136 0.00002 0.00000 -0.00146 -0.00149 1.53987 D2919 0.94612 0.00043 0.00000 0.01304 0.01297 0.95909 D2920 0.68674 0.00008 0.00000 0.00342 0.00342 0.69016 D2921 -1.02957 -0.00032 0.00000 -0.01035 -0.01045 -1.04002 D2922 1.57343 -0.00040 0.00000 -0.00661 -0.00670 1.56674 Item Value Threshold Converged? Maximum Force 0.007057 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.252980 0.001800 NO RMS Displacement 0.008257 0.001200 NO Predicted change in Energy=-2.112602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.583117 3.585281 -2.072595 2 34 0 -1.826624 3.925259 -2.480792 3 48 0 -1.639732 4.991137 0.010386 4 48 0 -1.408392 1.206986 -2.228327 5 34 0 -5.153797 5.428752 -0.140245 6 34 0 -5.817095 1.233390 -2.359124 7 48 0 -4.710648 3.652514 1.853548 8 48 0 -4.995138 -0.044763 0.013575 9 34 0 -2.057049 3.991423 2.497555 10 34 0 -2.216328 -0.019393 0.050824 11 48 0 -1.433914 1.313294 2.302208 12 34 0 -5.983825 1.288147 2.255962 13 48 0 -4.686364 -0.130181 4.119197 14 34 0 -5.903963 -2.697751 0.014804 15 34 0 -1.989819 0.113697 4.716381 16 48 0 -1.403206 -2.623659 0.120105 17 48 0 -1.257539 -2.436508 4.263223 18 34 0 -1.989338 -4.135317 2.320605 19 34 0 -5.463472 -2.690536 4.720968 20 48 0 -4.700330 -3.499383 2.266025 21 48 0 -4.580045 -3.589297 -2.129285 22 34 0 -1.890207 -4.198739 -2.109673 23 48 0 -1.244201 -2.596576 -4.161548 24 34 0 -5.299835 -2.846965 -4.651967 25 48 0 -4.552581 -0.315514 -4.146120 26 34 0 -1.843581 -0.021800 -4.683253 27 48 0 1.645395 3.905643 -2.330797 28 34 0 4.427221 4.129132 -2.640454 29 48 0 4.716726 5.168023 -0.208576 30 48 0 4.914181 1.421769 -2.369384 31 34 0 1.176749 5.320887 0.113440 32 34 0 1.360357 1.231366 -2.346869 33 48 0 1.822448 3.908933 2.196098 34 48 0 2.092243 0.038248 -0.003109 35 34 0 5.044168 4.388807 2.351813 36 34 0 4.930409 0.132195 -0.009327 37 48 0 5.417096 1.643906 2.283389 38 34 0 1.377035 1.284867 2.323841 39 48 0 2.182324 -0.126847 4.490075 40 34 0 1.393547 -2.601682 0.069715 41 34 0 4.968701 0.291519 4.685585 42 48 0 5.397459 -2.668391 0.029699 43 48 0 5.237236 -2.259253 4.111308 44 34 0 5.035597 -4.170928 2.315397 45 34 0 1.506594 -2.720325 4.830514 46 48 0 2.167174 -3.828218 2.457971 47 48 0 2.119322 -3.839590 -2.205161 48 34 0 4.921475 -4.174366 -2.214085 49 48 0 4.971671 -2.441027 -4.230957 50 34 0 1.512377 -2.891172 -4.684115 51 48 0 2.048995 -0.250428 -4.525816 52 34 0 4.787200 0.146809 -4.813569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058493 0.0044153 0.0043935 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8818.5452995697 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31339 LenP2D= 64466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 4 forward-backward iterations DSYEVD returned Info= 115428 IAlg= 4 N= 676 NDim= 676 NE2= 306692 trying DSYEV. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.80389606 A.U. after 23 cycles Convg = 0.5060D-08 -V/T = 2.3054 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31339 LenP2D= 64466. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.011100204 0.000314232 -0.005347010 2 34 -0.002587560 -0.001347820 0.011210544 3 48 0.000376562 0.004215987 -0.012354198 4 48 -0.006443841 -0.006670508 -0.009800051 5 34 -0.005301488 0.003474771 0.011552508 6 34 0.000541221 -0.001985287 0.002663912 7 48 -0.005509045 -0.003048531 -0.005868504 8 48 -0.000684754 -0.000087326 -0.014366725 9 34 0.000089972 0.002227854 0.008416967 10 34 -0.000201505 0.000636399 0.006315002 11 48 0.009697579 -0.000560892 -0.008533153 12 34 0.002241732 -0.004293846 0.003535508 13 48 -0.005360189 0.011745408 -0.004398441 14 34 -0.000093054 0.000711063 0.002143599 15 34 -0.000144962 0.000133092 0.005875081 16 48 -0.006287648 0.006695002 -0.008622998 17 48 -0.000779400 -0.004190316 -0.008393730 18 34 0.000294227 0.001199627 0.007106080 19 34 -0.001335876 -0.006237140 0.006148101 20 48 0.009782605 -0.000006549 -0.003593603 21 48 -0.006355969 -0.009927609 -0.005573840 22 34 0.000378396 0.000734901 0.007839765 23 48 0.004451086 -0.000652490 -0.009808888 24 34 0.004815792 0.001634161 0.007280946 25 48 -0.005086258 0.007957654 -0.004720983 26 34 0.001341358 -0.000247084 0.006948228 27 48 0.015330888 -0.001219666 -0.006650457 28 34 -0.000523401 -0.001595285 0.002775425 29 48 0.000840973 0.011504842 -0.008097644 30 48 -0.004368234 -0.011034623 -0.004180133 31 34 -0.007905772 -0.013352891 0.010467816 32 34 -0.002560669 0.005060449 0.009745152 33 48 0.000471164 -0.002169934 0.007535179 34 48 0.000905918 0.000595420 -0.000637795 35 34 -0.007733697 0.003174330 -0.008421795 36 34 0.000552595 0.009358344 0.008868498 37 48 0.007191989 -0.004873304 -0.007116097 38 34 0.001440098 0.002996445 0.005436439 39 48 -0.003514933 0.002390791 0.000063894 40 34 0.003426166 0.007569707 0.008610313 41 34 -0.000551163 -0.000678188 0.001320106 42 48 -0.001349961 0.001004755 -0.006926777 43 48 -0.001312140 -0.002385802 -0.003576239 44 34 0.000636198 -0.002802279 -0.001528303 45 34 0.000038224 0.001080154 0.005053892 46 48 0.001788099 -0.006320096 0.000764285 47 48 -0.003356880 -0.005661282 -0.001195111 48 34 0.000268390 -0.001242684 0.002147210 49 48 0.004712044 0.000167791 -0.006038938 50 34 -0.001996091 0.001666144 0.008338865 51 48 -0.000277360 0.002762352 -0.004790767 52 34 -0.001091630 0.001579756 0.002378864 ------------------------------------------------------------------- Cartesian Forces: Max 0.015330888 RMS 0.005621644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005006708 RMS 0.000456462 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -2.22D-02 DEPred=-2.11D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 8.88D-01 DXNew= 5.0454D+00 2.6628D+00 Trust test= 1.05D+00 RLast= 8.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00276 0.00364 0.00642 0.01065 0.01476 Eigenvalues --- 0.01501 0.01629 0.01698 0.01721 0.01836 Eigenvalues --- 0.01856 0.01879 0.01906 0.01972 0.02022 Eigenvalues --- 0.02072 0.02124 0.02143 0.02182 0.02207 Eigenvalues --- 0.02260 0.02281 0.02319 0.02348 0.02375 Eigenvalues --- 0.02415 0.02479 0.02539 0.02608 0.02646 Eigenvalues --- 0.02678 0.02730 0.02790 0.02833 0.02860 Eigenvalues --- 0.02932 0.02969 0.03034 0.03084 0.03102 Eigenvalues --- 0.03156 0.03215 0.03273 0.03305 0.03468 Eigenvalues --- 0.03527 0.03613 0.03657 0.03697 0.03835 Eigenvalues --- 0.03866 0.03968 0.04023 0.04050 0.04071 Eigenvalues --- 0.04199 0.04272 0.04421 0.04487 0.04596 Eigenvalues --- 0.04741 0.04920 0.05166 0.05263 0.05394 Eigenvalues --- 0.05463 0.05725 0.05818 0.05971 0.06046 Eigenvalues --- 0.06256 0.06361 0.06541 0.06653 0.06952 Eigenvalues --- 0.07410 0.07663 0.09387 0.10506 0.12375 Eigenvalues --- 0.12679 0.13451 0.13760 0.14258 0.14365 Eigenvalues --- 0.14869 0.15538 0.15717 0.15974 0.16367 Eigenvalues --- 0.16642 0.16943 0.17150 0.17211 0.17429 Eigenvalues --- 0.17533 0.17776 0.18051 0.18270 0.18345 Eigenvalues --- 0.18559 0.18692 0.19132 0.19290 0.19564 Eigenvalues --- 0.19592 0.19850 0.20283 0.20535 0.20804 Eigenvalues --- 0.21291 0.21368 0.21611 0.21711 0.22201 Eigenvalues --- 0.22304 0.22537 0.22787 0.23196 0.23372 Eigenvalues --- 0.23644 0.23736 0.24064 0.24312 0.24707 Eigenvalues --- 0.24994 0.25381 0.25477 0.25980 0.26423 Eigenvalues --- 0.26811 0.27157 0.27334 0.27862 0.27925 Eigenvalues --- 0.28332 0.28486 0.28863 0.29197 0.29444 Eigenvalues --- 0.29647 0.30009 0.30120 0.30610 0.30988 Eigenvalues --- 0.31187 0.31895 0.34217 0.37493 0.58995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.00454133D-03. Matrix for removal 1 Erem= -1491.70462723907 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.27498365D-02 EMin= 2.76452388D-03 Iteration 1 RMS(Cart)= 0.00849989 RMS(Int)= 0.00028588 Iteration 2 RMS(Cart)= 0.00010251 RMS(Int)= 0.00018785 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00018785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.30487 0.00167 0.00000 0.02321 0.02320 5.32807 R2 7.31369 -0.00199 0.00000 -0.09007 -0.09081 7.22289 R3 7.50186 -0.00018 0.00000 -0.03701 -0.03716 7.46470 R4 5.16073 -0.00501 0.00000 -0.09323 -0.09045 5.07028 R5 5.04815 -0.00014 0.00000 0.01416 0.01429 5.06244 R6 7.42434 -0.00259 0.00000 -0.08269 -0.08436 7.33997 R7 7.95013 -0.00031 0.00000 0.00114 0.00061 7.95074 R8 8.34836 0.00172 0.00000 0.07625 0.07611 8.42448 R9 5.13261 0.00018 0.00000 0.00371 0.00397 5.13658 R10 5.21909 -0.00027 0.00000 -0.00534 -0.00487 5.21422 R11 6.56739 -0.00276 0.00000 -0.12224 -0.12199 6.44540 R12 8.32019 0.00011 0.00000 0.00330 0.00277 8.32297 R13 7.22550 -0.00173 0.00000 -0.08542 -0.08587 7.13963 R14 5.12656 0.00089 0.00000 0.01278 0.01319 5.13975 R15 8.19831 0.00055 0.00000 0.00416 0.00352 8.20183 R16 7.89433 -0.00060 0.00000 -0.04595 -0.04613 7.84820 R17 5.36227 0.00227 0.00000 0.03960 0.03963 5.40190 R18 8.00298 0.00071 0.00000 -0.04170 -0.04203 7.96096 R19 8.33576 0.00061 0.00000 0.01456 0.01434 8.35010 R20 5.12367 -0.00007 0.00000 0.01166 0.01172 5.13539 R21 8.56396 0.00084 0.00000 0.03973 0.03921 8.60317 R22 8.49095 0.00073 0.00000 0.03821 0.03794 8.52889 R23 8.06880 -0.00015 0.00000 -0.00143 -0.00163 8.06717 R24 7.53095 0.00033 0.00000 -0.00309 -0.00279 7.52816 R25 5.25261 -0.00136 0.00000 -0.02787 -0.02759 5.22502 R26 7.70370 -0.00006 0.00000 -0.01850 -0.01853 7.68518 R27 5.23717 0.00195 0.00000 0.03811 0.03806 5.27523 R28 8.14382 0.00065 0.00000 0.00803 0.00777 8.15159 R29 8.31394 -0.00057 0.00000 -0.03237 -0.03248 8.28146 R30 5.11506 -0.00227 0.00000 -0.04724 -0.04465 5.07040 R31 5.32453 -0.00049 0.00000 -0.00169 -0.00192 5.32261 R32 5.06766 0.00053 0.00000 0.01851 0.01870 5.08636 R33 7.82271 -0.00109 0.00000 -0.01516 -0.01562 7.80709 R34 5.19973 0.00175 0.00000 0.02567 0.02557 5.22531 R35 7.65519 -0.00094 0.00000 -0.05842 -0.05846 7.59674 R36 5.13127 -0.00134 0.00000 -0.02308 -0.02306 5.10821 R37 8.33250 0.00131 0.00000 0.05958 0.05946 8.39195 R38 5.25188 0.00262 0.00000 0.05712 0.05702 5.30890 R39 8.40120 0.00090 0.00000 0.02137 0.02114 8.42235 R40 5.27178 -0.00029 0.00000 0.00048 0.00047 5.27225 R41 7.78209 0.00019 0.00000 0.01106 0.01057 7.79265 R42 5.29943 -0.00071 0.00000 0.00079 0.00081 5.30025 R43 8.35849 0.00100 0.00000 0.02313 0.02287 8.38136 R44 7.81324 -0.00035 0.00000 0.00364 0.00338 7.81663 R45 7.86632 -0.00006 0.00000 0.00879 0.00848 7.87480 R46 7.92159 -0.00028 0.00000 0.00726 0.00677 7.92836 R47 5.20922 -0.00186 0.00000 -0.03668 -0.03624 5.17297 R48 5.16035 -0.00004 0.00000 0.01111 0.01125 5.17160 R49 5.15731 -0.00024 0.00000 0.00229 0.00244 5.15975 R50 7.55028 0.00070 0.00000 0.00134 0.00167 7.55194 R51 5.20148 -0.00055 0.00000 -0.00769 -0.00741 5.19408 R52 8.50631 0.00090 0.00000 0.04858 0.04845 8.55476 R53 8.00354 -0.00028 0.00000 -0.00098 -0.00100 8.00254 R54 7.87191 -0.00021 0.00000 -0.02455 -0.02478 7.84712 R55 8.31780 0.00046 0.00000 0.01286 0.01264 8.33044 R56 5.31235 0.00150 0.00000 0.02969 0.02965 5.34200 R57 8.43799 -0.00088 0.00000 -0.02811 -0.02821 8.40979 R58 5.05893 0.00106 0.00000 0.02960 0.03000 5.08893 R59 5.23950 0.00174 0.00000 0.03811 0.03839 5.27790 R60 7.81367 -0.00129 0.00000 -0.05885 -0.05899 7.75469 R61 5.18262 -0.00472 0.00000 -0.09058 -0.08998 5.09264 R62 7.26647 -0.00263 0.00000 -0.08119 -0.08185 7.18462 R63 5.05633 0.00052 0.00000 0.01613 0.01618 5.07252 R64 5.05117 0.00058 0.00000 0.02354 0.02374 5.07491 R65 5.08653 -0.00069 0.00000 -0.01268 -0.01233 5.07421 R66 7.84218 0.00014 0.00000 0.01066 0.01066 7.85284 R67 5.16516 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0.12362 D1926 -0.61485 0.00001 0.00000 -0.00016 -0.00012 -0.61497 D1927 -0.02989 -0.00008 0.00000 -0.00292 -0.00296 -0.03285 D1928 1.47479 -0.00029 0.00000 -0.00885 -0.00891 1.46589 D1929 1.63928 -0.00002 0.00000 -0.00586 -0.00587 1.63340 D1930 -0.41265 0.00013 0.00000 0.00523 0.00523 -0.40741 D1931 0.70013 -0.00010 0.00000 -0.00645 -0.00646 0.69367 D1932 -0.05358 0.00031 0.00000 0.00858 0.00866 -0.04492 D1933 0.53137 0.00022 0.00000 0.00582 0.00583 0.53720 D1934 2.03606 0.00001 0.00000 -0.00010 -0.00012 2.03594 D1935 2.20054 0.00028 0.00000 0.00289 0.00292 2.20346 D1936 -1.44295 -0.00038 0.00000 -0.01270 -0.01262 -1.45558 D1937 -0.33018 -0.00062 0.00000 -0.02438 -0.02432 -0.35450 D1938 -1.08389 -0.00021 0.00000 -0.00935 -0.00920 -1.09308 D1939 -0.49893 -0.00029 0.00000 -0.01211 -0.01203 -0.51096 D1940 1.00575 -0.00051 0.00000 -0.01803 -0.01798 0.98778 D1941 1.17024 -0.00023 0.00000 -0.01505 -0.01494 1.15529 D1942 0.60886 -0.00006 0.00000 0.00100 0.00092 0.60978 D1943 1.72164 -0.00029 0.00000 -0.01068 -0.01077 1.71087 D1944 0.96793 0.00012 0.00000 0.00435 0.00435 0.97228 D1945 1.55288 0.00003 0.00000 0.00159 0.00152 1.55440 D1946 3.05757 -0.00018 0.00000 -0.00434 -0.00443 3.05314 D1947 -3.06114 0.00009 0.00000 -0.00135 -0.00139 -3.06253 D1948 0.75422 -0.00019 0.00000 -0.00132 -0.00135 0.75287 D1949 1.86700 -0.00043 0.00000 -0.01300 -0.01304 1.85395 D1950 1.11329 -0.00002 0.00000 0.00203 0.00208 1.11537 D1951 1.69824 -0.00010 0.00000 -0.00073 -0.00075 1.69749 D1952 -3.08026 -0.00032 0.00000 -0.00665 -0.00670 -3.08696 D1953 -2.91578 -0.00004 0.00000 -0.00366 -0.00367 -2.91944 D1954 1.07075 -0.00019 0.00000 -0.00454 -0.00470 1.06606 D1955 1.65605 -0.00042 0.00000 -0.01151 -0.01169 1.64436 D1956 0.96093 0.00006 0.00000 0.00164 0.00166 0.96259 D1957 1.54623 -0.00016 0.00000 -0.00532 -0.00533 1.54090 D1958 -0.17971 -0.00024 0.00000 -0.01009 -0.00989 -0.18960 D1959 0.40559 -0.00047 0.00000 -0.01705 -0.01688 0.38871 D1960 -0.91849 -0.00042 0.00000 -0.01111 -0.01087 -0.92936 D1961 -0.33319 -0.00064 0.00000 -0.01807 -0.01786 -0.35105 D1962 -0.60285 0.00002 0.00000 0.00016 0.00022 -0.60263 D1963 -0.01755 -0.00021 0.00000 -0.00681 -0.00677 -0.02432 D1964 -1.48842 0.00028 0.00000 0.00986 0.00993 -1.47849 D1965 -0.90312 0.00005 0.00000 0.00289 0.00294 -0.90018 D1966 -1.24932 -0.00081 0.00000 -0.03144 -0.03146 -1.28078 D1967 -1.75804 -0.00040 0.00000 -0.01753 -0.01743 -1.77547 D1968 -0.77010 -0.00063 0.00000 -0.02237 -0.02229 -0.79239 D1969 0.45969 -0.00085 0.00000 -0.02389 -0.02384 0.43586 D1970 1.06541 -0.00054 0.00000 -0.02013 -0.02001 1.04540 D1971 -0.04682 -0.00059 0.00000 -0.02440 -0.02461 -0.07143 D1972 -0.55554 -0.00018 0.00000 -0.01049 -0.01057 -0.56611 D1973 0.43240 -0.00041 0.00000 -0.01533 -0.01544 0.41696 D1974 1.66219 -0.00064 0.00000 -0.01685 -0.01698 1.64521 D1975 2.26791 -0.00032 0.00000 -0.01309 -0.01315 2.25476 D1976 -1.14131 -0.00042 0.00000 -0.01938 -0.01943 -1.16074 D1977 -1.65003 0.00000 0.00000 -0.00546 -0.00539 -1.65543 D1978 -0.66209 -0.00023 0.00000 -0.01030 -0.01026 -0.67235 D1979 0.56770 -0.00046 0.00000 -0.01182 -0.01181 0.55590 D1980 1.17342 -0.00014 0.00000 -0.00807 -0.00797 1.16544 D1981 0.73943 0.00023 0.00000 0.00053 0.00079 0.74022 D1982 0.23071 0.00064 0.00000 0.01445 0.01482 0.24553 D1983 1.21865 0.00041 0.00000 0.00960 0.00996 1.22861 D1984 2.44844 0.00018 0.00000 0.00808 0.00841 2.45686 D1985 3.05416 0.00050 0.00000 0.01184 0.01224 3.06640 D1986 0.42996 -0.00032 0.00000 -0.01382 -0.01395 0.41601 D1987 -0.07876 0.00009 0.00000 0.00009 0.00009 -0.07868 D1988 0.90918 -0.00014 0.00000 -0.00475 -0.00478 0.90440 D1989 2.13897 -0.00036 0.00000 -0.00627 -0.00633 2.13265 D1990 2.74469 -0.00004 0.00000 -0.00252 -0.00250 2.74219 D1991 -3.06737 0.00083 0.00000 0.02755 0.02820 -3.03917 D1992 -1.83391 0.00093 0.00000 0.03213 0.03231 -1.80160 D1993 3.10520 -0.00015 0.00000 -0.00137 -0.00132 3.10388 D1994 1.87564 -0.00084 0.00000 -0.02140 -0.02119 1.85445 D1995 -1.98453 0.00055 0.00000 0.02119 0.02194 -1.96259 D1996 0.67844 -0.00015 0.00000 0.00087 0.00080 0.67924 D1997 -2.98768 -0.00055 0.00000 -0.01413 -0.01420 -3.00188 D1998 2.58424 -0.00022 0.00000 -0.00617 -0.00621 2.57803 D1999 1.40666 0.00018 0.00000 0.01085 0.01077 1.41744 D2000 1.64328 -0.00028 0.00000 -0.00287 -0.00291 1.64037 D2001 -0.05075 -0.00017 0.00000 -0.00277 -0.00282 -0.05357 D2002 2.56631 -0.00056 0.00000 -0.01777 -0.01781 2.54850 D2003 1.85505 -0.00024 0.00000 -0.00982 -0.00982 1.84523 D2004 0.67747 0.00016 0.00000 0.00720 0.00716 0.68464 D2005 0.91409 -0.00030 0.00000 -0.00652 -0.00652 0.90757 D2006 -2.54881 0.00000 0.00000 0.00291 0.00287 -2.54594 D2007 0.06825 -0.00040 0.00000 -0.01209 -0.01213 0.05613 D2008 -0.64301 -0.00007 0.00000 -0.00413 -0.00414 -0.64715 D2009 -1.82059 0.00033 0.00000 0.01289 0.01285 -1.80774 D2010 -1.58397 -0.00013 0.00000 -0.00083 -0.00083 -1.58480 D2011 -1.81892 0.00001 0.00000 0.00775 0.00772 -1.81121 D2012 0.79814 -0.00039 0.00000 -0.00725 -0.00728 0.79086 D2013 0.08688 -0.00007 0.00000 0.00071 0.00071 0.08759 D2014 -1.09070 0.00034 0.00000 0.01773 0.01770 -1.07301 D2015 -0.85408 -0.00012 0.00000 0.00401 0.00402 -0.85007 D2016 -0.79221 -0.00058 0.00000 -0.01355 -0.01354 -0.80574 D2017 1.82486 -0.00098 0.00000 -0.02855 -0.02853 1.79632 D2018 1.11360 -0.00066 0.00000 -0.02059 -0.02055 1.09305 D2019 -0.06398 -0.00025 0.00000 -0.00357 -0.00356 -0.06754 D2020 0.17263 -0.00071 0.00000 -0.01729 -0.01724 0.15539 D2021 -1.01526 -0.00006 0.00000 0.00407 0.00403 -1.01123 D2022 1.60180 -0.00045 0.00000 -0.01093 -0.01096 1.59084 D2023 0.89054 -0.00013 0.00000 -0.00297 -0.00297 0.88757 D2024 -0.28704 0.00027 0.00000 0.01405 0.01401 -0.27303 D2025 -0.05042 -0.00019 0.00000 0.00033 0.00033 -0.05009 D2026 -0.67672 -0.00027 0.00000 -0.01060 -0.01071 -0.68742 D2027 0.29482 -0.00027 0.00000 -0.00843 -0.00855 0.28627 D2028 3.12247 -0.00020 0.00000 -0.00977 -0.00985 3.11262 D2029 -2.47878 0.00000 0.00000 0.00049 0.00038 -2.47840 D2030 -1.33689 -0.00048 0.00000 -0.01495 -0.01506 -1.35195 D2031 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-0.32616 D2879 -0.90179 -0.00089 0.00000 -0.02467 -0.02456 -0.92635 D2880 -0.96077 0.00009 0.00000 0.00662 0.00666 -0.95411 D2881 -1.56012 0.00010 0.00000 0.00583 0.00582 -1.55430 D2882 1.70541 0.00036 0.00000 0.01203 0.01231 1.71772 D2883 1.10606 0.00037 0.00000 0.01124 0.01147 1.11753 D2884 -1.67655 0.00081 0.00000 0.02325 0.02303 -1.65352 D2885 0.02899 0.00003 0.00000 0.00139 0.00143 0.03041 D2886 0.84410 0.00001 0.00000 -0.00101 -0.00100 0.84310 D2887 1.74527 -0.00003 0.00000 -0.00679 -0.00676 1.73851 D2888 0.67777 0.00043 0.00000 0.01306 0.01317 0.69094 D2889 2.51331 0.00005 0.00000 -0.00261 -0.00258 2.51073 D2890 -0.62899 -0.00050 0.00000 -0.01278 -0.01275 -0.64174 D2891 0.18612 -0.00052 0.00000 -0.01518 -0.01517 0.17095 D2892 1.08730 -0.00056 0.00000 -0.02096 -0.02093 1.06636 D2893 0.01980 -0.00010 0.00000 -0.00111 -0.00100 0.01879 D2894 1.85534 -0.00047 0.00000 -0.01678 -0.01676 1.83858 D2895 -1.82028 0.00014 0.00000 0.00811 0.00812 -1.81216 D2896 -1.00517 0.00012 0.00000 0.00571 0.00570 -0.99948 D2897 -0.10400 0.00008 0.00000 -0.00007 -0.00006 -0.10406 D2898 -1.17150 0.00054 0.00000 0.01978 0.01986 -1.15163 D2899 0.66405 0.00017 0.00000 0.00412 0.00411 0.66816 D2900 -0.90569 0.00012 0.00000 0.00564 0.00562 -0.90008 D2901 -0.09059 0.00011 0.00000 0.00324 0.00320 -0.08739 D2902 0.81059 0.00006 0.00000 -0.00254 -0.00256 0.80802 D2903 -0.25691 0.00052 0.00000 0.01731 0.01736 -0.23955 D2904 1.57863 0.00015 0.00000 0.00164 0.00161 1.58024 D2905 -2.54243 0.00013 0.00000 0.00666 0.00667 -2.53577 D2906 -1.72733 0.00011 0.00000 0.00426 0.00424 -1.72308 D2907 -0.82615 0.00007 0.00000 -0.00151 -0.00152 -0.82767 D2908 -1.89365 0.00053 0.00000 0.01833 0.01841 -1.87524 D2909 -0.05811 0.00016 0.00000 0.00267 0.00266 -0.05545 D2910 -0.35527 0.00017 0.00000 0.01276 0.01270 -0.34258 D2911 -1.46891 0.00007 0.00000 0.00457 0.00452 -1.46439 D2912 0.88905 -0.00005 0.00000 0.00053 0.00047 0.88952 D2913 0.30828 0.00038 0.00000 0.01719 0.01708 0.32536 D2914 0.03934 0.00008 0.00000 0.00650 0.00645 0.04580 D2915 -1.69083 -0.00031 0.00000 -0.00650 -0.00669 -1.69752 D2916 0.29554 0.00017 0.00000 0.01117 0.01120 0.30675 D2917 -0.81810 0.00007 0.00000 0.00298 0.00303 -0.81507 D2918 1.53987 -0.00005 0.00000 -0.00105 -0.00103 1.53884 D2919 0.95909 0.00038 0.00000 0.01561 0.01559 0.97468 D2920 0.69016 0.00008 0.00000 0.00492 0.00496 0.69512 D2921 -1.04002 -0.00031 0.00000 -0.00808 -0.00818 -1.04820 D2922 1.56674 -0.00043 0.00000 -0.00773 -0.00782 1.55892 Item Value Threshold Converged? Maximum Force 0.005007 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.243120 0.001800 NO RMS Displacement 0.008480 0.001200 NO Predicted change in Energy=-2.051196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.539607 3.598061 -2.066529 2 34 0 -1.773492 3.927153 -2.502250 3 48 0 -1.638712 4.992855 -0.005347 4 48 0 -1.401214 1.205638 -2.241116 5 34 0 -5.010669 5.436413 -0.169832 6 34 0 -5.785448 1.246884 -2.377171 7 48 0 -4.670684 3.663094 1.814861 8 48 0 -4.998937 -0.035658 0.003953 9 34 0 -2.012110 3.996809 2.497848 10 34 0 -2.190016 -0.022308 0.051244 11 48 0 -1.436614 1.327188 2.309725 12 34 0 -5.958261 1.325115 2.242663 13 48 0 -4.688129 -0.135776 4.114699 14 34 0 -5.892648 -2.694214 0.013433 15 34 0 -1.976113 0.132800 4.725735 16 48 0 -1.409212 -2.637667 0.125057 17 48 0 -1.283941 -2.421819 4.273099 18 34 0 -1.983754 -4.140503 2.341774 19 34 0 -5.420155 -2.657691 4.720190 20 48 0 -4.698993 -3.470594 2.288883 21 48 0 -4.572781 -3.575655 -2.152914 22 34 0 -1.865557 -4.215545 -2.101573 23 48 0 -1.252756 -2.604680 -4.160349 24 34 0 -5.226929 -2.857520 -4.656781 25 48 0 -4.534496 -0.340733 -4.154592 26 34 0 -1.807239 -0.024218 -4.683986 27 48 0 1.632616 3.912647 -2.324766 28 34 0 4.410880 4.133367 -2.650862 29 48 0 4.665967 5.130023 -0.202197 30 48 0 4.877989 1.417219 -2.373987 31 34 0 1.196984 5.343672 0.079102 32 34 0 1.387754 1.223525 -2.359376 33 48 0 1.803045 3.921385 2.174922 34 48 0 2.090243 0.032098 0.003874 35 34 0 5.005517 4.356673 2.326674 36 34 0 4.960918 0.110820 0.002841 37 48 0 5.368499 1.651102 2.296351 38 34 0 1.389788 1.286943 2.341318 39 48 0 2.155425 -0.123538 4.500050 40 34 0 1.417067 -2.629778 0.100523 41 34 0 4.932635 0.310069 4.695157 42 48 0 5.355602 -2.685243 0.040478 43 48 0 5.169748 -2.244038 4.116670 44 34 0 4.990654 -4.152763 2.326499 45 34 0 1.492019 -2.717854 4.855488 46 48 0 2.139836 -3.816196 2.477737 47 48 0 2.101824 -3.847018 -2.207654 48 34 0 4.914701 -4.192755 -2.198834 49 48 0 4.922896 -2.442716 -4.209261 50 34 0 1.527832 -2.920579 -4.692647 51 48 0 2.033628 -0.273773 -4.525475 52 34 0 4.770356 0.118492 -4.808834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058417 0.0044476 0.0044281 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8836.4003571448 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31363 LenP2D= 64565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 12 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1491.82477482 A.U. after 23 cycles Convg = 0.3982D-08 -V/T = 2.3054 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31363 LenP2D= 64565. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.005239130 0.001763215 -0.004712504 2 34 -0.002924468 -0.001108042 0.011549040 3 48 0.000936114 0.003517560 -0.012653584 4 48 -0.005599996 -0.005610802 -0.008517750 5 34 -0.001620546 -0.000151960 0.010321029 6 34 0.000804079 -0.002633016 0.003516916 7 48 -0.003623901 -0.000053008 -0.004547075 8 48 -0.000970771 0.000447893 -0.012504848 9 34 0.000374397 0.000810463 0.008122973 10 34 -0.000008333 -0.000065241 0.004817865 11 48 0.008190313 0.000904215 -0.007369334 12 34 0.002071644 -0.003321394 0.003699535 13 48 -0.004241596 0.008121034 -0.003052570 14 34 -0.000396196 0.000350822 0.003210578 15 34 -0.000013218 -0.000478906 0.005265120 16 48 -0.005791269 0.007079832 -0.007191275 17 48 -0.000720764 -0.003599703 -0.008379573 18 34 -0.000451865 0.000306244 0.007094448 19 34 0.000495253 -0.002835858 0.004362081 20 48 0.006471776 -0.000705283 -0.002822781 21 48 -0.003457897 -0.006977144 -0.004309464 22 34 0.000562360 0.000186586 0.007489972 23 48 0.003954580 0.000218326 -0.009943098 24 34 0.001332048 0.000971285 0.006074100 25 48 -0.003077596 0.005746194 -0.003709547 26 34 0.000734330 -0.000681637 0.006724460 27 48 0.012919965 -0.001149077 -0.007564719 28 34 -0.001152338 -0.000794457 0.003249776 29 48 -0.001082943 0.008703600 -0.008504301 30 48 -0.003243829 -0.009643886 -0.004485870 31 34 -0.005721673 -0.011895943 0.010284852 32 34 -0.000133718 0.006110937 0.009324791 33 48 0.000063568 -0.001473149 0.006201037 34 48 0.000716149 0.001221635 -0.000085859 35 34 -0.003336268 0.002799822 -0.007846124 36 34 0.000103066 0.006643000 0.006515853 37 48 0.004593430 -0.002677051 -0.006768512 38 34 -0.000461481 0.000221881 0.004518727 39 48 -0.002671841 0.003602034 -0.000552234 40 34 0.001959975 0.003493395 0.006488323 41 34 -0.000290811 0.000369276 0.002110822 42 48 -0.001670129 0.000002594 -0.006785488 43 48 -0.000428574 -0.002872125 -0.003532938 44 34 0.000502986 -0.000635199 -0.000200174 45 34 0.000104441 0.000803523 0.005446794 46 48 0.002716823 -0.004563595 0.000172929 47 48 -0.002277320 -0.004381078 -0.001265362 48 34 -0.000224243 -0.002029828 0.001519785 49 48 0.003950999 0.003367370 -0.005723773 50 34 -0.001735548 0.001292139 0.007693479 51 48 -0.001082507 0.002351065 -0.005597656 52 34 -0.000385793 -0.001068559 0.002851129 ------------------------------------------------------------------- Cartesian Forces: Max 0.012919965 RMS 0.004785998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004478205 RMS 0.000378724 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 DE= -2.09D-02 DEPred=-2.05D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 8.96D-01 DXNew= 5.0454D+00 2.6892D+00 Trust test= 1.02D+00 RLast= 8.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00341 0.00419 0.00695 0.01001 0.01461 Eigenvalues --- 0.01515 0.01607 0.01671 0.01705 0.01739 Eigenvalues --- 0.01837 0.01863 0.01900 0.01949 0.01995 Eigenvalues --- 0.02022 0.02114 0.02130 0.02164 0.02199 Eigenvalues --- 0.02235 0.02272 0.02293 0.02330 0.02358 Eigenvalues --- 0.02413 0.02465 0.02509 0.02600 0.02628 Eigenvalues --- 0.02675 0.02720 0.02782 0.02818 0.02857 Eigenvalues --- 0.02872 0.02933 0.03038 0.03073 0.03090 Eigenvalues --- 0.03136 0.03206 0.03253 0.03310 0.03424 Eigenvalues --- 0.03482 0.03605 0.03623 0.03680 0.03803 Eigenvalues --- 0.03824 0.03958 0.03995 0.04015 0.04056 Eigenvalues --- 0.04161 0.04240 0.04407 0.04475 0.04580 Eigenvalues --- 0.04701 0.04932 0.05119 0.05270 0.05375 Eigenvalues --- 0.05478 0.05721 0.05796 0.05920 0.05976 Eigenvalues --- 0.06271 0.06351 0.06506 0.06635 0.06940 Eigenvalues --- 0.07372 0.07657 0.09325 0.10544 0.12177 Eigenvalues --- 0.12696 0.13423 0.13614 0.14147 0.14201 Eigenvalues --- 0.14786 0.15409 0.15499 0.15886 0.16122 Eigenvalues --- 0.16480 0.16844 0.16943 0.17054 0.17373 Eigenvalues --- 0.17479 0.17691 0.18071 0.18157 0.18350 Eigenvalues --- 0.18456 0.18535 0.19085 0.19254 0.19491 Eigenvalues --- 0.19594 0.19841 0.20297 0.20533 0.20638 Eigenvalues --- 0.21207 0.21380 0.21613 0.21835 0.22232 Eigenvalues --- 0.22294 0.22505 0.22747 0.22972 0.23385 Eigenvalues --- 0.23608 0.23727 0.24044 0.24288 0.24610 Eigenvalues --- 0.24906 0.25269 0.25455 0.25922 0.26320 Eigenvalues --- 0.26796 0.27149 0.27283 0.27837 0.27880 Eigenvalues --- 0.28249 0.28403 0.28824 0.29201 0.29486 Eigenvalues --- 0.29588 0.29980 0.30048 0.30705 0.31006 Eigenvalues --- 0.31232 0.31962 0.34350 0.37368 0.58028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.68806815D-03. Matrix for removal 1 Erem= -1491.74001922643 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.94435389D-02 EMin= 3.41284356D-03 Iteration 1 RMS(Cart)= 0.00852632 RMS(Int)= 0.00031574 Iteration 2 RMS(Cart)= 0.00010674 RMS(Int)= 0.00021329 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.32807 0.00147 0.00000 0.02879 0.02881 5.35688 R2 7.22289 -0.00177 0.00000 -0.09039 -0.09102 7.13186 R3 7.46470 -0.00043 0.00000 -0.03647 -0.03655 7.42815 R4 5.07028 -0.00196 0.00000 -0.08049 -0.07806 4.99222 R5 5.06244 -0.00076 0.00000 0.00868 0.00877 5.07121 R6 7.33997 -0.00145 0.00000 -0.07205 -0.07359 7.26638 R7 7.95074 -0.00015 0.00000 0.00359 0.00304 7.95378 R8 8.42448 0.00126 0.00000 0.07244 0.07237 8.49685 R9 5.13658 0.00056 0.00000 0.00910 0.00959 5.14617 R10 5.21422 -0.00028 0.00000 -0.00356 -0.00296 5.21126 R11 6.44540 -0.00313 0.00000 -0.13174 -0.13147 6.31393 R12 8.32297 0.00040 0.00000 0.01199 0.01146 8.33443 R13 7.13963 -0.00168 0.00000 -0.08495 -0.08527 7.05436 R14 5.13975 0.00061 0.00000 0.01390 0.01441 5.15416 R15 8.20183 0.00063 0.00000 0.01294 0.01220 8.21402 R16 7.84820 -0.00049 0.00000 -0.03987 -0.03999 7.80821 R17 5.40190 0.00211 0.00000 0.04832 0.04851 5.45041 R18 7.96096 0.00059 0.00000 -0.03034 -0.03087 7.93008 R19 8.35010 0.00019 0.00000 0.01320 0.01301 8.36311 R20 5.13539 -0.00020 0.00000 0.01075 0.01082 5.14621 R21 8.60317 0.00074 0.00000 0.04051 0.03998 8.64315 R22 8.52889 0.00062 0.00000 0.03821 0.03792 8.56681 R23 8.06717 -0.00005 0.00000 0.00369 0.00346 8.07063 R24 7.52816 0.00024 0.00000 -0.00208 -0.00181 7.52635 R25 5.22502 -0.00091 0.00000 -0.02575 -0.02546 5.19956 R26 7.68518 -0.00040 0.00000 -0.01896 -0.01892 7.66626 R27 5.27523 0.00148 0.00000 0.03981 0.03979 5.31502 R28 8.15159 0.00023 0.00000 0.00403 0.00378 8.15537 R29 8.28146 -0.00086 0.00000 -0.03489 -0.03500 8.24647 R30 5.07040 -0.00059 0.00000 -0.03812 -0.03583 5.03458 R31 5.32261 -0.00022 0.00000 -0.00201 -0.00224 5.32037 R32 5.08636 0.00030 0.00000 0.01758 0.01779 5.10415 R33 7.80709 -0.00053 0.00000 -0.01154 -0.01193 7.79516 R34 5.22531 0.00136 0.00000 0.02930 0.02917 5.25448 R35 7.59674 -0.00094 0.00000 -0.05828 -0.05821 7.53852 R36 5.10821 -0.00123 0.00000 -0.02333 -0.02337 5.08484 R37 8.39195 0.00104 0.00000 0.05735 0.05727 8.44922 R38 5.30890 0.00186 0.00000 0.05585 0.05574 5.36464 R39 8.42235 0.00041 0.00000 0.01927 0.01903 8.44137 R40 5.27225 -0.00007 0.00000 0.00100 0.00102 5.27327 R41 7.79265 0.00035 0.00000 0.01485 0.01433 7.80698 R42 5.30025 -0.00082 0.00000 -0.00183 -0.00181 5.29843 R43 8.38136 0.00047 0.00000 0.01903 0.01877 8.40014 R44 7.81663 -0.00022 0.00000 0.00542 0.00515 7.82178 R45 7.87480 0.00001 0.00000 0.01039 0.01005 7.88485 R46 7.92836 -0.00001 0.00000 0.00965 0.00912 7.93747 R47 5.17297 -0.00103 0.00000 -0.03327 -0.03276 5.14021 R48 5.17160 -0.00003 0.00000 0.01097 0.01110 5.18270 R49 5.15975 -0.00001 0.00000 0.00439 0.00459 5.16434 R50 7.55194 0.00054 0.00000 0.00451 0.00481 7.55675 R51 5.19408 -0.00064 0.00000 -0.00824 -0.00798 5.18610 R52 8.55476 0.00086 0.00000 0.04957 0.04942 8.60419 R53 8.00254 -0.00020 0.00000 0.00276 0.00271 8.00525 R54 7.84712 -0.00048 0.00000 -0.02787 -0.02817 7.81895 R55 8.33044 0.00017 0.00000 0.01118 0.01101 8.34145 R56 5.34200 0.00105 0.00000 0.03046 0.03042 5.37242 R57 8.40979 -0.00083 0.00000 -0.02902 -0.02916 8.38063 R58 5.08893 0.00053 0.00000 0.02840 0.02877 5.11770 R59 5.27790 0.00136 0.00000 0.03960 0.03985 5.31775 R60 7.75469 -0.00126 0.00000 -0.05835 -0.05856 7.69613 R61 5.09264 -0.00280 0.00000 -0.08551 -0.08495 5.00769 R62 7.18462 -0.00173 0.00000 -0.07343 -0.07408 7.11054 R63 5.07252 0.00016 0.00000 0.01562 0.01565 5.08817 R64 5.07491 0.00004 0.00000 0.02102 0.02118 5.09609 R65 5.07421 -0.00042 0.00000 -0.00982 -0.00944 5.06477 R66 7.85284 0.00014 0.00000 0.01400 0.01395 7.86679 R67 5.17607 -0.00078 0.00000 0.00608 0.00632 5.18240 R68 7.60567 0.00018 0.00000 -0.00859 -0.00824 7.59742 R69 7.57711 0.00032 0.00000 -0.00220 -0.00209 7.57502 R70 5.22872 -0.00102 0.00000 -0.01407 -0.01379 5.21493 R71 8.10388 -0.00006 0.00000 0.00946 0.00918 8.11306 R72 8.32092 0.00019 0.00000 0.01327 0.01325 8.33417 R73 5.34112 0.00164 0.00000 0.05352 0.05379 5.39491 R74 8.34903 -0.00089 0.00000 -0.03188 -0.03178 8.31725 R75 8.28714 -0.00062 0.00000 -0.01790 -0.01801 8.26914 R76 5.06137 -0.00021 0.00000 -0.00569 -0.00545 5.05593 R77 7.72240 -0.00132 0.00000 -0.06145 -0.06149 7.66091 R78 7.82877 -0.00015 0.00000 -0.01196 -0.01205 7.81672 R79 5.38912 0.00185 0.00000 0.03666 0.03665 5.42577 R80 7.76626 0.00007 0.00000 -0.00748 -0.00740 7.75886 R81 5.28586 0.00174 0.00000 0.02704 0.02729 5.31316 R82 5.03254 -0.00105 0.00000 -0.05360 -0.05282 4.97973 R83 8.39951 0.00161 0.00000 0.08627 0.08606 8.48557 R84 5.25777 0.00190 0.00000 0.04812 0.04821 5.30598 R85 7.55776 -0.00153 0.00000 -0.06282 -0.06319 7.49457 R86 5.07524 -0.00210 0.00000 -0.07133 -0.06985 5.00538 R87 7.18913 -0.00170 0.00000 -0.06979 -0.07082 7.11831 R88 5.07382 -0.00030 0.00000 0.00335 0.00384 5.07767 R89 7.53413 -0.00142 0.00000 -0.06296 -0.06329 7.47084 R90 5.08488 -0.00010 0.00000 -0.00443 -0.00399 5.08089 R91 7.70156 0.00019 0.00000 -0.01410 -0.01416 7.68741 R92 5.38317 0.00246 0.00000 0.05702 0.05684 5.44001 R93 7.64505 -0.00001 0.00000 -0.02175 -0.02174 7.62331 R94 5.02322 -0.00154 0.00000 -0.05153 -0.05050 4.97271 R95 5.28393 0.00139 0.00000 0.03921 0.03943 5.32336 R96 5.30263 0.00081 0.00000 0.00283 0.00294 5.30557 R97 7.36473 -0.00189 0.00000 -0.08047 -0.08094 7.28379 R98 7.73681 -0.00011 0.00000 -0.01450 -0.01421 7.72261 R99 5.35036 -0.00147 0.00000 -0.05139 -0.05219 5.29817 R100 5.10315 0.00067 0.00000 0.02480 0.02581 5.12896 R101 8.50929 -0.00037 0.00000 -0.03905 -0.03994 8.46936 R102 8.59579 0.00081 0.00000 0.03013 0.02990 8.62569 R103 8.96974 0.00111 0.00000 0.06016 0.05985 9.02959 R104 5.01912 0.00001 0.00000 -0.00380 -0.00314 5.01598 R105 5.23434 -0.00038 0.00000 0.00826 0.00848 5.24282 R106 8.13824 -0.00108 0.00000 -0.03720 -0.03714 8.10109 R107 6.58933 -0.00362 0.00000 -0.13504 -0.13389 6.45544 R108 7.39359 -0.00220 0.00000 -0.09843 -0.09895 7.29464 R109 5.03836 -0.00065 0.00000 -0.04775 -0.04764 4.99073 R110 8.20219 -0.00095 0.00000 -0.05426 -0.05427 8.14793 R111 6.60579 -0.00287 0.00000 -0.12203 -0.12194 6.48385 R112 7.40240 -0.00021 0.00000 -0.02677 -0.02663 7.37577 R113 5.12770 0.00240 0.00000 0.04969 0.05097 5.17866 R114 8.88520 0.00095 0.00000 0.03734 0.03633 8.92153 R115 9.04071 0.00072 0.00000 0.03724 0.03655 9.07725 R116 8.07719 -0.00015 0.00000 -0.01931 -0.01948 8.05771 R117 7.45873 -0.00014 0.00000 -0.01454 -0.01433 7.44441 R118 5.21878 0.00001 0.00000 0.00476 0.00500 5.22378 R119 4.92152 0.00194 0.00000 0.03403 0.03676 4.95828 R120 5.17452 0.00039 0.00000 0.01326 0.01304 5.18756 R121 5.12358 -0.00101 0.00000 -0.01953 -0.01889 5.10469 R122 8.43472 0.00006 0.00000 0.01163 0.01109 8.44581 R123 6.11417 -0.00448 0.00000 -0.05114 -0.05099 6.06319 R124 7.99097 -0.00174 0.00000 -0.03842 -0.03849 7.95248 R125 5.04905 0.00000 0.00000 0.01218 0.01252 5.06157 R126 8.84178 0.00037 0.00000 0.04168 0.04138 8.88315 R127 5.42683 0.00153 0.00000 0.05851 0.05857 5.48540 R128 8.15512 -0.00170 0.00000 -0.05102 -0.05121 8.10392 R129 5.18519 -0.00023 0.00000 0.01294 0.01297 5.19817 R130 8.50252 0.00003 0.00000 0.00946 0.00916 8.51168 R131 5.19179 0.00023 0.00000 0.02545 0.02593 5.21772 R132 8.02808 -0.00133 0.00000 -0.04581 -0.04576 7.98232 R133 8.64574 -0.00059 0.00000 -0.01230 -0.01245 8.63329 R134 8.43812 0.00000 0.00000 0.01415 0.01384 8.45196 R135 8.57939 0.00036 0.00000 0.01772 0.01741 8.59680 R136 5.15892 -0.00206 0.00000 -0.06669 -0.06637 5.09254 R137 5.27731 -0.00030 0.00000 0.01007 0.01165 5.28895 R138 5.33665 -0.00170 0.00000 -0.02536 -0.02425 5.31240 R139 8.09047 -0.00112 0.00000 -0.02984 -0.02982 8.06065 R140 5.25827 -0.00026 0.00000 -0.01554 -0.01535 5.24291 R141 9.23707 0.00035 0.00000 0.04209 0.04139 9.27847 R142 8.13355 -0.00077 0.00000 -0.01694 -0.01710 8.11645 R143 5.08325 -0.00060 0.00000 -0.02710 -0.02692 5.05633 R144 5.32453 -0.00010 0.00000 -0.00823 -0.00833 5.31620 R145 7.00210 -0.00179 0.00000 -0.07355 -0.07346 6.92864 R146 5.10468 -0.00029 0.00000 -0.00179 -0.00167 5.10301 R147 7.95611 -0.00064 0.00000 -0.02001 -0.02021 7.93590 R148 5.20314 -0.00175 0.00000 -0.06712 -0.06678 5.13636 R149 5.09815 -0.00011 0.00000 0.01316 0.01417 5.11232 R150 4.96906 -0.00055 0.00000 0.00056 0.00081 4.96986 R151 7.75583 0.00008 0.00000 0.00041 0.00039 7.75622 R152 5.17961 -0.00024 0.00000 -0.02505 -0.02488 5.15473 R153 7.91893 -0.00057 0.00000 -0.02635 -0.02624 7.89269 R154 7.78945 -0.00071 0.00000 -0.02666 -0.02651 7.76294 R155 5.16884 -0.00026 0.00000 -0.01539 -0.01511 5.15373 R156 8.08536 -0.00113 0.00000 -0.02177 -0.02180 8.06357 R157 4.95671 -0.00024 0.00000 -0.01081 -0.01068 4.94603 R158 7.15559 -0.00154 0.00000 -0.06888 -0.06882 7.08677 R159 5.43220 -0.00064 0.00000 -0.02961 -0.02942 5.40279 R160 5.09866 -0.00005 0.00000 -0.00441 -0.00420 5.09446 R161 8.85459 0.00047 0.00000 0.04093 0.04067 8.89526 R162 5.35559 -0.00016 0.00000 0.01730 0.01716 5.37276 R163 7.05477 -0.00186 0.00000 -0.06834 -0.06854 6.98623 R164 5.12772 -0.00023 0.00000 -0.01526 -0.01490 5.11282 R165 8.04966 -0.00043 0.00000 -0.02068 -0.02115 8.02851 R166 5.03693 -0.00131 0.00000 0.00294 0.00354 5.04048 R167 6.85327 -0.00082 0.00000 -0.06515 -0.06552 6.78774 R168 4.97918 0.00062 0.00000 -0.02965 -0.02949 4.94970 R169 5.10204 0.00029 0.00000 0.00446 0.00487 5.10690 R170 5.25189 0.00132 0.00000 0.00515 0.00543 5.25731 A1 1.77370 -0.00052 0.00000 -0.02562 -0.02518 1.74852 A2 2.14215 -0.00024 0.00000 -0.00517 -0.00518 2.13697 A3 1.75746 0.00022 0.00000 0.00979 0.00984 1.76730 A4 1.85872 0.00015 0.00000 0.01097 0.01101 1.86973 A5 1.60042 -0.00009 0.00000 -0.00182 -0.00174 1.59868 A6 1.04951 -0.00083 0.00000 -0.03700 -0.03649 1.01302 A7 2.39759 0.00015 0.00000 0.00984 0.01001 2.40760 A8 1.70383 0.00023 0.00000 0.01181 0.01194 1.71578 A9 2.18234 0.00022 0.00000 0.00916 0.00924 2.19158 A10 2.19655 -0.00043 0.00000 -0.01776 -0.01729 2.17925 A11 1.40281 -0.00017 0.00000 -0.00601 -0.00600 1.39681 A12 1.65200 0.00006 0.00000 0.00514 0.00527 1.65727 A13 2.21638 0.00076 0.00000 0.03356 0.03323 2.24961 A14 1.79744 0.00028 0.00000 0.01261 0.01282 1.81025 A15 2.78378 0.00040 0.00000 0.01803 0.01716 2.80095 A16 1.68593 0.00010 0.00000 0.00673 0.00676 1.69269 A17 2.07474 -0.00006 0.00000 -0.00173 -0.00172 2.07302 A18 1.83224 0.00045 0.00000 0.01800 0.01775 1.84999 A19 1.58558 0.00003 0.00000 0.00176 0.00169 1.58727 A20 1.77393 -0.00003 0.00000 -0.00227 -0.00223 1.77170 A21 2.52113 -0.00023 0.00000 -0.00654 -0.00684 2.51429 A22 2.50873 -0.00016 0.00000 -0.00320 -0.00328 2.50545 A23 1.83876 0.00047 0.00000 0.01773 0.01754 1.85630 A24 2.33927 0.00015 0.00000 0.01075 0.00981 2.34909 A25 1.73266 0.00001 0.00000 0.00403 0.00400 1.73666 A26 1.69556 -0.00077 0.00000 -0.02532 -0.02554 1.67002 A27 2.00006 -0.00058 0.00000 -0.01764 -0.01766 1.98241 A28 1.55599 -0.00005 0.00000 -0.00149 -0.00156 1.55442 A29 1.73118 -0.00012 0.00000 0.00040 0.00037 1.73155 A30 1.63788 -0.00008 0.00000 0.00106 0.00099 1.63887 A31 1.57076 -0.00015 0.00000 -0.00166 -0.00169 1.56907 A32 2.51433 -0.00015 0.00000 -0.00368 -0.00373 2.51061 A33 2.54108 0.00021 0.00000 0.00761 0.00805 2.54913 A34 1.89313 -0.00016 0.00000 -0.00463 -0.00456 1.88857 A35 2.12573 -0.00062 0.00000 -0.01738 -0.01727 2.10846 A36 1.72535 -0.00028 0.00000 -0.00960 -0.00904 1.71632 A37 1.09584 -0.00064 0.00000 -0.02105 -0.02082 1.07502 A38 1.61235 -0.00006 0.00000 0.00161 0.00163 1.61398 A39 1.61251 0.00021 0.00000 0.01030 0.01064 1.62315 A40 1.57657 0.00021 0.00000 0.00632 0.00612 1.58269 A41 1.50422 -0.00014 0.00000 -0.00826 -0.00840 1.49582 A42 2.08422 -0.00001 0.00000 0.00002 -0.00010 2.08413 A43 2.19949 0.00000 0.00000 0.00571 0.00571 2.20520 A44 1.76377 0.00034 0.00000 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-2.88737 D1855 -2.57868 0.00033 0.00000 0.01687 0.01686 -2.56182 D1856 2.10091 0.00002 0.00000 0.00372 0.00379 2.10470 D1857 0.51133 -0.00016 0.00000 -0.00035 -0.00028 0.51105 D1858 1.42703 -0.00028 0.00000 -0.00888 -0.00879 1.41824 D1859 0.02746 0.00008 0.00000 0.00263 0.00269 0.03014 D1860 2.19318 -0.00047 0.00000 -0.01268 -0.01254 2.18064 D1861 -0.92347 0.00011 0.00000 0.00843 0.00843 -0.91505 D1862 -0.00777 -0.00002 0.00000 -0.00011 -0.00008 -0.00785 D1863 -1.40734 0.00035 0.00000 0.01141 0.01140 -1.39595 D1864 0.75838 -0.00020 0.00000 -0.00391 -0.00383 0.75455 D1865 0.01981 0.00008 0.00000 0.00442 0.00449 0.02429 D1866 0.93551 -0.00004 0.00000 -0.00412 -0.00402 0.93148 D1867 -0.46407 0.00032 0.00000 0.00740 0.00746 -0.45661 D1868 1.70166 -0.00022 0.00000 -0.00792 -0.00777 1.69389 D1869 -1.68561 0.00031 0.00000 0.00964 0.00959 -1.67603 D1870 -0.76992 0.00019 0.00000 0.00111 0.00108 -0.76883 D1871 -2.16949 0.00055 0.00000 0.01262 0.01256 -2.15693 D1872 -0.00376 0.00001 0.00000 -0.00269 -0.00267 -0.00643 D1873 1.02599 -0.00002 0.00000 0.00148 0.00149 1.02748 D1874 0.35131 0.00054 0.00000 0.01957 0.01959 0.37090 D1875 0.02403 0.00005 0.00000 0.00330 0.00336 0.02739 D1876 -1.74424 -0.00004 0.00000 -0.00303 -0.00312 -1.74736 D1877 1.68145 -0.00031 0.00000 -0.00567 -0.00562 1.67583 D1878 1.00677 0.00025 0.00000 0.01242 0.01248 1.01925 D1879 0.67949 -0.00024 0.00000 -0.00385 -0.00375 0.67574 D1880 -1.08878 -0.00033 0.00000 -0.01018 -0.01023 -1.09902 D1881 0.57551 -0.00012 0.00000 -0.00062 -0.00055 0.57496 D1882 -0.09917 0.00044 0.00000 0.01746 0.01755 -0.08162 D1883 -0.42645 -0.00005 0.00000 0.00119 0.00132 -0.42513 D1884 -2.19472 -0.00014 0.00000 -0.00514 -0.00517 -2.19988 D1885 -0.95314 -0.00018 0.00000 -0.00696 -0.00692 -0.96006 D1886 -1.62782 0.00038 0.00000 0.01113 0.01118 -1.61663 D1887 -1.95510 -0.00011 0.00000 -0.00514 -0.00505 -1.96014 D1888 2.55982 -0.00020 0.00000 -0.01147 -0.01153 2.54829 D1889 -0.66752 0.00001 0.00000 0.00017 0.00021 -0.66731 D1890 -1.34220 0.00057 0.00000 0.01826 0.01831 -1.32389 D1891 -1.66948 0.00007 0.00000 0.00199 0.00208 -1.66740 D1892 2.84544 -0.00002 0.00000 -0.00434 -0.00440 2.84103 D1893 1.61066 -0.00017 0.00000 -0.00860 -0.00888 1.60178 D1894 0.02423 0.00013 0.00000 0.00430 0.00432 0.02855 D1895 0.63316 0.00012 0.00000 0.00582 0.00589 0.63905 D1896 -0.28794 0.00037 0.00000 0.01464 0.01469 -0.27325 D1897 0.96517 0.00011 0.00000 0.00136 0.00142 0.96659 D1898 -1.70504 0.00018 0.00000 0.00553 0.00554 -1.69950 D1899 -1.47758 0.00021 0.00000 0.01026 0.01032 -1.46726 D1900 -1.53968 0.00004 0.00000 0.00106 0.00109 -1.53860 D1901 -0.93076 0.00003 0.00000 0.00258 0.00266 -0.92809 D1902 -1.85185 0.00028 0.00000 0.01140 0.01146 -1.84039 D1903 -0.59874 0.00002 0.00000 -0.00188 -0.00181 -0.60056 D1904 3.01423 0.00008 0.00000 0.00229 0.00231 3.01654 D1905 -3.04149 0.00012 0.00000 0.00702 0.00709 -3.03441 D1906 -1.71090 0.00006 0.00000 -0.00182 -0.00185 -1.71276 D1907 -1.10198 0.00004 0.00000 -0.00029 -0.00028 -1.10226 D1908 -2.02307 0.00030 0.00000 0.00853 0.00852 -2.01455 D1909 -0.76996 0.00004 0.00000 -0.00476 -0.00475 -0.77472 D1910 2.84301 0.00010 0.00000 -0.00058 -0.00063 2.84238 D1911 3.07047 0.00013 0.00000 0.00414 0.00415 3.07462 D1912 -0.46407 0.00014 0.00000 0.00189 0.00180 -0.46227 D1913 0.14486 0.00012 0.00000 0.00341 0.00337 0.14824 D1914 -0.77623 0.00038 0.00000 0.01223 0.01217 -0.76406 D1915 0.47688 0.00012 0.00000 -0.00106 -0.00110 0.47577 D1916 -2.19333 0.00018 0.00000 0.00312 0.00302 -2.19031 D1917 -1.96588 0.00021 0.00000 0.00785 0.00780 -1.95808 D1918 0.52162 0.00026 0.00000 0.00960 0.00950 0.53112 D1919 1.13055 0.00025 0.00000 0.01112 0.01108 1.14163 D1920 0.20945 0.00050 0.00000 0.01994 0.01988 0.22933 D1921 1.46256 0.00024 0.00000 0.00666 0.00660 1.46916 D1922 -1.20765 0.00030 0.00000 0.01083 0.01072 -1.19692 D1923 -0.98019 0.00033 0.00000 0.01556 0.01550 -0.96469 D1924 -0.97747 -0.00014 0.00000 -0.00375 -0.00380 -0.98126 D1925 0.12362 -0.00034 0.00000 -0.01449 -0.01454 0.10908 D1926 -0.61497 0.00004 0.00000 0.00097 0.00102 -0.61395 D1927 -0.03285 -0.00007 0.00000 -0.00291 -0.00294 -0.03579 D1928 1.46589 -0.00032 0.00000 -0.00994 -0.01000 1.45589 D1929 1.63340 -0.00003 0.00000 -0.00529 -0.00530 1.62810 D1930 -0.40741 0.00007 0.00000 0.00386 0.00384 -0.40357 D1931 0.69367 -0.00014 0.00000 -0.00688 -0.00689 0.68677 D1932 -0.04492 0.00025 0.00000 0.00858 0.00866 -0.03626 D1933 0.53720 0.00014 0.00000 0.00471 0.00471 0.54191 D1934 2.03594 -0.00011 0.00000 -0.00233 -0.00236 2.03358 D1935 2.20346 0.00018 0.00000 0.00232 0.00234 2.20580 D1936 -1.45558 -0.00030 0.00000 -0.01233 -0.01225 -1.46783 D1937 -0.35450 -0.00050 0.00000 -0.02306 -0.02299 -0.37749 D1938 -1.09308 -0.00012 0.00000 -0.00760 -0.00743 -1.10051 D1939 -0.51096 -0.00023 0.00000 -0.01148 -0.01139 -0.52235 D1940 0.98778 -0.00048 0.00000 -0.01852 -0.01845 0.96933 D1941 1.15529 -0.00019 0.00000 -0.01386 -0.01376 1.14154 D1942 0.60978 0.00000 0.00000 0.00056 0.00048 0.61027 D1943 1.71087 -0.00021 0.00000 -0.01018 -0.01026 1.70061 D1944 0.97228 0.00018 0.00000 0.00528 0.00530 0.97758 D1945 1.55440 0.00007 0.00000 0.00141 0.00134 1.55575 D1946 3.05314 -0.00018 0.00000 -0.00563 -0.00572 3.04742 D1947 -3.06253 0.00011 0.00000 -0.00098 -0.00102 -3.06355 D1948 0.75287 -0.00009 0.00000 -0.00175 -0.00178 0.75109 D1949 1.85395 -0.00030 0.00000 -0.01249 -0.01252 1.84143 D1950 1.11537 0.00009 0.00000 0.00298 0.00304 1.11840 D1951 1.69749 -0.00003 0.00000 -0.00090 -0.00092 1.69657 D1952 -3.08696 -0.00027 0.00000 -0.00794 -0.00798 -3.09494 D1953 -2.91944 0.00002 0.00000 -0.00328 -0.00328 -2.92273 D1954 1.06606 -0.00038 0.00000 -0.00840 -0.00863 1.05743 D1955 1.64436 -0.00037 0.00000 -0.01334 -0.01356 1.63080 D1956 0.96259 -0.00014 0.00000 0.00009 0.00011 0.96270 D1957 1.54090 -0.00012 0.00000 -0.00485 -0.00483 1.53607 D1958 -0.18960 -0.00045 0.00000 -0.01262 -0.01235 -0.20195 D1959 0.38871 -0.00044 0.00000 -0.01756 -0.01729 0.37141 D1960 -0.92936 -0.00055 0.00000 -0.01254 -0.01227 -0.94163 D1961 -0.35105 -0.00053 0.00000 -0.01748 -0.01721 -0.36826 D1962 -0.60263 -0.00021 0.00000 -0.00173 -0.00166 -0.60430 D1963 -0.02432 -0.00019 0.00000 -0.00667 -0.00660 -0.03093 D1964 -1.47849 0.00004 0.00000 0.00869 0.00878 -1.46971 D1965 -0.90018 0.00005 0.00000 0.00375 0.00385 -0.89634 D1966 -1.28078 -0.00070 0.00000 -0.03099 -0.03094 -1.31173 D1967 -1.77547 -0.00034 0.00000 -0.01654 -0.01639 -1.79186 D1968 -0.79239 -0.00057 0.00000 -0.02218 -0.02203 -0.81442 D1969 0.43586 -0.00082 0.00000 -0.02584 -0.02574 0.41012 D1970 1.04540 -0.00035 0.00000 -0.01877 -0.01860 1.02680 D1971 -0.07143 -0.00043 0.00000 -0.02407 -0.02423 -0.09566 D1972 -0.56611 -0.00007 0.00000 -0.00961 -0.00968 -0.57580 D1973 0.41696 -0.00030 0.00000 -0.01526 -0.01532 0.40164 D1974 1.64521 -0.00055 0.00000 -0.01892 -0.01903 1.62618 D1975 2.25476 -0.00009 0.00000 -0.01185 -0.01189 2.24286 D1976 -1.16074 -0.00032 0.00000 -0.01877 -0.01878 -1.17952 D1977 -1.65543 0.00003 0.00000 -0.00431 -0.00423 -1.65966 D1978 -0.67235 -0.00019 0.00000 -0.00995 -0.00987 -0.68222 D1979 0.55590 -0.00045 0.00000 -0.01362 -0.01357 0.54233 D1980 1.16544 0.00002 0.00000 -0.00655 -0.00644 1.15901 D1981 0.74022 0.00034 0.00000 0.00395 0.00439 0.74461 D1982 0.24553 0.00070 0.00000 0.01841 0.01894 0.26448 D1983 1.22861 0.00048 0.00000 0.01276 0.01331 1.24192 D1984 2.45686 0.00022 0.00000 0.00910 0.00960 2.46646 D1985 3.06640 0.00069 0.00000 0.01617 0.01674 3.08314 D1986 0.41601 -0.00024 0.00000 -0.01422 -0.01432 0.40169 D1987 -0.07868 0.00011 0.00000 0.00024 0.00023 -0.07845 D1988 0.90440 -0.00011 0.00000 -0.00540 -0.00541 0.89899 D1989 2.13265 -0.00037 0.00000 -0.00907 -0.00911 2.12353 D1990 2.74219 0.00010 0.00000 -0.00200 -0.00198 2.74021 D1991 -3.03917 0.00084 0.00000 0.03240 0.03337 -3.00580 D1992 -1.80160 0.00099 0.00000 0.03695 0.03711 -1.76448 D1993 3.10388 -0.00006 0.00000 -0.00025 -0.00020 3.10368 D1994 1.85445 -0.00070 0.00000 -0.02216 -0.02197 1.83248 D1995 -1.96259 0.00070 0.00000 0.02604 0.02687 -1.93572 D1996 0.67924 -0.00010 0.00000 0.00033 0.00023 0.67947 D1997 -3.00188 -0.00040 0.00000 -0.01367 -0.01377 -3.01564 D1998 2.57803 -0.00026 0.00000 -0.00718 -0.00723 2.57080 D1999 1.41744 0.00018 0.00000 0.01094 0.01086 1.42830 D2000 1.64037 -0.00024 0.00000 -0.00367 -0.00372 1.63666 D2001 -0.05357 -0.00014 0.00000 -0.00355 -0.00359 -0.05716 D2002 2.54850 -0.00045 0.00000 -0.01755 -0.01759 2.53091 D2003 1.84523 -0.00031 0.00000 -0.01105 -0.01106 1.83417 D2004 0.68464 0.00014 0.00000 0.00707 0.00703 0.69167 D2005 0.90757 -0.00028 0.00000 -0.00755 -0.00755 0.90003 D2006 -2.54594 0.00012 0.00000 0.00463 0.00459 -2.54135 D2007 0.05613 -0.00019 0.00000 -0.00937 -0.00941 0.04672 D2008 -0.64715 -0.00004 0.00000 -0.00288 -0.00288 -0.65002 D2009 -1.80774 0.00040 0.00000 0.01524 0.01522 -1.79252 D2010 -1.58480 -0.00002 0.00000 0.00063 0.00064 -1.58417 D2011 -1.81121 0.00007 0.00000 0.00809 0.00805 -1.80315 D2012 0.79086 -0.00024 0.00000 -0.00591 -0.00595 0.78492 D2013 0.08759 -0.00010 0.00000 0.00058 0.00059 0.08817 D2014 -1.07301 0.00035 0.00000 0.01870 0.01868 -1.05433 D2015 -0.85007 -0.00007 0.00000 0.00409 0.00410 -0.84597 D2016 -0.80574 -0.00051 0.00000 -0.01468 -0.01465 -0.82039 D2017 1.79632 -0.00081 0.00000 -0.02868 -0.02865 1.76768 D2018 1.09305 -0.00067 0.00000 -0.02219 -0.02212 1.07093 D2019 -0.06754 -0.00023 0.00000 -0.00407 -0.00402 -0.07157 D2020 0.15539 -0.00065 0.00000 -0.01868 -0.01860 0.13679 D2021 -1.01123 0.00001 0.00000 0.00438 0.00436 -1.00687 D2022 1.59084 -0.00030 0.00000 -0.00961 -0.00964 1.58120 D2023 0.88757 -0.00016 0.00000 -0.00312 -0.00311 0.88446 D2024 -0.27303 0.00029 0.00000 0.01500 0.01499 -0.25804 D2025 -0.05009 -0.00013 0.00000 0.00039 0.00041 -0.04968 D2026 -0.68742 -0.00029 0.00000 -0.01144 -0.01155 -0.69897 D2027 0.28627 -0.00024 0.00000 -0.00888 -0.00901 0.27727 D2028 3.11262 -0.00023 0.00000 -0.01007 -0.01014 3.10248 D2029 -2.47840 -0.00001 0.00000 0.00028 0.00016 -2.47824 D2030 -1.35195 -0.00045 0.00000 -0.01603 -0.01613 -1.36808 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-0.00036 0.94917 D2808 0.52475 -0.00018 0.00000 -0.01360 -0.01378 0.51097 D2809 -0.72949 -0.00004 0.00000 -0.00679 -0.00682 -0.73631 D2810 0.32234 -0.00018 0.00000 -0.01145 -0.01151 0.31083 D2811 -0.72155 -0.00021 0.00000 -0.01408 -0.01420 -0.73575 D2812 1.33327 0.00049 0.00000 0.01033 0.01034 1.34361 D2813 0.90848 0.00003 0.00000 -0.00305 -0.00307 0.90541 D2814 0.44204 -0.00023 0.00000 -0.01326 -0.01328 0.42876 D2815 1.49387 -0.00037 0.00000 -0.01791 -0.01797 1.47590 D2816 0.44998 -0.00040 0.00000 -0.02055 -0.02066 0.42932 D2817 2.50479 0.00030 0.00000 0.00387 0.00389 2.50868 D2818 2.08001 -0.00016 0.00000 -0.00952 -0.00953 2.07048 D2819 1.06842 -0.00018 0.00000 -0.01053 -0.01052 1.05790 D2820 2.12025 -0.00033 0.00000 -0.01519 -0.01521 2.10504 D2821 1.07636 -0.00035 0.00000 -0.01782 -0.01791 1.05845 D2822 3.13118 0.00034 0.00000 0.00659 0.00664 3.13782 D2823 2.70639 -0.00011 0.00000 -0.00679 -0.00678 2.69961 D2824 -0.04924 -0.00004 0.00000 -0.00606 -0.00605 -0.05529 D2825 0.84215 0.00040 0.00000 0.00781 0.00813 0.85029 D2826 -0.78885 -0.00046 0.00000 -0.02315 -0.02322 -0.81206 D2827 0.10255 -0.00002 0.00000 -0.00928 -0.00903 0.09351 D2828 -0.87911 0.00022 0.00000 0.00413 0.00419 -0.87492 D2829 0.01229 0.00067 0.00000 0.01800 0.01837 0.03066 D2830 1.79602 -0.00008 0.00000 -0.01107 -0.01134 1.78468 D2831 2.68741 0.00036 0.00000 0.00281 0.00284 2.69025 D2832 0.92847 0.00002 0.00000 -0.00598 -0.00600 0.92248 D2833 1.81987 0.00046 0.00000 0.00790 0.00819 1.82805 D2834 -0.28312 0.00003 0.00000 0.00372 0.00363 -0.27950 D2835 -1.39406 -0.00001 0.00000 0.00025 0.00020 -1.39386 D2836 0.07611 0.00010 0.00000 0.00441 0.00437 0.08048 D2837 0.35017 0.00036 0.00000 0.01450 0.01462 0.36480 D2838 -1.67851 -0.00031 0.00000 -0.01025 -0.01040 -1.68891 D2839 0.93548 -0.00002 0.00000 -0.00054 -0.00068 0.93480 D2840 0.39804 0.00004 0.00000 0.00326 0.00322 0.40126 D2841 -0.71290 0.00000 0.00000 -0.00022 -0.00020 -0.71310 D2842 0.75726 0.00011 0.00000 0.00395 0.00397 0.76123 D2843 1.03133 0.00037 0.00000 0.01404 0.01422 1.04555 D2844 -0.99735 -0.00030 0.00000 -0.01071 -0.01080 -1.00815 D2845 1.61664 -0.00001 0.00000 -0.00100 -0.00108 1.61556 D2846 -0.02272 0.00004 0.00000 0.00332 0.00327 -0.01944 D2847 2.88160 0.00003 0.00000 0.00366 0.00366 2.88526 D2848 2.29595 -0.00002 0.00000 -0.00731 -0.00735 2.28860 D2849 0.65731 0.00057 0.00000 0.02015 0.02034 0.67766 D2850 1.17467 0.00001 0.00000 0.00038 0.00040 1.17507 D2851 -1.21092 -0.00003 0.00000 0.00136 0.00135 -1.20958 D2852 1.69339 -0.00003 0.00000 0.00170 0.00173 1.69513 D2853 1.10774 -0.00009 0.00000 -0.00927 -0.00928 1.09846 D2854 -0.53089 0.00051 0.00000 0.01819 0.01842 -0.51248 D2855 -0.01354 -0.00006 0.00000 -0.00158 -0.00153 -0.01507 D2856 -2.30436 0.00008 0.00000 0.00660 0.00664 -2.29771 D2857 0.59996 0.00008 0.00000 0.00694 0.00703 0.60699 D2858 0.01431 0.00002 0.00000 -0.00403 -0.00398 0.01032 D2859 -1.62433 0.00062 0.00000 0.02343 0.02371 -1.60061 D2860 -1.10697 0.00005 0.00000 0.00366 0.00377 -1.10320 D2861 -2.89912 -0.00002 0.00000 0.00287 0.00283 -2.89629 D2862 0.00520 -0.00003 0.00000 0.00320 0.00322 0.00842 D2863 -0.58045 -0.00008 0.00000 -0.00777 -0.00780 -0.58825 D2864 -2.21909 0.00051 0.00000 0.01969 0.01990 -2.19919 D2865 -1.70174 -0.00005 0.00000 -0.00007 -0.00004 -1.70178 D2866 -0.65895 -0.00036 0.00000 -0.00372 -0.00380 -0.66275 D2867 2.24536 -0.00037 0.00000 -0.00338 -0.00341 2.24195 D2868 1.65971 -0.00042 0.00000 -0.01435 -0.01443 1.64528 D2869 0.02108 0.00017 0.00000 0.01311 0.01327 0.03435 D2870 0.53843 -0.00039 0.00000 -0.00666 -0.00667 0.53176 D2871 1.82296 0.00002 0.00000 -0.00504 -0.00503 1.81792 D2872 0.40092 -0.00029 0.00000 -0.00876 -0.00858 0.39234 D2873 -0.19927 -0.00025 0.00000 -0.00907 -0.00895 -0.20823 D2874 1.46299 -0.00013 0.00000 -0.00391 -0.00380 1.45918 D2875 0.86280 -0.00009 0.00000 -0.00422 -0.00417 0.85862 D2876 -0.06175 -0.00022 0.00000 -0.00613 -0.00604 -0.06779 D2877 -0.66194 -0.00018 0.00000 -0.00644 -0.00641 -0.66835 D2878 -0.32616 -0.00069 0.00000 -0.02306 -0.02285 -0.34901 D2879 -0.92635 -0.00065 0.00000 -0.02337 -0.02323 -0.94958 D2880 -0.95411 -0.00002 0.00000 0.00552 0.00561 -0.94850 D2881 -1.55430 0.00002 0.00000 0.00521 0.00523 -1.54907 D2882 1.71772 0.00026 0.00000 0.01154 0.01186 1.72958 D2883 1.11753 0.00030 0.00000 0.01123 0.01149 1.12902 D2884 -1.65352 0.00071 0.00000 0.02305 0.02283 -1.63069 D2885 0.03041 0.00005 0.00000 0.00165 0.00168 0.03210 D2886 0.84310 0.00000 0.00000 -0.00160 -0.00159 0.84150 D2887 1.73851 -0.00006 0.00000 -0.00680 -0.00676 1.73175 D2888 0.69094 0.00044 0.00000 0.01437 0.01448 0.70543 D2889 2.51073 -0.00003 0.00000 -0.00300 -0.00297 2.50776 D2890 -0.64174 -0.00037 0.00000 -0.01275 -0.01272 -0.65446 D2891 0.17095 -0.00042 0.00000 -0.01600 -0.01600 0.15495 D2892 1.06636 -0.00049 0.00000 -0.02120 -0.02117 1.04519 D2893 0.01879 0.00002 0.00000 -0.00002 0.00008 0.01887 D2894 1.83858 -0.00045 0.00000 -0.01740 -0.01738 1.82121 D2895 -1.81216 0.00017 0.00000 0.00884 0.00885 -1.80331 D2896 -0.99948 0.00012 0.00000 0.00559 0.00557 -0.99390 D2897 -0.10406 0.00005 0.00000 0.00039 0.00040 -0.10366 D2898 -1.15163 0.00056 0.00000 0.02157 0.02165 -1.12998 D2899 0.66816 0.00009 0.00000 0.00419 0.00419 0.67235 D2900 -0.90008 0.00014 0.00000 0.00583 0.00582 -0.89426 D2901 -0.08739 0.00009 0.00000 0.00258 0.00254 -0.08485 D2902 0.80802 0.00002 0.00000 -0.00262 -0.00263 0.80539 D2903 -0.23955 0.00053 0.00000 0.01856 0.01862 -0.22093 D2904 1.58024 0.00006 0.00000 0.00118 0.00116 1.58141 D2905 -2.53577 0.00012 0.00000 0.00751 0.00752 -2.52825 D2906 -1.72308 0.00007 0.00000 0.00426 0.00424 -1.71885 D2907 -0.82767 0.00000 0.00000 -0.00094 -0.00093 -0.82860 D2908 -1.87524 0.00051 0.00000 0.02024 0.02032 -1.85492 D2909 -0.05545 0.00004 0.00000 0.00286 0.00286 -0.05259 D2910 -0.34258 0.00009 0.00000 0.01088 0.01078 -0.33180 D2911 -1.46439 0.00002 0.00000 0.00345 0.00340 -1.46100 D2912 0.88952 -0.00017 0.00000 -0.00180 -0.00187 0.88765 D2913 0.32536 0.00028 0.00000 0.01566 0.01554 0.34090 D2914 0.04580 0.00003 0.00000 0.00528 0.00523 0.05103 D2915 -1.69752 -0.00036 0.00000 -0.00811 -0.00834 -1.70586 D2916 0.30675 0.00015 0.00000 0.01006 0.01006 0.31681 D2917 -0.81507 0.00008 0.00000 0.00264 0.00268 -0.81239 D2918 1.53884 -0.00011 0.00000 -0.00261 -0.00259 1.53625 D2919 0.97468 0.00034 0.00000 0.01485 0.01483 0.98950 D2920 0.69512 0.00009 0.00000 0.00447 0.00451 0.69963 D2921 -1.04820 -0.00030 0.00000 -0.00892 -0.00905 -1.05725 D2922 1.55892 -0.00044 0.00000 -0.00956 -0.00963 1.54929 Item Value Threshold Converged? Maximum Force 0.004478 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.232804 0.001800 NO RMS Displacement 0.008508 0.001200 NO Predicted change in Energy=-1.749726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.495265 3.607606 -2.067272 2 34 0 -1.716652 3.926630 -2.529094 3 48 0 -1.641512 4.999668 -0.027302 4 48 0 -1.392410 1.201766 -2.255629 5 34 0 -4.872723 5.442132 -0.204214 6 34 0 -5.748741 1.257724 -2.396523 7 48 0 -4.630328 3.675220 1.774965 8 48 0 -4.999932 -0.027160 -0.005927 9 34 0 -1.964523 4.007026 2.492498 10 34 0 -2.161667 -0.023892 0.051348 11 48 0 -1.438530 1.344150 2.315680 12 34 0 -5.929762 1.362937 2.227880 13 48 0 -4.690089 -0.135875 4.112281 14 34 0 -5.877771 -2.689933 0.013831 15 34 0 -1.961505 0.157986 4.734573 16 48 0 -1.414765 -2.651439 0.132611 17 48 0 -1.311579 -2.403343 4.286856 18 34 0 -1.975537 -4.142289 2.365028 19 34 0 -5.380147 -2.620266 4.723735 20 48 0 -4.697891 -3.441338 2.314497 21 48 0 -4.564207 -3.566552 -2.172136 22 34 0 -1.838232 -4.234183 -2.087999 23 48 0 -1.264303 -2.619843 -4.157880 24 34 0 -5.152665 -2.874195 -4.660138 25 48 0 -4.514970 -0.369845 -4.164070 26 34 0 -1.767475 -0.032037 -4.686217 27 48 0 1.618305 3.919935 -2.325255 28 34 0 4.396810 4.133856 -2.666857 29 48 0 4.613058 5.094199 -0.201799 30 48 0 4.843164 1.410441 -2.382305 31 34 0 1.217091 5.378135 0.035521 32 34 0 1.417720 1.213645 -2.372568 33 48 0 1.782406 3.936274 2.153500 34 48 0 2.087400 0.026281 0.010176 35 34 0 4.963011 4.331365 2.302275 36 34 0 4.989445 0.090115 0.014632 37 48 0 5.318586 1.660074 2.308130 38 34 0 1.403694 1.292349 2.354584 39 48 0 2.127121 -0.115393 4.511959 40 34 0 1.440095 -2.655135 0.131351 41 34 0 4.897717 0.331629 4.707207 42 48 0 5.311635 -2.702275 0.054798 43 48 0 5.100786 -2.225218 4.125940 44 34 0 4.946088 -4.137433 2.345518 45 34 0 1.479850 -2.710442 4.884650 46 48 0 2.111043 -3.802696 2.502152 47 48 0 2.081837 -3.859440 -2.204582 48 34 0 4.902623 -4.214258 -2.177786 49 48 0 4.871681 -2.454857 -4.182298 50 34 0 1.543125 -2.957324 -4.697811 51 48 0 2.016939 -0.302240 -4.526628 52 34 0 4.757409 0.086191 -4.807256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058296 0.0044801 0.0044625 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8852.9276538437 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31390 LenP2D= 64653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -1491.84236903 A.U. after 18 cycles Convg = 0.3121D-08 -V/T = 2.3053 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31390 LenP2D= 64653. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000779428 0.002997114 -0.003842251 2 34 -0.003136413 -0.000754760 0.011345917 3 48 0.001246662 0.002854962 -0.011939669 4 48 -0.004605232 -0.004673841 -0.007069166 5 34 0.002378288 -0.003721551 0.009009194 6 34 0.000731147 -0.002999233 0.004013368 7 48 -0.001716011 0.002769329 -0.003231383 8 48 -0.001057740 0.000937913 -0.010643459 9 34 0.000653047 -0.000617493 0.007629702 10 34 0.000068147 -0.000660863 0.003342583 11 48 0.006681318 0.002355380 -0.006089073 12 34 0.001772574 -0.002421968 0.003640650 13 48 -0.002878298 0.003956711 -0.001422924 14 34 -0.000843159 -0.000072895 0.003982935 15 34 0.000112834 -0.000960481 0.004608602 16 48 -0.005043958 0.007207526 -0.005708824 17 48 -0.000649495 -0.003115654 -0.008175661 18 34 -0.001043873 -0.000393241 0.006714693 19 34 0.002073569 0.001151558 0.002557210 20 48 0.003197437 -0.001265727 -0.001779152 21 48 -0.000065804 -0.003422174 -0.002766030 22 34 0.000455584 -0.000330228 0.006677312 23 48 0.003524703 0.000861722 -0.009614894 24 34 -0.002703318 0.000186639 0.004740538 25 48 -0.000683166 0.003001822 -0.002342667 26 34 -0.000056813 -0.000887771 0.006044638 27 48 0.010436035 -0.001085731 -0.008093429 28 34 -0.001427146 -0.000039020 0.003442408 29 48 -0.003048707 0.005785658 -0.008852955 30 48 -0.002283737 -0.008198110 -0.004649908 31 34 -0.002976704 -0.008896566 0.010139906 32 34 0.002154971 0.006962626 0.008703958 33 48 -0.000785631 -0.002341976 0.004658602 34 48 0.000483270 0.001744196 0.000594752 35 34 0.000802242 0.002259160 -0.007378909 36 34 -0.000159466 0.003987926 0.004245510 37 48 0.001937309 -0.000257446 -0.006391483 38 34 -0.002164806 -0.002201252 0.003468778 39 48 -0.001907395 0.004547817 -0.000927601 40 34 0.000403730 -0.000462053 0.004297075 41 34 0.000008057 0.001218229 0.002586545 42 48 -0.001762464 -0.000792616 -0.006569830 43 48 0.000185243 -0.003080940 -0.003388985 44 34 0.000502462 0.001179346 0.000915495 45 34 0.000162218 0.000529387 0.005453017 46 48 0.003682457 -0.002662894 -0.000110796 47 48 -0.001272377 -0.003161415 -0.001224015 48 34 -0.000652315 -0.002305115 0.000864407 49 48 0.003092738 0.005356052 -0.005220118 50 34 -0.001392181 0.000785761 0.006816892 51 48 -0.001831190 0.002011562 -0.005817249 52 34 0.000180784 -0.002865382 0.002755746 ------------------------------------------------------------------- Cartesian Forces: Max 0.011939669 RMS 0.004167508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004068696 RMS 0.000337137 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 34 DE= -1.76D-02 DEPred=-1.75D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 8.96D-01 DXNew= 5.0454D+00 2.6865D+00 Trust test= 1.01D+00 RLast= 8.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00363 0.00481 0.00743 0.00980 0.01449 Eigenvalues --- 0.01541 0.01570 0.01632 0.01655 0.01703 Eigenvalues --- 0.01825 0.01850 0.01891 0.01934 0.01965 Eigenvalues --- 0.02000 0.02112 0.02118 0.02147 0.02192 Eigenvalues --- 0.02216 0.02266 0.02273 0.02325 0.02347 Eigenvalues --- 0.02417 0.02452 0.02498 0.02590 0.02611 Eigenvalues --- 0.02678 0.02708 0.02756 0.02785 0.02860 Eigenvalues --- 0.02876 0.02941 0.03047 0.03073 0.03086 Eigenvalues --- 0.03119 0.03194 0.03248 0.03320 0.03390 Eigenvalues --- 0.03493 0.03575 0.03617 0.03675 0.03763 Eigenvalues --- 0.03812 0.03949 0.03970 0.03986 0.04070 Eigenvalues --- 0.04150 0.04221 0.04399 0.04468 0.04563 Eigenvalues --- 0.04687 0.04942 0.05145 0.05256 0.05386 Eigenvalues --- 0.05494 0.05704 0.05795 0.05907 0.05987 Eigenvalues --- 0.06286 0.06339 0.06487 0.06634 0.06930 Eigenvalues --- 0.07348 0.07660 0.09442 0.11117 0.12001 Eigenvalues --- 0.12702 0.13318 0.13562 0.14003 0.14031 Eigenvalues --- 0.14738 0.15226 0.15292 0.15780 0.15876 Eigenvalues --- 0.16319 0.16671 0.16745 0.17016 0.17315 Eigenvalues --- 0.17421 0.17618 0.18001 0.18056 0.18388 Eigenvalues --- 0.18426 0.18498 0.19042 0.19191 0.19446 Eigenvalues --- 0.19604 0.19872 0.20279 0.20470 0.20559 Eigenvalues --- 0.21135 0.21404 0.21604 0.21927 0.22249 Eigenvalues --- 0.22341 0.22492 0.22620 0.22929 0.23266 Eigenvalues --- 0.23548 0.23748 0.24115 0.24311 0.24519 Eigenvalues --- 0.24822 0.25221 0.25464 0.25853 0.26178 Eigenvalues --- 0.26808 0.27161 0.27181 0.27831 0.27880 Eigenvalues --- 0.28208 0.28361 0.28809 0.29197 0.29486 Eigenvalues --- 0.29573 0.29920 0.30007 0.30809 0.31052 Eigenvalues --- 0.31302 0.32061 0.34483 0.37270 0.57076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.93039913D-03. Matrix for removal 1 Erem= -1491.76709350471 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.61374115D-02 EMin= 3.63127323D-03 Iteration 1 RMS(Cart)= 0.00857127 RMS(Int)= 0.00032240 Iteration 2 RMS(Cart)= 0.00010283 RMS(Int)= 0.00022635 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00022635 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.35688 0.00115 0.00000 0.03091 0.03097 5.38785 R2 7.13186 -0.00144 0.00000 -0.08962 -0.09011 7.04176 R3 7.42815 -0.00070 0.00000 -0.03866 -0.03864 7.38951 R4 4.99222 0.00123 0.00000 -0.05118 -0.04909 4.94314 R5 5.07121 -0.00117 0.00000 0.00416 0.00423 5.07545 R6 7.26638 -0.00028 0.00000 -0.05762 -0.05906 7.20732 R7 7.95378 0.00002 0.00000 0.00675 0.00624 7.96002 R8 8.49685 0.00078 0.00000 0.06654 0.06648 8.56333 R9 5.14617 0.00093 0.00000 0.01445 0.01507 5.16124 R10 5.21126 -0.00031 0.00000 -0.00157 -0.00085 5.21041 R11 6.31393 -0.00338 0.00000 -0.14116 -0.14088 6.17305 R12 8.33443 0.00066 0.00000 0.01668 0.01615 8.35058 R13 7.05436 -0.00153 0.00000 -0.08415 -0.08441 6.96996 R14 5.15416 0.00028 0.00000 0.01371 0.01426 5.16842 R15 8.21402 0.00063 0.00000 0.01546 0.01469 8.22872 R16 7.80821 -0.00047 0.00000 -0.03757 -0.03769 7.77051 R17 5.45041 0.00181 0.00000 0.05184 0.05204 5.50245 R18 7.93008 0.00020 0.00000 -0.03260 -0.03325 7.89683 R19 8.36311 -0.00017 0.00000 0.01098 0.01082 8.37393 R20 5.14621 -0.00031 0.00000 0.01007 0.01012 5.15633 R21 8.64315 0.00065 0.00000 0.04012 0.03961 8.68276 R22 8.56681 0.00054 0.00000 0.03674 0.03645 8.60327 R23 8.07063 0.00005 0.00000 0.00501 0.00476 8.07539 R24 7.52635 0.00011 0.00000 -0.00531 -0.00509 7.52126 R25 5.19956 -0.00033 0.00000 -0.01906 -0.01874 5.18083 R26 7.66626 -0.00070 0.00000 -0.02052 -0.02044 7.64582 R27 5.31502 0.00098 0.00000 0.03726 0.03727 5.35229 R28 8.15537 -0.00017 0.00000 -0.00051 -0.00074 8.15464 R29 8.24647 -0.00111 0.00000 -0.03893 -0.03901 8.20745 R30 5.03458 0.00094 0.00000 -0.02056 -0.01859 5.01599 R31 5.32037 0.00012 0.00000 0.00031 0.00012 5.32049 R32 5.10415 0.00004 0.00000 0.01594 0.01615 5.12030 R33 7.79516 0.00006 0.00000 -0.00434 -0.00469 7.79047 R34 5.25448 0.00095 0.00000 0.02945 0.02927 5.28375 R35 7.53852 -0.00094 0.00000 -0.05871 -0.05865 7.47987 R36 5.08484 -0.00107 0.00000 -0.01968 -0.01973 5.06511 R37 8.44922 0.00074 0.00000 0.05442 0.05436 8.50358 R38 5.36464 0.00113 0.00000 0.04959 0.04947 5.41411 R39 8.44137 -0.00001 0.00000 0.01626 0.01603 8.45740 R40 5.27327 0.00015 0.00000 0.00284 0.00290 5.27616 R41 7.80698 0.00050 0.00000 0.01722 0.01673 7.82371 R42 5.29843 -0.00080 0.00000 -0.00281 -0.00277 5.29567 R43 8.40014 -0.00004 0.00000 0.01517 0.01492 8.41506 R44 7.82178 0.00002 0.00000 0.00804 0.00777 7.82954 R45 7.88485 0.00011 0.00000 0.01195 0.01159 7.89644 R46 7.93747 0.00029 0.00000 0.01190 0.01133 7.94880 R47 5.14021 -0.00019 0.00000 -0.02457 -0.02398 5.11623 R48 5.18270 0.00002 0.00000 0.01164 0.01172 5.19442 R49 5.16434 0.00017 0.00000 0.00746 0.00765 5.17198 R50 7.55675 0.00033 0.00000 0.00255 0.00284 7.55959 R51 5.18610 -0.00069 0.00000 -0.00731 -0.00704 5.17905 R52 8.60419 0.00083 0.00000 0.04929 0.04914 8.65332 R53 8.00525 -0.00012 0.00000 0.00325 0.00317 8.00842 R54 7.81895 -0.00071 0.00000 -0.03125 -0.03154 7.78742 R55 8.34145 -0.00011 0.00000 0.00886 0.00874 8.35019 R56 5.37242 0.00055 0.00000 0.02692 0.02690 5.39932 R57 8.38063 -0.00082 0.00000 -0.03023 -0.03040 8.35023 R58 5.11770 0.00010 0.00000 0.02571 0.02602 5.14372 R59 5.31775 0.00092 0.00000 0.03723 0.03748 5.35523 R60 7.69613 -0.00123 0.00000 -0.06082 -0.06104 7.63509 R61 5.00769 -0.00056 0.00000 -0.06461 -0.06414 4.94354 R62 7.11054 -0.00073 0.00000 -0.06412 -0.06471 7.04583 R63 5.08817 -0.00008 0.00000 0.01482 0.01485 5.10302 R64 5.09609 -0.00049 0.00000 0.01656 0.01668 5.11277 R65 5.06477 -0.00016 0.00000 -0.00559 -0.00520 5.05956 R66 7.86679 0.00015 0.00000 0.01491 0.01483 7.88162 R67 5.18240 -0.00110 0.00000 0.00147 0.00176 5.18415 R68 7.59742 0.00005 0.00000 -0.00951 -0.00913 7.58829 R69 7.57502 -0.00007 0.00000 -0.00710 -0.00699 7.56802 R70 5.21493 -0.00092 0.00000 -0.01299 -0.01266 5.20227 R71 8.11306 -0.00007 0.00000 0.00895 0.00865 8.12170 R72 8.33417 -0.00009 0.00000 0.01105 0.01108 8.34525 R73 5.39491 0.00084 0.00000 0.04623 0.04644 5.44135 R74 8.31725 -0.00084 0.00000 -0.03070 -0.03064 8.28662 R75 8.26914 -0.00098 0.00000 -0.02240 -0.02247 8.24667 R76 5.05593 -0.00003 0.00000 -0.00240 -0.00208 5.05384 R77 7.66091 -0.00126 0.00000 -0.06214 -0.06216 7.59874 R78 7.81672 -0.00037 0.00000 -0.01365 -0.01374 7.80298 R79 5.42577 0.00166 0.00000 0.03933 0.03929 5.46506 R80 7.75886 -0.00016 0.00000 -0.00797 -0.00790 7.75097 R81 5.31316 0.00140 0.00000 0.02895 0.02916 5.34232 R82 4.97973 0.00060 0.00000 -0.03619 -0.03553 4.94419 R83 8.48557 0.00110 0.00000 0.08048 0.08029 8.56586 R84 5.30598 0.00125 0.00000 0.04498 0.04504 5.35101 R85 7.49457 -0.00163 0.00000 -0.06828 -0.06861 7.42596 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0.00023 0.00000 0.00793 0.00793 -2.00662 D1909 -0.77472 0.00005 0.00000 -0.00485 -0.00486 -0.77958 D1910 2.84238 0.00002 0.00000 -0.00182 -0.00188 2.84050 D1911 3.07462 0.00009 0.00000 0.00297 0.00298 3.07760 D1912 -0.46227 0.00020 0.00000 0.00358 0.00351 -0.45876 D1913 0.14824 0.00007 0.00000 0.00337 0.00335 0.15159 D1914 -0.76406 0.00039 0.00000 0.01388 0.01385 -0.75021 D1915 0.47577 0.00021 0.00000 0.00110 0.00106 0.47684 D1916 -2.19031 0.00018 0.00000 0.00412 0.00404 -2.18627 D1917 -1.95808 0.00025 0.00000 0.00892 0.00890 -1.94917 D1918 0.53112 0.00029 0.00000 0.01077 0.01067 0.54179 D1919 1.14163 0.00016 0.00000 0.01056 0.01051 1.15214 D1920 0.22933 0.00048 0.00000 0.02107 0.02101 0.25034 D1921 1.46916 0.00030 0.00000 0.00829 0.00822 1.47739 D1922 -1.19692 0.00027 0.00000 0.01131 0.01121 -1.18572 D1923 -0.96469 0.00034 0.00000 0.01610 0.01606 -0.94862 D1924 -0.98126 -0.00011 0.00000 -0.00363 -0.00368 -0.98494 D1925 0.10908 -0.00028 0.00000 -0.01380 -0.01383 0.09525 D1926 -0.61395 0.00008 0.00000 0.00198 0.00203 -0.61192 D1927 -0.03579 -0.00007 0.00000 -0.00287 -0.00290 -0.03868 D1928 1.45589 -0.00032 0.00000 -0.01028 -0.01033 1.44556 D1929 1.62810 -0.00004 0.00000 -0.00437 -0.00438 1.62373 D1930 -0.40357 -0.00002 0.00000 0.00252 0.00249 -0.40108 D1931 0.68677 -0.00019 0.00000 -0.00765 -0.00766 0.67912 D1932 -0.03626 0.00016 0.00000 0.00813 0.00820 -0.02806 D1933 0.54191 0.00002 0.00000 0.00328 0.00327 0.54518 D1934 2.03358 -0.00023 0.00000 -0.00414 -0.00416 2.02942 D1935 2.20580 0.00005 0.00000 0.00177 0.00179 2.20759 D1936 -1.46783 -0.00022 0.00000 -0.01243 -0.01236 -1.48019 D1937 -0.37749 -0.00039 0.00000 -0.02260 -0.02251 -0.40000 D1938 -1.10051 -0.00004 0.00000 -0.00682 -0.00665 -1.10717 D1939 -0.52235 -0.00018 0.00000 -0.01167 -0.01158 -0.53393 D1940 0.96933 -0.00043 0.00000 -0.01908 -0.01901 0.95031 D1941 1.14154 -0.00016 0.00000 -0.01317 -0.01306 1.12848 D1942 0.61027 0.00006 0.00000 0.00089 0.00081 0.61108 D1943 1.70061 -0.00012 0.00000 -0.00928 -0.00934 1.69127 D1944 0.97758 0.00024 0.00000 0.00650 0.00652 0.98410 D1945 1.55575 0.00010 0.00000 0.00165 0.00160 1.55734 D1946 3.04742 -0.00016 0.00000 -0.00576 -0.00584 3.04158 D1947 -3.06355 0.00012 0.00000 0.00015 0.00011 -3.06344 D1948 0.75109 0.00002 0.00000 -0.00033 -0.00035 0.75074 D1949 1.84143 -0.00015 0.00000 -0.01050 -0.01050 1.83093 D1950 1.11840 0.00021 0.00000 0.00528 0.00535 1.12376 D1951 1.69657 0.00007 0.00000 0.00043 0.00043 1.69700 D1952 -3.09494 -0.00019 0.00000 -0.00698 -0.00701 -3.10195 D1953 -2.92273 0.00009 0.00000 -0.00108 -0.00105 -2.92378 D1954 1.05743 -0.00056 0.00000 -0.01163 -0.01185 1.04558 D1955 1.63080 -0.00031 0.00000 -0.01348 -0.01366 1.61714 D1956 0.96270 -0.00034 0.00000 -0.00275 -0.00273 0.95997 D1957 1.53607 -0.00008 0.00000 -0.00459 -0.00455 1.53152 D1958 -0.20195 -0.00064 0.00000 -0.01516 -0.01486 -0.21681 D1959 0.37141 -0.00039 0.00000 -0.01700 -0.01667 0.35474 D1960 -0.94163 -0.00067 0.00000 -0.01421 -0.01397 -0.95560 D1961 -0.36826 -0.00041 0.00000 -0.01605 -0.01578 -0.38404 D1962 -0.60430 -0.00042 0.00000 -0.00460 -0.00454 -0.60884 D1963 -0.03093 -0.00016 0.00000 -0.00645 -0.00635 -0.03728 D1964 -1.46971 -0.00020 0.00000 0.00598 0.00608 -1.46362 D1965 -0.89634 0.00006 0.00000 0.00413 0.00427 -0.89207 D1966 -1.31173 -0.00058 0.00000 -0.03016 -0.03008 -1.34181 D1967 -1.79186 -0.00028 0.00000 -0.01543 -0.01527 -1.80714 D1968 -0.81442 -0.00050 0.00000 -0.02165 -0.02148 -0.83590 D1969 0.41012 -0.00074 0.00000 -0.02630 -0.02617 0.38395 D1970 1.02680 -0.00021 0.00000 -0.01655 -0.01637 1.01043 D1971 -0.09566 -0.00027 0.00000 -0.02312 -0.02323 -0.11890 D1972 -0.57580 0.00003 0.00000 -0.00839 -0.00843 -0.58422 D1973 0.40164 -0.00019 0.00000 -0.01462 -0.01463 0.38701 D1974 1.62618 -0.00043 0.00000 -0.01926 -0.01932 1.60686 D1975 2.24286 0.00011 0.00000 -0.00951 -0.00952 2.23335 D1976 -1.17952 -0.00025 0.00000 -0.01802 -0.01800 -1.19752 D1977 -1.65966 0.00006 0.00000 -0.00328 -0.00320 -1.66285 D1978 -0.68222 -0.00016 0.00000 -0.00951 -0.00940 -0.69161 D1979 0.54233 -0.00040 0.00000 -0.01416 -0.01409 0.52824 D1980 1.15901 0.00013 0.00000 -0.00441 -0.00429 1.15472 D1981 0.74461 0.00039 0.00000 0.00631 0.00676 0.75137 D1982 0.26448 0.00070 0.00000 0.02105 0.02157 0.28605 D1983 1.24192 0.00048 0.00000 0.01482 0.01537 1.25729 D1984 2.46646 0.00023 0.00000 0.01018 0.01068 2.47714 D1985 3.08314 0.00077 0.00000 0.01992 0.02048 3.10362 D1986 0.40169 -0.00017 0.00000 -0.01418 -0.01427 0.38742 D1987 -0.07845 0.00014 0.00000 0.00056 0.00054 -0.07791 D1988 0.89899 -0.00008 0.00000 -0.00567 -0.00566 0.89333 D1989 2.12353 -0.00033 0.00000 -0.01031 -0.01035 2.11318 D1990 2.74021 0.00021 0.00000 -0.00057 -0.00055 2.73966 D1991 -3.00580 0.00077 0.00000 0.03473 0.03569 -2.97011 D1992 -1.76448 0.00096 0.00000 0.04002 0.03996 -1.72452 D1993 3.10368 0.00001 0.00000 0.00125 0.00128 3.10497 D1994 1.83248 -0.00056 0.00000 -0.02112 -0.02101 1.81147 D1995 -1.93572 0.00080 0.00000 0.03030 0.03110 -1.90462 D1996 0.67947 -0.00004 0.00000 0.00083 0.00074 0.68021 D1997 -3.01564 -0.00026 0.00000 -0.01190 -0.01197 -3.02762 D1998 2.57080 -0.00030 0.00000 -0.00798 -0.00803 2.56276 D1999 1.42830 0.00018 0.00000 0.01129 0.01122 1.43952 D2000 1.63666 -0.00019 0.00000 -0.00331 -0.00337 1.63329 D2001 -0.05716 -0.00011 0.00000 -0.00339 -0.00343 -0.06059 D2002 2.53091 -0.00033 0.00000 -0.01613 -0.01615 2.51476 D2003 1.83417 -0.00037 0.00000 -0.01221 -0.01221 1.82196 D2004 0.69167 0.00011 0.00000 0.00707 0.00705 0.69871 D2005 0.90003 -0.00026 0.00000 -0.00754 -0.00754 0.89248 D2006 -2.54135 0.00022 0.00000 0.00633 0.00628 -2.53507 D2007 0.04672 0.00000 0.00000 -0.00641 -0.00643 0.04029 D2008 -0.65002 -0.00004 0.00000 -0.00249 -0.00249 -0.65252 D2009 -1.79252 0.00044 0.00000 0.01679 0.01676 -1.77576 D2010 -1.58417 0.00007 0.00000 0.00218 0.00217 -1.58199 D2011 -1.80315 0.00014 0.00000 0.00901 0.00897 -1.79418 D2012 0.78492 -0.00009 0.00000 -0.00373 -0.00374 0.78118 D2013 0.08817 -0.00013 0.00000 0.00019 0.00020 0.08837 D2014 -1.05433 0.00036 0.00000 0.01947 0.01945 -1.03487 D2015 -0.84597 -0.00002 0.00000 0.00487 0.00487 -0.84110 D2016 -0.82039 -0.00041 0.00000 -0.01410 -0.01406 -0.83445 D2017 1.76768 -0.00064 0.00000 -0.02684 -0.02677 1.74091 D2018 1.07093 -0.00068 0.00000 -0.02292 -0.02283 1.04810 D2019 -0.07157 -0.00019 0.00000 -0.00364 -0.00358 -0.07514 D2020 0.13679 -0.00057 0.00000 -0.01825 -0.01816 0.11863 D2021 -1.00687 0.00007 0.00000 0.00568 0.00566 -1.00121 D2022 1.58120 -0.00015 0.00000 -0.00706 -0.00705 1.57415 D2023 0.88446 -0.00019 0.00000 -0.00314 -0.00311 0.88135 D2024 -0.25804 0.00029 0.00000 0.01614 0.01614 -0.24190 D2025 -0.04968 -0.00008 0.00000 0.00154 0.00155 -0.04813 D2026 -0.69897 -0.00031 0.00000 -0.01190 -0.01201 -0.71098 D2027 0.27727 -0.00022 0.00000 -0.00890 -0.00903 0.26823 D2028 3.10248 -0.00024 0.00000 -0.01007 -0.01016 3.09232 D2029 -2.47824 -0.00002 0.00000 0.00034 0.00023 -2.47800 D2030 -1.36808 -0.00042 0.00000 -0.01604 -0.01615 -1.38423 D2031 -1.56695 -0.00006 0.00000 -0.00143 -0.00157 -1.56852 D2032 0.91151 -0.00006 0.00000 -0.00419 -0.00433 0.90719 D2033 2.65821 -0.00037 0.00000 -0.01492 -0.01510 2.64311 D2034 1.45984 -0.00039 0.00000 -0.01492 -0.01504 1.44480 D2035 0.01072 -0.00006 0.00000 -0.00390 -0.00392 0.00680 D2036 0.98696 0.00003 0.00000 -0.00090 -0.00095 0.98601 D2037 -2.47101 0.00001 0.00000 -0.00207 -0.00207 -2.47308 D2038 -1.76854 0.00023 0.00000 0.00834 0.00832 -1.76022 D2039 -0.65839 -0.00017 0.00000 -0.00804 -0.00807 -0.66645 D2040 -0.85726 0.00019 0.00000 0.00657 0.00652 -0.85074 D2041 1.62121 0.00019 0.00000 0.00381 0.00376 1.62497 D2042 -2.91528 -0.00012 0.00000 -0.00692 -0.00701 -2.92229 D2043 2.16953 -0.00014 0.00000 -0.00692 -0.00696 2.16258 D2044 2.55963 0.00013 0.00000 0.00357 0.00355 2.56317 D2045 -2.74732 0.00022 0.00000 0.00657 0.00652 -2.74080 D2046 0.07789 0.00021 0.00000 0.00539 0.00539 0.08328 D2047 0.78036 0.00043 0.00000 0.01581 0.01578 0.79615 D2048 1.89052 0.00003 0.00000 -0.00057 -0.00060 1.88992 D2049 1.69165 0.00039 0.00000 0.01404 0.01398 1.70563 D2050 -2.11307 0.00039 0.00000 0.01128 0.01122 -2.10185 D2051 -0.36638 0.00008 0.00000 0.00055 0.00045 -0.36592 D2052 -1.56475 0.00006 0.00000 0.00055 0.00051 -1.56424 D2053 1.80971 -0.00013 0.00000 -0.00596 -0.00607 1.80364 D2054 2.78595 -0.00004 0.00000 -0.00297 -0.00310 2.78285 D2055 -0.67203 -0.00006 0.00000 -0.00414 -0.00422 -0.67625 D2056 0.03044 0.00016 0.00000 0.00628 0.00617 0.03661 D2057 1.14060 -0.00024 0.00000 -0.01011 -0.01022 1.13038 D2058 0.94173 0.00013 0.00000 0.00451 0.00437 0.94610 D2059 -2.86299 0.00012 0.00000 0.00174 0.00161 -2.86138 D2060 -1.11629 -0.00019 0.00000 -0.00899 -0.00917 -1.12546 D2061 -2.31467 -0.00021 0.00000 -0.00899 -0.00911 -2.32378 D2062 0.78207 0.00034 0.00000 0.01080 0.01087 0.79294 D2063 1.75831 0.00043 0.00000 0.01379 0.01384 1.77215 D2064 -1.69967 0.00042 0.00000 0.01262 0.01272 -1.68695 D2065 -0.99720 0.00064 0.00000 0.02303 0.02311 -0.97408 D2066 0.11296 0.00024 0.00000 0.00665 0.00672 0.11968 D2067 -0.08591 0.00060 0.00000 0.02127 0.02131 -0.06460 D2068 2.39255 0.00059 0.00000 0.01850 0.01855 2.41111 D2069 -2.14393 0.00029 0.00000 0.00777 0.00778 -2.13616 D2070 2.94088 0.00026 0.00000 0.00777 0.00784 2.94871 D2071 -0.63591 -0.00020 0.00000 -0.00772 -0.00782 -0.64373 D2072 -2.55868 -0.00011 0.00000 -0.00407 -0.00414 -2.56282 D2073 2.98113 -0.00024 0.00000 -0.01083 -0.01093 2.97020 D2074 -1.37719 -0.00052 0.00000 -0.01526 -0.01534 -1.39253 D2075 0.07153 0.00004 0.00000 -0.00020 -0.00022 0.07131 D2076 -1.85124 0.00013 0.00000 0.00345 0.00345 -1.84779 D2077 -2.59462 0.00000 0.00000 -0.00330 -0.00333 -2.59795 D2078 -0.66976 -0.00028 0.00000 -0.00774 -0.00774 -0.67750 D2079 2.61958 0.00024 0.00000 0.00718 0.00716 2.62674 D2080 0.69681 0.00033 0.00000 0.01083 0.01083 0.70764 D2081 -0.04657 0.00020 0.00000 0.00408 0.00405 -0.04252 D2082 1.87829 -0.00008 0.00000 -0.00035 -0.00036 1.87794 D2083 1.87445 -0.00001 0.00000 -0.00135 -0.00141 1.87304 D2084 -0.04832 0.00008 0.00000 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1.74417 0.00001 0.00000 0.00318 0.00319 1.74736 D2103 0.59302 0.00034 0.00000 0.01227 0.01230 0.60532 D2104 2.27528 -0.00057 0.00000 -0.01644 -0.01662 2.25866 D2105 -0.01063 -0.00005 0.00000 0.00413 0.00413 -0.00650 D2106 2.35230 -0.00023 0.00000 -0.01121 -0.01126 2.34103 D2107 1.19834 -0.00027 0.00000 -0.01242 -0.01249 1.18585 D2108 0.04719 0.00006 0.00000 -0.00332 -0.00338 0.04381 D2109 1.72945 -0.00085 0.00000 -0.03203 -0.03230 1.69715 D2110 -0.55647 -0.00033 0.00000 -0.01147 -0.01154 -0.56801 D2111 1.04274 0.00063 0.00000 0.01996 0.02034 1.06308 D2112 -0.11122 0.00059 0.00000 0.01875 0.01911 -0.09211 D2113 -1.26237 0.00092 0.00000 0.02784 0.02822 -1.23415 D2114 0.41989 0.00001 0.00000 -0.00087 -0.00070 0.41919 D2115 -1.86603 0.00053 0.00000 0.01970 0.02006 -1.84597 D2116 1.26829 0.00002 0.00000 -0.00156 -0.00155 1.26674 D2117 0.11434 -0.00002 0.00000 -0.00277 -0.00278 0.11156 D2118 -1.03681 0.00031 0.00000 0.00632 0.00633 -1.03048 D2119 0.64545 -0.00059 0.00000 -0.02239 -0.02259 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-0.10366 0.00002 0.00000 0.00077 0.00080 -0.10285 D2898 -1.12998 0.00056 0.00000 0.02301 0.02308 -1.10690 D2899 0.67235 0.00003 0.00000 0.00427 0.00429 0.67664 D2900 -0.89426 0.00016 0.00000 0.00630 0.00631 -0.88795 D2901 -0.08485 0.00007 0.00000 0.00269 0.00266 -0.08219 D2902 0.80539 -0.00002 0.00000 -0.00267 -0.00265 0.80274 D2903 -0.22093 0.00051 0.00000 0.01956 0.01962 -0.20130 D2904 1.58141 -0.00001 0.00000 0.00082 0.00083 1.58223 D2905 -2.52825 0.00011 0.00000 0.00754 0.00754 -2.52071 D2906 -1.71885 0.00002 0.00000 0.00392 0.00389 -1.71495 D2907 -0.82860 -0.00007 0.00000 -0.00143 -0.00142 -0.83002 D2908 -1.85492 0.00046 0.00000 0.02080 0.02086 -1.83406 D2909 -0.05259 -0.00006 0.00000 0.00206 0.00206 -0.05053 D2910 -0.33180 0.00004 0.00000 0.00861 0.00850 -0.32330 D2911 -1.46100 -0.00002 0.00000 0.00217 0.00210 -1.45889 D2912 0.88765 -0.00024 0.00000 -0.00387 -0.00394 0.88371 D2913 0.34090 0.00019 0.00000 0.01376 0.01365 0.35455 D2914 0.05103 -0.00001 0.00000 0.00410 0.00405 0.05508 D2915 -1.70586 -0.00038 0.00000 -0.01011 -0.01037 -1.71623 D2916 0.31681 0.00015 0.00000 0.00823 0.00821 0.32501 D2917 -0.81239 0.00008 0.00000 0.00179 0.00181 -0.81058 D2918 1.53625 -0.00014 0.00000 -0.00425 -0.00424 1.53202 D2919 0.98950 0.00030 0.00000 0.01338 0.01336 1.00286 D2920 0.69963 0.00010 0.00000 0.00372 0.00375 0.70339 D2921 -1.05725 -0.00027 0.00000 -0.01049 -0.01066 -1.06792 D2922 1.54929 -0.00039 0.00000 -0.01086 -0.01088 1.53842 Item Value Threshold Converged? Maximum Force 0.004069 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.226038 0.001800 NO RMS Displacement 0.008557 0.001200 NO Predicted change in Energy=-1.431798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.448126 3.592364 -2.112519 2 34 0 -1.655720 3.896272 -2.601444 3 48 0 -1.644720 5.007424 -0.106500 4 48 0 -1.382354 1.171076 -2.283796 5 34 0 -4.738166 5.453377 -0.297336 6 34 0 -5.707103 1.241404 -2.431172 7 48 0 -4.588054 3.708313 1.697098 8 48 0 -4.998233 -0.019161 -0.015512 9 34 0 -1.914538 4.049769 2.441124 10 34 0 -2.133993 -0.023759 0.051314 11 48 0 -1.439671 1.387801 2.305451 12 34 0 -5.898258 1.424398 2.198419 13 48 0 -4.689637 -0.087002 4.112543 14 34 0 -5.858144 -2.685646 0.044112 15 34 0 -1.945910 0.239554 4.741912 16 48 0 -1.419919 -2.663168 0.170550 17 48 0 -1.339454 -2.335146 4.327628 18 34 0 -1.964210 -4.116188 2.432932 19 34 0 -5.343184 -2.534577 4.765051 20 48 0 -4.695155 -3.387459 2.378011 21 48 0 -4.552375 -3.584721 -2.148304 22 34 0 -1.809414 -4.276983 -2.025464 23 48 0 -1.277650 -2.683882 -4.124865 24 34 0 -5.077515 -2.948387 -4.638130 25 48 0 -4.492479 -0.445132 -4.169538 26 34 0 -1.726013 -0.094279 -4.691494 27 48 0 1.602903 3.900611 -2.372837 28 34 0 4.384641 4.101058 -2.732482 29 48 0 4.557684 5.058490 -0.262007 30 48 0 4.807780 1.375252 -2.407875 31 34 0 1.237608 5.418837 -0.070023 32 34 0 1.447663 1.176540 -2.397542 33 48 0 1.759251 3.976493 2.087296 34 48 0 2.083479 0.020902 0.015435 35 34 0 4.918916 4.340374 2.236586 36 34 0 5.012474 0.071462 0.024244 37 48 0 5.266573 1.693857 2.300434 38 34 0 1.416557 1.326732 2.347950 39 48 0 2.097870 -0.055738 4.525213 40 34 0 1.459445 -2.673593 0.188012 41 34 0 4.865041 0.404611 4.718900 42 48 0 5.264877 -2.718390 0.100725 43 48 0 5.031093 -2.160404 4.162513 44 34 0 4.904997 -4.101440 2.416093 45 34 0 1.468406 -2.646515 4.946139 46 48 0 2.081747 -3.760989 2.570994 47 48 0 2.059710 -3.898156 -2.155611 48 34 0 4.885176 -4.262024 -2.108489 49 48 0 4.815988 -2.520279 -4.126728 50 34 0 1.555595 -3.049349 -4.668855 51 48 0 1.997539 -0.383537 -4.524973 52 34 0 4.744588 0.000934 -4.809642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0058116 0.0045132 0.0044970 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8868.3871865308 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31416 LenP2D= 64740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.85695087 A.U. after 13 cycles Convg = 0.7557D-08 -V/T = 2.3053 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31416 LenP2D= 64740. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.005561606 0.003613892 -0.002944240 2 34 -0.003227434 -0.000244486 0.010540295 3 48 0.001392141 0.002082826 -0.010089625 4 48 -0.003642084 -0.003961324 -0.005539621 5 34 0.005367316 -0.006097006 0.007374960 6 34 0.000501959 -0.002985960 0.004158020 7 48 0.000029762 0.004721082 -0.002041983 8 48 -0.000997055 0.001258821 -0.008853719 9 34 0.000747265 -0.001617980 0.007022183 10 34 0.000065279 -0.001057282 0.001913840 11 48 0.005340267 0.003471997 -0.004758658 12 34 0.001306577 -0.001566923 0.003410397 13 48 -0.001369377 -0.000065912 0.000238198 14 34 -0.001186817 -0.000506819 0.004376316 15 34 0.000053233 -0.001178335 0.003690399 16 48 -0.004217362 0.007011580 -0.004230271 17 48 -0.000553444 -0.002695226 -0.007620941 18 34 -0.001256544 -0.000929120 0.005813976 19 34 0.002929738 0.004583130 0.001107112 20 48 0.000367001 -0.001507637 -0.000621834 21 48 0.002896108 -0.000022130 -0.001288210 22 34 0.000246982 -0.000886741 0.005482904 23 48 0.003025794 0.001236654 -0.008878783 24 34 -0.005842311 -0.000525281 0.003781121 25 48 0.001439774 0.000287398 -0.001000894 26 34 -0.000759887 -0.000725594 0.005047275 27 48 0.008058500 -0.001150038 -0.008133202 28 34 -0.001298095 0.000654290 0.003279947 29 48 -0.004538940 0.003265640 -0.008899537 30 48 -0.001647565 -0.006939600 -0.004577748 31 34 -0.000407958 -0.005624941 0.009744817 32 34 0.004016489 0.007692437 0.007887145 33 48 -0.001438570 -0.003627934 0.003379682 34 48 0.000254456 0.002090881 0.001357949 35 34 0.003791096 0.001602621 -0.007138366 36 34 -0.000201198 0.001763352 0.002164850 37 48 -0.000272071 0.001865760 -0.005956353 38 34 -0.003475664 -0.003834780 0.002475211 39 48 -0.001235677 0.004955766 -0.000959173 40 34 -0.000891391 -0.003666653 0.002311440 41 34 0.000210587 0.001775740 0.002553171 42 48 -0.001661261 -0.001251470 -0.006218217 43 48 0.000548419 -0.002999767 -0.002992005 44 34 0.000561132 0.002373388 0.001515471 45 34 0.000162649 0.000225261 0.005067682 46 48 0.004371605 -0.000940708 -0.000030473 47 48 -0.000541917 -0.001980726 -0.001047092 48 34 -0.000890504 -0.002262310 0.000149794 49 48 0.002281691 0.005967449 -0.004469606 50 34 -0.000957129 0.000300109 0.005777827 51 48 -0.002423079 0.001549918 -0.005551172 52 34 0.000529121 -0.003497310 0.002219741 ------------------------------------------------------------------- Cartesian Forces: Max 0.010540295 RMS 0.003845159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003821325 RMS 0.000331504 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -1.46D-02 DEPred=-1.43D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 8.82D-01 DXNew= 5.0454D+00 2.6449D+00 Trust test= 1.02D+00 RLast= 8.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00346 0.00541 0.00777 0.00974 0.01435 Eigenvalues --- 0.01472 0.01560 0.01582 0.01648 0.01706 Eigenvalues --- 0.01814 0.01827 0.01869 0.01913 0.01937 Eigenvalues --- 0.02006 0.02101 0.02115 0.02132 0.02181 Eigenvalues --- 0.02196 0.02257 0.02259 0.02320 0.02340 Eigenvalues --- 0.02413 0.02439 0.02495 0.02564 0.02597 Eigenvalues --- 0.02677 0.02687 0.02724 0.02782 0.02859 Eigenvalues --- 0.02885 0.02953 0.03051 0.03067 0.03077 Eigenvalues --- 0.03120 0.03186 0.03248 0.03322 0.03385 Eigenvalues --- 0.03497 0.03548 0.03605 0.03672 0.03721 Eigenvalues --- 0.03811 0.03925 0.03958 0.03976 0.04085 Eigenvalues --- 0.04154 0.04211 0.04396 0.04464 0.04549 Eigenvalues --- 0.04693 0.04947 0.05181 0.05229 0.05403 Eigenvalues --- 0.05506 0.05699 0.05797 0.05926 0.06017 Eigenvalues --- 0.06300 0.06323 0.06470 0.06638 0.06917 Eigenvalues --- 0.07328 0.07675 0.09465 0.11333 0.11937 Eigenvalues --- 0.12667 0.13191 0.13543 0.13819 0.13862 Eigenvalues --- 0.14671 0.14995 0.15135 0.15546 0.15778 Eigenvalues --- 0.16126 0.16456 0.16588 0.16952 0.17234 Eigenvalues --- 0.17355 0.17587 0.17864 0.17987 0.18350 Eigenvalues --- 0.18508 0.18539 0.19015 0.19098 0.19433 Eigenvalues --- 0.19623 0.19868 0.20138 0.20327 0.20620 Eigenvalues --- 0.21109 0.21429 0.21587 0.21914 0.22264 Eigenvalues --- 0.22308 0.22459 0.22501 0.22836 0.22979 Eigenvalues --- 0.23561 0.23756 0.24212 0.24332 0.24472 Eigenvalues --- 0.24759 0.25209 0.25480 0.25806 0.26042 Eigenvalues --- 0.26844 0.27055 0.27202 0.27828 0.27891 Eigenvalues --- 0.28155 0.28357 0.28795 0.29184 0.29384 Eigenvalues --- 0.29515 0.29827 0.29983 0.30908 0.31101 Eigenvalues --- 0.31369 0.32157 0.34582 0.37169 0.56082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.03184980D-03. Matrix for removal 1 Erem= -1491.78170557827 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.39872117D-02 EMin= 3.46235748D-03 Iteration 1 RMS(Cart)= 0.00873545 RMS(Int)= 0.00028440 Iteration 2 RMS(Cart)= 0.00008789 RMS(Int)= 0.00020596 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.38785 0.00083 0.00000 0.03038 0.03050 5.41835 R2 7.04176 -0.00099 0.00000 -0.08561 -0.08589 6.95587 R3 7.38951 -0.00086 0.00000 -0.04155 -0.04138 7.34813 R4 4.94314 0.00366 0.00000 -0.01799 -0.01639 4.92675 R5 5.07545 -0.00138 0.00000 -0.00152 -0.00148 5.07396 R6 7.20732 0.00068 0.00000 -0.04103 -0.04231 7.16501 R7 7.96002 0.00018 0.00000 0.00912 0.00868 7.96870 R8 8.56333 0.00031 0.00000 0.05640 0.05634 8.61967 R9 5.16124 0.00120 0.00000 0.01868 0.01931 5.18056 R10 5.21041 -0.00037 0.00000 -0.00128 -0.00048 5.20993 R11 6.17305 -0.00341 0.00000 -0.15101 -0.15069 6.02235 R12 8.35058 0.00085 0.00000 0.01956 0.01902 8.36960 R13 6.96996 -0.00126 0.00000 -0.08091 -0.08108 6.88887 R14 5.16842 0.00001 0.00000 0.01201 0.01259 5.18101 R15 8.22872 0.00060 0.00000 0.01632 0.01557 8.24429 R16 7.77051 -0.00054 0.00000 -0.04022 -0.04036 7.73016 R17 5.50245 0.00138 0.00000 0.05126 0.05134 5.55379 R18 7.89683 -0.00027 0.00000 -0.04024 -0.04084 7.85599 R19 8.37393 -0.00045 0.00000 0.00647 0.00633 8.38026 R20 5.15633 -0.00036 0.00000 0.00820 0.00822 5.16455 R21 8.68276 0.00056 0.00000 0.03726 0.03680 8.71956 R22 8.60327 0.00045 0.00000 0.03327 0.03298 8.63625 R23 8.07539 0.00012 0.00000 0.00473 0.00446 8.07985 R24 7.52126 -0.00007 0.00000 -0.01130 -0.01120 7.51006 R25 5.18083 0.00016 0.00000 -0.01255 -0.01222 5.16860 R26 7.64582 -0.00090 0.00000 -0.02515 -0.02504 7.62078 R27 5.35229 0.00052 0.00000 0.03201 0.03202 5.38430 R28 8.15464 -0.00050 0.00000 -0.00763 -0.00782 8.14682 R29 8.20745 -0.00126 0.00000 -0.04552 -0.04558 8.16187 R30 5.01599 0.00199 0.00000 -0.00190 -0.00036 5.01562 R31 5.32049 0.00040 0.00000 0.00197 0.00183 5.32232 R32 5.12030 -0.00021 0.00000 0.01235 0.01257 5.13286 R33 7.79047 0.00055 0.00000 0.00270 0.00237 7.79285 R34 5.28375 0.00062 0.00000 0.02743 0.02722 5.31098 R35 7.47987 -0.00089 0.00000 -0.05952 -0.05947 7.42041 R36 5.06511 -0.00088 0.00000 -0.01660 -0.01666 5.04845 R37 8.50358 0.00043 0.00000 0.04827 0.04822 8.55180 R38 5.41411 0.00046 0.00000 0.04027 0.04015 5.45426 R39 8.45740 -0.00033 0.00000 0.01113 0.01092 8.46832 R40 5.27616 0.00026 0.00000 0.00331 0.00338 5.27954 R41 7.82371 0.00058 0.00000 0.01844 0.01797 7.84168 R42 5.29567 -0.00075 0.00000 -0.00516 -0.00511 5.29056 R43 8.41506 -0.00044 0.00000 0.00916 0.00894 8.42400 R44 7.82954 0.00025 0.00000 0.00992 0.00964 7.83918 R45 7.89644 0.00016 0.00000 0.01212 0.01172 7.90815 R46 7.94880 0.00052 0.00000 0.01314 0.01253 7.96133 R47 5.11623 0.00042 0.00000 -0.01574 -0.01510 5.10113 R48 5.19442 0.00009 0.00000 0.01146 0.01151 5.20592 R49 5.17198 0.00030 0.00000 0.00963 0.00979 5.18177 R50 7.55959 0.00005 0.00000 -0.00207 -0.00180 7.55779 R51 5.17905 -0.00069 0.00000 -0.00752 -0.00725 5.17181 R52 8.65332 0.00077 0.00000 0.04701 0.04685 8.70017 R53 8.00842 -0.00006 0.00000 0.00178 0.00169 8.01011 R54 7.78742 -0.00084 0.00000 -0.03678 -0.03697 7.75045 R55 8.35019 -0.00035 0.00000 0.00384 0.00378 8.35397 R56 5.39932 0.00010 0.00000 0.02047 0.02048 5.41980 R57 8.35023 -0.00083 0.00000 -0.03415 -0.03431 8.31591 R58 5.14372 -0.00024 0.00000 0.02099 0.02123 5.16495 R59 5.35523 0.00043 0.00000 0.03150 0.03172 5.38695 R60 7.63509 -0.00119 0.00000 -0.06452 -0.06475 7.57034 R61 4.94354 0.00147 0.00000 -0.03911 -0.03870 4.90485 R62 7.04583 0.00017 0.00000 -0.05203 -0.05259 6.99324 R63 5.10302 -0.00021 0.00000 0.01250 0.01256 5.11558 R64 5.11277 -0.00092 0.00000 0.00983 0.00992 5.12268 R65 5.05956 0.00000 0.00000 -0.00256 -0.00218 5.05738 R66 7.88162 0.00014 0.00000 0.01390 0.01380 7.89542 R67 5.18415 -0.00121 0.00000 -0.00428 -0.00396 5.18019 R68 7.58829 -0.00009 0.00000 -0.01254 -0.01214 7.57615 R69 7.56802 -0.00049 0.00000 -0.01513 -0.01502 7.55301 R70 5.20227 -0.00073 0.00000 -0.01230 -0.01192 5.19035 R71 8.12170 -0.00005 0.00000 0.00695 0.00665 8.12836 R72 8.34525 -0.00031 0.00000 0.00640 0.00647 8.35172 R73 5.44135 0.00013 0.00000 0.03527 0.03542 5.47677 R74 8.28662 -0.00077 0.00000 -0.03149 -0.03144 8.25517 R75 8.24667 -0.00121 0.00000 -0.02897 -0.02899 8.21768 R76 5.05384 0.00009 0.00000 -0.00013 0.00025 5.05410 R77 7.59874 -0.00117 0.00000 -0.06369 -0.06370 7.53505 R78 7.80298 -0.00056 0.00000 -0.01768 -0.01776 7.78522 R79 5.46506 0.00136 0.00000 0.03916 0.03911 5.50417 R80 7.75097 -0.00036 0.00000 -0.01038 -0.01031 7.74065 R81 5.34232 0.00092 0.00000 0.02775 0.02793 5.37025 R82 4.94419 0.00174 0.00000 -0.01738 -0.01679 4.92740 R83 8.56586 0.00060 0.00000 0.07035 0.07021 8.63608 R84 5.35101 0.00053 0.00000 0.03795 0.03797 5.38898 R85 7.42596 -0.00163 0.00000 -0.07410 -0.07437 7.35159 R86 4.95668 0.00194 0.00000 -0.02545 -0.02390 4.93278 R87 7.05706 0.00011 0.00000 -0.04774 -0.04888 7.00818 R88 5.08060 -0.00054 0.00000 0.00008 0.00063 5.08123 R89 7.40356 -0.00138 0.00000 -0.07146 -0.07189 7.33167 R90 5.08057 -0.00002 0.00000 0.00122 0.00169 5.08225 R91 7.67387 -0.00022 0.00000 -0.01544 -0.01555 7.65833 R92 5.49542 0.00126 0.00000 0.05067 0.05046 5.54588 R93 7.60096 -0.00046 0.00000 -0.02584 -0.02588 7.57508 R94 4.93799 0.00121 0.00000 -0.01779 -0.01670 4.92129 R95 5.36125 0.00054 0.00000 0.03255 0.03264 5.39389 R96 5.31399 0.00050 0.00000 0.01117 0.01130 5.32529 R97 7.20256 -0.00205 0.00000 -0.08319 -0.08376 7.11880 R98 7.71089 -0.00033 0.00000 -0.01230 -0.01198 7.69891 R99 5.25786 0.00021 0.00000 -0.02728 -0.02805 5.22980 R100 5.15631 0.00028 0.00000 0.02579 0.02661 5.18292 R101 8.43483 0.00000 0.00000 -0.03102 -0.03202 8.40281 R102 8.65712 0.00051 0.00000 0.03009 0.02983 8.68695 R103 9.09061 0.00090 0.00000 0.05919 0.05884 9.14945 R104 5.01752 0.00001 0.00000 0.00321 0.00383 5.02135 R105 5.24869 -0.00076 0.00000 0.00131 0.00165 5.25034 R106 8.06927 -0.00081 0.00000 -0.02810 -0.02799 8.04128 R107 6.32130 -0.00349 0.00000 -0.13991 -0.13847 6.18283 R108 7.20111 -0.00181 0.00000 -0.08940 -0.08990 7.11121 R109 4.96000 0.00101 0.00000 -0.01277 -0.01275 4.94725 R110 8.10368 0.00016 0.00000 -0.03321 -0.03296 8.07072 R111 6.36083 -0.00281 0.00000 -0.12595 -0.12573 6.23509 R112 7.35016 -0.00070 0.00000 -0.02816 -0.02796 7.32221 R113 5.22911 0.00094 0.00000 0.04554 0.04628 5.27538 R114 8.95981 0.00067 0.00000 0.03808 0.03717 8.99698 R115 9.11387 0.00056 0.00000 0.03421 0.03355 9.14742 R116 8.04626 0.00038 0.00000 -0.00474 -0.00500 8.04126 R117 7.43335 -0.00015 0.00000 -0.00992 -0.00962 7.42373 R118 5.23056 -0.00004 0.00000 0.00700 0.00727 5.23783 R119 5.00206 0.00096 0.00000 0.03800 0.04039 5.04245 R120 5.19665 -0.00009 0.00000 0.00375 0.00373 5.20038 R121 5.09251 -0.00014 0.00000 -0.00684 -0.00606 5.08645 R122 8.46050 0.00051 0.00000 0.01738 0.01679 8.47728 R123 6.01699 -0.00382 0.00000 -0.04282 -0.04284 5.97415 R124 7.91819 -0.00097 0.00000 -0.03030 -0.03026 7.88793 R125 5.07300 -0.00012 0.00000 0.00899 0.00924 5.08224 R126 8.92723 0.00092 0.00000 0.04531 0.04506 8.97228 R127 5.53585 -0.00016 0.00000 0.03812 0.03823 5.57408 R128 8.05123 -0.00171 0.00000 -0.05604 -0.05607 7.99515 R129 5.20639 -0.00080 0.00000 0.00163 0.00163 5.20802 R130 8.52352 0.00046 0.00000 0.01275 0.01246 8.53598 R131 5.23679 -0.00075 0.00000 0.00925 0.00950 5.24629 R132 7.93512 -0.00110 0.00000 -0.05015 -0.05009 7.88503 R133 8.62543 0.00017 0.00000 -0.00450 -0.00468 8.62076 R134 8.46653 0.00003 0.00000 0.01394 0.01368 8.48021 R135 8.61563 0.00034 0.00000 0.01877 0.01847 8.63410 R136 5.04560 0.00055 0.00000 -0.02653 -0.02641 5.01919 R137 5.30396 -0.00003 0.00000 0.01477 0.01590 5.31986 R138 5.29556 -0.00042 0.00000 -0.01147 -0.01060 5.28496 R139 8.02887 -0.00129 0.00000 -0.03660 -0.03642 7.99245 R140 5.23436 0.00045 0.00000 -0.00285 -0.00260 5.23176 R141 9.31668 -0.00012 0.00000 0.03213 0.03153 9.34821 R142 8.10120 -0.00065 0.00000 -0.01540 -0.01561 8.08559 R143 5.04096 0.00109 0.00000 -0.00404 -0.00378 5.03718 R144 5.31368 -0.00003 0.00000 0.00144 0.00134 5.31502 R145 6.85660 -0.00143 0.00000 -0.06912 -0.06905 6.78754 R146 5.10070 -0.00060 0.00000 -0.00437 -0.00420 5.09650 R147 7.91615 -0.00043 0.00000 -0.01992 -0.02014 7.89602 R148 5.08764 0.00078 0.00000 -0.02966 -0.02936 5.05828 R149 5.12406 -0.00051 0.00000 0.00699 0.00751 5.13158 R150 4.96981 -0.00076 0.00000 -0.00227 -0.00187 4.96794 R151 7.76034 0.00039 0.00000 0.00651 0.00638 7.76672 R152 5.14175 0.00102 0.00000 -0.00197 -0.00183 5.13992 R153 7.86489 -0.00059 0.00000 -0.03104 -0.03082 7.83407 R154 7.73542 -0.00070 0.00000 -0.02998 -0.02978 7.70564 R155 5.14325 0.00020 0.00000 -0.00651 -0.00620 5.13705 R156 8.04236 -0.00098 0.00000 -0.02072 -0.02070 8.02166 R157 4.93993 0.00006 0.00000 -0.00285 -0.00262 4.93730 R158 7.01835 -0.00124 0.00000 -0.06757 -0.06747 6.95088 R159 5.38179 -0.00010 0.00000 -0.01404 -0.01396 5.36783 R160 5.09160 -0.00032 0.00000 -0.00289 -0.00271 5.08889 R161 8.93585 0.00055 0.00000 0.03886 0.03866 8.97450 R162 5.38419 -0.00069 0.00000 0.00396 0.00384 5.38803 R163 6.91261 -0.00182 0.00000 -0.07616 -0.07637 6.83624 R164 5.10261 0.00005 0.00000 -0.00677 -0.00645 5.09616 R165 8.01081 -0.00010 0.00000 -0.01463 -0.01512 7.99569 R166 5.03950 -0.00156 0.00000 -0.00613 -0.00558 5.03392 R167 6.72592 -0.00032 0.00000 -0.05632 -0.05686 6.66905 R168 4.93793 0.00185 0.00000 0.00343 0.00359 4.94152 R169 5.11365 -0.00002 0.00000 0.00627 0.00665 5.12029 R170 5.26930 0.00086 0.00000 0.01445 0.01481 5.28411 A1 1.72314 -0.00051 0.00000 -0.02472 -0.02420 1.69895 A2 2.13182 -0.00024 0.00000 -0.00521 -0.00521 2.12661 A3 1.77622 0.00006 0.00000 0.00737 0.00735 1.78357 A4 1.88039 0.00003 0.00000 0.00966 0.00967 1.89006 A5 1.59751 -0.00002 0.00000 -0.00078 -0.00073 1.59679 A6 0.97602 -0.00073 0.00000 -0.03620 -0.03558 0.94044 A7 2.41723 0.00007 0.00000 0.00861 0.00870 2.42593 A8 1.72727 0.00007 0.00000 0.01049 0.01053 1.73781 A9 2.20195 0.00033 0.00000 0.01102 0.01104 2.21299 A10 2.16260 -0.00021 0.00000 -0.01534 -0.01479 2.14781 A11 1.39012 -0.00024 0.00000 -0.00742 -0.00745 1.38268 A12 1.66226 0.00002 0.00000 0.00430 0.00440 1.66666 A13 2.28248 0.00083 0.00000 0.03161 0.03119 2.31367 A14 1.82352 0.00047 0.00000 0.01317 0.01328 1.83680 A15 2.81708 0.00057 0.00000 0.01557 0.01470 2.83178 A16 1.69907 0.00014 0.00000 0.00583 0.00586 1.70493 A17 2.07162 0.00006 0.00000 -0.00094 -0.00094 2.07068 A18 1.86948 0.00052 0.00000 0.02078 0.02055 1.89003 A19 1.58875 -0.00001 0.00000 0.00116 0.00112 1.58987 A20 1.76732 -0.00032 0.00000 -0.00679 -0.00676 1.76056 A21 2.50666 -0.00023 0.00000 -0.00751 -0.00787 2.49879 A22 2.50102 -0.00024 0.00000 -0.00540 -0.00546 2.49556 A23 1.87569 0.00046 0.00000 0.02044 0.02021 1.89590 A24 2.35754 0.00009 0.00000 0.00728 0.00615 2.36369 A25 1.73959 -0.00014 0.00000 0.00150 0.00148 1.74108 A26 1.64377 -0.00051 0.00000 -0.02513 -0.02531 1.61846 A27 1.96327 -0.00052 0.00000 -0.01972 -0.01967 1.94360 A28 1.55333 0.00002 0.00000 -0.00066 -0.00071 1.55262 A29 1.73233 0.00004 0.00000 0.00111 0.00107 1.73341 A30 1.64092 0.00004 0.00000 0.00310 0.00292 1.64384 A31 1.56692 -0.00012 0.00000 -0.00227 -0.00230 1.56462 A32 2.50643 -0.00017 0.00000 -0.00466 -0.00468 2.50175 A33 2.55636 -0.00005 0.00000 0.00465 0.00497 2.56133 A34 1.88224 -0.00028 0.00000 -0.00824 -0.00818 1.87406 A35 2.09100 -0.00038 0.00000 -0.01705 -0.01694 2.07406 A36 1.70667 -0.00035 0.00000 -0.01142 -0.01095 1.69572 A37 1.05292 -0.00053 0.00000 -0.02305 -0.02283 1.03010 A38 1.61516 -0.00011 0.00000 0.00078 0.00082 1.61598 A39 1.63474 0.00013 0.00000 0.01098 0.01118 1.64592 A40 1.58849 0.00019 0.00000 0.00574 0.00556 1.59405 A41 1.48797 -0.00002 0.00000 -0.00681 -0.00692 1.48104 A42 2.08450 0.00006 0.00000 0.00113 0.00103 2.08553 A43 2.21013 -0.00007 0.00000 0.00399 0.00399 2.21412 A44 1.79874 0.00018 0.00000 0.01615 0.01620 1.81494 A45 1.73321 -0.00028 0.00000 -0.01586 -0.01588 1.71733 A46 2.47179 -0.00010 0.00000 -0.00733 -0.00733 2.46446 A47 2.45182 -0.00008 0.00000 -0.00970 -0.00977 2.44205 A48 2.59512 -0.00006 0.00000 0.00172 0.00184 2.59695 A49 1.81682 0.00039 0.00000 0.01575 0.01566 1.83247 A50 2.09912 0.00026 0.00000 0.00934 0.00900 2.10811 A51 1.63806 0.00010 0.00000 0.00010 0.00001 1.63807 A52 2.67633 0.00019 0.00000 0.00488 0.00457 2.68090 A53 2.57627 -0.00007 0.00000 0.00142 0.00140 2.57766 A54 1.84346 0.00026 0.00000 0.01949 0.01952 1.86298 A55 1.92046 -0.00005 0.00000 0.00249 0.00232 1.92277 A56 1.66346 -0.00036 0.00000 -0.01772 -0.01766 1.64580 A57 1.98718 -0.00020 0.00000 -0.01314 -0.01314 1.97404 A58 1.95141 -0.00026 0.00000 -0.01059 -0.01045 1.94096 A59 1.50327 -0.00008 0.00000 -0.00356 -0.00358 1.49969 A60 1.51291 -0.00005 0.00000 -0.00161 -0.00160 1.51130 A61 2.05449 0.00002 0.00000 -0.00024 -0.00026 2.05423 A62 2.14075 -0.00003 0.00000 0.00211 0.00210 2.14284 A63 2.54271 -0.00002 0.00000 0.00136 0.00138 2.54409 A64 1.64831 0.00008 0.00000 0.00293 0.00296 1.65127 A65 1.58735 0.00008 0.00000 0.00177 0.00176 1.58911 A66 2.22838 0.00024 0.00000 0.00973 0.00978 2.23816 A67 1.56902 -0.00015 0.00000 -0.00458 -0.00461 1.56441 A68 1.79598 0.00022 0.00000 0.01081 0.01075 1.80673 A69 2.48903 -0.00017 0.00000 -0.00871 -0.00874 2.48029 A70 2.56148 -0.00007 0.00000 -0.00124 -0.00123 2.56025 A71 1.88708 -0.00015 0.00000 -0.00429 -0.00426 1.88282 A72 2.50311 -0.00013 0.00000 -0.00484 -0.00487 2.49824 A73 1.55122 -0.00004 0.00000 -0.00230 -0.00227 1.54895 A74 1.58319 0.00024 0.00000 0.00589 0.00574 1.58893 A75 2.11172 0.00021 0.00000 0.00863 0.00844 2.12016 A76 2.11472 -0.00020 0.00000 -0.00864 -0.00859 2.10612 A77 1.88647 -0.00022 0.00000 -0.00871 -0.00868 1.87779 A78 1.21168 -0.00030 0.00000 -0.01175 -0.01169 1.19999 A79 2.09351 -0.00013 0.00000 -0.00683 -0.00679 2.08672 A80 2.06368 -0.00001 0.00000 -0.00010 -0.00009 2.06359 A81 2.07446 0.00006 0.00000 0.00011 0.00003 2.07448 A82 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0.02036 1.14019 D1854 -2.87813 0.00043 0.00000 0.01138 0.01148 -2.86664 D1855 -2.54345 0.00049 0.00000 0.01964 0.01970 -2.52375 D1856 2.11159 0.00055 0.00000 0.01038 0.01050 2.12209 D1857 0.51045 -0.00022 0.00000 -0.00115 -0.00117 0.50928 D1858 1.40906 -0.00040 0.00000 -0.00967 -0.00961 1.39945 D1859 0.03316 0.00009 0.00000 0.00306 0.00306 0.03622 D1860 2.16932 -0.00036 0.00000 -0.00999 -0.00987 2.15945 D1861 -0.90647 0.00015 0.00000 0.00849 0.00843 -0.89804 D1862 -0.00786 -0.00003 0.00000 -0.00002 -0.00001 -0.00787 D1863 -1.38376 0.00046 0.00000 0.01270 0.01266 -1.37110 D1864 0.75240 0.00000 0.00000 -0.00034 -0.00028 0.75213 D1865 0.02910 0.00015 0.00000 0.00491 0.00489 0.03399 D1866 0.92771 -0.00003 0.00000 -0.00360 -0.00354 0.92416 D1867 -0.44819 0.00046 0.00000 0.00912 0.00913 -0.43907 D1868 1.68797 0.00001 0.00000 -0.00392 -0.00381 1.68416 D1869 -1.66710 0.00020 0.00000 0.00780 0.00769 -1.65940 D1870 -0.76849 0.00002 0.00000 -0.00071 -0.00074 -0.76923 D1871 -2.14439 0.00051 0.00000 0.01201 0.01193 -2.13246 D1872 -0.00822 0.00005 0.00000 -0.00103 -0.00101 -0.00923 D1873 1.02799 -0.00013 0.00000 -0.00060 -0.00057 1.02742 D1874 0.38843 0.00031 0.00000 0.01442 0.01442 0.40285 D1875 0.02951 -0.00004 0.00000 0.00057 0.00061 0.03012 D1876 -1.75391 -0.00060 0.00000 -0.01029 -0.01049 -1.76440 D1877 1.66889 -0.00039 0.00000 -0.00834 -0.00831 1.66059 D1878 1.02932 0.00006 0.00000 0.00668 0.00669 1.03601 D1879 0.67041 -0.00030 0.00000 -0.00717 -0.00713 0.66328 D1880 -1.11301 -0.00085 0.00000 -0.01803 -0.01823 -1.13123 D1881 0.57212 -0.00033 0.00000 -0.00554 -0.00547 0.56665 D1882 -0.06744 0.00011 0.00000 0.00948 0.00952 -0.05792 D1883 -0.42636 -0.00024 0.00000 -0.00436 -0.00429 -0.43065 D1884 -2.20978 -0.00079 0.00000 -0.01522 -0.01540 -2.22517 D1885 -0.96744 -0.00021 0.00000 -0.00779 -0.00770 -0.97514 D1886 -1.60701 0.00023 0.00000 0.00723 0.00729 -1.59972 D1887 -1.96592 -0.00012 0.00000 -0.00662 -0.00652 -1.97244 D1888 2.53385 -0.00067 0.00000 -0.01748 -0.01763 2.51622 D1889 -0.66791 -0.00013 0.00000 -0.00166 -0.00160 -0.66951 D1890 -1.30748 0.00031 0.00000 0.01336 0.01339 -1.29408 D1891 -1.66639 -0.00004 0.00000 -0.00048 -0.00042 -1.66681 D1892 2.83338 -0.00060 0.00000 -0.01134 -0.01152 2.82186 D1893 1.59022 -0.00028 0.00000 -0.01365 -0.01381 1.57642 D1894 0.03271 0.00008 0.00000 0.00388 0.00390 0.03661 D1895 0.64306 -0.00014 0.00000 0.00172 0.00177 0.64483 D1896 -0.25874 0.00023 0.00000 0.01393 0.01399 -0.24475 D1897 0.96831 0.00011 0.00000 0.00181 0.00185 0.97016 D1898 -1.69480 0.00002 0.00000 0.00385 0.00386 -1.69094 D1899 -1.45770 0.00011 0.00000 0.00857 0.00866 -1.44905 D1900 -1.53790 -0.00002 0.00000 0.00021 0.00023 -1.53767 D1901 -0.92756 -0.00024 0.00000 -0.00195 -0.00189 -0.92945 D1902 -1.82935 0.00013 0.00000 0.01026 0.01033 -1.81902 D1903 -0.60230 0.00001 0.00000 -0.00186 -0.00181 -0.60411 D1904 3.01777 -0.00008 0.00000 0.00019 0.00020 3.01797 D1905 -3.02832 0.00001 0.00000 0.00491 0.00499 -3.02332 D1906 -1.71517 0.00002 0.00000 -0.00292 -0.00297 -1.71814 D1907 -1.10483 -0.00020 0.00000 -0.00508 -0.00510 -1.10992 D1908 -2.00662 0.00017 0.00000 0.00713 0.00713 -1.99950 D1909 -0.77958 0.00005 0.00000 -0.00499 -0.00501 -0.78459 D1910 2.84050 -0.00004 0.00000 -0.00294 -0.00300 2.83750 D1911 3.07760 0.00005 0.00000 0.00178 0.00179 3.07939 D1912 -0.45876 0.00025 0.00000 0.00559 0.00554 -0.45322 D1913 0.15159 0.00004 0.00000 0.00343 0.00341 0.15500 D1914 -0.75021 0.00040 0.00000 0.01564 0.01564 -0.73458 D1915 0.47684 0.00028 0.00000 0.00352 0.00350 0.48034 D1916 -2.18627 0.00019 0.00000 0.00556 0.00551 -2.18076 D1917 -1.94917 0.00029 0.00000 0.01028 0.01030 -1.93888 D1918 0.54179 0.00029 0.00000 0.01164 0.01155 0.55334 D1919 1.15214 0.00007 0.00000 0.00948 0.00942 1.16156 D1920 0.25034 0.00044 0.00000 0.02169 0.02164 0.27198 D1921 1.47739 0.00032 0.00000 0.00957 0.00950 1.48689 D1922 -1.18572 0.00023 0.00000 0.01161 0.01151 -1.17420 D1923 -0.94862 0.00032 0.00000 0.01634 0.01630 -0.93232 D1924 -0.98494 -0.00007 0.00000 -0.00323 -0.00328 -0.98822 D1925 0.09525 -0.00022 0.00000 -0.01264 -0.01266 0.08259 D1926 -0.61192 0.00010 0.00000 0.00323 0.00326 -0.60867 D1927 -0.03868 -0.00006 0.00000 -0.00267 -0.00270 -0.04138 D1928 1.44556 -0.00029 0.00000 -0.01025 -0.01028 1.43528 D1929 1.62373 -0.00006 0.00000 -0.00392 -0.00391 1.61982 D1930 -0.40108 -0.00010 0.00000 0.00106 0.00104 -0.40004 D1931 0.67912 -0.00025 0.00000 -0.00835 -0.00835 0.67077 D1932 -0.02806 0.00007 0.00000 0.00752 0.00757 -0.02049 D1933 0.54518 -0.00009 0.00000 0.00162 0.00161 0.54679 D1934 2.02942 -0.00033 0.00000 -0.00596 -0.00597 2.02345 D1935 2.20759 -0.00009 0.00000 0.00037 0.00041 2.20800 D1936 -1.48019 -0.00014 0.00000 -0.01198 -0.01192 -1.49211 D1937 -0.40000 -0.00029 0.00000 -0.02139 -0.02130 -0.42130 D1938 -1.10717 0.00003 0.00000 -0.00552 -0.00539 -1.11256 D1939 -0.53393 -0.00013 0.00000 -0.01142 -0.01134 -0.54527 D1940 0.95031 -0.00037 0.00000 -0.01900 -0.01893 0.93139 D1941 1.12848 -0.00013 0.00000 -0.01267 -0.01255 1.11593 D1942 0.61108 0.00010 0.00000 0.00151 0.00143 0.61251 D1943 1.69127 -0.00005 0.00000 -0.00790 -0.00795 1.68332 D1944 0.98410 0.00027 0.00000 0.00797 0.00796 0.99206 D1945 1.55734 0.00011 0.00000 0.00207 0.00201 1.55935 D1946 3.04158 -0.00012 0.00000 -0.00551 -0.00558 3.03600 D1947 -3.06344 0.00011 0.00000 0.00082 0.00080 -3.06264 D1948 0.75074 0.00012 0.00000 0.00133 0.00132 0.75206 D1949 1.83093 -0.00003 0.00000 -0.00808 -0.00806 1.82287 D1950 1.12376 0.00029 0.00000 0.00779 0.00786 1.13161 D1951 1.69700 0.00014 0.00000 0.00189 0.00190 1.69890 D1952 -3.10195 -0.00010 0.00000 -0.00569 -0.00568 -3.10763 D1953 -2.92378 0.00013 0.00000 0.00064 0.00069 -2.92309 D1954 1.04558 -0.00069 0.00000 -0.01434 -0.01453 1.03105 D1955 1.61714 -0.00025 0.00000 -0.01294 -0.01307 1.60407 D1956 0.95997 -0.00047 0.00000 -0.00522 -0.00520 0.95476 D1957 1.53152 -0.00003 0.00000 -0.00381 -0.00374 1.52778 D1958 -0.21681 -0.00076 0.00000 -0.01736 -0.01709 -0.23390 D1959 0.35474 -0.00032 0.00000 -0.01596 -0.01563 0.33912 D1960 -0.95560 -0.00074 0.00000 -0.01582 -0.01566 -0.97126 D1961 -0.38404 -0.00030 0.00000 -0.01442 -0.01420 -0.39824 D1962 -0.60884 -0.00057 0.00000 -0.00745 -0.00742 -0.61626 D1963 -0.03728 -0.00013 0.00000 -0.00605 -0.00596 -0.04324 D1964 -1.46362 -0.00037 0.00000 0.00305 0.00312 -1.46050 D1965 -0.89207 0.00007 0.00000 0.00445 0.00459 -0.88748 D1966 -1.34181 -0.00047 0.00000 -0.02878 -0.02872 -1.37053 D1967 -1.80714 -0.00021 0.00000 -0.01404 -0.01392 -1.82106 D1968 -0.83590 -0.00042 0.00000 -0.02073 -0.02058 -0.85648 D1969 0.38395 -0.00062 0.00000 -0.02563 -0.02551 0.35844 D1970 1.01043 -0.00011 0.00000 -0.01411 -0.01396 0.99648 D1971 -0.11890 -0.00013 0.00000 -0.02112 -0.02120 -0.14010 D1972 -0.58422 0.00013 0.00000 -0.00638 -0.00640 -0.59063 D1973 0.38701 -0.00009 0.00000 -0.01307 -0.01306 0.37396 D1974 1.60686 -0.00028 0.00000 -0.01797 -0.01799 1.58887 D1975 2.23335 0.00023 0.00000 -0.00646 -0.00644 2.22691 D1976 -1.19752 -0.00018 0.00000 -0.01700 -0.01698 -1.21451 D1977 -1.66285 0.00008 0.00000 -0.00226 -0.00218 -1.66504 D1978 -0.69161 -0.00013 0.00000 -0.00895 -0.00884 -0.70045 D1979 0.52824 -0.00033 0.00000 -0.01385 -0.01378 0.51446 D1980 1.15472 0.00018 0.00000 -0.00233 -0.00222 1.15250 D1981 0.75137 0.00037 0.00000 0.00787 0.00816 0.75954 D1982 0.28605 0.00063 0.00000 0.02261 0.02296 0.30901 D1983 1.25729 0.00042 0.00000 0.01592 0.01631 1.27359 D1984 2.47714 0.00022 0.00000 0.01103 0.01137 2.48851 D1985 3.10362 0.00073 0.00000 0.02254 0.02293 3.12655 D1986 0.38742 -0.00011 0.00000 -0.01371 -0.01378 0.37364 D1987 -0.07791 0.00015 0.00000 0.00103 0.00101 -0.07689 D1988 0.89333 -0.00006 0.00000 -0.00566 -0.00564 0.88769 D1989 2.11318 -0.00026 0.00000 -0.01055 -0.01058 2.10261 D1990 2.73966 0.00026 0.00000 0.00096 0.00098 2.74064 D1991 -2.97011 0.00062 0.00000 0.03418 0.03488 -2.93523 D1992 -1.72452 0.00084 0.00000 0.04085 0.04048 -1.68404 D1993 3.10497 0.00006 0.00000 0.00264 0.00265 3.10762 D1994 1.81147 -0.00045 0.00000 -0.02000 -0.01997 1.79150 D1995 -1.90462 0.00083 0.00000 0.03439 0.03507 -1.86955 D1996 0.68021 0.00000 0.00000 0.00153 0.00144 0.68165 D1997 -3.02762 -0.00016 0.00000 -0.01000 -0.01004 -3.03766 D1998 2.56276 -0.00035 0.00000 -0.00898 -0.00903 2.55373 D1999 1.43952 0.00016 0.00000 0.01158 0.01150 1.45102 D2000 1.63329 -0.00017 0.00000 -0.00292 -0.00300 1.63029 D2001 -0.06059 -0.00007 0.00000 -0.00305 -0.00308 -0.06368 D2002 2.51476 -0.00023 0.00000 -0.01457 -0.01456 2.50020 D2003 1.82196 -0.00043 0.00000 -0.01356 -0.01355 1.80841 D2004 0.69871 0.00008 0.00000 0.00700 0.00698 0.70569 D2005 0.89248 -0.00024 0.00000 -0.00750 -0.00752 0.88497 D2006 -2.53507 0.00030 0.00000 0.00814 0.00809 -2.52698 D2007 0.04029 0.00013 0.00000 -0.00338 -0.00339 0.03689 D2008 -0.65252 -0.00006 0.00000 -0.00237 -0.00238 -0.65490 D2009 -1.77576 0.00045 0.00000 0.01820 0.01815 -1.75761 D2010 -1.58199 0.00013 0.00000 0.00369 0.00365 -1.57834 D2011 -1.79418 0.00020 0.00000 0.01010 0.01006 -1.78412 D2012 0.78118 0.00004 0.00000 -0.00142 -0.00142 0.77976 D2013 0.08837 -0.00015 0.00000 -0.00041 -0.00041 0.08797 D2014 -1.03487 0.00035 0.00000 0.02015 0.02013 -1.01475 D2015 -0.84110 0.00003 0.00000 0.00565 0.00563 -0.83548 D2016 -0.83445 -0.00031 0.00000 -0.01321 -0.01315 -0.84760 D2017 1.74091 -0.00047 0.00000 -0.02474 -0.02463 1.71627 D2018 1.04810 -0.00066 0.00000 -0.02372 -0.02362 1.02448 D2019 -0.07514 -0.00015 0.00000 -0.00316 -0.00309 -0.07823 D2020 0.11863 -0.00048 0.00000 -0.01767 -0.01759 0.10104 D2021 -1.00121 0.00013 0.00000 0.00710 0.00709 -0.99412 D2022 1.57415 -0.00003 0.00000 -0.00442 -0.00439 1.56976 D2023 0.88135 -0.00022 0.00000 -0.00341 -0.00338 0.87796 D2024 -0.24190 0.00029 0.00000 0.01715 0.01715 -0.22475 D2025 -0.04813 -0.00004 0.00000 0.00265 0.00265 -0.04548 D2026 -0.71098 -0.00033 0.00000 -0.01235 -0.01247 -0.72345 D2027 0.26823 -0.00020 0.00000 -0.00883 -0.00898 0.25925 D2028 3.09232 -0.00024 0.00000 -0.00998 -0.01009 3.08223 D2029 -2.47800 -0.00002 0.00000 0.00043 0.00032 -2.47768 D2030 -1.38423 -0.00038 0.00000 -0.01587 -0.01601 -1.40024 D2031 -1.56852 -0.00008 0.00000 -0.00159 -0.00174 -1.57025 D2032 0.90719 -0.00009 0.00000 -0.00488 -0.00502 0.90217 D2033 2.64311 -0.00035 0.00000 -0.01528 -0.01548 2.62763 D2034 1.44480 -0.00038 0.00000 -0.01528 -0.01542 1.42938 D2035 0.00680 -0.00002 0.00000 -0.00327 -0.00329 0.00351 D2036 0.98601 0.00010 0.00000 0.00025 0.00020 0.98621 D2037 -2.47308 0.00006 0.00000 -0.00090 -0.00090 -2.47399 D2038 -1.76022 0.00028 0.00000 0.00951 0.00950 -1.75072 D2039 -0.66645 -0.00007 0.00000 -0.00679 -0.00682 -0.67328 D2040 -0.85074 0.00023 0.00000 0.00749 0.00745 -0.84329 D2041 1.62497 0.00021 0.00000 0.00420 0.00416 1.62913 D2042 -2.92229 -0.00005 0.00000 -0.00620 -0.00630 -2.92859 D2043 2.16258 -0.00007 0.00000 -0.00620 -0.00624 2.15634 D2044 2.56317 0.00010 0.00000 0.00348 0.00345 2.56663 D2045 -2.74080 0.00022 0.00000 0.00700 0.00694 -2.73386 D2046 0.08328 0.00018 0.00000 0.00585 0.00584 0.08912 D2047 0.79615 0.00040 0.00000 0.01627 0.01624 0.81239 D2048 1.88992 0.00005 0.00000 -0.00003 -0.00008 1.88984 D2049 1.70563 0.00035 0.00000 0.01424 0.01419 1.71982 D2050 -2.10185 0.00033 0.00000 0.01095 0.01091 -2.09094 D2051 -0.36592 0.00007 0.00000 0.00056 0.00045 -0.36548 D2052 -1.56424 0.00005 0.00000 0.00056 0.00051 -1.56373 D2053 1.80364 -0.00017 0.00000 -0.00686 -0.00697 1.79667 D2054 2.78285 -0.00005 0.00000 -0.00334 -0.00348 2.77937 D2055 -0.67625 -0.00009 0.00000 -0.00450 -0.00458 -0.68083 D2056 0.03661 0.00013 0.00000 0.00592 0.00582 0.04244 D2057 1.13038 -0.00022 0.00000 -0.01038 -0.01050 1.11988 D2058 0.94610 0.00008 0.00000 0.00390 0.00377 0.94987 D2059 -2.86138 0.00006 0.00000 0.00061 0.00049 -2.86090 D2060 -1.12546 -0.00020 0.00000 -0.00979 -0.00997 -1.13543 D2061 -2.32378 -0.00022 0.00000 -0.00979 -0.00991 -2.33369 D2062 0.79294 0.00032 0.00000 0.01191 0.01195 0.80489 D2063 1.77215 0.00044 0.00000 0.01542 0.01544 1.78759 D2064 -1.68695 0.00040 0.00000 0.01427 0.01434 -1.67261 D2065 -0.97408 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-0.71206 D2842 0.76544 0.00015 0.00000 0.00454 0.00455 0.76998 D2843 1.05901 0.00022 0.00000 0.01234 0.01241 1.07141 D2844 -1.01882 -0.00009 0.00000 -0.00976 -0.00987 -1.02868 D2845 1.61434 0.00000 0.00000 -0.00100 -0.00109 1.61324 D2846 -0.01637 -0.00002 0.00000 0.00286 0.00283 -0.01354 D2847 2.88897 0.00000 0.00000 0.00352 0.00351 2.89248 D2848 2.28193 0.00001 0.00000 -0.00597 -0.00608 2.27585 D2849 0.69876 0.00052 0.00000 0.02165 0.02186 0.72062 D2850 1.17526 -0.00005 0.00000 -0.00026 -0.00025 1.17501 D2851 -1.20783 0.00002 0.00000 0.00235 0.00234 -1.20548 D2852 1.69752 0.00004 0.00000 0.00300 0.00302 1.70054 D2853 1.09047 0.00005 0.00000 -0.00649 -0.00657 1.08390 D2854 -0.49270 0.00057 0.00000 0.02114 0.02138 -0.47132 D2855 -0.01619 -0.00001 0.00000 -0.00077 -0.00074 -0.01693 D2856 -2.29090 0.00012 0.00000 0.00683 0.00688 -2.28401 D2857 0.61445 0.00013 0.00000 0.00749 0.00756 0.62201 D2858 0.00740 0.00014 0.00000 -0.00200 -0.00203 0.00537 D2859 -1.57577 0.00066 0.00000 0.02562 0.02592 -1.54985 D2860 -1.09927 0.00009 0.00000 0.00371 0.00380 -1.09546 D2861 -2.89520 -0.00015 0.00000 -0.00044 -0.00046 -2.89565 D2862 0.01015 -0.00013 0.00000 0.00021 0.00022 0.01037 D2863 -0.59690 -0.00012 0.00000 -0.00928 -0.00937 -0.60626 D2864 -2.18007 0.00039 0.00000 0.01835 0.01858 -2.16149 D2865 -1.70356 -0.00018 0.00000 -0.00356 -0.00354 -1.70710 D2866 -0.66739 -0.00046 0.00000 -0.00527 -0.00536 -0.67276 D2867 2.23795 -0.00045 0.00000 -0.00462 -0.00469 2.23327 D2868 1.63091 -0.00044 0.00000 -0.01411 -0.01428 1.61663 D2869 0.04774 0.00008 0.00000 0.01351 0.01367 0.06141 D2870 0.52424 -0.00049 0.00000 -0.00839 -0.00845 0.51579 D2871 1.81356 0.00003 0.00000 -0.00362 -0.00363 1.80993 D2872 0.38463 -0.00029 0.00000 -0.00720 -0.00698 0.37765 D2873 -0.21562 -0.00023 0.00000 -0.00619 -0.00602 -0.22164 D2874 1.45595 -0.00010 0.00000 -0.00284 -0.00271 1.45324 D2875 0.85570 -0.00004 0.00000 -0.00183 -0.00175 0.85395 D2876 -0.07350 -0.00018 0.00000 -0.00548 -0.00536 -0.07886 D2877 -0.67375 -0.00012 0.00000 -0.00447 -0.00440 -0.67815 D2878 -0.36838 -0.00023 0.00000 -0.01562 -0.01542 -0.38380 D2879 -0.96863 -0.00017 0.00000 -0.01461 -0.01446 -0.98310 D2880 -0.94350 -0.00014 0.00000 0.00416 0.00435 -0.93915 D2881 -1.54375 -0.00007 0.00000 0.00517 0.00531 -1.53844 D2882 1.74160 0.00008 0.00000 0.01129 0.01164 1.75323 D2883 1.14135 0.00014 0.00000 0.01230 0.01260 1.15394 D2884 -1.60807 0.00046 0.00000 0.02226 0.02204 -1.58603 D2885 0.03436 0.00009 0.00000 0.00282 0.00286 0.03722 D2886 0.84011 -0.00002 0.00000 -0.00123 -0.00123 0.83889 D2887 1.72505 -0.00014 0.00000 -0.00688 -0.00683 1.71821 D2888 0.72100 0.00039 0.00000 0.01639 0.01645 0.73746 D2889 2.50454 -0.00014 0.00000 -0.00371 -0.00367 2.50087 D2890 -0.66560 -0.00012 0.00000 -0.00919 -0.00915 -0.67475 D2891 0.14016 -0.00022 0.00000 -0.01324 -0.01324 0.12691 D2892 1.02509 -0.00035 0.00000 -0.01889 -0.01885 1.00624 D2893 0.02105 0.00019 0.00000 0.00438 0.00443 0.02548 D2894 1.80458 -0.00034 0.00000 -0.01572 -0.01569 1.78889 D2895 -1.79354 0.00023 0.00000 0.01078 0.01081 -1.78273 D2896 -0.98779 0.00012 0.00000 0.00673 0.00672 -0.98107 D2897 -0.10285 0.00000 0.00000 0.00108 0.00112 -0.10174 D2898 -1.10690 0.00053 0.00000 0.02434 0.02440 -1.08250 D2899 0.67664 0.00001 0.00000 0.00425 0.00428 0.68092 D2900 -0.88795 0.00017 0.00000 0.00690 0.00693 -0.88102 D2901 -0.08219 0.00006 0.00000 0.00285 0.00284 -0.07936 D2902 0.80274 -0.00006 0.00000 -0.00280 -0.00277 0.79997 D2903 -0.20130 0.00047 0.00000 0.02047 0.02051 -0.18079 D2904 1.58223 -0.00006 0.00000 0.00037 0.00039 1.58262 D2905 -2.52071 0.00010 0.00000 0.00760 0.00761 -2.51310 D2906 -1.71495 -0.00001 0.00000 0.00355 0.00352 -1.71144 D2907 -0.83002 -0.00013 0.00000 -0.00211 -0.00209 -0.83211 D2908 -1.83406 0.00040 0.00000 0.02116 0.02119 -1.81287 D2909 -0.05053 -0.00012 0.00000 0.00106 0.00107 -0.04946 D2910 -0.32330 0.00002 0.00000 0.00700 0.00690 -0.31640 D2911 -1.45889 -0.00004 0.00000 0.00111 0.00104 -1.45786 D2912 0.88371 -0.00027 0.00000 -0.00547 -0.00554 0.87817 D2913 0.35455 0.00013 0.00000 0.01218 0.01210 0.36665 D2914 0.05508 -0.00002 0.00000 0.00320 0.00316 0.05824 D2915 -1.71623 -0.00036 0.00000 -0.01152 -0.01180 -1.72803 D2916 0.32501 0.00016 0.00000 0.00702 0.00699 0.33201 D2917 -0.81058 0.00009 0.00000 0.00113 0.00113 -0.80945 D2918 1.53202 -0.00014 0.00000 -0.00545 -0.00544 1.52657 D2919 1.00286 0.00027 0.00000 0.01220 0.01219 1.01505 D2920 0.70339 0.00011 0.00000 0.00322 0.00325 0.70664 D2921 -1.06792 -0.00022 0.00000 -0.01150 -0.01170 -1.07962 D2922 1.53842 -0.00030 0.00000 -0.01119 -0.01115 1.52727 Item Value Threshold Converged? Maximum Force 0.003821 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.214673 0.001800 NO RMS Displacement 0.008728 0.001200 NO Predicted change in Energy=-1.219212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.398286 3.533248 -2.227870 2 34 0 -1.591804 3.812219 -2.744648 3 48 0 -1.646758 5.010429 -0.279546 4 48 0 -1.370780 1.095307 -2.331791 5 34 0 -4.610425 5.464125 -0.488965 6 34 0 -5.659509 1.177256 -2.488601 7 48 0 -4.543601 3.770454 1.553472 8 48 0 -4.992289 -0.012895 -0.024709 9 34 0 -1.862463 4.139368 2.311109 10 34 0 -2.107033 -0.021917 0.051236 11 48 0 -1.439451 1.473691 2.266348 12 34 0 -5.862310 1.522618 2.141080 13 48 0 -4.684826 0.041190 4.113170 14 34 0 -5.831286 -2.679735 0.123750 15 34 0 -1.928908 0.411676 4.740745 16 48 0 -1.423714 -2.669376 0.258624 17 48 0 -1.366370 -2.183537 4.407962 18 34 0 -1.948876 -4.040520 2.573481 19 34 0 -5.307005 -2.365644 4.859384 20 48 0 -4.688771 -3.289774 2.500855 21 48 0 -4.535161 -3.644798 -2.052758 22 34 0 -1.778501 -4.354510 -1.881084 23 48 0 -1.291609 -2.824429 -4.037891 24 34 0 -4.998686 -3.113474 -4.566042 25 48 0 -4.465338 -0.596402 -4.163652 26 34 0 -1.682860 -0.246018 -4.694897 27 48 0 1.585137 3.833788 -2.493947 28 34 0 4.371717 4.011096 -2.874452 29 48 0 4.497500 5.018062 -0.418678 30 48 0 4.769797 1.293149 -2.457829 31 34 0 1.258251 5.455709 -0.275495 32 34 0 1.476404 1.093787 -2.440299 33 48 0 1.732528 4.053672 1.944741 34 48 0 2.077860 0.016539 0.019551 35 34 0 4.871475 4.397415 2.097017 36 34 0 5.027244 0.056277 0.031542 37 48 0 5.211180 1.768160 2.258803 38 34 0 1.427483 1.406527 2.308718 39 48 0 2.067314 0.089313 4.535996 40 34 0 1.474286 -2.679810 0.289347 41 34 0 4.833304 0.563708 4.722795 42 48 0 5.214701 -2.729129 0.198264 43 48 0 4.961441 -2.016972 4.238134 44 34 0 4.867011 -4.022130 2.565809 45 34 0 1.457555 -2.486198 5.054145 46 48 0 2.052223 -3.668348 2.708781 47 48 0 2.035438 -3.975201 -2.030369 48 34 0 4.861498 -4.346188 -1.958150 49 48 0 4.756624 -2.664433 -4.021330 50 34 0 1.564734 -3.227116 -4.578190 51 48 0 1.974530 -0.549535 -4.513036 52 34 0 4.729080 -0.171594 -4.810572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0057902 0.0045490 0.0045340 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8884.7256549479 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31444 LenP2D= 64847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.86960509 A.U. after 12 cycles Convg = 0.5240D-08 -V/T = 2.3052 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31444 LenP2D= 64847. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.008165699 0.003431137 -0.002072347 2 34 -0.003172991 0.000274750 0.009129433 3 48 0.001411129 0.001236687 -0.006873486 4 48 -0.002906305 -0.003415605 -0.004009019 5 34 0.006578532 -0.006910383 0.004910024 6 34 0.000281611 -0.002642821 0.003905327 7 48 0.001476611 0.005452856 -0.000950068 8 48 -0.000887674 0.001361692 -0.007121587 9 34 0.000696357 -0.002053636 0.006346334 10 34 0.000063183 -0.001224588 0.000547927 11 48 0.004157368 0.004084035 -0.003446787 12 34 0.000785187 -0.000730699 0.002971293 13 48 0.000037206 -0.003234267 0.001671411 14 34 -0.001253381 -0.000820107 0.004305929 15 34 -0.000128084 -0.001091329 0.002519124 16 48 -0.003471596 0.006458919 -0.002794155 17 48 -0.000431170 -0.002241130 -0.006698109 18 34 -0.001022704 -0.001206503 0.004501397 19 34 0.003004994 0.006678071 0.000267546 20 48 -0.001712856 -0.001411835 0.000464328 21 48 0.004624053 0.002448401 -0.000096856 22 34 0.000062268 -0.001272255 0.004165949 23 48 0.002312124 0.001350548 -0.008032829 24 34 -0.007200694 -0.000968701 0.003502202 25 48 0.002694100 -0.001809606 0.000070868 26 34 -0.001187355 -0.000421103 0.004021858 27 48 0.005898024 -0.001364857 -0.007712390 28 34 -0.000914994 0.001176302 0.002880948 29 48 -0.005230943 0.001427034 -0.008533694 30 48 -0.001322724 -0.005930201 -0.004280228 31 34 0.001607573 -0.002798694 0.009017873 32 34 0.005382875 0.008290336 0.006922360 33 48 -0.001594644 -0.004776875 0.002518145 34 48 0.000017058 0.002223262 0.002129536 35 34 0.005320658 0.000974884 -0.007066732 36 34 -0.000058778 0.000114357 0.000444186 37 48 -0.001794804 0.003307330 -0.005531017 38 34 -0.004308353 -0.004493070 0.001637228 39 48 -0.000608143 0.004730203 -0.000770731 40 34 -0.001606261 -0.005712802 0.000711385 41 34 0.000335189 0.002003026 0.002153106 42 48 -0.001401538 -0.001353972 -0.005785087 43 48 0.000680446 -0.002667653 -0.002381673 44 34 0.000578711 0.002912415 0.001678772 45 34 0.000146129 -0.000012420 0.004338011 46 48 0.004539056 0.000371345 0.000229080 47 48 -0.000156050 -0.000895067 -0.000918691 48 34 -0.000927119 -0.001888648 -0.000407270 49 48 0.001592330 0.005240344 -0.003576681 50 34 -0.000555959 -0.000085031 0.004675709 51 48 -0.002859684 0.000915103 -0.005072790 52 34 0.000597728 -0.003029178 0.001494938 ------------------------------------------------------------------- Cartesian Forces: Max 0.009129433 RMS 0.003608471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004815113 RMS 0.000328041 Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -1.27D-02 DEPred=-1.22D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 8.64D-01 DXNew= 5.0454D+00 2.5908D+00 Trust test= 1.04D+00 RLast= 8.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00324 0.00590 0.00800 0.00979 0.01371 Eigenvalues --- 0.01420 0.01524 0.01568 0.01644 0.01713 Eigenvalues --- 0.01763 0.01814 0.01847 0.01888 0.01937 Eigenvalues --- 0.02011 0.02085 0.02108 0.02125 0.02165 Eigenvalues --- 0.02183 0.02247 0.02248 0.02312 0.02335 Eigenvalues --- 0.02399 0.02429 0.02497 0.02522 0.02576 Eigenvalues --- 0.02646 0.02688 0.02707 0.02779 0.02851 Eigenvalues --- 0.02899 0.02962 0.03041 0.03057 0.03083 Eigenvalues --- 0.03125 0.03185 0.03249 0.03321 0.03391 Eigenvalues --- 0.03492 0.03528 0.03588 0.03660 0.03683 Eigenvalues --- 0.03814 0.03894 0.03952 0.03983 0.04100 Eigenvalues --- 0.04163 0.04212 0.04399 0.04465 0.04539 Eigenvalues --- 0.04712 0.04945 0.05184 0.05214 0.05415 Eigenvalues --- 0.05510 0.05692 0.05792 0.05933 0.06076 Eigenvalues --- 0.06304 0.06311 0.06450 0.06644 0.06906 Eigenvalues --- 0.07289 0.07698 0.09418 0.10842 0.11416 Eigenvalues --- 0.12578 0.13076 0.13502 0.13613 0.13693 Eigenvalues --- 0.14455 0.14775 0.14983 0.15205 0.15736 Eigenvalues --- 0.15838 0.16211 0.16408 0.16796 0.17149 Eigenvalues --- 0.17277 0.17592 0.17733 0.17880 0.18320 Eigenvalues --- 0.18493 0.18647 0.18933 0.19057 0.19323 Eigenvalues --- 0.19465 0.19712 0.20051 0.20266 0.20698 Eigenvalues --- 0.21121 0.21376 0.21506 0.21566 0.22152 Eigenvalues --- 0.22321 0.22407 0.22523 0.22754 0.23046 Eigenvalues --- 0.23584 0.23765 0.24251 0.24350 0.24479 Eigenvalues --- 0.24749 0.25225 0.25499 0.25847 0.25991 Eigenvalues --- 0.26878 0.27007 0.27251 0.27812 0.27901 Eigenvalues --- 0.28098 0.28381 0.28784 0.29073 0.29235 Eigenvalues --- 0.29471 0.29729 0.29976 0.31012 0.31126 Eigenvalues --- 0.31423 0.32242 0.34650 0.37036 0.55118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.61391739D-03. Matrix for removal 1 Erem= -1491.80389605937 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.28578682D-02 EMin= 3.23766933D-03 Iteration 1 RMS(Cart)= 0.00905298 RMS(Int)= 0.00023503 Iteration 2 RMS(Cart)= 0.00007072 RMS(Int)= 0.00017408 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.41835 0.00061 0.00000 0.02844 0.02861 5.44696 R2 6.95587 -0.00041 0.00000 -0.07423 -0.07427 6.88160 R3 7.34813 -0.00079 0.00000 -0.04271 -0.04238 7.30575 R4 4.92675 0.00482 0.00000 0.01540 0.01633 4.94307 R5 5.07396 -0.00140 0.00000 -0.00974 -0.00975 5.06422 R6 7.16501 0.00133 0.00000 -0.02155 -0.02252 7.14249 R7 7.96870 0.00031 0.00000 0.01068 0.01031 7.97902 R8 8.61967 -0.00004 0.00000 0.04206 0.04200 8.66167 R9 5.18056 0.00132 0.00000 0.02204 0.02258 5.20314 R10 5.20993 -0.00041 0.00000 -0.00268 -0.00189 5.20804 R11 6.02235 -0.00319 0.00000 -0.15921 -0.15885 5.86350 R12 8.36960 0.00094 0.00000 0.02251 0.02199 8.39159 R13 6.88887 -0.00083 0.00000 -0.07184 -0.07189 6.81698 R14 5.18101 -0.00013 0.00000 0.00888 0.00945 5.19046 R15 8.24429 0.00057 0.00000 0.01783 0.01717 8.26146 R16 7.73016 -0.00069 0.00000 -0.04769 -0.04781 7.68235 R17 5.55379 0.00087 0.00000 0.04752 0.04744 5.60123 R18 7.85599 -0.00071 0.00000 -0.04992 -0.05035 7.80565 R19 8.38026 -0.00060 0.00000 -0.00070 -0.00080 8.37947 R20 5.16455 -0.00033 0.00000 0.00497 0.00495 5.16950 R21 8.71956 0.00048 0.00000 0.03208 0.03169 8.75125 R22 8.63625 0.00038 0.00000 0.02821 0.02791 8.66416 R23 8.07985 0.00017 0.00000 0.00446 0.00415 8.08400 R24 7.51006 -0.00034 0.00000 -0.01981 -0.01987 7.49019 R25 5.16860 0.00047 0.00000 -0.00765 -0.00730 5.16130 R26 7.62078 -0.00096 0.00000 -0.03207 -0.03192 7.58886 R27 5.38430 0.00014 0.00000 0.02464 0.02463 5.40893 R28 8.14682 -0.00072 0.00000 -0.01778 -0.01794 8.12888 R29 8.16187 -0.00131 0.00000 -0.05464 -0.05466 8.10721 R30 5.01562 0.00249 0.00000 0.01627 0.01724 5.03287 R31 5.32232 0.00058 0.00000 0.00202 0.00197 5.32429 R32 5.13286 -0.00033 0.00000 0.00659 0.00682 5.13968 R33 7.79285 0.00085 0.00000 0.00937 0.00906 7.80191 R34 5.31098 0.00046 0.00000 0.02467 0.02446 5.33544 R35 7.42041 -0.00073 0.00000 -0.05873 -0.05866 7.36175 R36 5.04845 -0.00064 0.00000 -0.01543 -0.01550 5.03295 R37 8.55180 0.00016 0.00000 0.03863 0.03859 8.59039 R38 5.45426 -0.00011 0.00000 0.02795 0.02785 5.48211 R39 8.46832 -0.00052 0.00000 0.00372 0.00355 8.47187 R40 5.27954 0.00028 0.00000 0.00178 0.00185 5.28139 R41 7.84168 0.00056 0.00000 0.01870 0.01825 7.85993 R42 5.29056 -0.00066 0.00000 -0.01012 -0.01005 5.28050 R43 8.42400 -0.00069 0.00000 0.00019 0.00003 8.42403 R44 7.83918 0.00043 0.00000 0.01066 0.01036 7.84955 R45 7.90815 0.00017 0.00000 0.01058 0.01010 7.91826 R46 7.96133 0.00061 0.00000 0.01339 0.01274 7.97407 R47 5.10113 0.00077 0.00000 -0.00779 -0.00717 5.09396 R48 5.20592 0.00016 0.00000 0.01021 0.01023 5.21615 R49 5.18177 0.00038 0.00000 0.01114 0.01126 5.19303 R50 7.55779 -0.00026 0.00000 -0.00888 -0.00866 7.54913 R51 5.17181 -0.00061 0.00000 -0.00975 -0.00950 5.16231 R52 8.70017 0.00069 0.00000 0.04318 0.04300 8.74318 R53 8.01011 -0.00001 0.00000 -0.00046 -0.00057 8.00954 R54 7.75045 -0.00084 0.00000 -0.04386 -0.04387 7.70658 R55 8.35397 -0.00051 0.00000 -0.00404 -0.00404 8.34993 R56 5.41980 -0.00025 0.00000 0.01205 0.01211 5.43190 R57 8.31591 -0.00083 0.00000 -0.04071 -0.04087 8.27505 R58 5.16495 -0.00045 0.00000 0.01377 0.01395 5.17890 R59 5.38695 -0.00009 0.00000 0.02235 0.02250 5.40944 R60 7.57034 -0.00114 0.00000 -0.06908 -0.06931 7.50103 R61 4.90485 0.00284 0.00000 -0.01232 -0.01191 4.89293 R62 6.99324 0.00082 0.00000 -0.03665 -0.03722 6.95602 R63 5.11558 -0.00028 0.00000 0.00803 0.00815 5.12373 R64 5.12268 -0.00111 0.00000 0.00063 0.00070 5.12339 R65 5.05738 0.00007 0.00000 -0.00109 -0.00076 5.05662 R66 7.89542 0.00015 0.00000 0.01180 0.01167 7.90710 R67 5.18019 -0.00109 0.00000 -0.01165 -0.01131 5.16888 R68 7.57615 -0.00024 0.00000 -0.01718 -0.01677 7.55938 R69 7.55301 -0.00086 0.00000 -0.02615 -0.02604 7.52697 R70 5.19035 -0.00052 0.00000 -0.01340 -0.01298 5.17737 R71 8.12836 0.00000 0.00000 0.00444 0.00412 8.13248 R72 8.35172 -0.00046 0.00000 -0.00096 -0.00087 8.35084 R73 5.47677 -0.00042 0.00000 0.02118 0.02131 5.49808 R74 8.25517 -0.00068 0.00000 -0.03508 -0.03505 8.22013 R75 8.21768 -0.00129 0.00000 -0.03875 -0.03872 8.17896 R76 5.05410 0.00012 0.00000 0.00068 0.00111 5.05521 R77 7.53505 -0.00105 0.00000 -0.06555 -0.06552 7.46952 R78 7.78522 -0.00069 0.00000 -0.02390 -0.02396 7.76126 R79 5.50417 0.00099 0.00000 0.03714 0.03705 5.54122 R80 7.74065 -0.00049 0.00000 -0.01505 -0.01501 7.72564 R81 5.37025 0.00036 0.00000 0.02350 0.02366 5.39391 R82 4.92740 0.00224 0.00000 0.00080 0.00138 4.92878 R83 8.63608 0.00020 0.00000 0.05617 0.05609 8.69217 R84 5.38898 -0.00013 0.00000 0.02759 0.02758 5.41656 R85 7.35159 -0.00160 0.00000 -0.08178 -0.08198 7.26961 R86 4.93278 0.00290 0.00000 -0.00042 0.00125 4.93404 R87 7.00818 0.00068 0.00000 -0.03322 -0.03452 6.97366 R88 5.08123 -0.00058 0.00000 -0.00397 -0.00342 5.07781 R89 7.33167 -0.00135 0.00000 -0.07834 -0.07882 7.25285 R90 5.08225 -0.00005 0.00000 0.00175 0.00225 5.08450 R91 7.65833 -0.00038 0.00000 -0.01945 -0.01955 7.63877 R92 5.54588 0.00070 0.00000 0.04322 0.04298 5.58886 R93 7.57508 -0.00062 0.00000 -0.03079 -0.03087 7.54421 R94 4.92129 0.00181 0.00000 -0.00052 0.00075 4.92204 R95 5.39389 0.00007 0.00000 0.02472 0.02468 5.41857 R96 5.32529 0.00021 0.00000 0.01177 0.01183 5.33712 R97 7.11880 -0.00202 0.00000 -0.08736 -0.08789 7.03092 R98 7.69891 -0.00045 0.00000 -0.01409 -0.01387 7.68504 R99 5.22980 0.00073 0.00000 -0.01396 -0.01417 5.21564 R100 5.18292 0.00021 0.00000 0.02417 0.02485 5.20777 R101 8.40281 0.00003 0.00000 -0.02859 -0.02954 8.37326 R102 8.68695 0.00038 0.00000 0.02682 0.02650 8.71345 R103 9.14945 0.00080 0.00000 0.05559 0.05518 9.20463 R104 5.02135 -0.00009 0.00000 0.00335 0.00388 5.02523 R105 5.25034 -0.00079 0.00000 -0.00530 -0.00499 5.24535 R106 8.04128 -0.00063 0.00000 -0.02526 -0.02522 8.01606 R107 6.18283 -0.00335 0.00000 -0.14892 -0.14732 6.03551 R108 7.11121 -0.00169 0.00000 -0.08705 -0.08738 7.02383 R109 4.94725 0.00123 0.00000 0.00529 0.00539 4.95264 R110 8.07072 0.00048 0.00000 -0.02080 -0.02051 8.05022 R111 6.23509 -0.00265 0.00000 -0.13090 -0.13068 6.10441 R112 7.32221 -0.00087 0.00000 -0.03304 -0.03286 7.28935 R113 5.27538 0.00038 0.00000 0.03910 0.03959 5.31497 R114 8.99698 0.00048 0.00000 0.03551 0.03467 9.03165 R115 9.14742 0.00045 0.00000 0.02954 0.02895 9.17637 R116 8.04126 0.00045 0.00000 0.00079 0.00053 8.04179 R117 7.42373 -0.00018 0.00000 -0.00962 -0.00938 7.41435 R118 5.23783 0.00003 0.00000 0.00568 0.00590 5.24373 R119 5.04245 0.00030 0.00000 0.02998 0.03160 5.07405 R120 5.20038 -0.00022 0.00000 -0.00300 -0.00282 5.19756 R121 5.08645 0.00012 0.00000 -0.00105 -0.00026 5.08618 R122 8.47728 0.00066 0.00000 0.01909 0.01855 8.49583 R123 5.97415 -0.00371 0.00000 -0.04421 -0.04423 5.92992 R124 7.88793 -0.00076 0.00000 -0.02757 -0.02750 7.86042 R125 5.08224 -0.00002 0.00000 0.00587 0.00614 5.08838 R126 8.97228 0.00105 0.00000 0.04379 0.04354 9.01583 R127 5.57408 -0.00083 0.00000 0.02204 0.02211 5.59619 R128 7.99515 -0.00170 0.00000 -0.06102 -0.06098 7.93417 R129 5.20802 -0.00098 0.00000 -0.00730 -0.00726 5.20076 R130 8.53598 0.00054 0.00000 0.01271 0.01244 8.54841 R131 5.24629 -0.00103 0.00000 -0.00302 -0.00285 5.24345 R132 7.88503 -0.00101 0.00000 -0.05417 -0.05408 7.83095 R133 8.62076 0.00039 0.00000 -0.00162 -0.00180 8.61895 R134 8.48021 0.00007 0.00000 0.01240 0.01216 8.49237 R135 8.63410 0.00033 0.00000 0.01737 0.01705 8.65115 R136 5.01919 0.00129 0.00000 -0.00529 -0.00520 5.01399 R137 5.31986 -0.00005 0.00000 0.01397 0.01481 5.33468 R138 5.28496 0.00000 0.00000 -0.00588 -0.00519 5.27978 R139 7.99245 -0.00137 0.00000 -0.04372 -0.04348 7.94897 R140 5.23176 0.00062 0.00000 0.00180 0.00212 5.23388 R141 9.34821 -0.00027 0.00000 0.02296 0.02240 9.37062 R142 8.08559 -0.00057 0.00000 -0.01803 -0.01825 8.06734 R143 5.03718 0.00148 0.00000 0.00808 0.00836 5.04554 R144 5.31502 -0.00024 0.00000 0.00272 0.00264 5.31766 R145 6.78754 -0.00118 0.00000 -0.06453 -0.06445 6.72309 R146 5.09650 -0.00061 0.00000 -0.00792 -0.00771 5.08879 R147 7.89602 -0.00030 0.00000 -0.01989 -0.02011 7.87591 R148 5.05828 0.00154 0.00000 -0.00900 -0.00874 5.04955 R149 5.13158 -0.00058 0.00000 0.00127 0.00160 5.13317 R150 4.96794 -0.00072 0.00000 -0.00549 -0.00508 4.96286 R151 7.76672 0.00044 0.00000 0.00757 0.00737 7.77409 R152 5.13992 0.00127 0.00000 0.00899 0.00915 5.14907 R153 7.83407 -0.00063 0.00000 -0.03530 -0.03507 7.79900 R154 7.70564 -0.00068 0.00000 -0.03304 -0.03287 7.67277 R155 5.13705 0.00032 0.00000 -0.00356 -0.00330 5.13375 R156 8.02166 -0.00074 0.00000 -0.02139 -0.02140 8.00026 R157 4.93730 0.00012 0.00000 -0.00035 -0.00008 4.93722 R158 6.95088 -0.00107 0.00000 -0.06583 -0.06571 6.88517 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0.00009 0.00000 0.00207 0.00206 -0.02983 D1838 -0.66379 0.00014 0.00000 0.00927 0.00928 -0.65450 D1839 1.61256 0.00001 0.00000 -0.00004 -0.00007 1.61249 D1840 1.95545 -0.00002 0.00000 0.00600 0.00594 1.96140 D1841 0.31811 0.00018 0.00000 0.00075 0.00073 0.31884 D1842 -0.35750 0.00009 0.00000 -0.00455 -0.00459 -0.36209 D1843 -0.98940 0.00014 0.00000 0.00266 0.00264 -0.98676 D1844 1.28695 0.00001 0.00000 -0.00665 -0.00672 1.28024 D1845 1.62984 -0.00002 0.00000 -0.00061 -0.00071 1.62914 D1846 -0.00750 0.00018 0.00000 -0.00586 -0.00592 -0.01342 D1847 -1.00732 0.00011 0.00000 0.00381 0.00380 -1.00352 D1848 -1.63922 0.00015 0.00000 0.01102 0.01103 -1.62820 D1849 0.63713 0.00002 0.00000 0.00171 0.00167 0.63880 D1850 0.98002 -0.00001 0.00000 0.00775 0.00768 0.98770 D1851 -0.65732 0.00020 0.00000 0.00250 0.00247 -0.65485 D1852 1.77209 0.00057 0.00000 0.01549 0.01565 1.78774 D1853 1.14019 0.00061 0.00000 0.02270 0.02288 1.16307 D1854 -2.86664 0.00049 0.00000 0.01339 0.01352 -2.85312 D1855 -2.52375 0.00046 0.00000 0.01943 0.01953 -2.50422 D1856 2.12209 0.00066 0.00000 0.01418 0.01432 2.13641 D1857 0.50928 -0.00024 0.00000 -0.00277 -0.00284 0.50644 D1858 1.39945 -0.00039 0.00000 -0.01051 -0.01047 1.38898 D1859 0.03622 0.00006 0.00000 0.00269 0.00266 0.03888 D1860 2.15945 -0.00027 0.00000 -0.00899 -0.00889 2.15056 D1861 -0.89804 0.00012 0.00000 0.00759 0.00748 -0.89056 D1862 -0.00787 -0.00003 0.00000 -0.00015 -0.00015 -0.00803 D1863 -1.37110 0.00042 0.00000 0.01305 0.01297 -1.35813 D1864 0.75213 0.00009 0.00000 0.00136 0.00143 0.75356 D1865 0.03399 0.00013 0.00000 0.00437 0.00429 0.03828 D1866 0.92416 -0.00002 0.00000 -0.00337 -0.00335 0.92082 D1867 -0.43907 0.00043 0.00000 0.00983 0.00978 -0.42928 D1868 1.68416 0.00010 0.00000 -0.00186 -0.00176 1.68240 D1869 -1.65940 0.00008 0.00000 0.00579 0.00564 -1.65376 D1870 -0.76923 -0.00006 0.00000 -0.00195 -0.00199 -0.77123 D1871 -2.13246 0.00039 0.00000 0.01125 0.01113 -2.12133 D1872 -0.00923 0.00005 0.00000 -0.00043 -0.00041 -0.00964 D1873 1.02742 -0.00016 0.00000 -0.00210 -0.00206 1.02537 D1874 0.40285 0.00015 0.00000 0.00983 0.00984 0.41269 D1875 0.03012 -0.00009 0.00000 -0.00139 -0.00138 0.02874 D1876 -1.76440 -0.00071 0.00000 -0.01435 -0.01462 -1.77902 D1877 1.66059 -0.00038 0.00000 -0.01063 -0.01062 1.64996 D1878 1.03601 -0.00007 0.00000 0.00130 0.00127 1.03728 D1879 0.66328 -0.00031 0.00000 -0.00993 -0.00995 0.65334 D1880 -1.13123 -0.00093 0.00000 -0.02288 -0.02319 -1.15443 D1881 0.56665 -0.00037 0.00000 -0.00868 -0.00861 0.55804 D1882 -0.05792 -0.00006 0.00000 0.00325 0.00328 -0.05465 D1883 -0.43065 -0.00030 0.00000 -0.00798 -0.00794 -0.43859 D1884 -2.22517 -0.00092 0.00000 -0.02094 -0.02118 -2.24635 D1885 -0.97514 -0.00017 0.00000 -0.00714 -0.00703 -0.98218 D1886 -1.59972 0.00013 0.00000 0.00479 0.00486 -1.59486 D1887 -1.97244 -0.00010 0.00000 -0.00644 -0.00636 -1.97880 D1888 2.51622 -0.00073 0.00000 -0.01939 -0.01960 2.49662 D1889 -0.66951 -0.00016 0.00000 -0.00285 -0.00278 -0.67228 D1890 -1.29408 0.00015 0.00000 0.00908 0.00912 -1.28496 D1891 -1.66681 -0.00008 0.00000 -0.00215 -0.00210 -1.66891 D1892 2.82186 -0.00071 0.00000 -0.01510 -0.01534 2.80652 D1893 1.57642 -0.00029 0.00000 -0.01557 -0.01570 1.56072 D1894 0.03661 0.00005 0.00000 0.00344 0.00345 0.04006 D1895 0.64483 -0.00022 0.00000 -0.00117 -0.00113 0.64370 D1896 -0.24475 0.00017 0.00000 0.01297 0.01304 -0.23171 D1897 0.97016 0.00008 0.00000 0.00183 0.00187 0.97203 D1898 -1.69094 -0.00003 0.00000 0.00343 0.00345 -1.68749 D1899 -1.44905 0.00008 0.00000 0.00764 0.00772 -1.44133 D1900 -1.53767 -0.00003 0.00000 -0.00029 -0.00027 -1.53794 D1901 -0.92945 -0.00030 0.00000 -0.00490 -0.00486 -0.93430 D1902 -1.81902 0.00009 0.00000 0.00924 0.00932 -1.80971 D1903 -0.60411 0.00000 0.00000 -0.00190 -0.00185 -0.60597 D1904 3.01797 -0.00011 0.00000 -0.00030 -0.00028 3.01770 D1905 -3.02332 0.00000 0.00000 0.00391 0.00400 -3.01933 D1906 -1.71814 0.00000 0.00000 -0.00313 -0.00319 -1.72133 D1907 -1.10992 -0.00027 0.00000 -0.00774 -0.00777 -1.11770 D1908 -1.99950 0.00012 0.00000 0.00641 0.00640 -1.99310 D1909 -0.78459 0.00004 0.00000 -0.00473 -0.00477 -0.78936 D1910 2.83750 -0.00007 0.00000 -0.00313 -0.00319 2.83430 D1911 3.07939 0.00003 0.00000 0.00108 0.00108 3.08046 D1912 -0.45322 0.00028 0.00000 0.00791 0.00787 -0.44534 D1913 0.15500 0.00001 0.00000 0.00330 0.00329 0.15829 D1914 -0.73458 0.00040 0.00000 0.01744 0.01746 -0.71711 D1915 0.48034 0.00031 0.00000 0.00630 0.00629 0.48663 D1916 -2.18076 0.00020 0.00000 0.00790 0.00787 -2.17289 D1917 -1.93888 0.00031 0.00000 0.01211 0.01214 -1.92673 D1918 0.55334 0.00026 0.00000 0.01190 0.01181 0.56515 D1919 1.16156 -0.00001 0.00000 0.00729 0.00723 1.16879 D1920 0.27198 0.00038 0.00000 0.02144 0.02140 0.29338 D1921 1.48689 0.00029 0.00000 0.01029 0.01023 1.49712 D1922 -1.17420 0.00018 0.00000 0.01189 0.01181 -1.16239 D1923 -0.93232 0.00029 0.00000 0.01610 0.01608 -0.91624 D1924 -0.98822 -0.00004 0.00000 -0.00260 -0.00264 -0.99085 D1925 0.08259 -0.00016 0.00000 -0.01099 -0.01101 0.07158 D1926 -0.60867 0.00012 0.00000 0.00478 0.00478 -0.60389 D1927 -0.04138 -0.00004 0.00000 -0.00236 -0.00239 -0.04377 D1928 1.43528 -0.00025 0.00000 -0.01015 -0.01017 1.42510 D1929 1.61982 -0.00008 0.00000 -0.00443 -0.00440 1.61542 D1930 -0.40004 -0.00017 0.00000 -0.00074 -0.00075 -0.40079 D1931 0.67077 -0.00029 0.00000 -0.00913 -0.00912 0.66164 D1932 -0.02049 -0.00001 0.00000 0.00664 0.00667 -0.01382 D1933 0.54679 -0.00017 0.00000 -0.00051 -0.00050 0.54629 D1934 2.02345 -0.00038 0.00000 -0.00829 -0.00828 2.01517 D1935 2.20800 -0.00021 0.00000 -0.00257 -0.00251 2.20548 D1936 -1.49211 -0.00007 0.00000 -0.01077 -0.01073 -1.50283 D1937 -0.42130 -0.00020 0.00000 -0.01917 -0.01910 -0.44040 D1938 -1.11256 0.00008 0.00000 -0.00340 -0.00331 -1.11587 D1939 -0.54527 -0.00008 0.00000 -0.01054 -0.01048 -0.55575 D1940 0.93139 -0.00028 0.00000 -0.01833 -0.01826 0.91312 D1941 1.11593 -0.00012 0.00000 -0.01260 -0.01249 1.10344 D1942 0.61251 0.00011 0.00000 0.00226 0.00218 0.61469 D1943 1.68332 -0.00001 0.00000 -0.00614 -0.00620 1.67712 D1944 0.99206 0.00027 0.00000 0.00963 0.00959 1.00166 D1945 1.55935 0.00011 0.00000 0.00249 0.00243 1.56177 D1946 3.03600 -0.00010 0.00000 -0.00530 -0.00536 3.03065 D1947 -3.06264 0.00007 0.00000 0.00043 0.00041 -3.06222 D1948 0.75206 0.00017 0.00000 0.00272 0.00273 0.75479 D1949 1.82287 0.00005 0.00000 -0.00568 -0.00564 1.81723 D1950 1.13161 0.00033 0.00000 0.01009 0.01015 1.14176 D1951 1.69890 0.00017 0.00000 0.00295 0.00298 1.70188 D1952 -3.10763 -0.00004 0.00000 -0.00484 -0.00480 -3.11243 D1953 -2.92309 0.00013 0.00000 0.00089 0.00097 -2.92212 D1954 1.03105 -0.00075 0.00000 -0.01750 -0.01768 1.01337 D1955 1.60407 -0.00021 0.00000 -0.01260 -0.01269 1.59137 D1956 0.95476 -0.00053 0.00000 -0.00744 -0.00742 0.94734 D1957 1.52778 0.00001 0.00000 -0.00253 -0.00243 1.52535 D1958 -0.23390 -0.00079 0.00000 -0.01992 -0.01971 -0.25361 D1959 0.33912 -0.00024 0.00000 -0.01501 -0.01472 0.32439 D1960 -0.97126 -0.00074 0.00000 -0.01778 -0.01772 -0.98897 D1961 -0.39824 -0.00020 0.00000 -0.01288 -0.01273 -0.41097 D1962 -0.61626 -0.00064 0.00000 -0.01053 -0.01054 -0.62680 D1963 -0.04324 -0.00009 0.00000 -0.00563 -0.00555 -0.04879 D1964 -1.46050 -0.00047 0.00000 -0.00015 -0.00012 -1.46062 D1965 -0.88748 0.00007 0.00000 0.00475 0.00487 -0.88261 D1966 -1.37053 -0.00036 0.00000 -0.02686 -0.02683 -1.39736 D1967 -1.82106 -0.00015 0.00000 -0.01229 -0.01222 -1.83328 D1968 -0.85648 -0.00035 0.00000 -0.01950 -0.01939 -0.87587 D1969 0.35844 -0.00047 0.00000 -0.02424 -0.02417 0.33427 D1970 0.99648 -0.00006 0.00000 -0.01154 -0.01143 0.98505 D1971 -0.14010 -0.00002 0.00000 -0.01814 -0.01819 -0.15828 D1972 -0.59063 0.00019 0.00000 -0.00357 -0.00358 -0.59420 D1973 0.37396 -0.00001 0.00000 -0.01078 -0.01074 0.36321 D1974 1.58887 -0.00013 0.00000 -0.01552 -0.01552 1.57335 D1975 2.22691 0.00028 0.00000 -0.00282 -0.00278 2.22413 D1976 -1.21451 -0.00013 0.00000 -0.01572 -0.01570 -1.23021 D1977 -1.66504 0.00009 0.00000 -0.00115 -0.00109 -1.66613 D1978 -0.70045 -0.00011 0.00000 -0.00836 -0.00826 -0.70871 D1979 0.51446 -0.00024 0.00000 -0.01310 -0.01304 0.50142 D1980 1.15250 0.00018 0.00000 -0.00040 -0.00030 1.15220 D1981 0.75954 0.00030 0.00000 0.00900 0.00910 0.76864 D1982 0.30901 0.00052 0.00000 0.02357 0.02371 0.33272 D1983 1.27359 0.00032 0.00000 0.01636 0.01654 1.29013 D1984 2.48851 0.00019 0.00000 0.01162 0.01176 2.50027 D1985 3.12655 0.00061 0.00000 0.02432 0.02450 -3.13214 D1986 0.37364 -0.00005 0.00000 -0.01287 -0.01293 0.36071 D1987 -0.07689 0.00016 0.00000 0.00169 0.00168 -0.07521 D1988 0.88769 -0.00004 0.00000 -0.00552 -0.00549 0.88220 D1989 2.10261 -0.00017 0.00000 -0.01026 -0.01027 2.09234 D1990 2.74064 0.00025 0.00000 0.00244 0.00248 2.74312 D1991 -2.93523 0.00043 0.00000 0.03154 0.03197 -2.90326 D1992 -1.68404 0.00067 0.00000 0.04038 0.03975 -1.64428 D1993 3.10762 0.00008 0.00000 0.00390 0.00386 3.11148 D1994 1.79150 -0.00035 0.00000 -0.01923 -0.01929 1.77221 D1995 -1.86955 0.00079 0.00000 0.03852 0.03904 -1.83051 D1996 0.68165 0.00003 0.00000 0.00204 0.00196 0.68360 D1997 -3.03766 -0.00010 0.00000 -0.00836 -0.00840 -3.04606 D1998 2.55373 -0.00039 0.00000 -0.01059 -0.01065 2.54308 D1999 1.45102 0.00012 0.00000 0.01151 0.01141 1.46242 D2000 1.63029 -0.00015 0.00000 -0.00310 -0.00320 1.62709 D2001 -0.06368 -0.00004 0.00000 -0.00279 -0.00282 -0.06649 D2002 2.50020 -0.00016 0.00000 -0.01319 -0.01317 2.48703 D2003 1.80841 -0.00046 0.00000 -0.01542 -0.01543 1.79298 D2004 0.70569 0.00005 0.00000 0.00668 0.00663 0.71233 D2005 0.88497 -0.00022 0.00000 -0.00793 -0.00798 0.87699 D2006 -2.52698 0.00033 0.00000 0.01039 0.01034 -2.51665 D2007 0.03689 0.00021 0.00000 -0.00001 -0.00002 0.03687 D2008 -0.65490 -0.00008 0.00000 -0.00224 -0.00227 -0.65717 D2009 -1.75761 0.00043 0.00000 0.01986 0.01979 -1.73782 D2010 -1.57834 0.00015 0.00000 0.00525 0.00518 -1.57316 D2011 -1.78412 0.00025 0.00000 0.01139 0.01136 -1.77276 D2012 0.77976 0.00012 0.00000 0.00099 0.00100 0.78076 D2013 0.08797 -0.00017 0.00000 -0.00124 -0.00125 0.08672 D2014 -1.01475 0.00034 0.00000 0.02086 0.02081 -0.99394 D2015 -0.83548 0.00007 0.00000 0.00625 0.00620 -0.82928 D2016 -0.84760 -0.00020 0.00000 -0.01232 -0.01225 -0.85985 D2017 1.71627 -0.00033 0.00000 -0.02272 -0.02260 1.69367 D2018 1.02448 -0.00062 0.00000 -0.02495 -0.02486 0.99962 D2019 -0.07823 -0.00011 0.00000 -0.00286 -0.00280 -0.08103 D2020 0.10104 -0.00039 0.00000 -0.01747 -0.01741 0.08363 D2021 -0.99412 0.00017 0.00000 0.00857 0.00857 -0.98555 D2022 1.56976 0.00005 0.00000 -0.00183 -0.00179 1.56797 D2023 0.87796 -0.00024 0.00000 -0.00406 -0.00404 0.87392 D2024 -0.22475 0.00027 0.00000 0.01804 0.01802 -0.20673 D2025 -0.04548 -0.00001 0.00000 0.00343 0.00341 -0.04207 D2026 -0.72345 -0.00033 0.00000 -0.01298 -0.01313 -0.73658 D2027 0.25925 -0.00019 0.00000 -0.00881 -0.00898 0.25027 D2028 3.08223 -0.00023 0.00000 -0.00992 -0.01005 3.07218 D2029 -2.47768 -0.00002 0.00000 0.00052 0.00039 -2.47729 D2030 -1.40024 -0.00033 0.00000 -0.01588 -0.01605 -1.41629 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0.00007 0.00000 0.01156 0.01161 -1.76275 D2755 -0.68646 -0.00030 0.00000 -0.00682 -0.00681 -0.69327 D2756 0.02356 0.00003 0.00000 0.00006 0.00009 0.02365 D2757 -1.55853 -0.00021 0.00000 -0.00287 -0.00286 -1.56139 D2758 1.98142 -0.00065 0.00000 -0.02409 -0.02445 1.95696 D2759 0.82682 -0.00006 0.00000 -0.00223 -0.00222 0.82460 D2760 -0.09762 -0.00022 0.00000 -0.01487 -0.01489 -0.11251 D2761 0.10343 0.00009 0.00000 0.00522 0.00525 0.10869 D2762 -0.82101 -0.00007 0.00000 -0.00742 -0.00742 -0.82843 D2763 0.89295 0.00007 0.00000 0.01747 0.01751 0.91046 D2764 -0.03149 -0.00009 0.00000 0.00482 0.00483 -0.02666 D2765 -0.86527 -0.00006 0.00000 -0.00058 -0.00055 -0.86582 D2766 -1.78972 -0.00022 0.00000 -0.01322 -0.01322 -1.80294 D2767 -1.79834 0.00001 0.00000 -0.01192 -0.01186 -1.81020 D2768 -2.72278 -0.00016 0.00000 -0.02456 -0.02453 -2.74731 D2769 1.66706 -0.00048 0.00000 -0.01297 -0.01292 1.65415 D2770 0.03811 0.00010 0.00000 0.00180 0.00182 0.03993 D2771 0.94507 0.00020 0.00000 0.01230 0.01242 0.95749 D2772 -0.85488 -0.00004 0.00000 -0.00861 -0.00856 -0.86344 D2773 0.05208 0.00006 0.00000 0.00189 0.00204 0.05412 D2774 0.69790 0.00013 0.00000 0.00972 0.00974 0.70764 D2775 -0.24309 0.00027 0.00000 0.01373 0.01380 -0.22929 D2776 -0.92941 0.00006 0.00000 0.00409 0.00416 -0.92525 D2777 0.68298 -0.00004 0.00000 0.00649 0.00652 0.68950 D2778 -1.32291 -0.00005 0.00000 -0.00494 -0.00489 -1.32780 D2779 1.18420 0.00017 0.00000 0.02027 0.02042 1.20462 D2780 0.24321 0.00031 0.00000 0.02428 0.02448 0.26769 D2781 -0.44311 0.00011 0.00000 0.01464 0.01484 -0.42827 D2782 1.16929 0.00000 0.00000 0.01703 0.01720 1.18648 D2783 -0.83661 0.00000 0.00000 0.00561 0.00578 -0.83083 D2784 1.60695 0.00005 0.00000 0.00576 0.00570 1.61264 D2785 0.66596 0.00020 0.00000 0.00977 0.00975 0.67571 D2786 -0.02037 -0.00001 0.00000 0.00013 0.00012 -0.02025 D2787 1.59203 -0.00011 0.00000 0.00252 0.00247 1.59451 D2788 -0.41386 -0.00012 0.00000 -0.00890 -0.00894 -0.42280 D2789 -1.05666 0.00009 0.00000 0.00058 0.00056 -1.05610 D2790 -1.99765 0.00023 0.00000 0.00459 0.00462 -1.99303 D2791 -2.68397 0.00003 0.00000 -0.00505 -0.00501 -2.68899 D2792 -1.07158 -0.00007 0.00000 -0.00266 -0.00266 -1.07424 D2793 -3.07747 -0.00008 0.00000 -0.01408 -0.01407 -3.09154 D2794 -0.42081 -0.00001 0.00000 0.00897 0.00902 -0.41180 D2795 -1.36180 0.00014 0.00000 0.01298 0.01307 -1.34872 D2796 -2.04812 -0.00007 0.00000 0.00334 0.00344 -2.04469 D2797 -0.43573 -0.00017 0.00000 0.00574 0.00579 -0.42993 D2798 -2.44162 -0.00018 0.00000 -0.00569 -0.00562 -2.44724 D2799 -1.56511 -0.00003 0.00000 -0.00376 -0.00377 -1.56888 D2800 -0.52686 -0.00003 0.00000 -0.00737 -0.00743 -0.53429 D2801 -1.57106 0.00029 0.00000 -0.00182 -0.00186 -1.57292 D2802 0.54718 0.00019 0.00000 0.01032 0.01029 0.55747 D2803 0.08293 0.00000 0.00000 -0.00143 -0.00145 0.08148 D2804 -1.16492 -0.00014 0.00000 -0.01558 -0.01573 -1.18065 D2805 -0.12667 -0.00014 0.00000 -0.01919 -0.01939 -0.14606 D2806 -1.17088 0.00018 0.00000 -0.01364 -0.01381 -1.18469 D2807 0.94736 0.00008 0.00000 -0.00150 -0.00167 0.94569 D2808 0.48312 -0.00010 0.00000 -0.01324 -0.01340 0.46971 D2809 -0.74758 0.00003 0.00000 -0.00398 -0.00403 -0.75160 D2810 0.29067 0.00002 0.00000 -0.00759 -0.00769 0.28299 D2811 -0.75354 0.00035 0.00000 -0.00204 -0.00211 -0.75564 D2812 1.36470 0.00025 0.00000 0.01011 0.01004 1.37474 D2813 0.90046 0.00006 0.00000 -0.00164 -0.00170 0.89876 D2814 0.40697 -0.00004 0.00000 -0.00778 -0.00781 0.39916 D2815 1.44522 -0.00005 0.00000 -0.01139 -0.01147 1.43375 D2816 0.40101 0.00028 0.00000 -0.00584 -0.00589 0.39512 D2817 2.51925 0.00017 0.00000 0.00630 0.00626 2.52550 D2818 2.05500 -0.00001 0.00000 -0.00544 -0.00548 2.04952 D2819 1.04660 0.00012 0.00000 -0.00069 -0.00068 1.04592 D2820 2.08485 0.00012 0.00000 -0.00430 -0.00434 2.08051 D2821 1.04064 0.00044 0.00000 0.00125 0.00124 1.04188 D2822 -3.12431 0.00034 0.00000 0.01339 0.01339 -3.11092 D2823 2.69464 0.00016 0.00000 0.00165 0.00165 2.69629 D2824 -0.06414 0.00001 0.00000 -0.00345 -0.00345 -0.06758 D2825 0.87059 0.00013 0.00000 0.00899 0.00913 0.87972 D2826 -0.85099 0.00003 0.00000 -0.01506 -0.01505 -0.86604 D2827 0.08374 0.00015 0.00000 -0.00263 -0.00247 0.08127 D2828 -0.86159 0.00028 0.00000 0.00806 0.00813 -0.85346 D2829 0.07314 0.00040 0.00000 0.02049 0.02070 0.09384 D2830 1.78422 0.00057 0.00000 0.01154 0.01142 1.79564 D2831 2.71895 0.00069 0.00000 0.02397 0.02400 2.74295 D2832 0.91877 0.00022 0.00000 0.00193 0.00192 0.92068 D2833 1.85350 0.00034 0.00000 0.01436 0.01449 1.86799 D2834 -0.27257 0.00009 0.00000 0.00418 0.00411 -0.26846 D2835 -1.39334 0.00004 0.00000 0.00081 0.00077 -1.39258 D2836 0.08870 0.00006 0.00000 0.00411 0.00408 0.09277 D2837 0.39013 0.00003 0.00000 0.01025 0.01023 0.40036 D2838 -1.70997 -0.00010 0.00000 -0.00919 -0.00933 -1.71930 D2839 0.93196 -0.00009 0.00000 -0.00157 -0.00168 0.93028 D2840 0.40871 0.00020 0.00000 0.00512 0.00508 0.41379 D2841 -0.71206 0.00015 0.00000 0.00175 0.00174 -0.71032 D2842 0.76998 0.00016 0.00000 0.00504 0.00505 0.77503 D2843 1.07141 0.00014 0.00000 0.01118 0.01120 1.08262 D2844 -1.02868 0.00000 0.00000 -0.00825 -0.00836 -1.03704 D2845 1.61324 0.00002 0.00000 -0.00063 -0.00071 1.61254 D2846 -0.01354 -0.00003 0.00000 0.00254 0.00252 -0.01102 D2847 2.89248 -0.00001 0.00000 0.00285 0.00286 2.89534 D2848 2.27585 -0.00001 0.00000 -0.00538 -0.00548 2.27037 D2849 0.72062 0.00048 0.00000 0.02308 0.02330 0.74392 D2850 1.17501 -0.00006 0.00000 -0.00083 -0.00083 1.17418 D2851 -1.20548 0.00005 0.00000 0.00310 0.00310 -1.20238 D2852 1.70054 0.00006 0.00000 0.00341 0.00343 1.70397 D2853 1.08390 0.00006 0.00000 -0.00482 -0.00490 1.07900 D2854 -0.47132 0.00055 0.00000 0.02364 0.02388 -0.44744 D2855 -0.01693 0.00001 0.00000 -0.00027 -0.00025 -0.01719 D2856 -2.28401 0.00013 0.00000 0.00686 0.00691 -2.27710 D2857 0.62201 0.00014 0.00000 0.00718 0.00725 0.62926 D2858 0.00537 0.00014 0.00000 -0.00106 -0.00109 0.00428 D2859 -1.54985 0.00063 0.00000 0.02741 0.02769 -1.52216 D2860 -1.09546 0.00009 0.00000 0.00349 0.00356 -1.09191 D2861 -2.89565 -0.00016 0.00000 -0.00180 -0.00180 -2.89746 D2862 0.01037 -0.00014 0.00000 -0.00149 -0.00147 0.00890 D2863 -0.60626 -0.00014 0.00000 -0.00972 -0.00981 -0.61607 D2864 -2.16149 0.00035 0.00000 0.01874 0.01897 -2.14252 D2865 -1.70710 -0.00019 0.00000 -0.00517 -0.00516 -1.71226 D2866 -0.67276 -0.00043 0.00000 -0.00674 -0.00684 -0.67960 D2867 2.23327 -0.00042 0.00000 -0.00643 -0.00651 2.22676 D2868 1.61663 -0.00042 0.00000 -0.01467 -0.01485 1.60178 D2869 0.06141 0.00007 0.00000 0.01380 0.01393 0.07534 D2870 0.51579 -0.00047 0.00000 -0.01012 -0.01020 0.50559 D2871 1.80993 0.00002 0.00000 -0.00267 -0.00270 1.80723 D2872 0.37765 -0.00026 0.00000 -0.00735 -0.00717 0.37048 D2873 -0.22164 -0.00021 0.00000 -0.00561 -0.00546 -0.22711 D2874 1.45324 -0.00008 0.00000 -0.00251 -0.00241 1.45084 D2875 0.85395 -0.00003 0.00000 -0.00077 -0.00070 0.85325 D2876 -0.07886 -0.00015 0.00000 -0.00534 -0.00524 -0.08410 D2877 -0.67815 -0.00010 0.00000 -0.00360 -0.00353 -0.68168 D2878 -0.38380 -0.00004 0.00000 -0.01172 -0.01156 -0.39536 D2879 -0.98310 0.00001 0.00000 -0.00998 -0.00986 -0.99295 D2880 -0.93915 -0.00013 0.00000 0.00311 0.00328 -0.93586 D2881 -1.53844 -0.00008 0.00000 0.00485 0.00499 -1.53345 D2882 1.75323 0.00003 0.00000 0.01011 0.01041 1.76364 D2883 1.15394 0.00008 0.00000 0.01185 0.01211 1.16605 D2884 -1.58603 0.00035 0.00000 0.02126 0.02108 -1.56495 D2885 0.03722 0.00009 0.00000 0.00343 0.00347 0.04069 D2886 0.83889 -0.00003 0.00000 -0.00128 -0.00128 0.83760 D2887 1.71821 -0.00017 0.00000 -0.00735 -0.00731 1.71091 D2888 0.73746 0.00033 0.00000 0.01716 0.01719 0.75464 D2889 2.50087 -0.00015 0.00000 -0.00469 -0.00465 2.49622 D2890 -0.67475 -0.00002 0.00000 -0.00712 -0.00708 -0.68183 D2891 0.12691 -0.00014 0.00000 -0.01182 -0.01183 0.11508 D2892 1.00624 -0.00028 0.00000 -0.01789 -0.01786 0.98838 D2893 0.02548 0.00022 0.00000 0.00662 0.00664 0.03212 D2894 1.78889 -0.00026 0.00000 -0.01523 -0.01520 1.77370 D2895 -1.78273 0.00025 0.00000 0.01206 0.01211 -1.77062 D2896 -0.98107 0.00013 0.00000 0.00736 0.00736 -0.97371 D2897 -0.10174 -0.00001 0.00000 0.00129 0.00133 -0.10041 D2898 -1.08250 0.00049 0.00000 0.02580 0.02583 -1.05667 D2899 0.68092 0.00001 0.00000 0.00395 0.00399 0.68491 D2900 -0.88102 0.00016 0.00000 0.00767 0.00771 -0.87331 D2901 -0.07936 0.00004 0.00000 0.00297 0.00296 -0.07640 D2902 0.79997 -0.00010 0.00000 -0.00311 -0.00306 0.79690 D2903 -0.18079 0.00041 0.00000 0.02141 0.02143 -0.15936 D2904 1.58262 -0.00008 0.00000 -0.00044 -0.00040 1.58222 D2905 -2.51310 0.00010 0.00000 0.00806 0.00808 -2.50503 D2906 -1.71144 -0.00002 0.00000 0.00335 0.00332 -1.70812 D2907 -0.83211 -0.00016 0.00000 -0.00272 -0.00270 -0.83481 D2908 -1.81287 0.00035 0.00000 0.02180 0.02179 -1.79108 D2909 -0.04946 -0.00014 0.00000 -0.00005 -0.00004 -0.04950 D2910 -0.31640 0.00004 0.00000 0.00623 0.00615 -0.31025 D2911 -1.45786 -0.00004 0.00000 0.00032 0.00025 -1.45761 D2912 0.87817 -0.00025 0.00000 -0.00672 -0.00676 0.87141 D2913 0.36665 0.00010 0.00000 0.01105 0.01102 0.37766 D2914 0.05824 -0.00002 0.00000 0.00264 0.00261 0.06085 D2915 -1.72803 -0.00030 0.00000 -0.01216 -0.01245 -1.74047 D2916 0.33201 0.00017 0.00000 0.00667 0.00665 0.33865 D2917 -0.80945 0.00009 0.00000 0.00077 0.00075 -0.80871 D2918 1.52657 -0.00011 0.00000 -0.00627 -0.00626 1.52031 D2919 1.01505 0.00024 0.00000 0.01149 0.01152 1.02657 D2920 0.70664 0.00012 0.00000 0.00308 0.00311 0.70975 D2921 -1.07962 -0.00016 0.00000 -0.01172 -0.01195 -1.09157 D2922 1.52727 -0.00021 0.00000 -0.01064 -0.01057 1.51670 Item Value Threshold Converged? Maximum Force 0.004815 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.188159 0.001800 NO RMS Displacement 0.009052 0.001200 NO Predicted change in Energy=-1.102583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.348390 3.410035 -2.425936 2 34 0 -1.527932 3.651439 -2.969082 3 48 0 -1.646892 4.996511 -0.569554 4 48 0 -1.357522 0.960501 -2.398805 5 34 0 -4.499682 5.457862 -0.805529 6 34 0 -5.604675 1.047169 -2.568436 7 48 0 -4.498646 3.858446 1.324006 8 48 0 -4.979909 -0.010939 -0.033019 9 34 0 -1.809530 4.276360 2.076035 10 34 0 -2.080134 -0.018666 0.051190 11 48 0 -1.437135 1.608860 2.185854 12 34 0 -5.820089 1.660738 2.043144 13 48 0 -4.673363 0.267246 4.105628 14 34 0 -5.793203 -2.667597 0.265227 15 34 0 -1.909556 0.694556 4.716362 16 48 0 -1.424340 -2.663158 0.409350 17 48 0 -1.390402 -1.923653 4.527600 18 34 0 -1.927518 -3.893918 2.799674 19 34 0 -5.267866 -2.086119 5.006928 20 48 0 -4.675992 -3.131369 2.691796 21 48 0 -4.509549 -3.750937 -1.862943 22 34 0 -1.743352 -4.464811 -1.629890 23 48 0 -1.305437 -3.054368 -3.874704 24 34 0 -4.911315 -3.387106 -4.417042 25 48 0 -4.431554 -0.842803 -4.133402 26 34 0 -1.637212 -0.509743 -4.683504 27 48 0 1.562924 3.700326 -2.701180 28 34 0 4.354789 3.841782 -3.103724 29 48 0 4.429783 4.961773 -0.693012 30 48 0 4.726994 1.151074 -2.532608 31 34 0 1.278360 5.473152 -0.605068 32 34 0 1.502949 0.952474 -2.500362 33 48 0 1.701368 4.167728 1.702864 34 48 0 2.069932 0.014224 0.022154 35 34 0 4.817332 4.504608 1.858365 36 34 0 5.031100 0.046668 0.036109 37 48 0 5.150959 1.890895 2.170055 38 34 0 1.436213 1.539266 2.223705 39 48 0 2.035267 0.341933 4.533759 40 34 0 1.484886 -2.664787 0.446007 41 34 0 4.801076 0.831300 4.704970 42 48 0 5.160679 -2.725461 0.359522 43 48 0 4.892924 -1.769459 4.351803 44 34 0 4.831607 -3.875948 2.807474 45 34 0 1.448704 -2.198452 5.207507 46 48 0 2.023185 -3.502990 2.925483 47 48 0 2.008992 -4.090733 -1.805791 48 34 0 4.830572 -4.463490 -1.702163 49 48 0 4.694665 -2.896966 -3.844811 50 34 0 1.570365 -3.503658 -4.398808 51 48 0 1.946678 -0.818756 -4.477729 52 34 0 4.708510 -0.451965 -4.797511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0057677 0.0045899 0.0045754 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8903.7603366782 Hartrees. Warning! Se atom 10 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31467 LenP2D= 64969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.88124907 A.U. after 12 cycles Convg = 0.3180D-08 -V/T = 2.3052 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31467 LenP2D= 64969. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.008062806 0.002364347 -0.001102450 2 34 -0.002762812 0.000563100 0.007034720 3 48 0.001249132 0.000519743 -0.002482851 4 48 -0.002504954 -0.002924345 -0.002523247 5 34 0.005696528 -0.006123905 0.001536114 6 34 0.000017284 -0.002007111 0.003179240 7 48 0.002532834 0.004830127 0.000098081 8 48 -0.000704915 0.001260717 -0.005435102 9 34 0.000566278 -0.002121231 0.005635579 10 34 0.000055491 -0.001241949 -0.000701255 11 48 0.003123799 0.004224426 -0.002248234 12 34 0.000274177 0.000025694 0.002252516 13 48 0.001037371 -0.004727991 0.002597667 14 34 -0.001131448 -0.001008776 0.003676429 15 34 -0.000255449 -0.000720355 0.001390112 16 48 -0.002764799 0.005541271 -0.001484559 17 48 -0.000269428 -0.001725398 -0.005695050 18 34 -0.000510301 -0.001095796 0.003130111 19 34 0.002309220 0.006844979 0.000256303 20 48 -0.002558215 -0.000912438 0.001300254 21 48 0.004788398 0.003652390 0.000732587 22 34 -0.000113772 -0.001254713 0.002897515 23 48 0.001284304 0.001201568 -0.007257255 24 34 -0.006496307 -0.001012263 0.003911886 25 48 0.002856860 -0.003036318 0.000812517 26 34 -0.001323037 -0.000201362 0.003117426 27 48 0.004114149 -0.001671779 -0.006785865 28 34 -0.000426417 0.001362985 0.002368646 29 48 -0.004920489 0.000399921 -0.007679414 30 48 -0.001272998 -0.005114667 -0.003749609 31 34 0.002774922 -0.000792510 0.007950225 32 34 0.006212838 0.008696493 0.005816633 33 48 -0.001188174 -0.005602878 0.002058964 34 48 -0.000212689 0.002111937 0.002845151 35 34 0.005271668 0.000611416 -0.007078080 36 34 0.000223826 -0.000857711 -0.000738788 37 48 -0.002518762 0.003749394 -0.005225794 38 34 -0.004540537 -0.004070871 0.001076511 39 48 -0.000031709 0.003757883 -0.000565038 40 34 -0.001546695 -0.006257087 -0.000359264 41 34 0.000460746 0.001825297 0.001602607 42 48 -0.000992083 -0.001187333 -0.005351912 43 48 0.000557633 -0.002064485 -0.001678830 44 34 0.000471798 0.002793735 0.001551291 45 34 0.000135942 -0.000016722 0.003363890 46 48 0.004038628 0.001032934 0.000440451 47 48 -0.000112215 -0.000015433 -0.001030846 48 34 -0.000771007 -0.001030764 -0.000574919 49 48 0.001059169 0.003208211 -0.002664988 50 34 -0.000329294 -0.000261082 0.003582966 51 48 -0.003113295 0.000098651 -0.004554609 52 34 0.000321609 -0.001619948 0.000751566 ------------------------------------------------------------------- Cartesian Forces: Max 0.008696493 RMS 0.003214823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004455859 RMS 0.000300606 Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 36 37 DE= -1.16D-02 DEPred=-1.10D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 8.47D-01 DXNew= 5.0454D+00 2.5397D+00 Trust test= 1.06D+00 RLast= 8.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00313 0.00622 0.00812 0.00999 0.01304 Eigenvalues --- 0.01402 0.01467 0.01563 0.01620 0.01670 Eigenvalues --- 0.01728 0.01813 0.01832 0.01867 0.01938 Eigenvalues --- 0.02015 0.02068 0.02097 0.02120 0.02145 Eigenvalues --- 0.02181 0.02231 0.02253 0.02302 0.02332 Eigenvalues --- 0.02373 0.02417 0.02472 0.02503 0.02549 Eigenvalues --- 0.02619 0.02685 0.02702 0.02771 0.02840 Eigenvalues --- 0.02916 0.02966 0.03031 0.03054 0.03092 Eigenvalues --- 0.03134 0.03191 0.03255 0.03317 0.03397 Eigenvalues --- 0.03479 0.03521 0.03568 0.03647 0.03654 Eigenvalues --- 0.03816 0.03870 0.03950 0.04003 0.04118 Eigenvalues --- 0.04173 0.04226 0.04407 0.04472 0.04532 Eigenvalues --- 0.04736 0.04933 0.05144 0.05230 0.05422 Eigenvalues --- 0.05481 0.05680 0.05788 0.05919 0.06131 Eigenvalues --- 0.06283 0.06301 0.06430 0.06644 0.06846 Eigenvalues --- 0.07130 0.07680 0.08460 0.09481 0.11033 Eigenvalues --- 0.12501 0.12951 0.13367 0.13445 0.13575 Eigenvalues --- 0.14201 0.14517 0.14823 0.14872 0.15514 Eigenvalues --- 0.15669 0.15939 0.16284 0.16639 0.17109 Eigenvalues --- 0.17199 0.17594 0.17632 0.17803 0.18287 Eigenvalues --- 0.18403 0.18679 0.18879 0.18982 0.19122 Eigenvalues --- 0.19483 0.19741 0.20075 0.20237 0.20772 Eigenvalues --- 0.21134 0.21165 0.21535 0.21547 0.22144 Eigenvalues --- 0.22355 0.22412 0.22554 0.22813 0.23117 Eigenvalues --- 0.23616 0.23791 0.24235 0.24383 0.24546 Eigenvalues --- 0.24774 0.25291 0.25511 0.25920 0.26011 Eigenvalues --- 0.26889 0.27062 0.27310 0.27796 0.27907 Eigenvalues --- 0.28089 0.28410 0.28778 0.28893 0.29194 Eigenvalues --- 0.29417 0.29652 0.29970 0.31098 0.31129 Eigenvalues --- 0.31465 0.32305 0.34710 0.36891 0.54319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.24035537D-03. Matrix for removal 1 Erem= -1491.82477481584 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.20694221D-02 EMin= 3.12883795D-03 Iteration 1 RMS(Cart)= 0.00949239 RMS(Int)= 0.00021084 Iteration 2 RMS(Cart)= 0.00006056 RMS(Int)= 0.00015271 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015271 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.44696 0.00049 0.00000 0.02543 0.02562 5.47258 R2 6.88160 0.00021 0.00000 -0.05144 -0.05136 6.83025 R3 7.30575 -0.00046 0.00000 -0.03886 -0.03847 7.26728 R4 4.94307 0.00446 0.00000 0.04557 0.04589 4.98896 R5 5.06422 -0.00117 0.00000 -0.01943 -0.01944 5.04478 R6 7.14249 0.00160 0.00000 0.00189 0.00132 7.14381 R7 7.97902 0.00046 0.00000 0.01216 0.01184 7.99085 R8 8.66167 -0.00017 0.00000 0.02463 0.02457 8.68624 R9 5.20314 0.00122 0.00000 0.02416 0.02448 5.22761 R10 5.20804 -0.00031 0.00000 -0.00466 -0.00401 5.20403 R11 5.86350 -0.00267 0.00000 -0.15945 -0.15909 5.70441 R12 8.39159 0.00095 0.00000 0.02596 0.02551 8.41710 R13 6.81698 -0.00025 0.00000 -0.05333 -0.05325 6.76373 R14 5.19046 -0.00019 0.00000 0.00425 0.00471 5.19517 R15 8.26146 0.00056 0.00000 0.02035 0.01984 8.28131 R16 7.68235 -0.00087 0.00000 -0.05832 -0.05838 7.62396 R17 5.60123 0.00037 0.00000 0.04022 0.04000 5.64123 R18 7.80565 -0.00106 0.00000 -0.06142 -0.06160 7.74405 R19 8.37947 -0.00062 0.00000 -0.00939 -0.00944 8.37002 R20 5.16950 -0.00023 0.00000 0.00090 0.00085 5.17036 R21 8.75125 0.00044 0.00000 0.02549 0.02520 8.77645 R22 8.66416 0.00034 0.00000 0.02239 0.02208 8.68624 R23 8.08400 0.00025 0.00000 0.00534 0.00499 8.08899 R24 7.49019 -0.00066 0.00000 -0.03091 -0.03111 7.45908 R25 5.16130 0.00060 0.00000 -0.00403 -0.00365 5.15765 R26 7.58886 -0.00087 0.00000 -0.03904 -0.03884 7.55002 R27 5.40893 -0.00014 0.00000 0.01549 0.01547 5.42440 R28 8.12888 -0.00080 0.00000 -0.02953 -0.02965 8.09923 R29 8.10721 -0.00125 0.00000 -0.06454 -0.06451 8.04270 R30 5.03287 0.00245 0.00000 0.03278 0.03323 5.06609 R31 5.32429 0.00065 0.00000 0.00115 0.00116 5.32544 R32 5.13968 -0.00029 0.00000 -0.00054 -0.00030 5.13938 R33 7.80191 0.00098 0.00000 0.01648 0.01620 7.81811 R34 5.33544 0.00052 0.00000 0.02225 0.02212 5.35756 R35 7.36175 -0.00041 0.00000 -0.05347 -0.05335 7.30840 R36 5.03295 -0.00033 0.00000 -0.01541 -0.01548 5.01747 R37 8.59039 0.00004 0.00000 0.02648 0.02641 8.61681 R38 5.48211 -0.00055 0.00000 0.01276 0.01270 5.49481 R39 8.47187 -0.00055 0.00000 -0.00521 -0.00534 8.46653 R40 5.28139 0.00023 0.00000 -0.00118 -0.00113 5.28026 R41 7.85993 0.00047 0.00000 0.01805 0.01764 7.87758 R42 5.28050 -0.00054 0.00000 -0.01692 -0.01684 5.26366 R43 8.42403 -0.00073 0.00000 -0.01078 -0.01086 8.41317 R44 7.84955 0.00052 0.00000 0.01062 0.01030 7.85984 R45 7.91826 0.00015 0.00000 0.00775 0.00718 7.92543 R46 7.97407 0.00058 0.00000 0.01321 0.01255 7.98662 R47 5.09396 0.00092 0.00000 -0.00030 0.00020 5.09415 R48 5.21615 0.00024 0.00000 0.00844 0.00843 5.22458 R49 5.19303 0.00045 0.00000 0.01261 0.01267 5.20569 R50 7.54913 -0.00057 0.00000 -0.01812 -0.01798 7.53114 R51 5.16231 -0.00043 0.00000 -0.01334 -0.01312 5.14919 R52 8.74318 0.00061 0.00000 0.03811 0.03791 8.78109 R53 8.00954 0.00005 0.00000 -0.00258 -0.00271 8.00683 R54 7.70658 -0.00071 0.00000 -0.05043 -0.05020 7.65638 R55 8.34993 -0.00059 0.00000 -0.01369 -0.01362 8.33632 R56 5.43190 -0.00044 0.00000 0.00248 0.00262 5.43452 R57 8.27505 -0.00086 0.00000 -0.04930 -0.04946 8.22558 R58 5.17890 -0.00047 0.00000 0.00482 0.00498 5.18388 R59 5.40944 -0.00054 0.00000 0.00989 0.00994 5.41938 R60 7.50103 -0.00115 0.00000 -0.07492 -0.07515 7.42588 R61 4.89293 0.00323 0.00000 0.01382 0.01431 4.90724 R62 6.95602 0.00107 0.00000 -0.01849 -0.01910 6.93692 R63 5.12373 -0.00023 0.00000 0.00219 0.00240 5.12614 R64 5.12339 -0.00106 0.00000 -0.01019 -0.01009 5.11330 R65 5.05662 0.00006 0.00000 -0.00096 -0.00068 5.05594 R66 7.90710 0.00019 0.00000 0.00918 0.00903 7.91613 R67 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0.00000 -0.00173 -0.00177 -0.99262 D1925 0.07158 -0.00011 0.00000 -0.00878 -0.00880 0.06278 D1926 -0.60389 0.00014 0.00000 0.00649 0.00646 -0.59742 D1927 -0.04377 -0.00003 0.00000 -0.00197 -0.00199 -0.04576 D1928 1.42510 -0.00019 0.00000 -0.00997 -0.00998 1.41513 D1929 1.61542 -0.00009 0.00000 -0.00602 -0.00600 1.60942 D1930 -0.40079 -0.00020 0.00000 -0.00315 -0.00315 -0.40394 D1931 0.66164 -0.00031 0.00000 -0.01020 -0.01019 0.65146 D1932 -0.01382 -0.00006 0.00000 0.00507 0.00508 -0.00875 D1933 0.54629 -0.00022 0.00000 -0.00339 -0.00338 0.54291 D1934 2.01517 -0.00038 0.00000 -0.01139 -0.01136 2.00380 D1935 2.20548 -0.00028 0.00000 -0.00744 -0.00738 2.19810 D1936 -1.50283 -0.00002 0.00000 -0.00885 -0.00883 -1.51166 D1937 -0.44040 -0.00013 0.00000 -0.01589 -0.01586 -0.45626 D1938 -1.11587 0.00012 0.00000 -0.00062 -0.00060 -1.11647 D1939 -0.55575 -0.00005 0.00000 -0.00909 -0.00906 -0.56481 D1940 0.91312 -0.00021 0.00000 -0.01708 -0.01704 0.89608 D1941 1.10344 -0.00011 0.00000 -0.01313 -0.01306 1.09038 D1942 0.61469 0.00010 0.00000 0.00297 0.00289 0.61758 D1943 1.67712 -0.00001 0.00000 -0.00408 -0.00414 1.67298 D1944 1.00166 0.00024 0.00000 0.01119 0.01112 1.01278 D1945 1.56177 0.00007 0.00000 0.00273 0.00267 1.56444 D1946 3.03065 -0.00009 0.00000 -0.00527 -0.00532 3.02533 D1947 -3.06222 0.00001 0.00000 -0.00132 -0.00134 -3.06356 D1948 0.75479 0.00019 0.00000 0.00373 0.00377 0.75857 D1949 1.81723 0.00008 0.00000 -0.00331 -0.00326 1.81397 D1950 1.14176 0.00032 0.00000 0.01195 0.01200 1.15376 D1951 1.70188 0.00016 0.00000 0.00349 0.00355 1.70542 D1952 -3.11243 0.00000 0.00000 -0.00450 -0.00444 -3.11687 D1953 -2.92212 0.00010 0.00000 -0.00055 -0.00046 -2.92258 D1954 1.01337 -0.00072 0.00000 -0.02103 -0.02121 0.99216 D1955 1.59137 -0.00018 0.00000 -0.01263 -0.01271 1.57866 D1956 0.94734 -0.00051 0.00000 -0.00938 -0.00934 0.93800 D1957 1.52535 0.00003 0.00000 -0.00097 -0.00085 1.52450 D1958 -0.25361 -0.00073 0.00000 -0.02244 -0.02229 -0.27590 D1959 0.32439 -0.00018 0.00000 -0.01404 -0.01379 0.31060 D1960 -0.98897 -0.00067 0.00000 -0.01967 -0.01969 -1.00866 D1961 -0.41097 -0.00013 0.00000 -0.01126 -0.01119 -0.42216 D1962 -0.62680 -0.00061 0.00000 -0.01358 -0.01360 -0.64040 D1963 -0.04879 -0.00007 0.00000 -0.00517 -0.00511 -0.05390 D1964 -1.46062 -0.00046 0.00000 -0.00339 -0.00336 -1.46397 D1965 -0.88261 0.00008 0.00000 0.00502 0.00513 -0.87748 D1966 -1.39736 -0.00027 0.00000 -0.02401 -0.02403 -1.42139 D1967 -1.83328 -0.00009 0.00000 -0.00988 -0.00986 -1.84314 D1968 -0.87587 -0.00028 0.00000 -0.01760 -0.01754 -0.89341 D1969 0.33427 -0.00031 0.00000 -0.02181 -0.02179 0.31248 D1970 0.98505 -0.00005 0.00000 -0.00875 -0.00868 0.97637 D1971 -0.15828 0.00004 0.00000 -0.01413 -0.01414 -0.17242 D1972 -0.59420 0.00022 0.00000 0.00001 0.00003 -0.59417 D1973 0.36321 0.00003 0.00000 -0.00771 -0.00765 0.35556 D1974 1.57335 0.00000 0.00000 -0.01192 -0.01190 1.56145 D1975 2.22413 0.00026 0.00000 0.00113 0.00121 2.22534 D1976 -1.23021 -0.00009 0.00000 -0.01404 -0.01404 -1.24424 D1977 -1.66613 0.00008 0.00000 0.00009 0.00013 -1.66600 D1978 -0.70871 -0.00010 0.00000 -0.00763 -0.00755 -0.71627 D1979 0.50142 -0.00013 0.00000 -0.01184 -0.01179 0.48963 D1980 1.15220 0.00013 0.00000 0.00122 0.00131 1.15352 D1981 0.76864 0.00022 0.00000 0.00974 0.00965 0.77829 D1982 0.33272 0.00039 0.00000 0.02387 0.02382 0.35654 D1983 1.29013 0.00021 0.00000 0.01615 0.01614 1.30627 D1984 2.50027 0.00018 0.00000 0.01194 0.01189 2.51216 D1985 -3.13214 0.00044 0.00000 0.02500 0.02500 -3.10714 D1986 0.36071 -0.00002 0.00000 -0.01161 -0.01164 0.34907 D1987 -0.07521 0.00016 0.00000 0.00253 0.00253 -0.07268 D1988 0.88220 -0.00003 0.00000 -0.00519 -0.00515 0.87705 D1989 2.09234 -0.00006 0.00000 -0.00940 -0.00940 2.08294 D1990 2.74312 0.00020 0.00000 0.00365 0.00371 2.74683 D1991 -2.90326 0.00028 0.00000 0.02756 0.02781 -2.87545 D1992 -1.64428 0.00051 0.00000 0.03907 0.03829 -1.60600 D1993 3.11148 0.00008 0.00000 0.00488 0.00479 3.11627 D1994 1.77221 -0.00026 0.00000 -0.01852 -0.01866 1.75355 D1995 -1.83051 0.00069 0.00000 0.04193 0.04224 -1.78826 D1996 0.68360 0.00006 0.00000 0.00250 0.00241 0.68601 D1997 -3.04606 -0.00008 0.00000 -0.00714 -0.00720 -3.05326 D1998 2.54308 -0.00040 0.00000 -0.01270 -0.01279 2.53028 D1999 1.46242 0.00009 0.00000 0.01104 0.01090 1.47333 D2000 1.62709 -0.00014 0.00000 -0.00378 -0.00392 1.62316 D2001 -0.06649 -0.00001 0.00000 -0.00244 -0.00247 -0.06896 D2002 2.48703 -0.00015 0.00000 -0.01208 -0.01207 2.47495 D2003 1.79298 -0.00046 0.00000 -0.01764 -0.01767 1.77531 D2004 0.71233 0.00003 0.00000 0.00610 0.00603 0.71836 D2005 0.87699 -0.00020 0.00000 -0.00872 -0.00880 0.86819 D2006 -2.51665 0.00033 0.00000 0.01300 0.01295 -2.50370 D2007 0.03687 0.00020 0.00000 0.00336 0.00334 0.04021 D2008 -0.65717 -0.00012 0.00000 -0.00219 -0.00226 -0.65943 D2009 -1.73782 0.00037 0.00000 0.02154 0.02144 -1.71638 D2010 -1.57316 0.00014 0.00000 0.00673 0.00661 -1.56655 D2011 -1.77276 0.00028 0.00000 0.01290 0.01288 -1.75988 D2012 0.78076 0.00015 0.00000 0.00326 0.00327 0.78403 D2013 0.08672 -0.00017 0.00000 -0.00229 -0.00233 0.08439 D2014 -0.99394 0.00032 0.00000 0.02144 0.02137 -0.97256 D2015 -0.82928 0.00009 0.00000 0.00662 0.00655 -0.82273 D2016 -0.85985 -0.00011 0.00000 -0.01101 -0.01093 -0.87078 D2017 1.69367 -0.00024 0.00000 -0.02065 -0.02053 1.67314 D2018 0.99962 -0.00056 0.00000 -0.02621 -0.02613 0.97349 D2019 -0.08103 -0.00007 0.00000 -0.00247 -0.00243 -0.08346 D2020 0.08363 -0.00030 0.00000 -0.01729 -0.01726 0.06637 D2021 -0.98555 0.00020 0.00000 0.01026 0.01025 -0.97530 D2022 1.56797 0.00007 0.00000 0.00062 0.00064 1.56861 D2023 0.87392 -0.00025 0.00000 -0.00494 -0.00495 0.86897 D2024 -0.20673 0.00024 0.00000 0.01880 0.01874 -0.18799 D2025 -0.04207 0.00001 0.00000 0.00398 0.00392 -0.03815 D2026 -0.73658 -0.00030 0.00000 -0.01352 -0.01369 -0.75027 D2027 0.25027 -0.00016 0.00000 -0.00859 -0.00878 0.24149 D2028 3.07218 -0.00019 0.00000 -0.00966 -0.00981 3.06237 D2029 -2.47729 0.00000 0.00000 0.00078 0.00065 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0.01687 0.01686 0.84592 D2048 1.89005 0.00003 0.00000 0.00025 0.00017 1.89022 D2049 1.73415 0.00021 0.00000 0.01424 0.01419 1.74835 D2050 -2.08048 0.00017 0.00000 0.00985 0.00984 -2.07064 D2051 -0.36512 0.00002 0.00000 0.00019 0.00005 -0.36507 D2052 -1.56346 0.00001 0.00000 -0.00024 -0.00030 -1.56375 D2053 1.78868 -0.00022 0.00000 -0.00901 -0.00909 1.77958 D2054 2.77552 -0.00007 0.00000 -0.00408 -0.00419 2.77134 D2055 -0.68575 -0.00011 0.00000 -0.00514 -0.00521 -0.69096 D2056 0.04796 0.00008 0.00000 0.00529 0.00525 0.05321 D2057 1.10896 -0.00020 0.00000 -0.01133 -0.01145 1.09751 D2058 0.95306 -0.00002 0.00000 0.00266 0.00258 0.95564 D2059 -2.86157 -0.00006 0.00000 -0.00172 -0.00177 -2.86334 D2060 -1.14622 -0.00020 0.00000 -0.01138 -0.01156 -1.15778 D2061 -2.34455 -0.00022 0.00000 -0.01181 -0.01191 -2.35646 D2062 0.81827 0.00024 0.00000 0.01492 0.01486 0.83313 D2063 1.80512 0.00038 0.00000 0.01985 0.01977 1.82488 D2064 -1.65616 0.00035 0.00000 0.01878 0.01874 -1.63741 D2065 -0.92245 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D2877 -0.68168 -0.00009 0.00000 -0.00278 -0.00271 -0.68440 D2878 -0.39536 0.00009 0.00000 -0.00789 -0.00779 -0.40316 D2879 -0.99295 0.00011 0.00000 -0.00537 -0.00529 -0.99825 D2880 -0.93586 -0.00009 0.00000 0.00176 0.00190 -0.93397 D2881 -1.53345 -0.00007 0.00000 0.00428 0.00440 -1.52906 D2882 1.76364 0.00003 0.00000 0.00830 0.00853 1.77218 D2883 1.16605 0.00005 0.00000 0.01082 0.01103 1.17709 D2884 -1.56495 0.00027 0.00000 0.01973 0.01961 -1.54534 D2885 0.04069 0.00008 0.00000 0.00393 0.00398 0.04467 D2886 0.83760 -0.00004 0.00000 -0.00149 -0.00151 0.83609 D2887 1.71091 -0.00020 0.00000 -0.00812 -0.00809 1.70281 D2888 0.75464 0.00026 0.00000 0.01751 0.01748 0.77212 D2889 2.49622 -0.00014 0.00000 -0.00620 -0.00617 2.49005 D2890 -0.68183 0.00004 0.00000 -0.00509 -0.00505 -0.68688 D2891 0.11508 -0.00008 0.00000 -0.01052 -0.01054 0.10454 D2892 0.98838 -0.00024 0.00000 -0.01715 -0.01712 0.97126 D2893 0.03212 0.00022 0.00000 0.00849 0.00845 0.04057 D2894 1.77370 -0.00018 0.00000 -0.01523 -0.01520 1.75850 D2895 -1.77062 0.00026 0.00000 0.01347 0.01353 -1.75709 D2896 -0.97371 0.00014 0.00000 0.00804 0.00804 -0.96567 D2897 -0.10041 -0.00002 0.00000 0.00141 0.00146 -0.09895 D2898 -1.05667 0.00044 0.00000 0.02705 0.02704 -1.02964 D2899 0.68491 0.00004 0.00000 0.00334 0.00338 0.68829 D2900 -0.87331 0.00015 0.00000 0.00850 0.00857 -0.86474 D2901 -0.07640 0.00004 0.00000 0.00308 0.00308 -0.07332 D2902 0.79690 -0.00012 0.00000 -0.00355 -0.00350 0.79340 D2903 -0.15936 0.00033 0.00000 0.02208 0.02207 -0.13729 D2904 1.58222 -0.00007 0.00000 -0.00163 -0.00158 1.58064 D2905 -2.50503 0.00011 0.00000 0.00884 0.00887 -2.49616 D2906 -1.70812 0.00000 0.00000 0.00341 0.00338 -1.70474 D2907 -0.83481 -0.00016 0.00000 -0.00322 -0.00321 -0.83802 D2908 -1.79108 0.00029 0.00000 0.02241 0.02237 -1.76871 D2909 -0.04950 -0.00011 0.00000 -0.00130 -0.00129 -0.05078 D2910 -0.31025 0.00009 0.00000 0.00624 0.00618 -0.30407 D2911 -1.45761 -0.00002 0.00000 -0.00019 -0.00026 -1.45787 D2912 0.87141 -0.00018 0.00000 -0.00746 -0.00748 0.86392 D2913 0.37766 0.00010 0.00000 0.01026 0.01027 0.38793 D2914 0.06085 0.00001 0.00000 0.00243 0.00243 0.06327 D2915 -1.74047 -0.00022 0.00000 -0.01192 -0.01218 -1.75265 D2916 0.33865 0.00020 0.00000 0.00711 0.00709 0.34575 D2917 -0.80871 0.00009 0.00000 0.00068 0.00065 -0.80806 D2918 1.52031 -0.00007 0.00000 -0.00659 -0.00657 1.51374 D2919 1.02657 0.00021 0.00000 0.01113 0.01118 1.03775 D2920 0.70975 0.00013 0.00000 0.00330 0.00334 0.71309 D2921 -1.09157 -0.00011 0.00000 -0.01104 -0.01127 -1.10284 D2922 1.51670 -0.00013 0.00000 -0.00913 -0.00906 1.50764 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.170752 0.001800 NO RMS Displacement 0.009500 0.001200 NO Predicted change in Energy=-1.023516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.303950 3.223961 -2.675712 2 34 0 -1.469963 3.419985 -3.238475 3 48 0 -1.644761 4.951918 -0.941690 4 48 0 -1.342897 0.778807 -2.469228 5 34 0 -4.421458 5.417273 -1.210989 6 34 0 -5.543231 0.859572 -2.653147 7 48 0 -4.457367 3.948438 1.031388 8 48 0 -4.959497 -0.016201 -0.038958 9 34 0 -1.758842 4.430102 1.755085 10 34 0 -2.053157 -0.015092 0.050920 11 48 0 -1.432422 1.772428 2.066652 12 34 0 -5.771292 1.814787 1.909374 13 48 0 -4.652755 0.561459 4.078046 14 34 0 -5.740286 -2.644661 0.451003 15 34 0 -1.886826 1.052428 4.655057 16 48 0 -1.419419 -2.638203 0.604298 17 48 0 -1.409336 -1.580107 4.657486 18 34 0 -1.897448 -3.682099 3.075750 19 34 0 -5.221022 -1.721881 5.176592 20 48 0 -4.653545 -2.922243 2.920887 21 48 0 -4.472101 -3.880119 -1.595197 22 34 0 -1.701294 -4.580815 -1.295608 23 48 0 -1.318077 -3.337839 -3.641988 24 34 0 -4.810582 -3.731798 -4.193189 25 48 0 -4.389207 -1.155630 -4.068648 26 34 0 -1.588506 -0.853647 -4.642685 27 48 0 1.534674 3.506436 -2.961190 28 34 0 4.331360 3.601628 -3.382230 29 48 0 4.353020 4.879275 -1.048743 30 48 0 4.678278 0.963737 -2.615960 31 34 0 1.296576 5.455666 -1.020689 32 34 0 1.526012 0.767311 -2.563113 33 48 0 1.664952 4.293251 1.383249 34 48 0 2.059497 0.014919 0.022635 35 34 0 4.753375 4.636908 1.542165 36 34 0 5.022100 0.044835 0.037193 37 48 0 5.084961 2.043255 2.038980 38 34 0 1.442457 1.703826 2.093861 39 48 0 2.001760 0.672343 4.504478 40 34 0 1.492256 -2.621441 0.636772 41 34 0 4.767158 1.176118 4.653366 42 48 0 5.103564 -2.697604 0.564223 43 48 0 4.827463 -1.438712 4.475283 44 34 0 4.799328 -3.664083 3.104800 45 34 0 1.443635 -1.808676 5.371392 46 48 0 1.996143 -3.271088 3.186146 47 48 0 1.981248 -4.217453 -1.502866 48 34 0 4.792996 -4.584092 -1.364702 49 48 0 4.632250 -3.178377 -3.603501 50 34 0 1.572762 -3.835955 -4.137385 51 48 0 1.913448 -1.157080 -4.408872 52 34 0 4.681410 -0.805006 -4.756340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0057454 0.0046372 0.0046221 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8926.3180418284 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31492 LenP2D= 65100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.89209991 A.U. after 11 cycles Convg = 0.8393D-08 -V/T = 2.3052 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31492 LenP2D= 65100. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.005403962 0.000471772 0.000109677 2 34 -0.001884700 0.000492397 0.004225378 3 48 0.000892068 -0.000053374 0.001781577 4 48 -0.002330879 -0.002391821 -0.001165862 5 34 0.003012497 -0.003779062 -0.001646624 6 34 -0.000424492 -0.001145600 0.001962824 7 48 0.003138931 0.002866881 0.001146879 8 48 -0.000395677 0.000916456 -0.003834005 9 34 0.000418375 -0.002050749 0.004836326 10 34 0.000083534 -0.001151423 -0.001791339 11 48 0.002107940 0.004004358 -0.001178134 12 34 -0.000183441 0.000765648 0.001204429 13 48 0.001538740 -0.004188302 0.002893475 14 34 -0.000918728 -0.000976129 0.002430741 15 34 -0.000149464 -0.000166180 0.000512206 16 48 -0.002094447 0.004165049 -0.000401864 17 48 -0.000053498 -0.001066223 -0.004767977 18 34 0.000052586 -0.000551142 0.001938426 19 34 0.000952027 0.004910606 0.001024863 20 48 -0.002059449 -0.000041519 0.001866476 21 48 0.003355198 0.003636500 0.001274734 22 34 -0.000246605 -0.000693279 0.001811537 23 48 -0.000153234 0.000792198 -0.006662026 24 34 -0.003879222 -0.000672914 0.004766389 25 48 0.001999105 -0.003376088 0.001244347 26 34 -0.001210308 -0.000223159 0.002450173 27 48 0.002837057 -0.001970108 -0.005188140 28 34 0.000185567 0.001038661 0.001811878 29 48 -0.003683143 0.000273298 -0.006205420 30 48 -0.001589392 -0.004383473 -0.002962879 31 34 0.002983648 0.000241982 0.006302250 32 34 0.006534047 0.008870075 0.004503299 33 48 -0.000323014 -0.006037141 0.002004609 34 48 -0.000470009 0.001808978 0.003445191 35 34 0.003745480 0.000579416 -0.007083913 36 34 0.000505234 -0.001210168 -0.001273574 37 48 -0.002374638 0.003154947 -0.005016077 38 34 -0.003933859 -0.002631464 0.000802862 39 48 0.000415014 0.002041411 -0.000427657 40 34 -0.000755505 -0.005257892 -0.000848268 41 34 0.000672630 0.001241269 0.001052628 42 48 -0.000343290 -0.000782795 -0.004983184 43 48 0.000227163 -0.001198955 -0.000959048 44 34 0.000135829 0.002050273 0.001223100 45 34 0.000256975 0.000317738 0.002162612 46 48 0.002779081 0.000951577 0.000498671 47 48 -0.000479936 0.000747363 -0.001475729 48 34 -0.000453066 0.000400580 -0.000193889 49 48 0.000639033 0.000028056 -0.001807562 50 34 -0.000364585 -0.000350294 0.002541862 51 48 -0.003111274 -0.000810803 -0.004060239 52 34 -0.000197938 0.000392568 0.000103993 ------------------------------------------------------------------- Cartesian Forces: Max 0.008870075 RMS 0.002626921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003723997 RMS 0.000248515 Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -1.09D-02 DEPred=-1.02D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 8.35D-01 DXNew= 5.0454D+00 2.5042D+00 Trust test= 1.06D+00 RLast= 8.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00327 0.00635 0.00819 0.01035 0.01260 Eigenvalues --- 0.01379 0.01411 0.01538 0.01555 0.01633 Eigenvalues --- 0.01717 0.01799 0.01828 0.01847 0.01938 Eigenvalues --- 0.02017 0.02053 0.02085 0.02107 0.02124 Eigenvalues --- 0.02180 0.02212 0.02270 0.02284 0.02329 Eigenvalues --- 0.02340 0.02399 0.02438 0.02502 0.02531 Eigenvalues --- 0.02597 0.02677 0.02707 0.02759 0.02824 Eigenvalues --- 0.02929 0.02959 0.03026 0.03056 0.03093 Eigenvalues --- 0.03132 0.03180 0.03262 0.03313 0.03389 Eigenvalues --- 0.03463 0.03510 0.03545 0.03620 0.03635 Eigenvalues --- 0.03795 0.03853 0.03950 0.03989 0.04132 Eigenvalues --- 0.04184 0.04241 0.04417 0.04477 0.04508 Eigenvalues --- 0.04732 0.04826 0.05028 0.05119 0.05384 Eigenvalues --- 0.05423 0.05667 0.05784 0.05795 0.06046 Eigenvalues --- 0.06177 0.06285 0.06381 0.06421 0.06672 Eigenvalues --- 0.07021 0.07456 0.07861 0.09384 0.10781 Eigenvalues --- 0.12407 0.12823 0.13198 0.13272 0.13515 Eigenvalues --- 0.14058 0.14260 0.14625 0.14674 0.15274 Eigenvalues --- 0.15546 0.15766 0.16198 0.16525 0.17011 Eigenvalues --- 0.17180 0.17505 0.17656 0.17793 0.18259 Eigenvalues --- 0.18351 0.18620 0.18875 0.19006 0.19162 Eigenvalues --- 0.19521 0.19773 0.20106 0.20231 0.20834 Eigenvalues --- 0.21117 0.21214 0.21525 0.21602 0.22107 Eigenvalues --- 0.22377 0.22461 0.22571 0.22879 0.23180 Eigenvalues --- 0.23661 0.23831 0.24233 0.24389 0.24661 Eigenvalues --- 0.24830 0.25376 0.25526 0.25958 0.26084 Eigenvalues --- 0.26885 0.27184 0.27361 0.27818 0.27935 Eigenvalues --- 0.28129 0.28421 0.28747 0.28851 0.29151 Eigenvalues --- 0.29362 0.29593 0.29962 0.31119 0.31149 Eigenvalues --- 0.31496 0.32336 0.34771 0.36753 0.53680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.48421493D-03. Matrix for removal 1 Erem= -1491.84236902908 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.04587933D-02 EMin= 3.27101274D-03 Iteration 1 RMS(Cart)= 0.00977293 RMS(Int)= 0.00020779 Iteration 2 RMS(Cart)= 0.00005972 RMS(Int)= 0.00014544 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.47258 0.00031 0.00000 0.02064 0.02080 5.49338 R2 6.83025 0.00064 0.00000 -0.02155 -0.02150 6.80875 R3 7.26728 -0.00005 0.00000 -0.02904 -0.02874 7.23854 R4 4.98896 0.00270 0.00000 0.05915 0.05923 5.04820 R5 5.04478 -0.00063 0.00000 -0.02540 -0.02537 5.01940 R6 7.14381 0.00146 0.00000 0.02479 0.02457 7.16839 R7 7.99085 0.00060 0.00000 0.01399 0.01369 8.00454 R8 8.68624 -0.00007 0.00000 0.00851 0.00848 8.69472 R9 5.22761 0.00089 0.00000 0.02329 0.02332 5.25093 R10 5.20403 -0.00003 0.00000 -0.00552 -0.00512 5.19891 R11 5.70441 -0.00191 0.00000 -0.14427 -0.14397 5.56043 R12 8.41710 0.00088 0.00000 0.02820 0.02784 8.44494 R13 6.76373 0.00025 0.00000 -0.02794 -0.02776 6.73597 R14 5.19517 -0.00020 0.00000 -0.00068 -0.00039 5.19478 R15 8.28131 0.00059 0.00000 0.02345 0.02310 8.30440 R16 7.62396 -0.00100 0.00000 -0.06698 -0.06700 7.55696 R17 5.64123 -0.00008 0.00000 0.02962 0.02936 5.67058 R18 7.74405 -0.00123 0.00000 -0.07137 -0.07131 7.67273 R19 8.37002 -0.00052 0.00000 -0.01603 -0.01605 8.35397 R20 5.17036 -0.00009 0.00000 -0.00214 -0.00221 5.16815 R21 8.77645 0.00042 0.00000 0.01943 0.01924 8.79569 R22 8.68624 0.00035 0.00000 0.01756 0.01723 8.70347 R23 8.08899 0.00040 0.00000 0.00842 0.00804 8.09703 R24 7.45908 -0.00097 0.00000 -0.04240 -0.04259 7.41649 R25 5.15765 0.00060 0.00000 -0.00221 -0.00176 5.15589 R26 7.55002 -0.00064 0.00000 -0.04190 -0.04169 7.50833 R27 5.42440 -0.00033 0.00000 0.00671 0.00668 5.43108 R28 8.09923 -0.00075 0.00000 -0.03794 -0.03802 8.06121 R29 8.04270 -0.00107 0.00000 -0.07104 -0.07096 7.97174 R30 5.06609 0.00180 0.00000 0.04041 0.04060 5.10669 R31 5.32544 0.00066 0.00000 0.00046 0.00049 5.32594 R32 5.13938 -0.00016 0.00000 -0.00627 -0.00608 5.13330 R33 7.81811 0.00095 0.00000 0.02288 0.02263 7.84074 R34 5.35756 0.00064 0.00000 0.02094 0.02096 5.37852 R35 7.30840 -0.00006 0.00000 -0.04342 -0.04329 7.26511 R36 5.01747 0.00012 0.00000 -0.01480 -0.01485 5.00263 R37 8.61681 0.00011 0.00000 0.01445 0.01435 8.63115 R38 5.49481 -0.00085 0.00000 -0.00155 -0.00156 5.49325 R39 8.46653 -0.00044 0.00000 -0.01203 -0.01213 8.45440 R40 5.28026 0.00015 0.00000 -0.00416 -0.00414 5.27612 R41 7.87758 0.00033 0.00000 0.01713 0.01678 7.89435 R42 5.26366 -0.00030 0.00000 -0.02202 -0.02194 5.24172 R43 8.41317 -0.00057 0.00000 -0.01917 -0.01916 8.39401 R44 7.85984 0.00053 0.00000 0.01024 0.00990 7.86974 R45 7.92543 0.00015 0.00000 0.00545 0.00482 7.93026 R46 7.98662 0.00046 0.00000 0.01346 0.01286 7.99948 R47 5.09415 0.00097 0.00000 0.00516 0.00549 5.09965 R48 5.22458 0.00032 0.00000 0.00712 0.00708 5.23165 R49 5.20569 0.00053 0.00000 0.01403 0.01402 5.21972 R50 7.53114 -0.00080 0.00000 -0.02815 -0.02806 7.50309 R51 5.14919 -0.00013 0.00000 -0.01599 -0.01579 5.13340 R52 8.78109 0.00056 0.00000 0.03270 0.03249 8.81358 R53 8.00683 0.00016 0.00000 -0.00344 -0.00360 8.00323 R54 7.65638 -0.00050 0.00000 -0.05285 -0.05242 7.60396 R55 8.33632 -0.00059 0.00000 -0.02168 -0.02156 8.31475 R56 5.43452 -0.00051 0.00000 -0.00526 -0.00505 5.42948 R57 8.22558 -0.00092 0.00000 -0.05710 -0.05728 8.16831 R58 5.18388 -0.00031 0.00000 -0.00250 -0.00236 5.18152 R59 5.41938 -0.00082 0.00000 -0.00300 -0.00302 5.41636 R60 7.42588 -0.00122 0.00000 -0.08024 -0.08041 7.34548 R61 4.90724 0.00251 0.00000 0.02944 0.03002 4.93726 R62 6.93692 0.00090 0.00000 -0.00123 -0.00187 6.93505 R63 5.12614 -0.00004 0.00000 -0.00233 -0.00207 5.12406 R64 5.11330 -0.00075 0.00000 -0.01799 -0.01786 5.09544 R65 5.05594 0.00002 0.00000 -0.00172 -0.00148 5.05446 R66 7.91613 0.00027 0.00000 0.00742 0.00726 7.92339 R67 5.14974 -0.00023 0.00000 -0.02354 -0.02319 5.12655 R68 7.53687 -0.00058 0.00000 -0.02869 -0.02836 7.50851 R69 7.48747 -0.00131 0.00000 -0.05200 -0.05195 7.43551 R70 5.16239 0.00002 0.00000 -0.01650 -0.01598 5.14641 R71 8.13476 0.00033 0.00000 0.00342 0.00308 8.13784 R72 8.34058 -0.00053 0.00000 -0.01870 -0.01865 8.32193 R73 5.50270 -0.00091 0.00000 -0.00999 -0.00981 5.49289 R74 8.17894 -0.00066 0.00000 -0.04763 -0.04764 8.13130 R75 8.12773 -0.00113 0.00000 -0.06206 -0.06203 8.06571 R76 5.05604 0.00003 0.00000 -0.00052 -0.00004 5.05599 R77 7.40184 -0.00101 0.00000 -0.06924 -0.06920 7.33264 R78 7.73000 -0.00063 0.00000 -0.03612 -0.03617 7.69383 R79 5.57432 0.00023 0.00000 0.02728 0.02706 5.60139 R80 7.70433 -0.00052 0.00000 -0.02637 -0.02640 7.67793 R81 5.41050 -0.00053 0.00000 0.00805 0.00817 5.41867 R82 4.94629 0.00106 0.00000 0.02403 0.02447 4.97075 R83 8.73075 -0.00006 0.00000 0.02109 0.02109 8.75184 R84 5.43049 -0.00093 0.00000 0.00015 0.00011 5.43059 R85 7.17879 -0.00155 0.00000 -0.09746 -0.09751 7.08129 R86 4.95891 0.00178 0.00000 0.03576 0.03733 4.99624 R87 6.95555 0.00077 0.00000 0.00020 -0.00147 6.95408 R88 5.06973 -0.00018 0.00000 -0.01067 -0.01006 5.05968 R89 7.16501 -0.00139 0.00000 -0.09547 -0.09578 7.06923 R90 5.08675 0.00010 0.00000 0.00201 0.00266 5.08941 R91 7.61424 -0.00047 0.00000 -0.02770 -0.02778 7.58646 R92 5.62189 -0.00008 0.00000 0.02277 0.02252 5.64442 R93 7.50832 -0.00062 0.00000 -0.03749 -0.03761 7.47071 R94 4.93856 0.00110 0.00000 0.02267 0.02427 4.96283 R95 5.43264 -0.00066 0.00000 0.00333 0.00313 5.43576 R96 5.34755 -0.00033 0.00000 0.00741 0.00735 5.35490 R97 6.93949 -0.00163 0.00000 -0.09038 -0.09060 6.84890 R98 7.66837 -0.00053 0.00000 -0.01944 -0.01936 7.64900 R99 5.21706 0.00109 0.00000 0.01381 0.01432 5.23138 R100 5.23060 0.00044 0.00000 0.02121 0.02164 5.25224 R101 8.34699 -0.00004 0.00000 -0.02240 -0.02322 8.32377 R102 8.73563 0.00034 0.00000 0.01860 0.01821 8.75384 R103 9.25534 0.00077 0.00000 0.04568 0.04525 9.30060 R104 5.02753 -0.00026 0.00000 -0.00096 -0.00057 5.02696 R105 5.23218 -0.00039 0.00000 -0.01907 -0.01886 5.21332 R106 7.99365 -0.00022 0.00000 -0.01906 -0.01912 7.97454 R107 5.87789 -0.00264 0.00000 -0.16187 -0.16006 5.71783 R108 6.93911 -0.00148 0.00000 -0.08027 -0.08044 6.85867 R109 4.97534 0.00063 0.00000 0.03228 0.03238 5.00772 R110 8.04251 0.00041 0.00000 0.00075 0.00086 8.04337 R111 5.96931 -0.00199 0.00000 -0.13362 -0.13345 5.83585 R112 7.25036 -0.00089 0.00000 -0.04292 -0.04282 7.20754 R113 5.34556 -0.00012 0.00000 0.02135 0.02142 5.36698 R114 9.06265 0.00012 0.00000 0.02682 0.02613 9.08878 R115 9.19966 0.00024 0.00000 0.01756 0.01716 9.21682 R116 8.04732 0.00023 0.00000 0.00856 0.00835 8.05567 R117 7.40538 -0.00012 0.00000 -0.00715 -0.00709 7.39829 R118 5.24707 0.00048 0.00000 0.00078 0.00083 5.24791 R119 5.09379 -0.00050 0.00000 0.00712 0.00787 5.10167 R120 5.18791 -0.00025 0.00000 -0.01512 -0.01458 5.17333 R121 5.09183 0.00032 0.00000 0.00988 0.01053 5.10236 R122 8.51658 0.00079 0.00000 0.02350 0.02309 8.53967 R123 5.87997 -0.00372 0.00000 -0.05719 -0.05712 5.82284 R124 7.83472 -0.00076 0.00000 -0.02470 -0.02458 7.81013 R125 5.09161 0.00052 0.00000 0.00209 0.00255 5.09416 R126 9.05620 0.00096 0.00000 0.03660 0.03639 9.09259 R127 5.59886 -0.00146 0.00000 -0.01433 -0.01435 5.58451 R128 7.86753 -0.00159 0.00000 -0.07122 -0.07106 7.79648 R129 5.18320 -0.00088 0.00000 -0.02492 -0.02477 5.15843 R130 8.56079 0.00045 0.00000 0.01201 0.01173 8.57251 R131 5.22649 -0.00091 0.00000 -0.02754 -0.02742 5.19908 R132 7.77260 -0.00087 0.00000 -0.06203 -0.06186 7.71074 R133 8.62048 0.00047 0.00000 0.00411 0.00392 8.62440 R134 8.50298 0.00031 0.00000 0.01074 0.01049 8.51347 R135 8.66665 0.00043 0.00000 0.01524 0.01492 8.68157 R136 5.02959 0.00114 0.00000 0.02822 0.02835 5.05794 R137 5.34655 -0.00020 0.00000 0.00768 0.00801 5.35456 R138 5.27953 0.00035 0.00000 0.00298 0.00330 5.28284 R139 7.89721 -0.00135 0.00000 -0.05856 -0.05828 7.83893 R140 5.23967 0.00048 0.00000 0.00705 0.00742 5.24709 R141 9.38245 -0.00027 0.00000 0.00277 0.00227 9.38472 R142 8.04544 -0.00033 0.00000 -0.02448 -0.02463 8.02081 R143 5.06639 0.00111 0.00000 0.02842 0.02869 5.09508 R144 5.31930 -0.00070 0.00000 -0.00141 -0.00147 5.31783 R145 6.66567 -0.00059 0.00000 -0.04750 -0.04742 6.61826 R146 5.07718 -0.00010 0.00000 -0.01316 -0.01287 5.06431 R147 7.85742 0.00010 0.00000 -0.01417 -0.01441 7.84301 R148 5.06194 0.00146 0.00000 0.02665 0.02680 5.08875 R149 5.12824 -0.00014 0.00000 -0.00881 -0.00859 5.11964 R150 4.95407 -0.00023 0.00000 -0.01085 -0.01053 4.94354 R151 7.78178 0.00031 0.00000 0.00731 0.00704 7.78882 R152 5.16873 0.00089 0.00000 0.02507 0.02527 5.19400 R153 7.75926 -0.00063 0.00000 -0.04351 -0.04332 7.71594 R154 7.63684 -0.00048 0.00000 -0.03677 -0.03667 7.60018 R155 5.13228 0.00030 0.00000 -0.00064 -0.00055 5.13173 R156 7.97796 -0.00001 0.00000 -0.02087 -0.02093 7.95702 R157 4.93913 0.00024 0.00000 0.00287 0.00312 4.94224 R158 6.82289 -0.00066 0.00000 -0.05602 -0.05589 6.76700 R159 5.35127 -0.00016 0.00000 -0.00748 -0.00740 5.34387 R160 5.07743 -0.00004 0.00000 -0.00894 -0.00872 5.06870 R161 9.03966 0.00053 0.00000 0.02518 0.02488 9.06454 R162 5.36477 -0.00061 0.00000 -0.02386 -0.02390 5.34087 R163 6.68658 -0.00058 0.00000 -0.06337 -0.06347 6.62311 R164 5.08933 0.00042 0.00000 -0.00167 -0.00143 5.08790 R165 7.97620 0.00031 0.00000 -0.00115 -0.00158 7.97462 R166 5.00478 0.00010 0.00000 -0.01871 -0.01859 4.98618 R167 6.58052 -0.00030 0.00000 -0.02808 -0.02825 6.55227 R168 4.98699 0.00015 0.00000 0.03007 0.03005 5.01704 R169 5.12884 0.00010 0.00000 0.00214 0.00237 5.13120 R170 5.31356 -0.00019 0.00000 0.01037 0.01054 5.32410 A1 1.66608 0.00007 0.00000 -0.00371 -0.00369 1.66239 A2 2.11283 -0.00025 0.00000 -0.00984 -0.00988 2.10295 A3 1.78985 -0.00009 0.00000 -0.00211 -0.00214 1.78771 A4 1.90154 -0.00016 0.00000 -0.00007 -0.00009 1.90145 A5 1.59455 -0.00013 0.00000 -0.00312 -0.00313 1.59143 A6 0.88847 0.00003 0.00000 -0.00974 -0.00966 0.87881 A7 2.43550 -0.00012 0.00000 -0.00149 -0.00157 2.43393 A8 1.75303 -0.00010 0.00000 0.00322 0.00317 1.75620 A9 2.23260 -0.00003 0.00000 0.00486 0.00475 2.23735 A10 2.13260 0.00017 0.00000 0.00196 0.00199 2.13459 A11 1.36316 -0.00026 0.00000 -0.01252 -0.01258 1.35058 A12 1.67141 -0.00005 0.00000 -0.00065 -0.00064 1.67077 A13 2.36094 0.00019 0.00000 0.01168 0.01162 2.37257 A14 1.85849 0.00014 0.00000 0.00528 0.00525 1.86374 A15 2.85380 0.00017 0.00000 0.00593 0.00580 2.85960 A16 1.71389 0.00008 0.00000 0.00276 0.00271 1.71660 A17 2.07033 0.00002 0.00000 0.00043 0.00035 2.07068 A18 1.92766 0.00025 0.00000 0.01331 0.01319 1.94085 A19 1.58893 -0.00005 0.00000 -0.00259 -0.00256 1.58637 A20 1.73997 -0.00027 0.00000 -0.01194 -0.01191 1.72806 A21 2.48632 0.00004 0.00000 -0.00242 -0.00246 2.48387 A22 2.48086 -0.00009 0.00000 -0.00814 -0.00811 2.47275 A23 1.93060 0.00006 0.00000 0.01011 0.01000 1.94059 A24 2.36307 -0.00004 0.00000 -0.00639 -0.00683 2.35624 A25 1.73667 -0.00015 0.00000 -0.00573 -0.00566 1.73101 A26 1.58001 0.00009 0.00000 -0.00849 -0.00846 1.57155 A27 1.90816 -0.00007 0.00000 -0.01144 -0.01139 1.89677 A28 1.55043 -0.00001 0.00000 -0.00210 -0.00205 1.54838 A29 1.73290 0.00005 0.00000 -0.00265 -0.00267 1.73022 A30 1.65314 0.00018 0.00000 0.00682 0.00669 1.65983 A31 1.56004 0.00002 0.00000 -0.00156 -0.00159 1.55845 A32 2.48943 -0.00011 0.00000 -0.00727 -0.00725 2.48219 A33 2.56105 -0.00015 0.00000 -0.00451 -0.00456 2.55649 A34 1.85131 -0.00018 0.00000 -0.01352 -0.01350 1.83780 A35 2.04398 -0.00006 0.00000 -0.01143 -0.01142 2.03256 A36 1.66983 -0.00026 0.00000 -0.01272 -0.01272 1.65712 A37 0.98421 -0.00026 0.00000 -0.02088 -0.02084 0.96337 A38 1.61631 -0.00002 0.00000 -0.00019 -0.00020 1.61611 A39 1.66379 0.00005 0.00000 0.00659 0.00649 1.67028 A40 1.60487 0.00005 0.00000 0.00506 0.00500 1.60987 A41 1.47220 0.00006 0.00000 -0.00111 -0.00113 1.47107 A42 2.08948 0.00008 0.00000 0.00253 0.00250 2.09199 A43 2.21584 -0.00009 0.00000 -0.00368 -0.00369 2.21215 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-2.83829 0.00025 0.00000 0.01386 0.01410 -2.82419 D1855 -2.48693 0.00014 0.00000 0.01175 0.01200 -2.47493 D1856 2.15461 0.00048 0.00000 0.02055 0.02076 2.17537 D1857 0.50052 -0.00022 0.00000 -0.00920 -0.00928 0.49124 D1858 1.37736 -0.00022 0.00000 -0.01211 -0.01211 1.36525 D1859 0.04035 -0.00007 0.00000 -0.00039 -0.00044 0.03990 D1860 2.14246 0.00001 0.00000 -0.00702 -0.00691 2.13555 D1861 -0.88536 -0.00003 0.00000 0.00198 0.00186 -0.88350 D1862 -0.00852 -0.00002 0.00000 -0.00093 -0.00096 -0.00949 D1863 -1.34553 0.00013 0.00000 0.01079 0.01070 -1.33483 D1864 0.75658 0.00021 0.00000 0.00416 0.00424 0.76082 D1865 0.04072 -0.00004 0.00000 -0.00049 -0.00059 0.04013 D1866 0.91755 -0.00003 0.00000 -0.00340 -0.00342 0.91414 D1867 -0.41945 0.00012 0.00000 0.00832 0.00825 -0.41120 D1868 1.68266 0.00020 0.00000 0.00169 0.00179 1.68444 D1869 -1.65161 -0.00021 0.00000 -0.00224 -0.00243 -1.65405 D1870 -0.77477 -0.00020 0.00000 -0.00515 -0.00526 -0.78004 D1871 -2.11178 -0.00005 0.00000 0.00657 0.00640 -2.10538 D1872 -0.00967 0.00002 0.00000 -0.00006 -0.00006 -0.00973 D1873 1.02126 -0.00014 0.00000 -0.00649 -0.00652 1.01474 D1874 0.41593 -0.00019 0.00000 -0.00508 -0.00507 0.41086 D1875 0.02476 -0.00016 0.00000 -0.00691 -0.00695 0.01781 D1876 -1.79745 -0.00044 0.00000 -0.01943 -0.01980 -1.81725 D1877 1.63586 -0.00030 0.00000 -0.01806 -0.01826 1.61760 D1878 1.03052 -0.00035 0.00000 -0.01665 -0.01681 1.01372 D1879 0.63935 -0.00032 0.00000 -0.01848 -0.01869 0.62067 D1880 -1.18285 -0.00060 0.00000 -0.03100 -0.03154 -1.21439 D1881 0.54577 -0.00030 0.00000 -0.01590 -0.01586 0.52991 D1882 -0.05957 -0.00035 0.00000 -0.01449 -0.01440 -0.07397 D1883 -0.45074 -0.00033 0.00000 -0.01632 -0.01628 -0.46702 D1884 -2.27294 -0.00060 0.00000 -0.02885 -0.02913 -2.30208 D1885 -0.98738 -0.00003 0.00000 -0.00237 -0.00238 -0.98976 D1886 -1.59272 -0.00008 0.00000 -0.00096 -0.00092 -1.59364 D1887 -1.98389 -0.00005 0.00000 -0.00279 -0.00280 -1.98669 D1888 2.47709 -0.00033 0.00000 -0.01532 -0.01565 2.46144 D1889 -0.67639 -0.00009 0.00000 -0.00529 -0.00526 -0.68166 D1890 -1.28173 -0.00014 0.00000 -0.00387 -0.00381 -1.28554 D1891 -1.67290 -0.00011 0.00000 -0.00570 -0.00569 -1.67859 D1892 2.78808 -0.00039 0.00000 -0.01823 -0.01854 2.76954 D1893 1.54326 -0.00031 0.00000 -0.01877 -0.01892 1.52434 D1894 0.04284 0.00000 0.00000 0.00194 0.00195 0.04479 D1895 0.63906 -0.00025 0.00000 -0.00775 -0.00773 0.63132 D1896 -0.22020 0.00006 0.00000 0.00951 0.00958 -0.21061 D1897 0.97384 0.00001 0.00000 0.00144 0.00148 0.97532 D1898 -1.68435 -0.00006 0.00000 0.00312 0.00314 -1.68121 D1899 -1.43465 0.00006 0.00000 0.00577 0.00583 -1.42882 D1900 -1.53867 0.00002 0.00000 -0.00100 -0.00095 -1.53963 D1901 -0.94246 -0.00023 0.00000 -0.01068 -0.01064 -0.95309 D1902 -1.80171 0.00008 0.00000 0.00657 0.00668 -1.79503 D1903 -0.60767 0.00003 0.00000 -0.00149 -0.00143 -0.60910 D1904 3.01732 -0.00004 0.00000 0.00018 0.00023 3.01755 D1905 -3.01616 0.00008 0.00000 0.00284 0.00292 -3.01324 D1906 -1.72445 -0.00003 0.00000 -0.00269 -0.00278 -1.72723 D1907 -1.12823 -0.00028 0.00000 -0.01237 -0.01247 -1.14070 D1908 -1.98748 0.00002 0.00000 0.00488 0.00485 -1.98263 D1909 -0.79344 -0.00003 0.00000 -0.00318 -0.00326 -0.79670 D1910 2.83154 -0.00010 0.00000 -0.00151 -0.00159 2.82995 D1911 3.08125 0.00003 0.00000 0.00115 0.00109 3.08234 D1912 -0.43493 0.00025 0.00000 0.01275 0.01273 -0.42221 D1913 0.16128 0.00000 0.00000 0.00307 0.00304 0.16433 D1914 -0.69797 0.00031 0.00000 0.02032 0.02036 -0.67761 D1915 0.49607 0.00026 0.00000 0.01225 0.01225 0.50832 D1916 -2.16213 0.00019 0.00000 0.01393 0.01391 -2.14821 D1917 -1.91242 0.00032 0.00000 0.01658 0.01660 -1.89582 D1918 0.57648 0.00014 0.00000 0.01001 0.00997 0.58645 D1919 1.17270 -0.00011 0.00000 0.00033 0.00029 1.17298 D1920 0.31344 0.00019 0.00000 0.01758 0.01760 0.33104 D1921 1.50748 0.00014 0.00000 0.00951 0.00950 1.51698 D1922 -1.15071 0.00007 0.00000 0.01119 0.01116 -1.13956 D1923 -0.90101 0.00020 0.00000 0.01384 0.01384 -0.88716 D1924 -0.99262 0.00003 0.00000 -0.00078 -0.00081 -0.99343 D1925 0.06278 -0.00006 0.00000 -0.00608 -0.00611 0.05667 D1926 -0.59742 0.00015 0.00000 0.00800 0.00796 -0.58947 D1927 -0.04576 -0.00001 0.00000 -0.00147 -0.00150 -0.04726 D1928 1.41513 -0.00012 0.00000 -0.00939 -0.00940 1.40573 D1929 1.60942 -0.00008 0.00000 -0.00816 -0.00815 1.60127 D1930 -0.40394 -0.00020 0.00000 -0.00616 -0.00615 -0.41009 D1931 0.65146 -0.00029 0.00000 -0.01146 -0.01145 0.64000 D1932 -0.00875 -0.00008 0.00000 0.00261 0.00262 -0.00613 D1933 0.54291 -0.00024 0.00000 -0.00686 -0.00684 0.53608 D1934 2.00380 -0.00035 0.00000 -0.01477 -0.01474 1.98906 D1935 2.19810 -0.00031 0.00000 -0.01354 -0.01349 2.18461 D1936 -1.51166 0.00001 0.00000 -0.00658 -0.00660 -1.51826 D1937 -0.45626 -0.00008 0.00000 -0.01188 -0.01190 -0.46816 D1938 -1.11647 0.00013 0.00000 0.00219 0.00217 -1.11430 D1939 -0.56481 -0.00003 0.00000 -0.00728 -0.00728 -0.57209 D1940 0.89608 -0.00014 0.00000 -0.01520 -0.01519 0.88090 D1941 1.09038 -0.00010 0.00000 -0.01396 -0.01394 1.07644 D1942 0.61758 0.00005 0.00000 0.00329 0.00322 0.62080 D1943 1.67298 -0.00003 0.00000 -0.00202 -0.00209 1.67090 D1944 1.01278 0.00017 0.00000 0.01206 0.01198 1.02476 D1945 1.56444 0.00001 0.00000 0.00259 0.00253 1.56697 D1946 3.02533 -0.00010 0.00000 -0.00533 -0.00537 3.01996 D1947 -3.06356 -0.00006 0.00000 -0.00409 -0.00412 -3.06768 D1948 0.75857 0.00016 0.00000 0.00399 0.00406 0.76262 D1949 1.81397 0.00008 0.00000 -0.00131 -0.00125 1.81272 D1950 1.15376 0.00028 0.00000 0.01276 0.01282 1.16659 D1951 1.70542 0.00012 0.00000 0.00329 0.00337 1.70879 D1952 -3.11687 0.00001 0.00000 -0.00462 -0.00453 -3.12140 D1953 -2.92258 0.00005 0.00000 -0.00339 -0.00328 -2.92586 D1954 0.99216 -0.00059 0.00000 -0.02326 -0.02339 0.96877 D1955 1.57866 -0.00014 0.00000 -0.01284 -0.01291 1.56575 D1956 0.93800 -0.00041 0.00000 -0.01006 -0.00998 0.92802 D1957 1.52450 0.00003 0.00000 0.00036 0.00050 1.52500 D1958 -0.27590 -0.00059 0.00000 -0.02314 -0.02301 -0.29891 D1959 0.31060 -0.00014 0.00000 -0.01272 -0.01253 0.29807 D1960 -1.00866 -0.00052 0.00000 -0.01988 -0.01994 -1.02860 D1961 -0.42216 -0.00007 0.00000 -0.00946 -0.00946 -0.43161 D1962 -0.64040 -0.00050 0.00000 -0.01511 -0.01513 -0.65553 D1963 -0.05390 -0.00006 0.00000 -0.00469 -0.00465 -0.05855 D1964 -1.46397 -0.00037 0.00000 -0.00530 -0.00525 -1.46923 D1965 -0.87748 0.00007 0.00000 0.00512 0.00523 -0.87225 D1966 -1.42139 -0.00019 0.00000 -0.02055 -0.02058 -1.44197 D1967 -1.84314 -0.00004 0.00000 -0.00707 -0.00708 -1.85022 D1968 -0.89341 -0.00021 0.00000 -0.01505 -0.01503 -0.90844 D1969 0.31248 -0.00014 0.00000 -0.01822 -0.01822 0.29426 D1970 0.97637 -0.00006 0.00000 -0.00659 -0.00656 0.96981 D1971 -0.17242 0.00005 0.00000 -0.01017 -0.01014 -0.18256 D1972 -0.59417 0.00020 0.00000 0.00331 0.00336 -0.59081 D1973 0.35556 0.00003 0.00000 -0.00467 -0.00459 0.35097 D1974 1.56145 0.00010 0.00000 -0.00784 -0.00778 1.55367 D1975 2.22534 0.00018 0.00000 0.00379 0.00388 2.22922 D1976 -1.24424 -0.00008 0.00000 -0.01221 -0.01221 -1.25645 D1977 -1.66600 0.00007 0.00000 0.00127 0.00129 -1.66471 D1978 -0.71627 -0.00010 0.00000 -0.00671 -0.00666 -0.72292 D1979 0.48963 -0.00003 0.00000 -0.00988 -0.00985 0.47977 D1980 1.15352 0.00005 0.00000 0.00174 0.00181 1.15533 D1981 0.77829 0.00013 0.00000 0.00939 0.00921 0.78750 D1982 0.35654 0.00028 0.00000 0.02287 0.02271 0.37924 D1983 1.30627 0.00011 0.00000 0.01489 0.01476 1.32102 D1984 2.51216 0.00018 0.00000 0.01172 0.01156 2.52372 D1985 -3.10714 0.00026 0.00000 0.02334 0.02323 -3.08391 D1986 0.34907 -0.00001 0.00000 -0.01016 -0.01017 0.33890 D1987 -0.07268 0.00014 0.00000 0.00331 0.00333 -0.06936 D1988 0.87705 -0.00003 0.00000 -0.00466 -0.00462 0.87243 D1989 2.08294 0.00004 0.00000 -0.00783 -0.00782 2.07512 D1990 2.74683 0.00012 0.00000 0.00379 0.00385 2.75068 D1991 -2.87545 0.00019 0.00000 0.02320 0.02335 -2.85210 D1992 -1.60600 0.00038 0.00000 0.03619 0.03543 -1.57056 D1993 3.11627 0.00006 0.00000 0.00543 0.00532 3.12159 D1994 1.75355 -0.00018 0.00000 -0.01718 -0.01737 1.73618 D1995 -1.78826 0.00054 0.00000 0.04292 0.04301 -1.74525 D1996 0.68601 0.00009 0.00000 0.00307 0.00299 0.68901 D1997 -3.05326 -0.00009 0.00000 -0.00682 -0.00689 -3.06014 D1998 2.53028 -0.00036 0.00000 -0.01443 -0.01454 2.51574 D1999 1.47333 0.00008 0.00000 0.01038 0.01022 1.48354 D2000 1.62316 -0.00011 0.00000 -0.00436 -0.00453 1.61863 D2001 -0.06896 0.00001 0.00000 -0.00170 -0.00172 -0.07068 D2002 2.47495 -0.00018 0.00000 -0.01159 -0.01160 2.46336 D2003 1.77531 -0.00044 0.00000 -0.01919 -0.01925 1.75606 D2004 0.71836 0.00000 0.00000 0.00561 0.00550 0.72386 D2005 0.86819 -0.00019 0.00000 -0.00913 -0.00925 0.85894 D2006 -2.50370 0.00029 0.00000 0.01488 0.01484 -2.48886 D2007 0.04021 0.00011 0.00000 0.00499 0.00496 0.04518 D2008 -0.65943 -0.00016 0.00000 -0.00261 -0.00269 -0.66212 D2009 -1.71638 0.00028 0.00000 0.02219 0.02206 -1.69432 D2010 -1.56655 0.00009 0.00000 0.00745 0.00731 -1.55924 D2011 -1.75988 0.00029 0.00000 0.01419 0.01418 -1.74570 D2012 0.78403 0.00011 0.00000 0.00429 0.00430 0.78833 D2013 0.08439 -0.00016 0.00000 -0.00331 -0.00336 0.08103 D2014 -0.97256 0.00028 0.00000 0.02150 0.02140 -0.95117 D2015 -0.82273 0.00009 0.00000 0.00675 0.00665 -0.81608 D2016 -0.87078 -0.00002 0.00000 -0.00882 -0.00873 -0.87951 D2017 1.67314 -0.00020 0.00000 -0.01871 -0.01861 1.65452 D2018 0.97349 -0.00047 0.00000 -0.02631 -0.02627 0.94722 D2019 -0.08346 -0.00003 0.00000 -0.00151 -0.00151 -0.08497 D2020 0.06637 -0.00022 0.00000 -0.01625 -0.01626 0.05011 D2021 -0.97530 0.00022 0.00000 0.01200 0.01200 -0.96331 D2022 1.56861 0.00003 0.00000 0.00211 0.00212 1.57073 D2023 0.86897 -0.00024 0.00000 -0.00549 -0.00554 0.86343 D2024 -0.18799 0.00021 0.00000 0.01932 0.01922 -0.16877 D2025 -0.03815 0.00001 0.00000 0.00457 0.00447 -0.03368 D2026 -0.75027 -0.00025 0.00000 -0.01343 -0.01360 -0.76387 D2027 0.24149 -0.00011 0.00000 -0.00790 -0.00809 0.23340 D2028 3.06237 -0.00013 0.00000 -0.00896 -0.00911 3.05326 D2029 -2.47664 0.00003 0.00000 0.00134 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-0.01240 -1.20719 D2805 -0.16277 0.00001 0.00000 -0.01358 -0.01372 -0.17649 D2806 -1.19279 0.00027 0.00000 -0.00329 -0.00332 -1.19611 D2807 0.94353 0.00004 0.00000 -0.00294 -0.00307 0.94046 D2808 0.45725 -0.00003 0.00000 -0.01131 -0.01142 0.44583 D2809 -0.75424 0.00003 0.00000 -0.00125 -0.00132 -0.75556 D2810 0.27778 0.00007 0.00000 -0.00254 -0.00264 0.27514 D2811 -0.75224 0.00034 0.00000 0.00776 0.00776 -0.74448 D2812 1.38408 0.00011 0.00000 0.00810 0.00801 1.39209 D2813 0.89780 0.00004 0.00000 -0.00027 -0.00034 0.89746 D2814 0.39386 0.00003 0.00000 -0.00270 -0.00272 0.39114 D2815 1.42588 0.00007 0.00000 -0.00398 -0.00405 1.42183 D2816 0.39586 0.00034 0.00000 0.00631 0.00636 0.40221 D2817 2.53218 0.00011 0.00000 0.00665 0.00660 2.53878 D2818 2.04590 0.00004 0.00000 -0.00172 -0.00175 2.04415 D2819 1.04843 0.00016 0.00000 0.00491 0.00492 1.05336 D2820 2.08045 0.00020 0.00000 0.00363 0.00360 2.08405 D2821 1.05043 0.00047 0.00000 0.01393 0.01401 1.06443 D2822 -3.09644 0.00024 0.00000 0.01427 0.01425 -3.08218 D2823 2.70048 0.00017 0.00000 0.00590 0.00590 2.70637 D2824 -0.07088 -0.00007 0.00000 -0.00370 -0.00373 -0.07462 D2825 0.88629 -0.00005 0.00000 0.00305 0.00301 0.88930 D2826 -0.87779 0.00008 0.00000 -0.00941 -0.00938 -0.88717 D2827 0.07939 0.00010 0.00000 -0.00267 -0.00263 0.07675 D2828 -0.84507 0.00015 0.00000 0.00761 0.00763 -0.83743 D2829 0.11211 0.00016 0.00000 0.01435 0.01438 0.12649 D2830 1.81453 0.00048 0.00000 0.02398 0.02390 1.83843 D2831 2.77170 0.00050 0.00000 0.03073 0.03065 2.80235 D2832 0.92492 0.00012 0.00000 0.00562 0.00562 0.93054 D2833 1.88209 0.00014 0.00000 0.01236 0.01237 1.89446 D2834 -0.26333 0.00012 0.00000 0.00636 0.00633 -0.25701 D2835 -1.39128 0.00006 0.00000 0.00178 0.00174 -1.38954 D2836 0.09698 0.00006 0.00000 0.00444 0.00442 0.10140 D2837 0.40867 -0.00004 0.00000 0.00687 0.00682 0.41550 D2838 -1.72696 -0.00004 0.00000 -0.00562 -0.00572 -1.73269 D2839 0.92870 -0.00004 0.00000 -0.00104 -0.00112 0.92758 D2840 0.42031 0.00020 0.00000 0.00790 0.00789 0.42820 D2841 -0.70764 0.00013 0.00000 0.00332 0.00330 -0.70434 D2842 0.78062 0.00014 0.00000 0.00598 0.00598 0.78660 D2843 1.09232 0.00004 0.00000 0.00841 0.00839 1.10070 D2844 -1.04332 0.00004 0.00000 -0.00408 -0.00416 -1.04748 D2845 1.61234 0.00004 0.00000 0.00050 0.00044 1.61278 D2846 -0.00890 0.00000 0.00000 0.00190 0.00190 -0.00700 D2847 2.89725 0.00001 0.00000 0.00095 0.00098 2.89823 D2848 2.26558 -0.00011 0.00000 -0.00419 -0.00424 2.26135 D2849 0.76891 0.00033 0.00000 0.02635 0.02653 0.79544 D2850 1.17276 -0.00005 0.00000 -0.00159 -0.00161 1.17115 D2851 -1.19844 0.00009 0.00000 0.00471 0.00472 -1.19371 D2852 1.70772 0.00010 0.00000 0.00377 0.00380 1.71152 D2853 1.07605 -0.00002 0.00000 -0.00138 -0.00141 1.07464 D2854 -0.42063 0.00042 0.00000 0.02916 0.02935 -0.39127 D2855 -0.01678 0.00004 0.00000 0.00122 0.00122 -0.01556 D2856 -2.27025 0.00014 0.00000 0.00659 0.00663 -2.26362 D2857 0.63591 0.00015 0.00000 0.00564 0.00570 0.64162 D2858 0.00424 0.00003 0.00000 0.00050 0.00049 0.00473 D2859 -1.49244 0.00047 0.00000 0.03104 0.03126 -1.46118 D2860 -1.08859 0.00009 0.00000 0.00309 0.00312 -1.08547 D2861 -2.90037 -0.00007 0.00000 -0.00317 -0.00317 -2.90354 D2862 0.00578 -0.00006 0.00000 -0.00411 -0.00409 0.00169 D2863 -0.62589 -0.00018 0.00000 -0.00926 -0.00930 -0.63519 D2864 -2.12256 0.00026 0.00000 0.02128 0.02146 -2.10110 D2865 -1.71872 -0.00012 0.00000 -0.00666 -0.00667 -1.72539 D2866 -0.68863 -0.00019 0.00000 -0.01025 -0.01035 -0.69897 D2867 2.21753 -0.00018 0.00000 -0.01119 -0.01127 2.20626 D2868 1.58586 -0.00030 0.00000 -0.01634 -0.01648 1.56938 D2869 0.08918 0.00014 0.00000 0.01420 0.01428 0.10347 D2870 0.49303 -0.00024 0.00000 -0.01374 -0.01385 0.47918 D2871 1.80549 -0.00010 0.00000 -0.00119 -0.00121 1.80427 D2872 0.36235 -0.00015 0.00000 -0.00939 -0.00931 0.35304 D2873 -0.23274 -0.00017 0.00000 -0.00646 -0.00638 -0.23912 D2874 1.44873 0.00000 0.00000 -0.00162 -0.00157 1.44716 D2875 0.85364 -0.00002 0.00000 0.00131 0.00136 0.85500 D2876 -0.08931 -0.00006 0.00000 -0.00510 -0.00504 -0.09435 D2877 -0.68440 -0.00008 0.00000 -0.00217 -0.00212 -0.68652 D2878 -0.40316 0.00016 0.00000 -0.00492 -0.00487 -0.40803 D2879 -0.99825 0.00013 0.00000 -0.00199 -0.00195 -1.00020 D2880 -0.93397 0.00000 0.00000 0.00093 0.00102 -0.93294 D2881 -1.52906 -0.00002 0.00000 0.00386 0.00395 -1.52511 D2882 1.77218 0.00009 0.00000 0.00647 0.00662 1.77880 D2883 1.17709 0.00007 0.00000 0.00940 0.00955 1.18664 D2884 -1.54534 0.00021 0.00000 0.01742 0.01735 -1.52799 D2885 0.04467 0.00006 0.00000 0.00398 0.00402 0.04869 D2886 0.83609 -0.00005 0.00000 -0.00177 -0.00180 0.83429 D2887 1.70281 -0.00022 0.00000 -0.00887 -0.00886 1.69396 D2888 0.77212 0.00017 0.00000 0.01679 0.01672 0.78884 D2889 2.49005 -0.00011 0.00000 -0.00778 -0.00777 2.48227 D2890 -0.68688 0.00006 0.00000 -0.00376 -0.00371 -0.69059 D2891 0.10454 -0.00005 0.00000 -0.00951 -0.00954 0.09500 D2892 0.97126 -0.00022 0.00000 -0.01661 -0.01659 0.95467 D2893 0.04057 0.00017 0.00000 0.00905 0.00898 0.04955 D2894 1.75850 -0.00011 0.00000 -0.01552 -0.01551 1.74299 D2895 -1.75709 0.00026 0.00000 0.01457 0.01464 -1.74245 D2896 -0.96567 0.00016 0.00000 0.00882 0.00881 -0.95686 D2897 -0.09895 -0.00002 0.00000 0.00172 0.00176 -0.09719 D2898 -1.02964 0.00037 0.00000 0.02737 0.02733 -1.00230 D2899 0.68829 0.00009 0.00000 0.00280 0.00284 0.69113 D2900 -0.86474 0.00014 0.00000 0.00894 0.00902 -0.85572 D2901 -0.07332 0.00004 0.00000 0.00319 0.00319 -0.07013 D2902 0.79340 -0.00014 0.00000 -0.00391 -0.00386 0.78954 D2903 -0.13729 0.00025 0.00000 0.02174 0.02171 -0.11558 D2904 1.58064 -0.00003 0.00000 -0.00283 -0.00278 1.57786 D2905 -2.49616 0.00014 0.00000 0.00974 0.00978 -2.48638 D2906 -1.70474 0.00004 0.00000 0.00399 0.00395 -1.70079 D2907 -0.83802 -0.00013 0.00000 -0.00311 -0.00310 -0.84112 D2908 -1.76871 0.00025 0.00000 0.02255 0.02247 -1.74623 D2909 -0.05078 -0.00003 0.00000 -0.00203 -0.00202 -0.05280 D2910 -0.30407 0.00017 0.00000 0.00712 0.00709 -0.29698 D2911 -1.45787 0.00001 0.00000 -0.00031 -0.00037 -1.45824 D2912 0.86392 -0.00008 0.00000 -0.00695 -0.00694 0.85698 D2913 0.38793 0.00011 0.00000 0.00981 0.00985 0.39778 D2914 0.06327 0.00005 0.00000 0.00274 0.00275 0.06603 D2915 -1.75265 -0.00015 0.00000 -0.01046 -0.01068 -1.76333 D2916 0.34575 0.00025 0.00000 0.00809 0.00808 0.35382 D2917 -0.80806 0.00009 0.00000 0.00065 0.00062 -0.80744 D2918 1.51374 0.00000 0.00000 -0.00598 -0.00596 1.50778 D2919 1.03775 0.00018 0.00000 0.01078 0.01084 1.04859 D2920 0.71309 0.00013 0.00000 0.00370 0.00374 0.71683 D2921 -1.10284 -0.00007 0.00000 -0.00949 -0.00969 -1.11253 D2922 1.50764 -0.00009 0.00000 -0.00663 -0.00658 1.50105 Item Value Threshold Converged? Maximum Force 0.003724 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.192756 0.001800 NO RMS Displacement 0.009788 0.001200 NO Predicted change in Energy=-8.786412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.270834 3.023284 -2.902293 2 34 0 -1.424878 3.180319 -3.473562 3 48 0 -1.641121 4.885596 -1.290379 4 48 0 -1.328033 0.601033 -2.521352 5 34 0 -4.385437 5.347813 -1.590895 6 34 0 -5.480175 0.665671 -2.717063 7 48 0 -4.424663 4.010602 0.757081 8 48 0 -4.932769 -0.029207 -0.041121 9 34 0 -1.714438 4.551752 1.437249 10 34 0 -2.027347 -0.013094 0.050283 11 48 0 -1.426236 1.916527 1.942282 12 34 0 -5.719617 1.938808 1.776313 13 48 0 -4.623025 0.835327 4.034201 14 34 0 -5.674723 -2.617247 0.626345 15 34 0 -1.861105 1.382871 4.570089 16 48 0 -1.407855 -2.602067 0.787132 17 48 0 -1.422410 -1.249078 4.755688 18 34 0 -1.858308 -3.464066 3.319648 19 34 0 -5.163141 -1.375495 5.317431 20 48 0 -4.620347 -2.719466 3.122397 21 48 0 -4.421983 -3.991256 -1.326415 22 34 0 -1.651284 -4.666633 -0.972136 23 48 0 -1.328488 -3.592012 -3.403146 24 34 0 -4.694613 -4.049861 -3.955565 25 48 0 -4.338365 -1.448085 -3.984843 26 34 0 -1.536939 -1.178161 -4.579237 27 48 0 1.501547 3.307842 -3.194617 28 34 0 4.301796 3.358063 -3.625772 29 48 0 4.270059 4.783993 -1.380305 30 48 0 4.625817 0.785836 -2.682649 31 34 0 1.310572 5.413148 -1.407203 32 34 0 1.544642 0.591374 -2.608263 33 48 0 1.623704 4.392992 1.072623 34 48 0 2.047432 0.018508 0.021096 35 34 0 4.679667 4.751278 1.237613 36 34 0 5.002419 0.051026 0.034759 37 48 0 5.014263 2.180649 1.903811 38 34 0 1.446157 1.851185 1.952717 39 48 0 1.967335 0.985640 4.452458 40 34 0 1.498504 -2.560687 0.805771 41 34 0 4.730763 1.501322 4.581102 42 48 0 5.045898 -2.650293 0.753176 43 48 0 4.767724 -1.114391 4.567853 44 34 0 4.770744 -3.439994 3.371411 45 34 0 1.442366 -1.426399 5.495731 46 48 0 1.972699 -3.032728 3.414173 47 48 0 1.954216 -4.314704 -1.208056 48 34 0 4.753208 -4.668530 -1.040011 49 48 0 4.573634 -3.422716 -3.359015 50 34 0 1.573171 -4.127700 -3.866786 51 48 0 1.876653 -1.468148 -4.322443 52 34 0 4.648790 -1.129016 -4.693856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0057247 0.0046893 0.0046725 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8951.6018401589 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31538 LenP2D= 65256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.90117491 A.U. after 11 cycles Convg = 0.7495D-08 -V/T = 2.3051 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31538 LenP2D= 65256. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001520704 -0.001684021 0.001403539 2 34 -0.000881980 0.000169127 0.001010570 3 48 0.000527350 -0.000843906 0.004091825 4 48 -0.002225855 -0.001910068 -0.000089882 5 34 -0.000234697 -0.000568274 -0.002894177 6 34 -0.001117785 -0.000131757 0.000444768 7 48 0.003229216 0.000116475 0.002146582 8 48 -0.000021778 0.000325705 -0.002398141 9 34 0.000349815 -0.001704144 0.003846739 10 34 0.000143136 -0.000818102 -0.002598988 11 48 0.001032717 0.003462516 -0.000294455 12 34 -0.000474530 0.001481731 -0.000009670 13 48 0.001686141 -0.002451118 0.002716800 14 34 -0.000700551 -0.000619549 0.000782004 15 34 0.000287891 0.000167977 -0.000049828 16 48 -0.001460291 0.002573844 0.000456822 17 48 0.000189104 -0.000188085 -0.003998276 18 34 0.000587366 0.000364446 0.001029598 19 34 -0.000521713 0.001936903 0.002105989 20 48 -0.000864581 0.000956962 0.002255580 21 48 0.001128749 0.002984887 0.001709616 22 34 -0.000370771 0.000337825 0.001011874 23 48 -0.001867531 0.000195008 -0.006213282 24 34 -0.000592932 -0.000177423 0.005592572 25 48 0.000687855 -0.003303607 0.001415966 26 34 -0.000908443 -0.000584128 0.002057653 27 48 0.001998834 -0.002223282 -0.002959290 28 34 0.000766693 0.000251595 0.001312236 29 48 -0.001979493 0.000716388 -0.004020810 30 48 -0.002023871 -0.003687725 -0.001901567 31 34 0.002449018 0.000352877 0.003784968 32 34 0.006606384 0.008662346 0.002928165 33 48 0.000956830 -0.005922865 0.002291964 34 48 -0.000803191 0.001343728 0.003899702 35 34 0.001489033 0.000824712 -0.006899618 36 34 0.000737917 -0.001077374 -0.001218338 37 48 -0.001645193 0.001917551 -0.004845024 38 34 -0.002781649 -0.000605674 0.000647630 39 48 0.000711525 0.000001780 -0.000365420 40 34 0.000533614 -0.003228249 -0.000878914 41 34 0.000959150 0.000490971 0.000628581 42 48 0.000386130 -0.000249281 -0.004662876 43 48 -0.000179317 -0.000264444 -0.000339426 44 34 -0.000366717 0.001016474 0.000882635 45 34 0.000504280 0.000863019 0.000886336 46 48 0.001062509 0.000431841 0.000395171 47 48 -0.001098932 0.001345713 -0.002205885 48 34 -0.000108267 0.002037645 0.000623843 49 48 0.000227793 -0.003370262 -0.000981123 50 34 -0.000662272 -0.000448662 0.001564337 51 48 -0.002992123 -0.001606334 -0.003727097 52 34 -0.000833878 0.002338289 -0.000371976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008662346 RMS 0.002170828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003662169 RMS 0.000207001 Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 DE= -9.07D-03 DEPred=-8.79D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 8.25D-01 DXNew= 5.0454D+00 2.4746D+00 Trust test= 1.03D+00 RLast= 8.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00341 0.00633 0.00825 0.01070 0.01218 Eigenvalues --- 0.01335 0.01374 0.01441 0.01545 0.01615 Eigenvalues --- 0.01702 0.01781 0.01824 0.01829 0.01938 Eigenvalues --- 0.02011 0.02043 0.02073 0.02082 0.02112 Eigenvalues --- 0.02153 0.02198 0.02249 0.02279 0.02302 Eigenvalues --- 0.02337 0.02380 0.02424 0.02478 0.02522 Eigenvalues --- 0.02576 0.02638 0.02711 0.02738 0.02769 Eigenvalues --- 0.02855 0.02933 0.03008 0.03030 0.03087 Eigenvalues --- 0.03123 0.03196 0.03274 0.03329 0.03372 Eigenvalues --- 0.03456 0.03474 0.03542 0.03601 0.03618 Eigenvalues --- 0.03768 0.03842 0.03917 0.03960 0.04155 Eigenvalues --- 0.04204 0.04251 0.04413 0.04457 0.04521 Eigenvalues --- 0.04638 0.04797 0.04956 0.05071 0.05418 Eigenvalues --- 0.05424 0.05660 0.05782 0.05808 0.06040 Eigenvalues --- 0.06204 0.06283 0.06349 0.06410 0.06679 Eigenvalues --- 0.07075 0.07405 0.07873 0.09328 0.10576 Eigenvalues --- 0.12297 0.12699 0.13013 0.13108 0.13457 Eigenvalues --- 0.13950 0.14045 0.14450 0.14531 0.15034 Eigenvalues --- 0.15416 0.15664 0.16128 0.16428 0.16886 Eigenvalues --- 0.17166 0.17419 0.17679 0.17779 0.18237 Eigenvalues --- 0.18365 0.18527 0.18849 0.19098 0.19251 Eigenvalues --- 0.19557 0.19798 0.20130 0.20252 0.20887 Eigenvalues --- 0.21189 0.21271 0.21525 0.21646 0.22060 Eigenvalues --- 0.22383 0.22496 0.22586 0.22923 0.23232 Eigenvalues --- 0.23719 0.23890 0.24251 0.24392 0.24796 Eigenvalues --- 0.24924 0.25421 0.25588 0.25963 0.26182 Eigenvalues --- 0.26884 0.27310 0.27391 0.27897 0.27997 Eigenvalues --- 0.28194 0.28406 0.28773 0.28894 0.29102 Eigenvalues --- 0.29339 0.29533 0.29958 0.31111 0.31164 Eigenvalues --- 0.31503 0.32331 0.34840 0.36607 0.53009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.62230377D-03. DidBck=F Rises=F RFO-DIIS coefs: 7.77585 -12.92021 7.58307 0.00000 -1.43871 Iteration 1 RMS(Cart)= 0.03142086 RMS(Int)= 0.00818595 Iteration 2 RMS(Cart)= 0.00480147 RMS(Int)= 0.00272754 Iteration 3 RMS(Cart)= 0.00002592 RMS(Int)= 0.00272567 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00272567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.49338 -0.00010 0.06852 -0.00230 0.06904 5.56242 R2 6.80875 0.00066 -0.06051 0.01364 -0.04697 6.76178 R3 7.23854 0.00018 -0.07888 -0.00036 -0.07504 7.16350 R4 5.04820 0.00035 0.11929 -0.00033 0.12695 5.17515 R5 5.01940 0.00016 -0.06863 0.00700 -0.06175 4.95766 R6 7.16839 0.00101 0.06513 0.03412 0.09214 7.26052 R7 8.00454 0.00072 0.04732 0.01411 0.05586 8.06040 R8 8.69472 0.00016 0.04796 -0.00547 0.04253 8.73725 R9 5.25093 0.00049 0.06788 0.00935 0.07944 5.33036 R10 5.19891 0.00033 -0.01347 0.00591 0.00034 5.19925 R11 5.56043 -0.00104 -0.44339 -0.00232 -0.43967 5.12077 R12 8.44494 0.00081 0.09087 0.01708 0.10079 8.54573 R13 6.73597 0.00038 -0.08102 0.00179 -0.07715 6.65882 R14 5.19478 -0.00010 0.00015 0.00511 0.01131 5.20609 R15 8.30440 0.00069 0.08171 0.02674 0.09950 8.40390 R16 7.55696 -0.00098 -0.22209 -0.00384 -0.22662 7.33034 R17 5.67058 -0.00044 0.09527 0.00338 0.09533 5.76591 R18 7.67273 -0.00115 -0.23591 -0.01219 -0.25147 7.42126 R19 8.35397 -0.00037 -0.04277 0.00340 -0.04050 8.31348 R20 5.16815 0.00013 -0.00126 0.00708 0.00534 5.17349 R21 8.79569 0.00043 0.07407 0.00887 0.07886 8.87456 R22 8.70347 0.00044 0.06871 0.01945 0.08253 8.78601 R23 8.09703 0.00063 0.03620 0.02222 0.05128 8.14830 R24 7.41649 -0.00117 -0.14214 -0.02071 -0.16157 7.25493 R25 5.15589 0.00055 -0.01758 0.00295 -0.00489 5.15101 R26 7.50833 -0.00034 -0.12572 -0.00015 -0.12185 7.38649 R27 5.43108 -0.00047 0.03177 0.00168 0.03310 5.46418 R28 8.06121 -0.00060 -0.11249 -0.00194 -0.11578 7.94543 R29 7.97174 -0.00082 -0.22864 -0.02737 -0.25568 7.71606 R30 5.10669 0.00068 0.09522 0.00086 0.10277 5.20946 R31 5.32594 0.00065 0.00170 0.00641 0.00884 5.33478 R32 5.13330 -0.00008 -0.01144 0.00230 -0.00711 5.12619 R33 7.84074 0.00083 0.07022 0.02172 0.08737 7.92811 R34 5.37852 0.00060 0.08048 0.00680 0.08611 5.46462 R35 7.26511 0.00011 -0.13543 -0.01482 -0.14879 7.11632 R36 5.00263 0.00068 -0.05175 0.00640 -0.04711 4.95552 R37 8.63115 0.00032 0.05983 -0.00309 0.05474 8.68590 R38 5.49325 -0.00101 0.00922 -0.00137 0.00655 5.49981 R39 8.45440 -0.00025 -0.02857 0.00484 -0.02609 8.42831 R40 5.27612 0.00013 -0.01362 0.00468 -0.00782 5.26830 R41 7.89435 0.00021 0.05740 0.01975 0.07076 7.96511 R42 5.24172 0.00009 -0.06697 0.00362 -0.06216 5.17956 R43 8.39401 -0.00031 -0.05022 0.00160 -0.04976 8.34425 R44 7.86974 0.00050 0.03255 0.01401 0.04065 7.91039 R45 7.93026 0.00020 0.01998 0.01727 0.02823 7.95849 R46 7.99948 0.00034 0.04635 0.02565 0.06349 8.06297 R47 5.09965 0.00093 0.00397 0.00572 0.01791 5.11756 R48 5.23165 0.00038 0.02743 0.00728 0.03489 5.26654 R49 5.21972 0.00058 0.04745 0.00904 0.05732 5.27704 R50 7.50309 -0.00091 -0.09467 -0.01347 -0.10525 7.39784 R51 5.13340 0.00018 -0.05044 0.00149 -0.04412 5.08929 R52 8.81358 0.00056 0.11646 0.01434 0.12745 8.94103 R53 8.00323 0.00032 -0.00610 0.00935 0.00054 8.00377 R54 7.60396 -0.00028 -0.16302 -0.01564 -0.17461 7.42935 R55 8.31475 -0.00053 -0.06280 -0.00620 -0.06837 8.24638 R56 5.42948 -0.00052 -0.00342 -0.00086 -0.00273 5.42675 R57 8.16831 -0.00097 -0.19234 -0.02172 -0.21621 7.95210 R58 5.18152 -0.00013 0.00401 0.00326 0.00962 5.19114 R59 5.41636 -0.00091 -0.00354 -0.00390 -0.00695 5.40941 R60 7.34548 -0.00127 -0.27598 -0.03019 -0.30873 7.03674 R61 4.93726 0.00120 0.04269 0.00142 0.05400 4.99127 R62 6.93505 0.00052 -0.02451 0.02982 -0.00642 6.92863 R63 5.12406 0.00021 0.00099 0.00737 0.00941 5.13347 R64 5.09544 -0.00027 -0.04375 0.00488 -0.03785 5.05759 R65 5.05446 0.00012 -0.01007 0.00650 0.00241 5.05687 R66 7.92339 0.00042 0.03040 0.01486 0.04296 7.96635 R67 5.12655 0.00042 -0.06148 0.00577 -0.04905 5.07751 R68 7.50851 -0.00068 -0.09540 -0.01645 -0.10547 7.40303 R69 7.43551 -0.00130 -0.16836 -0.02639 -0.19369 7.24182 R70 5.14641 0.00034 -0.05200 0.00314 -0.03809 5.10832 R71 8.13784 0.00062 0.02231 0.02229 0.03776 8.17560 R72 8.32193 -0.00047 -0.05523 -0.00264 -0.05728 8.26465 R73 5.49289 -0.00090 -0.01324 -0.00300 -0.01495 5.47794 R74 8.13130 -0.00072 -0.16541 -0.02188 -0.18652 7.94479 R75 8.06571 -0.00092 -0.20299 -0.02582 -0.22799 7.83771 R76 5.05599 0.00002 -0.00342 0.00345 0.00844 5.06443 R77 7.33264 -0.00106 -0.23892 -0.02622 -0.26452 7.06813 R78 7.69383 -0.00046 -0.11305 -0.00565 -0.11947 7.57436 R79 5.60139 -0.00009 0.08957 0.00665 0.09359 5.69498 R80 7.67793 -0.00039 -0.08431 0.00128 -0.08301 7.59492 R81 5.41867 -0.00075 0.02762 0.00232 0.03282 5.45149 R82 4.97075 -0.00008 0.03605 -0.00043 0.04354 5.01430 R83 8.75184 0.00008 0.08757 -0.00040 0.08618 8.83803 R84 5.43059 -0.00099 0.00940 -0.00304 0.00523 5.43583 R85 7.08129 -0.00147 -0.32762 -0.03830 -0.36691 6.71438 R86 4.99624 0.00040 0.06750 0.00251 0.08856 5.08480 R87 6.95408 0.00056 -0.01866 0.04873 0.00584 6.95992 R88 5.05968 0.00030 -0.02251 0.01109 0.00066 5.06034 R89 7.06923 -0.00136 -0.32610 -0.04111 -0.36964 6.69960 R90 5.08941 0.00036 0.00991 0.00935 0.03218 5.12159 R91 7.58646 -0.00037 -0.08801 -0.00297 -0.09249 7.49397 R92 5.64442 -0.00028 0.08407 0.00730 0.08654 5.73095 R93 7.47071 -0.00045 -0.11595 -0.00023 -0.11792 7.35280 R94 4.96283 0.00023 0.04001 0.00031 0.06094 5.02377 R95 5.43576 -0.00080 0.01720 -0.00052 0.01529 5.45105 R96 5.35490 -0.00044 0.01893 0.00685 0.02443 5.37933 R97 6.84890 -0.00124 -0.29910 -0.00782 -0.31030 6.53860 R98 7.64900 -0.00043 -0.06594 -0.00418 -0.06906 7.57994 R99 5.23138 0.00096 0.02755 0.00366 0.03071 5.26209 R100 5.25224 0.00066 0.08041 0.01435 0.10388 5.35612 R101 8.32377 -0.00004 -0.08445 0.00416 -0.09439 8.22938 R102 8.75384 0.00045 0.06814 0.01726 0.07929 8.83313 R103 9.30060 0.00084 0.15909 0.01230 0.16335 9.46395 R104 5.02696 -0.00028 -0.00691 0.00179 0.00290 5.02986 R105 5.21332 0.00008 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D1727 3.12290 0.00005 0.01361 0.00214 0.01358 3.13648 D1728 2.01641 0.00001 0.00308 0.00025 0.00230 2.01871 D1729 2.65463 -0.00002 -0.01003 -0.00341 -0.01437 2.64026 D1730 3.06133 -0.00004 -0.00759 0.00141 -0.00782 3.05350 D1731 -2.99948 0.00010 0.00064 0.00115 0.00012 -2.99936 D1732 1.84837 0.00005 0.00830 0.00825 0.01419 1.86256 D1733 0.74188 0.00001 -0.00223 0.00635 0.00292 0.74480 D1734 1.38010 -0.00002 -0.01534 0.00269 -0.01376 1.36634 D1735 -2.95392 0.00003 0.01104 0.00189 0.01273 -2.94119 D1736 -2.73154 0.00016 0.01927 0.00163 0.02067 -2.71087 D1737 2.11630 0.00011 0.02693 0.00873 0.03474 2.15105 D1738 1.00981 0.00008 0.01640 0.00683 0.02347 1.03328 D1739 1.64804 0.00004 0.00329 0.00318 0.00679 1.65483 D1740 0.07305 -0.00010 -0.00698 -0.00487 -0.01195 0.06110 D1741 0.47050 -0.00011 0.00715 -0.00795 -0.00123 0.46927 D1742 -1.75887 -0.00025 -0.03989 -0.00189 -0.04456 -1.80343 D1743 1.05545 -0.00011 -0.01320 -0.00296 -0.01742 1.03803 D1744 0.71869 -0.00015 -0.02734 -0.00788 -0.03561 0.68308 D1745 1.11613 -0.00015 -0.01321 -0.01096 -0.02488 1.09125 D1746 -1.11323 -0.00030 -0.06025 -0.00490 -0.06821 -1.18144 D1747 1.70109 -0.00016 -0.03356 -0.00597 -0.04107 1.66001 D1748 -0.37093 -0.00019 -0.02624 -0.01049 -0.03626 -0.40719 D1749 0.02651 -0.00020 -0.01211 -0.01357 -0.02553 0.00098 D1750 -2.20285 -0.00035 -0.05915 -0.00751 -0.06886 -2.27171 D1751 0.61146 -0.00020 -0.03246 -0.00858 -0.04172 0.56974 D1752 -1.96302 -0.00013 -0.01186 -0.00017 -0.01110 -1.97412 D1753 -1.56557 -0.00014 0.00226 -0.00326 -0.00037 -1.56594 D1754 2.48825 -0.00029 -0.04478 0.00280 -0.04370 2.44454 D1755 -0.98062 -0.00014 -0.01808 0.00174 -0.01657 -0.99719 D1756 -1.61784 -0.00008 -0.00497 -0.00254 -0.00698 -1.62483 D1757 -1.22040 -0.00008 0.00915 -0.00562 0.00374 -1.21666 D1758 2.83342 -0.00023 -0.03789 0.00044 -0.03959 2.79383 D1759 -0.63545 -0.00009 -0.01120 -0.00063 -0.01245 -0.64790 D1760 -0.58655 0.00003 -0.00517 0.00076 -0.00510 -0.59166 D1761 -1.52617 0.00001 -0.00971 -0.00131 -0.01122 -1.53739 D1762 -1.62409 0.00005 0.01290 -0.00103 0.01164 -1.61245 D1763 -0.95204 -0.00015 -0.03134 -0.00343 -0.03443 -0.98647 D1764 3.08864 -0.00013 -0.02774 -0.00476 -0.03231 3.05632 D1765 -2.96962 0.00005 0.00409 0.00120 0.00516 -2.96446 D1766 -0.77729 -0.00004 -0.00530 0.00052 -0.00660 -0.78389 D1767 -1.71690 -0.00005 -0.00984 -0.00156 -0.01272 -1.72963 D1768 -1.81483 -0.00002 0.01277 -0.00127 0.01014 -1.80469 D1769 -1.14278 -0.00022 -0.03147 -0.00367 -0.03593 -1.17871 D1770 2.89790 -0.00020 -0.02787 -0.00500 -0.03382 2.86409 D1771 3.12283 -0.00002 0.00396 0.00095 0.00365 3.12648 D1772 1.02699 0.00003 0.01621 0.00261 0.01819 1.04518 D1773 0.08738 0.00001 0.01167 0.00053 0.01207 0.09945 D1774 -0.01054 0.00005 0.03428 0.00082 0.03493 0.02439 D1775 0.66150 -0.00015 -0.00996 -0.00158 -0.01114 0.65037 D1776 -1.58100 -0.00014 -0.00636 -0.00291 -0.00902 -1.59002 D1777 -1.35607 0.00005 0.02547 0.00304 0.02845 -1.32763 D1778 1.55489 0.00008 0.03161 0.00594 0.03538 1.59027 D1779 0.61528 0.00006 0.02707 0.00386 0.02926 0.64454 D1780 0.51736 0.00010 0.04968 0.00415 0.05212 0.56948 D1781 1.18941 -0.00010 0.00544 0.00175 0.00605 1.19546 D1782 -1.05310 -0.00009 0.00905 0.00042 0.00816 -1.04493 D1783 -0.82817 0.00010 0.04088 0.00637 0.04563 -0.78254 D1784 0.47575 0.00018 0.03059 0.00999 0.03976 0.51551 D1785 -0.46387 0.00016 0.02605 0.00791 0.03364 -0.43022 D1786 -0.56179 0.00020 0.04866 0.00819 0.05650 -0.50529 D1787 0.11026 -0.00001 0.00442 0.00579 0.01043 0.12069 D1788 -2.13224 0.00001 0.00803 0.00446 0.01255 -2.11970 D1789 -1.90732 0.00019 0.03986 0.01042 0.05002 -1.85730 D1790 -0.08459 -0.00003 -0.01264 0.00069 -0.01217 -0.09676 D1791 -0.65419 0.00009 0.00532 0.00268 0.00730 -0.64689 D1792 0.08531 -0.00010 -0.04880 -0.00259 -0.05196 0.03335 D1793 1.33608 -0.00006 -0.01856 -0.00019 -0.01954 1.31654 D1794 1.57180 0.00008 0.01526 0.00116 0.01634 1.58814 D1795 -0.99543 -0.00005 -0.01912 -0.00137 -0.02060 -1.01603 D1796 0.46114 -0.00016 -0.02362 -0.00438 -0.02858 0.43257 D1797 -0.10846 -0.00004 -0.00565 -0.00239 -0.00911 -0.11756 D1798 0.63105 -0.00022 -0.05978 -0.00766 -0.06837 0.56268 D1799 1.88181 -0.00019 -0.02953 -0.00526 -0.03594 1.84587 D1800 2.11754 -0.00005 0.00429 -0.00391 -0.00007 2.11747 D1801 -0.44969 -0.00017 -0.03010 -0.00644 -0.03701 -0.48670 D1802 -0.60621 -0.00005 -0.02982 -0.00100 -0.03001 -0.63622 D1803 -1.17581 0.00008 -0.01185 0.00099 -0.01054 -1.18635 D1804 -0.43630 -0.00011 -0.06598 -0.00428 -0.06980 -0.50611 D1805 0.81446 -0.00007 -0.03573 -0.00188 -0.03738 0.77708 D1806 1.05019 0.00007 -0.00191 -0.00053 -0.00150 1.04868 D1807 -1.51704 -0.00006 -0.03630 -0.00306 -0.03844 -1.55548 D1808 1.72814 0.00007 0.00433 0.00336 0.00909 1.73723 D1809 1.15854 0.00020 0.02230 0.00535 0.02856 1.18710 D1810 1.89805 0.00001 -0.03183 0.00008 -0.03070 1.86734 D1811 -3.13437 0.00005 -0.00159 0.00248 0.00172 -3.13265 D1812 -2.89865 0.00019 0.03223 0.00383 0.03760 -2.86105 D1813 0.81731 0.00006 -0.00215 0.00130 0.00066 0.81797 D1814 1.53511 0.00002 0.00601 0.00171 0.00786 1.54297 D1815 0.96551 0.00014 0.02398 0.00370 0.02733 0.99284 D1816 1.70501 -0.00004 -0.03015 -0.00156 -0.03193 1.67308 D1817 2.95577 0.00000 0.00010 0.00083 0.00050 2.95627 D1818 -3.09169 0.00013 0.03392 0.00218 0.03637 -3.05532 D1819 0.62427 0.00001 -0.00046 -0.00035 -0.00057 0.62371 D1820 1.80946 0.00006 -0.00207 -0.00233 -0.00417 1.80530 D1821 1.23943 -0.00014 -0.02362 -0.00777 -0.03232 1.20711 D1822 -0.54404 0.00069 0.18034 0.05594 0.25076 -0.29328 D1823 -0.02296 -0.00011 -0.00868 -0.00169 -0.01113 -0.03408 D1824 0.54901 0.00025 0.02180 0.00198 0.02514 0.57415 D1825 -0.02103 0.00005 0.00024 -0.00346 -0.00301 -0.02404 D1826 -1.80450 0.00088 0.20420 0.06025 0.28006 -1.52443 D1827 -1.28342 0.00008 0.01518 0.00262 0.01818 -1.26524 D1828 -0.00933 0.00009 0.00493 -0.00084 0.00485 -0.00448 D1829 -0.57937 -0.00011 -0.01663 -0.00628 -0.02330 -0.60267 D1830 -2.36284 0.00072 0.18733 0.05743 0.25978 -2.10306 D1831 -1.84176 -0.00008 -0.00168 -0.00020 -0.00211 -1.84386 D1832 2.39804 -0.00027 -0.10049 -0.03082 -0.14109 2.25695 D1833 1.82800 -0.00047 -0.12204 -0.03626 -0.16924 1.65876 D1834 0.04453 0.00036 0.08192 0.02745 0.11384 0.15837 D1835 0.56561 -0.00044 -0.10710 -0.03018 -0.14805 0.41756 D1836 1.84806 0.00007 0.03141 0.00470 0.03697 1.88503 D1837 -0.01856 0.00020 0.02368 0.00837 0.03278 0.01421 D1838 -0.62577 0.00031 0.06093 0.01669 0.08131 -0.54446 D1839 1.61654 0.00008 0.00904 0.00539 0.01483 1.63137 D1840 1.96580 -0.00003 0.00027 -0.00307 -0.00237 1.96343 D1841 0.33291 0.00032 0.03327 0.01566 0.04902 0.38194 D1842 -0.35340 0.00033 0.02456 0.01760 0.04225 -0.31115 D1843 -0.96061 0.00044 0.06181 0.02592 0.09078 -0.86983 D1844 1.28170 0.00021 0.00992 0.01462 0.02430 1.30600 D1845 1.63096 0.00010 0.00115 0.00616 0.00710 1.63806 D1846 -0.00193 0.00046 0.03415 0.02489 0.05850 0.05657 D1847 -0.99162 0.00010 0.02339 0.00777 0.03187 -0.95975 D1848 -1.59883 0.00021 0.06064 0.01610 0.08040 -1.51842 D1849 0.64349 -0.00002 0.00875 0.00479 0.01392 0.65741 D1850 0.99275 -0.00012 -0.00002 -0.00366 -0.00328 0.98947 D1851 -0.64014 0.00023 0.03298 0.01506 0.04812 -0.59203 D1852 1.82389 0.00014 0.05495 0.00265 0.06136 1.88525 D1853 1.21668 0.00025 0.09220 0.01097 0.10989 1.32658 D1854 -2.82419 0.00002 0.04031 -0.00033 0.04341 -2.78078 D1855 -2.47493 -0.00008 0.03154 -0.00879 0.02621 -2.44872 D1856 2.17537 0.00027 0.06454 0.00994 0.07761 2.25297 D1857 0.49124 -0.00012 -0.03224 -0.00231 -0.03465 0.45659 D1858 1.36525 -0.00007 -0.03952 -0.00165 -0.04053 1.32471 D1859 0.03990 -0.00011 -0.00381 -0.00208 -0.00574 0.03416 D1860 2.13555 0.00018 -0.02399 0.00124 -0.02058 2.11497 D1861 -0.88350 -0.00006 0.00356 -0.00171 0.00091 -0.88259 D1862 -0.00949 -0.00001 -0.00372 -0.00105 -0.00498 -0.01446 D1863 -1.33483 -0.00005 0.03199 -0.00148 0.02982 -1.30501 D1864 0.76082 0.00024 0.01181 0.00184 0.01497 0.77579 D1865 0.04013 -0.00009 -0.00573 -0.00350 -0.00949 0.03064 D1866 0.91414 -0.00005 -0.01300 -0.00284 -0.01538 0.89876 D1867 -0.41120 -0.00008 0.02270 -0.00328 0.01942 -0.39179 D1868 1.68444 0.00020 0.00252 0.00005 0.00457 1.68901 D1869 -1.65405 -0.00030 -0.01053 -0.00567 -0.01882 -1.67287 D1870 -0.78004 -0.00025 -0.01780 -0.00501 -0.02471 -0.80475 D1871 -2.10538 -0.00029 0.01790 -0.00545 0.01008 -2.09530 D1872 -0.00973 0.00000 -0.00228 -0.00212 -0.00476 -0.01450 D1873 1.01474 -0.00011 -0.02275 -0.00843 -0.03228 0.98246 D1874 0.41086 -0.00035 -0.01936 -0.02062 -0.04054 0.37032 D1875 0.01781 -0.00019 -0.02370 -0.00804 -0.03228 -0.01447 D1876 -1.81725 -0.00016 -0.05705 -0.00112 -0.06154 -1.87878 D1877 1.61760 -0.00025 -0.06431 -0.01590 -0.08421 1.53339 D1878 1.01372 -0.00048 -0.06092 -0.02809 -0.09247 0.92125 D1879 0.62067 -0.00032 -0.06526 -0.01550 -0.08421 0.53646 D1880 -1.21439 -0.00029 -0.09861 -0.00858 -0.11347 -1.32786 D1881 0.52991 -0.00022 -0.05234 -0.01506 -0.06747 0.46244 D1882 -0.07397 -0.00046 -0.04895 -0.02725 -0.07573 -0.14970 D1883 -0.46702 -0.00030 -0.05329 -0.01466 -0.06746 -0.53449 D1884 -2.30208 -0.00026 -0.08664 -0.00775 -0.09673 -2.39880 D1885 -0.98976 0.00004 -0.00531 0.00051 -0.00606 -0.99582 D1886 -1.59364 -0.00020 -0.00192 -0.01168 -0.01432 -1.60796 D1887 -1.98669 -0.00003 -0.00626 0.00091 -0.00606 -1.99275 D1888 2.46144 0.00000 -0.03961 0.00782 -0.03532 2.42612 D1889 -0.68166 -0.00002 -0.01670 -0.00534 -0.02252 -0.70418 D1890 -1.28554 -0.00026 -0.01331 -0.01752 -0.03078 -1.31631 D1891 -1.67859 -0.00010 -0.01765 -0.00494 -0.02251 -1.70110 D1892 2.76954 -0.00007 -0.05100 0.00198 -0.05177 2.71777 D1893 1.52434 -0.00033 -0.06336 -0.00973 -0.07584 1.44850 D1894 0.04479 -0.00002 0.00674 -0.00020 0.00697 0.05176 D1895 0.63132 -0.00020 -0.02293 -0.00408 -0.02626 0.60506 D1896 -0.21061 0.00001 0.03312 0.00132 0.03558 -0.17504 D1897 0.97532 -0.00004 0.00427 -0.00067 0.00444 0.97976 D1898 -1.68121 -0.00007 0.01255 0.00200 0.01511 -1.66611 D1899 -1.42882 0.00008 0.02200 0.00258 0.02573 -1.40309 D1900 -1.53963 0.00006 -0.00199 -0.00135 -0.00279 -1.54241 D1901 -0.95309 -0.00012 -0.03167 -0.00523 -0.03601 -0.98911 D1902 -1.79503 0.00009 0.02439 0.00017 0.02582 -1.76921 D1903 -0.60910 0.00004 -0.00447 -0.00182 -0.00531 -0.61441 D1904 3.01755 0.00001 0.00382 0.00085 0.00536 3.02291 D1905 -3.01324 0.00016 0.01327 0.00143 0.01598 -2.99726 D1906 -1.72723 -0.00006 -0.00858 -0.00148 -0.01198 -1.73921 D1907 -1.14070 -0.00025 -0.03825 -0.00536 -0.04521 -1.18591 D1908 -1.98263 -0.00004 0.01780 0.00004 0.01663 -1.96601 D1909 -0.79670 -0.00008 -0.01105 -0.00195 -0.01451 -0.81121 D1910 2.82995 -0.00011 -0.00276 0.00072 -0.00384 2.82611 D1911 3.08234 0.00003 0.00668 0.00130 0.00678 3.08912 D1912 -0.42221 0.00021 0.04155 0.00998 0.05130 -0.37091 D1913 0.16433 0.00002 0.01187 0.00611 0.01808 0.18240 D1914 -0.67761 0.00023 0.06793 0.01150 0.07991 -0.59770 D1915 0.50832 0.00019 0.03908 0.00951 0.04878 0.55710 D1916 -2.14821 0.00016 0.04736 0.01219 0.05944 -2.08877 D1917 -1.89582 0.00030 0.05681 0.01276 0.07007 -1.82575 D1918 0.58645 0.00006 0.03157 0.00240 0.03325 0.61970 D1919 1.17298 -0.00012 0.00189 -0.00148 0.00002 1.17300 D1920 0.33104 0.00009 0.05795 0.00392 0.06186 0.39290 D1921 1.51698 0.00004 0.02910 0.00193 0.03072 1.54770 D1922 -1.13956 0.00001 0.03738 0.00460 0.04139 -1.09817 D1923 -0.88716 0.00016 0.04683 0.00518 0.05201 -0.83515 D1924 -0.99343 0.00004 -0.00313 0.00105 -0.00282 -0.99625 D1925 0.05667 -0.00001 -0.02140 0.00428 -0.01775 0.03892 D1926 -0.58947 0.00015 0.02577 0.00660 0.03278 -0.55668 D1927 -0.04726 0.00000 -0.00520 0.00112 -0.00451 -0.05177 D1928 1.40573 -0.00006 -0.03180 -0.00206 -0.03414 1.37159 D1929 1.60127 -0.00006 -0.03031 -0.00360 -0.03345 1.56783 D1930 -0.41009 -0.00020 -0.02189 -0.00992 -0.03219 -0.44228 D1931 0.64000 -0.00025 -0.04017 -0.00669 -0.04712 0.59289 D1932 -0.00613 -0.00010 0.00701 -0.00437 0.00341 -0.00271 D1933 0.53608 -0.00024 -0.02396 -0.00984 -0.03388 0.50220 D1934 1.98906 -0.00030 -0.05056 -0.01303 -0.06350 1.92556 D1935 2.18461 -0.00031 -0.04907 -0.01456 -0.06281 2.12180 D1936 -1.51826 0.00001 -0.02304 -0.00137 -0.02440 -1.54266 D1937 -0.46816 -0.00004 -0.04132 0.00186 -0.03933 -0.50749 D1938 -1.11430 0.00011 0.00586 0.00418 0.01120 -1.10310 D1939 -0.57209 -0.00003 -0.02511 -0.00129 -0.02609 -0.59818 D1940 0.88090 -0.00009 -0.05171 -0.00448 -0.05572 0.82518 D1941 1.07644 -0.00009 -0.05022 -0.00601 -0.05503 1.02141 D1942 0.62080 -0.00001 0.00921 0.00261 0.01104 0.63184 D1943 1.67090 -0.00007 -0.00906 0.00584 -0.00389 1.66701 D1944 1.02476 0.00009 0.03812 0.00816 0.04664 1.07140 D1945 1.56697 -0.00006 0.00715 0.00268 0.00935 1.57631 D1946 3.01996 -0.00012 -0.01946 -0.00050 -0.02028 2.99968 D1947 -3.06768 -0.00012 -0.01796 -0.00204 -0.01959 -3.08727 D1948 0.76262 0.00012 0.01014 0.00145 0.01273 0.77535 D1949 1.81272 0.00006 -0.00813 0.00468 -0.00220 1.81052 D1950 1.16659 0.00022 0.03904 0.00700 0.04833 1.21492 D1951 1.70879 0.00007 0.00807 0.00152 0.01104 1.71983 D1952 -3.12140 0.00001 -0.01853 -0.00166 -0.01859 -3.13999 D1953 -2.92586 0.00001 -0.01704 -0.00320 -0.01790 -2.94376 D1954 0.96877 -0.00041 -0.07457 -0.00724 -0.08421 0.88456 D1955 1.56575 -0.00012 -0.04644 -0.00591 -0.05360 1.51215 D1956 0.92802 -0.00027 -0.02838 -0.00115 -0.02871 0.89931 D1957 1.52500 0.00002 -0.00025 0.00018 0.00190 1.52690 D1958 -0.29891 -0.00042 -0.07193 -0.00397 -0.07283 -0.37174 D1959 0.29807 -0.00013 -0.04380 -0.00264 -0.04222 0.25585 D1960 -1.02860 -0.00032 -0.06216 -0.00090 -0.06227 -1.09087 D1961 -0.43161 -0.00003 -0.03403 0.00043 -0.03166 -0.46328 D1962 -0.65553 -0.00035 -0.04476 -0.00291 -0.04783 -0.70336 D1963 -0.05855 -0.00005 -0.01663 -0.00158 -0.01722 -0.07577 D1964 -1.46923 -0.00023 -0.01063 0.00069 -0.00923 -1.47846 D1965 -0.87225 0.00006 0.01750 0.00201 0.02138 -0.85087 D1966 -1.44197 -0.00013 -0.07174 -0.00514 -0.07679 -1.51876 D1967 -1.85022 0.00000 -0.02502 0.00027 -0.02406 -1.87428 D1968 -0.90844 -0.00014 -0.05155 -0.00277 -0.05319 -0.96164 D1969 0.29426 0.00001 -0.06110 -0.00345 -0.06379 0.23047 D1970 0.96981 -0.00009 -0.02762 -0.00558 -0.03190 0.93791 D1971 -0.18256 0.00003 -0.03850 -0.00374 -0.04278 -0.22534 D1972 -0.59081 0.00015 0.00822 0.00167 0.00995 -0.58086 D1973 0.35097 0.00001 -0.01831 -0.00138 -0.01919 0.33178 D1974 1.55367 0.00016 -0.02786 -0.00206 -0.02978 1.52388 D1975 2.22922 0.00006 0.00562 -0.00419 0.00211 2.23133 D1976 -1.25645 -0.00007 -0.04351 -0.00249 -0.04595 -1.30241 D1977 -1.66471 0.00006 0.00320 0.00292 0.00678 -1.65793 D1978 -0.72292 -0.00008 -0.02333 -0.00012 -0.02236 -0.74528 D1979 0.47977 0.00007 -0.03288 -0.00080 -0.03295 0.44682 D1980 1.15533 -0.00003 0.00061 -0.00293 -0.00106 1.15427 D1981 0.78750 0.00006 0.02791 0.00003 0.02674 0.81423 D1982 0.37924 0.00019 0.07462 0.00545 0.07947 0.45871 D1983 1.32102 0.00004 0.04809 0.00240 0.05033 1.37136 D1984 2.52372 0.00020 0.03854 0.00172 0.03974 2.56346 D1985 -3.08391 0.00009 0.07203 -0.00041 0.07163 -3.01228 D1986 0.33890 -0.00001 -0.03586 -0.00348 -0.04021 0.29869 D1987 -0.06936 0.00012 0.01086 0.00193 0.01252 -0.05683 D1988 0.87243 -0.00003 -0.01567 -0.00111 -0.01661 0.85581 D1989 2.07512 0.00013 -0.02522 -0.00179 -0.02721 2.04792 D1990 2.75068 0.00003 0.00826 -0.00392 0.00468 2.75536 D1991 -2.85210 0.00018 0.08354 0.00563 0.09272 -2.75939 D1992 -1.57056 0.00025 0.12026 0.00618 0.11404 -1.45652 D1993 3.12159 0.00004 0.01594 0.00570 0.02259 -3.13901 D1994 1.73618 -0.00009 -0.05951 -0.00048 -0.05965 1.67653 D1995 -1.74525 0.00036 0.13850 0.01670 0.15877 -1.58648 D1996 0.68901 0.00013 0.01035 0.00348 0.01264 0.70164 D1997 -3.06014 -0.00013 -0.02897 -0.00500 -0.03485 -3.09500 D1998 2.51574 -0.00029 -0.04823 -0.00522 -0.05466 2.46108 D1999 1.48354 0.00008 0.03518 0.00588 0.03867 1.52222 D2000 1.61863 -0.00007 -0.01555 0.00083 -0.01649 1.60214 D2001 -0.07068 0.00002 -0.00498 0.00250 -0.00259 -0.07327 D2002 2.46336 -0.00024 -0.04430 -0.00598 -0.05008 2.41327 D2003 1.75606 -0.00040 -0.06356 -0.00620 -0.06989 1.68617 D2004 0.72386 -0.00003 0.01986 0.00490 0.02345 0.74731 D2005 0.85894 -0.00018 -0.03088 -0.00015 -0.03172 0.82722 D2006 -2.48886 0.00022 0.04752 0.00471 0.05149 -2.43737 D2007 0.04518 -0.00004 0.00820 -0.00376 0.00400 0.04918 D2008 -0.66212 -0.00021 -0.01106 -0.00399 -0.01581 -0.67793 D2009 -1.69432 0.00017 0.07235 0.00711 0.07753 -1.61679 D2010 -1.55924 0.00001 0.02162 0.00206 0.02236 -1.53687 D2011 -1.74570 0.00029 0.04774 0.00657 0.05415 -1.69156 D2012 0.78833 0.00003 0.00842 -0.00190 0.00666 0.79499 D2013 0.08103 -0.00013 -0.01084 -0.00213 -0.01315 0.06788 D2014 -0.95117 0.00024 0.07258 0.00898 0.08019 -0.87098 D2015 -0.81608 0.00009 0.02184 0.00392 0.02502 -0.79106 D2016 -0.87951 0.00007 -0.02858 0.00222 -0.02437 -0.90388 D2017 1.65452 -0.00019 -0.06790 -0.00625 -0.07186 1.58266 D2018 0.94722 -0.00036 -0.08716 -0.00648 -0.09167 0.85556 D2019 -0.08497 0.00002 -0.00375 0.00463 0.00167 -0.08331 D2020 0.05011 -0.00014 -0.05448 -0.00043 -0.05350 -0.00339 D2021 -0.96331 0.00022 0.04082 0.00978 0.05061 -0.91270 D2022 1.57073 -0.00004 0.00149 0.00130 0.00312 1.57385 D2023 0.86343 -0.00020 -0.01776 0.00108 -0.01669 0.84674 D2024 -0.16877 0.00017 0.06565 0.01218 0.07665 -0.09212 D2025 -0.03368 0.00002 0.01492 0.00713 0.02148 -0.01220 D2026 -0.76387 -0.00019 -0.04485 -0.00340 -0.05084 -0.81471 D2027 0.23340 -0.00006 -0.02668 -0.00144 -0.03091 0.20249 D2028 3.05326 -0.00006 -0.03046 -0.00263 -0.03536 3.01790 D2029 -2.47541 0.00008 0.00533 0.00192 0.00531 -2.47010 D2030 -1.44791 -0.00015 -0.05303 -0.00437 -0.06048 -1.50839 D2031 -1.57604 -0.00004 -0.00531 0.00012 -0.00822 -1.58427 D2032 0.88387 -0.00013 -0.01792 0.00039 -0.01940 0.86447 D2033 2.57974 -0.00015 -0.05310 -0.00612 -0.06377 2.51596 D2034 1.38044 -0.00016 -0.05516 -0.00609 -0.06372 1.31672 D2035 0.00028 0.00004 -0.00022 -0.00084 -0.00122 -0.00094 D2036 0.99755 0.00017 0.01796 0.00112 0.01871 1.01626 D2037 -2.46578 0.00017 0.01417 -0.00008 0.01427 -2.45151 D2038 -1.71126 0.00031 0.04996 0.00448 0.05493 -1.65633 D2039 -0.68376 0.00007 -0.00839 -0.00181 -0.01085 -0.69461 D2040 -0.81190 0.00018 0.03932 0.00268 0.04140 -0.77049 D2041 1.64802 0.00009 0.02671 0.00294 0.03022 1.67824 D2042 -2.93930 0.00007 -0.00847 -0.00356 -0.01415 -2.95345 D2043 2.14458 0.00006 -0.01052 -0.00353 -0.01409 2.13049 D2044 2.57369 -0.00009 0.00351 -0.00260 0.00027 2.57396 D2045 -2.71223 0.00004 0.02168 -0.00064 0.02020 -2.69203 D2046 0.10763 0.00004 0.01790 -0.00183 0.01576 0.12339 D2047 0.86215 0.00018 0.05369 0.00272 0.05642 0.91857 D2048 1.88965 -0.00005 -0.00467 -0.00357 -0.00937 1.88028 D2049 1.76152 0.00005 0.04305 0.00092 0.04289 1.80441 D2050 -2.06176 -0.00003 0.03044 0.00118 0.03171 -2.03005 D2051 -0.36589 -0.00005 -0.00475 -0.00532 -0.01266 -0.37855 D2052 -1.56519 -0.00006 -0.00680 -0.00529 -0.01260 -1.57780 D2053 1.76971 -0.00020 -0.03252 -0.00355 -0.03740 1.73231 D2054 2.76698 -0.00007 -0.01434 -0.00159 -0.01747 2.74951 D2055 -0.69634 -0.00008 -0.01813 -0.00278 -0.02191 -0.71826 D2056 0.05817 0.00007 0.01766 0.00177 0.01875 0.07692 D2057 1.08568 -0.00017 -0.04070 -0.00451 -0.04704 1.03864 D2058 0.95754 -0.00006 0.00702 -0.00003 0.00522 0.96276 D2059 -2.86573 -0.00015 -0.00559 0.00024 -0.00596 -2.87169 D2060 -1.16987 -0.00017 -0.04077 -0.00626 -0.05033 -1.22020 D2061 -2.36917 -0.00018 -0.04282 -0.00624 -0.05028 -2.41944 D2062 0.84840 0.00008 0.04859 0.00042 0.04863 0.89703 D2063 1.84567 0.00021 0.06677 0.00238 0.06856 1.91422 D2064 -1.61766 0.00021 0.06299 0.00118 0.06411 -1.55355 D2065 -0.86314 0.00035 0.09877 0.00573 0.10478 -0.75836 D2066 0.16436 0.00012 0.04042 -0.00055 0.03899 0.20335 D2067 0.03623 0.00023 0.08813 0.00394 0.09125 0.12747 D2068 2.49614 0.00014 0.07553 0.00420 0.08006 2.57620 D2069 -2.09118 0.00012 0.04034 -0.00230 0.03570 -2.05548 D2070 2.99270 0.00011 0.03829 -0.00228 0.03575 3.02845 D2071 -0.67815 -0.00014 -0.03052 -0.00382 -0.03653 -0.71468 D2072 -2.57974 -0.00002 -0.01407 -0.00202 -0.01829 -2.59803 D2073 2.92836 -0.00011 -0.03255 -0.00357 -0.03837 2.88999 D2074 -1.45992 -0.00018 -0.05818 -0.00515 -0.06505 -1.52497 D2075 0.08123 0.00007 0.01260 -0.00134 0.01139 0.09262 D2076 -1.82036 0.00020 0.02905 0.00047 0.02963 -1.79073 D2077 -2.59544 0.00011 0.01057 -0.00109 0.00955 -2.58589 D2078 -0.70054 0.00004 -0.01507 -0.00267 -0.01713 -0.71767 D2079 2.65381 -0.00005 0.01669 -0.00306 0.01341 2.66722 D2080 0.75222 0.00008 0.03315 -0.00126 0.03165 0.78386 D2081 -0.02286 -0.00002 0.01467 -0.00281 0.01157 -0.01130 D2082 1.87204 -0.00008 -0.01097 -0.00439 -0.01511 1.85693 D2083 1.85986 -0.00016 -0.01611 -0.00372 -0.02021 1.83965 D2084 -0.04174 -0.00003 0.00035 -0.00192 -0.00197 -0.04371 D2085 -0.81682 -0.00013 -0.01813 -0.00347 -0.02205 -0.83887 D2086 1.07809 -0.00019 -0.04377 -0.00505 -0.04873 1.02936 D2087 0.92413 0.00012 0.05864 -0.00027 0.05744 0.98157 D2088 -0.97746 0.00024 0.07509 0.00153 0.07567 -0.90179 D2089 -1.75254 0.00015 0.05661 -0.00002 0.05559 -1.69695 D2090 0.14236 0.00008 0.03097 -0.00160 0.02892 0.17128 D2091 -0.47522 -0.00013 -0.02301 -0.00354 -0.02785 -0.50307 D2092 -1.63170 -0.00009 -0.02158 -0.00346 -0.02639 -1.65809 D2093 -2.72769 -0.00002 0.01622 -0.00149 0.01262 -2.71506 D2094 -1.21680 -0.00029 -0.11383 -0.01822 -0.13757 -1.35437 D2095 2.90258 0.00001 -0.01009 0.00093 -0.01084 2.89173 D2096 0.07058 -0.00003 -0.00714 -0.00526 -0.01226 0.05832 D2097 -1.08589 0.00001 -0.00571 -0.00518 -0.01080 -1.09669 D2098 -2.18188 0.00008 0.03210 -0.00321 0.02821 -2.15367 D2099 -0.67100 -0.00019 -0.09796 -0.01993 -0.12198 -0.79298 D2100 -2.83480 0.00011 0.00578 -0.00078 0.00475 -2.83006 D2101 2.90219 -0.00013 -0.01187 -0.00428 -0.01575 2.88644 D2102 1.74572 -0.00009 -0.01044 -0.00420 -0.01429 1.73142 D2103 0.64972 -0.00002 0.02737 -0.00224 0.02472 0.67445 D2104 2.16061 -0.00029 -0.10269 -0.01896 -0.12547 2.03514 D2105 -0.00320 0.00001 0.00105 0.00019 0.00126 -0.00194 D2106 2.29187 -0.00022 -0.04521 -0.00719 -0.05264 2.23923 D2107 1.13539 -0.00018 -0.04378 -0.00711 -0.05118 1.08421 D2108 0.03940 -0.00011 -0.00598 -0.00515 -0.01217 0.02724 D2109 1.55029 -0.00038 -0.13603 -0.02187 -0.16236 1.38793 D2110 -0.61352 -0.00008 -0.03229 -0.00272 -0.03563 -0.64915 D2111 1.17563 0.00020 0.09935 -0.00626 0.10118 1.27681 D2112 0.01915 0.00023 0.10078 -0.00618 0.10264 0.12179 D2113 -1.07684 0.00031 0.13858 -0.00422 0.14165 -0.93518 D2114 0.43405 0.00003 0.00852 -0.02094 -0.00854 0.42551 D2115 -1.72976 0.00034 0.11227 -0.00179 0.11819 -1.61157 D2116 1.24883 -0.00010 -0.02149 -0.00713 -0.02847 1.22036 D2117 0.09235 -0.00007 -0.02006 -0.00705 -0.02700 0.06535 D2118 -1.00364 0.00001 0.01775 -0.00509 0.01201 -0.99163 D2119 0.50725 -0.00027 -0.11231 -0.02181 -0.13818 0.36906 D2120 -1.65656 0.00004 -0.00857 -0.00266 -0.01146 -1.66802 D2121 1.59117 -0.00009 -0.03038 -0.00425 -0.03190 1.55926 D2122 -0.11833 -0.00009 -0.06096 -0.00998 -0.08260 -0.20093 D2123 -0.90751 -0.00017 -0.08095 -0.00941 -0.10125 -1.00876 D2124 -1.78359 -0.00001 -0.09230 -0.00889 -0.10952 -1.89310 D2125 -1.70040 -0.00001 -0.03157 -0.00282 -0.04524 -1.74564 D2126 -1.09433 0.00019 0.00579 -0.01099 -0.02373 -1.11807 D2127 0.20694 0.00001 -0.06746 -0.00896 -0.08668 0.12026 D2128 1.35699 -0.00008 -0.05182 -0.01351 -0.07879 1.27820 D2129 0.71315 0.00007 0.00028 -0.00616 -0.00517 0.70797 D2130 -0.07603 -0.00001 -0.01971 -0.00559 -0.02383 -0.09986 D2131 -0.95211 0.00015 -0.03106 -0.00508 -0.03209 -0.98420 D2132 -0.86892 0.00014 0.02967 0.00100 0.03218 -0.83674 D2133 -0.26286 0.00035 0.06703 -0.00717 0.05369 -0.20917 D2134 1.03841 0.00016 -0.00622 -0.00514 -0.00925 1.02916 D2135 2.18846 0.00008 0.00942 -0.00969 -0.00136 2.18710 D2136 1.71574 -0.00048 0.00687 -0.00708 0.00069 1.71642 D2137 0.92655 -0.00056 -0.01312 -0.00651 -0.01797 0.90859 D2138 0.05048 -0.00040 -0.02447 -0.00600 -0.02623 0.02425 D2139 0.13367 -0.00041 0.03625 0.00008 0.03804 0.17171 D2140 0.73973 -0.00020 0.07361 -0.00810 0.05955 0.79929 D2141 2.04100 -0.00038 0.00037 -0.00606 -0.00339 2.03761 D2142 -3.09213 -0.00047 0.01601 -0.01061 0.00450 -3.08764 D2143 -1.08580 -0.00040 0.10930 0.00834 0.06750 -1.01831 D2144 -0.91710 -0.00007 -0.01258 0.00242 -0.01295 -0.93006 D2145 0.21094 0.00012 0.03455 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0.07675 0.00006 -0.01531 -0.01021 -0.02352 0.05323 D2828 -0.83743 0.00006 0.02234 -0.00198 0.02064 -0.81680 D2829 0.12649 0.00009 0.04607 -0.00371 0.04403 0.17052 D2830 1.83843 0.00035 0.06754 0.01503 0.08216 1.92058 D2831 2.80235 0.00039 0.09127 0.01330 0.10555 2.90790 D2832 0.93054 0.00003 0.01401 0.00068 0.01442 0.94496 D2833 1.89446 0.00006 0.03774 -0.00105 0.03782 1.93228 D2834 -0.25701 0.00013 0.02230 0.00564 0.02722 -0.22979 D2835 -1.38954 0.00005 0.00542 0.00172 0.00639 -1.38315 D2836 0.10140 0.00007 0.01581 0.00344 0.01876 0.12016 D2837 0.41550 -0.00003 0.02701 0.00524 0.03190 0.44740 D2838 -1.73269 -0.00005 -0.02003 0.00082 -0.02141 -1.75410 D2839 0.92758 0.00001 -0.00257 0.00215 -0.00208 0.92549 D2840 0.42820 0.00018 0.02647 0.00648 0.03276 0.46096 D2841 -0.70434 0.00009 0.00959 0.00256 0.01193 -0.69241 D2842 0.78660 0.00012 0.01998 0.00428 0.02430 0.81090 D2843 1.10070 0.00002 0.03118 0.00608 0.03744 1.13814 D2844 -1.04748 0.00000 -0.01586 0.00166 -0.01587 -1.06335 D2845 1.61278 0.00006 0.00160 0.00299 0.00345 1.61624 D2846 -0.00700 0.00003 0.00758 0.00145 0.00892 0.00192 D2847 2.89823 0.00004 0.00400 -0.00046 0.00381 2.90204 D2848 2.26135 -0.00016 -0.01595 -0.00130 -0.01798 2.24336 D2849 0.79544 0.00024 0.09122 0.01675 0.11100 0.90644 D2850 1.17115 -0.00002 -0.00373 0.00042 -0.00343 1.16771 D2851 -1.19371 0.00010 0.01561 0.00322 0.01887 -1.17484 D2852 1.71152 0.00012 0.01203 0.00131 0.01375 1.72528 D2853 1.07464 -0.00009 -0.00791 0.00047 -0.00804 1.06660 D2854 -0.39127 0.00031 0.09926 0.01852 0.12095 -0.27033 D2855 -0.01556 0.00005 0.00431 0.00219 0.00651 -0.00905 D2856 -2.26362 0.00014 0.02265 0.00193 0.02531 -2.23831 D2857 0.64162 0.00015 0.01907 0.00002 0.02020 0.66181 D2858 0.00473 -0.00005 -0.00088 -0.00082 -0.00160 0.00313 D2859 -1.46118 0.00035 0.10630 0.01723 0.12739 -1.33379 D2860 -1.08547 0.00009 0.01134 0.00090 0.01295 -1.07252 D2861 -2.90354 0.00000 -0.00679 0.00063 -0.00625 -2.90979 D2862 0.00169 0.00001 -0.01037 -0.00128 -0.01136 -0.00967 D2863 -0.63519 -0.00020 -0.03031 -0.00212 -0.03316 -0.66835 D2864 -2.10110 0.00021 0.07686 0.01593 0.09583 -2.00527 D2865 -1.72539 -0.00006 -0.01809 -0.00040 -0.01861 -1.74400 D2866 -0.69897 -0.00001 -0.03221 0.00003 -0.03383 -0.73280 D2867 2.20626 0.00000 -0.03579 -0.00188 -0.03894 2.16732 D2868 1.56938 -0.00021 -0.05574 -0.00271 -0.06074 1.50864 D2869 0.10347 0.00020 0.05144 0.01533 0.06825 0.17172 D2870 0.47918 -0.00007 -0.04352 -0.00100 -0.04619 0.43299 D2871 1.80427 -0.00018 -0.00662 -0.00168 -0.00869 1.79558 D2872 0.35304 -0.00009 -0.03344 -0.00718 -0.03878 0.31426 D2873 -0.23912 -0.00016 -0.02514 -0.00877 -0.03238 -0.27150 D2874 1.44716 0.00005 -0.00506 0.00068 -0.00349 1.44367 D2875 0.85500 -0.00001 0.00324 -0.00091 0.00292 0.85791 D2876 -0.09435 -0.00001 -0.01738 -0.00232 -0.01865 -0.11300 D2877 -0.68652 -0.00007 -0.00909 -0.00391 -0.01225 -0.69876 D2878 -0.40803 0.00016 -0.02396 -0.00408 -0.02645 -0.43448 D2879 -1.00020 0.00010 -0.01566 -0.00566 -0.02004 -1.02024 D2880 -0.93294 0.00011 0.00624 0.00095 0.00862 -0.92432 D2881 -1.52511 0.00004 0.01454 -0.00064 0.01502 -1.51008 D2882 1.77880 0.00017 0.02417 0.00062 0.02816 1.80695 D2883 1.18664 0.00010 0.03247 -0.00097 0.03456 1.22119 D2884 -1.52799 0.00016 0.05914 0.00370 0.06016 -1.46783 D2885 0.04869 0.00003 0.01193 -0.00006 0.01247 0.06116 D2886 0.83429 -0.00006 -0.00656 -0.00008 -0.00701 0.82728 D2887 1.69396 -0.00023 -0.03062 -0.00305 -0.03318 1.66078 D2888 0.78884 0.00007 0.05425 0.00483 0.05832 0.84716 D2889 2.48227 -0.00008 -0.02671 -0.00388 -0.03022 2.45205 D2890 -0.69059 0.00005 -0.01748 -0.00378 -0.02002 -0.71062 D2891 0.09500 -0.00004 -0.03596 -0.00380 -0.03951 0.05550 D2892 0.95467 -0.00021 -0.06003 -0.00677 -0.06567 0.88900 D2893 0.04955 0.00009 0.02484 0.00111 0.02582 0.07538 D2894 1.74299 -0.00006 -0.05612 -0.00760 -0.06272 1.68027 D2895 -1.74245 0.00026 0.04901 0.00661 0.05641 -1.68605 D2896 -0.95686 0.00017 0.03052 0.00658 0.03692 -0.91993 D2897 -0.09719 0.00000 0.00645 0.00361 0.01076 -0.08643 D2898 -1.00230 0.00030 0.09133 0.01149 0.10225 -0.90005 D2899 0.69113 0.00014 0.01037 0.00278 0.01371 0.70484 D2900 -0.85572 0.00013 0.02951 0.00256 0.03305 -0.82268 D2901 -0.07013 0.00004 0.01102 0.00253 0.01357 -0.05656 D2902 0.78954 -0.00013 -0.01304 -0.00044 -0.01260 0.77694 D2903 -0.11558 0.00017 0.07183 0.00744 0.07889 -0.03668 D2904 1.57786 0.00001 -0.00913 -0.00127 -0.00965 1.56821 D2905 -2.48638 0.00018 0.03436 0.00489 0.03974 -2.44664 D2906 -1.70079 0.00009 0.01587 0.00487 0.02026 -1.68052 D2907 -0.84112 -0.00008 -0.00820 0.00190 -0.00590 -0.84702 D2908 -1.74623 0.00022 0.07668 0.00978 0.08559 -1.66064 D2909 -0.05280 0.00006 -0.00428 0.00107 -0.00295 -0.05575 D2910 -0.29698 0.00026 0.02882 0.00748 0.03522 -0.26176 D2911 -1.45824 0.00004 0.00098 0.00132 0.00139 -1.45685 D2912 0.85698 0.00004 -0.01877 0.00320 -0.01533 0.84165 D2913 0.39778 0.00012 0.03690 0.00510 0.04141 0.43919 D2914 0.06603 0.00010 0.01204 0.00371 0.01565 0.08167 D2915 -1.76333 -0.00008 -0.03238 0.00062 -0.03544 -1.79877 D2916 0.35382 0.00029 0.03076 0.00727 0.03786 0.39168 D2917 -0.80744 0.00007 0.00293 0.00112 0.00403 -0.80340 D2918 1.50778 0.00007 -0.01682 0.00300 -0.01269 1.49509 D2919 1.04859 0.00015 0.03885 0.00489 0.04405 1.09263 D2920 0.71683 0.00012 0.01399 0.00350 0.01829 0.73512 D2921 -1.11253 -0.00005 -0.03043 0.00041 -0.03280 -1.14533 D2922 1.50105 -0.00007 -0.02021 0.00319 -0.01665 1.48440 Item Value Threshold Converged? Maximum Force 0.003662 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.738036 0.001800 NO RMS Displacement 0.034951 0.001200 NO Predicted change in Energy=-1.032003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.170295 2.537640 -3.349675 2 34 0 -1.284309 2.629746 -3.921348 3 48 0 -1.635030 4.685476 -2.022043 4 48 0 -1.268836 0.215560 -2.601782 5 34 0 -4.285317 5.098597 -2.386332 6 34 0 -5.265512 0.210692 -2.831545 7 48 0 -4.323629 4.069123 0.170668 8 48 0 -4.843977 -0.087674 -0.056143 9 34 0 -1.566083 4.735120 0.731590 10 34 0 -1.936101 -0.019066 0.042961 11 48 0 -1.414794 2.193799 1.654940 12 34 0 -5.552246 2.143219 1.458337 13 48 0 -4.524533 1.370150 3.885756 14 34 0 -5.446514 -2.558445 0.966011 15 34 0 -1.779756 2.057153 4.319729 16 48 0 -1.360213 -2.511592 1.162628 17 48 0 -1.490281 -0.541836 4.887482 18 34 0 -1.714444 -2.974487 3.785544 19 34 0 -4.944127 -0.644804 5.541105 20 48 0 -4.498237 -2.275438 3.495861 21 48 0 -4.217038 -4.192121 -0.760955 22 34 0 -1.444559 -4.793013 -0.284896 23 48 0 -1.356980 -4.087296 -2.866561 24 34 0 -4.229820 -4.698232 -3.403657 25 48 0 -4.127310 -2.066789 -3.767552 26 34 0 -1.318811 -1.843889 -4.386757 27 48 0 1.398200 2.881053 -3.631576 28 34 0 4.212042 2.832636 -4.059578 29 48 0 3.981389 4.514619 -2.009625 30 48 0 4.454166 0.425968 -2.781402 31 34 0 1.347679 5.291067 -2.237601 32 34 0 1.622168 0.229880 -2.654544 33 48 0 1.462608 4.554432 0.388365 34 48 0 2.009060 0.034244 0.025135 35 34 0 4.394800 4.939556 0.613753 36 34 0 4.948454 0.080976 0.047601 37 48 0 4.741170 2.453669 1.623579 38 34 0 1.456079 2.134563 1.618791 39 48 0 1.820123 1.637012 4.288027 40 34 0 1.536069 -2.392360 1.142870 41 34 0 4.568802 2.190394 4.395147 42 48 0 4.833632 -2.495608 1.148295 43 48 0 4.539739 -0.398689 4.696378 44 34 0 4.652884 -2.893574 3.897579 45 34 0 1.413363 -0.594409 5.692587 46 48 0 1.877850 -2.470358 3.843775 47 48 0 1.861612 -4.457446 -0.579657 48 34 0 4.629791 -4.762831 -0.332904 49 48 0 4.388076 -3.847622 -2.779813 50 34 0 1.590699 -4.687908 -3.250822 51 48 0 1.756459 -2.094040 -4.080146 52 34 0 4.545926 -1.775858 -4.480977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0056524 0.0048788 0.0048553 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9042.4979122349 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31666 LenP2D= 65754. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.91146743 A.U. after 12 cycles Convg = 0.8001D-08 -V/T = 2.3048 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31666 LenP2D= 65754. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.006065559 -0.006972529 0.005680599 2 34 0.001171908 -0.000292441 -0.016106415 3 48 -0.001213124 -0.002275724 0.013614011 4 48 -0.001186068 -0.000709396 0.004054164 5 34 -0.005326452 0.005957962 -0.009007843 6 34 -0.004167543 0.003339430 -0.003632731 7 48 0.003667792 -0.006934573 0.005164820 8 48 0.001176053 -0.001919873 0.002582489 9 34 0.000723047 -0.001616790 -0.002267163 10 34 0.000217986 -0.000166137 -0.005564822 11 48 -0.002773263 0.001985001 0.003079548 12 34 -0.001087312 0.004528183 -0.003432532 13 48 0.002998071 -0.001256054 0.002925381 14 34 -0.000518483 0.000739111 -0.003618767 15 34 0.001704816 0.001071200 -0.002384038 16 48 0.000684254 -0.001739090 0.003633101 17 48 0.000987180 0.003367538 -0.000898189 18 34 0.001816223 0.002087497 -0.002443119 19 34 -0.003274457 -0.003369876 0.003832322 20 48 -0.000708058 0.003339807 0.004221381 21 48 -0.002604744 0.003952964 0.003767778 22 34 -0.000077942 0.002970540 -0.002112256 23 48 -0.007431138 -0.000727329 0.000866931 24 34 0.004942930 0.000384239 0.001424409 25 48 -0.000810386 -0.005263119 0.002371486 26 34 0.000406090 -0.002069058 -0.002205884 27 48 -0.001317115 -0.002651129 0.011525244 28 34 0.002090906 -0.001738390 -0.000201112 29 48 -0.000025166 0.001933254 0.010341909 30 48 -0.003209169 -0.001618275 0.006116903 31 34 0.003365423 -0.001153027 -0.011883866 32 34 0.007392838 0.008215055 -0.007665131 33 48 0.004749970 -0.004939802 0.004295551 34 48 -0.001828225 -0.000234571 0.005555260 35 34 -0.001977715 0.000522178 -0.004998217 36 34 0.001847022 -0.001025731 -0.001917043 37 48 -0.001109011 0.000111893 -0.003384579 38 34 -0.000160983 0.004333659 -0.001403759 39 48 0.002126727 -0.004431809 -0.000335832 40 34 0.003299232 0.001144249 -0.002255596 41 34 0.001513123 -0.001331634 -0.000217316 42 48 0.001948223 0.000556065 -0.002561023 43 48 -0.001138167 0.002320738 0.002281423 44 34 -0.001020287 -0.000999544 0.000317898 45 34 0.001258486 0.001972469 -0.003271293 46 48 -0.002974829 0.000460899 -0.000158850 47 48 -0.002912240 0.003328059 -0.003981543 48 34 0.000212451 0.005289993 0.002536925 49 48 -0.000737084 -0.009645231 0.003526151 50 34 -0.001657383 -0.000475085 -0.003352986 51 48 -0.002864434 -0.003765027 -0.000685361 52 34 -0.002255532 0.005409264 -0.001768414 ------------------------------------------------------------------- Cartesian Forces: Max 0.016106415 RMS 0.003970695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004307236 RMS 0.000337965 Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 39 40 DE= -1.03D-02 DEPred=-1.03D-02 R= 9.97D-01 SS= 1.41D+00 RLast= 3.03D+00 DXNew= 5.0454D+00 9.0996D+00 Trust test= 9.97D-01 RLast= 3.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00389 0.00682 0.00884 0.01002 0.01116 Eigenvalues --- 0.01172 0.01261 0.01320 0.01499 0.01553 Eigenvalues --- 0.01626 0.01723 0.01752 0.01775 0.01909 Eigenvalues --- 0.01959 0.01981 0.02012 0.02053 0.02101 Eigenvalues --- 0.02107 0.02158 0.02171 0.02245 0.02302 Eigenvalues --- 0.02329 0.02357 0.02406 0.02445 0.02510 Eigenvalues --- 0.02522 0.02626 0.02652 0.02745 0.02776 Eigenvalues --- 0.02846 0.02948 0.03046 0.03059 0.03139 Eigenvalues --- 0.03197 0.03300 0.03338 0.03391 0.03420 Eigenvalues --- 0.03451 0.03524 0.03594 0.03645 0.03657 Eigenvalues --- 0.03811 0.03834 0.03972 0.04004 0.04258 Eigenvalues --- 0.04326 0.04399 0.04487 0.04567 0.04682 Eigenvalues --- 0.04699 0.04856 0.04943 0.04975 0.05393 Eigenvalues --- 0.05432 0.05646 0.05808 0.05870 0.06035 Eigenvalues --- 0.06215 0.06300 0.06343 0.06485 0.06708 Eigenvalues --- 0.07042 0.07472 0.07892 0.09049 0.09898 Eigenvalues --- 0.11791 0.12208 0.12401 0.12506 0.13160 Eigenvalues --- 0.13223 0.13712 0.13885 0.14116 0.14270 Eigenvalues --- 0.14701 0.15285 0.15741 0.16009 0.16345 Eigenvalues --- 0.16855 0.17029 0.17589 0.17723 0.18020 Eigenvalues --- 0.18183 0.18332 0.18766 0.19141 0.19496 Eigenvalues --- 0.19695 0.20024 0.20146 0.20478 0.20979 Eigenvalues --- 0.21020 0.21486 0.21572 0.21795 0.22042 Eigenvalues --- 0.22409 0.22539 0.22623 0.23193 0.23367 Eigenvalues --- 0.23946 0.24082 0.24314 0.24353 0.24987 Eigenvalues --- 0.25380 0.25663 0.25926 0.26164 0.26548 Eigenvalues --- 0.26948 0.27446 0.27576 0.28012 0.28046 Eigenvalues --- 0.28436 0.28533 0.28903 0.28977 0.29258 Eigenvalues --- 0.29307 0.29433 0.30022 0.31045 0.31194 Eigenvalues --- 0.31561 0.32295 0.35082 0.36295 0.51686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.63493729D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.69627 1.73077 -3.32469 1.84844 0.04921 Iteration 1 RMS(Cart)= 0.01238373 RMS(Int)= 0.00193493 Iteration 2 RMS(Cart)= 0.00068451 RMS(Int)= 0.00152314 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00152314 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.56242 -0.00211 -0.04132 0.00084 -0.04195 5.52047 R2 6.76178 0.00168 0.08470 0.02938 0.11350 6.87528 R3 7.16350 0.00098 0.05687 0.00712 0.06114 7.22464 R4 5.17515 -0.00355 -0.04192 -0.00024 -0.04215 5.13299 R5 4.95766 0.00258 0.01992 0.00303 0.02293 4.98059 R6 7.26052 0.00037 0.00569 0.01900 0.02712 7.28765 R7 8.06040 0.00108 -0.02041 0.01170 -0.00581 8.05460 R8 8.73725 0.00057 -0.04951 0.00827 -0.04058 8.69666 R9 5.33036 -0.00043 -0.03841 0.01241 -0.02679 5.30358 R10 5.19925 0.00105 0.00029 0.01132 0.00695 5.20620 R11 5.12077 0.00431 0.23779 0.04970 0.28444 5.40520 R12 8.54573 0.00070 -0.04038 0.02004 -0.01674 8.52899 R13 6.65882 0.00139 0.08840 0.01555 0.10140 6.76022 R14 5.20609 -0.00012 -0.01339 0.00442 -0.01296 5.19313 R15 8.40390 0.00100 -0.03576 0.02204 -0.00905 8.39485 R16 7.33034 0.00003 0.08637 0.01606 0.10283 7.43317 R17 5.76591 -0.00169 -0.06530 0.01216 -0.05127 5.71464 R18 7.42126 -0.00032 0.09398 -0.01746 0.07797 7.49923 R19 8.31348 0.00000 0.00735 0.01534 0.02304 8.33652 R20 5.17349 0.00063 -0.00664 0.01464 0.00845 5.18194 R21 8.87456 0.00040 -0.04588 0.02433 -0.01969 8.85486 R22 8.78601 0.00075 -0.04375 0.02973 -0.01093 8.77508 R23 8.14830 0.00136 -0.01377 0.02245 0.01274 8.16104 R24 7.25493 -0.00084 0.04830 -0.01831 0.03071 7.28564 R25 5.15101 0.00046 0.00626 0.00280 0.00390 5.15491 R26 7.38649 0.00161 0.05280 0.04141 0.09207 7.47856 R27 5.46418 -0.00105 -0.03107 0.00196 -0.02894 5.43524 R28 7.94543 0.00055 0.03806 0.01762 0.05649 8.00192 R29 7.71606 0.00106 0.10151 0.00204 0.10342 7.81948 R30 5.20946 -0.00181 -0.03718 -0.00375 -0.04201 5.16745 R31 5.33478 0.00067 -0.00427 0.00411 -0.00100 5.33378 R32 5.12619 -0.00049 -0.00628 -0.00181 -0.00960 5.11659 R33 7.92811 0.00094 -0.02544 0.02331 -0.00030 7.92780 R34 5.46462 0.00008 -0.03942 0.01368 -0.02566 5.43896 R35 7.11632 0.00104 0.08755 -0.01012 0.07506 7.19138 R36 4.95552 0.00241 0.02326 0.00404 0.02855 4.98406 R37 8.68590 0.00067 -0.04817 0.00922 -0.03783 8.64807 R38 5.49981 -0.00164 -0.02969 -0.00487 -0.03410 5.46571 R39 8.42831 0.00051 0.00057 0.01456 0.01627 8.44458 R40 5.26830 0.00027 -0.00149 0.00163 -0.00074 5.26755 R41 7.96511 0.00010 -0.03193 0.01722 -0.01093 7.95418 R42 5.17956 0.00155 0.02003 0.00247 0.02142 5.20098 R43 8.34425 0.00075 0.00837 0.01173 0.02034 8.36459 R44 7.91039 0.00074 -0.01828 0.01569 0.00073 7.91112 R45 7.95849 0.00074 -0.01581 0.01742 0.00677 7.96526 R46 8.06297 0.00036 -0.02538 0.02307 0.00259 8.06556 R47 5.11756 0.00143 0.00238 0.00917 0.00687 5.12443 R48 5.26654 0.00066 -0.01700 0.01647 -0.00034 5.26621 R49 5.27704 0.00090 -0.02199 0.02196 -0.00032 5.27671 R50 7.39784 -0.00146 0.02648 -0.02147 0.00446 7.40230 R51 5.08929 0.00112 0.01624 -0.00087 0.01291 5.10220 R52 8.94103 0.00055 -0.06641 0.02852 -0.03597 8.90506 R53 8.00377 0.00089 -0.00012 0.01203 0.01370 8.01747 R54 7.42935 0.00101 0.07566 0.01321 0.08580 7.51515 R55 8.24638 -0.00005 0.01604 0.01309 0.02852 8.27489 R56 5.42675 -0.00064 -0.01194 0.01209 -0.00115 5.42560 R57 7.95210 -0.00029 0.07981 0.00179 0.08312 8.03522 R58 5.19114 -0.00007 -0.01643 0.00049 -0.01763 5.17351 R59 5.40941 -0.00139 -0.02217 -0.00323 -0.02480 5.38461 R60 7.03674 -0.00078 0.12504 -0.03805 0.08962 7.12637 R61 4.99127 -0.00101 -0.00013 0.00232 -0.00338 4.98788 R62 6.92863 0.00038 0.03736 0.01589 0.06014 6.98877 R63 5.13347 0.00076 -0.01078 0.00295 -0.00948 5.12399 R64 5.05759 0.00064 0.00512 0.00158 0.00578 5.06337 R65 5.05687 0.00056 -0.00151 0.00970 0.00522 5.06210 R66 7.96635 0.00079 -0.02039 0.01773 -0.00098 7.96537 R67 5.07751 0.00171 0.01869 0.00408 0.01880 5.09631 R68 7.40303 -0.00123 0.03512 -0.02294 0.00838 7.41141 R69 7.24182 -0.00063 0.06094 -0.02891 0.03107 7.27289 R70 5.10832 0.00093 0.01785 0.00140 0.01318 5.12150 R71 8.17560 0.00143 -0.01162 0.02036 0.01262 8.18822 R72 8.26465 -0.00008 0.01031 0.01587 0.02581 8.29046 R73 5.47794 -0.00110 -0.01928 0.00116 -0.01908 5.45887 R74 7.94479 -0.00040 0.06854 0.00442 0.07274 8.01753 R75 7.83771 0.00008 0.07984 -0.00599 0.07335 7.91106 R76 5.06443 0.00001 -0.00425 0.00805 -0.00115 5.06328 R77 7.06813 -0.00080 0.11325 -0.03116 0.08204 7.15017 R78 7.57436 0.00015 0.04516 -0.00342 0.04250 7.61686 R79 5.69498 -0.00110 -0.05444 0.00822 -0.04450 5.65048 R80 7.59492 -0.00004 0.02873 -0.00173 0.02737 7.62229 R81 5.45149 -0.00165 -0.03096 -0.00083 -0.03329 5.41820 R82 5.01430 -0.00213 -0.01160 -0.00603 -0.02301 4.99128 R83 8.83803 -0.00002 -0.07205 0.00754 -0.06433 8.77370 R84 5.43583 -0.00086 -0.02924 -0.00364 -0.03247 5.40336 R85 6.71438 0.00011 0.14866 -0.02843 0.12088 6.83526 R86 5.08480 -0.00169 -0.02090 0.00309 -0.02978 5.05502 R87 6.95992 0.00133 0.03220 0.02911 0.07500 7.03492 R88 5.06034 0.00163 0.00095 0.01081 0.00530 5.06564 R89 6.69960 0.00063 0.14615 -0.02492 0.12409 6.82368 R90 5.12159 0.00139 -0.01034 0.01732 0.00037 5.12196 R91 7.49397 -0.00005 0.03596 -0.00570 0.03142 7.52539 R92 5.73095 -0.00106 -0.05894 0.00312 -0.05282 5.67814 R93 7.35280 0.00042 0.05177 0.00118 0.05444 7.40723 R94 5.02377 -0.00103 -0.01526 -0.00084 -0.02870 4.99507 R95 5.45105 -0.00115 -0.02809 0.00375 -0.02279 5.42826 R96 5.37933 -0.00006 -0.01732 0.00774 -0.00860 5.37073 R97 6.53860 0.00078 0.14277 0.00220 0.14714 6.68574 R98 7.57994 0.00023 0.02567 -0.00257 0.02290 7.60283 R99 5.26209 0.00127 0.00910 0.03848 0.04580 5.30789 R100 5.35612 0.00117 -0.04521 0.02505 -0.02448 5.33164 R101 8.22938 0.00021 0.04685 0.00736 0.06204 8.29142 R102 8.83313 0.00070 -0.04149 0.03118 -0.00665 8.82648 R103 9.46395 0.00106 -0.08398 0.04211 -0.03736 9.42659 R104 5.02986 -0.00058 -0.00625 0.00937 -0.00160 5.02826 R105 5.16985 0.00111 0.01152 -0.00022 0.00916 5.17900 R106 7.91347 0.00033 0.03504 0.00842 0.04290 7.95637 R107 5.20662 0.00316 0.23321 0.04967 0.26199 5.46862 R108 6.57239 0.00094 0.13724 0.01119 0.14865 6.72105 R109 5.08248 -0.00095 -0.01985 0.00621 -0.01447 5.06801 R110 8.02299 -0.00024 0.02307 -0.00365 0.01680 8.03979 R111 5.36987 0.00238 0.21390 0.00298 0.21566 5.58553 R112 7.07289 0.00057 0.05540 0.01682 0.07026 7.14315 R113 5.46605 -0.00023 -0.05952 0.01381 -0.04870 5.41734 R114 9.17983 -0.00031 -0.05092 0.04309 -0.00081 9.17902 R115 9.28125 0.00002 -0.04070 0.03955 0.00313 9.28438 R116 8.07688 -0.00015 -0.00505 0.01794 0.01484 8.09172 R117 7.39528 0.00098 0.00827 0.02231 0.03053 7.42580 R118 5.25908 0.00140 -0.00884 -0.00114 -0.01032 5.24877 R119 5.15848 0.00029 -0.04504 0.04436 -0.00782 5.15066 R120 5.12971 -0.00008 0.01091 -0.00072 0.00884 5.13854 R121 5.15829 0.00065 -0.01266 0.03457 0.01302 5.17131 R122 8.63145 0.00105 -0.03520 0.03260 0.00171 8.63315 R123 5.60484 -0.00224 0.08166 -0.01423 0.06693 5.67177 R124 7.71969 -0.00038 0.04253 -0.00064 0.04055 7.76025 R125 5.13009 0.00168 -0.01370 0.01966 0.00210 5.13220 R126 9.22808 0.00050 -0.06799 0.04798 -0.01711 9.21097 R127 5.55552 -0.00091 -0.01782 -0.00365 -0.02147 5.53405 R128 7.52886 -0.00040 0.10934 -0.02542 0.08212 7.61098 R129 5.09065 0.00018 0.01892 0.00475 0.02248 5.11313 R130 8.61367 0.00022 -0.01986 0.02185 0.00517 8.61884 R131 5.12721 0.00022 0.01501 0.00244 0.01641 5.14361 R132 7.47335 -0.00006 0.09722 -0.01662 0.07866 7.55201 R133 8.63343 0.00030 0.00005 0.02683 0.02914 8.66257 R134 8.56919 0.00105 -0.02268 0.02924 0.00902 8.57822 R135 8.75144 0.00099 -0.03018 0.03119 0.00420 8.75564 R136 5.11252 -0.00035 -0.00545 0.02747 0.02093 5.13345 R137 5.39693 -0.00052 -0.02470 0.02343 -0.00743 5.38949 R138 5.29916 0.00041 0.00047 0.03496 0.02974 5.32890 R139 7.62914 -0.00047 0.08093 -0.02220 0.05577 7.68491 R140 5.27116 -0.00026 -0.00782 0.00805 -0.00327 5.26788 R141 9.39743 0.00017 -0.02417 0.02884 0.01054 9.40797 R142 7.93204 0.00028 0.03428 0.00473 0.04100 7.97304 R143 5.17692 -0.00065 -0.02389 0.02852 0.00176 5.17868 R144 5.30234 -0.00084 -0.00063 -0.00107 -0.00041 5.30193 R145 6.46583 0.00089 0.09077 -0.00901 0.08071 6.54654 R146 5.04153 0.00129 0.01096 0.00480 0.01340 5.05492 R147 7.80783 0.00113 0.02620 0.00413 0.03310 7.84094 R148 5.14678 -0.00036 -0.00247 0.03732 0.03261 5.17939 R149 5.11891 0.00146 -0.00275 0.01472 0.00950 5.12841 R150 4.92597 0.00106 0.00725 0.00758 0.01156 4.93753 R151 7.80810 -0.00006 -0.01076 0.01797 0.01022 7.81832 R152 5.26064 -0.00054 -0.02194 0.02083 -0.00301 5.25764 R153 7.55959 -0.00008 0.06281 -0.01128 0.04920 7.60879 R154 7.47996 0.00056 0.05398 -0.00626 0.04664 7.52660 R155 5.13220 0.00025 0.00203 0.00413 0.00478 5.13698 R156 7.89546 0.00134 0.03220 0.00418 0.03785 7.93331 R157 4.95503 0.00036 -0.00306 0.01092 0.00550 4.96052 R158 6.57462 0.00051 0.10010 -0.01841 0.08009 6.65471 R159 5.30566 -0.00008 0.01502 0.00364 0.01790 5.32356 R160 5.05410 0.00129 0.00572 0.00235 0.00620 5.06031 R161 9.16382 0.00053 -0.05347 0.04900 -0.00107 9.16275 R162 5.28345 0.00113 0.01614 0.00393 0.02097 5.30442 R163 6.43495 0.00211 0.10912 -0.00219 0.10729 6.54224 R164 5.09232 0.00131 0.00194 0.00647 0.00569 5.09801 R165 7.98399 0.00105 0.00977 0.01333 0.02758 8.01157 R166 4.95793 0.00295 0.01594 0.00655 0.02064 4.97857 R167 6.46146 0.00000 0.06404 0.01505 0.08058 6.54204 R168 5.07457 -0.00254 -0.02892 0.01863 -0.01078 5.06379 R169 5.15567 0.00099 -0.01065 0.01042 -0.00294 5.15273 R170 5.35931 -0.00017 -0.02309 0.01236 -0.01253 5.34678 A1 1.65112 0.00051 0.02323 0.00054 0.02304 1.67416 A2 2.06624 0.00001 0.01212 -0.00555 0.00653 2.07277 A3 1.77686 -0.00002 -0.00269 -0.00174 -0.00413 1.77273 A4 1.90083 -0.00004 -0.00784 0.00219 -0.00531 1.89552 A5 1.57529 -0.00014 0.00334 -0.00365 -0.00050 1.57479 A6 0.84719 0.00057 0.03770 0.00059 0.03682 0.88401 A7 2.42633 -0.00003 -0.00582 -0.00249 -0.00789 2.41845 A8 1.76692 -0.00007 -0.01114 0.00164 -0.00896 1.75796 A9 2.24557 -0.00036 -0.01293 -0.00362 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0.99284 -0.00006 -0.00796 0.00296 -0.00482 0.98802 D1816 1.67308 0.00010 0.01747 -0.00830 0.00916 1.68224 D1817 2.95627 -0.00009 0.00207 0.00005 0.00228 2.95855 D1818 -3.05532 -0.00022 -0.01320 0.00418 -0.00926 -3.06458 D1819 0.62371 -0.00014 0.00163 0.00161 0.00306 0.62677 D1820 1.80530 0.00030 -0.00318 -0.00105 -0.00417 1.80113 D1821 1.20711 0.00000 0.00819 -0.00506 0.00367 1.21078 D1822 -0.29328 0.00074 -0.08479 0.04399 -0.04898 -0.34226 D1823 -0.03408 0.00000 0.00205 -0.00182 0.00053 -0.03356 D1824 0.57415 0.00031 -0.01079 0.00317 -0.00842 0.56573 D1825 -0.02404 0.00001 0.00058 -0.00083 -0.00058 -0.02463 D1826 -1.52443 0.00075 -0.09240 0.04821 -0.05323 -1.57767 D1827 -1.26524 0.00001 -0.00556 0.00240 -0.00373 -1.26896 D1828 -0.00448 0.00002 -0.00130 -0.00091 -0.00258 -0.00706 D1829 -0.60267 -0.00028 0.01007 -0.00492 0.00525 -0.59741 D1830 -2.10306 0.00046 -0.08292 0.04412 -0.04740 -2.15046 D1831 -1.84386 -0.00028 0.00393 -0.00168 0.00211 -1.84175 D1832 2.25695 -0.00056 0.04284 -0.03691 0.01154 2.26848 D1833 1.65876 -0.00086 0.05421 -0.04092 0.01937 1.67813 D1834 0.15837 -0.00012 -0.03877 0.00813 -0.03328 0.12509 D1835 0.41756 -0.00087 0.04807 -0.03768 0.01623 0.43379 D1836 1.88503 -0.00017 -0.01237 0.00609 -0.00685 1.87819 D1837 0.01421 0.00021 -0.00839 0.00612 -0.00260 0.01161 D1838 -0.54446 0.00030 -0.02483 0.01461 -0.01198 -0.55643 D1839 1.63137 0.00015 -0.00297 0.00616 0.00305 1.63442 D1840 1.96343 0.00013 -0.00568 0.00327 -0.00229 1.96114 D1841 0.38194 0.00040 -0.01026 0.01386 0.00348 0.38542 D1842 -0.31115 0.00041 -0.00395 0.00794 0.00436 -0.30679 D1843 -0.86983 0.00050 -0.02039 0.01643 -0.00501 -0.87484 D1844 1.30600 0.00035 0.00148 0.00798 0.01001 1.31602 D1845 1.63806 0.00034 -0.00123 0.00510 0.00468 1.64274 D1846 0.05657 0.00060 -0.00582 0.01568 0.01045 0.06701 D1847 -0.95975 0.00003 -0.01004 0.00396 -0.00628 -0.96602 D1848 -1.51842 0.00013 -0.02648 0.01245 -0.01565 -1.53407 D1849 0.65741 -0.00003 -0.00461 0.00400 -0.00062 0.65679 D1850 0.98947 -0.00004 -0.00733 0.00111 -0.00596 0.98351 D1851 -0.59203 0.00022 -0.01191 0.01170 -0.00019 -0.59222 D1852 1.88525 -0.00051 -0.02732 0.00033 -0.02936 1.85589 D1853 1.32658 -0.00041 -0.04375 0.00882 -0.03873 1.28785 D1854 -2.78078 -0.00057 -0.02189 0.00037 -0.02370 -2.80448 D1855 -2.44872 -0.00058 -0.02460 -0.00251 -0.02904 -2.47776 D1856 2.25297 -0.00032 -0.02919 0.00807 -0.02327 2.22970 D1857 0.45659 0.00026 0.00866 -0.00481 0.00428 0.46087 D1858 1.32471 0.00033 0.01760 -0.00348 0.01398 1.33870 D1859 0.03416 -0.00016 -0.00181 -0.00167 -0.00314 0.03102 D1860 2.11497 0.00051 0.01221 -0.00076 0.01037 2.12534 D1861 -0.88259 -0.00004 -0.00786 -0.00135 -0.00837 -0.89096 D1862 -0.01446 0.00003 0.00108 -0.00002 0.00133 -0.01313 D1863 -1.30501 -0.00046 -0.01833 0.00179 -0.01579 -1.32080 D1864 0.77579 0.00022 -0.00431 0.00269 -0.00228 0.77351 D1865 0.03064 -0.00018 -0.00279 -0.00368 -0.00583 0.02481 D1866 0.89876 -0.00011 0.00615 -0.00235 0.00387 0.90263 D1867 -0.39179 -0.00061 -0.01326 -0.00054 -0.01326 -0.40504 D1868 1.68901 0.00007 0.00076 0.00036 0.00026 1.68927 D1869 -1.67287 -0.00030 -0.00212 -0.00563 -0.00613 -1.67900 D1870 -0.80475 -0.00023 0.00682 -0.00430 0.00357 -0.80118 D1871 -2.09530 -0.00072 -0.01259 -0.00249 -0.01356 -2.10885 D1872 -0.01450 -0.00004 0.00143 -0.00159 -0.00005 -0.01454 D1873 0.98246 -0.00005 0.00839 -0.00618 0.00233 0.98479 D1874 0.37032 -0.00082 -0.00156 -0.01165 -0.01332 0.35700 D1875 -0.01447 -0.00018 0.00752 -0.00544 0.00247 -0.01199 D1876 -1.87878 0.00057 0.02613 -0.00020 0.02870 -1.85009 D1877 1.53339 -0.00006 0.02680 -0.01446 0.01406 1.54745 D1878 0.92125 -0.00084 0.01686 -0.01993 -0.00159 0.91966 D1879 0.53646 -0.00020 0.02594 -0.01372 0.01421 0.55067 D1880 -1.32786 0.00055 0.04455 -0.00848 0.04043 -1.28743 D1881 0.46244 0.00007 0.02157 -0.01052 0.01095 0.47339 D1882 -0.14970 -0.00070 0.01162 -0.01599 -0.00471 -0.15441 D1883 -0.53449 -0.00006 0.02070 -0.00978 0.01109 -0.52340 D1884 -2.39880 0.00069 0.03931 -0.00454 0.03731 -2.36149 D1885 -0.99582 0.00006 0.00868 -0.00433 0.00414 -0.99168 D1886 -1.60796 -0.00071 -0.00127 -0.00980 -0.01151 -1.61947 D1887 -1.99275 -0.00007 0.00781 -0.00359 0.00429 -1.98846 D1888 2.42612 0.00068 0.02642 0.00165 0.03051 2.45663 D1889 -0.70418 0.00009 0.00727 -0.00605 0.00098 -0.70320 D1890 -1.31631 -0.00068 -0.00268 -0.01152 -0.01468 -1.33099 D1891 -1.70110 -0.00005 0.00640 -0.00531 0.00112 -1.69998 D1892 2.71777 0.00070 0.02501 -0.00007 0.02734 2.74511 D1893 1.44850 -0.00004 0.02994 -0.00949 0.02151 1.47002 D1894 0.05176 -0.00012 -0.00477 0.00018 -0.00480 0.04695 D1895 0.60506 -0.00013 0.00581 -0.00351 0.00201 0.60707 D1896 -0.17504 -0.00023 -0.01961 0.00779 -0.01245 -0.18749 D1897 0.97976 -0.00021 -0.00276 -0.00037 -0.00355 0.97621 D1898 -1.66611 -0.00012 -0.00622 0.00135 -0.00518 -1.67128 D1899 -1.40309 0.00002 -0.01256 0.00247 -0.01073 -1.41382 D1900 -1.54241 0.00012 0.00090 -0.00036 0.00020 -1.54221 D1901 -0.98911 0.00012 0.01147 -0.00405 0.00701 -0.98210 D1902 -1.76921 0.00002 -0.01395 0.00726 -0.00745 -1.77666 D1903 -0.61441 0.00004 0.00290 -0.00091 0.00145 -0.61296 D1904 3.02291 0.00012 -0.00056 0.00082 -0.00018 3.02273 D1905 -2.99726 0.00026 -0.00689 0.00194 -0.00573 -3.00299 D1906 -1.73921 -0.00004 0.00574 0.00040 0.00713 -1.73208 D1907 -1.18591 -0.00005 0.01632 -0.00329 0.01394 -1.17197 D1908 -1.96601 -0.00015 -0.00910 0.00801 -0.00052 -1.96653 D1909 -0.81121 -0.00013 0.00775 -0.00015 0.00839 -0.80283 D1910 2.82611 -0.00004 0.00429 0.00157 0.00675 2.83286 D1911 3.08912 0.00010 -0.00205 0.00269 0.00120 3.09033 D1912 -0.37091 -0.00003 -0.01757 0.00602 -0.01173 -0.38264 D1913 0.18240 -0.00003 -0.00699 0.00233 -0.00492 0.17748 D1914 -0.59770 -0.00014 -0.03241 0.01364 -0.01938 -0.61708 D1915 0.55710 -0.00011 -0.01556 0.00547 -0.01048 0.54662 D1916 -2.08877 -0.00003 -0.01902 0.00719 -0.01211 -2.10088 D1917 -1.82575 0.00011 -0.02535 0.00832 -0.01766 -1.84341 D1918 0.61970 -0.00028 -0.01795 0.00196 -0.01547 0.60423 D1919 1.17300 -0.00029 -0.00737 -0.00173 -0.00866 1.16434 D1920 0.39290 -0.00039 -0.03279 0.00958 -0.02312 0.36978 D1921 1.54770 -0.00037 -0.01594 0.00141 -0.01422 1.53348 D1922 -1.09817 -0.00028 -0.01940 0.00314 -0.01585 -1.11401 D1923 -0.83515 -0.00015 -0.02573 0.00426 -0.02140 -0.85655 D1924 -0.99625 0.00014 0.00318 0.00132 0.00484 -0.99141 D1925 0.03892 0.00022 0.01391 -0.00010 0.01408 0.05300 D1926 -0.55668 0.00005 -0.01110 0.00257 -0.00873 -0.56541 D1927 -0.05177 0.00004 0.00314 -0.00035 0.00296 -0.04881 D1928 1.37159 0.00011 0.01639 -0.00464 0.01179 1.38338 D1929 1.56783 0.00000 0.01013 -0.00832 0.00162 1.56945 D1930 -0.44228 -0.00016 0.00702 -0.00790 -0.00061 -0.44289 D1931 0.59289 -0.00008 0.01774 -0.00932 0.00862 0.60151 D1932 -0.00271 -0.00025 -0.00727 -0.00664 -0.01418 -0.01690 D1933 0.50220 -0.00027 0.00697 -0.00957 -0.00249 0.49971 D1934 1.92556 -0.00020 0.02023 -0.01386 0.00634 1.93190 D1935 2.12180 -0.00031 0.01396 -0.01754 -0.00383 2.11797 D1936 -1.54266 0.00017 0.01528 -0.00090 0.01424 -1.52842 D1937 -0.50749 0.00025 0.02600 -0.00233 0.02347 -0.48402 D1938 -1.10310 0.00008 0.00099 0.00035 0.00067 -1.10243 D1939 -0.59818 0.00006 0.01523 -0.00258 0.01236 -0.58583 D1940 0.82518 0.00013 0.02848 -0.00687 0.02119 0.84636 D1941 1.02141 0.00002 0.02222 -0.01055 0.01102 1.03244 D1942 0.63184 -0.00009 -0.00436 0.00204 -0.00181 0.63002 D1943 1.66701 -0.00001 0.00637 0.00062 0.00742 1.67443 D1944 1.07140 -0.00018 -0.01864 0.00329 -0.01538 1.05602 D1945 1.57631 -0.00020 -0.00440 0.00037 -0.00369 1.57262 D1946 2.99968 -0.00013 0.00885 -0.00392 0.00513 3.00481 D1947 -3.08727 -0.00024 0.00259 -0.00760 -0.00503 -3.09230 D1948 0.77535 -0.00002 -0.00537 0.00060 -0.00544 0.76992 D1949 1.81052 0.00006 0.00535 -0.00082 0.00380 1.81432 D1950 1.21492 -0.00011 -0.01966 0.00186 -0.01901 1.19591 D1951 1.71983 -0.00012 -0.00542 -0.00107 -0.00732 1.71251 D1952 -3.13999 -0.00005 0.00784 -0.00536 0.00151 -3.13848 D1953 -2.94376 -0.00016 0.00157 -0.00904 -0.00865 -2.95241 D1954 0.88456 -0.00022 0.03330 -0.03120 0.00422 0.88878 D1955 1.51215 -0.00015 0.02260 -0.02077 0.00297 1.51511 D1956 0.89931 -0.00026 0.01257 -0.02011 -0.00778 0.89153 D1957 1.52690 -0.00019 0.00187 -0.00968 -0.00903 1.51787 D1958 -0.37174 -0.00027 0.03254 -0.01877 0.01228 -0.35946 D1959 0.25585 -0.00019 0.02184 -0.00834 0.01103 0.26688 D1960 -1.09087 0.00007 0.02869 -0.01075 0.01808 -1.07279 D1961 -0.46328 0.00014 0.01799 -0.00032 0.01683 -0.44645 D1962 -0.70336 -0.00020 0.01927 -0.01623 0.00344 -0.69992 D1963 -0.07577 -0.00013 0.00857 -0.00580 0.00219 -0.07358 D1964 -1.47846 -0.00029 0.00169 -0.01202 -0.01045 -1.48892 D1965 -0.85087 -0.00022 -0.00901 -0.00159 -0.01171 -0.86258 D1966 -1.51876 0.00026 0.04087 -0.00385 0.03716 -1.48160 D1967 -1.87428 0.00022 0.01651 0.00406 0.02029 -1.85400 D1968 -0.96164 0.00017 0.02895 -0.00188 0.02660 -0.93503 D1969 0.23047 0.00045 0.03590 -0.00521 0.03054 0.26101 D1970 0.93791 -0.00005 0.01737 -0.00228 0.01437 0.95228 D1971 -0.22534 0.00006 0.02625 -0.01332 0.01326 -0.21208 D1972 -0.58086 0.00003 0.00189 -0.00541 -0.00361 -0.58447 D1973 0.33178 -0.00002 0.01433 -0.01135 0.00271 0.33449 D1974 1.52388 0.00026 0.02128 -0.01468 0.00665 1.53053 D1975 2.23133 -0.00024 0.00274 -0.01175 -0.00953 2.22181 D1976 -1.30241 0.00012 0.02394 -0.00381 0.02017 -1.28224 D1977 -1.65793 0.00008 -0.00042 0.00409 0.00329 -1.65463 D1978 -0.74528 0.00003 0.01202 -0.00184 0.00961 -0.73567 D1979 0.44682 0.00031 0.01897 -0.00517 0.01355 0.46037 D1980 1.15427 -0.00019 0.00043 -0.00225 -0.00262 1.15165 D1981 0.81423 -0.00004 -0.01375 0.00184 -0.01057 0.80366 D1982 0.45871 -0.00007 -0.03811 0.00975 -0.02744 0.43127 D1983 1.37136 -0.00012 -0.02567 0.00381 -0.02112 1.35023 D1984 2.56346 0.00015 -0.01872 0.00048 -0.01719 2.54628 D1985 -3.01228 -0.00035 -0.03725 0.00340 -0.03336 -3.04564 D1986 0.29869 0.00011 0.02042 -0.00620 0.01470 0.31339 D1987 -0.05683 0.00008 -0.00394 0.00170 -0.00217 -0.05900 D1988 0.85581 0.00003 0.00850 -0.00423 0.00415 0.85996 D1989 2.04792 0.00030 0.01544 -0.00756 0.00809 2.05600 D1990 2.75536 -0.00020 -0.00309 -0.00464 -0.00809 2.74728 D1991 -2.75939 0.00014 -0.04918 0.02425 -0.02640 -2.78578 D1992 -1.45652 -0.00026 -0.05869 0.01254 -0.03762 -1.49414 D1993 -3.13901 0.00006 -0.00856 0.00925 0.00015 -3.13886 D1994 1.67653 0.00063 0.02969 0.00784 0.03808 1.71461 D1995 -1.58648 -0.00081 -0.06893 0.00344 -0.06651 -1.65299 D1996 0.70164 0.00019 -0.00424 0.00123 -0.00218 0.69946 D1997 -3.09500 -0.00012 0.01483 -0.00466 0.01077 -3.08423 D1998 2.46108 -0.00008 0.02066 -0.00946 0.01217 2.47325 D1999 1.52222 -0.00008 -0.01842 0.00193 -0.01490 1.50732 D2000 1.60214 0.00008 0.00614 -0.00061 0.00690 1.60904 D2001 -0.07327 0.00018 0.00315 0.00464 0.00781 -0.06546 D2002 2.41327 -0.00014 0.02222 -0.00124 0.02077 2.43404 D2003 1.68617 -0.00010 0.02805 -0.00605 0.02217 1.70833 D2004 0.74731 -0.00009 -0.01103 0.00535 -0.00490 0.74240 D2005 0.82722 0.00007 0.01353 0.00281 0.01690 0.84412 D2006 -2.43737 -0.00001 -0.01954 0.00798 -0.01107 -2.44843 D2007 0.04918 -0.00032 -0.00047 0.00210 0.00188 0.05106 D2008 -0.67793 -0.00028 0.00536 -0.00271 0.00328 -0.67464 D2009 -1.61679 -0.00028 -0.03372 0.00868 -0.02378 -1.64057 D2010 -1.53687 -0.00012 -0.00916 0.00615 -0.00198 -1.53885 D2011 -1.69156 0.00018 -0.02121 0.00896 -0.01217 -1.70373 D2012 0.79499 -0.00013 -0.00215 0.00308 0.00078 0.79577 D2013 0.06788 -0.00009 0.00368 -0.00173 0.00218 0.07006 D2014 -0.87098 -0.00009 -0.03540 0.00967 -0.02489 -0.89587 D2015 -0.79106 0.00007 -0.01084 0.00713 -0.00309 -0.79415 D2016 -0.90388 0.00060 0.01628 0.01003 0.02518 -0.87870 D2017 1.58266 0.00028 0.03535 0.00414 0.03814 1.62080 D2018 0.85556 0.00032 0.04117 -0.00066 0.03954 0.89509 D2019 -0.08331 0.00033 0.00209 0.01073 0.01247 -0.07084 D2020 -0.00339 0.00049 0.02665 0.00820 0.03427 0.03088 D2021 -0.91270 0.00022 -0.01813 0.01238 -0.00571 -0.91841 D2022 1.57385 -0.00010 0.00094 0.00650 0.00724 1.58109 D2023 0.84674 -0.00006 0.00677 0.00169 0.00864 0.85538 D2024 -0.09212 -0.00005 -0.03231 0.01308 -0.01843 -0.11055 D2025 -0.01220 0.00011 -0.00775 0.01055 0.00338 -0.00883 D2026 -0.81471 0.00008 0.02266 -0.00199 0.02236 -0.79235 D2027 0.20249 0.00015 0.01496 -0.00055 0.01626 0.21874 D2028 3.01790 0.00020 0.01684 -0.00298 0.01540 3.03330 D2029 -2.47010 0.00016 -0.00112 0.00462 0.00472 -2.46539 D2030 -1.50839 0.00020 0.02739 -0.00306 0.02638 -1.48200 D2031 -1.58427 -0.00001 0.00381 -0.00095 0.00467 -1.57960 D2032 0.86447 -0.00003 0.00953 0.00278 0.01341 0.87788 D2033 2.51596 0.00019 0.02823 -0.00660 0.02453 2.54049 D2034 1.31672 0.00019 0.02801 -0.00341 0.02625 1.34296 D2035 -0.00094 -0.00002 0.00280 -0.00210 0.00078 -0.00016 D2036 1.01626 0.00005 -0.00491 -0.00066 -0.00532 1.01094 D2037 -2.45151 0.00010 -0.00302 -0.00310 -0.00618 -2.45769 D2038 -1.65633 0.00005 -0.02099 0.00451 -0.01687 -1.67319 D2039 -0.69461 0.00010 0.00752 -0.00318 0.00480 -0.68981 D2040 -0.77049 -0.00011 -0.01606 -0.00106 -0.01691 -0.78740 D2041 1.67824 -0.00014 -0.01034 0.00267 -0.00817 1.67007 D2042 -2.95345 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0.00189 0.67278 D2725 -0.91468 -0.00005 -0.00465 -0.00105 -0.00600 -0.92068 D2726 -1.62888 0.00007 -0.00426 -0.00074 -0.00483 -1.63371 D2727 -0.12383 0.00003 0.00701 -0.00402 0.00307 -0.12076 D2728 -0.83803 0.00015 0.00739 -0.00372 0.00424 -0.83380 D2729 -0.45542 0.00020 0.01563 -0.00535 0.01020 -0.44522 D2730 -1.16962 0.00032 0.01601 -0.00505 0.01137 -1.15825 D2731 1.74546 0.00013 -0.01117 0.00067 -0.01179 1.73367 D2732 1.03126 0.00024 -0.01079 0.00097 -0.01062 1.02064 D2733 -0.00479 0.00002 0.00235 0.00062 0.00310 -0.00169 D2734 0.75146 -0.00014 -0.01272 0.00110 -0.01109 0.74037 D2735 1.71278 -0.00003 0.01887 -0.00721 0.01196 1.72473 D2736 2.48528 -0.00013 0.00549 -0.00141 0.00414 2.48942 D2737 0.86668 -0.00002 0.01234 -0.00392 0.00857 0.87525 D2738 -0.80665 -0.00006 -0.00680 0.00234 -0.00401 -0.81066 D2739 -0.05041 -0.00023 -0.02186 0.00282 -0.01820 -0.06860 D2740 0.91091 -0.00011 0.00973 -0.00549 0.00485 0.91576 D2741 1.68341 -0.00021 -0.00366 0.00031 -0.00297 1.68044 D2742 0.06481 -0.00010 0.00320 -0.00220 0.00146 0.06627 D2743 -1.70268 0.00008 -0.01530 0.00598 -0.00952 -1.71220 D2744 -0.94644 -0.00009 -0.03037 0.00646 -0.02371 -0.97014 D2745 0.01488 0.00003 0.00122 -0.00185 -0.00066 0.01422 D2746 0.78738 -0.00007 -0.01216 0.00395 -0.00848 0.77890 D2747 -0.83122 0.00004 -0.00531 0.00144 -0.00405 -0.83527 D2748 -0.75093 0.00013 0.01868 -0.00228 0.01586 -0.73507 D2749 0.00532 -0.00004 0.00361 -0.00180 0.00168 0.00700 D2750 0.96664 0.00008 0.03520 -0.01012 0.02472 0.99136 D2751 1.73914 -0.00003 0.02182 -0.00432 0.01691 1.75604 D2752 0.12054 0.00009 0.02867 -0.00683 0.02134 0.14187 D2753 -2.47137 0.00008 -0.00228 0.00123 -0.00137 -2.47274 D2754 -1.71513 -0.00009 -0.01735 0.00171 -0.01555 -1.73068 D2755 -0.75381 0.00003 0.01424 -0.00660 0.00749 -0.74631 D2756 0.01869 -0.00007 0.00086 -0.00080 -0.00032 0.01837 D2757 -1.59991 0.00004 0.00771 -0.00331 0.00411 -1.59580 D2758 1.77593 0.00006 0.04747 -0.01116 0.03817 1.81410 D2759 0.82319 0.00011 0.00177 0.00466 0.00643 0.82963 D2760 -0.15697 0.00050 0.01881 0.00371 0.02240 -0.13457 D2761 0.14287 -0.00004 -0.00959 0.00530 -0.00489 0.13798 D2762 -0.83729 0.00035 0.00745 0.00434 0.01108 -0.82621 D2763 0.98691 -0.00020 -0.02696 0.00642 -0.02037 0.96654 D2764 0.00675 0.00019 -0.00992 0.00547 -0.00441 0.00235 D2765 -0.88666 -0.00018 0.00334 -0.00022 0.00286 -0.88380 D2766 -1.86682 0.00021 0.02038 -0.00117 0.01883 -1.84799 D2767 -1.90104 -0.00081 0.02411 -0.01440 0.00980 -1.89124 D2768 -2.88120 -0.00042 0.04115 -0.01535 0.02577 -2.85543 D2769 1.56408 0.00011 0.02329 -0.00886 0.01312 1.57720 D2770 0.04640 -0.00026 -0.00217 -0.00142 -0.00370 0.04270 D2771 0.99909 -0.00018 -0.01651 -0.00138 -0.01809 0.98100 D2772 -0.89283 0.00009 0.01181 -0.00258 0.00879 -0.88404 D2773 0.05986 0.00017 -0.00253 -0.00253 -0.00560 0.05426 D2774 0.75965 0.00005 -0.01620 0.00766 -0.00874 0.75091 D2775 -0.15632 -0.00017 -0.02253 0.01374 -0.00921 -0.16552 D2776 -0.89231 0.00010 -0.00863 0.00663 -0.00277 -0.89508 D2777 0.70939 -0.00003 -0.00917 0.00400 -0.00513 0.70426 D2778 -1.33577 0.00008 0.00512 0.00684 0.01142 -1.32435 D2779 1.30390 -0.00006 -0.03296 0.00823 -0.02596 1.27794 D2780 0.38794 -0.00028 -0.03930 0.01431 -0.02643 0.36151 D2781 -0.34805 -0.00002 -0.02540 0.00720 -0.01999 -0.36805 D2782 1.25365 -0.00014 -0.02593 0.00458 -0.02235 1.23130 D2783 -0.79151 -0.00003 -0.01164 0.00742 -0.00581 -0.79732 D2784 1.63992 -0.00007 -0.00878 0.00259 -0.00550 1.63442 D2785 0.72395 -0.00029 -0.01511 0.00867 -0.00597 0.71799 D2786 -0.01204 -0.00002 -0.00122 0.00156 0.00047 -0.01157 D2787 1.58967 -0.00015 -0.00175 -0.00106 -0.00189 1.58778 D2788 -0.45549 -0.00004 0.01254 0.00178 0.01466 -0.44084 D2789 -1.06131 -0.00039 0.00057 -0.00127 -0.00010 -1.06141 D2790 -1.97728 -0.00061 -0.00576 0.00481 -0.00057 -1.97785 D2791 -2.71327 -0.00035 0.00813 -0.00230 0.00587 -2.70740 D2792 -1.11157 -0.00047 0.00760 -0.00493 0.00351 -1.10806 D2793 3.12646 -0.00036 0.02189 -0.00209 0.02006 -3.13667 D2794 -0.38477 0.00003 -0.01203 0.00284 -0.00931 -0.39408 D2795 -1.30074 -0.00020 -0.01836 0.00892 -0.00978 -1.31052 D2796 -2.03673 0.00007 -0.00447 0.00181 -0.00334 -2.04007 D2797 -0.43503 -0.00006 -0.00500 -0.00082 -0.00570 -0.44073 D2798 -2.48019 0.00006 0.00929 0.00202 0.01085 -2.46934 D2799 -1.58696 -0.00002 0.00619 -0.00513 0.00113 -1.58582 D2800 -0.55993 0.00011 0.01047 -0.00863 0.00229 -0.55764 D2801 -1.54938 -0.00006 -0.00045 0.00074 0.00002 -1.54935 D2802 0.59251 -0.00013 -0.01358 -0.00312 -0.01621 0.57630 D2803 0.06912 -0.00003 0.00335 -0.00366 -0.00004 0.06908 D2804 -1.25900 0.00016 0.02565 -0.01043 0.01650 -1.24250 D2805 -0.23197 0.00029 0.02993 -0.01392 0.01766 -0.21431 D2806 -1.22142 0.00013 0.01901 -0.00456 0.01539 -1.20603 D2807 0.92047 0.00005 0.00588 -0.00842 -0.00084 0.91962 D2808 0.39707 0.00015 0.02281 -0.00895 0.01533 0.41240 D2809 -0.76212 0.00002 0.00531 -0.00336 0.00250 -0.75962 D2810 0.26491 0.00015 0.00960 -0.00686 0.00366 0.26857 D2811 -0.72454 -0.00002 -0.00133 0.00251 0.00139 -0.72315 D2812 1.41735 -0.00009 -0.01446 -0.00135 -0.01485 1.40250 D2813 0.89396 0.00001 0.00248 -0.00188 0.00133 0.89528 D2814 0.38132 0.00013 0.00954 -0.00338 0.00627 0.38759 D2815 1.40835 0.00026 0.01382 -0.00688 0.00742 1.41578 D2816 0.41890 0.00009 0.00290 0.00249 0.00515 0.42406 D2817 2.56079 0.00002 -0.01024 -0.00137 -0.01108 2.54971 D2818 2.03740 0.00012 0.00670 -0.00190 0.00509 2.04249 D2819 1.06931 0.00013 -0.00255 0.00179 -0.00113 1.06818 D2820 2.09634 0.00026 0.00174 -0.00171 0.00003 2.09637 D2821 1.10689 0.00010 -0.00919 0.00766 -0.00224 1.10465 D2822 -3.03441 0.00002 -0.02232 0.00380 -0.01847 -3.05288 D2823 2.72538 0.00012 -0.00538 0.00327 -0.00230 2.72308 D2824 -0.09558 -0.00023 0.00747 -0.00684 0.00109 -0.09449 D2825 0.89174 -0.00015 -0.00935 -0.00684 -0.01593 0.87581 D2826 -0.93409 -0.00007 0.02390 -0.00838 0.01516 -0.91893 D2827 0.05323 0.00001 0.00708 -0.00838 -0.00187 0.05137 D2828 -0.81680 -0.00027 -0.01171 -0.00157 -0.01340 -0.83019 D2829 0.17052 -0.00020 -0.02853 -0.00157 -0.03042 0.14010 D2830 1.92058 0.00008 -0.02725 0.01838 -0.00864 1.91194 D2831 2.90790 0.00016 -0.04408 0.01838 -0.02567 2.88223 D2832 0.94496 -0.00021 -0.00449 -0.00089 -0.00517 0.93978 D2833 1.93228 -0.00014 -0.02132 -0.00089 -0.02220 1.91008 D2834 -0.22979 0.00015 -0.00918 0.00678 -0.00202 -0.23180 D2835 -1.38315 0.00001 -0.00196 0.00405 0.00247 -1.38069 D2836 0.12016 0.00006 -0.00757 0.00422 -0.00310 0.11705 D2837 0.44740 -0.00009 -0.01623 0.00433 -0.01145 0.43595 D2838 -1.75410 0.00002 0.01334 0.00088 0.01551 -1.73858 D2839 0.92549 0.00013 0.00212 0.00057 0.00356 0.92905 D2840 0.46096 0.00013 -0.01131 0.00640 -0.00485 0.45611 D2841 -0.69241 -0.00001 -0.00409 0.00366 -0.00037 -0.69278 D2842 0.81090 0.00005 -0.00970 0.00384 -0.00594 0.80496 D2843 1.13814 -0.00011 -0.01837 0.00395 -0.01428 1.12386 D2844 -1.06335 0.00001 0.01120 0.00050 0.01268 -1.05068 D2845 1.61624 0.00011 -0.00001 0.00019 0.00073 1.61696 D2846 0.00192 0.00008 -0.00414 0.00039 -0.00373 -0.00181 D2847 2.90204 0.00008 -0.00354 0.00080 -0.00292 2.89912 D2848 2.24336 -0.00019 0.00876 -0.00014 0.00908 2.25245 D2849 0.90644 -0.00023 -0.04441 0.00711 -0.03914 0.86730 D2850 1.16771 0.00009 0.00148 0.00004 0.00165 1.16936 D2851 -1.17484 0.00009 -0.00663 0.00242 -0.00428 -1.17912 D2852 1.72528 0.00008 -0.00603 0.00283 -0.00347 1.72180 D2853 1.06660 -0.00019 0.00627 0.00189 0.00854 1.07513 D2854 -0.27033 -0.00022 -0.04690 0.00914 -0.03968 -0.31001 D2855 -0.00905 0.00010 -0.00100 0.00206 0.00110 -0.00795 D2856 -2.23831 0.00007 -0.01158 0.00339 -0.00864 -2.24695 D2857 0.66181 0.00006 -0.01098 0.00380 -0.00783 0.65398 D2858 0.00313 -0.00021 0.00133 0.00285 0.00417 0.00731 D2859 -1.33379 -0.00024 -0.05185 0.01010 -0.04405 -1.37784 D2860 -1.07252 0.00008 -0.00595 0.00303 -0.00326 -1.07578 D2861 -2.90979 0.00015 0.00300 -0.00185 0.00110 -2.90869 D2862 -0.00967 0.00014 0.00360 -0.00143 0.00191 -0.00776 D2863 -0.66835 -0.00013 0.01590 -0.00238 0.01392 -0.65443 D2864 -2.00527 -0.00017 -0.03727 0.00487 -0.03430 -2.03958 D2865 -1.74400 0.00015 0.00863 -0.00220 0.00648 -1.73752 D2866 -0.73280 0.00046 0.01298 0.00141 0.01533 -0.71747 D2867 2.16732 0.00045 0.01357 0.00182 0.01614 2.18346 D2868 1.50864 0.00018 0.02588 0.00088 0.02815 1.53679 D2869 0.17172 0.00015 -0.02730 0.00812 -0.02007 0.15164 D2870 0.43299 0.00047 0.01860 0.00105 0.02071 0.45370 D2871 1.79558 -0.00034 0.00435 -0.00060 0.00408 1.79966 D2872 0.31426 -0.00002 0.01429 -0.01131 0.00212 0.31639 D2873 -0.27150 -0.00024 0.01169 -0.01188 -0.00081 -0.27230 D2874 1.44367 0.00017 0.00293 -0.00277 -0.00018 1.44350 D2875 0.85791 -0.00005 0.00034 -0.00334 -0.00311 0.85481 D2876 -0.11300 0.00013 0.00862 -0.00462 0.00350 -0.10950 D2877 -0.69876 -0.00009 0.00602 -0.00519 0.00057 -0.69819 D2878 -0.43448 0.00028 0.01643 -0.00463 0.01113 -0.42334 D2879 -1.02024 0.00005 0.01384 -0.00520 0.00820 -1.01203 D2880 -0.92432 0.00028 -0.00492 -0.00259 -0.00827 -0.93259 D2881 -1.51008 0.00006 -0.00752 -0.00316 -0.01120 -1.52128 D2882 1.80695 0.00029 -0.01580 -0.00080 -0.01836 1.78859 D2883 1.22119 0.00007 -0.01840 -0.00137 -0.02129 1.19990 D2884 -1.46783 -0.00015 -0.03175 0.00266 -0.02781 -1.49564 D2885 0.06116 -0.00013 -0.00577 -0.00043 -0.00661 0.05456 D2886 0.82728 -0.00005 0.00248 0.00213 0.00482 0.83210 D2887 1.66078 -0.00017 0.01316 -0.00270 0.01018 1.67096 D2888 0.84716 -0.00049 -0.02788 0.00002 -0.02721 0.81995 D2889 2.45205 -0.00003 0.01003 -0.00562 0.00414 2.45619 D2890 -0.71062 0.00007 0.01072 -0.00198 0.00809 -0.70252 D2891 0.05550 0.00015 0.01897 0.00058 0.01953 0.07502 D2892 0.88900 0.00003 0.02964 -0.00424 0.02488 0.91388 D2893 0.07538 -0.00029 -0.01140 -0.00153 -0.01251 0.06287 D2894 1.68027 0.00017 0.02651 -0.00717 0.01884 1.69911 D2895 -1.68605 0.00009 -0.02252 0.00671 -0.01641 -1.70246 D2896 -0.91993 0.00017 -0.01427 0.00927 -0.00498 -0.92491 D2897 -0.08643 0.00005 -0.00360 0.00445 0.00037 -0.08606 D2898 -0.90005 -0.00026 -0.04463 0.00716 -0.03701 -0.93706 D2899 0.70484 0.00019 -0.00672 0.00152 -0.00567 0.69917 D2900 -0.82268 -0.00006 -0.01381 0.00169 -0.01280 -0.83547 D2901 -0.05656 0.00001 -0.00556 0.00425 -0.00137 -0.05793 D2902 0.77694 -0.00011 0.00511 -0.00058 0.00399 0.78093 D2903 -0.03668 -0.00042 -0.03592 0.00214 -0.03340 -0.07008 D2904 1.56821 0.00004 0.00199 -0.00350 -0.00205 1.56616 D2905 -2.44664 0.00013 -0.01534 0.00482 -0.01085 -2.45749 D2906 -1.68052 0.00021 -0.00709 0.00738 0.00058 -1.67995 D2907 -0.84702 0.00009 0.00359 0.00256 0.00593 -0.84109 D2908 -1.66064 -0.00023 -0.03745 0.00527 -0.03145 -1.69210 D2909 -0.05575 0.00023 0.00046 -0.00037 -0.00011 -0.05586 D2910 -0.26176 0.00038 -0.01262 0.00728 -0.00493 -0.26669 D2911 -1.45685 0.00018 -0.00046 0.00466 0.00472 -1.45213 D2912 0.84165 0.00037 0.00928 0.00463 0.01373 0.85537 D2913 0.43919 -0.00009 -0.01855 0.00340 -0.01499 0.42420 D2914 0.08167 0.00018 -0.00556 0.00544 -0.00019 0.08148 D2915 -1.79877 0.00021 0.01926 0.00058 0.02225 -1.77653 D2916 0.39168 0.00034 -0.01376 0.00716 -0.00672 0.38496 D2917 -0.80340 0.00014 -0.00160 0.00454 0.00293 -0.80047 D2918 1.49509 0.00033 0.00813 0.00451 0.01193 1.50703 D2919 1.09263 -0.00014 -0.01969 0.00328 -0.01678 1.07585 D2920 0.73512 0.00014 -0.00670 0.00533 -0.00198 0.73314 D2921 -1.14533 0.00017 0.01811 0.00046 0.02046 -1.12487 D2922 1.48440 0.00008 0.01337 0.00340 0.01640 1.50080 Item Value Threshold Converged? Maximum Force 0.004307 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.267124 0.001800 NO RMS Displacement 0.012907 0.001200 NO Predicted change in Energy=-2.614362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.256262 2.792588 -3.125114 2 34 0 -1.395206 2.941714 -3.696204 3 48 0 -1.636772 4.830462 -1.634434 4 48 0 -1.303314 0.428188 -2.572029 5 34 0 -4.434043 5.232618 -1.944973 6 34 0 -5.357627 0.423951 -2.774361 7 48 0 -4.384053 4.047932 0.519065 8 48 0 -4.878998 -0.080456 -0.038839 9 34 0 -1.633309 4.656452 1.108133 10 34 0 -1.988522 -0.019921 0.045062 11 48 0 -1.419643 2.049344 1.822851 12 34 0 -5.608408 2.007911 1.657234 13 48 0 -4.530594 1.073639 3.994002 14 34 0 -5.503901 -2.628822 0.791920 15 34 0 -1.792206 1.698251 4.473842 16 48 0 -1.368125 -2.583415 0.961923 17 48 0 -1.452059 -0.933493 4.839772 18 34 0 -1.736971 -3.262299 3.545734 19 34 0 -4.958662 -1.082890 5.454470 20 48 0 -4.507364 -2.561297 3.312749 21 48 0 -4.262825 -4.125271 -1.051900 22 34 0 -1.499550 -4.748676 -0.662715 23 48 0 -1.353393 -3.846747 -3.182811 24 34 0 -4.345832 -4.373228 -3.714092 25 48 0 -4.195471 -1.741556 -3.910572 26 34 0 -1.398584 -1.485812 -4.513356 27 48 0 1.443363 3.150432 -3.412754 28 34 0 4.254203 3.147204 -3.832876 29 48 0 4.109855 4.687587 -1.668052 30 48 0 4.518673 0.640885 -2.756137 31 34 0 1.319773 5.444728 -1.797090 32 34 0 1.572221 0.442153 -2.632481 33 48 0 1.514148 4.513577 0.757151 34 48 0 2.023554 0.034207 0.017787 35 34 0 4.483763 4.887624 0.980084 36 34 0 4.951604 0.084808 0.022625 37 48 0 4.826626 2.318073 1.792032 38 34 0 1.450808 2.000829 1.785687 39 48 0 1.877985 1.294196 4.398769 40 34 0 1.518523 -2.476833 0.938800 41 34 0 4.629663 1.826232 4.528864 42 48 0 4.901078 -2.584655 0.930058 43 48 0 4.638692 -0.783969 4.645667 44 34 0 4.708006 -3.205694 3.635199 45 34 0 1.434267 -1.048002 5.612267 46 48 0 1.922735 -2.783388 3.632256 47 48 0 1.889094 -4.401292 -0.938445 48 34 0 4.669314 -4.725969 -0.728441 49 48 0 4.468214 -3.625803 -3.113816 50 34 0 1.568107 -4.398792 -3.617031 51 48 0 1.785543 -1.755337 -4.249322 52 34 0 4.569248 -1.414382 -4.623749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0056552 0.0048048 0.0047817 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8997.1602776956 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31624 LenP2D= 65579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.91727954 A.U. after 12 cycles Convg = 0.3804D-08 -V/T = 2.3049 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31624 LenP2D= 65579. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.005009782 -0.004702802 0.004164510 2 34 0.001873682 0.000045971 -0.003959055 3 48 -0.001371149 -0.002336776 0.002816793 4 48 -0.001005547 -0.001192686 0.002049271 5 34 -0.004090174 0.005302944 0.001095028 6 34 -0.003202687 0.002127633 -0.002522619 7 48 0.002113557 -0.005111904 0.003705930 8 48 0.000647615 -0.001473403 0.000714228 9 34 0.000424623 -0.001516814 0.000559914 10 34 0.000191829 0.000198577 -0.003107961 11 48 -0.001991401 0.001718816 0.001601412 12 34 -0.000314876 0.003116125 -0.002182839 13 48 0.001658300 -0.000672065 0.001968464 14 34 -0.000687644 0.000692120 -0.002549525 15 34 0.001535919 0.000661013 -0.000537150 16 48 0.000406638 -0.000930900 0.002043124 17 48 0.000809122 0.002136342 -0.002948327 18 34 0.000842725 0.001589945 -0.000151788 19 34 -0.001307479 -0.001677201 0.003614189 20 48 -0.000639749 0.001963023 0.003135605 21 48 -0.001209462 0.002786044 0.002671248 22 34 -0.000120334 0.002779057 0.000082411 23 48 -0.005479314 -0.000929425 -0.003350281 24 34 0.001808068 0.000687027 0.003746662 25 48 0.000358698 -0.004249934 0.001811271 26 34 -0.000116815 -0.001673276 0.000708518 27 48 0.001475751 -0.001486502 0.001337015 28 34 0.001841273 -0.001363033 -0.000066420 29 48 0.000811987 0.001770478 0.001404373 30 48 -0.002676096 -0.001572083 0.001017825 31 34 -0.000718217 0.001174579 -0.003131591 32 34 0.006152446 0.006080880 -0.001375571 33 48 0.002654347 -0.005421741 0.002860747 34 48 -0.001317915 0.000162090 0.004515374 35 34 -0.002747831 0.001449580 -0.005602100 36 34 0.001383732 0.000403471 -0.000675627 37 48 -0.000520067 -0.000656927 -0.004480041 38 34 0.000166467 0.003239669 0.000212555 39 48 0.000778723 -0.003664367 -0.001071622 40 34 0.003329807 0.001901819 0.000092883 41 34 0.000814842 -0.000959127 0.000318165 42 48 0.001876418 0.000076875 -0.003736368 43 48 -0.001084644 0.001365243 0.000693318 44 34 -0.000598640 -0.001635042 0.000228466 45 34 0.000998903 0.001253129 -0.001273575 46 48 -0.002686759 -0.001355669 -0.000674870 47 48 -0.002039528 0.001878427 -0.004001323 48 34 0.000153204 0.003326078 0.001990149 49 48 0.000114213 -0.007129235 0.000227680 50 34 -0.000828320 -0.000502829 0.000052150 51 48 -0.001566777 -0.002372105 -0.002944222 52 34 -0.001911245 0.004698890 -0.001096403 ------------------------------------------------------------------- Cartesian Forces: Max 0.007129235 RMS 0.002400502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003039013 RMS 0.000226032 Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 41 DE= -5.81D-03 DEPred=-2.61D-03 R= 2.22D+00 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 5.0454D+00 3.5515D+00 Trust test= 2.22D+00 RLast= 1.18D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00481 0.00737 0.00925 0.01040 0.01136 Eigenvalues --- 0.01245 0.01324 0.01347 0.01377 0.01516 Eigenvalues --- 0.01599 0.01666 0.01746 0.01791 0.01893 Eigenvalues --- 0.01932 0.01985 0.02035 0.02052 0.02084 Eigenvalues --- 0.02121 0.02129 0.02185 0.02214 0.02250 Eigenvalues --- 0.02311 0.02341 0.02412 0.02433 0.02493 Eigenvalues --- 0.02540 0.02555 0.02674 0.02728 0.02768 Eigenvalues --- 0.02851 0.02954 0.03048 0.03061 0.03139 Eigenvalues --- 0.03178 0.03299 0.03315 0.03367 0.03451 Eigenvalues --- 0.03470 0.03528 0.03596 0.03629 0.03661 Eigenvalues --- 0.03798 0.03835 0.03890 0.03971 0.04246 Eigenvalues --- 0.04319 0.04377 0.04484 0.04565 0.04665 Eigenvalues --- 0.04704 0.04861 0.04969 0.05004 0.05242 Eigenvalues --- 0.05424 0.05658 0.05751 0.05825 0.06022 Eigenvalues --- 0.06234 0.06271 0.06373 0.06475 0.06720 Eigenvalues --- 0.06888 0.07477 0.07906 0.08981 0.10214 Eigenvalues --- 0.11979 0.12314 0.12648 0.12661 0.13254 Eigenvalues --- 0.13521 0.13831 0.13985 0.14373 0.14530 Eigenvalues --- 0.14794 0.15489 0.15907 0.16044 0.16592 Eigenvalues --- 0.16982 0.17106 0.17578 0.17715 0.17882 Eigenvalues --- 0.18258 0.18397 0.18784 0.19065 0.19366 Eigenvalues --- 0.19575 0.19934 0.20166 0.20409 0.20693 Eigenvalues --- 0.21028 0.21447 0.21610 0.21774 0.22031 Eigenvalues --- 0.22349 0.22571 0.22661 0.22978 0.23360 Eigenvalues --- 0.23909 0.24063 0.24374 0.24460 0.24916 Eigenvalues --- 0.25339 0.25669 0.25899 0.26140 0.26549 Eigenvalues --- 0.27026 0.27555 0.27606 0.27952 0.27983 Eigenvalues --- 0.28404 0.28532 0.28901 0.29041 0.29130 Eigenvalues --- 0.29330 0.29474 0.29999 0.31148 0.31237 Eigenvalues --- 0.31426 0.32236 0.34950 0.36138 0.51236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.59558742D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51505 0.37619 -3.12689 1.87452 0.36113 Iteration 1 RMS(Cart)= 0.00810898 RMS(Int)= 0.00206033 Iteration 2 RMS(Cart)= 0.00018073 RMS(Int)= 0.00170013 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00170006 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00170006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.52047 -0.00162 -0.01582 -0.00904 -0.02636 5.49410 R2 6.87528 -0.00063 0.08320 0.01113 0.09452 6.96980 R3 7.22464 -0.00041 0.04276 0.00708 0.04719 7.27183 R4 5.13299 -0.00304 -0.05757 0.01806 -0.03730 5.09570 R5 4.98059 0.00199 0.02052 0.01187 0.03222 5.01281 R6 7.28765 -0.00034 0.04067 0.03486 0.07642 7.36407 R7 8.05460 0.00073 0.01192 0.01585 0.03109 8.08569 R8 8.69666 0.00045 -0.01083 -0.00535 -0.01465 8.68201 R9 5.30358 -0.00064 -0.00397 0.00558 0.00275 5.30633 R10 5.20620 0.00064 0.01677 0.00496 0.01860 5.22480 R11 5.40520 0.00003 0.13398 0.03429 0.16510 5.57031 R12 8.52899 0.00030 0.00976 0.00668 0.01965 8.54864 R13 6.76022 -0.00059 0.06476 0.00763 0.06887 6.82909 R14 5.19313 -0.00011 0.00256 0.00197 0.00125 5.19438 R15 8.39485 0.00064 0.02521 0.01714 0.04637 8.44122 R16 7.43317 -0.00092 0.02185 0.00696 0.02796 7.46113 R17 5.71464 -0.00142 -0.02151 -0.01053 -0.02847 5.68617 R18 7.49923 -0.00083 -0.00229 -0.01797 -0.02056 7.47867 R19 8.33652 -0.00017 0.01507 0.00331 0.01816 8.35467 R20 5.18194 0.00050 0.01374 0.00501 0.01920 5.20114 R21 8.85486 0.00021 0.00802 0.00510 0.01439 8.86925 R22 8.77508 0.00063 0.02143 0.01247 0.03696 8.81204 R23 8.16104 0.00111 0.03249 0.02232 0.05856 8.21960 R24 7.28564 -0.00085 -0.02174 -0.01806 -0.03781 7.24783 R25 5.15491 0.00053 0.00290 0.01109 0.00870 5.16361 R26 7.47856 -0.00017 0.04605 0.00968 0.05287 7.53143 R27 5.43524 -0.00096 -0.00594 -0.00636 -0.01198 5.42326 R28 8.00192 -0.00032 0.02160 0.00612 0.02843 8.03035 R29 7.81948 -0.00039 0.00732 -0.02382 -0.01803 7.80145 R30 5.16745 -0.00197 -0.03281 0.01060 -0.02161 5.14584 R31 5.33378 0.00055 0.00585 0.01109 0.01659 5.35037 R32 5.11659 -0.00049 0.00242 0.00109 0.00230 5.11889 R33 7.92780 0.00052 0.02128 0.02520 0.04830 7.97610 R34 5.43896 -0.00056 0.00868 0.00112 0.00901 5.44797 R35 7.19138 -0.00048 0.02210 -0.00883 0.00994 7.20132 R36 4.98406 0.00184 0.01150 0.01435 0.02693 5.01099 R37 8.64807 0.00060 -0.01231 -0.00429 -0.01491 8.63316 R38 5.46571 -0.00105 -0.01282 -0.00730 -0.02005 5.44566 R39 8.44458 0.00000 0.01419 0.00366 0.01911 8.46368 R40 5.26755 0.00037 0.00231 0.00850 0.01036 5.27791 R41 7.95418 0.00015 0.01355 0.01907 0.03656 7.99074 R42 5.20098 0.00127 0.01077 0.00853 0.01809 5.21907 R43 8.36459 0.00008 0.01289 0.00484 0.01701 8.38159 R44 7.91112 0.00050 0.01077 0.01977 0.03423 7.94536 R45 7.96526 0.00052 0.01527 0.02148 0.04227 8.00752 R46 8.06556 0.00024 0.02465 0.02552 0.05529 8.12086 R47 5.12443 0.00097 0.00715 0.01536 0.01892 5.14335 R48 5.26621 0.00034 0.01206 0.00682 0.01912 5.28533 R49 5.27671 0.00044 0.01500 0.00839 0.02327 5.29998 R50 7.40230 -0.00084 -0.02229 -0.02231 -0.04438 7.35792 R51 5.10220 0.00092 0.00736 0.00753 0.01303 5.11523 R52 8.90506 0.00048 0.00874 0.00832 0.01893 8.92400 R53 8.01747 0.00066 0.01655 0.00924 0.02743 8.04489 R54 7.51515 -0.00024 0.02389 -0.00858 0.01081 7.52596 R55 8.27489 -0.00054 0.00688 -0.00797 -0.00274 8.27216 R56 5.42560 -0.00066 0.00731 -0.00915 -0.00394 5.42166 R57 8.03522 -0.00112 -0.00397 -0.02994 -0.03247 8.00275 R58 5.17351 -0.00026 0.00298 0.00067 0.00237 5.17589 R59 5.38461 -0.00079 -0.01580 -0.01255 -0.02691 5.35770 R60 7.12637 -0.00108 -0.02210 -0.04078 -0.06039 7.06598 R61 4.98788 -0.00055 -0.02590 0.02238 -0.00855 4.97933 R62 6.98877 0.00024 0.03633 0.04088 0.08320 7.07197 R63 5.12399 0.00064 0.00727 0.00815 0.01282 5.13681 R64 5.06337 0.00050 0.01281 0.00275 0.01370 5.07707 R65 5.06210 0.00043 0.00839 0.00799 0.01428 5.07637 R66 7.96537 0.00065 0.01828 0.01253 0.03239 7.99776 R67 5.09631 0.00115 0.02472 0.00331 0.02428 5.12059 R68 7.41141 -0.00084 -0.01816 -0.02368 -0.04575 7.36566 R69 7.27289 -0.00067 -0.02621 -0.02374 -0.05022 7.22267 R70 5.12150 0.00074 0.01396 0.00813 0.01613 5.13763 R71 8.18822 0.00117 0.03245 0.02314 0.05938 8.24760 R72 8.29046 -0.00035 0.00764 -0.00796 -0.00100 8.28946 R73 5.45887 -0.00062 -0.00289 -0.01214 -0.01683 5.44204 R74 8.01753 -0.00104 -0.00739 -0.03107 -0.03868 7.97885 R75 7.91106 -0.00055 -0.00825 -0.03527 -0.04441 7.86666 R76 5.06328 0.00019 0.00673 0.00531 0.00731 5.07060 R77 7.15017 -0.00104 -0.01435 -0.03673 -0.05115 7.09902 R78 7.61686 -0.00018 0.00758 -0.00636 0.00199 7.61884 R79 5.65048 -0.00070 -0.01196 0.00036 -0.00906 5.64142 R80 7.62229 -0.00017 0.00683 -0.00650 0.00071 7.62299 R81 5.41820 -0.00094 -0.01215 -0.00137 -0.01490 5.40330 R82 4.99128 -0.00077 -0.03407 0.01654 -0.02212 4.96916 R83 8.77370 0.00024 -0.01741 -0.01026 -0.02758 8.74612 R84 5.40336 -0.00053 -0.01733 -0.00710 -0.02350 5.37986 R85 6.83526 -0.00057 -0.01396 -0.02060 -0.03383 6.80143 R86 5.05502 -0.00061 -0.02885 0.02470 -0.01765 5.03737 R87 7.03492 0.00087 0.05366 0.06055 0.12879 7.16371 R88 5.06564 0.00148 0.02872 0.01448 0.03716 5.10280 R89 6.82368 -0.00053 -0.01968 -0.01495 -0.03218 6.79151 R90 5.12196 0.00103 0.02212 0.01263 0.02818 5.15015 R91 7.52539 -0.00026 0.00472 -0.01069 -0.00444 7.52094 R92 5.67814 -0.00063 -0.01236 0.00027 -0.00844 5.66969 R93 7.40723 -0.00019 0.01998 -0.00196 0.02008 7.42731 R94 4.99507 0.00004 -0.02070 0.02149 -0.01297 4.98210 R95 5.42826 -0.00070 -0.01018 -0.00919 -0.01673 5.41153 R96 5.37073 -0.00051 -0.00286 0.00804 0.00620 5.37692 R97 6.68574 -0.00041 0.03479 0.00174 0.03820 6.72394 R98 7.60283 -0.00019 -0.00045 -0.00240 -0.00299 7.59984 R99 5.30789 -0.00032 0.01843 -0.00637 0.00833 5.31622 R100 5.33164 0.00089 0.02335 0.00792 0.02617 5.35781 R101 8.29142 -0.00029 0.00923 -0.01422 0.00305 8.29447 R102 8.82648 0.00047 0.01852 0.00650 0.02899 8.85547 R103 9.42659 0.00069 0.00686 -0.00444 0.00715 9.43374 R104 5.02826 -0.00051 0.00221 -0.00104 -0.00329 5.02498 R105 5.17900 0.00086 0.01288 0.00465 0.01546 5.19446 R106 7.95637 0.00007 0.01850 -0.00407 0.01458 7.97095 R107 5.46862 -0.00007 0.09410 0.02971 0.10234 5.57096 R108 6.72105 -0.00065 0.03184 0.00090 0.03338 6.75443 R109 5.06801 -0.00092 -0.02141 0.00873 -0.01288 5.05513 R110 8.03979 -0.00038 -0.00865 -0.01469 -0.02460 8.01518 R111 5.58553 -0.00016 0.04291 0.00792 0.04939 5.63492 R112 7.14315 -0.00029 0.02599 0.00429 0.02885 7.17199 R113 5.41734 0.00031 0.00427 0.00502 0.00817 5.42552 R114 9.17902 -0.00028 0.01113 0.00088 0.02022 9.19924 R115 9.28438 -0.00002 0.01227 -0.00740 0.00947 9.29385 R116 8.09172 -0.00021 0.00589 -0.00129 0.00564 8.09735 R117 7.42580 0.00023 0.03213 0.01944 0.05077 7.47657 R118 5.24877 0.00108 0.00157 0.00953 0.01025 5.25902 R119 5.15066 -0.00030 0.02187 -0.00348 0.01134 5.16200 R120 5.13854 -0.00014 0.00174 -0.01269 -0.01800 5.12054 R121 5.17131 0.00030 0.03097 0.01072 0.03654 5.20785 R122 8.63315 0.00057 0.02355 0.01160 0.03905 8.67220 R123 5.67177 -0.00300 -0.01407 -0.00670 -0.02145 5.65031 R124 7.76025 -0.00087 0.00453 -0.00375 -0.00038 7.75987 R125 5.13220 0.00111 0.02625 0.01002 0.03126 5.16346 R126 9.21097 0.00026 0.01602 0.01352 0.03212 9.24309 R127 5.53405 -0.00094 -0.00578 -0.01025 -0.01568 5.51836 R128 7.61098 -0.00114 -0.01330 -0.03952 -0.05489 7.55609 R129 5.11313 0.00010 0.01289 -0.00423 0.00669 5.11982 R130 8.61884 0.00002 0.00866 -0.00094 0.01069 8.62954 R131 5.14361 0.00022 0.01181 -0.00819 0.00226 5.14587 R132 7.55201 -0.00068 -0.01169 -0.03929 -0.05296 7.49905 R133 8.66257 -0.00005 0.01375 -0.00338 0.01235 8.67492 R134 8.57822 0.00069 0.02703 0.01036 0.04006 8.61827 R135 8.75564 0.00064 0.02548 0.01285 0.04136 8.79700 R136 5.13345 -0.00089 -0.00960 0.00076 -0.00990 5.12355 R137 5.38949 -0.00039 0.01173 -0.00604 0.00169 5.39118 R138 5.32890 -0.00006 0.02257 -0.00502 0.01360 5.34250 R139 7.68491 -0.00085 -0.00927 -0.02767 -0.03982 7.64509 R140 5.26788 -0.00030 0.00107 0.00601 0.00358 5.27146 R141 9.40797 0.00001 0.00739 -0.01218 0.00052 9.40849 R142 7.97304 0.00004 0.00496 -0.00963 -0.00272 7.97032 R143 5.17868 -0.00083 0.00217 0.00197 0.00108 5.17977 R144 5.30193 -0.00077 -0.01133 0.00541 -0.00553 5.29639 R145 6.54654 0.00025 0.03246 0.01581 0.04728 6.59382 R146 5.05492 0.00082 0.01957 0.00749 0.02394 5.07886 R147 7.84094 0.00067 0.02458 0.01107 0.03823 7.87917 R148 5.17939 -0.00094 0.00411 -0.00170 0.00046 5.17985 R149 5.12841 0.00109 0.02524 0.00631 0.02906 5.15747 R150 4.93753 0.00069 0.01701 0.00424 0.01806 4.95559 R151 7.81832 -0.00011 0.00393 0.00079 0.00796 7.82629 R152 5.25764 -0.00071 -0.00574 0.00000 -0.00777 5.24987 R153 7.60879 -0.00038 -0.00281 -0.02153 -0.02635 7.58245 R154 7.52660 0.00009 0.01183 -0.00769 0.00340 7.53000 R155 5.13698 0.00023 0.00463 0.01059 0.01431 5.15129 R156 7.93331 0.00084 0.01949 0.00358 0.02435 7.95766 R157 4.96052 0.00014 0.00657 0.00201 0.00610 4.96662 R158 6.65471 -0.00007 0.01723 0.00227 0.01778 6.67249 R159 5.32356 -0.00022 -0.00572 0.00587 -0.00110 5.32245 R160 5.06031 0.00106 0.01226 0.01042 0.02024 5.08055 R161 9.16275 0.00029 0.02143 0.00589 0.03061 9.19336 R162 5.30442 0.00055 0.01925 0.00330 0.02312 5.32754 R163 6.54224 0.00082 0.05586 0.01406 0.07086 6.61311 R164 5.09801 0.00092 0.01105 0.01288 0.02093 5.11894 R165 8.01157 0.00062 0.02879 0.01697 0.04999 8.06156 R166 4.97857 0.00196 0.03336 0.00945 0.04160 5.02017 R167 6.54204 -0.00048 0.03789 0.01470 0.05415 6.59619 R168 5.06379 -0.00208 -0.03162 -0.00756 -0.03918 5.02461 R169 5.15273 0.00060 0.01379 0.00689 0.01775 5.17048 R170 5.34678 -0.00039 -0.00372 0.00020 -0.00539 5.34138 A1 1.67416 -0.00001 0.01465 -0.00530 0.00955 1.68371 A2 2.07277 0.00013 -0.00447 -0.00229 -0.00656 2.06620 A3 1.77273 -0.00001 -0.00753 -0.00278 -0.01034 1.76239 A4 1.89552 0.00011 -0.00450 -0.00092 -0.00518 1.89034 A5 1.57479 0.00003 -0.00710 -0.00444 -0.01146 1.56333 A6 0.88401 -0.00014 0.02006 -0.00650 0.01337 0.89738 A7 2.41845 0.00020 -0.00839 -0.00127 -0.00906 2.40939 A8 1.75796 0.00010 -0.00442 -0.00077 -0.00468 1.75328 A9 2.22973 0.00002 -0.01462 -0.00280 -0.01657 2.21316 A10 2.14510 -0.00011 0.00309 -0.00778 -0.00516 2.13994 A11 1.31575 -0.00003 -0.00312 -0.00203 -0.00478 1.31097 A12 1.66112 -0.00002 -0.00629 -0.00363 -0.01033 1.65080 A13 2.37768 -0.00019 -0.01750 0.00345 -0.01404 2.36364 A14 1.85600 -0.00030 -0.01582 -0.00193 -0.01809 1.83791 A15 2.85802 -0.00034 -0.01317 0.00111 -0.01127 2.84675 A16 1.72434 0.00011 0.00057 0.00163 0.00274 1.72707 A17 2.07422 -0.00002 0.00137 0.00221 0.00385 2.07808 A18 1.95448 0.00007 -0.01345 0.00323 -0.00883 1.94566 A19 1.57419 -0.00004 -0.00389 -0.00048 -0.00475 1.56944 A20 1.71057 -0.00009 0.00813 0.00184 0.00965 1.72022 A21 2.49088 -0.00001 0.00745 -0.00005 0.00802 2.49890 A22 2.45572 -0.00005 0.00153 -0.00105 -0.00009 2.45563 A23 1.94027 -0.00014 -0.01801 0.00031 -0.01685 1.92342 A24 2.33289 0.00009 -0.00838 -0.00021 -0.00464 2.32825 A25 1.71753 0.00001 0.00044 -0.00056 -0.00119 1.71634 A26 1.58383 0.00020 0.02163 0.00327 0.02503 1.60886 A27 1.89721 0.00022 0.02001 0.00370 0.02303 1.92024 A28 1.53922 -0.00009 -0.00298 0.00065 -0.00310 1.53612 A29 1.71678 0.00004 -0.00624 -0.00054 -0.00650 1.71028 A30 1.68577 0.00005 0.00366 -0.00027 0.00508 1.69086 A31 1.55944 0.00003 0.00266 -0.00038 0.00253 1.56198 A32 2.46560 -0.00011 -0.00012 -0.00147 -0.00217 2.46343 A33 2.54567 -0.00011 -0.00081 -0.00531 -0.00561 2.54006 A34 1.80237 -0.00017 -0.00288 -0.00682 -0.00997 1.79239 A35 2.00773 0.00003 0.00037 -0.00625 -0.00603 2.00170 A36 1.63615 -0.00007 0.00599 -0.00447 0.00141 1.63756 A37 0.91789 -0.00011 0.00220 -0.00607 -0.00427 0.91362 A38 1.61700 -0.00001 0.00032 -0.00256 -0.00222 1.61478 A39 1.69234 0.00000 0.00221 -0.00057 0.00282 1.69515 A40 1.61694 -0.00002 -0.00290 0.00078 -0.00157 1.61537 A41 1.47319 0.00000 0.00355 0.00168 0.00546 1.47864 A42 2.09487 0.00012 -0.00227 0.00134 -0.00075 2.09413 A43 2.19293 0.00009 -0.00834 -0.00296 -0.01137 2.18157 A44 1.87969 0.00005 0.00140 0.00193 0.00356 1.88325 A45 1.65081 -0.00023 0.01037 0.00197 0.01258 1.66339 A46 2.44366 -0.00004 0.00849 0.00215 0.01051 2.45416 A47 2.42321 -0.00010 0.00525 0.00069 0.00596 2.42917 A48 2.57603 -0.00010 -0.00171 -0.00231 -0.00408 2.57195 A49 1.88859 -0.00011 -0.01110 -0.00068 -0.01089 1.87770 A50 2.12962 -0.00010 -0.00457 0.00143 -0.00162 2.12800 A51 1.63708 -0.00008 0.00085 0.00203 0.00327 1.64036 A52 2.69468 -0.00008 -0.00208 0.00177 0.00086 2.69554 A53 2.57740 0.00001 -0.00206 -0.00335 -0.00671 2.57069 A54 1.92491 -0.00003 -0.01204 -0.00517 -0.01743 1.90749 A55 1.92686 -0.00005 -0.00069 -0.00268 -0.00204 1.92482 A56 1.59114 0.00023 0.01771 0.00577 0.02345 1.61459 A57 1.93977 0.00010 0.01388 0.00484 0.01858 1.95835 A58 1.91871 0.00017 0.01235 0.00183 0.01272 1.93143 A59 1.50404 0.00009 0.00518 0.00170 0.00743 1.51147 A60 1.51343 0.00009 0.00358 0.00206 0.00606 1.51949 A61 2.06402 0.00006 0.00164 0.00149 0.00338 2.06739 A62 2.17200 0.00011 0.00643 0.00134 0.00743 2.17943 A63 2.54926 -0.00015 0.00195 -0.00122 0.00051 2.54977 A64 1.64436 0.00002 -0.00300 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D1866 0.90263 -0.00011 -0.00290 -0.00256 -0.00542 0.89721 D1867 -0.40504 -0.00038 -0.01151 -0.00470 -0.01549 -0.42054 D1868 1.68927 0.00010 0.00012 0.00133 0.00031 1.68958 D1869 -1.67900 -0.00012 -0.01527 -0.00472 -0.01802 -1.69703 D1870 -0.80118 -0.00020 -0.00714 -0.00423 -0.01011 -0.81129 D1871 -2.10885 -0.00047 -0.01575 -0.00636 -0.02019 -2.12904 D1872 -0.01454 0.00001 -0.00412 -0.00034 -0.00439 -0.01893 D1873 0.98479 -0.00008 -0.01151 -0.00899 -0.02068 0.96412 D1874 0.35700 -0.00063 -0.03284 -0.02141 -0.05510 0.30190 D1875 -0.01199 -0.00019 -0.01052 -0.00801 -0.01800 -0.02999 D1876 -1.85009 0.00018 0.01085 -0.00072 0.01446 -1.83563 D1877 1.54745 -0.00017 -0.02190 -0.01580 -0.03628 1.51117 D1878 0.91966 -0.00072 -0.04322 -0.02822 -0.07070 0.84896 D1879 0.55067 -0.00028 -0.02091 -0.01483 -0.03360 0.51707 D1880 -1.28743 0.00009 0.00046 -0.00754 -0.00114 -1.28857 D1881 0.47339 -0.00007 -0.01461 -0.01127 -0.02630 0.44709 D1882 -0.15441 -0.00062 -0.03594 -0.02369 -0.06072 -0.21513 D1883 -0.52340 -0.00019 -0.01362 -0.01030 -0.02362 -0.54702 D1884 -2.36149 0.00019 0.00775 -0.00301 0.00884 -2.35266 D1885 -0.99168 0.00017 0.00392 0.00122 0.00442 -0.98726 D1886 -1.61947 -0.00038 -0.01741 -0.01120 -0.03001 -1.64948 D1887 -1.98846 0.00006 0.00491 0.00219 0.00709 -1.98137 D1888 2.45663 0.00043 0.02628 0.00948 0.03955 2.49618 D1889 -0.70320 0.00009 -0.00632 -0.00390 -0.01081 -0.71401 D1890 -1.33099 -0.00046 -0.02764 -0.01632 -0.04524 -1.37623 D1891 -1.69998 -0.00003 -0.00533 -0.00293 -0.00814 -1.70812 D1892 2.74511 0.00035 0.01604 0.00436 0.02432 2.76942 D1893 1.47002 -0.00024 -0.00791 -0.00662 -0.01347 1.45655 D1894 0.04695 -0.00005 -0.00163 -0.00199 -0.00379 0.04316 D1895 0.60707 -0.00007 -0.00341 -0.00583 -0.00936 0.59771 D1896 -0.18749 -0.00011 -0.00029 -0.00205 -0.00308 -0.19057 D1897 0.97621 -0.00011 -0.00183 -0.00188 -0.00405 0.97216 D1898 -1.67128 -0.00007 0.00265 -0.00416 -0.00175 -1.67304 D1899 -1.41382 0.00008 0.00197 0.00010 0.00152 -1.41230 D1900 -1.54221 0.00009 0.00001 -0.00139 -0.00187 -1.54408 D1901 -0.98210 0.00007 -0.00176 -0.00523 -0.00743 -0.98953 D1902 -1.77666 0.00003 0.00136 -0.00145 -0.00116 -1.77782 D1903 -0.61296 0.00003 -0.00018 -0.00128 -0.00213 -0.61508 D1904 3.02273 0.00008 0.00429 -0.00356 0.00017 3.02290 D1905 -3.00299 0.00022 0.00362 0.00069 0.00344 -2.99954 D1906 -1.73208 -0.00010 0.00033 -0.00237 -0.00106 -1.73314 D1907 -1.17197 -0.00012 -0.00144 -0.00621 -0.00663 -1.17860 D1908 -1.96653 -0.00016 0.00168 -0.00243 -0.00035 -1.96688 D1909 -0.80283 -0.00016 0.00014 -0.00227 -0.00132 -0.80415 D1910 2.83286 -0.00011 0.00461 -0.00454 0.00098 2.83384 D1911 3.09033 0.00003 0.00394 -0.00029 0.00425 3.09458 D1912 -0.38264 0.00011 0.00747 0.00559 0.01279 -0.36985 D1913 0.17748 0.00009 0.00569 0.00175 0.00723 0.18470 D1914 -0.61708 0.00004 0.00881 0.00553 0.01350 -0.60358 D1915 0.54662 0.00004 0.00727 0.00570 0.01253 0.55915 D1916 -2.10088 0.00009 0.01175 0.00342 0.01483 -2.08605 D1917 -1.84341 0.00023 0.01107 0.00768 0.01810 -1.82531 D1918 0.60423 -0.00009 -0.00472 -0.00153 -0.00569 0.59853 D1919 1.16434 -0.00011 -0.00649 -0.00537 -0.01126 1.15308 D1920 0.36978 -0.00015 -0.00337 -0.00159 -0.00499 0.36479 D1921 1.53348 -0.00015 -0.00491 -0.00143 -0.00595 1.52753 D1922 -1.11401 -0.00011 -0.00044 -0.00370 -0.00366 -1.11767 D1923 -0.85655 0.00004 -0.00111 0.00055 -0.00038 -0.85693 D1924 -0.99141 0.00007 0.00243 0.00226 0.00490 -0.98651 D1925 0.05300 0.00010 0.00828 0.01056 0.01910 0.07209 D1926 -0.56541 0.00014 0.00460 0.00682 0.01149 -0.55392 D1927 -0.04881 0.00003 0.00157 0.00219 0.00386 -0.04495 D1928 1.38338 0.00004 0.00026 -0.00032 -0.00011 1.38327 D1929 1.56945 0.00007 -0.00859 0.00361 -0.00484 1.56461 D1930 -0.44289 -0.00018 -0.01411 -0.01044 -0.02398 -0.46687 D1931 0.60151 -0.00014 -0.00826 -0.00214 -0.00979 0.59173 D1932 -0.01690 -0.00011 -0.01195 -0.00588 -0.01739 -0.03429 D1933 0.49971 -0.00021 -0.01497 -0.01051 -0.02502 0.47468 D1934 1.93190 -0.00020 -0.01628 -0.01302 -0.02899 1.90290 D1935 2.11797 -0.00018 -0.02513 -0.00909 -0.03372 2.08425 D1936 -1.52842 0.00004 0.00353 0.00131 0.00475 -1.52367 D1937 -0.48402 0.00008 0.00938 0.00962 0.01894 -0.46507 D1938 -1.10243 0.00011 0.00569 0.00588 0.01134 -1.09109 D1939 -0.58583 0.00001 0.00267 0.00125 0.00371 -0.58212 D1940 0.84636 0.00002 0.00136 -0.00127 -0.00026 0.84610 D1941 1.03244 0.00004 -0.00749 0.00267 -0.00499 1.02745 D1942 0.63002 -0.00011 0.00067 0.00180 0.00313 0.63315 D1943 1.67443 -0.00007 0.00652 0.01010 0.01732 1.69175 D1944 1.05602 -0.00003 0.00283 0.00636 0.00972 1.06573 D1945 1.57262 -0.00014 -0.00019 0.00173 0.00208 1.57471 D1946 3.00481 -0.00013 -0.00150 -0.00078 -0.00189 3.00293 D1947 -3.09230 -0.00011 -0.01035 0.00315 -0.00661 -3.09892 D1948 0.76992 0.00003 -0.00189 0.00353 0.00081 0.77073 D1949 1.81432 0.00007 0.00396 0.01183 0.01500 1.82932 D1950 1.19591 0.00011 0.00028 0.00809 0.00740 1.20331 D1951 1.71251 0.00000 -0.00275 0.00346 -0.00023 1.71228 D1952 -3.13848 0.00001 -0.00405 0.00095 -0.00420 3.14050 D1953 -2.95241 0.00003 -0.01291 0.00488 -0.00893 -2.96134 D1954 0.88878 -0.00004 -0.01292 -0.01121 -0.02264 0.86614 D1955 1.51511 -0.00006 -0.01279 -0.00731 -0.01930 1.49581 D1956 0.89153 -0.00001 -0.00391 -0.00766 -0.01243 0.87910 D1957 1.51787 -0.00003 -0.00378 -0.00377 -0.00910 1.50877 D1958 -0.35946 -0.00014 0.00091 -0.00905 -0.00979 -0.36924 D1959 0.26688 -0.00016 0.00104 -0.00516 -0.00646 0.26042 D1960 -1.07279 0.00003 0.00550 -0.00339 0.00286 -1.06993 D1961 -0.44645 0.00001 0.00563 0.00050 0.00619 -0.44026 D1962 -0.69992 -0.00006 -0.00212 -0.00770 -0.00971 -0.70962 D1963 -0.07358 -0.00008 -0.00198 -0.00381 -0.00638 -0.07996 D1964 -1.48892 -0.00002 -0.00065 -0.00625 -0.00729 -1.49621 D1965 -0.86258 -0.00004 -0.00052 -0.00236 -0.00396 -0.86654 D1966 -1.48160 0.00005 0.00539 -0.00232 0.00335 -1.47826 D1967 -1.85400 0.00011 0.00840 0.00169 0.01014 -1.84385 D1968 -0.93503 0.00002 0.00623 -0.00104 0.00492 -0.93012 D1969 0.26101 0.00024 0.00749 -0.00230 0.00520 0.26621 D1970 0.95228 -0.00009 -0.00324 -0.00564 -0.00935 0.94293 D1971 -0.21208 0.00001 -0.00353 -0.00305 -0.00700 -0.21908 D1972 -0.58447 0.00007 -0.00052 0.00096 -0.00021 -0.58468 D1973 0.33449 -0.00001 -0.00268 -0.00177 -0.00543 0.32906 D1974 1.53053 0.00020 -0.00143 -0.00303 -0.00515 1.52539 D1975 2.22181 -0.00013 -0.01215 -0.00637 -0.01970 2.20210 D1976 -1.28224 -0.00002 0.00180 -0.00019 0.00150 -1.28074 D1977 -1.65463 0.00005 0.00481 0.00381 0.00830 -1.64633 D1978 -0.73567 -0.00004 0.00264 0.00109 0.00308 -0.73259 D1979 0.46037 0.00017 0.00390 -0.00018 0.00336 0.46373 D1980 1.15165 -0.00016 -0.00683 -0.00351 -0.01120 1.14045 D1981 0.80366 -0.00009 -0.00568 -0.00044 -0.00404 0.79962 D1982 0.43127 -0.00003 -0.00267 0.00356 0.00275 0.43403 D1983 1.35023 -0.00011 -0.00484 0.00084 -0.00247 1.34776 D1984 2.54628 0.00010 -0.00358 -0.00043 -0.00219 2.54409 D1985 -3.04564 -0.00023 -0.01431 -0.00376 -0.01674 -3.06238 D1986 0.31339 0.00001 -0.00131 -0.00082 -0.00205 0.31134 D1987 -0.05900 0.00008 0.00170 0.00319 0.00475 -0.05425 D1988 0.85996 -0.00001 -0.00047 0.00047 -0.00048 0.85948 D1989 2.05600 0.00021 0.00079 -0.00080 -0.00019 2.05581 D1990 2.74728 -0.00012 -0.00994 -0.00414 -0.01475 2.73253 D1991 -2.78578 0.00003 0.00679 0.00549 0.01078 -2.77500 D1992 -1.49414 -0.00012 -0.01077 0.00067 -0.00135 -1.49549 D1993 -3.13886 0.00005 0.00659 0.00757 0.01594 -3.12292 D1994 1.71461 0.00015 0.01202 0.00768 0.02204 1.73665 D1995 -1.65299 -0.00002 -0.00417 0.00797 0.00454 -1.64845 D1996 0.69946 0.00020 0.00257 0.00513 0.00854 0.70799 D1997 -3.08423 -0.00018 -0.00752 -0.00444 -0.01127 -3.09551 D1998 2.47325 -0.00011 -0.00532 -0.00479 -0.00891 2.46434 D1999 1.50732 0.00011 0.00002 0.00479 0.00660 1.51392 D2000 1.60904 0.00002 0.00041 0.00194 0.00398 1.61302 D2001 -0.06546 0.00005 0.00645 0.00546 0.01201 -0.05345 D2002 2.43404 -0.00033 -0.00365 -0.00411 -0.00780 2.42624 D2003 1.70833 -0.00026 -0.00145 -0.00446 -0.00544 1.70289 D2004 0.74240 -0.00004 0.00389 0.00512 0.01007 0.75247 D2005 0.84412 -0.00013 0.00428 0.00227 0.00745 0.85158 D2006 -2.44843 0.00003 0.00234 0.00449 0.00739 -2.44104 D2007 0.05106 -0.00035 -0.00776 -0.00508 -0.01242 0.03864 D2008 -0.67464 -0.00028 -0.00556 -0.00543 -0.01006 -0.68470 D2009 -1.64057 -0.00006 -0.00022 0.00415 0.00545 -1.63512 D2010 -1.53885 -0.00015 0.00017 0.00129 0.00284 -1.53601 D2011 -1.70373 0.00022 0.00564 0.00616 0.01191 -1.69182 D2012 0.79577 -0.00015 -0.00445 -0.00342 -0.00790 0.78787 D2013 0.07006 -0.00009 -0.00225 -0.00376 -0.00554 0.06453 D2014 -0.89587 0.00013 0.00309 0.00582 0.00997 -0.88590 D2015 -0.79415 0.00005 0.00348 0.00296 0.00736 -0.78679 D2016 -0.87870 0.00021 0.01472 0.00801 0.02144 -0.85726 D2017 1.62080 -0.00016 0.00462 -0.00157 0.00163 1.62243 D2018 0.89509 -0.00009 0.00682 -0.00191 0.00399 0.89909 D2019 -0.07084 0.00012 0.01216 0.00767 0.01950 -0.05134 D2020 0.03088 0.00004 0.01256 0.00481 0.01689 0.04777 D2021 -0.91841 0.00019 0.01164 0.01131 0.02306 -0.89535 D2022 1.58109 -0.00019 0.00155 0.00173 0.00325 1.58434 D2023 0.85538 -0.00012 0.00375 0.00138 0.00561 0.86100 D2024 -0.11055 0.00010 0.00909 0.01096 0.02112 -0.08942 D2025 -0.00883 0.00001 0.00948 0.00811 0.01851 0.00968 D2026 -0.79235 -0.00002 0.00155 -0.00194 0.00164 -0.79072 D2027 0.21874 0.00009 0.00208 0.00027 0.00454 0.22329 D2028 3.03330 0.00013 0.00034 -0.00138 0.00072 3.03402 D2029 -2.46539 0.00019 0.00418 0.00254 0.00813 -2.45726 D2030 -1.48200 0.00003 0.00028 -0.00153 0.00118 -1.48082 D2031 -1.57960 0.00009 -0.00010 0.00085 0.00282 -1.57678 D2032 0.87788 -0.00005 0.00560 0.00148 0.00849 0.88637 D2033 2.54049 0.00002 -0.00300 -0.00539 -0.00538 2.53511 D2034 1.34296 0.00001 -0.00056 -0.00494 -0.00352 1.33944 D2035 -0.00016 -0.00001 -0.00074 -0.00191 -0.00270 -0.00286 D2036 1.01094 0.00009 -0.00021 0.00030 0.00020 1.01114 D2037 -2.45769 0.00013 -0.00195 -0.00135 -0.00362 -2.46131 D2038 -1.67319 0.00019 0.00189 0.00258 0.00379 -1.66941 D2039 -0.68981 0.00004 -0.00201 -0.00150 -0.00316 -0.69297 D2040 -0.78740 0.00010 -0.00239 0.00088 -0.00152 -0.78893 D2041 1.67007 -0.00004 0.00331 0.00151 0.00415 1.67423 D2042 -2.95050 0.00002 -0.00529 -0.00536 -0.00972 -2.96022 D2043 2.13516 0.00002 -0.00285 -0.00491 -0.00786 2.12730 D2044 2.57194 -0.00016 -0.00484 -0.00141 -0.00559 2.56634 D2045 -2.70015 -0.00006 -0.00431 0.00081 -0.00269 -2.70284 D2046 0.11441 -0.00002 -0.00605 -0.00084 -0.00651 0.10790 D2047 0.89890 0.00004 -0.00221 0.00308 0.00089 0.89980 D2048 1.88228 -0.00011 -0.00611 -0.00100 -0.00605 1.87624 D2049 1.78469 -0.00006 -0.00649 0.00139 -0.00441 1.78028 D2050 -2.04102 -0.00019 -0.00080 0.00201 0.00126 -2.03975 D2051 -0.37840 -0.00013 -0.00939 -0.00486 -0.01261 -0.39102 D2052 -1.57593 -0.00014 -0.00695 -0.00440 -0.01075 -1.58669 D2053 1.74755 -0.00011 -0.00013 -0.00032 0.00051 1.74805 D2054 2.75865 -0.00001 0.00039 0.00190 0.00341 2.76206 D2055 -0.70998 0.00003 -0.00135 0.00025 -0.00041 -0.71039 D2056 0.07452 0.00009 0.00249 0.00417 0.00699 0.08151 D2057 1.05790 -0.00006 -0.00140 0.00009 0.00005 1.05795 D2058 0.96031 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0.04981 D2774 0.75091 0.00005 0.00382 0.00449 0.00812 0.75903 D2775 -0.16552 -0.00015 0.00336 0.00305 0.00627 -0.15926 D2776 -0.89508 0.00006 0.00551 0.00443 0.00921 -0.88587 D2777 0.70426 -0.00001 0.00259 0.00212 0.00473 0.70899 D2778 -1.32435 -0.00002 0.00804 0.00245 0.00998 -1.31437 D2779 1.27794 0.00008 0.00419 0.00774 0.01102 1.28896 D2780 0.36151 -0.00012 0.00373 0.00631 0.00916 0.37067 D2781 -0.36805 0.00009 0.00589 0.00768 0.01210 -0.35594 D2782 1.23130 0.00002 0.00296 0.00537 0.00762 1.23891 D2783 -0.79732 0.00001 0.00841 0.00570 0.01287 -0.78445 D2784 1.63442 -0.00005 -0.00027 0.00169 0.00209 1.63651 D2785 0.71799 -0.00025 -0.00073 0.00026 0.00023 0.71822 D2786 -0.01157 -0.00004 0.00142 0.00163 0.00318 -0.00839 D2787 1.58778 -0.00011 -0.00150 -0.00068 -0.00131 1.58647 D2788 -0.44084 -0.00012 0.00395 -0.00035 0.00394 -0.43689 D2789 -1.06141 -0.00026 -0.00505 -0.00383 -0.00839 -1.06980 D2790 -1.97785 -0.00046 -0.00551 -0.00526 -0.01025 -1.98809 D2791 -2.70740 -0.00026 -0.00336 -0.00388 -0.00730 -2.71470 D2792 -1.10806 -0.00032 -0.00628 -0.00619 -0.01179 -1.11985 D2793 -3.13667 -0.00034 -0.00084 -0.00587 -0.00653 3.13998 D2794 -0.39408 0.00006 -0.00096 -0.00124 -0.00231 -0.39639 D2795 -1.31052 -0.00014 -0.00142 -0.00268 -0.00417 -1.31468 D2796 -2.04007 0.00007 0.00074 -0.00130 -0.00122 -2.04129 D2797 -0.44073 0.00000 -0.00218 -0.00361 -0.00571 -0.44644 D2798 -2.46934 -0.00001 0.00326 -0.00328 -0.00045 -2.46980 D2799 -1.58582 0.00000 -0.00336 -0.00415 -0.00746 -1.59328 D2800 -0.55764 0.00013 -0.00214 -0.00037 -0.00202 -0.55965 D2801 -1.54935 -0.00010 -0.00279 -0.00200 -0.00551 -1.55486 D2802 0.57630 -0.00002 -0.00910 -0.00312 -0.01174 0.56456 D2803 0.06908 -0.00002 -0.00402 -0.00446 -0.00827 0.06080 D2804 -1.24250 0.00006 -0.00485 -0.00510 -0.00886 -1.25136 D2805 -0.21431 0.00019 -0.00364 -0.00132 -0.00342 -0.21773 D2806 -1.20603 -0.00004 -0.00429 -0.00294 -0.00691 -1.21294 D2807 0.91962 0.00004 -0.01060 -0.00407 -0.01314 0.90649 D2808 0.41240 0.00004 -0.00552 -0.00541 -0.00967 0.40273 D2809 -0.75962 0.00001 -0.00067 -0.00008 -0.00012 -0.75974 D2810 0.26857 0.00014 0.00055 0.00370 0.00532 0.27389 D2811 -0.72315 -0.00009 -0.00010 0.00207 0.00183 -0.72131 D2812 1.40250 -0.00001 -0.00641 0.00095 -0.00440 1.39811 D2813 0.89528 -0.00002 -0.00133 -0.00039 -0.00093 0.89435 D2814 0.38759 0.00007 0.00248 0.00301 0.00573 0.39332 D2815 1.41578 0.00021 0.00370 0.00678 0.01117 1.42695 D2816 0.42406 -0.00002 0.00305 0.00516 0.00768 0.43174 D2817 2.54971 0.00005 -0.00326 0.00403 0.00145 2.55116 D2818 2.04249 0.00005 0.00182 0.00270 0.00492 2.04741 D2819 1.06818 0.00008 0.00172 0.00519 0.00672 1.07490 D2820 2.09637 0.00022 0.00294 0.00896 0.01216 2.10853 D2821 1.10465 -0.00001 0.00229 0.00734 0.00867 1.11332 D2822 -3.05288 0.00006 -0.00402 0.00621 0.00244 -3.05044 D2823 2.72308 0.00006 0.00105 0.00488 0.00590 2.72899 D2824 -0.09449 -0.00016 -0.00858 -0.00441 -0.01255 -0.10703 D2825 0.87581 -0.00009 -0.01514 -0.00678 -0.02185 0.85396 D2826 -0.91893 -0.00008 -0.00880 -0.00764 -0.01671 -0.93564 D2827 0.05137 0.00000 -0.01537 -0.01000 -0.02601 0.02536 D2828 -0.83019 -0.00006 -0.00860 -0.00225 -0.01095 -0.84114 D2829 0.14010 0.00001 -0.01517 -0.00462 -0.02025 0.11985 D2830 1.91194 0.00007 0.00852 0.02009 0.03001 1.94195 D2831 2.88223 0.00015 0.00195 0.01772 0.02071 2.90294 D2832 0.93978 -0.00010 -0.00390 0.00185 -0.00187 0.93791 D2833 1.91008 -0.00002 -0.01047 -0.00051 -0.01117 1.89891 D2834 -0.23180 0.00014 0.00722 0.00618 0.01375 -0.21805 D2835 -1.38069 -0.00002 0.00261 0.00021 0.00322 -1.37747 D2836 0.11705 0.00009 0.00372 0.00339 0.00730 0.12436 D2837 0.43595 0.00007 0.00428 0.00457 0.00927 0.44522 D2838 -1.73858 -0.00004 0.00448 0.00094 0.00660 -1.73199 D2839 0.92905 0.00010 0.00306 0.00254 0.00637 0.93542 D2840 0.45611 0.00008 0.00670 0.00697 0.01383 0.46993 D2841 -0.69278 -0.00008 0.00209 0.00099 0.00329 -0.68948 D2842 0.80496 0.00003 0.00320 0.00418 0.00738 0.81234 D2843 1.12386 0.00001 0.00376 0.00536 0.00934 1.13320 D2844 -1.05068 -0.00010 0.00396 0.00173 0.00668 -1.04400 D2845 1.61696 0.00004 0.00254 0.00332 0.00644 1.62340 D2846 -0.00181 0.00009 0.00102 0.00165 0.00265 0.00084 D2847 2.89912 0.00007 -0.00098 0.00147 0.00029 2.89940 D2848 2.25245 -0.00021 -0.00015 0.00038 0.00071 2.25316 D2849 0.86730 0.00011 0.01044 0.01963 0.02789 0.89520 D2850 1.16936 0.00003 0.00190 0.00183 0.00388 1.17324 D2851 -1.17912 0.00009 0.00262 0.00262 0.00514 -1.17399 D2852 1.72180 0.00007 0.00062 0.00244 0.00277 1.72457 D2853 1.07513 -0.00020 0.00145 0.00135 0.00320 1.07833 D2854 -0.31001 0.00012 0.01204 0.02060 0.03038 -0.27963 D2855 -0.00795 0.00004 0.00350 0.00280 0.00637 -0.00158 D2856 -2.24695 0.00009 0.00081 0.00018 0.00055 -2.24640 D2857 0.65398 0.00007 -0.00119 -0.00001 -0.00182 0.65216 D2858 0.00731 -0.00020 -0.00037 -0.00109 -0.00139 0.00592 D2859 -1.37784 0.00012 0.01023 0.01816 0.02579 -1.35204 D2860 -1.07578 0.00004 0.00169 0.00035 0.00178 -1.07400 D2861 -2.90869 0.00016 0.00313 0.00067 0.00375 -2.90494 D2862 -0.00776 0.00013 0.00113 0.00049 0.00139 -0.00637 D2863 -0.65443 -0.00014 0.00195 -0.00060 0.00181 -0.65262 D2864 -2.03958 0.00018 0.01255 0.01865 0.02900 -2.01058 D2865 -1.73752 0.00010 0.00400 0.00085 0.00498 -1.73253 D2866 -0.71747 0.00024 0.00414 -0.00140 0.00383 -0.71364 D2867 2.18346 0.00022 0.00214 -0.00159 0.00147 2.18492 D2868 1.53679 -0.00006 0.00296 -0.00268 0.00189 1.53868 D2869 0.15164 0.00026 0.01356 0.01657 0.02907 0.18072 D2870 0.45370 0.00019 0.00501 -0.00123 0.00506 0.45877 D2871 1.79966 -0.00025 -0.00230 -0.00302 -0.00505 1.79461 D2872 0.31639 -0.00004 -0.00972 -0.00556 -0.01610 0.30029 D2873 -0.27230 -0.00017 -0.01297 -0.01058 -0.02421 -0.29651 D2874 1.44350 0.00013 0.00107 0.00417 0.00480 1.44829 D2875 0.85481 0.00001 -0.00217 -0.00085 -0.00331 0.85150 D2876 -0.10950 0.00005 -0.00166 -0.00073 -0.00299 -0.11250 D2877 -0.69819 -0.00008 -0.00491 -0.00575 -0.01110 -0.70929 D2878 -0.42334 0.00003 -0.00412 -0.00175 -0.00632 -0.42967 D2879 -1.01203 -0.00010 -0.00737 -0.00677 -0.01443 -1.02646 D2880 -0.93259 0.00026 0.00045 0.00235 0.00185 -0.93075 D2881 -1.52128 0.00013 -0.00279 -0.00268 -0.00626 -1.52754 D2882 1.78859 0.00026 -0.00226 0.00286 -0.00119 1.78740 D2883 1.19990 0.00013 -0.00550 -0.00216 -0.00929 1.19061 D2884 -1.49564 0.00005 -0.00657 0.00289 -0.00282 -1.49845 D2885 0.05456 -0.00002 -0.00272 -0.00195 -0.00523 0.04933 D2886 0.83210 -0.00010 0.00082 0.00048 0.00157 0.83367 D2887 1.67096 -0.00022 -0.00160 -0.00106 -0.00281 1.66814 D2888 0.81995 -0.00014 -0.00572 0.00045 -0.00445 0.81550 D2889 2.45619 -0.00003 -0.00520 -0.00189 -0.00730 2.44889 D2890 -0.70252 -0.00001 -0.00356 -0.00508 -0.00928 -0.71180 D2891 0.07502 -0.00009 -0.00002 -0.00266 -0.00248 0.07254 D2892 0.91388 -0.00020 -0.00244 -0.00420 -0.00687 0.90701 D2893 0.06287 -0.00013 -0.00656 -0.00269 -0.00851 0.05436 D2894 1.69911 -0.00002 -0.00604 -0.00503 -0.01135 1.68775 D2895 -1.70246 0.00023 0.00421 0.00494 0.00827 -1.69419 D2896 -0.92491 0.00015 0.00774 0.00736 0.01507 -0.90984 D2897 -0.08606 0.00003 0.00532 0.00582 0.01069 -0.07537 D2898 -0.93706 0.00010 0.00120 0.00733 0.00905 -0.92802 D2899 0.69917 0.00022 0.00173 0.00499 0.00620 0.70537 D2900 -0.83547 0.00011 -0.00039 0.00057 -0.00074 -0.83621 D2901 -0.05793 0.00003 0.00314 0.00300 0.00606 -0.05187 D2902 0.78093 -0.00009 0.00072 0.00145 0.00167 0.78260 D2903 -0.07008 -0.00002 -0.00340 0.00297 0.00004 -0.07004 D2904 1.56616 0.00009 -0.00287 0.00063 -0.00281 1.56335 D2905 -2.45749 0.00020 0.00476 0.00203 0.00629 -2.45120 D2906 -1.67995 0.00012 0.00830 0.00446 0.01309 -1.66686 D2907 -0.84109 0.00001 0.00588 0.00292 0.00870 -0.83239 D2908 -1.69210 0.00008 0.00176 0.00443 0.00707 -1.68503 D2909 -0.05586 0.00019 0.00228 0.00209 0.00422 -0.05164 D2910 -0.26669 0.00035 0.01077 0.00435 0.01527 -0.25142 D2911 -1.45213 0.00004 0.00459 -0.00033 0.00466 -1.44747 D2912 0.85537 0.00016 0.01163 0.00378 0.01509 0.87047 D2913 0.42420 0.00004 0.00345 0.00100 0.00400 0.42820 D2914 0.08148 0.00013 0.00682 0.00333 0.00989 0.09138 D2915 -1.77653 0.00000 0.00814 -0.00092 0.00958 -1.76695 D2916 0.38496 0.00031 0.00966 0.00495 0.01443 0.39939 D2917 -0.80047 0.00001 0.00348 0.00028 0.00382 -0.79665 D2918 1.50703 0.00013 0.01053 0.00438 0.01425 1.52128 D2919 1.07585 0.00000 0.00235 0.00160 0.00316 1.07902 D2920 0.73314 0.00009 0.00572 0.00393 0.00905 0.74219 D2921 -1.12487 -0.00003 0.00704 -0.00032 0.00874 -1.11613 D2922 1.50080 -0.00004 0.01159 0.00495 0.01649 1.51728 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.178397 0.001800 NO RMS Displacement 0.008134 0.001200 NO Predicted change in Energy=-4.708749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.311104 2.817292 -3.105736 2 34 0 -1.466515 2.991997 -3.680630 3 48 0 -1.641265 4.866806 -1.597522 4 48 0 -1.314428 0.462165 -2.575562 5 34 0 -4.518744 5.205458 -1.870905 6 34 0 -5.383907 0.415057 -2.766636 7 48 0 -4.398032 4.047671 0.590806 8 48 0 -4.883688 -0.099191 -0.027736 9 34 0 -1.633578 4.651411 1.142761 10 34 0 -2.003799 -0.025698 0.043991 11 48 0 -1.418395 2.031076 1.846628 12 34 0 -5.607316 1.967723 1.705696 13 48 0 -4.488141 1.037259 4.025953 14 34 0 -5.480743 -2.670997 0.782796 15 34 0 -1.763921 1.659253 4.505476 16 48 0 -1.352298 -2.602721 0.938668 17 48 0 -1.453883 -0.986895 4.848982 18 34 0 -1.686107 -3.313234 3.532162 19 34 0 -4.848223 -1.157273 5.439220 20 48 0 -4.453707 -2.633684 3.299318 21 48 0 -4.213726 -4.152410 -1.066064 22 34 0 -1.454927 -4.759919 -0.712811 23 48 0 -1.369211 -3.834785 -3.248225 24 34 0 -4.252279 -4.321347 -3.726089 25 48 0 -4.170106 -1.696012 -3.953086 26 34 0 -1.379508 -1.435388 -4.540613 27 48 0 1.459119 3.205582 -3.391042 28 34 0 4.275549 3.216711 -3.795497 29 48 0 4.139123 4.719074 -1.605720 30 48 0 4.526467 0.681497 -2.763230 31 34 0 1.297956 5.490693 -1.758094 32 34 0 1.555121 0.480646 -2.613840 33 48 0 1.495369 4.533002 0.792508 34 48 0 2.025117 0.040783 0.018263 35 34 0 4.454362 4.879983 1.045821 36 34 0 4.944758 0.097504 0.016513 37 48 0 4.786810 2.302798 1.819486 38 34 0 1.450087 1.995234 1.804245 39 48 0 1.861228 1.266071 4.414310 40 34 0 1.524861 -2.482229 0.912308 41 34 0 4.611020 1.789457 4.555741 42 48 0 4.865163 -2.588654 0.894507 43 48 0 4.640703 -0.831467 4.638018 44 34 0 4.700334 -3.240926 3.589923 45 34 0 1.430283 -1.101570 5.610907 46 48 0 1.914947 -2.823537 3.603912 47 48 0 1.863653 -4.402341 -0.997408 48 34 0 4.656501 -4.724208 -0.786755 49 48 0 4.474555 -3.582927 -3.178757 50 34 0 1.552579 -4.355798 -3.687914 51 48 0 1.757976 -1.695316 -4.292794 52 34 0 4.542983 -1.367087 -4.646804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0056287 0.0048107 0.0047877 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 8989.6875822395 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31620 LenP2D= 65544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.92317937 A.U. after 11 cycles Convg = 0.5658D-08 -V/T = 2.3049 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31620 LenP2D= 65544. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.003325605 -0.002354227 0.003988232 2 34 0.002192343 0.001024077 0.000162964 3 48 -0.002631550 -0.001895410 -0.000494384 4 48 -0.000151645 -0.001680201 0.001684513 5 34 -0.001705979 0.004095253 0.003961835 6 34 -0.002862470 0.001479109 -0.001547502 7 48 0.000530462 -0.003995367 0.003006278 8 48 0.000349517 -0.001648441 0.000617725 9 34 0.000380651 -0.001141966 0.000259256 10 34 0.000218290 0.000568174 -0.002181305 11 48 -0.002217663 0.001522166 0.001392201 12 34 0.000288758 0.002625868 -0.001171473 13 48 0.001038085 -0.002205679 0.001261700 14 34 -0.000989144 0.001130597 -0.001761793 15 34 0.001303808 -0.000485675 0.000259551 16 48 0.000720529 -0.000621289 0.001764756 17 48 0.001225194 0.002653692 -0.003454578 18 34 -0.000542441 0.000316523 0.000382922 19 34 0.000593457 0.000415521 0.003428464 20 48 -0.002538110 0.000516398 0.002843192 21 48 0.001273849 0.003215304 0.002134611 22 34 0.000633613 0.002508642 0.000938232 23 48 -0.004821445 -0.000502392 -0.001063600 24 34 -0.002274053 0.000643019 0.000923305 25 48 0.002815461 -0.004645681 0.001412110 26 34 0.000275468 -0.001902517 0.000886757 27 48 0.001894625 -0.000069563 -0.001271628 28 34 0.001208532 -0.000635245 -0.000551555 29 48 0.000777342 0.001683165 -0.000469834 30 48 -0.002509305 -0.001070976 -0.000115960 31 34 -0.002265093 0.001791795 -0.001670776 32 34 0.005573383 0.002850692 -0.000396739 33 48 0.001763071 -0.004377228 0.002325630 34 48 -0.000809271 0.000800900 0.004180433 35 34 -0.001965389 0.000010039 -0.005237430 36 34 0.001122566 0.000158209 -0.000480155 37 48 -0.000804581 0.000429067 -0.004216275 38 34 0.000178961 0.002073991 0.000369042 39 48 0.000279436 -0.001832840 -0.001659973 40 34 0.002670950 0.001057433 0.000886651 41 34 -0.000240696 -0.000632167 0.000728975 42 48 0.000955430 -0.000053134 -0.003559116 43 48 -0.000505327 0.000678617 -0.000110211 44 34 0.000101871 -0.001389263 0.000442419 45 34 0.000447324 -0.000061308 -0.000459753 46 48 -0.001349366 -0.000893127 -0.001512065 47 48 -0.002203039 0.001045204 -0.003723419 48 34 0.000109936 0.000332856 0.001100818 49 48 0.000596638 -0.001995670 -0.001140745 50 34 0.000210109 -0.000469250 0.000777465 51 48 -0.001077927 -0.000946165 -0.003562428 52 34 -0.000590772 0.001878473 -0.000307339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573383 RMS 0.001910640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002788475 RMS 0.000196952 Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 41 42 DE= -5.90D-03 DEPred=-4.71D-04 R= 1.25D+01 SS= 1.41D+00 RLast= 9.94D-01 DXNew= 5.0454D+00 2.9805D+00 Trust test= 1.25D+01 RLast= 9.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00226 0.00675 0.00797 0.01008 0.01123 Eigenvalues --- 0.01245 0.01286 0.01353 0.01411 0.01497 Eigenvalues --- 0.01581 0.01661 0.01736 0.01796 0.01872 Eigenvalues --- 0.01918 0.01991 0.02035 0.02054 0.02081 Eigenvalues --- 0.02121 0.02149 0.02185 0.02202 0.02240 Eigenvalues --- 0.02305 0.02337 0.02405 0.02468 0.02509 Eigenvalues --- 0.02547 0.02559 0.02679 0.02731 0.02782 Eigenvalues --- 0.02861 0.02930 0.03044 0.03087 0.03149 Eigenvalues --- 0.03190 0.03228 0.03339 0.03447 0.03469 Eigenvalues --- 0.03542 0.03553 0.03633 0.03671 0.03702 Eigenvalues --- 0.03786 0.03859 0.03911 0.03983 0.04274 Eigenvalues --- 0.04388 0.04460 0.04513 0.04658 0.04718 Eigenvalues --- 0.04816 0.04929 0.04974 0.05046 0.05163 Eigenvalues --- 0.05465 0.05645 0.05685 0.05845 0.06018 Eigenvalues --- 0.06238 0.06284 0.06388 0.06625 0.06777 Eigenvalues --- 0.06850 0.07531 0.07927 0.08791 0.10281 Eigenvalues --- 0.11664 0.12308 0.12573 0.12715 0.13243 Eigenvalues --- 0.13634 0.13798 0.14057 0.14524 0.14593 Eigenvalues --- 0.14712 0.15485 0.15809 0.16022 0.16614 Eigenvalues --- 0.16974 0.17131 0.17579 0.17720 0.17820 Eigenvalues --- 0.18316 0.18456 0.18809 0.19062 0.19428 Eigenvalues --- 0.19538 0.20013 0.20170 0.20471 0.20514 Eigenvalues --- 0.21110 0.21508 0.21684 0.21891 0.22020 Eigenvalues --- 0.22396 0.22624 0.22756 0.23015 0.23461 Eigenvalues --- 0.24000 0.24120 0.24503 0.24620 0.24924 Eigenvalues --- 0.25499 0.25844 0.26088 0.26240 0.26732 Eigenvalues --- 0.27115 0.27642 0.27715 0.27951 0.28018 Eigenvalues --- 0.28476 0.28772 0.29028 0.29099 0.29338 Eigenvalues --- 0.29424 0.29673 0.30108 0.31241 0.31319 Eigenvalues --- 0.31330 0.32160 0.34882 0.35798 0.50280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-9.31424939D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.49309 -3.29322 0.67415 0.72495 -0.59897 Iteration 1 RMS(Cart)= 0.02730964 RMS(Int)= 0.01341805 Iteration 2 RMS(Cart)= 0.00218167 RMS(Int)= 0.00843942 Iteration 3 RMS(Cart)= 0.00082970 RMS(Int)= 0.00461916 Iteration 4 RMS(Cart)= 0.00065742 RMS(Int)= 0.00297277 Iteration 5 RMS(Cart)= 0.00018477 RMS(Int)= 0.00295291 Iteration 6 RMS(Cart)= 0.00000618 RMS(Int)= 0.00295273 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00295273 Iteration 8 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.49410 -0.00157 -0.02840 -0.02128 -0.05133 5.44277 R2 6.96980 -0.00159 0.13789 -0.00488 0.13582 7.10562 R3 7.27183 -0.00116 0.06098 -0.00909 0.04949 7.32132 R4 5.09570 -0.00171 -0.03977 0.00202 -0.03389 5.06181 R5 5.01281 0.00153 0.05455 0.00340 0.05915 5.07196 R6 7.36407 -0.00065 0.17194 0.01683 0.19369 7.55776 R7 8.08569 0.00036 0.08332 0.00366 0.08755 8.17324 R8 8.68201 0.00003 -0.00434 -0.02871 -0.02861 8.65340 R9 5.30633 -0.00092 0.03225 -0.01030 0.02196 5.32829 R10 5.22480 -0.00006 0.03770 -0.00805 0.03076 5.25556 R11 5.57031 -0.00136 0.15318 0.01807 0.17048 5.74079 R12 8.54864 -0.00021 0.06635 -0.01351 0.05258 8.60121 R13 6.82909 -0.00128 0.08365 0.00772 0.09378 6.92287 R14 5.19438 -0.00010 0.01184 -0.00446 0.00889 5.20326 R15 8.44122 0.00032 0.12415 0.00771 0.13190 8.57312 R16 7.46113 -0.00124 -0.02416 -0.01765 -0.04714 7.41399 R17 5.68617 -0.00148 -0.02439 -0.02879 -0.04694 5.63923 R18 7.47867 -0.00092 -0.12469 -0.03603 -0.15748 7.32119 R19 8.35467 -0.00033 0.02232 -0.01051 0.01046 8.36513 R20 5.20114 0.00045 0.03911 0.00086 0.03810 5.23924 R21 8.86925 -0.00001 0.05322 -0.00789 0.04440 8.91366 R22 8.81204 0.00053 0.10080 0.00318 0.09952 8.91156 R23 8.21960 0.00093 0.13416 0.02376 0.14913 8.36873 R24 7.24783 -0.00042 -0.12398 -0.03170 -0.14965 7.09818 R25 5.16361 0.00033 0.01814 -0.00076 0.02231 5.18592 R26 7.53143 -0.00091 0.04853 -0.00617 0.04384 7.57528 R27 5.42326 -0.00102 -0.00687 -0.02199 -0.02716 5.39610 R28 8.03035 -0.00054 0.01750 -0.00230 0.01603 8.04638 R29 7.80145 -0.00077 -0.13798 -0.03941 -0.18224 7.61921 R30 5.14584 -0.00199 -0.00889 -0.00859 -0.01489 5.13095 R31 5.35037 0.00043 0.04135 0.00122 0.04428 5.39465 R32 5.11889 -0.00078 0.01066 -0.01363 -0.00439 5.11450 R33 7.97610 0.00029 0.12320 0.00754 0.13267 8.10877 R34 5.44797 -0.00103 0.04471 -0.00832 0.04060 5.48857 R35 7.20132 -0.00098 -0.04247 -0.01422 -0.05932 7.14199 R36 5.01099 0.00133 0.04133 0.00358 0.04377 5.05476 R37 8.63316 0.00031 -0.00520 -0.02186 -0.02732 8.60584 R38 5.44566 -0.00087 -0.02445 -0.02637 -0.05014 5.39552 R39 8.46368 -0.00025 0.03063 -0.01165 0.02224 8.48592 R40 5.27791 0.00046 0.02492 -0.00392 0.02291 5.30082 R41 7.99074 0.00016 0.10103 0.00734 0.10753 8.09828 R42 5.21907 0.00137 0.02266 0.00099 0.02412 5.24319 R43 8.38159 -0.00022 0.02092 -0.00592 0.01222 8.39381 R44 7.94536 0.00036 0.08556 0.01154 0.09424 8.03960 R45 8.00752 0.00047 0.09930 0.00697 0.10084 8.10837 R46 8.12086 0.00013 0.13548 0.00852 0.13996 8.26081 R47 5.14335 0.00066 0.04270 0.00695 0.05175 5.19510 R48 5.28533 0.00012 0.04779 0.00093 0.04767 5.33301 R49 5.29998 0.00017 0.05945 0.00433 0.06149 5.36147 R50 7.35792 -0.00079 -0.11777 -0.04703 -0.16095 7.19697 R51 5.11523 0.00040 0.01826 -0.00770 0.01538 5.13061 R52 8.92400 0.00029 0.07939 -0.00372 0.07282 8.99682 R53 8.04489 0.00050 0.05519 0.00621 0.05715 8.10204 R54 7.52596 -0.00066 -0.05110 -0.01769 -0.06095 7.46500 R55 8.27216 -0.00073 -0.03394 -0.02403 -0.06201 8.21015 R56 5.42166 -0.00070 -0.01157 -0.01670 -0.02663 5.39503 R57 8.00275 -0.00122 -0.15452 -0.04396 -0.20039 7.80236 R58 5.17589 -0.00058 0.01740 -0.01107 0.00801 5.18389 R59 5.35770 -0.00062 -0.04819 -0.02598 -0.07197 5.28573 R60 7.06598 -0.00099 -0.23153 -0.06453 -0.29111 6.77487 R61 4.97933 0.00021 -0.00744 0.01196 0.00967 4.98900 R62 7.07197 0.00051 0.15900 0.04246 0.18721 7.25918 R63 5.13681 0.00041 0.03713 -0.00403 0.03051 5.16733 R64 5.07707 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0.00001 -0.01694 -0.00208 -0.01924 0.00380 D1860 2.13315 0.00024 0.00964 0.00394 0.01242 2.14557 D1861 -0.89974 0.00021 -0.01419 0.00050 -0.01255 -0.91229 D1862 -0.01400 0.00002 -0.00318 0.00062 -0.00237 -0.01638 D1863 -1.33175 -0.00009 -0.01200 -0.00196 -0.01241 -1.34416 D1864 0.77836 0.00013 0.01458 0.00406 0.01924 0.79760 D1865 0.01148 0.00005 -0.02771 -0.00278 -0.03060 -0.01912 D1866 0.89721 -0.00014 -0.01671 -0.00266 -0.02042 0.87679 D1867 -0.42054 -0.00026 -0.02552 -0.00524 -0.03046 -0.45100 D1868 1.68958 -0.00003 0.00105 0.00078 0.00119 1.69077 D1869 -1.69703 0.00015 -0.03911 -0.00374 -0.04238 -1.73941 D1870 -0.81129 -0.00004 -0.02811 -0.00362 -0.03220 -0.84350 D1871 -2.12904 -0.00016 -0.03692 -0.00620 -0.04224 -2.17129 D1872 -0.01893 0.00007 -0.01035 -0.00018 -0.01059 -0.02952 D1873 0.96412 -0.00007 -0.05325 -0.00879 -0.06828 0.89583 D1874 0.30190 -0.00045 -0.12464 -0.02353 -0.15262 0.14928 D1875 -0.02999 -0.00013 -0.04695 -0.00906 -0.05649 -0.08648 D1876 -1.83563 -0.00015 0.00897 0.00453 0.01638 -1.81926 D1877 1.51117 -0.00020 -0.10202 -0.01887 -0.13354 1.37763 D1878 0.84896 -0.00058 -0.17341 -0.03361 -0.21788 0.63108 D1879 0.51707 -0.00025 -0.09572 -0.01914 -0.12175 0.39532 D1880 -1.28857 -0.00027 -0.03980 -0.00555 -0.04888 -1.33745 D1881 0.44709 -0.00006 -0.07532 -0.00616 -0.08407 0.36302 D1882 -0.21513 -0.00044 -0.14670 -0.02090 -0.16841 -0.38353 D1883 -0.54702 -0.00012 -0.06901 -0.00643 -0.07228 -0.61930 D1884 -2.35266 -0.00013 -0.01309 0.00716 0.00059 -2.35207 D1885 -0.98726 0.00019 0.00704 0.00862 0.00501 -0.98225 D1886 -1.64948 -0.00018 -0.06435 -0.00612 -0.07932 -1.72880 D1887 -1.98137 0.00014 0.01334 0.00835 0.01680 -1.96456 D1888 2.49618 0.00012 0.06926 0.02194 0.08967 2.58585 D1889 -0.71401 0.00006 -0.02806 -0.00219 -0.03589 -0.74991 D1890 -1.37623 -0.00032 -0.09944 -0.01693 -0.12023 -1.49646 D1891 -1.70812 0.00000 -0.02175 -0.00246 -0.02410 -1.73222 D1892 2.76942 -0.00002 0.03417 0.01113 0.04877 2.81819 D1893 1.45655 -0.00015 -0.05257 -0.00651 -0.06046 1.39608 D1894 0.04316 -0.00003 -0.00531 -0.00361 -0.00856 0.03460 D1895 0.59771 -0.00010 -0.02626 -0.01031 -0.03599 0.56172 D1896 -0.19057 -0.00009 0.00354 -0.00386 0.00006 -0.19051 D1897 0.97216 -0.00008 -0.00693 -0.00407 -0.00985 0.96231 D1898 -1.67304 0.00003 -0.00025 0.00241 0.00249 -1.67055 D1899 -1.41230 0.00005 0.01263 -0.00084 0.01187 -1.40043 D1900 -1.54408 0.00003 -0.00503 0.00029 -0.00620 -1.55028 D1901 -0.98953 -0.00003 -0.02597 -0.00640 -0.03363 -1.02316 D1902 -1.77782 -0.00002 0.00382 0.00005 0.00243 -1.77540 D1903 -0.61508 -0.00001 -0.00665 -0.00016 -0.00749 -0.62257 D1904 3.02290 0.00010 0.00003 0.00632 0.00485 3.02775 D1905 -2.99954 0.00012 0.01291 0.00307 0.01423 -2.98531 D1906 -1.73314 -0.00004 -0.00851 0.00111 -0.01033 -1.74347 D1907 -1.17860 -0.00010 -0.02945 -0.00558 -0.03776 -1.21636 D1908 -1.96688 -0.00009 0.00035 0.00087 -0.00171 -1.96859 D1909 -0.80415 -0.00008 -0.01012 0.00065 -0.01162 -0.81576 D1910 2.83384 0.00002 -0.00344 0.00714 0.00072 2.83456 D1911 3.09458 0.00004 0.00944 0.00389 0.01010 3.10468 D1912 -0.36985 0.00008 0.04244 0.00131 0.04157 -0.32827 D1913 0.18470 0.00002 0.02150 -0.00539 0.01414 0.19884 D1914 -0.60358 0.00002 0.05129 0.00106 0.05019 -0.55339 D1915 0.55915 0.00003 0.04082 0.00085 0.04028 0.59944 D1916 -2.08605 0.00014 0.04750 0.00733 0.05262 -2.03342 D1917 -1.82531 0.00016 0.06038 0.00409 0.06200 -1.76331 D1918 0.59853 -0.00008 -0.00003 -0.00685 -0.00513 0.59340 D1919 1.15308 -0.00014 -0.02097 -0.01354 -0.03256 1.12052 D1920 0.36479 -0.00014 0.00882 -0.00709 0.00349 0.36829 D1921 1.52753 -0.00013 -0.00165 -0.00730 -0.00642 1.52111 D1922 -1.11767 -0.00002 0.00503 -0.00082 0.00592 -1.11175 D1923 -0.85693 0.00000 0.01791 -0.00407 0.01530 -0.84163 D1924 -0.98651 0.00005 0.00822 0.00405 0.01074 -0.97577 D1925 0.07209 0.00009 0.03492 0.01311 0.04925 0.12135 D1926 -0.55392 0.00013 0.03627 0.00969 0.04157 -0.51235 D1927 -0.04495 0.00004 0.00693 0.00372 0.00979 -0.03516 D1928 1.38327 0.00001 -0.01103 0.00084 -0.01036 1.37290 D1929 1.56461 0.00005 -0.01402 0.00053 -0.01201 1.55260 D1930 -0.46687 -0.00010 -0.05892 -0.00796 -0.06390 -0.53077 D1931 0.59173 -0.00006 -0.03222 0.00110 -0.02538 0.56634 D1932 -0.03429 -0.00002 -0.03087 -0.00233 -0.03306 -0.06735 D1933 0.47468 -0.00011 -0.06022 -0.00830 -0.06485 0.40983 D1934 1.90290 -0.00014 -0.07818 -0.01117 -0.08500 1.81790 D1935 2.08425 -0.00010 -0.08117 -0.01149 -0.08665 1.99760 D1936 -1.52367 0.00008 -0.00043 0.00708 0.00423 -1.51944 D1937 -0.46507 0.00012 0.02627 0.01614 0.04275 -0.42233 D1938 -1.09109 0.00016 0.02762 0.01272 0.03507 -1.05602 D1939 -0.58212 0.00007 -0.00172 0.00675 0.00328 -0.57884 D1940 0.84610 0.00004 -0.01968 0.00387 -0.01687 0.82923 D1941 1.02745 0.00008 -0.02267 0.00356 -0.01852 1.00893 D1942 0.63315 -0.00007 0.00978 0.00008 0.01085 0.64400 D1943 1.69175 -0.00003 0.03648 0.00914 0.04937 1.74112 D1944 1.06573 0.00001 0.03784 0.00572 0.04169 1.10742 D1945 1.57471 -0.00008 0.00849 -0.00026 0.00990 1.58461 D1946 3.00293 -0.00011 -0.00947 -0.00313 -0.01025 2.99267 D1947 -3.09892 -0.00007 -0.01246 -0.00344 -0.01190 -3.11081 D1948 0.77073 0.00003 0.00719 0.00075 0.01007 0.78080 D1949 1.82932 0.00007 0.03389 0.00981 0.04859 1.87791 D1950 1.20331 0.00010 0.03525 0.00639 0.04091 1.24422 D1951 1.71228 0.00002 0.00590 0.00042 0.00912 1.72140 D1952 3.14050 -0.00002 -0.01206 -0.00246 -0.01103 3.12947 D1953 -2.96134 0.00002 -0.01505 -0.00277 -0.01267 -2.97402 D1954 0.86614 -0.00016 -0.06321 -0.01449 -0.08120 0.78494 D1955 1.49581 -0.00007 -0.05148 -0.00911 -0.06346 1.43235 D1956 0.87910 -0.00006 -0.02713 -0.01056 -0.03843 0.84067 D1957 1.50877 0.00002 -0.01540 -0.00517 -0.02069 1.48808 D1958 -0.36924 -0.00021 -0.03884 -0.01172 -0.05218 -0.42143 D1959 0.26042 -0.00012 -0.02711 -0.00633 -0.03445 0.22598 D1960 -1.06993 -0.00010 -0.01143 -0.00474 -0.01299 -1.08292 D1961 -0.44026 -0.00001 0.00030 0.00064 0.00475 -0.43551 D1962 -0.70962 -0.00015 -0.02999 -0.01075 -0.04136 -0.75098 D1963 -0.07996 -0.00006 -0.01826 -0.00536 -0.02362 -0.10358 D1964 -1.49621 -0.00010 -0.01180 -0.00913 -0.02008 -1.51629 D1965 -0.86654 -0.00001 -0.00007 -0.00374 -0.00235 -0.86889 D1966 -1.47826 0.00004 -0.02404 -0.00269 -0.02784 -1.50610 D1967 -1.84385 0.00013 0.00785 0.00338 0.01120 -1.83265 D1968 -0.93012 0.00004 -0.01133 -0.00046 -0.01294 -0.94306 D1969 0.26621 0.00011 -0.01434 -0.00178 -0.01619 0.25002 D1970 0.94293 0.00003 -0.03473 -0.00503 -0.03898 0.90395 D1971 -0.21908 0.00002 -0.02875 -0.00488 -0.03803 -0.25712 D1972 -0.58468 0.00010 0.00314 0.00119 0.00101 -0.58367 D1973 0.32906 0.00001 -0.01604 -0.00265 -0.02314 0.30592 D1974 1.52539 0.00008 -0.01905 -0.00397 -0.02638 1.49901 D1975 2.20210 0.00001 -0.03944 -0.00722 -0.04917 2.15293 D1976 -1.28074 -0.00004 -0.01391 -0.00136 -0.01722 -1.29795 D1977 -1.64633 0.00004 0.01798 0.00471 0.02182 -1.62451 D1978 -0.73259 -0.00005 -0.00119 0.00087 -0.00232 -0.73492 D1979 0.46373 0.00002 -0.00421 -0.00045 -0.00557 0.45817 D1980 1.14045 -0.00005 -0.02459 -0.00370 -0.02835 1.11210 D1981 0.79962 -0.00009 0.00052 -0.00165 -0.00260 0.79702 D1982 0.43403 -0.00001 0.03241 0.00442 0.03644 0.47046 D1983 1.34776 -0.00010 0.01324 0.00058 0.01229 1.36005 D1984 2.54409 -0.00003 0.01022 -0.00074 0.00905 2.55314 D1985 -3.06238 -0.00010 -0.01016 -0.00399 -0.01374 -3.07612 D1986 0.31134 0.00001 -0.01790 -0.00145 -0.02172 0.28962 D1987 -0.05425 0.00009 0.01399 0.00462 0.01732 -0.03693 D1988 0.85948 0.00000 -0.00518 0.00077 -0.00682 0.85266 D1989 2.05581 0.00007 -0.00820 -0.00054 -0.01006 2.04575 D1990 2.73253 0.00000 -0.02858 -0.00379 -0.03285 2.69967 D1991 -2.77500 -0.00005 0.05031 0.00541 0.05544 -2.71956 D1992 -1.49549 -0.00012 0.03360 0.00152 0.03418 -1.46131 D1993 -3.12292 0.00008 0.03996 0.01101 0.06533 -3.05759 D1994 1.73665 0.00006 0.02158 0.01115 0.04148 1.77813 D1995 -1.64845 0.00015 0.07029 0.01125 0.08379 -1.56466 D1996 0.70799 0.00016 0.02323 0.00656 0.02958 0.73757 D1997 -3.09551 -0.00008 -0.03646 -0.00420 -0.04172 -3.13722 D1998 2.46434 -0.00013 -0.03378 -0.00777 -0.04224 2.42210 D1999 1.51392 0.00012 0.02961 0.00591 0.03357 1.54749 D2000 1.61302 -0.00002 0.00377 0.00068 0.00304 1.61606 D2001 -0.05345 0.00004 0.02298 0.00715 0.03014 -0.02331 D2002 2.42624 -0.00020 -0.03671 -0.00360 -0.04116 2.38508 D2003 1.70289 -0.00025 -0.03403 -0.00717 -0.04168 1.66121 D2004 0.75247 0.00000 0.02936 0.00650 0.03413 0.78660 D2005 0.85158 -0.00014 0.00352 0.00127 0.00360 0.85518 D2006 -2.44104 0.00006 0.02969 0.00756 0.03929 -2.40175 D2007 0.03864 -0.00018 -0.03000 -0.00320 -0.03200 0.00664 D2008 -0.68470 -0.00023 -0.02732 -0.00677 -0.03252 -0.71722 D2009 -1.63512 0.00002 0.03607 0.00691 0.04328 -1.59184 D2010 -1.53601 -0.00012 0.01023 0.00168 0.01275 -1.52326 D2011 -1.69182 0.00019 0.04111 0.00896 0.05170 -1.64012 D2012 0.78787 -0.00005 -0.01857 -0.00179 -0.01960 0.76827 D2013 0.06453 -0.00010 -0.01590 -0.00536 -0.02012 0.04440 D2014 -0.88590 0.00015 0.04750 0.00831 0.05569 -0.83021 D2015 -0.78679 0.00001 0.02165 0.00308 0.02515 -0.76163 D2016 -0.85726 0.00011 0.03114 0.01047 0.04120 -0.81605 D2017 1.62243 -0.00013 -0.02854 -0.00029 -0.03009 1.59234 D2018 0.89909 -0.00018 -0.02587 -0.00386 -0.03061 0.86847 D2019 -0.05134 0.00007 0.03753 0.00982 0.04519 -0.00614 D2020 0.04777 -0.00007 0.01168 0.00459 0.01466 0.06243 D2021 -0.89535 0.00016 0.06288 0.01472 0.07791 -0.81744 D2022 1.58434 -0.00008 0.00319 0.00396 0.00662 1.59096 D2023 0.86100 -0.00013 0.00587 0.00039 0.00609 0.86709 D2024 -0.08942 0.00012 0.06926 0.01407 0.08190 -0.00752 D2025 0.00968 -0.00002 0.04341 0.00884 0.05137 0.06105 D2026 -0.79072 -0.00002 -0.01555 -0.00164 -0.01676 -0.80748 D2027 0.22329 0.00008 -0.00264 0.00143 -0.00032 0.22296 D2028 3.03402 0.00010 -0.01153 -0.00178 -0.01373 3.02029 D2029 -2.45726 0.00019 0.01655 0.00507 0.02210 -2.43516 D2030 -1.48082 0.00001 -0.01987 -0.00206 -0.02215 -1.50297 D2031 -1.57678 0.00014 0.00323 0.00273 0.00615 -1.57063 D2032 0.88637 0.00001 0.00922 0.00267 0.01297 0.89934 D2033 2.53511 -0.00003 -0.03448 -0.00792 -0.04494 2.49017 D2034 1.33944 -0.00002 -0.03160 -0.00648 -0.03790 1.30154 D2035 -0.00286 -0.00001 -0.00709 -0.00142 -0.00855 -0.01141 D2036 1.01114 0.00009 0.00583 0.00164 0.00789 1.01903 D2037 -2.46131 0.00011 -0.00307 -0.00156 -0.00552 -2.46683 D2038 -1.66941 0.00019 0.02501 0.00529 0.03032 -1.63909 D2039 -0.69297 0.00002 -0.01141 -0.00184 -0.01393 -0.70690 D2040 -0.78893 0.00014 0.01169 0.00295 0.01436 -0.77456 D2041 1.67423 0.00001 0.01768 0.00288 0.02118 1.69541 D2042 -2.96022 -0.00002 -0.02602 -0.00770 -0.03672 -2.99694 D2043 2.12730 -0.00002 -0.02313 -0.00626 -0.02969 2.09761 D2044 2.56634 -0.00012 -0.01152 -0.00123 -0.01131 2.55503 D2045 -2.70284 -0.00002 0.00139 0.00184 0.00512 -2.69772 D2046 0.10790 0.00000 -0.00750 -0.00136 -0.00829 0.09961 D2047 0.89980 0.00008 0.02058 0.00549 0.02755 0.92735 D2048 1.87624 -0.00009 -0.01584 -0.00165 -0.01670 1.85954 D2049 1.78028 0.00004 0.00726 0.00314 0.01160 1.79188 D2050 -2.03975 -0.00009 0.01325 0.00308 0.01842 -2.02134 D2051 -0.39102 -0.00013 -0.03045 -0.00751 -0.03949 -0.43050 D2052 -1.58669 -0.00012 -0.02757 -0.00607 -0.03246 -1.61914 D2053 1.74805 -0.00013 -0.01213 -0.00061 -0.01176 1.73630 D2054 2.76206 -0.00003 0.00078 0.00245 0.00468 2.76674 D2055 -0.71039 -0.00001 -0.00811 -0.00075 -0.00873 -0.71912 D2056 0.08151 0.00008 0.01997 0.00610 0.02711 0.10862 D2057 1.05795 -0.00010 -0.01645 -0.00103 -0.01714 1.04081 D2058 0.96199 0.00003 0.00665 0.00376 0.01115 0.97314 D2059 -2.85804 -0.00010 0.01264 0.00369 0.01797 -2.84007 D2060 -1.20930 -0.00014 -0.03106 -0.00689 -0.03993 -1.24924 D2061 -2.40497 -0.00013 -0.02818 -0.00545 -0.03290 -2.43787 D2062 0.85967 -0.00010 -0.00823 -0.00473 -0.01171 0.84796 D2063 1.87367 0.00000 0.00469 -0.00166 0.00473 1.87840 D2064 -1.59878 0.00002 -0.00421 -0.00486 -0.00868 -1.60746 D2065 -0.80688 0.00010 0.02388 0.00199 0.02715 -0.77972 D2066 0.16956 -0.00007 -0.01254 -0.00515 -0.01710 0.15247 D2067 0.07361 0.00005 0.01055 -0.00036 0.01120 0.08481 D2068 2.53676 -0.00007 0.01654 -0.00042 0.01802 2.55478 D2069 -2.09769 -0.00011 -0.02716 -0.01101 -0.03989 -2.13757 D2070 2.98983 -0.00010 -0.02427 -0.00957 -0.03285 2.95697 D2071 -0.70130 -0.00004 -0.01898 -0.00316 -0.02184 -0.72313 D2072 -2.58969 0.00009 -0.00853 0.00025 -0.00841 -2.59810 D2073 2.90500 0.00005 -0.01542 -0.00101 -0.01698 2.88802 D2074 -1.50018 0.00003 -0.02857 -0.00471 -0.03293 -1.53310 D2075 0.08146 -0.00004 -0.01064 -0.00291 -0.01359 0.06787 D2076 -1.80693 0.00010 -0.00019 0.00050 -0.00017 -1.80710 D2077 -2.59543 0.00006 -0.00708 -0.00076 -0.00873 -2.60416 D2078 -0.71742 0.00003 -0.02023 -0.00446 -0.02468 -0.74210 D2079 2.65008 -0.00015 -0.01502 -0.00269 -0.01620 2.63389 D2080 0.76169 -0.00001 -0.00457 0.00072 -0.00278 0.75892 D2081 -0.02680 -0.00005 -0.01146 -0.00054 -0.01134 -0.03815 D2082 1.85120 -0.00007 -0.02461 -0.00424 -0.02729 1.82392 D2083 1.84420 -0.00015 -0.01385 -0.00187 -0.01459 1.82961 D2084 -0.04419 -0.00001 -0.00341 0.00154 -0.00117 -0.04535 D2085 -0.83268 -0.00005 -0.01029 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-1.85043 D2767 -1.92812 -0.00032 -0.09972 -0.02063 -0.11859 -2.04671 D2768 -2.88061 -0.00019 -0.08514 -0.01677 -0.09822 -2.97883 D2769 1.57179 0.00000 -0.02775 -0.00668 -0.03316 1.53863 D2770 0.03665 -0.00005 -0.01126 -0.00155 -0.01251 0.02414 D2771 0.96781 0.00001 -0.01660 -0.00312 -0.02078 0.94702 D2772 -0.88135 0.00006 -0.00105 0.00087 0.00146 -0.87990 D2773 0.04981 0.00012 -0.00639 -0.00070 -0.00682 0.04299 D2774 0.75903 0.00005 0.02801 0.00501 0.03332 0.79236 D2775 -0.15926 -0.00011 0.02475 0.00530 0.03062 -0.12863 D2776 -0.88587 0.00004 0.02545 0.00563 0.03153 -0.85434 D2777 0.70899 -0.00002 0.01558 0.00199 0.01734 0.72633 D2778 -1.31437 0.00001 0.01515 0.00687 0.02280 -1.29157 D2779 1.28896 0.00009 0.04922 0.00736 0.05855 1.34751 D2780 0.37067 -0.00008 0.04597 0.00766 0.05585 0.42652 D2781 -0.35594 0.00008 0.04666 0.00798 0.05676 -0.29918 D2782 1.23891 0.00002 0.03679 0.00434 0.04257 1.28148 D2783 -0.78445 0.00005 0.03636 0.00922 0.04803 -0.73642 D2784 1.63651 -0.00003 0.01034 0.00112 0.01116 1.64767 D2785 0.71822 -0.00019 0.00708 0.00141 0.00846 0.72668 D2786 -0.00839 -0.00004 0.00778 0.00174 0.00937 0.00098 D2787 1.58647 -0.00010 -0.00209 -0.00190 -0.00482 1.58165 D2788 -0.43689 -0.00007 -0.00252 0.00298 0.00064 -0.43625 D2789 -1.06980 -0.00007 -0.02018 -0.00302 -0.02384 -1.09364 D2790 -1.98809 -0.00024 -0.02343 -0.00273 -0.02654 -2.01464 D2791 -2.71470 -0.00008 -0.02274 -0.00240 -0.02563 -2.74034 D2792 -1.11985 -0.00014 -0.03261 -0.00604 -0.03982 -1.15967 D2793 3.13998 -0.00011 -0.03304 -0.00116 -0.03436 3.10561 D2794 -0.39639 0.00003 0.00193 -0.00176 -0.00085 -0.39724 D2795 -1.31468 -0.00013 -0.00132 -0.00146 -0.00355 -1.31823 D2796 -2.04129 0.00003 -0.00062 -0.00114 -0.00264 -2.04393 D2797 -0.44644 -0.00004 -0.01050 -0.00478 -0.01683 -0.46327 D2798 -2.46980 0.00000 -0.01092 0.00010 -0.01137 -2.48117 D2799 -1.59328 -0.00001 -0.01953 -0.00387 -0.02501 -1.61829 D2800 -0.55965 0.00013 -0.00722 0.00094 -0.00694 -0.56659 D2801 -1.55486 -0.00006 -0.01167 -0.00019 -0.01327 -1.56814 D2802 0.56456 -0.00003 -0.01473 -0.00490 -0.02071 0.54385 D2803 0.06080 -0.00002 -0.02042 -0.00549 -0.02686 0.03394 D2804 -1.25136 0.00000 -0.03620 -0.00684 -0.04447 -1.29583 D2805 -0.21773 0.00015 -0.02388 -0.00204 -0.02641 -0.24413 D2806 -1.21294 -0.00005 -0.02834 -0.00317 -0.03274 -1.24568 D2807 0.90649 -0.00002 -0.03140 -0.00787 -0.04018 0.86631 D2808 0.40273 -0.00001 -0.03708 -0.00846 -0.04633 0.35640 D2809 -0.75974 -0.00002 -0.00226 0.00006 -0.00298 -0.76271 D2810 0.27389 0.00013 0.01005 0.00486 0.01509 0.28899 D2811 -0.72131 -0.00006 0.00560 0.00373 0.00875 -0.71256 D2812 1.39811 -0.00003 0.00254 -0.00097 0.00132 1.39943 D2813 0.89435 -0.00003 -0.00315 -0.00156 -0.00483 0.88952 D2814 0.39332 0.00003 0.00888 0.00420 0.01358 0.40690 D2815 1.42695 0.00018 0.02119 0.00900 0.03165 1.45860 D2816 0.43174 -0.00002 0.01673 0.00787 0.02531 0.45705 D2817 2.55116 0.00001 0.01367 0.00317 0.01788 2.56904 D2818 2.04741 0.00002 0.00799 0.00258 0.01173 2.05913 D2819 1.07490 0.00002 0.01859 0.00456 0.02386 1.09876 D2820 2.10853 0.00017 0.03090 0.00936 0.04193 2.15046 D2821 1.11332 -0.00002 0.02644 0.00823 0.03559 1.14891 D2822 -3.05044 0.00000 0.02338 0.00353 0.02816 -3.02229 D2823 2.72899 0.00001 0.01770 0.00294 0.02200 2.75099 D2824 -0.10703 -0.00007 -0.03175 -0.00523 -0.03799 -0.14502 D2825 0.85396 -0.00001 -0.04022 -0.00781 -0.05077 0.80319 D2826 -0.93564 0.00000 -0.05349 -0.00726 -0.05958 -0.99522 D2827 0.02536 0.00006 -0.06196 -0.00984 -0.07236 -0.04700 D2828 -0.84114 0.00008 -0.01461 -0.00016 -0.01464 -0.85578 D2829 0.11985 0.00014 -0.02308 -0.00273 -0.02742 0.09243 D2830 1.94195 0.00010 0.08570 0.01916 0.10967 2.05162 D2831 2.90294 0.00016 0.07723 0.01659 0.09689 2.99983 D2832 0.93791 0.00002 0.00102 0.00373 0.00624 0.94415 D2833 1.89891 0.00008 -0.00745 0.00116 -0.00655 1.89236 D2834 -0.21805 0.00011 0.03625 0.00711 0.04381 -0.17425 D2835 -1.37747 -0.00005 0.00628 -0.00034 0.00568 -1.37179 D2836 0.12436 0.00007 0.02097 0.00350 0.02357 0.14793 D2837 0.44522 0.00008 0.03233 0.00443 0.03590 0.48112 D2838 -1.73199 -0.00001 0.00331 0.00260 0.00593 -1.72606 D2839 0.93542 0.00005 0.01262 0.00081 0.01255 0.94797 D2840 0.46993 0.00000 0.03895 0.00369 0.04368 0.51361 D2841 -0.68948 -0.00015 0.00898 -0.00377 0.00555 -0.68393 D2842 0.81234 -0.00004 0.02367 0.00007 0.02344 0.83578 D2843 1.13320 -0.00002 0.03502 0.00101 0.03577 1.16897 D2844 -1.04400 -0.00011 0.00600 -0.00083 0.00580 -1.03820 D2845 1.62340 -0.00006 0.01531 -0.00261 0.01242 1.63583 D2846 0.00084 0.00006 0.00961 0.00261 0.01231 0.01315 D2847 2.89940 -0.00003 0.00316 -0.00246 0.00112 2.90053 D2848 2.25316 -0.00014 -0.00577 -0.00176 -0.00579 2.24737 D2849 0.89520 0.00018 0.10276 0.02496 0.12519 1.02039 D2850 1.17324 0.00000 0.00783 0.00060 0.00875 1.18200 D2851 -1.17399 0.00008 0.01669 0.00408 0.02092 -1.15307 D2852 1.72457 -0.00002 0.01023 -0.00099 0.00974 1.73431 D2853 1.07833 -0.00013 0.00131 -0.00029 0.00283 1.08116 D2854 -0.27963 0.00019 0.10984 0.02642 0.13380 -0.14583 D2855 -0.00158 0.00001 0.01491 0.00207 0.01737 0.01578 D2856 -2.24640 0.00009 0.00907 0.00301 0.01207 -2.23433 D2857 0.65216 0.00000 0.00261 -0.00206 0.00089 0.65305 D2858 0.00592 -0.00012 -0.00631 -0.00136 -0.00602 -0.00010 D2859 -1.35204 0.00020 0.10222 0.02536 0.12495 -1.22709 D2860 -1.07400 0.00002 0.00729 0.00100 0.00852 -1.06548 D2861 -2.90494 0.00013 0.00737 0.00348 0.01061 -2.89433 D2862 -0.00637 0.00004 0.00091 -0.00159 -0.00058 -0.00695 D2863 -0.65262 -0.00007 -0.00801 -0.00089 -0.00749 -0.66011 D2864 -2.01058 0.00025 0.10052 0.02583 0.12349 -1.88709 D2865 -1.73253 0.00007 0.00559 0.00147 0.00705 -1.72548 D2866 -0.71364 0.00006 -0.00465 -0.00232 -0.00664 -0.72028 D2867 2.18492 -0.00003 -0.01111 -0.00739 -0.01783 2.16710 D2868 1.53868 -0.00014 -0.02003 -0.00669 -0.02474 1.51394 D2869 0.18072 0.00018 0.08850 0.02003 0.10624 0.28696 D2870 0.45877 0.00000 -0.00643 -0.00433 -0.01020 0.44857 D2871 1.79461 -0.00005 -0.01548 0.00237 -0.01246 1.78216 D2872 0.30029 -0.00012 -0.04253 -0.00652 -0.04951 0.25078 D2873 -0.29651 -0.00013 -0.05945 -0.00801 -0.06773 -0.36424 D2874 1.44829 0.00008 0.01160 0.00498 0.01652 1.46481 D2875 0.85150 0.00007 -0.00532 0.00349 -0.00171 0.84979 D2876 -0.11250 -0.00002 -0.01093 -0.00126 -0.01254 -0.12504 D2877 -0.70929 -0.00003 -0.02785 -0.00275 -0.03077 -0.74006 D2878 -0.42967 -0.00008 -0.02425 -0.00083 -0.02499 -0.45465 D2879 -1.02646 -0.00009 -0.04117 -0.00233 -0.04321 -1.06967 D2880 -0.93075 0.00014 0.01075 0.00394 0.01274 -0.91801 D2881 -1.52754 0.00013 -0.00617 0.00244 -0.00548 -1.53303 D2882 1.78740 0.00011 0.01215 0.00254 0.01286 1.80026 D2883 1.19061 0.00009 -0.00477 0.00104 -0.00537 1.18524 D2884 -1.49845 0.00005 0.01804 0.00465 0.02157 -1.47688 D2885 0.04933 0.00002 -0.00691 -0.00231 -0.01067 0.03866 D2886 0.83367 -0.00011 -0.00014 -0.00094 -0.00279 0.83088 D2887 1.66814 -0.00020 -0.01628 -0.00393 -0.01967 1.64848 D2888 0.81550 -0.00007 0.01334 -0.00067 0.01013 0.82563 D2889 2.44889 -0.00012 -0.02236 -0.00697 -0.02918 2.41971 D2890 -0.71180 -0.00003 -0.02932 -0.00556 -0.03441 -0.74622 D2891 0.07254 -0.00016 -0.02255 -0.00419 -0.02654 0.04600 D2892 0.90701 -0.00024 -0.03869 -0.00718 -0.04341 0.86360 D2893 0.05436 -0.00011 -0.00907 -0.00392 -0.01361 0.04075 D2894 1.68775 -0.00016 -0.04477 -0.01022 -0.05293 1.63482 D2895 -1.69419 0.00024 0.03541 0.00861 0.04272 -1.65146 D2896 -0.90984 0.00012 0.04218 0.00998 0.05060 -0.85925 D2897 -0.07537 0.00003 0.02604 0.00699 0.03372 -0.04165 D2898 -0.92802 0.00016 0.05566 0.01025 0.06352 -0.86450 D2899 0.70537 0.00011 0.01996 0.00395 0.02421 0.72958 D2900 -0.83621 0.00015 0.00963 0.00298 0.01189 -0.82432 D2901 -0.05187 0.00003 0.01640 0.00435 0.01976 -0.03211 D2902 0.78260 -0.00006 0.00026 0.00136 0.00289 0.78549 D2903 -0.07004 0.00007 0.02988 0.00462 0.03269 -0.03735 D2904 1.56335 0.00002 -0.00582 -0.00168 -0.00663 1.55672 D2905 -2.45120 0.00020 0.02521 0.00723 0.03193 -2.41927 D2906 -1.66686 0.00008 0.03198 0.00859 0.03980 -1.62705 D2907 -0.83239 -0.00001 0.01584 0.00561 0.02293 -0.80946 D2908 -1.68503 0.00012 0.04546 0.00887 0.05273 -1.63230 D2909 -0.05164 0.00007 0.00976 0.00257 0.01341 -0.03823 D2910 -0.25142 0.00021 0.04183 0.00500 0.04420 -0.20722 D2911 -1.44747 -0.00006 0.00745 -0.00207 0.00398 -1.44348 D2912 0.87047 -0.00001 0.02442 0.00269 0.02737 0.89783 D2913 0.42820 -0.00001 0.02265 -0.00024 0.02429 0.45249 D2914 0.09138 0.00005 0.02449 0.00373 0.02748 0.11886 D2915 -1.76695 -0.00009 0.00415 -0.00102 0.00330 -1.76364 D2916 0.39939 0.00018 0.04143 0.00101 0.03914 0.43853 D2917 -0.79665 -0.00009 0.00705 -0.00606 -0.00108 -0.79773 D2918 1.52128 -0.00004 0.02402 -0.00130 0.02231 1.54359 D2919 1.07902 -0.00003 0.02225 -0.00423 0.01923 1.09825 D2920 0.74219 0.00002 0.02409 -0.00026 0.02242 0.76461 D2921 -1.11613 -0.00012 0.00375 -0.00501 -0.00175 -1.11788 D2922 1.51728 -0.00005 0.02614 0.00687 0.03277 1.55006 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.679194 0.001800 NO RMS Displacement 0.028631 0.001200 NO Predicted change in Energy=-3.050432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.388364 2.721930 -3.173871 2 34 0 -1.579240 2.928154 -3.775366 3 48 0 -1.661109 4.875985 -1.738348 4 48 0 -1.325337 0.419667 -2.601624 5 34 0 -4.610571 5.074256 -1.912107 6 34 0 -5.366709 0.257057 -2.760454 7 48 0 -4.365240 4.060564 0.594773 8 48 0 -4.847844 -0.163589 0.015028 9 34 0 -1.560453 4.692106 1.007109 10 34 0 -1.995299 -0.045381 0.048200 11 48 0 -1.393856 2.070137 1.816569 12 34 0 -5.518084 1.939268 1.746272 13 48 0 -4.312944 1.117252 4.069431 14 34 0 -5.323815 -2.751904 0.893864 15 34 0 -1.630938 1.780749 4.505673 16 48 0 -1.281327 -2.619554 1.003915 17 48 0 -1.467072 -0.892562 4.914794 18 34 0 -1.472059 -3.275892 3.645216 19 34 0 -4.431989 -1.102097 5.494305 20 48 0 -4.237797 -2.664948 3.401875 21 48 0 -4.015985 -4.271256 -0.904604 22 34 0 -1.264322 -4.820348 -0.616978 23 48 0 -1.427077 -3.962719 -3.231171 24 34 0 -3.908203 -4.386551 -3.569599 25 48 0 -4.049677 -1.774876 -3.969458 26 34 0 -1.274639 -1.522731 -4.539549 27 48 0 1.431576 3.196460 -3.472386 28 34 0 4.258813 3.209476 -3.857372 29 48 0 4.076893 4.694099 -1.667429 30 48 0 4.456462 0.656577 -2.824553 31 34 0 1.240908 5.542246 -1.937245 32 34 0 1.529164 0.486048 -2.566410 33 48 0 1.384806 4.620562 0.642125 34 48 0 2.012413 0.060860 0.017706 35 34 0 4.264785 4.909910 0.987642 36 34 0 4.901817 0.132289 -0.007122 37 48 0 4.576992 2.342930 1.774843 38 34 0 1.459903 2.068463 1.734865 39 48 0 1.770717 1.403232 4.383270 40 34 0 1.562495 -2.439996 0.950603 41 34 0 4.506976 1.916207 4.537962 42 48 0 4.682164 -2.543312 0.911682 43 48 0 4.559039 -0.718541 4.638581 44 34 0 4.633691 -3.144176 3.619096 45 34 0 1.425732 -0.962812 5.656787 46 48 0 1.861604 -2.737581 3.655847 47 48 0 1.748438 -4.445230 -0.946650 48 34 0 4.559462 -4.739126 -0.724325 49 48 0 4.375661 -3.608793 -3.166600 50 34 0 1.509003 -4.420885 -3.668234 51 48 0 1.613052 -1.743246 -4.317434 52 34 0 4.399541 -1.457108 -4.647621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055641 0.0049249 0.0049021 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9032.5376996073 Hartrees. Warning! Se atom 24 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31678 LenP2D= 65774. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.92420905 A.U. after 13 cycles Convg = 0.5960D-08 -V/T = 2.3047 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31678 LenP2D= 65774. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001420391 0.000777478 0.005081553 2 34 0.002408034 0.002473512 0.002091764 3 48 -0.004969092 -0.001653876 -0.001997452 4 48 0.001988827 -0.002407327 0.002673413 5 34 0.001947030 0.002819722 0.004870175 6 34 -0.002556664 0.001017775 -0.000953108 7 48 -0.002220680 -0.003623621 0.002603036 8 48 0.000099890 -0.002780002 0.002137400 9 34 0.000983233 0.000508675 -0.004566561 10 34 0.000194252 0.001440583 -0.001663116 11 48 -0.003231032 0.000576325 0.002243769 12 34 0.001383887 0.002852507 -0.000414231 13 48 0.000869808 -0.005657999 -0.000661652 14 34 -0.001171668 0.002661104 -0.001651893 15 34 0.001614688 -0.003557869 0.000989866 16 48 0.002099235 -0.000928242 0.002427633 17 48 0.002674831 0.005709014 0.000459970 18 34 -0.004366260 -0.001823451 -0.000223550 19 34 0.004044637 0.003412114 0.000147991 20 48 -0.007122467 -0.001248019 0.002471570 21 48 0.004314123 0.004383718 0.001360684 22 34 0.002263011 0.003571090 -0.000903149 23 48 -0.000796613 0.000351097 0.036743594 24 34 -0.012209907 0.000111195 -0.035699321 25 48 0.006152326 -0.005532987 0.000499284 26 34 0.001954150 -0.003886335 -0.004063873 27 48 0.001577685 0.001732206 -0.001168050 28 34 -0.000190029 -0.000066132 -0.001599352 29 48 0.001564386 0.001673433 0.000253977 30 48 -0.002054255 0.000598860 0.000598296 31 34 -0.004485926 0.000998899 -0.003572331 32 34 0.001324930 -0.004669289 -0.003112698 33 48 0.001882771 -0.001183785 0.003362588 34 48 0.000782216 0.002615859 0.004145124 35 34 -0.000340956 -0.004378315 -0.002597405 36 34 0.000688684 -0.001132639 0.000118691 37 48 -0.001187016 0.002755516 -0.001582550 38 34 0.000468647 0.001378291 -0.001625225 39 48 0.000548862 0.001537525 -0.002797926 40 34 0.001545249 -0.000760280 0.000473955 41 34 -0.001657051 -0.000776097 0.001856713 42 48 -0.000999270 0.000136971 -0.000783883 43 48 0.000797658 0.000160513 -0.000865387 44 34 0.001033332 -0.000181505 0.001284754 45 34 -0.000296797 -0.001807886 -0.000415231 46 48 0.000953053 0.001809037 -0.003443001 47 48 -0.003455302 0.000562271 -0.000950373 48 34 -0.000279691 -0.004331907 -0.000183901 49 48 0.000525857 0.008587999 -0.001974558 50 34 0.000930570 -0.000313140 -0.000962547 51 48 0.000235536 0.001090081 0.000312363 52 34 0.002318888 -0.005602668 0.001224164 ------------------------------------------------------------------- Cartesian Forces: Max 0.036743594 RMS 0.004905347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006871624 RMS 0.000516299 Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 DE= -1.03D-03 DEPred=-3.05D-03 R= 3.38D-01 Trust test= 3.38D-01 RLast= 3.00D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00323 0.00699 0.00992 0.01148 0.01236 Eigenvalues --- 0.01254 0.01326 0.01353 0.01394 0.01449 Eigenvalues --- 0.01562 0.01623 0.01711 0.01796 0.01827 Eigenvalues --- 0.01883 0.02002 0.02012 0.02058 0.02105 Eigenvalues --- 0.02113 0.02144 0.02188 0.02248 0.02261 Eigenvalues --- 0.02341 0.02372 0.02464 0.02497 0.02524 Eigenvalues --- 0.02586 0.02632 0.02682 0.02735 0.02797 Eigenvalues --- 0.02903 0.02955 0.03054 0.03113 0.03172 Eigenvalues --- 0.03227 0.03324 0.03528 0.03557 0.03568 Eigenvalues --- 0.03645 0.03683 0.03779 0.03815 0.03839 Eigenvalues --- 0.03894 0.03931 0.04007 0.04091 0.04385 Eigenvalues --- 0.04510 0.04613 0.04687 0.04716 0.04879 Eigenvalues --- 0.05010 0.05080 0.05253 0.05402 0.05485 Eigenvalues --- 0.05569 0.05642 0.05772 0.05911 0.06021 Eigenvalues --- 0.06240 0.06333 0.06437 0.06713 0.06913 Eigenvalues --- 0.06987 0.07769 0.08099 0.08876 0.10193 Eigenvalues --- 0.11457 0.12181 0.12384 0.12668 0.13164 Eigenvalues --- 0.13628 0.13758 0.14038 0.14417 0.14661 Eigenvalues --- 0.14919 0.15205 0.15686 0.15900 0.16382 Eigenvalues --- 0.16835 0.17183 0.17364 0.17643 0.17777 Eigenvalues --- 0.18308 0.18437 0.18881 0.19207 0.19382 Eigenvalues --- 0.19651 0.20122 0.20238 0.20471 0.20746 Eigenvalues --- 0.21275 0.21734 0.21753 0.22106 0.22195 Eigenvalues --- 0.22462 0.22678 0.22961 0.23227 0.23606 Eigenvalues --- 0.24027 0.24339 0.24593 0.25001 0.25129 Eigenvalues --- 0.25761 0.25945 0.26024 0.26468 0.26731 Eigenvalues --- 0.27134 0.27493 0.27682 0.27909 0.27994 Eigenvalues --- 0.28669 0.28827 0.28963 0.29171 0.29792 Eigenvalues --- 0.29865 0.30190 0.30501 0.31359 0.31400 Eigenvalues --- 0.31602 0.32067 0.34612 0.35438 0.49970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.00705337D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.35895 0.84913 -0.77709 0.22970 0.33932 Iteration 1 RMS(Cart)= 0.01755601 RMS(Int)= 0.00360909 Iteration 2 RMS(Cart)= 0.00073753 RMS(Int)= 0.00144108 Iteration 3 RMS(Cart)= 0.00007332 RMS(Int)= 0.00143423 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00143421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.44277 -0.00184 0.02786 -0.01863 0.00942 5.45219 R2 7.10562 -0.00229 -0.11604 0.01001 -0.10755 6.99807 R3 7.32132 -0.00251 -0.03123 -0.00026 -0.03106 7.29026 R4 5.06181 0.00022 -0.00513 0.00282 -0.00628 5.05553 R5 5.07196 0.00227 -0.02331 0.01142 -0.01181 5.06015 R6 7.55776 -0.00107 -0.15496 0.03878 -0.11735 7.44041 R7 8.17324 -0.00004 -0.06531 0.01875 -0.04622 8.12702 R8 8.65340 -0.00057 0.02395 -0.01938 0.00305 8.65645 R9 5.32829 -0.00141 -0.02522 -0.00254 -0.02836 5.29992 R10 5.25556 -0.00146 -0.01992 0.00054 -0.02009 5.23547 R11 5.74079 -0.00124 -0.08760 0.01900 -0.06884 5.67195 R12 8.60121 -0.00124 -0.05429 0.00205 -0.05102 8.55019 R13 6.92287 -0.00149 -0.07731 0.01532 -0.06234 6.86053 R14 5.20326 0.00028 -0.00190 -0.00032 -0.00291 5.20035 R15 8.57312 -0.00011 -0.10352 0.01916 -0.08342 8.48970 R16 7.41399 -0.00115 0.05442 -0.02285 0.03449 7.44848 R17 5.63923 -0.00161 0.02099 -0.02341 -0.00480 5.63443 R18 7.32119 -0.00048 0.13763 -0.05217 0.08439 7.40559 R19 8.36513 0.00048 -0.00229 0.00143 -0.00045 8.36468 R20 5.23924 0.00068 -0.02705 0.00622 -0.02020 5.21904 R21 8.91366 -0.00028 -0.04102 0.00195 -0.03849 8.87517 R22 8.91156 0.00070 -0.07790 0.00953 -0.06627 8.84529 R23 8.36873 0.00022 -0.10806 0.02873 -0.07501 8.29372 R24 7.09818 0.00417 0.12541 -0.02543 0.09767 7.19585 R25 5.18592 -0.00034 -0.01305 0.00699 -0.00887 5.17705 R26 7.57528 -0.00060 -0.02815 0.00616 -0.02225 7.55303 R27 5.39610 -0.00053 0.02016 -0.01511 0.00288 5.39897 R28 8.04638 0.00035 0.00279 -0.00045 0.00171 8.04808 R29 7.61921 0.00094 0.14099 -0.04113 0.10221 7.72143 R30 5.13095 -0.00253 -0.00592 -0.00344 -0.01165 5.11930 R31 5.39465 0.00029 -0.02736 0.00986 -0.01897 5.37569 R32 5.11450 -0.00179 0.01116 -0.00850 0.00353 5.11803 R33 8.10877 0.00031 -0.10447 0.02525 -0.07870 8.03007 R34 5.48857 -0.00245 -0.03877 -0.00113 -0.04189 5.44668 R35 7.14199 -0.00149 0.04788 -0.01922 0.03118 7.17317 R36 5.05476 0.00084 -0.02271 0.01164 -0.01033 5.04443 R37 8.60584 -0.00038 0.01736 -0.01331 0.00441 8.61026 R38 5.39552 -0.00017 0.04515 -0.02119 0.02366 5.41917 R39 8.48592 0.00082 -0.01069 -0.00138 -0.01357 8.47235 R40 5.30082 0.00084 -0.00945 0.00305 -0.00717 5.29365 R41 8.09828 0.00048 -0.07912 0.01742 -0.06090 8.03738 R42 5.24319 0.00218 -0.00279 0.00765 0.00405 5.24724 R43 8.39381 0.00049 0.00102 0.00512 0.00712 8.40093 R44 8.03960 0.00050 -0.06750 0.02253 -0.04300 7.99660 R45 8.10837 0.00081 -0.06928 0.01718 -0.05011 8.05825 R46 8.26081 0.00032 -0.10124 0.02188 -0.07790 8.18292 R47 5.19510 0.00007 -0.03923 0.01402 -0.02702 5.16808 R48 5.33301 0.00022 -0.03823 0.00824 -0.02981 5.30319 R49 5.36147 -0.00008 -0.05384 0.01059 -0.04235 5.31911 R50 7.19697 -0.00080 0.12712 -0.04830 0.07589 7.27286 R51 5.13061 -0.00058 0.00047 0.00070 -0.00223 5.12838 R52 8.99682 -0.00004 -0.06552 0.00739 -0.05653 8.94029 R53 8.10204 0.00049 -0.03891 0.00772 -0.02853 8.07352 R54 7.46500 -0.00029 0.05175 -0.01705 0.03014 7.49514 R55 8.21015 -0.00037 0.04615 -0.01961 0.02877 8.23892 R56 5.39503 -0.00082 0.01783 -0.01473 0.00211 5.39714 R57 7.80236 -0.00038 0.14777 -0.05019 0.09909 7.90145 R58 5.18389 -0.00136 0.00213 -0.00520 -0.00330 5.18060 R59 5.28573 -0.00029 0.05700 -0.02385 0.03171 5.31743 R60 6.77487 0.00038 0.22782 -0.06930 0.15553 6.93040 R61 4.98900 0.00153 -0.02438 0.01742 -0.01015 4.97885 R62 7.25918 0.00158 -0.13474 0.04500 -0.08085 7.17833 R63 5.16733 0.00108 -0.01469 0.00200 -0.01120 5.15613 R64 5.08941 -0.00081 0.00449 -0.00370 0.00220 5.09161 R65 5.12002 0.00150 -0.02879 0.01224 -0.02072 5.09929 R66 8.08661 0.00021 -0.06424 0.01716 -0.04481 8.04180 R67 5.15574 -0.00194 -0.01154 0.00097 -0.01483 5.14091 R68 7.19412 -0.00125 0.13146 -0.04666 0.08464 7.27876 R69 7.03245 0.00436 0.15954 -0.03314 0.12391 7.15636 R70 5.16524 -0.00067 -0.00892 0.00602 -0.00699 5.15825 R71 8.40053 0.00011 -0.10567 0.03139 -0.07204 8.32849 R72 8.23842 0.00041 0.03726 -0.01644 0.02112 8.25953 R73 5.38569 0.00053 0.04855 -0.02195 0.02661 5.41230 R74 7.77426 0.00005 0.14500 -0.04640 0.09853 7.87279 R75 7.63348 0.00115 0.17586 -0.05058 0.12596 7.75944 R76 5.10300 0.00161 -0.02146 0.00980 -0.01811 5.08489 R77 6.84154 0.00047 0.19748 -0.06537 0.12971 6.97125 R78 7.56751 -0.00067 0.04968 -0.01844 0.03130 7.59882 R79 5.64513 -0.00113 -0.01070 -0.00832 -0.01833 5.62680 R80 7.57522 -0.00058 0.04337 -0.01921 0.02507 7.60029 R81 5.37220 -0.00065 0.02464 -0.01451 0.01081 5.38301 R82 4.94895 0.00329 0.00668 0.00662 0.01172 4.96066 R83 8.69586 -0.00052 0.03384 -0.02667 0.00670 8.70256 R84 5.33019 0.00363 0.04365 -0.01233 0.03030 5.36050 R85 6.60338 0.00638 0.17564 0.00732 0.17625 6.77964 R86 5.04494 0.00644 -0.02162 0.02084 0.00388 5.04882 R87 7.47013 0.00315 -0.21429 0.07503 -0.13291 7.33721 R88 5.20825 0.00136 -0.06311 0.01994 -0.04985 5.15840 R89 6.60317 0.00640 0.16885 0.01395 0.17875 6.78191 R90 5.23990 0.00123 -0.06281 0.01790 -0.05003 5.18988 R91 7.44843 -0.00164 0.05906 -0.03899 0.01893 7.46736 R92 5.67595 -0.00145 -0.00508 -0.01284 -0.01827 5.65768 R93 7.40339 -0.00155 0.02855 -0.03004 -0.00409 7.39930 R94 5.00001 0.00687 -0.01853 0.02187 0.00616 5.00618 R95 5.37474 0.00318 0.02789 -0.01006 0.01693 5.39168 R96 5.39207 -0.00045 -0.01181 -0.00191 -0.01399 5.37808 R97 6.68079 -0.00030 0.05718 -0.01310 0.04450 6.72528 R98 7.56378 -0.00010 0.03291 -0.00943 0.02036 7.58414 R99 5.31000 -0.00193 -0.03076 -0.00041 -0.03083 5.27917 R100 5.40364 -0.00123 -0.04526 -0.00117 -0.03696 5.36668 R101 8.22833 -0.00034 0.03976 -0.02070 0.02320 8.25154 R102 8.93385 -0.00015 -0.06733 0.01089 -0.05503 8.87882 R103 9.47651 -0.00016 -0.06010 0.00206 -0.05593 9.42058 R104 5.01153 -0.00005 0.00786 -0.00509 0.00150 5.01304 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1.01253 D1744 0.57958 -0.00043 0.05924 -0.02225 0.03963 0.61921 D1745 0.93139 -0.00088 0.08055 -0.03489 0.04875 0.98015 D1746 -1.22296 -0.00039 0.04606 -0.01765 0.03236 -1.19060 D1747 1.58324 -0.00038 0.05049 -0.01976 0.03429 1.61754 D1748 -0.52993 -0.00024 0.06623 -0.02283 0.04332 -0.48660 D1749 -0.17812 -0.00069 0.08754 -0.03548 0.05245 -0.12567 D1750 -2.33247 -0.00020 0.05305 -0.01823 0.03605 -2.29642 D1751 0.47373 -0.00019 0.05748 -0.02035 0.03799 0.51172 D1752 -1.98868 0.00017 0.01026 -0.00519 0.00599 -1.98269 D1753 -1.63686 -0.00028 0.03157 -0.01783 0.01511 -1.62176 D1754 2.49197 0.00021 -0.00292 -0.00059 -0.00129 2.49068 D1755 -0.98501 0.00022 0.00151 -0.00270 0.00065 -0.98437 D1756 -1.67273 -0.00014 0.02346 -0.00965 0.01394 -1.65879 D1757 -1.32092 -0.00059 0.04477 -0.02230 0.02307 -1.29786 D1758 2.80791 -0.00010 0.01028 -0.00505 0.00667 2.81458 D1759 -0.66907 -0.00009 0.01471 -0.00717 0.00861 -0.66047 D1760 -0.59505 0.00006 0.00348 -0.00174 0.00207 -0.59298 D1761 -1.55103 0.00006 0.00998 -0.00372 0.00638 -1.54465 D1762 -1.64754 -0.00003 0.01054 -0.00400 0.00637 -1.64117 D1763 -1.00738 0.00007 0.02172 -0.00628 0.01551 -0.99187 D1764 3.03711 0.00030 0.01912 -0.00563 0.01218 3.04930 D1765 -2.96517 0.00003 -0.00113 -0.00157 -0.00263 -2.96780 D1766 -0.79268 0.00013 0.00648 -0.00326 0.00469 -0.78799 D1767 -1.74866 0.00014 0.01298 -0.00524 0.00900 -1.73966 D1768 -1.84517 0.00005 0.01354 -0.00552 0.00899 -1.83617 D1769 -1.20501 0.00015 0.02471 -0.00780 0.01814 -1.18687 D1770 2.83948 0.00038 0.02212 -0.00715 0.01481 2.85429 D1771 3.12038 0.00011 0.00187 -0.00309 0.00000 3.12038 D1772 1.04586 -0.00010 -0.00678 0.00065 -0.00598 1.03988 D1773 0.08988 -0.00010 -0.00028 -0.00134 -0.00167 0.08821 D1774 -0.00663 -0.00019 0.00028 -0.00161 -0.00168 -0.00830 D1775 0.63353 -0.00008 0.01146 -0.00389 0.00747 0.64100 D1776 -1.60516 0.00014 0.00886 -0.00324 0.00414 -1.60102 D1777 -1.32426 -0.00013 -0.01139 0.00082 -0.01067 -1.33493 D1778 1.61457 -0.00046 -0.02250 0.00466 -0.01732 1.59725 D1779 0.65859 -0.00045 -0.01600 0.00267 -0.01301 0.64558 D1780 0.56208 -0.00054 -0.01544 0.00239 -0.01302 0.54906 D1781 1.20224 -0.00044 -0.00426 0.00011 -0.00388 1.19836 D1782 -1.03645 -0.00021 -0.00686 0.00077 -0.00720 -1.04366 D1783 -0.75555 -0.00049 -0.02711 0.00482 -0.02201 -0.77757 D1784 0.60177 0.00006 -0.05162 0.01555 -0.03593 0.56584 D1785 -0.35422 0.00007 -0.04512 0.01356 -0.03162 -0.38583 D1786 -0.45072 -0.00002 -0.04456 0.01329 -0.03163 -0.48235 D1787 0.18944 0.00008 -0.03338 0.01101 -0.02248 0.16696 D1788 -2.04926 0.00031 -0.03598 0.01166 -0.02581 -2.07507 D1789 -1.76836 0.00004 -0.05623 0.01571 -0.04062 -1.80898 D1790 -0.08070 0.00008 -0.00234 0.00177 -0.00046 -0.08115 D1791 -0.61900 0.00017 -0.01472 0.00504 -0.00914 -0.62815 D1792 0.02892 0.00020 0.02130 -0.00384 0.01796 0.04689 D1793 1.32742 0.00009 0.00249 0.00088 0.00382 1.33124 D1794 1.58248 0.00014 -0.00351 -0.00004 -0.00292 1.57956 D1795 -1.01959 0.00013 0.00915 -0.00156 0.00784 -1.01175 D1796 0.38358 -0.00016 0.03190 -0.01177 0.02011 0.40369 D1797 -0.15473 -0.00007 0.01951 -0.00850 0.01142 -0.14331 D1798 0.49320 -0.00004 0.05553 -0.01738 0.03853 0.53172 D1799 1.79170 -0.00016 0.03673 -0.01266 0.02438 1.81608 D1800 2.04675 -0.00011 0.03072 -0.01358 0.01765 2.06440 D1801 -0.55531 -0.00012 0.04338 -0.01510 0.02840 -0.52691 D1802 -0.63354 0.00021 0.00991 -0.00252 0.00746 -0.62608 D1803 -1.17184 0.00030 -0.00247 0.00074 -0.00123 -1.17307 D1804 -0.52392 0.00033 0.03355 -0.00814 0.02588 -0.49804 D1805 0.77458 0.00021 0.01475 -0.00342 0.01173 0.78631 D1806 1.02964 0.00026 0.00874 -0.00434 0.00500 1.03463 D1807 -1.57243 0.00026 0.02140 -0.00585 0.01575 -1.55668 D1808 1.76759 -0.00038 -0.01587 0.00437 -0.01270 1.75489 D1809 1.22929 -0.00029 -0.02825 0.00764 -0.02139 1.20789 D1810 1.87721 -0.00026 0.00777 -0.00124 0.00572 1.88293 D1811 -3.10748 -0.00037 -0.01104 0.00348 -0.00843 -3.11590 D1812 -2.85242 -0.00033 -0.01704 0.00256 -0.01516 -2.86758 D1813 0.82870 -0.00033 -0.00438 0.00104 -0.00441 0.82429 D1814 1.56415 -0.00005 -0.01204 0.00414 -0.00815 1.55601 D1815 1.02585 0.00004 -0.02442 0.00740 -0.01683 1.00901 D1816 1.67377 0.00007 0.01160 -0.00148 0.01027 1.68405 D1817 2.97227 -0.00004 -0.00721 0.00325 -0.00387 2.96840 D1818 -3.05586 0.00000 -0.01321 0.00232 -0.01061 -3.06646 D1819 0.62526 0.00000 -0.00055 0.00081 0.00015 0.62541 D1820 1.78496 -0.00003 0.00963 -0.00013 0.00906 1.79401 D1821 1.14781 0.00072 0.03632 -0.00235 0.03564 1.18345 D1822 -0.02347 -0.00497 -0.18792 -0.05918 -0.24711 -0.27057 D1823 -0.04379 0.00081 0.00723 0.00282 0.00901 -0.03478 D1824 0.59601 -0.00028 -0.01932 0.00788 -0.01259 0.58343 D1825 -0.04113 0.00046 0.00737 0.00566 0.01399 -0.02714 D1826 -1.21241 -0.00522 -0.21687 -0.05117 -0.26875 -1.48116 D1827 -1.23273 0.00056 -0.02172 0.01083 -0.01264 -1.24537 D1828 -0.01375 -0.00031 0.00201 -0.00024 0.00214 -0.01161 D1829 -0.65090 0.00043 0.02869 -0.00246 0.02872 -0.62218 D1830 -1.82217 -0.00525 -0.19554 -0.05929 -0.25403 -2.07620 D1831 -1.84250 0.00053 -0.00040 0.00271 0.00209 -1.84041 D1832 1.89008 0.00150 0.20909 -0.06073 0.15076 2.04084 D1833 1.25293 0.00224 0.23577 -0.06295 0.17734 1.43027 D1834 0.08166 -0.00345 0.01154 -0.11978 -0.10541 -0.02375 D1835 0.06133 0.00234 0.20668 -0.05778 0.15071 0.21204 D1836 1.92127 -0.00046 -0.02885 0.00541 -0.02302 1.89825 D1837 0.09094 -0.00071 -0.04438 0.00932 -0.03593 0.05500 D1838 -0.38644 -0.00142 -0.09743 0.01901 -0.08329 -0.46972 D1839 1.68438 -0.00035 -0.02770 0.00561 -0.02290 1.66148 D1840 1.93134 0.00011 0.01367 -0.00649 0.00369 1.93503 D1841 0.53080 -0.00138 -0.07848 0.01073 -0.06624 0.46456 D1842 -0.14397 -0.00135 -0.08600 0.01674 -0.07119 -0.21516 D1843 -0.62135 -0.00205 -0.13905 0.02643 -0.11854 -0.73989 D1844 1.44947 -0.00098 -0.06933 0.01303 -0.05816 1.39132 D1845 1.69643 -0.00053 -0.02795 0.00093 -0.03156 1.66487 D1846 0.29590 -0.00202 -0.12010 0.01815 -0.10150 0.19440 D1847 -0.90040 -0.00056 -0.03684 0.00428 -0.03498 -0.93538 D1848 -1.37777 -0.00127 -0.08989 0.01397 -0.08233 -1.46011 D1849 0.69305 -0.00019 -0.02016 0.00057 -0.02195 0.67110 D1850 0.94001 0.00026 0.02121 -0.01153 0.00464 0.94465 D1851 -0.46053 -0.00123 -0.07094 0.00569 -0.06529 -0.52582 D1852 1.83733 0.00087 -0.00139 -0.00973 -0.01048 1.82685 D1853 1.35996 0.00016 -0.05444 -0.00004 -0.05784 1.30212 D1854 -2.85241 0.00124 0.01529 -0.01344 0.00255 -2.84986 D1855 -2.60545 0.00169 0.05666 -0.02554 0.02914 -2.57631 D1856 2.27720 0.00020 -0.03549 -0.00832 -0.04079 2.23641 D1857 0.43567 0.00067 0.02053 -0.00091 0.02016 0.45583 D1858 1.33159 0.00004 0.01213 -0.00090 0.01197 1.34355 D1859 0.00380 0.00017 0.01441 -0.00348 0.01118 0.01498 D1860 2.14557 -0.00063 -0.00525 0.00313 -0.00175 2.14382 D1861 -0.91229 0.00069 0.01067 0.00032 0.01071 -0.90158 D1862 -0.01638 0.00005 0.00227 0.00032 0.00252 -0.01386 D1863 -1.34416 0.00019 0.00455 -0.00225 0.00173 -1.34243 D1864 0.79760 -0.00062 -0.01511 0.00435 -0.01120 0.78640 D1865 -0.01912 0.00019 0.02338 -0.00487 0.01888 -0.00024 D1866 0.87679 -0.00044 0.01498 -0.00486 0.01070 0.88749 D1867 -0.45100 -0.00031 0.01726 -0.00744 0.00991 -0.44109 D1868 1.69077 -0.00111 -0.00240 -0.00083 -0.00302 1.68775 D1869 -1.73941 0.00149 0.03330 -0.00497 0.02857 -1.71084 D1870 -0.84350 0.00086 0.02490 -0.00497 0.02038 -0.82312 D1871 -2.17129 0.00099 0.02717 -0.00754 0.01959 -2.15169 D1872 -0.02952 0.00019 0.00752 -0.00094 0.00666 -0.02286 D1873 0.89583 0.00069 0.04910 -0.00800 0.04463 0.94046 D1874 0.14928 0.00124 0.10771 -0.02287 0.08714 0.23642 D1875 -0.08648 0.00070 0.04201 -0.00820 0.03425 -0.05223 D1876 -1.81926 -0.00081 -0.00294 0.01062 0.00688 -1.81237 D1877 1.37763 0.00123 0.09863 -0.01781 0.08785 1.46548 D1878 0.63108 0.00179 0.15724 -0.03267 0.13036 0.76144 D1879 0.39532 0.00125 0.09155 -0.01801 0.07747 0.47279 D1880 -1.33745 -0.00026 0.04659 0.00082 0.05011 -1.28735 D1881 0.36302 0.00126 0.06509 -0.00310 0.06380 0.42682 D1882 -0.38353 0.00181 0.12370 -0.01796 0.10631 -0.27722 D1883 -0.61930 0.00127 0.05800 -0.00330 0.05342 -0.56588 D1884 -2.35207 -0.00024 0.01305 0.01553 0.02606 -2.32601 D1885 -0.98225 -0.00008 -0.00259 0.00622 0.00903 -0.97322 D1886 -1.72880 0.00048 0.05602 -0.00865 0.05154 -1.67726 D1887 -1.96456 -0.00006 -0.00968 0.00601 -0.00135 -1.96591 D1888 2.58585 -0.00157 -0.05463 0.02484 -0.02871 2.55714 D1889 -0.74991 0.00033 0.02785 -0.00212 0.02882 -0.72109 D1890 -1.49646 0.00088 0.08646 -0.01699 0.07133 -1.42513 D1891 -1.73222 0.00034 0.02076 -0.00233 0.01843 -1.71379 D1892 2.81819 -0.00117 -0.02419 0.01650 -0.00893 2.80926 D1893 1.39608 0.00096 0.04945 -0.00643 0.04370 1.43978 D1894 0.03460 -0.00011 0.00507 -0.00468 0.00015 0.03475 D1895 0.56172 -0.00017 0.02890 -0.01145 0.01713 0.57885 D1896 -0.19051 -0.00016 -0.00567 -0.00389 -0.00966 -0.20017 D1897 0.96231 -0.00021 0.00598 -0.00524 0.00015 0.96246 D1898 -1.67055 0.00025 -0.00414 -0.00099 -0.00523 -1.67578 D1899 -1.40043 -0.00014 -0.00992 -0.00075 -0.01089 -1.41132 D1900 -1.55028 -0.00027 0.00442 0.00006 0.00509 -1.54519 D1901 -1.02316 -0.00033 0.02824 -0.00671 0.02207 -1.00109 D1902 -1.77540 -0.00033 -0.00632 0.00086 -0.00472 -1.78011 D1903 -0.62257 -0.00038 0.00533 -0.00050 0.00509 -0.61748 D1904 3.02775 0.00008 -0.00479 0.00375 -0.00029 3.02746 D1905 -2.98531 -0.00031 -0.01057 0.00399 -0.00595 -2.99126 D1906 -1.74347 0.00022 0.00641 -0.00100 0.00693 -1.73655 D1907 -1.21636 0.00016 0.03024 -0.00777 0.02391 -1.19245 D1908 -1.96859 0.00016 -0.00432 -0.00021 -0.00288 -1.97147 D1909 -0.81576 0.00012 0.00733 -0.00156 0.00693 -0.80884 D1910 2.83456 0.00058 -0.00280 0.00269 0.00155 2.83611 D1911 3.10468 0.00018 -0.00858 0.00293 -0.00411 3.10057 D1912 -0.32827 -0.00090 -0.03472 -0.00183 -0.03573 -0.36400 D1913 0.19884 -0.00096 -0.01089 -0.00860 -0.01874 0.18010 D1914 -0.55339 -0.00095 -0.04545 -0.00103 -0.04553 -0.59892 D1915 0.59944 -0.00100 -0.03380 -0.00239 -0.03572 0.56371 D1916 -2.03342 -0.00054 -0.04393 0.00186 -0.04110 -2.07453 D1917 -1.76331 -0.00093 -0.04971 0.00211 -0.04676 -1.81007 D1918 0.59340 -0.00039 -0.00037 -0.00757 -0.00878 0.58462 D1919 1.12052 -0.00045 0.02345 -0.01434 0.00820 1.12872 D1920 0.36829 -0.00045 -0.01111 -0.00678 -0.01859 0.34970 D1921 1.52111 -0.00049 0.00054 -0.00813 -0.00878 1.51233 D1922 -1.11175 -0.00003 -0.00958 -0.00388 -0.01416 -1.12591 D1923 -0.84163 -0.00043 -0.01536 -0.00364 -0.01982 -0.86145 D1924 -0.97577 0.00020 -0.00766 0.00537 -0.00161 -0.97737 D1925 0.12135 0.00022 -0.02959 0.01704 -0.01286 0.10848 D1926 -0.51235 -0.00014 -0.03042 0.01024 -0.02020 -0.53255 D1927 -0.03516 0.00014 -0.00563 0.00484 -0.00040 -0.03557 D1928 1.37290 0.00007 0.01150 0.00117 0.01275 1.38566 D1929 1.55260 -0.00005 0.01712 0.00161 0.01723 1.56983 D1930 -0.53077 0.00105 0.04724 -0.00269 0.04340 -0.48737 D1931 0.56634 0.00106 0.02532 0.00898 0.03215 0.59849 D1932 -0.06735 0.00071 0.02449 0.00218 0.02481 -0.04254 D1933 0.40983 0.00099 0.04928 -0.00322 0.04460 0.45444 D1934 1.81790 0.00092 0.06640 -0.00689 0.05776 1.87566 D1935 1.99760 0.00079 0.07202 -0.00645 0.06223 2.05984 D1936 -1.51944 0.00049 -0.00155 0.00834 0.00806 -1.51138 D1937 -0.42233 0.00050 -0.02347 0.02001 -0.00320 -0.42553 D1938 -1.05602 0.00015 -0.02430 0.01321 -0.01054 -1.06656 D1939 -0.57884 0.00043 0.00049 0.00780 0.00926 -0.56958 D1940 0.82923 0.00036 0.01761 0.00414 0.02242 0.85165 D1941 1.00893 0.00023 0.02323 0.00458 0.02689 1.03582 D1942 0.64400 0.00029 -0.00902 0.00107 -0.00840 0.63560 D1943 1.74112 0.00030 -0.03095 0.01274 -0.01966 1.72146 D1944 1.10742 -0.00005 -0.03177 0.00594 -0.02700 1.08043 D1945 1.58461 0.00023 -0.00698 0.00053 -0.00720 1.57741 D1946 2.99267 0.00016 0.01014 -0.00313 0.00596 2.99863 D1947 -3.11081 0.00003 0.01576 -0.00269 0.01043 -3.10038 D1948 0.78080 -0.00003 -0.00751 0.00298 -0.00574 0.77505 D1949 1.87791 -0.00002 -0.02944 0.01465 -0.01700 1.86091 D1950 1.24422 -0.00038 -0.03027 0.00785 -0.02434 1.21988 D1951 1.72140 -0.00009 -0.00548 0.00245 -0.00454 1.71686 D1952 3.12947 -0.00017 0.01164 -0.00122 0.00862 3.13809 D1953 -2.97402 -0.00029 0.01726 -0.00078 0.01309 -2.96093 D1954 0.78494 -0.00052 0.07352 -0.01937 0.05502 0.83997 D1955 1.43235 -0.00018 0.05316 -0.01454 0.03935 1.47170 D1956 0.84067 -0.00029 0.03622 -0.01029 0.02576 0.86643 D1957 1.48808 0.00006 0.01587 -0.00546 0.01009 1.49817 D1958 -0.42143 -0.00021 0.04914 -0.01207 0.03729 -0.38414 D1959 0.22598 0.00014 0.02879 -0.00724 0.02162 0.24759 D1960 -1.08292 -0.00037 0.01977 -0.00316 0.01396 -1.06895 D1961 -0.43551 -0.00003 -0.00059 0.00167 -0.00171 -0.43722 D1962 -0.75098 -0.00034 0.03877 -0.01069 0.02814 -0.72284 D1963 -0.10358 0.00001 0.01842 -0.00586 0.01247 -0.09111 D1964 -1.51629 -0.00040 0.02044 -0.00620 0.01357 -1.50273 D1965 -0.86889 -0.00005 0.00009 -0.00138 -0.00211 -0.87099 D1966 -1.50610 0.00021 0.02346 -0.00412 0.02014 -1.48596 D1967 -1.83265 0.00025 -0.00845 0.00492 -0.00321 -1.83586 D1968 -0.94306 0.00021 0.01223 -0.00040 0.01270 -0.93036 D1969 0.25002 0.00001 0.01573 -0.00040 0.01616 0.26618 D1970 0.90395 0.00048 0.02569 -0.00435 0.02190 0.92585 D1971 -0.25712 0.00006 0.02989 -0.00739 0.02405 -0.23307 D1972 -0.58367 0.00011 -0.00201 0.00165 0.00070 -0.58297 D1973 0.30592 0.00007 0.01867 -0.00367 0.01661 0.32253 D1974 1.49901 -0.00013 0.02216 -0.00367 0.02006 1.51907 D1975 2.15293 0.00034 0.03213 -0.00762 0.02581 2.17874 D1976 -1.29795 0.00000 0.01547 -0.00341 0.01283 -1.28512 D1977 -1.62451 0.00004 -0.01644 0.00563 -0.01051 -1.63502 D1978 -0.73492 0.00001 0.00425 0.00031 0.00540 -0.72952 D1979 0.45817 -0.00020 0.00774 0.00031 0.00885 0.46702 D1980 1.11210 0.00027 0.01770 -0.00364 0.01459 1.12669 D1981 0.79702 -0.00007 -0.00223 -0.00215 -0.00393 0.79308 D1982 0.47046 -0.00003 -0.03414 0.00689 -0.02728 0.44318 D1983 1.36005 -0.00007 -0.01345 0.00157 -0.01137 1.34869 D1984 2.55314 -0.00027 -0.00996 0.00157 -0.00792 2.54522 D1985 -3.07612 0.00020 0.00000 -0.00238 -0.00217 -3.07829 D1986 0.28962 0.00005 0.01877 -0.00466 0.01506 0.30469 D1987 -0.03693 0.00009 -0.01313 0.00438 -0.00828 -0.04521 D1988 0.85266 0.00005 0.00755 -0.00094 0.00763 0.86029 D1989 2.04575 -0.00015 0.01104 -0.00094 0.01108 2.05682 D1990 2.69967 0.00032 0.02100 -0.00489 0.01682 2.71650 D1991 -2.71956 -0.00011 -0.04974 0.01004 -0.03962 -2.75918 D1992 -1.46131 -0.00023 -0.03948 0.00754 -0.03064 -1.49195 D1993 -3.05759 -0.00026 -0.04631 0.01429 -0.04204 -3.09963 D1994 1.77813 0.00002 -0.02343 0.01245 -0.01705 1.76108 D1995 -1.56466 -0.00052 -0.06880 0.01452 -0.05726 -1.62192 D1996 0.73757 -0.00004 -0.02023 0.00710 -0.01331 0.72427 D1997 -3.13722 0.00017 0.03010 -0.00783 0.02256 -3.11466 D1998 2.42210 -0.00014 0.03685 -0.01070 0.02629 2.44839 D1999 1.54749 -0.00016 -0.02479 0.00662 -0.01721 1.53027 D2000 1.61606 -0.00012 0.00055 0.00053 0.00165 1.61771 D2001 -0.02331 0.00012 -0.02039 0.00773 -0.01283 -0.03615 D2002 2.38508 0.00033 0.02994 -0.00720 0.02304 2.40812 D2003 1.66121 0.00002 0.03669 -0.01007 0.02676 1.68798 D2004 0.78660 0.00000 -0.02495 0.00724 -0.01674 0.76986 D2005 0.85518 0.00003 0.00039 0.00116 0.00212 0.85730 D2006 -2.40175 0.00001 -0.03483 0.01036 -0.02529 -2.42704 D2007 0.00664 0.00022 0.01550 -0.00457 0.01058 0.01722 D2008 -0.71722 -0.00009 0.02225 -0.00744 0.01431 -0.70292 D2009 -1.59184 -0.00010 -0.03939 0.00987 -0.02920 -1.62103 D2010 -1.52326 -0.00007 -0.01405 0.00379 -0.01033 -1.53359 D2011 -1.64012 -0.00001 -0.04211 0.01263 -0.03007 -1.67020 D2012 0.76827 0.00020 0.00822 -0.00230 0.00580 0.77407 D2013 0.04440 -0.00011 0.01497 -0.00517 0.00952 0.05393 D2014 -0.83021 -0.00013 -0.04667 0.01214 -0.03398 -0.86419 D2015 -0.76163 -0.00009 -0.02133 0.00606 -0.01512 -0.77675 D2016 -0.81605 0.00013 -0.02801 0.01136 -0.01645 -0.83250 D2017 1.59234 0.00034 0.02231 -0.00357 0.01942 1.61176 D2018 0.86847 0.00003 0.02906 -0.00644 0.02315 0.89162 D2019 -0.00614 0.00002 -0.03257 0.01087 -0.02035 -0.02650 D2020 0.06243 0.00005 -0.00723 0.00479 -0.00149 0.06094 D2021 -0.81744 -0.00008 -0.05907 0.01796 -0.04134 -0.85878 D2022 1.59096 0.00012 -0.00874 0.00303 -0.00547 1.58549 D2023 0.86709 -0.00018 -0.00199 0.00016 -0.00174 0.86535 D2024 -0.00752 -0.00020 -0.06363 0.01747 -0.04525 -0.05277 D2025 0.06105 -0.00017 -0.03829 0.01139 -0.02638 0.03467 D2026 -0.80748 0.00008 0.01562 -0.00312 0.01255 -0.79493 D2027 0.22296 0.00006 0.00239 0.00051 0.00263 0.22559 D2028 3.02029 0.00009 0.01219 -0.00203 0.01054 3.03083 D2029 -2.43516 0.00011 -0.01696 0.00671 -0.01048 -2.44564 D2030 -1.50297 0.00019 0.01995 -0.00334 0.01702 -1.48595 D2031 -1.57063 0.00015 -0.00322 0.00238 -0.00065 -1.57128 D2032 0.89934 0.00003 -0.00759 0.00133 -0.00668 0.89267 D2033 2.49017 0.00007 0.03537 -0.01027 0.02696 2.51713 D2034 1.30154 0.00017 0.03025 -0.00751 0.02281 1.32435 D2035 -0.01141 -0.00001 0.00489 -0.00113 0.00382 -0.00759 D2036 1.01903 -0.00003 -0.00834 0.00251 -0.00610 1.01293 D2037 -2.46683 0.00000 0.00146 -0.00004 0.00181 -2.46501 D2038 -1.63909 0.00003 -0.02769 0.00871 -0.01921 -1.65830 D2039 -0.70690 0.00010 0.00922 -0.00134 0.00829 -0.69861 D2040 -0.77456 0.00006 -0.01395 0.00437 -0.00938 -0.78394 D2041 1.69541 -0.00005 -0.01832 0.00332 -0.01541 1.68001 D2042 -2.99694 -0.00002 0.02464 -0.00827 0.01823 -2.97871 D2043 2.09761 0.00008 0.01952 -0.00551 0.01408 2.11169 D2044 2.55503 0.00000 0.00715 -0.00216 0.00441 2.55944 D2045 -2.69772 -0.00002 -0.00608 0.00147 -0.00551 -2.70322 D2046 0.09961 0.00001 0.00372 -0.00107 0.00241 0.10202 D2047 0.92735 0.00004 -0.02543 0.00768 -0.01861 0.90873 D2048 1.85954 0.00011 0.01149 -0.00238 0.00888 1.86842 D2049 1.79188 0.00007 -0.01169 0.00334 -0.00878 1.78309 D2050 -2.02134 -0.00004 -0.01606 0.00229 -0.01481 -2.03615 D2051 -0.43050 -0.00001 0.02690 -0.00930 0.01882 -0.41168 D2052 -1.61914 0.00009 0.02179 -0.00655 0.01468 -1.60446 D2053 1.73630 -0.00004 0.01166 -0.00276 0.00858 1.74488 D2054 2.76674 -0.00006 -0.00156 0.00087 -0.00134 2.76540 D2055 -0.71912 -0.00003 0.00824 -0.00167 0.00657 -0.71255 D2056 0.10862 0.00000 -0.02091 0.00708 -0.01445 0.09417 D2057 1.04081 0.00007 0.01600 -0.00298 0.01305 1.05386 D2058 0.97314 0.00004 -0.00717 0.00274 -0.00462 0.96853 D2059 -2.84007 -0.00008 -0.01155 0.00169 -0.01064 -2.85071 D2060 -1.24924 -0.00005 0.03142 -0.00990 0.02299 -1.22625 D2061 -2.43787 0.00005 0.02630 -0.00715 0.01885 -2.41903 D2062 0.84796 -0.00012 0.00256 -0.00270 -0.00079 0.84717 D2063 1.87840 -0.00014 -0.01067 0.00094 -0.01071 1.86769 D2064 -1.60746 -0.00011 -0.00087 -0.00160 -0.00279 -1.61025 D2065 -0.77972 -0.00009 -0.03002 0.00714 -0.02381 -0.80354 D2066 0.15247 -0.00001 0.00689 -0.00291 0.00368 0.15615 D2067 0.08481 -0.00005 -0.01628 0.00280 -0.01398 0.07082 D2068 2.55478 -0.00017 -0.02065 0.00175 -0.02001 2.53477 D2069 -2.13757 -0.00013 0.02231 -0.00984 0.01362 -2.12395 D2070 2.95697 -0.00003 0.01719 -0.00708 0.00948 2.96645 D2071 -0.72313 0.00000 0.01703 -0.00467 0.01238 -0.71076 D2072 -2.59810 0.00010 0.00647 -0.00051 0.00616 -2.59194 D2073 2.88802 0.00015 0.01479 -0.00249 0.01276 2.90078 D2074 -1.53310 0.00010 0.02756 -0.00662 0.02084 -1.51226 D2075 0.06787 -0.00008 0.00632 -0.00262 0.00370 0.07157 D2076 -1.80710 0.00002 -0.00423 0.00154 -0.00252 -1.80961 D2077 -2.60416 0.00007 0.00408 -0.00044 0.00408 -2.60008 D2078 -0.74210 0.00002 0.01685 -0.00457 0.01216 -0.72994 D2079 2.63389 -0.00007 0.00842 -0.00360 0.00413 2.63801 D2080 0.75892 0.00003 -0.00213 0.00056 -0.00208 0.75684 D2081 -0.03815 0.00008 0.00618 -0.00142 0.00451 -0.03363 D2082 1.82392 0.00003 0.01895 -0.00555 0.01259 1.83651 D2083 1.82961 -0.00011 0.01128 -0.00378 0.00697 1.83659 D2084 -0.04535 -0.00001 0.00073 0.00038 0.00076 -0.04459 D2085 -0.84242 0.00005 0.00904 -0.00160 0.00736 -0.83506 D2086 1.01964 -0.00001 0.02181 -0.00573 0.01544 1.03508 D2087 0.91706 -0.00019 0.00592 -0.00468 0.00066 0.91772 D2088 -0.95791 -0.00010 -0.00463 -0.00052 -0.00555 -0.96346 D2089 -1.75498 -0.00004 0.00368 -0.00250 0.00105 -1.75393 D2090 0.10709 -0.00010 0.01645 -0.00663 0.00913 0.11621 D2091 -0.51856 0.00009 0.01692 -0.00508 0.01203 -0.50653 D2092 -1.67024 0.00024 0.01478 -0.00350 0.01115 -1.65910 D2093 -2.73296 0.00044 0.00261 -0.00055 0.00273 -2.73024 D2094 -1.47723 0.00018 0.10478 -0.03711 0.06975 -1.40748 D2095 2.92487 0.00009 -0.00943 0.00264 -0.00649 2.91838 D2096 0.00627 -0.00009 0.02649 -0.00814 0.01824 0.02451 D2097 -1.14541 0.00006 0.02435 -0.00657 0.01735 -1.12806 D2098 -2.20813 0.00026 0.01217 -0.00361 0.00893 -2.19920 D2099 -0.95239 0.00000 0.11435 -0.04018 0.07596 -0.87644 D2100 -2.83348 -0.00009 0.00013 -0.00043 -0.00029 -2.83377 D2101 2.84109 -0.00005 0.02475 -0.00800 0.01676 2.85785 D2102 1.68941 0.00011 0.02261 -0.00643 0.01587 1.70528 D2103 0.62669 0.00030 0.01044 -0.00348 0.00745 0.63414 D2104 1.88243 0.00004 0.11261 -0.04004 0.07447 1.95690 D2105 0.00134 -0.00005 -0.00160 -0.00029 -0.00177 -0.00043 D2106 2.19341 -0.00005 0.03830 -0.01074 0.02793 2.22134 D2107 1.04173 0.00010 0.03616 -0.00916 0.02704 1.06878 D2108 -0.02099 0.00030 0.02399 -0.00621 0.01862 -0.00237 D2109 1.23475 0.00004 0.12616 -0.04277 0.08564 1.32039 D2110 -0.64634 -0.00005 0.01195 -0.00303 0.00940 -0.63694 D2111 1.04892 -0.00012 0.06016 -0.02377 0.03730 1.08622 D2112 -0.10276 0.00003 0.05802 -0.02219 0.03641 -0.06635 D2113 -1.16549 0.00023 0.04585 -0.01924 0.02799 -1.13749 D2114 0.09025 -0.00003 0.14802 -0.05580 0.09502 0.18527 D2115 -1.79084 -0.00012 0.03380 -0.01605 0.01877 -1.77206 D2116 1.14358 -0.00001 0.04277 -0.01362 0.02924 1.17282 D2117 -0.00810 0.00015 0.04063 -0.01205 0.02835 0.02025 D2118 -1.07082 0.00034 0.02846 -0.00910 0.01993 -1.05089 D2119 0.18492 0.00008 0.13063 -0.04566 0.08696 0.27187 D2120 -1.69617 -0.00001 0.01642 -0.00591 0.01071 -1.68546 D2121 1.54840 0.00010 0.01572 -0.00323 0.01188 1.56028 D2122 -0.27752 0.00016 0.06192 -0.01374 0.05283 -0.22469 D2123 -1.05266 -0.00006 0.05471 -0.01185 0.04463 -1.00802 D2124 -1.91032 -0.00005 0.04630 -0.00878 0.03900 -1.87132 D2125 -1.75678 -0.00002 0.02021 -0.00195 0.02035 -1.73643 D2126 -1.25166 -0.00010 0.05876 -0.00136 0.05870 -1.19296 D2127 0.06954 -0.00004 0.05181 -0.00983 0.04417 0.11371 D2128 1.15516 0.00028 0.08068 -0.02240 0.06274 1.21790 D2129 0.60493 0.00022 0.04580 -0.01325 0.03606 0.64100 D2130 -0.17021 0.00000 0.03860 -0.01136 0.02787 -0.14234 D2131 -1.02788 0.00001 0.03018 -0.00829 0.02224 -1.00563 D2132 -0.87433 0.00004 0.00409 -0.00146 0.00359 -0.87074 D2133 -0.36921 -0.00004 0.04264 -0.00088 0.04194 -0.32728 D2134 0.95199 0.00002 0.03569 -0.00934 0.02741 0.97940 D2135 2.03761 0.00034 0.06456 -0.02191 0.04598 2.08359 D2136 1.57873 0.00010 0.05832 -0.01602 0.04522 1.62395 D2137 0.80359 -0.00013 0.05112 -0.01414 0.03703 0.84062 D2138 -0.05408 -0.00012 0.04270 -0.01107 0.03140 -0.02268 D2139 0.09947 -0.00009 0.01662 -0.00423 0.01274 0.11221 D2140 0.60459 -0.00016 0.05516 -0.00365 0.05109 0.65568 D2141 1.92579 -0.00010 0.04821 -0.01212 0.03656 1.96235 D2142 3.01141 0.00022 0.07708 -0.02468 0.05513 3.06654 D2143 -0.96328 0.00027 -0.04295 0.00725 -0.02900 -0.99228 D2144 -0.84802 0.00009 -0.03019 0.00978 -0.02104 -0.86906 D2145 0.44106 0.00006 -0.09440 0.02900 -0.06450 0.37656 D2146 0.77994 0.00005 -0.03743 0.01152 -0.02642 0.75352 D2147 1.12734 0.00002 -0.04841 0.01463 -0.03373 1.09361 D2148 1.56658 0.00000 -0.02660 0.00899 -0.01826 1.54832 D2149 -1.48795 0.00004 -0.02366 0.00715 -0.01674 -1.50469 D2150 -0.19886 0.00001 -0.08788 0.02638 -0.06020 -0.25906 D2151 0.14001 0.00000 -0.03091 0.00889 -0.02212 0.11789 D2152 0.48742 -0.00002 -0.04188 0.01200 -0.02943 0.45799 D2153 0.92665 -0.00005 -0.02008 0.00637 -0.01395 0.91270 D2154 0.12575 0.00000 -0.02481 0.00829 -0.01746 0.10829 D2155 0.96946 0.00006 -0.04282 0.01285 -0.02952 0.93995 D2156 -0.94431 -0.00007 0.01873 -0.00669 0.01283 -0.93148 D2157 -1.99726 -0.00022 0.11376 -0.04073 0.07393 -1.92333 D2158 0.81597 0.00002 -0.01507 0.00560 -0.00952 0.80645 D2159 -0.84075 0.00005 -0.01305 0.00732 -0.00658 -0.84733 D2160 0.00296 0.00012 -0.03107 0.01188 -0.01863 -0.01567 D2161 -1.91081 -0.00001 0.03048 -0.00767 0.02372 -1.88710 D2162 -2.96376 -0.00017 0.12551 -0.04171 0.08481 -2.87895 D2163 -0.15053 0.00008 -0.00332 0.00463 0.00136 -0.14917 D2164 1.04786 -0.00034 -0.03798 0.00850 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-0.00029 -0.00119 -0.00162 2.89890 D2848 2.24737 -0.00003 0.00479 -0.00283 0.00144 2.24881 D2849 1.02039 0.00001 -0.08984 0.03224 -0.05653 0.96385 D2850 1.18200 -0.00009 -0.00458 0.00045 -0.00420 1.17780 D2851 -1.15307 0.00006 -0.01631 0.00511 -0.01126 -1.16433 D2852 1.73431 -0.00025 -0.00836 0.00086 -0.00770 1.72661 D2853 1.08116 -0.00004 -0.00328 -0.00079 -0.00464 1.07652 D2854 -0.14583 -0.00001 -0.09791 0.03429 -0.06262 -0.20844 D2855 0.01578 -0.00010 -0.01264 0.00250 -0.01028 0.00550 D2856 -2.23433 0.00010 -0.01130 0.00378 -0.00763 -2.24196 D2857 0.65305 -0.00021 -0.00334 -0.00048 -0.00408 0.64898 D2858 -0.00010 0.00000 0.00174 -0.00212 -0.00101 -0.00112 D2859 -1.22709 0.00004 -0.09290 0.03296 -0.05899 -1.28608 D2860 -1.06548 -0.00006 -0.00763 0.00117 -0.00665 -1.07213 D2861 -2.89433 0.00014 -0.00452 0.00354 -0.00085 -2.89518 D2862 -0.00695 -0.00017 0.00343 -0.00072 0.00271 -0.00425 D2863 -0.66011 0.00004 0.00851 -0.00236 0.00577 -0.65434 D2864 -1.88709 0.00008 -0.08613 0.03271 -0.05221 -1.93930 D2865 -1.72548 -0.00002 -0.00086 0.00093 0.00013 -1.72535 D2866 -0.72028 -0.00019 0.00781 -0.00250 0.00542 -0.71486 D2867 2.16710 -0.00050 0.01576 -0.00675 0.00897 2.17607 D2868 1.51394 -0.00029 0.02084 -0.00840 0.01204 1.52598 D2869 0.28696 -0.00026 -0.07379 0.02668 -0.04594 0.24102 D2870 0.44857 -0.00036 0.01148 -0.00511 0.00640 0.45496 D2871 1.78216 0.00030 0.00756 -0.00032 0.00707 1.78923 D2872 0.25078 -0.00020 0.04034 -0.00712 0.03342 0.28420 D2873 -0.36424 0.00002 0.04983 -0.01004 0.03959 -0.32465 D2874 1.46481 -0.00018 -0.00831 0.00600 -0.00242 1.46239 D2875 0.84979 0.00005 0.00118 0.00308 0.00375 0.85354 D2876 -0.12504 -0.00010 0.01175 -0.00112 0.01081 -0.11423 D2877 -0.74006 0.00013 0.02124 -0.00404 0.01698 -0.72308 D2878 -0.45465 -0.00007 0.01734 -0.00073 0.01679 -0.43787 D2879 -1.06967 0.00015 0.02683 -0.00365 0.02296 -1.04671 D2880 -0.91801 -0.00009 -0.00600 0.00492 -0.00037 -0.91838 D2881 -1.53303 0.00014 0.00349 0.00200 0.00580 -1.52723 D2882 1.80026 -0.00029 -0.00759 0.00508 -0.00201 1.79825 D2883 1.18524 -0.00007 0.00190 0.00216 0.00416 1.18940 D2884 -1.47688 0.00004 -0.01900 0.00834 -0.00992 -1.48681 D2885 0.03866 0.00000 0.00528 -0.00272 0.00320 0.04187 D2886 0.83088 -0.00007 0.00175 -0.00104 0.00166 0.83254 D2887 1.64848 -0.00002 0.01749 -0.00456 0.01266 1.66114 D2888 0.82563 -0.00022 -0.01173 -0.00013 -0.01049 0.81514 D2889 2.41971 -0.00022 0.02509 -0.00683 0.01834 2.43805 D2890 -0.74622 0.00005 0.02232 -0.00560 0.01638 -0.72983 D2891 0.04600 -0.00002 0.01879 -0.00393 0.01484 0.06084 D2892 0.86360 0.00003 0.03453 -0.00745 0.02584 0.88944 D2893 0.04075 -0.00017 0.00531 -0.00302 0.00269 0.04344 D2894 1.63482 -0.00016 0.04213 -0.00972 0.03152 1.66635 D2895 -1.65146 0.00004 -0.03547 0.01042 -0.02466 -1.67612 D2896 -0.85925 -0.00003 -0.03899 0.01210 -0.02620 -0.88545 D2897 -0.04165 0.00002 -0.02326 0.00858 -0.01520 -0.05685 D2898 -0.86450 -0.00018 -0.05247 0.01300 -0.03835 -0.90284 D2899 0.72958 -0.00018 -0.01566 0.00631 -0.00952 0.72006 D2900 -0.82432 0.00006 -0.01171 0.00322 -0.00835 -0.83267 D2901 -0.03211 -0.00001 -0.01523 0.00490 -0.00989 -0.04200 D2902 0.78549 0.00004 0.00050 0.00138 0.00111 0.78660 D2903 -0.03735 -0.00016 -0.02871 0.00580 -0.02204 -0.05940 D2904 1.55672 -0.00015 0.00810 -0.00089 0.00679 1.56351 D2905 -2.41927 0.00002 -0.02647 0.00721 -0.01919 -2.43846 D2906 -1.62705 -0.00005 -0.03000 0.00888 -0.02073 -1.64779 D2907 -0.80946 0.00000 -0.01426 0.00536 -0.00973 -0.81919 D2908 -1.63230 -0.00020 -0.04348 0.00979 -0.03288 -1.66518 D2909 -0.03823 -0.00019 -0.00666 0.00309 -0.00405 -0.04228 D2910 -0.20722 -0.00025 -0.03430 0.00633 -0.02683 -0.23405 D2911 -1.44348 -0.00009 -0.00474 -0.00131 -0.00511 -1.44860 D2912 0.89783 -0.00030 -0.01701 0.00449 -0.01277 0.88506 D2913 0.45249 -0.00014 -0.02026 0.00336 -0.01610 0.43639 D2914 0.11886 -0.00014 -0.02076 0.00516 -0.01528 0.10358 D2915 -1.76364 -0.00015 -0.00076 -0.00201 -0.00235 -1.76599 D2916 0.43853 -0.00026 -0.03111 0.00266 -0.02710 0.41144 D2917 -0.79773 -0.00010 -0.00155 -0.00498 -0.00538 -0.80311 D2918 1.54359 -0.00031 -0.01382 0.00082 -0.01304 1.53054 D2919 1.09825 -0.00015 -0.01707 -0.00031 -0.01637 1.08187 D2920 0.76461 -0.00015 -0.01757 0.00149 -0.01555 0.74906 D2921 -1.11788 -0.00016 0.00243 -0.00568 -0.00262 -1.12050 D2922 1.55006 -0.00001 -0.02126 0.00668 -0.01458 1.53548 Item Value Threshold Converged? Maximum Force 0.006872 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.573667 0.001800 NO RMS Displacement 0.018017 0.001200 NO Predicted change in Energy=-1.012657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.334322 2.709946 -3.201945 2 34 0 -1.516497 2.859733 -3.803336 3 48 0 -1.632099 4.817678 -1.798627 4 48 0 -1.324573 0.374284 -2.594480 5 34 0 -4.504086 5.104695 -2.021508 6 34 0 -5.406449 0.296664 -2.758348 7 48 0 -4.358099 4.089280 0.485758 8 48 0 -4.873708 -0.101449 0.007507 9 34 0 -1.580684 4.703660 0.950438 10 34 0 -2.007300 -0.027196 0.051313 11 48 0 -1.390769 2.102127 1.772172 12 34 0 -5.564525 2.032483 1.685678 13 48 0 -4.385041 1.216038 4.021872 14 34 0 -5.441337 -2.657698 0.931399 15 34 0 -1.679311 1.852987 4.459083 16 48 0 -1.325669 -2.571849 1.042755 17 48 0 -1.451240 -0.797896 4.908879 18 34 0 -1.587534 -3.187626 3.679629 19 34 0 -4.623300 -0.950045 5.502729 20 48 0 -4.349158 -2.535818 3.428804 21 48 0 -4.160591 -4.216283 -0.854687 22 34 0 -1.404198 -4.801958 -0.529291 23 48 0 -1.398901 -3.980821 -3.132561 24 34 0 -4.259209 -4.431447 -3.515901 25 48 0 -4.153004 -1.813062 -3.904233 26 34 0 -1.370316 -1.597119 -4.496257 27 48 0 1.462853 3.085710 -3.518371 28 34 0 4.280502 3.084726 -3.918763 29 48 0 4.147396 4.639253 -1.773304 30 48 0 4.506388 0.567828 -2.808334 31 34 0 1.280710 5.422428 -1.998214 32 34 0 1.532317 0.395924 -2.609851 33 48 0 1.469699 4.579745 0.584598 34 48 0 2.024822 0.039804 0.014656 35 34 0 4.403832 4.886639 0.865294 36 34 0 4.930682 0.090992 -0.001543 37 48 0 4.706349 2.348712 1.717743 38 34 0 1.464555 2.070494 1.716290 39 48 0 1.835841 1.449870 4.350258 40 34 0 1.535268 -2.443450 1.004907 41 34 0 4.585083 1.957884 4.476037 42 48 0 4.773283 -2.555799 0.964791 43 48 0 4.617525 -0.667083 4.649255 44 34 0 4.664944 -3.104401 3.671956 45 34 0 1.430868 -0.881171 5.652166 46 48 0 1.884858 -2.688154 3.695185 47 48 0 1.793097 -4.454406 -0.851843 48 34 0 4.600306 -4.767257 -0.634013 49 48 0 4.412057 -3.697425 -3.085521 50 34 0 1.520505 -4.489327 -3.559191 51 48 0 1.681545 -1.839932 -4.254575 52 34 0 4.463117 -1.562214 -4.611181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0056077 0.0048561 0.0048358 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9008.0088035687 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31637 LenP2D= 65626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.93070356 A.U. after 12 cycles Convg = 0.3758D-08 -V/T = 2.3048 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31637 LenP2D= 65626. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000089586 0.000514783 0.003401751 2 34 0.001141096 0.001697826 0.001895377 3 48 -0.003077211 -0.001572209 -0.000446876 4 48 0.000903082 -0.001960039 0.001479339 5 34 0.001373638 0.001616386 0.002308899 6 34 -0.001242710 0.000222931 -0.000206162 7 48 -0.000619003 -0.001974989 0.002301099 8 48 -0.000255041 -0.001727241 0.000492060 9 34 0.000655359 0.000052740 -0.000690996 10 34 0.000092595 0.000741726 -0.001609980 11 48 -0.001953055 0.001268913 0.001252617 12 34 0.000930875 0.001961711 -0.000115816 13 48 0.000808870 -0.004120673 0.000199268 14 34 -0.000337015 0.001900435 -0.000595382 15 34 0.001179706 -0.002198062 0.001062761 16 48 0.001305384 -0.000400695 0.001568473 17 48 0.002381635 0.004066079 -0.003264310 18 34 -0.002826992 -0.000952017 0.000565798 19 34 0.002112325 0.002316541 0.003004559 20 48 -0.004838995 -0.000952134 0.001968951 21 48 0.002022404 0.001887172 0.000928359 22 34 0.000513632 0.001024135 0.000890709 23 48 -0.004106777 0.000082857 0.000220631 24 34 -0.002506861 0.000317546 0.001434212 25 48 0.003163403 -0.002747872 0.000402248 26 34 0.000050285 -0.001236096 -0.000071161 27 48 0.001212871 0.000690025 -0.001870100 28 34 -0.000147144 0.000135555 -0.000739849 29 48 0.000597876 0.001203701 -0.000756406 30 48 -0.002359110 -0.000836705 -0.000317472 31 34 -0.002359410 0.000222802 -0.001265211 32 34 0.003987795 0.000138213 -0.000556629 33 48 0.002039574 -0.001827224 0.002153596 34 48 -0.000000688 0.001317667 0.003905291 35 34 0.000174241 -0.002602901 -0.004368007 36 34 0.000554223 -0.001195134 -0.000358644 37 48 -0.001132895 0.002502212 -0.002991732 38 34 -0.000664030 0.000399006 0.000257934 39 48 0.000715450 0.001094682 -0.002295288 40 34 0.000737188 -0.001333170 0.000763013 41 34 -0.000929172 -0.000334696 0.001182207 42 48 -0.000734228 0.000094251 -0.002329620 43 48 0.000630781 -0.000003859 -0.000758427 44 34 0.000478990 0.000189514 0.000970359 45 34 -0.000204470 -0.001112983 0.000347428 46 48 0.001075691 0.001462425 -0.002586794 47 48 -0.002493129 0.001038429 -0.002480010 48 34 -0.000069301 -0.002651517 -0.000196553 49 48 0.000484927 0.005097321 -0.001151454 50 34 0.000554495 -0.000144409 -0.000675645 51 48 -0.000591029 -0.000240925 -0.003205993 52 34 0.001480289 -0.003132035 0.000947577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097321 RMS 0.001741316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002202535 RMS 0.000174951 Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 43 44 DE= -6.49D-03 DEPred=-1.01D-02 R= 6.41D-01 SS= 1.41D+00 RLast= 1.80D+00 DXNew= 5.0454D+00 5.3945D+00 Trust test= 6.41D-01 RLast= 1.80D+00 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00369 0.00693 0.00968 0.00991 0.01163 Eigenvalues --- 0.01268 0.01321 0.01355 0.01407 0.01451 Eigenvalues --- 0.01583 0.01641 0.01721 0.01812 0.01834 Eigenvalues --- 0.01912 0.01990 0.02004 0.02061 0.02089 Eigenvalues --- 0.02126 0.02160 0.02190 0.02231 0.02249 Eigenvalues --- 0.02322 0.02360 0.02435 0.02468 0.02536 Eigenvalues --- 0.02568 0.02574 0.02690 0.02708 0.02804 Eigenvalues --- 0.02876 0.02935 0.03044 0.03122 0.03182 Eigenvalues --- 0.03190 0.03272 0.03433 0.03525 0.03557 Eigenvalues --- 0.03575 0.03600 0.03686 0.03723 0.03779 Eigenvalues --- 0.03793 0.03865 0.03923 0.04022 0.04338 Eigenvalues --- 0.04481 0.04553 0.04603 0.04711 0.04764 Eigenvalues --- 0.04909 0.04984 0.05025 0.05109 0.05267 Eigenvalues --- 0.05486 0.05612 0.05728 0.05883 0.06016 Eigenvalues --- 0.06246 0.06306 0.06398 0.06671 0.06863 Eigenvalues --- 0.06942 0.07671 0.07904 0.08476 0.10282 Eigenvalues --- 0.11613 0.12312 0.12466 0.12718 0.13252 Eigenvalues --- 0.13782 0.13842 0.14077 0.14538 0.14748 Eigenvalues --- 0.14907 0.15382 0.15678 0.15970 0.16517 Eigenvalues --- 0.16940 0.17140 0.17507 0.17750 0.17777 Eigenvalues --- 0.18305 0.18460 0.18863 0.19139 0.19462 Eigenvalues --- 0.19534 0.20057 0.20178 0.20463 0.20600 Eigenvalues --- 0.21138 0.21585 0.21753 0.21966 0.22059 Eigenvalues --- 0.22412 0.22613 0.22770 0.23084 0.23493 Eigenvalues --- 0.24024 0.24217 0.24568 0.24815 0.25009 Eigenvalues --- 0.25598 0.25847 0.25979 0.26298 0.26690 Eigenvalues --- 0.27091 0.27423 0.27658 0.27861 0.28082 Eigenvalues --- 0.28692 0.28777 0.29070 0.29146 0.29580 Eigenvalues --- 0.29825 0.29974 0.30120 0.31265 0.31349 Eigenvalues --- 0.31370 0.32016 0.34675 0.35469 0.49803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.56177288D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.84693 0.37259 -3.57369 2.92422 -0.57005 Iteration 1 RMS(Cart)= 0.00907791 RMS(Int)= 0.00202755 Iteration 2 RMS(Cart)= 0.00024041 RMS(Int)= 0.00188128 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00188124 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00188124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.45219 -0.00101 -0.01647 -0.00127 -0.01511 5.43708 R2 6.99807 -0.00138 -0.08328 0.00622 -0.07758 6.92049 R3 7.29026 -0.00118 -0.04220 -0.00323 -0.04221 7.24805 R4 5.05553 0.00035 0.01712 0.00159 0.01642 5.07195 R5 5.06015 0.00035 -0.00064 0.00349 0.00237 5.06252 R6 7.44041 -0.00040 -0.02763 0.02450 -0.00672 7.43369 R7 8.12702 -0.00008 -0.00888 0.01595 0.00587 8.13289 R8 8.65645 -0.00036 -0.02095 -0.00021 -0.02369 8.63276 R9 5.29992 -0.00064 -0.01899 0.00882 -0.01066 5.28926 R10 5.23547 -0.00061 -0.01932 0.00618 -0.01287 5.22260 R11 5.67195 -0.00157 -0.07693 -0.00272 -0.07803 5.59391 R12 8.55019 -0.00038 -0.03489 0.01827 -0.01613 8.53406 R13 6.86053 -0.00092 -0.04275 0.00978 -0.03304 6.82748 R14 5.20035 0.00032 -0.00196 0.00719 0.00530 5.20566 R15 8.48970 0.00022 -0.02412 0.02398 -0.00072 8.48899 R16 7.44848 -0.00104 -0.03547 -0.00482 -0.03630 7.41219 R17 5.63443 -0.00114 -0.02351 0.00282 -0.02467 5.60976 R18 7.40559 -0.00063 -0.02771 -0.03384 -0.06333 7.34226 R19 8.36468 -0.00045 -0.01724 0.01225 -0.00387 8.36082 R20 5.21904 0.00036 -0.01103 0.01309 0.00283 5.22187 R21 8.87517 -0.00001 -0.02354 0.02045 -0.00279 8.87238 R22 8.84529 0.00034 -0.02799 0.02004 -0.00673 8.83856 R23 8.29372 0.00075 -0.01227 0.02815 0.01959 8.31331 R24 7.19585 -0.00046 0.00673 -0.01462 -0.01353 7.18232 R25 5.17705 0.00034 0.00143 0.00684 0.00656 5.18361 R26 7.55303 -0.00099 -0.03736 0.01857 -0.01800 7.53503 R27 5.39897 -0.00092 -0.01899 -0.00298 -0.02312 5.37585 R28 8.04808 -0.00050 -0.01373 0.00925 -0.00550 8.04258 R29 7.72143 -0.00080 -0.03429 -0.00821 -0.03799 7.68344 R30 5.11930 -0.00126 -0.00111 -0.00556 -0.00871 5.11058 R31 5.37569 0.00018 -0.00170 0.00558 0.00126 5.37695 R32 5.11803 -0.00052 -0.01324 -0.00399 -0.01717 5.10086 R33 8.03007 0.00015 -0.01875 0.01987 -0.00086 8.02921 R34 5.44668 -0.00096 -0.02181 0.00761 -0.01619 5.43049 R35 7.17317 -0.00072 -0.02655 -0.01470 -0.03886 7.13431 R36 5.04443 0.00061 -0.00249 0.00662 0.00422 5.04865 R37 8.61026 -0.00006 -0.01604 0.00339 -0.01281 8.59745 R38 5.41917 -0.00077 -0.01336 -0.01050 -0.02406 5.39511 R39 8.47235 -0.00044 -0.02007 0.00696 -0.01552 8.45683 R40 5.29365 0.00062 -0.00294 0.00321 -0.00118 5.29247 R41 8.03738 0.00011 -0.01274 0.01700 0.00264 8.04002 R42 5.24724 0.00123 0.00246 0.00552 0.00671 5.25396 R43 8.40093 -0.00037 -0.00752 0.01172 0.00611 8.40704 R44 7.99660 0.00017 -0.00166 0.02259 0.02141 8.01801 R45 8.05825 0.00026 -0.01511 0.00667 -0.00911 8.04914 R46 8.18292 -0.00007 -0.02399 0.01041 -0.01505 8.16787 R47 5.16808 0.00027 -0.00040 0.01113 0.01047 5.17855 R48 5.30319 0.00004 -0.01232 0.01481 0.00280 5.30599 R49 5.31911 0.00001 -0.01585 0.01837 0.00379 5.32290 R50 7.27286 -0.00077 -0.02498 -0.02815 -0.05533 7.21754 R51 5.12838 -0.00029 -0.00645 -0.00105 -0.00911 5.11927 R52 8.94029 0.00022 -0.02415 0.02442 0.00137 8.94166 R53 8.07352 0.00052 -0.01122 0.02128 0.01221 8.08573 R54 7.49514 -0.00054 -0.02535 -0.00192 -0.03013 7.46501 R55 8.23892 -0.00057 -0.02855 0.00385 -0.02163 8.21730 R56 5.39714 -0.00052 -0.02208 0.00486 -0.01752 5.37963 R57 7.90145 -0.00085 -0.03665 -0.01861 -0.05452 7.84692 R58 5.18060 -0.00078 -0.00867 -0.00229 -0.01206 5.16854 R59 5.31743 -0.00034 -0.01169 -0.00651 -0.01995 5.29749 R60 6.93040 -0.00053 -0.03004 -0.04223 -0.07531 6.85509 R61 4.97885 0.00109 0.02141 0.01019 0.02971 5.00856 R62 7.17833 0.00092 -0.00176 0.03269 0.03652 7.21485 R63 5.15613 -0.00032 -0.00787 -0.00028 -0.00632 5.14981 R64 5.09161 -0.00004 -0.01204 0.00010 -0.01014 5.08147 R65 5.09929 0.00110 0.00503 0.01620 0.01833 5.11762 R66 8.04180 0.00057 -0.00640 0.02911 0.02431 8.06611 R67 5.14091 -0.00077 -0.01613 0.00068 -0.01710 5.12381 R68 7.27876 -0.00091 -0.02502 -0.02645 -0.04835 7.23041 R69 7.15636 -0.00034 0.00889 -0.02244 -0.01865 7.13771 R70 5.15825 0.00011 -0.00271 0.00538 -0.00019 5.15806 R71 8.32849 0.00062 -0.00711 0.02789 0.02208 8.35057 R72 8.25953 -0.00042 -0.02730 0.00696 -0.01975 8.23979 R73 5.41230 -0.00030 -0.01743 -0.00419 -0.02045 5.39185 R74 7.87279 -0.00072 -0.03353 -0.00961 -0.04289 7.82990 R75 7.75944 -0.00074 -0.03132 -0.01526 -0.04442 7.71502 R76 5.08489 0.00124 0.00631 0.01621 0.01823 5.10311 R77 6.97125 -0.00057 -0.03695 -0.03825 -0.07607 6.89518 R78 7.59882 -0.00053 -0.01654 -0.00733 -0.02376 7.57505 R79 5.62680 -0.00063 -0.01504 0.00401 -0.01130 5.61550 R80 7.60029 -0.00052 -0.02310 -0.00930 -0.03135 7.56894 R81 5.38301 -0.00056 -0.01268 -0.00426 -0.01451 5.36850 R82 4.96066 0.00179 0.02424 0.00080 0.02535 4.98601 R83 8.70256 -0.00039 -0.02736 -0.00481 -0.03233 8.67023 R84 5.36050 -0.00020 0.00191 -0.00304 -0.00312 5.35738 R85 6.77964 -0.00018 0.05629 0.00258 0.04961 6.82925 R86 5.04882 0.00108 0.03708 0.00604 0.05967 5.10848 R87 7.33721 0.00068 0.00069 0.01726 0.01634 7.35355 R88 5.15840 0.00072 0.00191 0.01159 0.00654 5.16494 R89 6.78191 -0.00015 0.06819 0.00583 0.06783 6.84974 R90 5.18988 0.00072 0.00095 0.01628 0.01246 5.20233 R91 7.46736 -0.00057 -0.04403 -0.01786 -0.06366 7.40371 R92 5.65768 -0.00102 -0.01808 -0.00566 -0.02588 5.63180 R93 7.39930 -0.00062 -0.04886 -0.01282 -0.06515 7.33415 R94 5.00618 0.00139 0.04125 0.00481 0.05908 5.06526 R95 5.39168 -0.00040 -0.00414 0.00244 -0.00421 5.38747 R96 5.37808 -0.00047 -0.01287 0.00427 -0.00952 5.36855 R97 6.72528 -0.00054 -0.02099 -0.00569 -0.02720 6.69808 R98 7.58414 -0.00037 -0.00665 -0.00133 -0.01204 7.57210 R99 5.27917 -0.00086 -0.02720 0.02734 0.00169 5.28087 R100 5.36668 -0.00012 -0.05096 0.01718 -0.01580 5.35089 R101 8.25154 -0.00011 -0.03281 0.01140 -0.01989 8.23165 R102 8.87882 0.00006 -0.02307 0.03124 0.00831 8.88713 R103 9.42058 0.00001 -0.03334 0.03389 0.00138 9.42195 R104 5.01304 0.00003 -0.00830 0.00896 -0.00022 5.01282 R105 5.21607 -0.00019 -0.00427 0.00138 -0.00446 5.21162 R106 7.96754 -0.00001 -0.01338 0.01542 -0.00174 7.96579 R107 5.63184 -0.00072 -0.02287 0.00344 -0.01873 5.61311 R108 6.74325 -0.00064 -0.02198 -0.00230 -0.02455 6.71870 R109 5.03149 -0.00085 -0.00120 0.00500 0.00130 5.03279 R110 7.96075 0.00020 -0.00885 0.00462 -0.00592 7.95483 R111 5.64204 -0.00052 -0.01424 -0.01329 -0.02875 5.61329 R112 7.17256 -0.00027 -0.02712 0.00664 -0.02197 7.15060 R113 5.43948 0.00000 -0.01466 0.01219 -0.00433 5.43515 R114 9.19909 0.00009 -0.02547 0.03921 0.00806 9.20715 R115 9.27021 0.00033 -0.03610 0.03611 -0.00077 9.26944 R116 8.07913 0.00044 -0.02385 0.01511 -0.00158 8.07754 R117 7.52782 -0.00002 -0.02164 0.01618 0.00227 7.53009 R118 5.27407 -0.00061 -0.01099 -0.00300 -0.00760 5.26646 R119 5.14643 0.00016 -0.03641 0.03592 -0.00026 5.14617 R120 5.09085 0.00004 -0.01056 -0.00177 0.00594 5.09679 R121 5.25277 0.00022 0.01586 0.03842 0.02237 5.27514 R122 8.70999 0.00033 -0.01971 0.03658 0.01949 8.72948 R123 5.60013 -0.00220 -0.00664 -0.02065 -0.02988 5.57025 R124 7.73113 -0.00041 -0.01764 -0.00575 -0.02626 7.70487 R125 5.20176 0.00049 -0.00839 0.02232 0.01363 5.21539 R126 9.27899 0.00046 -0.01401 0.04734 0.03442 9.31341 R127 5.49222 -0.00066 -0.01844 -0.01022 -0.02828 5.46394 R128 7.42115 -0.00093 -0.03825 -0.03989 -0.07865 7.34250 R129 5.11734 -0.00012 -0.01231 0.00245 -0.00833 5.10901 R130 8.62292 0.00017 -0.02282 0.02516 0.00558 8.62850 R131 5.13603 -0.00033 -0.01574 -0.00032 -0.01646 5.11957 R132 7.36604 -0.00049 -0.03688 -0.02912 -0.06858 7.29746 R133 8.66139 0.00027 -0.02264 0.02945 0.00854 8.66993 R134 8.66032 0.00036 -0.01476 0.03496 0.02024 8.68055 R135 8.83891 0.00025 -0.01910 0.03281 0.01609 8.85500 R136 5.09149 0.00134 0.00232 0.03126 0.03097 5.12246 R137 5.37944 -0.00013 -0.01459 0.02100 0.00419 5.38363 R138 5.33294 0.00038 -0.01586 0.03409 0.01611 5.34905 R139 7.55368 -0.00045 -0.02281 -0.02352 -0.04776 7.50592 R140 5.26947 -0.00020 -0.00689 0.00689 -0.00213 5.26734 R141 9.37762 -0.00007 -0.03245 0.02312 -0.00692 9.37070 R142 7.94959 0.00005 -0.00581 0.01073 0.00308 7.95266 R143 5.16169 0.00000 -0.01172 0.02687 0.01561 5.17730 R144 5.28861 -0.00019 -0.00401 -0.00139 -0.00252 5.28610 R145 6.62986 -0.00034 -0.01801 -0.01059 -0.02820 6.60165 R146 5.10321 -0.00015 -0.01299 0.00480 -0.00700 5.09621 R147 7.91765 0.00008 -0.01338 0.01414 0.00244 7.92009 R148 5.14745 0.00033 -0.01211 0.03803 0.02624 5.17368 R149 5.19518 0.00036 -0.00461 0.01710 0.01073 5.20591 R150 4.97164 -0.00012 -0.01190 0.00691 -0.00444 4.96720 R151 7.82967 0.00035 -0.00303 0.02210 0.01925 7.84892 R152 5.22380 0.00039 -0.00859 0.02037 0.01169 5.23549 R153 7.51521 -0.00002 -0.01787 -0.00795 -0.02632 7.48889 R154 7.50827 0.00002 -0.01758 -0.00330 -0.02136 7.48691 R155 5.16716 0.00019 -0.00690 0.00460 -0.00154 5.16563 R156 7.98145 -0.00033 -0.00484 0.00667 0.00223 7.98368 R157 4.96314 0.00003 -0.01134 0.01031 -0.00075 4.96239 R158 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0.00539 -0.62276 D1792 0.04689 0.00004 0.00113 -0.00666 -0.00491 0.04198 D1793 1.33124 0.00001 0.00173 -0.00209 -0.00007 1.33117 D1794 1.57956 0.00007 -0.00147 -0.00032 -0.00112 1.57844 D1795 -1.01175 0.00001 -0.00026 -0.00072 -0.00078 -1.01253 D1796 0.40369 -0.00017 -0.00514 -0.00862 -0.01438 0.38930 D1797 -0.14331 -0.00005 -0.00409 -0.00580 -0.01035 -0.15366 D1798 0.53172 -0.00016 -0.00515 -0.01548 -0.02065 0.51108 D1799 1.81608 -0.00018 -0.00454 -0.01091 -0.01581 1.80027 D1800 2.06440 -0.00012 -0.00775 -0.00914 -0.01686 2.04754 D1801 -0.52691 -0.00018 -0.00654 -0.00954 -0.01652 -0.54343 D1802 -0.62608 0.00009 -0.00053 -0.00198 -0.00232 -0.62840 D1803 -1.17307 0.00021 0.00052 0.00084 0.00171 -1.17136 D1804 -0.49804 0.00010 -0.00054 -0.00884 -0.00859 -0.50663 D1805 0.78631 0.00008 0.00006 -0.00427 -0.00375 0.78256 D1806 1.03463 0.00014 -0.00314 -0.00250 -0.00480 1.02983 D1807 -1.55668 0.00008 -0.00194 -0.00290 -0.00446 -1.56114 D1808 1.75489 -0.00017 -0.00017 -0.00126 -0.00269 1.75220 D1809 1.20789 -0.00005 0.00089 0.00155 0.00135 1.20924 D1810 1.88293 -0.00016 -0.00017 -0.00813 -0.00895 1.87397 D1811 -3.11590 -0.00019 0.00043 -0.00356 -0.00411 -3.12002 D1812 -2.86758 -0.00012 -0.00277 -0.00178 -0.00517 -2.87275 D1813 0.82429 -0.00018 -0.00157 -0.00219 -0.00482 0.81947 D1814 1.55601 -0.00007 0.00130 0.00107 0.00189 1.55789 D1815 1.00901 0.00005 0.00235 0.00388 0.00592 1.01493 D1816 1.68405 -0.00006 0.00129 -0.00580 -0.00438 1.67967 D1817 2.96840 -0.00008 0.00189 -0.00123 0.00046 2.96886 D1818 -3.06646 -0.00002 -0.00131 0.00054 -0.00059 -3.06706 D1819 0.62541 -0.00008 -0.00010 0.00014 -0.00025 0.62516 D1820 1.79401 0.00010 0.00460 0.00309 0.00728 1.80129 D1821 1.18345 0.00000 0.00990 0.00418 0.01616 1.19960 D1822 -0.27057 0.00024 -0.15844 -0.03132 -0.18069 -0.45126 D1823 -0.03478 0.00009 0.00727 0.00213 0.00737 -0.02741 D1824 0.58343 0.00014 0.00532 0.00861 0.01402 0.59745 D1825 -0.02714 0.00004 0.01062 0.00969 0.02290 -0.00424 D1826 -1.48116 0.00029 -0.15772 -0.02581 -0.17395 -1.65511 D1827 -1.24537 0.00014 0.00799 0.00764 0.01411 -1.23125 D1828 -0.01161 0.00001 0.00102 0.00258 0.00453 -0.00708 D1829 -0.62218 -0.00009 0.00632 0.00366 0.01341 -0.60877 D1830 -2.07620 0.00015 -0.16202 -0.03184 -0.18344 -2.25964 D1831 -1.84041 0.00000 0.00369 0.00161 0.00462 -1.83578 D1832 2.04084 -0.00027 -0.01241 -0.04556 -0.05956 1.98128 D1833 1.43027 -0.00037 -0.00711 -0.04448 -0.05068 1.37959 D1834 -0.02375 -0.00012 -0.17545 -0.07997 -0.24753 -0.27128 D1835 0.21204 -0.00027 -0.00974 -0.04653 -0.05947 0.15258 D1836 1.89825 0.00001 -0.00205 0.00615 0.00492 1.90317 D1837 0.05500 0.00009 -0.00298 0.00416 0.00024 0.05525 D1838 -0.46972 0.00017 -0.00608 0.01059 -0.00069 -0.47042 D1839 1.66148 0.00000 -0.00341 0.00255 -0.00164 1.65984 D1840 1.93503 -0.00013 -0.00277 -0.00569 -0.01316 1.92187 D1841 0.46456 0.00005 -0.01711 0.00287 -0.01196 0.45260 D1842 -0.21516 0.00011 -0.00735 0.00202 -0.00867 -0.22382 D1843 -0.73989 0.00019 -0.01045 0.00845 -0.00960 -0.74949 D1844 1.39132 0.00001 -0.00777 0.00041 -0.01055 1.38077 D1845 1.66487 -0.00012 -0.00714 -0.00783 -0.02207 1.64280 D1846 0.19440 0.00007 -0.02147 0.00072 -0.02087 0.17353 D1847 -0.93538 0.00007 -0.00567 -0.00273 -0.01180 -0.94717 D1848 -1.46011 0.00016 -0.00877 0.00370 -0.01273 -1.47284 D1849 0.67110 -0.00002 -0.00610 -0.00434 -0.01368 0.65742 D1850 0.94465 -0.00015 -0.00546 -0.01258 -0.02520 0.91945 D1851 -0.52582 0.00003 -0.01980 -0.00403 -0.02400 -0.54982 D1852 1.82685 0.00024 -0.00965 -0.00553 -0.01096 1.81589 D1853 1.30212 0.00032 -0.01274 0.00090 -0.01190 1.29022 D1854 -2.84986 0.00014 -0.01007 -0.00714 -0.01284 -2.86270 D1855 -2.57631 0.00001 -0.00943 -0.01538 -0.02437 -2.60068 D1856 2.23641 0.00020 -0.02377 -0.00682 -0.02317 2.21324 D1857 0.45583 0.00017 0.00958 -0.00116 0.00893 0.46476 D1858 1.34355 0.00004 0.00197 -0.00149 0.00205 1.34560 D1859 0.01498 0.00004 0.00302 -0.00104 0.00218 0.01716 D1860 2.14382 0.00017 0.00118 0.00155 0.00460 2.14841 D1861 -0.90158 0.00016 0.00966 0.00040 0.00886 -0.89272 D1862 -0.01386 0.00002 0.00204 0.00007 0.00198 -0.01188 D1863 -1.34243 0.00002 0.00310 0.00053 0.00212 -1.34031 D1864 0.78640 0.00015 0.00126 0.00312 0.00453 0.79094 D1865 -0.00024 0.00003 0.00672 -0.00222 0.00464 0.00441 D1866 0.88749 -0.00010 -0.00089 -0.00255 -0.00224 0.88525 D1867 -0.44109 -0.00010 0.00016 -0.00209 -0.00210 -0.44318 D1868 1.68775 0.00003 -0.00168 0.00050 0.00032 1.68807 D1869 -1.71084 0.00010 0.01144 -0.00384 0.00634 -1.70451 D1870 -0.82312 -0.00004 0.00383 -0.00417 -0.00055 -0.82366 D1871 -2.15169 -0.00003 0.00488 -0.00371 -0.00041 -2.15210 D1872 -0.02286 0.00009 0.00304 -0.00112 0.00201 -0.02085 D1873 0.94046 -0.00006 0.00453 0.00029 0.00950 0.94996 D1874 0.23642 -0.00024 0.00980 -0.00478 0.00913 0.24555 D1875 -0.05223 -0.00009 0.00389 -0.00333 0.00096 -0.05127 D1876 -1.81237 -0.00024 0.00813 0.00631 0.00987 -1.80250 D1877 1.46548 -0.00020 0.00496 -0.00626 0.00688 1.47237 D1878 0.76144 -0.00038 0.01024 -0.01134 0.00651 0.76796 D1879 0.47279 -0.00023 0.00433 -0.00989 -0.00165 0.47114 D1880 -1.28735 -0.00038 0.00856 -0.00025 0.00725 -1.28010 D1881 0.42682 0.00000 0.01965 0.00553 0.02788 0.45470 D1882 -0.27722 -0.00019 0.02493 0.00045 0.02751 -0.24971 D1883 -0.56588 -0.00004 0.01902 0.00190 0.01934 -0.54653 D1884 -2.32601 -0.00019 0.02326 0.01154 0.02825 -2.29777 D1885 -0.97322 0.00022 0.00573 0.00944 0.02260 -0.95062 D1886 -1.67726 0.00003 0.01100 0.00436 0.02223 -1.65502 D1887 -1.96591 0.00018 0.00509 0.00581 0.01407 -1.95184 D1888 2.55714 0.00003 0.00933 0.01545 0.02297 2.58011 D1889 -0.72109 0.00006 0.00664 0.00246 0.01330 -0.70779 D1890 -1.42513 -0.00013 0.01192 -0.00262 0.01294 -1.41220 D1891 -1.71379 0.00002 0.00601 -0.00117 0.00477 -1.70902 D1892 2.80926 -0.00012 0.01025 0.00847 0.01367 2.82294 D1893 1.43978 -0.00013 0.00725 -0.00690 0.00052 1.44030 D1894 0.03475 -0.00004 -0.00413 -0.00249 -0.00692 0.02783 D1895 0.57885 -0.00018 -0.00622 -0.00814 -0.01480 0.56405 D1896 -0.20017 -0.00009 -0.00795 0.00253 -0.00543 -0.20561 D1897 0.96246 -0.00005 -0.00438 -0.00305 -0.00808 0.95438 D1898 -1.67578 0.00011 -0.00022 0.00451 0.00404 -1.67174 D1899 -1.41132 0.00000 -0.00445 0.00165 -0.00284 -1.41415 D1900 -1.54519 0.00003 0.00126 0.00280 0.00532 -1.53987 D1901 -1.00109 -0.00011 -0.00083 -0.00285 -0.00256 -1.00366 D1902 -1.78011 -0.00002 -0.00256 0.00782 0.00680 -1.77331 D1903 -0.61748 0.00002 0.00101 0.00224 0.00415 -0.61332 D1904 3.02746 0.00018 0.00517 0.00980 0.01628 3.04374 D1905 -2.99126 0.00007 0.00094 0.00694 0.00940 -2.98186 D1906 -1.73655 -0.00001 -0.00017 0.00152 0.00288 -1.73367 D1907 -1.19245 -0.00015 -0.00226 -0.00413 -0.00500 -1.19745 D1908 -1.97147 -0.00005 -0.00398 0.00654 0.00436 -1.96711 D1909 -0.80884 -0.00002 -0.00042 0.00096 0.00171 -0.80712 D1910 2.83611 0.00014 0.00375 0.00852 0.01384 2.84995 D1911 3.10057 0.00003 -0.00049 0.00566 0.00696 3.10753 D1912 -0.36400 0.00002 -0.01636 -0.00445 -0.01982 -0.38382 D1913 0.18010 -0.00012 -0.01845 -0.01010 -0.02770 0.15240 D1914 -0.59892 -0.00003 -0.02018 0.00057 -0.01834 -0.61726 D1915 0.56371 0.00001 -0.01661 -0.00501 -0.02098 0.54273 D1916 -2.07453 0.00017 -0.01245 0.00255 -0.00886 -2.08339 D1917 -1.81007 0.00006 -0.01668 -0.00031 -0.01574 -1.82581 D1918 0.58462 -0.00008 -0.00911 -0.00460 -0.01514 0.56948 D1919 1.12872 -0.00022 -0.01120 -0.01025 -0.02302 1.10570 D1920 0.34970 -0.00013 -0.01293 0.00042 -0.01365 0.33604 D1921 1.51233 -0.00009 -0.00936 -0.00516 -0.01630 1.49603 D1922 -1.12591 0.00007 -0.00520 0.00240 -0.00418 -1.13009 D1923 -0.86145 -0.00004 -0.00943 -0.00046 -0.01106 -0.87251 D1924 -0.97737 0.00005 0.00295 0.00259 0.00648 -0.97089 D1925 0.10848 0.00012 0.01224 0.00404 0.01582 0.12430 D1926 -0.53255 0.00009 0.00156 0.00555 0.00793 -0.52462 D1927 -0.03557 0.00005 0.00419 0.00196 0.00668 -0.02889 D1928 1.38566 -0.00005 0.00514 -0.00311 0.00209 1.38775 D1929 1.56983 0.00000 0.01226 -0.00490 0.00609 1.57592 D1930 -0.48737 -0.00003 0.01494 0.00075 0.01407 -0.47330 D1931 0.59849 0.00004 0.02422 0.00220 0.02341 0.62190 D1932 -0.04254 0.00001 0.01355 0.00371 0.01552 -0.02703 D1933 0.45444 -0.00002 0.01618 0.00012 0.01426 0.46870 D1934 1.87566 -0.00013 0.01713 -0.00495 0.00968 1.88534 D1935 2.05984 -0.00007 0.02424 -0.00675 0.01367 2.07351 D1936 -1.51138 0.00010 0.00892 0.00492 0.01544 -1.49594 D1937 -0.42553 0.00018 0.01820 0.00637 0.02478 -0.40075 D1938 -1.06656 0.00014 0.00753 0.00788 0.01689 -1.04967 D1939 -0.56958 0.00011 0.01016 0.00429 0.01564 -0.55394 D1940 0.85165 0.00001 0.01110 -0.00078 0.01105 0.86270 D1941 1.03582 0.00006 0.01822 -0.00258 0.01505 1.05086 D1942 0.63560 -0.00008 -0.00228 -0.00248 -0.00576 0.62984 D1943 1.72146 0.00000 0.00701 -0.00103 0.00358 1.72504 D1944 1.08043 -0.00004 -0.00367 0.00048 -0.00431 1.07611 D1945 1.57741 -0.00007 -0.00104 -0.00311 -0.00556 1.57184 D1946 2.99863 -0.00017 -0.00009 -0.00818 -0.01015 2.98848 D1947 -3.10038 -0.00012 0.00703 -0.00997 -0.00615 -3.10654 D1948 0.77505 0.00004 0.00242 -0.00094 0.00046 0.77552 D1949 1.86091 0.00011 0.01170 0.00051 0.00980 1.87072 D1950 1.21988 0.00008 0.00102 0.00202 0.00191 1.22179 D1951 1.71686 0.00004 0.00366 -0.00157 0.00066 1.71752 D1952 3.13809 -0.00006 0.00460 -0.00664 -0.00393 3.13416 D1953 -2.96093 -0.00001 0.01172 -0.00844 0.00007 -2.96086 D1954 0.83997 -0.00040 0.00327 -0.02324 -0.01832 0.82164 D1955 1.47170 -0.00009 0.00307 -0.01619 -0.01176 1.45994 D1956 0.86643 -0.00026 -0.00022 -0.01324 -0.01288 0.85355 D1957 1.49817 0.00005 -0.00042 -0.00619 -0.00632 1.49185 D1958 -0.38414 -0.00034 -0.00201 -0.01253 -0.01324 -0.39738 D1959 0.24759 -0.00003 -0.00221 -0.00548 -0.00668 0.24091 D1960 -1.06895 -0.00031 -0.00045 -0.00645 -0.00984 -1.07879 D1961 -0.43722 0.00001 -0.00064 0.00060 -0.00327 -0.44049 D1962 -0.72284 -0.00034 -0.00180 -0.01189 -0.01324 -0.73608 D1963 -0.09111 -0.00003 -0.00199 -0.00484 -0.00668 -0.09779 D1964 -1.50273 -0.00030 -0.00179 -0.00694 -0.00897 -1.51169 D1965 -0.87099 0.00001 -0.00199 0.00011 -0.00241 -0.87340 D1966 -1.48596 0.00003 -0.00359 -0.00334 -0.00619 -1.49215 D1967 -1.83586 0.00012 -0.00137 0.00559 0.00441 -1.83145 D1968 -0.93036 0.00004 -0.00144 -0.00020 -0.00058 -0.93094 D1969 0.26618 -0.00008 -0.00090 -0.00331 -0.00347 0.26271 D1970 0.92585 0.00023 0.00123 0.00022 0.00164 0.92749 D1971 -0.23307 0.00004 -0.00197 -0.00788 -0.00741 -0.24047 D1972 -0.58297 0.00013 0.00025 0.00106 0.00319 -0.57977 D1973 0.32253 0.00005 0.00018 -0.00474 -0.00180 0.32074 D1974 1.51907 -0.00007 0.00072 -0.00785 -0.00468 1.51439 D1975 2.17874 0.00024 0.00285 -0.00432 0.00042 2.17917 D1976 -1.28512 -0.00003 -0.00218 -0.00371 -0.00472 -1.28984 D1977 -1.63502 0.00006 0.00004 0.00522 0.00588 -1.62914 D1978 -0.72952 -0.00001 -0.00003 -0.00057 0.00089 -0.72863 D1979 0.46702 -0.00014 0.00052 -0.00368 -0.00200 0.46502 D1980 1.12669 0.00017 0.00264 -0.00015 0.00311 1.12980 D1981 0.79308 0.00001 -0.00301 0.00264 -0.00024 0.79285 D1982 0.44318 0.00010 -0.00080 0.01157 0.01036 0.45355 D1983 1.34869 0.00002 -0.00086 0.00578 0.00537 1.35406 D1984 2.54522 -0.00010 -0.00032 0.00267 0.00249 2.54771 D1985 -3.07829 0.00021 0.00181 0.00620 0.00759 -3.07070 D1986 0.30469 0.00002 -0.00053 -0.00583 -0.00524 0.29945 D1987 -0.04521 0.00011 0.00169 0.00310 0.00536 -0.03985 D1988 0.86029 0.00003 0.00162 -0.00269 0.00037 0.86066 D1989 2.05682 -0.00009 0.00217 -0.00580 -0.00251 2.05431 D1990 2.71650 0.00022 0.00429 -0.00227 0.00259 2.71909 D1991 -2.75918 0.00005 -0.00638 0.02069 0.01488 -2.74430 D1992 -1.49195 -0.00003 -0.00255 0.01628 0.01275 -1.47920 D1993 -3.09963 0.00006 0.00662 0.00951 0.00459 -3.09505 D1994 1.76108 0.00003 0.00598 0.00593 0.00443 1.76551 D1995 -1.62192 0.00014 0.00509 0.00971 0.01064 -1.61128 D1996 0.72427 0.00007 0.00346 0.00374 0.00725 0.73152 D1997 -3.11466 0.00009 0.00092 -0.00414 -0.00287 -3.11753 D1998 2.44839 -0.00019 -0.00132 -0.01016 -0.01131 2.43708 D1999 1.53027 0.00004 0.00234 0.00504 0.00812 1.53839 D2000 1.61771 -0.00010 -0.00034 -0.00146 -0.00127 1.61644 D2001 -0.03615 0.00004 0.00207 0.00472 0.00678 -0.02937 D2002 2.40812 0.00006 -0.00047 -0.00316 -0.00335 2.40477 D2003 1.68798 -0.00021 -0.00271 -0.00918 -0.01179 1.67619 D2004 0.76986 0.00001 0.00095 0.00602 0.00764 0.77750 D2005 0.85730 -0.00012 -0.00173 -0.00048 -0.00175 0.85555 D2006 -2.42704 0.00011 0.00279 0.00938 0.01113 -2.41591 D2007 0.01722 0.00013 0.00024 0.00150 0.00101 0.01823 D2008 -0.70292 -0.00014 -0.00200 -0.00452 -0.00743 -0.71035 D2009 -1.62103 0.00009 0.00166 0.01068 0.01200 -1.60904 D2010 -1.53359 -0.00005 -0.00101 0.00418 0.00261 -1.53098 D2011 -1.67020 0.00013 0.00259 0.01045 0.01236 -1.65784 D2012 0.77407 0.00015 0.00004 0.00257 0.00224 0.77630 D2013 0.05393 -0.00013 -0.00220 -0.00344 -0.00621 0.04772 D2014 -0.86419 0.00010 0.00146 0.01175 0.01322 -0.85096 D2015 -0.77675 -0.00004 -0.00122 0.00525 0.00384 -0.77291 D2016 -0.83250 0.00008 0.00020 0.00780 0.00870 -0.82381 D2017 1.61176 0.00010 -0.00235 -0.00009 -0.00143 1.61033 D2018 0.89162 -0.00017 -0.00459 -0.00610 -0.00987 0.88175 D2019 -0.02650 0.00006 -0.00093 0.00910 0.00956 -0.01694 D2020 0.06094 -0.00008 -0.00360 0.00260 0.00017 0.06111 D2021 -0.85878 0.00014 0.00245 0.01271 0.01495 -0.84382 D2022 1.58549 0.00016 -0.00010 0.00483 0.00483 1.59031 D2023 0.86535 -0.00012 -0.00233 -0.00118 -0.00361 0.86173 D2024 -0.05277 0.00011 0.00133 0.01401 0.01582 -0.03695 D2025 0.03467 -0.00003 -0.00135 0.00751 0.00643 0.04110 D2026 -0.79493 -0.00005 -0.00092 -0.00236 -0.00394 -0.79887 D2027 0.22559 0.00005 0.00041 0.00041 -0.00017 0.22542 D2028 3.03083 0.00002 -0.00074 -0.00191 -0.00270 3.02813 D2029 -2.44564 0.00012 0.00164 0.00721 0.00840 -2.43724 D2030 -1.48595 -0.00003 -0.00034 -0.00317 -0.00386 -1.48981 D2031 -1.57128 0.00011 0.00298 0.00300 0.00543 -1.56585 D2032 0.89267 0.00005 -0.00219 0.00136 -0.00181 0.89085 D2033 2.51713 -0.00009 -0.00532 -0.00797 -0.01267 2.50446 D2034 1.32435 -0.00008 -0.00365 -0.00511 -0.00914 1.31521 D2035 -0.00759 -0.00001 -0.00038 -0.00013 -0.00046 -0.00805 D2036 1.01293 0.00009 0.00095 0.00263 0.00331 1.01624 D2037 -2.46501 0.00006 -0.00020 0.00032 0.00078 -2.46424 D2038 -1.65830 0.00016 0.00218 0.00944 0.01187 -1.64642 D2039 -0.69861 0.00001 0.00020 -0.00094 -0.00038 -0.69899 D2040 -0.78394 0.00015 0.00352 0.00522 0.00891 -0.77503 D2041 1.68001 0.00009 -0.00165 0.00358 0.00167 1.68167 D2042 -2.97871 -0.00005 -0.00478 -0.00575 -0.00919 -2.98790 D2043 2.11169 -0.00004 -0.00311 -0.00288 -0.00566 2.10603 D2044 2.55944 -0.00004 0.00196 -0.00158 -0.00055 2.55889 D2045 -2.70322 0.00006 0.00328 0.00119 0.00321 -2.70001 D2046 0.10202 0.00003 0.00214 -0.00113 0.00068 0.10270 D2047 0.90873 0.00013 0.00452 0.00799 0.01178 0.92052 D2048 1.86842 -0.00001 0.00254 -0.00239 -0.00047 1.86795 D2049 1.78309 0.00012 0.00585 0.00378 0.00882 1.79191 D2050 -2.03615 0.00006 0.00069 0.00214 0.00157 -2.03457 D2051 -0.41168 -0.00008 -0.00244 -0.00720 -0.00928 -0.42096 D2052 -1.60446 -0.00006 -0.00078 -0.00433 -0.00576 -1.61022 D2053 1.74488 -0.00013 0.00042 -0.00399 -0.00433 1.74054 D2054 2.76540 -0.00003 0.00175 -0.00122 -0.00057 2.76483 D2055 -0.71255 -0.00006 0.00061 -0.00354 -0.00310 -0.71564 D2056 0.09417 0.00005 0.00298 0.00558 0.00800 0.10217 D2057 1.05386 -0.00010 0.00100 -0.00480 -0.00425 1.04960 D2058 0.96853 0.00003 0.00432 0.00137 0.00504 0.97356 D2059 -2.85071 -0.00003 -0.00084 -0.00027 -0.00221 -2.85292 D2060 -1.22625 -0.00017 -0.00398 -0.00961 -0.01306 -1.23931 D2061 -2.41903 -0.00015 -0.00231 -0.00674 -0.00954 -2.42856 D2062 0.84717 -0.00007 0.00028 0.00004 -0.00061 0.84656 D2063 1.86769 0.00003 0.00161 0.00281 0.00316 1.87085 D2064 -1.61025 0.00000 0.00047 0.00049 0.00063 -1.60963 D2065 -0.80354 0.00010 0.00284 0.00961 0.01172 -0.79181 D2066 0.15615 -0.00005 0.00086 -0.00077 -0.00053 0.15562 D2067 0.07082 0.00009 0.00418 0.00540 0.00876 0.07958 D2068 2.53477 0.00003 -0.00098 0.00375 0.00152 2.53628 D2069 -2.12395 -0.00011 -0.00412 -0.00558 -0.00934 -2.13329 D2070 2.96645 -0.00010 -0.00245 -0.00271 -0.00581 2.96064 D2071 -0.71076 -0.00007 -0.00193 -0.00249 -0.00492 -0.71568 D2072 -2.59194 0.00007 0.00114 0.00138 0.00228 -2.58965 D2073 2.90078 0.00004 0.00083 -0.00189 -0.00105 2.89973 D2074 -1.51226 -0.00004 -0.00266 -0.00512 -0.00819 -1.52046 D2075 0.07157 -0.00003 -0.00146 -0.00016 -0.00146 0.07010 D2076 -1.80961 0.00011 0.00162 0.00372 0.00574 -1.80387 D2077 -2.60008 0.00008 0.00130 0.00045 0.00241 -2.59767 D2078 -0.72994 0.00001 -0.00219 -0.00279 -0.00474 -0.73468 D2079 2.63801 -0.00005 0.00093 -0.00158 -0.00150 2.63651 D2080 0.75684 0.00008 0.00401 0.00230 0.00570 0.76253 D2081 -0.03363 0.00005 0.00369 -0.00097 0.00237 -0.03127 D2082 1.83651 -0.00002 0.00020 -0.00421 -0.00478 1.83173 D2083 1.83659 -0.00013 -0.00050 -0.00350 -0.00466 1.83192 D2084 -0.04459 0.00000 0.00258 0.00038 0.00254 -0.04205 D2085 -0.83506 -0.00003 0.00226 -0.00289 -0.00079 -0.83585 D2086 1.03508 -0.00010 -0.00123 -0.00613 -0.00794 1.02714 D2087 0.91772 -0.00009 -0.00093 -0.00080 -0.00256 0.91516 D2088 -0.96346 0.00004 0.00215 0.00308 0.00465 -0.95881 D2089 -1.75393 0.00001 0.00183 -0.00019 0.00132 -1.75261 D2090 0.11621 -0.00006 -0.00166 -0.00343 -0.00583 0.11038 D2091 -0.50653 0.00003 -0.00224 -0.00122 -0.00410 -0.51063 D2092 -1.65910 0.00005 -0.00122 0.00048 -0.00149 -1.66059 D2093 -2.73024 0.00023 0.00046 0.00484 0.00505 -2.72519 D2094 -1.40748 0.00002 -0.02008 -0.01596 -0.03542 -1.44289 D2095 2.91838 0.00001 -0.00380 0.00358 -0.00062 2.91776 D2096 0.02451 -0.00005 -0.00133 -0.00217 -0.00395 0.02055 D2097 -1.12806 -0.00003 -0.00031 -0.00047 -0.00134 -1.12940 D2098 -2.19920 0.00015 0.00137 0.00389 0.00520 -2.19400 D2099 -0.87644 -0.00006 -0.01917 -0.01691 -0.03527 -0.91171 D2100 -2.83377 -0.00007 -0.00289 0.00263 -0.00047 -2.83424 D2101 2.85785 -0.00001 0.00110 -0.00620 -0.00527 2.85258 D2102 1.70528 0.00001 0.00212 -0.00450 -0.00266 1.70262 D2103 0.63414 0.00018 0.00380 -0.00014 0.00389 0.63803 D2104 1.95690 -0.00002 -0.01674 -0.02094 -0.03658 1.92032 D2105 -0.00043 -0.00003 -0.00046 -0.00140 -0.00178 -0.00221 D2106 2.22134 -0.00007 0.00097 -0.00959 -0.00848 2.21286 D2107 1.06878 -0.00004 0.00199 -0.00790 -0.00587 1.06290 D2108 -0.00237 0.00013 0.00367 -0.00354 0.00067 -0.00170 D2109 1.32039 -0.00008 -0.01688 -0.02434 -0.03979 1.28060 D2110 -0.63694 -0.00008 -0.00059 -0.00480 -0.00499 -0.64193 D2111 1.08622 -0.00014 -0.00474 -0.01053 -0.01219 1.07402 D2112 -0.06635 -0.00012 -0.00372 -0.00883 -0.00959 -0.07594 D2113 -1.13749 0.00006 -0.00204 -0.00447 -0.00304 -1.14053 D2114 0.18527 -0.00015 -0.02258 -0.02527 -0.04351 0.14176 D2115 -1.77206 -0.00016 -0.00630 -0.00573 -0.00871 -1.78077 D2116 1.17282 -0.00004 -0.00052 -0.00923 -0.00977 1.16305 D2117 0.02025 -0.00001 0.00050 -0.00753 -0.00716 0.01309 D2118 -1.05089 0.00016 0.00218 -0.00317 -0.00062 -1.05151 D2119 0.27187 -0.00004 -0.01837 -0.02397 -0.04108 0.23079 D2120 -1.68546 -0.00005 -0.00208 -0.00443 -0.00628 -1.69174 D2121 1.56028 0.00001 0.00122 -0.00269 -0.00181 1.55847 D2122 -0.22469 -0.00014 0.00670 -0.01807 -0.00923 -0.23391 D2123 -1.00802 -0.00019 0.00439 -0.01749 -0.01386 -1.02188 D2124 -1.87132 -0.00011 0.00379 -0.01486 -0.01165 -1.88297 D2125 -1.73643 -0.00006 0.00703 -0.00832 -0.00158 -1.73801 D2126 -1.19296 -0.00003 0.04370 -0.02615 0.01454 -1.17842 D2127 0.11371 -0.00011 0.00778 -0.01665 -0.00883 0.10488 D2128 1.21790 0.00006 -0.00116 -0.01504 -0.01332 1.20458 D2129 0.64100 0.00001 0.00143 -0.00968 -0.00435 0.63664 D2130 -0.14234 -0.00004 -0.00089 -0.00910 -0.00898 -0.15132 D2131 -1.00563 0.00005 -0.00148 -0.00646 -0.00677 -1.01241 D2132 -0.87074 0.00009 0.00175 0.00007 0.00329 -0.86745 D2133 -0.32728 0.00013 0.03843 -0.01776 0.01941 -0.30786 D2134 0.97940 0.00004 0.00250 -0.00826 -0.00396 0.97544 D2135 2.08359 0.00022 -0.00644 -0.00665 -0.00845 2.07514 D2136 1.62395 -0.00030 0.00337 -0.01221 -0.00550 1.61845 D2137 0.84062 -0.00035 0.00105 -0.01163 -0.01013 0.83049 D2138 -0.02268 -0.00026 0.00046 -0.00899 -0.00792 -0.03060 D2139 0.11221 -0.00022 0.00370 -0.00246 0.00215 0.11436 D2140 0.65568 -0.00018 0.04037 -0.02029 0.01827 0.67395 D2141 1.96235 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2.74212 D2824 -0.12381 0.00004 0.00180 -0.00685 -0.00472 -0.12852 D2825 0.83025 0.00007 0.00335 -0.00704 -0.00199 0.82826 D2826 -0.96489 0.00010 0.00100 -0.00848 -0.00806 -0.97295 D2827 -0.01083 0.00013 0.00255 -0.00867 -0.00533 -0.01616 D2828 -0.84906 0.00019 0.00598 0.00008 0.00587 -0.84319 D2829 0.10500 0.00022 0.00754 -0.00010 0.00860 0.11360 D2830 1.99209 0.00021 0.00775 0.01965 0.02411 2.01620 D2831 2.94615 0.00024 0.00931 0.01946 0.02683 2.97298 D2832 0.94118 0.00017 0.00655 0.00179 0.00749 0.94867 D2833 1.89524 0.00020 0.00810 0.00161 0.01021 1.90545 D2834 -0.19891 0.00008 -0.00098 0.00664 0.00527 -0.19364 D2835 -1.37732 -0.00007 -0.00392 0.00160 -0.00233 -1.37964 D2836 0.13529 0.00002 -0.00092 0.00416 0.00374 0.13903 D2837 0.46228 0.00002 -0.00051 0.00422 0.00410 0.46638 D2838 -1.72788 -0.00001 -0.00100 0.00017 -0.00104 -1.72891 D2839 0.94283 -0.00005 -0.00200 -0.00039 -0.00205 0.94078 D2840 0.48589 -0.00004 -0.00553 0.00373 -0.00258 0.48331 D2841 -0.69252 -0.00019 -0.00846 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D2859 -1.28608 0.00007 0.01660 0.01795 0.03639 -1.24969 D2860 -1.07213 0.00005 -0.00130 0.00343 0.00207 -1.07006 D2861 -2.89518 0.00006 0.00400 0.00199 0.00615 -2.88903 D2862 -0.00425 -0.00010 -0.00059 -0.00178 -0.00241 -0.00665 D2863 -0.65434 0.00000 -0.00058 -0.00228 -0.00365 -0.65799 D2864 -1.93930 0.00001 0.01857 0.01398 0.03443 -1.90487 D2865 -1.72535 -0.00001 0.00067 -0.00055 0.00012 -1.72524 D2866 -0.71486 -0.00007 -0.00380 -0.00516 -0.00935 -0.72421 D2867 2.17607 -0.00023 -0.00839 -0.00892 -0.01791 2.15816 D2868 1.52598 -0.00013 -0.00838 -0.00943 -0.01915 1.50683 D2869 0.24102 -0.00012 0.01077 0.00683 0.01893 0.25995 D2870 0.45496 -0.00014 -0.00713 -0.00769 -0.01539 0.43958 D2871 1.78923 0.00013 0.00501 0.00025 0.00490 1.79413 D2872 0.28420 -0.00027 0.00704 -0.01234 -0.00495 0.27925 D2873 -0.32465 -0.00014 0.00746 -0.01250 -0.00497 -0.32962 D2874 1.46239 -0.00002 0.00670 -0.00254 0.00443 1.46682 D2875 0.85354 0.00011 0.00712 -0.00270 0.00440 0.85795 D2876 -0.11423 -0.00010 0.00290 -0.00513 -0.00180 -0.11603 D2877 -0.72308 0.00003 0.00332 -0.00529 -0.00182 -0.72490 D2878 -0.43787 -0.00013 0.00497 -0.00435 0.00060 -0.43727 D2879 -1.04671 0.00000 0.00539 -0.00451 0.00057 -1.04614 D2880 -0.91838 -0.00005 0.00616 -0.00119 0.00632 -0.91207 D2881 -1.52723 0.00008 0.00658 -0.00135 0.00629 -1.52094 D2882 1.79825 -0.00008 0.00630 -0.00063 0.00739 1.80564 D2883 1.18940 0.00005 0.00672 -0.00079 0.00736 1.19677 D2884 -1.48681 -0.00002 0.00867 0.00545 0.01470 -1.47211 D2885 0.04187 0.00002 -0.00175 -0.00094 -0.00175 0.04012 D2886 0.83254 -0.00010 -0.00295 -0.00167 -0.00383 0.82871 D2887 1.66114 -0.00014 -0.00083 -0.00524 -0.00650 1.65464 D2888 0.81514 -0.00004 -0.00156 -0.00001 -0.00064 0.81450 D2889 2.43805 -0.00026 -0.00051 -0.00774 -0.00831 2.42973 D2890 -0.72983 -0.00004 -0.00162 -0.00257 -0.00421 -0.73404 D2891 0.06084 -0.00015 -0.00282 -0.00330 -0.00629 0.05455 D2892 0.88944 -0.00020 -0.00071 -0.00686 -0.00896 0.88048 D2893 0.04344 -0.00010 -0.00143 -0.00164 -0.00310 0.04034 D2894 1.66635 -0.00031 -0.00038 -0.00937 -0.01078 1.65557 D2895 -1.67612 0.00020 0.00239 0.00927 0.01266 -1.66346 D2896 -0.88545 0.00008 0.00120 0.00853 0.01058 -0.87487 D2897 -0.05685 0.00004 0.00331 0.00497 0.00791 -0.04894 D2898 -0.90284 0.00014 0.00259 0.01019 0.01377 -0.88908 D2899 0.72006 -0.00008 0.00363 0.00246 0.00609 0.72615 D2900 -0.83267 0.00014 0.00187 0.00387 0.00639 -0.82628 D2901 -0.04200 0.00003 0.00068 0.00313 0.00431 -0.03769 D2902 0.78660 -0.00002 0.00279 -0.00043 0.00164 0.78824 D2903 -0.05940 0.00008 0.00207 0.00480 0.00750 -0.05190 D2904 1.56351 -0.00013 0.00312 -0.00294 -0.00018 1.56333 D2905 -2.43846 0.00016 0.00170 0.00791 0.01013 -2.42834 D2906 -1.64779 0.00005 0.00050 0.00718 0.00804 -1.63974 D2907 -0.81919 0.00000 0.00262 0.00362 0.00537 -0.81381 D2908 -1.66518 0.00010 0.00189 0.00884 0.01123 -1.65395 D2909 -0.04228 -0.00011 0.00294 0.00111 0.00356 -0.03872 D2910 -0.23405 0.00000 -0.00758 0.00705 0.00106 -0.23299 D2911 -1.44860 -0.00015 -0.00776 0.00261 -0.00422 -1.45282 D2912 0.88506 -0.00018 -0.00515 0.00251 -0.00249 0.88256 D2913 0.43639 -0.00009 -0.00198 0.00360 0.00229 0.43867 D2914 0.10358 -0.00004 -0.00283 0.00504 0.00286 0.10643 D2915 -1.76599 -0.00019 -0.00783 -0.00084 -0.00936 -1.77535 D2916 0.41144 0.00003 -0.01303 0.00600 -0.00518 0.40626 D2917 -0.80311 -0.00012 -0.01320 0.00156 -0.01046 -0.81357 D2918 1.53054 -0.00015 -0.01059 0.00146 -0.00873 1.52182 D2919 1.08187 -0.00006 -0.00742 0.00255 -0.00395 1.07793 D2920 0.74906 -0.00001 -0.00827 0.00399 -0.00338 0.74568 D2921 -1.12050 -0.00016 -0.01327 -0.00190 -0.01560 -1.13610 D2922 1.53548 -0.00003 -0.00185 0.00256 0.00058 1.53606 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.300448 0.001800 NO RMS Displacement 0.009156 0.001200 NO Predicted change in Energy=-5.558703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.288651 2.695910 -3.214443 2 34 0 -1.481920 2.803858 -3.837962 3 48 0 -1.601927 4.789185 -1.868641 4 48 0 -1.325681 0.340492 -2.594845 5 34 0 -4.393508 5.117570 -2.061962 6 34 0 -5.400230 0.306561 -2.732473 7 48 0 -4.290680 4.123624 0.451064 8 48 0 -4.859500 -0.066497 0.036010 9 34 0 -1.514965 4.728645 0.884034 10 34 0 -2.005037 -0.018039 0.059535 11 48 0 -1.356092 2.131870 1.744931 12 34 0 -5.505474 2.095321 1.695203 13 48 0 -4.307679 1.307833 4.024531 14 34 0 -5.427825 -2.607644 1.010431 15 34 0 -1.606785 1.936365 4.435212 16 48 0 -1.321092 -2.552778 1.080047 17 48 0 -1.440676 -0.720385 4.933265 18 34 0 -1.542018 -3.130762 3.719900 19 34 0 -4.483895 -0.847855 5.556413 20 48 0 -4.295472 -2.471836 3.485476 21 48 0 -4.178827 -4.194081 -0.765503 22 34 0 -1.426658 -4.802751 -0.461644 23 48 0 -1.411055 -4.030671 -3.083451 24 34 0 -4.470764 -4.458898 -3.439908 25 48 0 -4.183427 -1.826210 -3.853486 26 34 0 -1.406313 -1.655272 -4.474935 27 48 0 1.458124 3.022829 -3.571868 28 34 0 4.269236 2.994737 -3.981343 29 48 0 4.141835 4.579721 -1.858080 30 48 0 4.478233 0.493725 -2.838058 31 34 0 1.295315 5.393005 -2.100451 32 34 0 1.518930 0.356359 -2.621071 33 48 0 1.475747 4.585655 0.494089 34 48 0 2.027674 0.025259 0.006840 35 34 0 4.394618 4.885062 0.775493 36 34 0 4.918590 0.063823 -0.028510 37 48 0 4.670390 2.339966 1.666709 38 34 0 1.489341 2.088418 1.669028 39 48 0 1.838041 1.503519 4.322763 40 34 0 1.529198 -2.435878 1.023629 41 34 0 4.589889 1.993751 4.431309 42 48 0 4.713602 -2.571420 0.984278 43 48 0 4.588166 -0.625530 4.651578 44 34 0 4.637192 -3.075440 3.707476 45 34 0 1.439190 -0.803499 5.661164 46 48 0 1.860062 -2.645884 3.733231 47 48 0 1.741644 -4.487334 -0.802734 48 34 0 4.544632 -4.801489 -0.587485 49 48 0 4.334175 -3.773128 -3.048179 50 34 0 1.491112 -4.555493 -3.512053 51 48 0 1.630293 -1.915104 -4.239851 52 34 0 4.410886 -1.653365 -4.613512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055997 0.0048893 0.0048705 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9026.2925450213 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31660 LenP2D= 65712. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.93257637 A.U. after 11 cycles Convg = 0.5998D-08 -V/T = 2.3048 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31660 LenP2D= 65712. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000042321 0.000401566 0.002819189 2 34 -0.000106751 0.001145461 0.000022176 3 48 -0.001889233 -0.002039282 0.003358915 4 48 0.001207098 -0.001387623 0.001545986 5 34 0.000587875 0.000674520 -0.002139479 6 34 0.000601474 -0.000352472 -0.000406196 7 48 -0.000032172 -0.001291075 0.002243303 8 48 -0.000660572 -0.001601707 0.000222094 9 34 0.000839380 0.001296190 -0.001171191 10 34 -0.000121718 0.000758844 -0.001081971 11 48 -0.001792912 0.000545729 0.001394390 12 34 0.001077057 0.001541477 -0.000559615 13 48 0.000938686 -0.002935605 -0.000167992 14 34 0.001097914 0.002360843 -0.000733280 15 34 0.001376097 -0.002143266 0.001494565 16 48 0.001913164 -0.001377559 0.001446182 17 48 0.002997874 0.004684013 -0.002825234 18 34 -0.003119931 -0.000330372 0.000914553 19 34 0.001437089 0.000882657 0.002470668 20 48 -0.004168803 -0.000836553 0.001226133 21 48 -0.002050234 -0.001646394 -0.000483966 22 34 -0.001164668 -0.000426576 0.000289611 23 48 -0.003641295 -0.000391967 -0.004295251 24 34 0.004439991 0.000374466 0.009245311 25 48 -0.001113290 0.001071979 -0.000554986 26 34 -0.001242519 0.000678976 -0.000629413 27 48 0.001534261 -0.000081168 -0.000909974 28 34 -0.000065038 -0.000129232 -0.000493588 29 48 0.000924169 0.001156851 -0.000199670 30 48 -0.002197888 -0.000937333 0.000324595 31 34 -0.002590179 -0.000211984 -0.001525265 32 34 0.002477100 0.001351546 -0.001094658 33 48 0.002755967 -0.001559154 0.002743664 34 48 0.000005662 0.000244360 0.003633386 35 34 -0.000730836 -0.001611543 -0.003813091 36 34 0.000317913 -0.000652973 -0.000065057 37 48 -0.000241931 0.001248490 -0.002296053 38 34 -0.000878558 0.001045143 0.000503139 39 48 0.001274351 0.000218079 -0.002732704 40 34 0.000367237 -0.000461804 0.000773508 41 34 -0.000477018 -0.000567216 0.001037843 42 48 -0.000114576 0.000215181 -0.001464934 43 48 0.000559747 0.000227554 -0.000390049 44 34 -0.000151539 -0.000122110 0.000612148 45 34 0.000008975 -0.000339861 0.000388146 46 48 0.000142278 0.001411742 -0.002956179 47 48 -0.001756287 0.001819782 -0.001919065 48 34 -0.000325756 -0.001719679 -0.000252187 49 48 0.000723926 0.003009881 0.000642128 50 34 -0.000349009 -0.000033219 -0.002765563 51 48 0.000607876 -0.001379847 -0.002035579 52 34 0.000811873 -0.001797759 0.000610554 ------------------------------------------------------------------- Cartesian Forces: Max 0.009245311 RMS 0.001758679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002374453 RMS 0.000180036 Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 44 45 DE= -1.87D-03 DEPred=-5.56D-03 R= 3.37D-01 Trust test= 3.37D-01 RLast= 9.67D-01 DXMaxT set to 3.00D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00284 0.00702 0.00725 0.00991 0.01039 Eigenvalues --- 0.01150 0.01285 0.01360 0.01390 0.01431 Eigenvalues --- 0.01522 0.01582 0.01636 0.01712 0.01818 Eigenvalues --- 0.01842 0.01909 0.02010 0.02034 0.02077 Eigenvalues --- 0.02109 0.02157 0.02164 0.02195 0.02248 Eigenvalues --- 0.02307 0.02347 0.02395 0.02467 0.02536 Eigenvalues --- 0.02558 0.02575 0.02683 0.02699 0.02811 Eigenvalues --- 0.02883 0.02941 0.03020 0.03136 0.03189 Eigenvalues --- 0.03196 0.03289 0.03356 0.03489 0.03554 Eigenvalues --- 0.03580 0.03586 0.03659 0.03686 0.03787 Eigenvalues --- 0.03810 0.03829 0.03928 0.04001 0.04338 Eigenvalues --- 0.04413 0.04549 0.04611 0.04653 0.04693 Eigenvalues --- 0.04786 0.05012 0.05042 0.05136 0.05191 Eigenvalues --- 0.05506 0.05583 0.05729 0.05896 0.05989 Eigenvalues --- 0.06248 0.06288 0.06370 0.06678 0.06856 Eigenvalues --- 0.06947 0.07703 0.07921 0.08419 0.10221 Eigenvalues --- 0.11536 0.12195 0.12364 0.12649 0.13205 Eigenvalues --- 0.13778 0.13821 0.13998 0.14452 0.14714 Eigenvalues --- 0.14903 0.15250 0.15481 0.15889 0.16370 Eigenvalues --- 0.16872 0.17067 0.17430 0.17660 0.17761 Eigenvalues --- 0.18259 0.18407 0.18869 0.19160 0.19454 Eigenvalues --- 0.19539 0.19941 0.20161 0.20470 0.20615 Eigenvalues --- 0.21066 0.21625 0.21770 0.21868 0.22047 Eigenvalues --- 0.22362 0.22460 0.22752 0.23101 0.23417 Eigenvalues --- 0.24010 0.24186 0.24537 0.24763 0.25051 Eigenvalues --- 0.25237 0.25719 0.25899 0.26383 0.26712 Eigenvalues --- 0.27054 0.27271 0.27639 0.27788 0.28135 Eigenvalues --- 0.28602 0.28787 0.29068 0.29133 0.29458 Eigenvalues --- 0.29672 0.29921 0.30051 0.31154 0.31357 Eigenvalues --- 0.31460 0.31903 0.34589 0.35354 0.49554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-5.70350712D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.98449 -1.34016 0.30327 0.65335 -0.60095 Iteration 1 RMS(Cart)= 0.01593648 RMS(Int)= 0.00507051 Iteration 2 RMS(Cart)= 0.00079984 RMS(Int)= 0.00113301 Iteration 3 RMS(Cart)= 0.00009466 RMS(Int)= 0.00102002 Iteration 4 RMS(Cart)= 0.00000832 RMS(Int)= 0.00101990 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00101990 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.43708 -0.00034 -0.03138 -0.00519 -0.03613 5.40095 R2 6.92049 -0.00026 0.01156 -0.00271 0.00924 6.92973 R3 7.24805 -0.00018 -0.00474 -0.00522 -0.00941 7.23864 R4 5.07195 0.00025 -0.00224 0.00097 -0.00036 5.07159 R5 5.06252 -0.00038 0.02280 0.00271 0.02463 5.08715 R6 7.43369 0.00002 0.07090 0.00377 0.07604 7.50973 R7 8.13289 -0.00009 0.03632 0.00373 0.04036 8.17326 R8 8.63276 -0.00002 -0.03171 -0.00786 -0.04024 8.59252 R9 5.28926 -0.00019 0.00009 -0.00289 -0.00216 5.28710 R10 5.22260 -0.00030 0.00404 -0.00484 0.00043 5.22303 R11 5.59391 -0.00062 0.03795 -0.00598 0.03134 5.62526 R12 8.53406 -0.00012 0.01132 -0.00337 0.00760 8.54166 R13 6.82748 0.00013 0.02611 0.01473 0.04248 6.86996 R14 5.20566 0.00079 0.00654 0.00570 0.01247 5.21812 R15 8.48899 0.00034 0.04992 0.00890 0.05859 8.54758 R16 7.41219 -0.00081 -0.02873 -0.01414 -0.04419 7.36800 R17 5.60976 -0.00093 -0.03723 -0.01351 -0.04719 5.56258 R18 7.34226 -0.00043 -0.09647 -0.01225 -0.10792 7.23434 R19 8.36082 -0.00036 0.00672 0.00079 0.00760 8.36841 R20 5.22187 0.00028 0.01951 0.00097 0.02011 5.24198 R21 8.87238 0.00013 0.01726 -0.00508 0.01155 8.88393 R22 8.83856 0.00004 0.03394 -0.00279 0.03001 8.86856 R23 8.31331 0.00063 0.07334 0.01487 0.08804 8.40135 R24 7.18232 -0.00133 -0.06294 0.00181 -0.06379 7.11854 R25 5.18361 0.00071 0.01368 0.00489 0.01751 5.20112 R26 7.53503 -0.00048 0.01967 -0.00911 0.01026 7.54528 R27 5.37585 -0.00077 -0.02956 -0.00736 -0.03638 5.33946 R28 8.04258 -0.00036 0.01022 0.00337 0.01328 8.05586 R29 7.68344 -0.00077 -0.07504 -0.01394 -0.08891 7.59453 R30 5.11058 -0.00033 -0.01664 -0.00223 -0.01828 5.09231 R31 5.37695 -0.00002 0.01564 0.00168 0.01725 5.39420 R32 5.10086 0.00056 -0.01654 -0.00054 -0.01653 5.08433 R33 8.02921 0.00010 0.04922 -0.00162 0.04862 8.07783 R34 5.43049 -0.00031 0.00225 -0.00480 -0.00067 5.42982 R35 7.13431 0.00008 -0.04027 0.00131 -0.03855 7.09576 R36 5.04865 0.00049 0.02172 0.00417 0.02337 5.07203 R37 8.59745 0.00003 -0.02171 -0.00735 -0.02885 8.56860 R38 5.39511 -0.00054 -0.04152 -0.00536 -0.04659 5.34853 R39 8.45683 -0.00037 -0.00013 -0.00246 -0.00242 8.45441 R40 5.29247 0.00080 0.00641 0.00457 0.01194 5.30441 R41 8.04002 0.00010 0.04060 0.00876 0.04796 8.08798 R42 5.25396 0.00089 0.01477 0.00618 0.02179 5.27575 R43 8.40704 -0.00015 0.01306 0.00130 0.01358 8.42061 R44 8.01801 0.00010 0.05201 0.01343 0.06389 8.08189 R45 8.04914 0.00003 0.02898 -0.00543 0.02388 8.07303 R46 8.16787 -0.00024 0.03879 -0.00490 0.03285 8.20072 R47 5.17855 -0.00006 0.02858 0.00312 0.03196 5.21051 R48 5.30599 0.00009 0.02235 -0.00043 0.02188 5.32787 R49 5.32290 -0.00006 0.02956 -0.00155 0.02793 5.35083 R50 7.21754 -0.00052 -0.09970 -0.01420 -0.11238 7.10516 R51 5.11927 -0.00024 -0.00115 -0.00119 0.00039 5.11966 R52 8.94166 0.00025 0.02902 -0.00252 0.02541 8.96707 R53 8.08573 0.00065 0.03566 0.01966 0.05277 8.13850 R54 7.46501 -0.00012 -0.03069 -0.00865 -0.03632 7.42869 R55 8.21730 -0.00027 -0.02992 -0.01033 -0.04177 8.17552 R56 5.37963 -0.00020 -0.01896 -0.00668 -0.02538 5.35425 R57 7.84692 -0.00065 -0.09793 -0.02915 -0.12833 7.71859 R58 5.16854 -0.00036 -0.00969 -0.00309 -0.01251 5.15602 R59 5.29749 0.00003 -0.04332 -0.00396 -0.04681 5.25067 R60 6.85509 -0.00022 -0.15050 -0.02309 -0.17105 6.68404 R61 5.00856 0.00051 0.02721 0.00509 0.03330 5.04186 R62 7.21485 0.00084 0.10490 0.03544 0.13111 7.34596 R63 5.14981 -0.00085 0.00387 -0.00153 0.00129 5.15110 R64 5.08147 0.00072 -0.00318 0.00311 -0.00063 5.08084 R65 5.11762 0.00121 0.03171 0.01196 0.04739 5.16501 R66 8.06611 0.00084 0.05468 0.02084 0.07299 8.13910 R67 5.12381 -0.00034 0.00119 -0.00430 0.00060 5.12440 R68 7.23041 -0.00051 -0.09621 -0.01749 -0.11092 7.11950 R69 7.13771 -0.00109 -0.08264 -0.00227 -0.08611 7.05160 R70 5.15806 0.00079 0.01055 0.00494 0.01419 5.17225 R71 8.35057 0.00061 0.07503 0.01548 0.09087 8.44144 R72 8.23979 -0.00041 -0.02488 -0.01034 -0.03541 8.20437 R73 5.39185 -0.00030 -0.03676 -0.00623 -0.04299 5.34886 R74 7.82990 -0.00059 -0.08979 -0.03081 -0.12063 7.70927 R75 7.71502 -0.00077 -0.10300 -0.02404 -0.12639 7.58863 R76 5.10311 0.00148 0.02708 0.01253 0.04567 5.14879 R77 6.89518 -0.00022 -0.13828 -0.02612 -0.15982 6.73536 R78 7.57505 -0.00022 -0.03064 -0.00516 -0.03510 7.53995 R79 5.61550 -0.00044 -0.01025 -0.00373 -0.01414 5.60136 R80 7.56894 -0.00026 -0.03685 -0.01371 -0.05037 7.51857 R81 5.36850 -0.00010 -0.02545 -0.00350 -0.02742 5.34108 R82 4.98601 0.00123 0.00855 0.00892 0.01857 5.00458 R83 8.67023 -0.00010 -0.04815 -0.01177 -0.05911 8.61112 R84 5.35738 -0.00093 -0.02537 -0.00073 -0.02665 5.33073 R85 6.82925 -0.00157 -0.02380 0.00872 -0.01237 6.81688 R86 5.10848 -0.00237 0.04636 -0.00286 0.04616 5.15464 R87 7.35355 -0.00100 0.12470 -0.00326 0.11932 7.47288 R88 5.16494 -0.00012 0.04098 0.00371 0.04494 5.20988 R89 6.84974 -0.00161 -0.00627 0.01197 0.00485 6.85459 R90 5.20233 -0.00021 0.04229 0.00201 0.04292 5.24526 R91 7.40371 -0.00014 -0.06827 -0.01322 -0.07998 7.32373 R92 5.63180 -0.00097 -0.02438 -0.01088 -0.03409 5.59771 R93 7.33415 -0.00017 -0.04937 -0.00481 -0.04995 7.28420 R94 5.06526 -0.00191 0.04724 -0.00028 0.04651 5.11177 R95 5.38747 -0.00129 -0.01829 -0.00441 -0.02373 5.36374 R96 5.36855 -0.00031 -0.00147 -0.00098 -0.00186 5.36669 R97 6.69808 -0.00040 -0.01739 -0.00013 -0.01732 6.68076 R98 7.57210 -0.00023 -0.01900 0.00104 -0.01409 7.55801 R99 5.28087 -0.00088 0.01796 -0.01390 0.00396 5.28482 R100 5.35089 0.00035 0.01092 -0.00192 -0.00342 5.34746 R101 8.23165 -0.00001 -0.02254 -0.00094 -0.02530 8.20635 R102 8.88713 0.00014 0.04107 0.00344 0.04407 8.93120 R103 9.42195 -0.00002 0.02330 -0.01270 0.01108 9.43303 R104 5.01282 0.00004 -0.00202 -0.00086 -0.00223 5.01058 R105 5.21162 -0.00007 0.00421 0.00131 0.00755 5.21916 R106 7.96579 0.00005 0.00776 -0.00165 0.00774 7.97353 R107 5.61311 -0.00051 0.03536 -0.00499 0.03105 5.64416 R108 6.71870 -0.00049 -0.01532 -0.00688 -0.02254 6.69616 R109 5.03279 -0.00076 -0.00069 -0.00589 -0.00500 5.02779 R110 7.95483 0.00010 -0.02588 -0.00496 -0.02907 7.92576 R111 5.61329 -0.00013 -0.02309 0.00295 -0.01873 5.59456 R112 7.15060 -0.00008 -0.00429 -0.00021 -0.00465 7.14595 R113 5.43515 0.00010 0.01238 0.00272 0.01535 5.45050 R114 9.20715 0.00014 0.03862 0.00099 0.04096 9.24811 R115 9.26944 0.00030 0.01696 -0.00217 0.01325 9.28269 R116 8.07754 0.00023 0.00538 -0.00800 -0.00685 8.07070 R117 7.53009 0.00013 0.04470 0.00369 0.04481 7.57490 R118 5.26646 -0.00035 -0.00157 -0.00081 -0.00475 5.26171 R119 5.14617 0.00038 0.01855 0.00623 0.02448 5.17065 R120 5.09679 -0.00026 -0.02111 -0.00645 -0.02802 5.06876 R121 5.27514 0.00009 0.07392 0.00574 0.09415 5.36929 R122 8.72948 0.00037 0.06115 0.00820 0.06725 8.79673 R123 5.57025 -0.00196 -0.06744 -0.01271 -0.07801 5.49224 R124 7.70487 -0.00042 -0.02996 -0.01138 -0.03741 7.66746 R125 5.21539 0.00067 0.04428 0.00775 0.05273 5.26812 R126 9.31341 0.00041 0.07374 0.00469 0.07661 9.39002 R127 5.46394 -0.00040 -0.04505 -0.00663 -0.05149 5.41244 R128 7.34250 -0.00064 -0.14382 -0.03017 -0.17200 7.17050 R129 5.10901 -0.00014 -0.00923 -0.00253 -0.01253 5.09648 R130 8.62850 0.00025 0.01836 0.00486 0.02033 8.64883 R131 5.11957 -0.00007 -0.02065 -0.00275 -0.02289 5.09667 R132 7.29746 -0.00038 -0.12835 -0.02912 -0.15467 7.14279 R133 8.66993 0.00028 0.02169 0.00277 0.02315 8.69308 R134 8.68055 0.00045 0.06061 0.01167 0.07263 8.75319 R135 8.85500 0.00025 0.05865 0.00657 0.06427 8.91926 R136 5.12246 0.00069 0.03124 -0.00012 0.03247 5.15493 R137 5.38363 0.00001 0.01221 -0.00156 0.01294 5.39657 R138 5.34905 0.00028 0.03336 -0.00061 0.03454 5.38359 R139 7.50592 -0.00018 -0.09616 -0.00751 -0.10175 7.40417 R140 5.26734 -0.00016 0.00490 -0.00171 0.00463 5.27197 R141 9.37070 0.00010 -0.00455 -0.00906 -0.01685 9.35384 R142 7.95266 0.00012 -0.00589 0.00162 -0.00366 7.94900 R143 5.17730 -0.00009 0.02663 -0.00108 0.02540 5.20270 R144 5.28610 -0.00007 -0.01135 0.00150 -0.01287 5.27323 R145 6.60165 -0.00018 0.00147 0.00264 0.00388 6.60553 R146 5.09621 0.00030 0.01112 0.00159 0.01139 5.10760 R147 7.92009 0.00031 0.03216 0.01560 0.04560 7.96569 R148 5.17368 0.00020 0.03585 -0.00116 0.03503 5.20871 R149 5.20591 0.00029 0.03615 0.00605 0.04412 5.25004 R150 4.96720 0.00010 0.00925 -0.00003 0.00829 4.97549 R151 7.84892 0.00032 0.02826 0.00575 0.03253 7.88145 R152 5.23549 0.00010 0.01359 -0.00167 0.01192 5.24741 R153 7.48889 0.00008 -0.05935 0.00013 -0.05868 7.43021 R154 7.48691 0.00024 -0.02572 0.00252 -0.02158 7.46533 R155 5.16563 0.00037 0.01008 0.00164 0.01093 5.17655 R156 7.98368 -0.00015 0.01712 -0.00355 0.01321 7.99689 R157 4.96239 0.00024 0.00646 -0.00001 0.00592 4.96831 R158 6.64575 -0.00002 -0.02597 0.00439 -0.02258 6.62317 R159 5.31065 0.00007 -0.00707 -0.00138 -0.00982 5.30082 R160 5.10172 0.00037 0.01098 0.00253 0.01235 5.11407 R161 9.25386 0.00047 0.06863 0.00689 0.07241 9.32627 R162 5.34554 -0.00016 0.00586 -0.00038 0.00587 5.35141 R163 6.62034 -0.00012 0.00978 0.01603 0.02596 6.64630 R164 5.14333 0.00057 0.01850 0.00557 0.02449 5.16781 R165 8.11539 0.00037 0.04783 0.01345 0.05819 8.17358 R166 5.05544 -0.00066 0.02026 -0.00397 0.01480 5.07025 R167 6.59601 0.00035 0.02089 0.01471 0.03450 6.63052 R168 4.98169 0.00104 -0.00607 -0.00054 -0.00815 4.97354 R169 5.18237 0.00059 0.01479 0.00488 0.01989 5.20226 R170 5.32481 0.00051 -0.00151 0.00147 -0.00104 5.32377 A1 1.66827 0.00016 -0.00132 0.00975 0.00768 1.67594 A2 2.06828 -0.00006 -0.00480 0.00245 -0.00280 2.06549 A3 1.76076 0.00002 -0.00478 0.00147 -0.00332 1.75744 A4 1.89352 -0.00006 0.00025 0.00024 0.00048 1.89400 A5 1.55515 -0.00018 -0.00830 0.00071 -0.00792 1.54723 A6 0.86994 0.00012 -0.00706 0.00880 0.00144 0.87139 A7 2.41598 0.00001 -0.00162 0.00232 0.00043 2.41641 A8 1.75854 0.00002 0.00215 0.00140 0.00348 1.76203 A9 2.21471 -0.00015 -0.00420 0.00143 -0.00350 2.21121 A10 2.11170 0.00010 -0.01165 0.00683 -0.00593 2.10576 A11 1.31166 -0.00004 -0.00616 0.00267 -0.00398 1.30768 A12 1.64362 0.00004 -0.00658 0.00010 -0.00651 1.63710 A13 2.36209 -0.00011 -0.00585 -0.00941 -0.01497 2.34712 A14 1.82311 -0.00006 -0.01393 -0.00332 -0.01751 1.80560 A15 2.83752 -0.00009 -0.00950 -0.00265 -0.01312 2.82439 A16 1.72728 0.00001 0.00112 -0.00213 -0.00081 1.72648 A17 2.08247 -0.00002 0.00274 -0.00083 0.00155 2.08402 A18 1.95823 -0.00009 0.00443 -0.00319 0.00136 1.95959 A19 1.56843 -0.00003 -0.00414 -0.00143 -0.00552 1.56292 A20 1.72680 -0.00003 0.00326 0.00014 0.00348 1.73028 A21 2.50409 -0.00008 0.00818 -0.00046 0.00766 2.51175 A22 2.45698 0.00000 -0.00118 -0.00091 -0.00247 2.45451 A23 1.93156 -0.00003 -0.00106 -0.00151 -0.00255 1.92901 A24 2.32695 -0.00006 -0.00483 -0.00204 -0.00692 2.32003 A25 1.71534 -0.00005 -0.00263 -0.00168 -0.00433 1.71101 A26 1.61830 -0.00005 0.01573 0.00009 0.01589 1.63419 A27 1.93558 0.00007 0.01494 0.00233 0.01711 1.95269 A28 1.53809 0.00002 -0.00148 -0.00126 -0.00273 1.53536 A29 1.70834 -0.00001 -0.00418 -0.00151 -0.00574 1.70260 A30 1.69926 -0.00005 0.01407 -0.00062 0.01356 1.71282 A31 1.56853 0.00004 0.00565 0.00088 0.00632 1.57485 A32 2.45979 0.00000 -0.00412 -0.00210 -0.00664 2.45315 A33 2.52168 0.00005 -0.01010 -0.00048 -0.01052 2.51116 A34 1.76135 -0.00009 -0.02277 -0.00377 -0.02648 1.73487 A35 1.98165 0.00008 -0.01313 0.00026 -0.01305 1.96860 A36 1.62251 0.00016 -0.00730 0.00259 -0.00465 1.61786 A37 0.88432 0.00000 -0.02128 -0.00099 -0.02231 0.86200 A38 1.61103 0.00002 -0.00105 -0.00134 -0.00244 1.60859 A39 1.70089 0.00006 0.01105 0.00006 0.01127 1.71216 A40 1.61574 0.00002 -0.00092 0.00030 -0.00060 1.61514 A41 1.48068 -0.00001 0.00231 0.00075 0.00313 1.48381 A42 2.10316 0.00003 0.00428 0.00118 0.00545 2.10861 A43 2.18616 -0.00007 -0.00277 -0.00039 -0.00336 2.18281 A44 1.88955 0.00005 0.00749 -0.00234 0.00507 1.89462 A45 1.65754 -0.00009 -0.00197 -0.00035 -0.00245 1.65509 A46 2.44581 0.00004 -0.00313 0.00028 -0.00594 2.43987 A47 2.42328 -0.00002 -0.00204 -0.00015 -0.00225 2.42102 A48 2.56249 -0.00008 -0.00740 -0.00145 -0.00884 2.55365 A49 1.88001 -0.00001 0.00034 0.00083 0.00121 1.88122 A50 2.13392 0.00002 0.00228 0.00161 0.00355 2.13747 A51 1.64618 0.00000 0.00347 0.00139 0.00489 1.65107 A52 2.70182 0.00003 0.00377 0.00162 0.00522 2.70704 A53 2.55820 -0.00008 -0.00795 -0.00293 -0.01092 2.54727 A54 1.89301 0.00010 -0.00872 -0.00115 -0.00971 1.88330 A55 1.91617 0.00003 -0.00386 -0.00139 -0.00519 1.91099 A56 1.61823 0.00008 0.00537 0.00122 0.00419 1.62241 A57 1.96658 0.00004 0.00811 0.00133 0.00927 1.97585 A58 1.93221 0.00002 0.00424 -0.00113 0.00283 1.93504 A59 1.51691 0.00002 0.00581 0.00156 0.00745 1.52436 A60 1.52909 0.00007 0.00636 0.00230 0.00867 1.53776 A61 2.07497 0.00007 0.00541 0.00197 0.00735 2.08232 A62 2.17588 0.00013 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-0.00960 -1.28970 D1881 0.45470 -0.00001 -0.00665 0.01201 0.00614 0.46084 D1882 -0.24971 -0.00027 -0.03840 0.00861 -0.03111 -0.28082 D1883 -0.54653 -0.00013 -0.01036 0.00868 -0.00150 -0.54803 D1884 -2.29777 0.00026 0.02382 0.01143 0.03490 -2.26286 D1885 -0.95062 0.00027 0.02143 0.01309 0.03423 -0.91639 D1886 -1.65502 0.00000 -0.01032 0.00969 -0.00302 -1.65805 D1887 -1.95184 0.00014 0.01771 0.00976 0.02658 -1.92526 D1888 2.58011 0.00053 0.05189 0.01251 0.06299 2.64309 D1889 -0.70779 0.00014 -0.00177 0.00713 0.00574 -0.70205 D1890 -1.41220 -0.00013 -0.03352 0.00373 -0.03151 -1.44370 D1891 -1.70902 0.00001 -0.00549 0.00381 -0.00190 -1.71092 D1892 2.82294 0.00040 0.02870 0.00655 0.03450 2.85744 D1893 1.44030 -0.00031 -0.01996 0.00090 -0.01938 1.42092 D1894 0.02783 -0.00004 -0.00869 -0.00305 -0.01189 0.01594 D1895 0.56405 -0.00015 -0.02440 -0.00631 -0.03092 0.53313 D1896 -0.20561 -0.00010 -0.00377 -0.00379 -0.00791 -0.21352 D1897 0.95438 -0.00004 -0.00992 -0.00246 -0.01218 0.94220 D1898 -1.67174 0.00005 0.00466 0.00338 0.00759 -1.66414 D1899 -1.41415 0.00003 0.00137 0.00067 0.00195 -1.41220 D1900 -1.53987 0.00012 0.00263 0.00167 0.00373 -1.53615 D1901 -1.00366 0.00002 -0.01308 -0.00159 -0.01530 -1.01896 D1902 -1.77331 0.00007 0.00755 0.00093 0.00771 -1.76561 D1903 -0.61332 0.00012 0.00139 0.00227 0.00344 -0.60989 D1904 3.04374 0.00021 0.01598 0.00811 0.02321 3.06695 D1905 -2.98186 0.00020 0.01269 0.00540 0.01757 -2.96429 D1906 -1.73367 -0.00012 0.00027 0.00042 0.00025 -1.73342 D1907 -1.19745 -0.00023 -0.01543 -0.00284 -0.01878 -1.21623 D1908 -1.96711 -0.00017 0.00519 -0.00032 0.00423 -1.96288 D1909 -0.80712 -0.00012 -0.00096 0.00102 -0.00004 -0.80716 D1910 2.84995 -0.00003 0.01362 0.00686 0.01973 2.86968 D1911 3.10753 -0.00004 0.01034 0.00415 0.01409 3.12162 D1912 -0.38382 0.00004 -0.00130 -0.00923 -0.01085 -0.39467 D1913 0.15240 -0.00006 -0.01700 -0.01249 -0.02987 0.12252 D1914 -0.61726 -0.00001 0.00362 -0.00996 -0.00687 -0.62413 D1915 0.54273 0.00004 -0.00253 -0.00863 -0.01114 0.53159 D1916 -2.08339 0.00013 0.01205 -0.00279 0.00864 -2.07475 D1917 -1.82581 0.00012 0.00877 -0.00550 0.00299 -1.82281 D1918 0.56948 -0.00003 -0.01493 -0.00745 -0.02223 0.54725 D1919 1.10570 -0.00013 -0.03064 -0.01071 -0.04126 1.06444 D1920 0.33604 -0.00008 -0.01001 -0.00819 -0.01826 0.31779 D1921 1.49603 -0.00003 -0.01617 -0.00686 -0.02252 1.47351 D1922 -1.13009 0.00006 -0.00158 -0.00101 -0.00275 -1.13284 D1923 -0.87251 0.00005 -0.00487 -0.00372 -0.00839 -0.88090 D1924 -0.97089 0.00001 0.00934 0.00115 0.01009 -0.96080 D1925 0.12430 0.00012 0.02905 0.00785 0.03769 0.16199 D1926 -0.52462 0.00012 0.01972 0.00460 0.02250 -0.50212 D1927 -0.02889 0.00004 0.00853 0.00256 0.01081 -0.01808 D1928 1.38775 -0.00004 -0.00200 -0.00021 -0.00238 1.38536 D1929 1.57592 0.00006 -0.00241 0.00382 0.00192 1.57784 D1930 -0.47330 -0.00013 -0.01265 0.00126 -0.01021 -0.48351 D1931 0.62190 -0.00001 0.00706 0.00795 0.01738 0.63928 D1932 -0.02703 -0.00001 -0.00227 0.00471 0.00219 -0.02484 D1933 0.46870 -0.00010 -0.01346 0.00266 -0.00950 0.45920 D1934 1.88534 -0.00018 -0.02399 -0.00010 -0.02269 1.86265 D1935 2.07351 -0.00008 -0.02440 0.00392 -0.01838 2.05513 D1936 -1.49594 -0.00004 0.01497 0.00458 0.01871 -1.47723 D1937 -0.40075 0.00007 0.03468 0.01128 0.04631 -0.35444 D1938 -1.04967 0.00007 0.02535 0.00803 0.03112 -1.01855 D1939 -0.55394 -0.00002 0.01416 0.00599 0.01943 -0.53451 D1940 0.86270 -0.00010 0.00363 0.00322 0.00624 0.86893 D1941 1.05086 0.00000 0.00322 0.00725 0.01054 1.06141 D1942 0.62984 -0.00018 -0.00137 -0.00378 -0.00511 0.62473 D1943 1.72504 -0.00007 0.01834 0.00291 0.02249 1.74753 D1944 1.07611 -0.00007 0.00901 -0.00033 0.00730 1.08341 D1945 1.57184 -0.00016 -0.00218 -0.00238 -0.00439 1.56745 D1946 2.98848 -0.00024 -0.01271 -0.00514 -0.01758 2.97090 D1947 -3.10654 -0.00014 -0.01312 -0.00112 -0.01328 -3.11981 D1948 0.77552 0.00007 0.00246 -0.00097 0.00192 0.77744 D1949 1.87072 0.00019 0.02217 0.00572 0.02952 1.90023 D1950 1.22179 0.00019 0.01284 0.00247 0.01432 1.23611 D1951 1.71752 0.00010 0.00165 0.00043 0.00264 1.72016 D1952 3.13416 0.00002 -0.00888 -0.00233 -0.01056 3.12360 D1953 -2.96086 0.00012 -0.00929 0.00169 -0.00625 -2.96711 D1954 0.82164 -0.00028 -0.04696 -0.00293 -0.05049 0.77115 D1955 1.45994 -0.00009 -0.03385 -0.00326 -0.03752 1.42242 D1956 0.85355 -0.00016 -0.02730 -0.00035 -0.02775 0.82580 D1957 1.49185 0.00002 -0.01419 -0.00068 -0.01477 1.47707 D1958 -0.39738 -0.00023 -0.02945 -0.00136 -0.03136 -0.42874 D1959 0.24091 -0.00004 -0.01634 -0.00169 -0.01839 0.22252 D1960 -1.07879 -0.00013 -0.01225 0.00080 -0.01048 -1.08927 D1961 -0.44049 0.00005 0.00086 0.00047 0.00250 -0.43800 D1962 -0.73608 -0.00021 -0.02671 -0.00200 -0.02875 -0.76483 D1963 -0.09779 -0.00003 -0.01360 -0.00233 -0.01578 -0.11356 D1964 -1.51169 -0.00017 -0.01698 -0.00133 -0.01782 -1.52951 D1965 -0.87340 0.00001 -0.00388 -0.00166 -0.00484 -0.87824 D1966 -1.49215 -0.00003 -0.00979 -0.00051 -0.01084 -1.50299 D1967 -1.83145 0.00004 0.01099 0.00240 0.01306 -1.81839 D1968 -0.93094 -0.00002 -0.00146 0.00098 -0.00099 -0.93193 D1969 0.26271 -0.00009 -0.00518 -0.00090 -0.00617 0.25655 D1970 0.92749 0.00010 -0.00976 -0.00101 -0.01069 0.91680 D1971 -0.24047 0.00003 -0.01806 0.00265 -0.01641 -0.25688 D1972 -0.57977 0.00009 0.00272 0.00556 0.00749 -0.57228 D1973 0.32074 0.00004 -0.00973 0.00414 -0.00656 0.31418 D1974 1.51439 -0.00003 -0.01345 0.00226 -0.01174 1.50265 D1975 2.17917 0.00016 -0.01803 0.00215 -0.01626 2.16291 D1976 -1.28984 -0.00002 -0.00741 0.00036 -0.00754 -1.29739 D1977 -1.62914 0.00005 0.01337 0.00327 0.01635 -1.61279 D1978 -0.72863 0.00000 0.00093 0.00185 0.00230 -0.72633 D1979 0.46502 -0.00008 -0.00280 -0.00003 -0.00287 0.46215 D1980 1.12980 0.00012 -0.00737 -0.00013 -0.00740 1.12240 D1981 0.79285 0.00003 -0.00113 0.00239 0.00105 0.79390 D1982 0.45355 0.00010 0.01965 0.00530 0.02495 0.47850 D1983 1.35406 0.00004 0.00720 0.00388 0.01090 1.36496 D1984 2.54771 -0.00003 0.00348 0.00200 0.00572 2.55344 D1985 -3.07070 0.00016 -0.00109 0.00189 0.00120 -3.06950 D1986 0.29945 0.00002 -0.01061 0.00067 -0.01060 0.28884 D1987 -0.03985 0.00009 0.01017 0.00357 0.01329 -0.02656 D1988 0.86066 0.00003 -0.00228 0.00215 -0.00076 0.85990 D1989 2.05431 -0.00004 -0.00600 0.00027 -0.00593 2.04838 D1990 2.71909 0.00015 -0.01057 0.00017 -0.01046 2.70863 D1991 -2.74430 0.00009 0.03232 0.00314 0.03583 -2.70847 D1992 -1.47920 -0.00001 0.02085 0.00162 0.02308 -1.45613 D1993 -3.09505 0.00012 0.02563 0.00472 0.03384 -3.06120 D1994 1.76551 0.00012 0.02150 0.00466 0.02937 1.79489 D1995 -1.61128 0.00013 0.02917 0.00477 0.03544 -1.57584 D1996 0.73152 0.00003 0.01545 0.00307 0.01858 0.75010 D1997 -3.11753 0.00000 -0.01544 -0.00248 -0.01822 -3.13575 D1998 2.43708 -0.00017 -0.02363 -0.00373 -0.02750 2.40957 D1999 1.53839 0.00000 0.01632 0.00292 0.01862 1.55701 D2000 1.61644 -0.00012 0.00040 -0.00224 -0.00224 1.61420 D2001 -0.02937 0.00002 0.01687 0.00276 0.01959 -0.00978 D2002 2.40477 -0.00001 -0.01402 -0.00279 -0.01721 2.38756 D2003 1.67619 -0.00018 -0.02222 -0.00403 -0.02649 1.64969 D2004 0.77750 -0.00001 0.01774 0.00261 0.01963 0.79713 D2005 0.85555 -0.00013 0.00182 -0.00255 -0.00123 0.85432 D2006 -2.41591 0.00007 0.02234 0.00230 0.02535 -2.39055 D2007 0.01823 0.00005 -0.00856 -0.00326 -0.01145 0.00678 D2008 -0.71035 -0.00012 -0.01675 -0.00450 -0.02073 -0.73108 D2009 -1.60904 0.00005 0.02320 0.00214 0.02539 -1.58365 D2010 -1.53098 -0.00007 0.00728 -0.00302 0.00453 -1.52646 D2011 -1.65784 0.00010 0.02732 0.00259 0.03043 -1.62741 D2012 0.77630 0.00007 -0.00358 -0.00297 -0.00638 0.76992 D2013 0.04772 -0.00010 -0.01177 -0.00421 -0.01566 0.03206 D2014 -0.85096 0.00007 0.02818 0.00243 0.03046 -0.82050 D2015 -0.77291 -0.00005 0.01226 -0.00272 0.00960 -0.76331 D2016 -0.82381 0.00010 0.02514 0.00293 0.02779 -0.79602 D2017 1.61033 0.00007 -0.00576 -0.00262 -0.00902 1.60131 D2018 0.88175 -0.00010 -0.01395 -0.00387 -0.01830 0.86345 D2019 -0.01694 0.00007 0.02600 0.00278 0.02782 0.01089 D2020 0.06111 -0.00005 0.01008 -0.00238 0.00696 0.06808 D2021 -0.84382 0.00013 0.03920 0.00432 0.04374 -0.80008 D2022 1.59031 0.00010 0.00831 -0.00124 0.00693 1.59725 D2023 0.86173 -0.00007 0.00012 -0.00248 -0.00235 0.85939 D2024 -0.03695 0.00010 0.04007 0.00417 0.04377 0.00682 D2025 0.04110 -0.00002 0.02415 -0.00099 0.02291 0.06401 D2026 -0.79887 -0.00008 -0.00648 -0.00055 -0.00700 -0.80587 D2027 0.22542 0.00001 0.00164 0.00093 0.00278 0.22820 D2028 3.02813 -0.00003 -0.00526 -0.00036 -0.00572 3.02241 D2029 -2.43724 0.00005 0.01572 0.00327 0.01930 -2.41794 D2030 -1.48981 -0.00007 -0.00798 -0.00076 -0.00887 -1.49868 D2031 -1.56585 0.00004 0.00695 0.00442 0.01136 -1.55449 D2032 0.89085 0.00003 0.00501 0.00073 0.00591 0.89676 D2033 2.50446 -0.00012 -0.02294 -0.00436 -0.02878 2.47568 D2034 1.31521 -0.00012 -0.01724 -0.00418 -0.02132 1.29389 D2035 -0.00805 0.00000 -0.00299 0.00088 -0.00211 -0.01016 D2036 1.01624 0.00009 0.00513 0.00236 0.00767 1.02391 D2037 -2.46424 0.00004 -0.00177 0.00107 -0.00083 -2.46507 D2038 -1.64642 0.00013 0.01921 0.00470 0.02419 -1.62223 D2039 -0.69899 0.00000 -0.00449 0.00067 -0.00398 -0.70297 D2040 -0.77503 0.00012 0.01044 0.00584 0.01625 -0.75878 D2041 1.68167 0.00011 0.00851 0.00216 0.01080 1.69247 D2042 -2.98790 -0.00004 -0.01945 -0.00294 -0.02389 -3.01179 D2043 2.10603 -0.00005 -0.01375 -0.00276 -0.01643 2.08960 D2044 2.55889 -0.00003 -0.00488 -0.00120 -0.00569 2.55319 D2045 -2.70001 0.00006 0.00324 0.00028 0.00409 -2.69592 D2046 0.10270 0.00002 -0.00366 -0.00101 -0.00441 0.09829 D2047 0.92052 0.00011 0.01731 0.00262 0.02060 0.94112 D2048 1.86795 -0.00002 -0.00638 -0.00141 -0.00756 1.86039 D2049 1.79191 0.00009 0.00854 0.00377 0.01267 1.80458 D2050 -2.03457 0.00008 0.00661 0.00008 0.00721 -2.02736 D2051 -0.42096 -0.00006 -0.02134 -0.00501 -0.02747 -0.44844 D2052 -1.61022 -0.00007 -0.01565 -0.00484 -0.02001 -1.63023 D2053 1.74054 -0.00009 -0.00640 -0.00098 -0.00711 1.73343 D2054 2.76483 0.00000 0.00172 0.00051 0.00267 2.76750 D2055 -0.71564 -0.00004 -0.00518 -0.00079 -0.00583 -0.72148 D2056 0.10217 0.00004 0.01580 0.00284 0.01919 0.12136 D2057 1.04960 -0.00009 -0.00790 -0.00119 -0.00898 1.04062 D2058 0.97356 0.00003 0.00703 0.00399 0.01125 0.98481 D2059 -2.85292 0.00002 0.00509 0.00031 0.00579 -2.84713 D2060 -1.23931 -0.00013 -0.02286 -0.00479 -0.02889 -1.26820 D2061 -2.42856 -0.00013 -0.01716 -0.00461 -0.02143 -2.44999 D2062 0.84656 -0.00006 -0.00721 0.00055 -0.00600 0.84055 D2063 1.87085 0.00003 0.00091 0.00204 0.00378 1.87463 D2064 -1.60963 -0.00001 -0.00599 0.00074 -0.00473 -1.61435 D2065 -0.79181 0.00008 0.01498 0.00437 0.02029 -0.77152 D2066 0.15562 -0.00005 -0.00872 0.00034 -0.00787 0.14775 D2067 0.07958 0.00006 0.00621 0.00552 0.01236 0.09194 D2068 2.53628 0.00005 0.00428 0.00184 0.00690 2.54318 D2069 -2.13329 -0.00009 -0.02367 -0.00326 -0.02779 -2.16108 D2070 2.96064 -0.00010 -0.01798 -0.00308 -0.02032 2.94032 D2071 -0.71568 -0.00012 -0.00945 -0.00321 -0.01263 -0.72831 D2072 -2.58965 0.00001 0.00020 0.00104 0.00114 -2.58851 D2073 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0.02229 -1.68421 D2755 -0.77793 0.00004 -0.01785 -0.00007 -0.01782 -0.79576 D2756 -0.00139 0.00005 -0.00717 -0.00054 -0.00777 -0.00916 D2757 -1.61580 0.00006 -0.00976 0.00145 -0.00836 -1.62416 D2758 1.71743 -0.00036 -0.05385 -0.01335 -0.06673 1.65071 D2759 0.86462 -0.00001 0.01420 0.00130 0.01546 0.88007 D2760 -0.07884 -0.00003 0.02039 0.00158 0.02245 -0.05639 D2761 0.15879 0.00004 0.01228 0.00108 0.01394 0.17273 D2762 -0.78466 0.00002 0.01847 0.00136 0.02093 -0.76374 D2763 1.00647 0.00001 0.01966 0.00352 0.02274 1.02921 D2764 0.06301 -0.00001 0.02584 0.00380 0.02973 0.09274 D2765 -0.91461 -0.00005 -0.01528 -0.00465 -0.02044 -0.93506 D2766 -1.85807 -0.00007 -0.00910 -0.00437 -0.01345 -1.87153 D2767 -2.01768 0.00008 -0.05855 -0.00614 -0.06412 -2.08180 D2768 -2.96114 0.00006 -0.05237 -0.00586 -0.05713 -3.01827 D2769 1.54830 -0.00003 -0.01966 0.00052 -0.01863 1.52966 D2770 0.03032 0.00001 -0.00499 -0.00280 -0.00773 0.02260 D2771 0.95993 0.00004 -0.00743 -0.00468 -0.01230 0.94763 D2772 -0.88299 -0.00001 -0.00178 -0.00322 -0.00438 -0.88737 D2773 0.04662 0.00002 -0.00422 -0.00510 -0.00895 0.03767 D2774 0.77791 0.00001 0.01521 -0.00021 0.01535 0.79326 D2775 -0.14546 -0.00010 0.01596 -0.00540 0.01088 -0.13458 D2776 -0.86638 0.00003 0.01567 0.00040 0.01634 -0.85004 D2777 0.72062 -0.00001 0.00755 0.00005 0.00793 0.72855 D2778 -1.29788 -0.00001 0.01470 -0.00129 0.01393 -1.28394 D2779 1.32557 0.00002 0.02482 0.00286 0.02862 1.35419 D2780 0.40220 -0.00009 0.02557 -0.00232 0.02415 0.42635 D2781 -0.31872 0.00004 0.02528 0.00348 0.02961 -0.28911 D2782 1.26828 -0.00001 0.01716 0.00313 0.02119 1.28947 D2783 -0.75021 0.00000 0.02430 0.00179 0.02720 -0.72301 D2784 1.63967 -0.00004 0.00297 -0.00097 0.00202 1.64168 D2785 0.71630 -0.00015 0.00373 -0.00616 -0.00245 0.71384 D2786 -0.00462 -0.00002 0.00343 -0.00036 0.00301 -0.00162 D2787 1.58238 -0.00006 -0.00468 -0.00071 -0.00541 1.57697 D2788 -0.43612 -0.00006 0.00246 -0.00205 0.00060 -0.43552 D2789 -1.08823 0.00006 -0.01119 -0.00192 -0.01336 -1.10159 D2790 -2.01160 -0.00005 -0.01043 -0.00710 -0.01783 -2.02943 D2791 -2.73252 0.00007 -0.01073 -0.00130 -0.01237 -2.74489 D2792 -1.14552 0.00003 -0.01885 -0.00165 -0.02078 -1.16630 D2793 3.11917 0.00004 -0.01170 -0.00299 -0.01478 3.10439 D2794 -0.40025 -0.00004 -0.00238 -0.00270 -0.00566 -0.40591 D2795 -1.32362 -0.00015 -0.00163 -0.00788 -0.01013 -1.33375 D2796 -2.04454 -0.00003 -0.00192 -0.00209 -0.00467 -2.04921 D2797 -0.45754 -0.00007 -0.01004 -0.00243 -0.01309 -0.47063 D2798 -2.47604 -0.00007 -0.00289 -0.00378 -0.00708 -2.48312 D2799 -1.60923 0.00001 -0.01176 -0.00147 -0.01394 -1.62317 D2800 -0.55754 0.00011 -0.00317 0.00130 -0.00155 -0.55909 D2801 -1.56614 0.00002 -0.00252 -0.00185 -0.00499 -1.57114 D2802 0.55222 -0.00006 -0.01092 -0.00388 -0.01456 0.53766 D2803 0.03982 -0.00005 -0.01427 -0.00318 -0.01763 0.02219 D2804 -1.28254 -0.00002 -0.02396 -0.00364 -0.02825 -1.31078 D2805 -0.23085 0.00008 -0.01537 -0.00087 -0.01585 -0.24671 D2806 -1.23945 -0.00001 -0.01472 -0.00402 -0.01929 -1.25875 D2807 0.87891 -0.00009 -0.02312 -0.00606 -0.02887 0.85004 D2808 0.36651 -0.00008 -0.02647 -0.00535 -0.03194 0.33458 D2809 -0.76225 0.00002 -0.00233 0.00080 -0.00194 -0.76420 D2810 0.28943 0.00012 0.00626 0.00357 0.01045 0.29988 D2811 -0.71917 0.00004 0.00691 0.00043 0.00701 -0.71216 D2812 1.39919 -0.00004 -0.00149 -0.00161 -0.00256 1.39663 D2813 0.88680 -0.00003 -0.00484 -0.00091 -0.00564 0.88116 D2814 0.40665 0.00002 0.00712 0.00324 0.01066 0.41731 D2815 1.45833 0.00012 0.01571 0.00600 0.02306 1.48139 D2816 0.44973 0.00004 0.01636 0.00286 0.01962 0.46935 D2817 2.56809 -0.00004 0.00796 0.00082 0.01004 2.57814 D2818 2.05570 -0.00003 0.00461 0.00152 0.00697 2.06267 D2819 1.09307 0.00005 0.01298 0.00188 0.01513 1.10820 D2820 2.14476 0.00015 0.02157 0.00465 0.02752 2.17228 D2821 1.13616 0.00007 0.02222 0.00150 0.02408 1.16023 D2822 -3.02867 -0.00001 0.01382 -0.00054 0.01451 -3.01416 D2823 2.74212 0.00000 0.01047 0.00017 0.01144 2.75356 D2824 -0.12852 -0.00002 -0.01774 -0.00398 -0.02224 -0.15077 D2825 0.82826 0.00000 -0.02205 -0.00619 -0.02917 0.79909 D2826 -0.97295 0.00001 -0.02564 -0.00654 -0.03155 -1.00449 D2827 -0.01616 0.00003 -0.02995 -0.00875 -0.03847 -0.05463 D2828 -0.84319 0.00008 -0.00242 -0.00255 -0.00491 -0.84810 D2829 0.11360 0.00010 -0.00674 -0.00476 -0.01183 0.10176 D2830 2.01620 0.00014 0.05719 0.00597 0.06492 2.08111 D2831 2.97298 0.00016 0.05288 0.00376 0.05799 3.03097 D2832 0.94867 0.00008 0.00697 0.00086 0.00863 0.95729 D2833 1.90545 0.00011 0.00266 -0.00135 0.00170 1.90715 D2834 -0.19364 0.00009 0.01993 0.00282 0.02277 -0.17087 D2835 -1.37964 -0.00008 0.00131 -0.00363 -0.00244 -1.38208 D2836 0.13903 0.00002 0.01133 0.00128 0.01227 0.15130 D2837 0.46638 0.00004 0.01442 0.00292 0.01710 0.48348 D2838 -1.72891 -0.00009 0.00328 -0.00104 0.00243 -1.72648 D2839 0.94078 -0.00006 0.00298 -0.00065 0.00201 0.94280 D2840 0.48331 -0.00001 0.01334 0.00038 0.01385 0.49715 D2841 -0.70269 -0.00018 -0.00527 -0.00607 -0.01136 -0.71405 D2842 0.81598 -0.00008 0.00474 -0.00116 0.00335 0.81933 D2843 1.14333 -0.00006 0.00784 0.00048 0.00817 1.15151 D2844 -1.05196 -0.00018 -0.00330 -0.00348 -0.00649 -1.05846 D2845 1.61774 -0.00015 -0.00361 -0.00309 -0.00691 1.61083 D2846 0.01209 0.00004 0.00685 0.00152 0.00840 0.02049 D2847 2.89446 -0.00007 -0.00368 -0.00261 -0.00634 2.88813 D2848 2.24313 -0.00001 -0.00537 -0.00081 -0.00556 2.23756 D2849 0.99625 -0.00024 0.06221 0.00831 0.06851 1.06475 D2850 1.17588 0.00001 0.00148 0.00034 0.00211 1.17798 D2851 -1.15935 0.00005 0.01090 0.00089 0.01182 -1.14752 D2852 1.72303 -0.00006 0.00037 -0.00324 -0.00291 1.72011 D2853 1.07169 0.00000 -0.00132 -0.00145 -0.00214 1.06955 D2854 -0.17519 -0.00023 0.06626 0.00768 0.07193 -0.10326 D2855 0.00444 0.00002 0.00553 -0.00029 0.00553 0.00997 D2856 -2.23385 0.00011 0.01040 0.00212 0.01246 -2.22138 D2857 0.64852 0.00000 -0.00013 -0.00201 -0.00227 0.64625 D2858 -0.00281 0.00006 -0.00182 -0.00021 -0.00150 -0.00431 D2859 -1.24969 -0.00017 0.06576 0.00891 0.07257 -1.17712 D2860 -1.07006 0.00007 0.00503 0.00094 0.00617 -1.06389 D2861 -2.88903 0.00007 0.00806 0.00380 0.01182 -2.87720 D2862 -0.00665 -0.00004 -0.00247 -0.00034 -0.00292 -0.00957 D2863 -0.65799 0.00002 -0.00416 0.00146 -0.00214 -0.66013 D2864 -1.90487 -0.00021 0.06342 0.01058 0.07193 -1.83294 D2865 -1.72524 0.00004 0.00269 0.00261 0.00553 -1.71971 D2866 -0.72421 0.00002 -0.00848 -0.01209 -0.02045 -0.74466 D2867 2.15816 -0.00009 -0.01901 -0.01623 -0.03519 2.12297 D2868 1.50683 -0.00003 -0.02070 -0.01443 -0.03442 1.47241 D2869 0.25995 -0.00026 0.04688 -0.00531 0.03965 0.29960 D2870 0.43958 -0.00001 -0.01385 -0.01328 -0.02675 0.41283 D2871 1.79413 0.00001 -0.00007 -0.00079 -0.00053 1.79360 D2872 0.27925 -0.00027 -0.02384 -0.00936 -0.03318 0.24607 D2873 -0.32962 -0.00022 -0.02998 -0.01363 -0.04355 -0.37318 D2874 1.46682 -0.00002 0.00724 -0.00058 0.00730 1.47412 D2875 0.85795 0.00003 0.00110 -0.00485 -0.00307 0.85488 D2876 -0.11603 -0.00009 -0.00675 -0.00319 -0.00993 -0.12596 D2877 -0.72490 -0.00005 -0.01289 -0.00746 -0.02030 -0.74520 D2878 -0.43727 -0.00015 -0.00787 -0.00508 -0.01297 -0.45024 D2879 -1.04614 -0.00011 -0.01401 -0.00935 -0.02335 -1.06949 D2880 -0.91207 -0.00004 0.00679 -0.00020 0.00607 -0.90599 D2881 -1.52094 0.00000 0.00065 -0.00447 -0.00430 -1.52524 D2882 1.80564 -0.00001 0.00660 -0.00161 0.00507 1.81071 D2883 1.19677 0.00004 0.00046 -0.00588 -0.00531 1.19146 D2884 -1.47211 -0.00006 0.01518 0.00077 0.01539 -1.45672 D2885 0.04012 -0.00002 -0.00544 -0.00281 -0.00891 0.03121 D2886 0.82871 -0.00008 -0.00327 -0.00374 -0.00792 0.82079 D2887 1.65464 -0.00011 -0.01156 -0.00240 -0.01422 1.64042 D2888 0.81450 -0.00006 -0.00011 -0.00227 -0.00346 0.81104 D2889 2.42973 -0.00019 -0.01757 -0.00296 -0.02087 2.40886 D2890 -0.73404 -0.00007 -0.01375 -0.00504 -0.01860 -0.75264 D2891 0.05455 -0.00013 -0.01158 -0.00597 -0.01761 0.03694 D2892 0.88048 -0.00016 -0.01987 -0.00463 -0.02391 0.85657 D2893 0.04034 -0.00011 -0.00841 -0.00451 -0.01315 0.02720 D2894 1.65557 -0.00024 -0.02587 -0.00520 -0.03055 1.62502 D2895 -1.66346 0.00015 0.02397 0.00352 0.02708 -1.63638 D2896 -0.87487 0.00009 0.02614 0.00260 0.02807 -0.84680 D2897 -0.04894 0.00006 0.01785 0.00393 0.02177 -0.02717 D2898 -0.88908 0.00010 0.02930 0.00406 0.03253 -0.85655 D2899 0.72615 -0.00003 0.01184 0.00337 0.01512 0.74128 D2900 -0.82628 0.00009 0.00819 0.00165 0.00955 -0.81674 D2901 -0.03769 0.00003 0.01036 0.00072 0.01054 -0.02716 D2902 0.78824 0.00000 0.00207 0.00206 0.00423 0.79247 D2903 -0.05190 0.00005 0.01353 0.00219 0.01500 -0.03690 D2904 1.56333 -0.00008 -0.00393 0.00150 -0.00241 1.56092 D2905 -2.42834 0.00011 0.01890 0.00381 0.02276 -2.40557 D2906 -1.63974 0.00005 0.02107 0.00288 0.02375 -1.61599 D2907 -0.81381 0.00002 0.01278 0.00422 0.01745 -0.79636 D2908 -1.65395 0.00007 0.02424 0.00435 0.02822 -1.62573 D2909 -0.03872 -0.00006 0.00678 0.00366 0.01081 -0.02791 D2910 -0.23299 0.00007 0.01744 0.00421 0.02089 -0.21210 D2911 -1.45282 -0.00010 0.00025 0.00025 -0.00043 -1.45326 D2912 0.88256 -0.00005 0.00972 0.00248 0.01206 0.89462 D2913 0.43867 -0.00008 0.00911 0.00113 0.01119 0.44986 D2914 0.10643 0.00001 0.01275 0.00287 0.01531 0.12174 D2915 -1.77535 -0.00016 -0.00280 0.00048 -0.00282 -1.77817 D2916 0.40626 0.00015 0.01116 0.00505 0.01520 0.42146 D2917 -0.81357 -0.00001 -0.00603 0.00109 -0.00613 -0.81970 D2918 1.52182 0.00004 0.00344 0.00332 0.00636 1.52818 D2919 1.07793 0.00000 0.00283 0.00198 0.00549 1.08342 D2920 0.74568 0.00010 0.00647 0.00372 0.00961 0.75529 D2921 -1.13610 -0.00008 -0.00908 0.00133 -0.00851 -1.14462 D2922 1.53606 -0.00002 0.01395 0.00224 0.01622 1.55227 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.488526 0.001800 NO RMS Displacement 0.016001 0.001200 NO Predicted change in Energy=-5.746286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.293105 2.747971 -3.157563 2 34 0 -1.513542 2.848809 -3.815108 3 48 0 -1.576100 4.827310 -1.837896 4 48 0 -1.338472 0.376822 -2.591259 5 34 0 -4.381654 5.138514 -1.940979 6 34 0 -5.406327 0.344536 -2.676818 7 48 0 -4.222615 4.149180 0.560522 8 48 0 -4.835320 -0.055177 0.091263 9 34 0 -1.432884 4.736985 0.918218 10 34 0 -2.005326 -0.016626 0.072429 11 48 0 -1.306487 2.119237 1.774976 12 34 0 -5.416032 2.091609 1.803913 13 48 0 -4.153912 1.305447 4.091585 14 34 0 -5.359860 -2.619011 1.063783 15 34 0 -1.470849 1.919352 4.471795 16 48 0 -1.287698 -2.571657 1.059568 17 48 0 -1.425753 -0.767998 4.968307 18 34 0 -1.406613 -3.179175 3.699681 19 34 0 -4.165035 -0.902422 5.589453 20 48 0 -4.152394 -2.537545 3.506243 21 48 0 -4.129266 -4.185236 -0.742179 22 34 0 -1.387463 -4.808363 -0.514783 23 48 0 -1.455675 -4.031025 -3.158996 24 34 0 -4.544871 -4.391592 -3.430142 25 48 0 -4.184464 -1.744209 -3.852841 26 34 0 -1.425012 -1.602154 -4.502125 27 48 0 1.444578 3.068911 -3.565771 28 34 0 4.254079 3.028673 -3.978430 29 48 0 4.130146 4.571759 -1.825779 30 48 0 4.432372 0.498694 -2.885132 31 34 0 1.288720 5.448680 -2.105146 32 34 0 1.486851 0.408869 -2.601453 33 48 0 1.452027 4.609966 0.494202 34 48 0 2.030649 0.018001 -0.004127 35 34 0 4.329399 4.870074 0.810517 36 34 0 4.893767 0.050327 -0.073521 37 48 0 4.568261 2.291081 1.666684 38 34 0 1.524246 2.078802 1.660246 39 48 0 1.813751 1.472120 4.330072 40 34 0 1.538732 -2.447316 0.972741 41 34 0 4.564321 1.930886 4.433139 42 48 0 4.592885 -2.602236 0.921188 43 48 0 4.540323 -0.694575 4.629647 44 34 0 4.586817 -3.132651 3.646860 45 34 0 1.456318 -0.856301 5.655203 46 48 0 1.816466 -2.696346 3.703715 47 48 0 1.642722 -4.513559 -0.881502 48 34 0 4.450434 -4.821488 -0.678333 49 48 0 4.237215 -3.760441 -3.133435 50 34 0 1.429424 -4.530297 -3.607808 51 48 0 1.523275 -1.867755 -4.301066 52 34 0 4.305193 -1.629293 -4.676290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055646 0.0049542 0.0049373 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9052.6247954113 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31691 LenP2D= 65829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.93509107 A.U. after 11 cycles Convg = 0.8088D-08 -V/T = 2.3047 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31691 LenP2D= 65829. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000428294 0.001578910 0.002429692 2 34 -0.000628072 0.001081875 -0.000356916 3 48 -0.001677438 -0.002287436 0.002951428 4 48 0.002080476 -0.001099379 0.001646722 5 34 0.001039646 -0.000175375 -0.002035767 6 34 0.002093706 -0.000777039 -0.000344905 7 48 -0.000817997 -0.000829039 0.001956743 8 48 -0.001035879 -0.001960982 0.000196894 9 34 0.001048541 0.002569665 -0.003936276 10 34 -0.000236603 0.001232488 0.000096720 11 48 -0.002073898 -0.000498672 0.001646586 12 34 0.001582298 0.001522164 -0.000584288 13 48 0.000953281 -0.003595967 -0.001265794 14 34 0.002124640 0.003342263 -0.000643427 15 34 0.001909413 -0.003624932 0.002185843 16 48 0.002772390 -0.002350871 0.001374187 17 48 0.003073431 0.004993221 0.006471805 18 34 -0.004988334 -0.000496257 0.000875222 19 34 0.003218890 0.002721685 -0.007134665 20 48 -0.005354934 -0.001546498 0.000427794 21 48 -0.003847243 -0.003984470 -0.002188104 22 34 -0.001804212 -0.000953712 -0.001071003 23 48 -0.003150825 -0.000682901 -0.004263518 24 34 0.006847120 0.000650938 0.012242068 25 48 -0.002698352 0.003467580 -0.001741073 26 34 -0.001533817 0.001434705 -0.002305092 27 48 0.002151277 0.000088703 -0.000366618 28 34 -0.000431414 -0.000029256 -0.000649388 29 48 0.001202645 0.001107102 0.000018890 30 48 -0.001464102 -0.000312994 0.000612987 31 34 -0.003643752 -0.000065082 -0.002145929 32 34 -0.001096826 -0.000863998 -0.001996040 33 48 0.002731012 -0.000711813 0.004271000 34 48 0.000510778 0.000064671 0.003092652 35 34 -0.000950019 -0.002164209 -0.002246444 36 34 -0.000217616 -0.000466038 0.000689867 37 48 0.000606232 0.000866282 0.000063583 38 34 -0.000920653 0.001075111 -0.000891336 39 48 0.001734059 0.000797932 -0.003464090 40 34 -0.000262297 -0.000493167 0.000181004 41 34 -0.000571122 -0.000866437 0.001529895 42 48 -0.000058960 0.000505199 0.000853848 43 48 0.000774371 0.000174946 -0.000597245 44 34 -0.000312291 -0.000172954 0.000731301 45 34 0.000110403 -0.000161223 0.000461412 46 48 -0.000007168 0.002066325 -0.003735725 47 48 -0.001483723 0.001711342 0.000121435 48 34 -0.000967508 -0.002637805 -0.000585948 49 48 0.001174485 0.004818924 0.001228406 50 34 -0.000512320 -0.000153235 -0.004806902 51 48 0.002218069 -0.000891759 0.000298001 52 34 0.001218506 -0.003018530 0.000700505 ------------------------------------------------------------------- Cartesian Forces: Max 0.012242068 RMS 0.002358795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003895391 RMS 0.000243019 Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 DE= -2.51D-03 DEPred=-5.75D-04 R= 4.38D+00 SS= 1.41D+00 RLast= 1.69D+00 DXNew= 5.0454D+00 5.0553D+00 Trust test= 4.38D+00 RLast= 1.69D+00 DXMaxT set to 3.00D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00298 0.00713 0.00782 0.01047 0.01124 Eigenvalues --- 0.01182 0.01275 0.01349 0.01395 0.01411 Eigenvalues --- 0.01513 0.01560 0.01583 0.01694 0.01782 Eigenvalues --- 0.01835 0.01889 0.02017 0.02025 0.02066 Eigenvalues --- 0.02109 0.02166 0.02186 0.02221 0.02260 Eigenvalues --- 0.02315 0.02340 0.02400 0.02446 0.02539 Eigenvalues --- 0.02566 0.02608 0.02694 0.02707 0.02810 Eigenvalues --- 0.02918 0.02964 0.03013 0.03144 0.03213 Eigenvalues --- 0.03246 0.03342 0.03426 0.03460 0.03530 Eigenvalues --- 0.03619 0.03663 0.03699 0.03788 0.03839 Eigenvalues --- 0.03855 0.03933 0.03983 0.04038 0.04342 Eigenvalues --- 0.04408 0.04577 0.04663 0.04682 0.04688 Eigenvalues --- 0.04818 0.05065 0.05113 0.05228 0.05474 Eigenvalues --- 0.05516 0.05618 0.05750 0.05925 0.05953 Eigenvalues --- 0.06255 0.06287 0.06397 0.06724 0.06864 Eigenvalues --- 0.06954 0.07741 0.08027 0.08830 0.10141 Eigenvalues --- 0.11369 0.12118 0.12251 0.12609 0.13158 Eigenvalues --- 0.13746 0.13854 0.13963 0.14375 0.14716 Eigenvalues --- 0.14942 0.15134 0.15406 0.15838 0.16242 Eigenvalues --- 0.16758 0.17059 0.17248 0.17562 0.17771 Eigenvalues --- 0.18258 0.18356 0.18876 0.19207 0.19346 Eigenvalues --- 0.19678 0.19942 0.20180 0.20520 0.20707 Eigenvalues --- 0.21058 0.21612 0.21799 0.21924 0.22101 Eigenvalues --- 0.22355 0.22356 0.22877 0.23203 0.23411 Eigenvalues --- 0.23971 0.24254 0.24560 0.24882 0.25025 Eigenvalues --- 0.25192 0.25778 0.25816 0.26464 0.26720 Eigenvalues --- 0.26989 0.27323 0.27608 0.27672 0.28138 Eigenvalues --- 0.28744 0.28801 0.29049 0.29140 0.29498 Eigenvalues --- 0.29725 0.29886 0.30176 0.31108 0.31479 Eigenvalues --- 0.31579 0.31889 0.34386 0.35157 0.49344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-8.17593350D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68253 0.09792 -0.16022 0.17020 0.20956 Iteration 1 RMS(Cart)= 0.00655115 RMS(Int)= 0.00060163 Iteration 2 RMS(Cart)= 0.00011769 RMS(Int)= 0.00055435 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00055435 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.40095 -0.00021 0.02197 -0.00785 0.01315 5.41410 R2 6.92973 -0.00018 0.02648 -0.01079 0.01475 6.94447 R3 7.23864 -0.00021 0.01368 -0.00775 0.00498 7.24362 R4 5.07159 0.00051 0.00600 -0.00060 0.00469 5.07628 R5 5.08715 -0.00093 -0.01625 0.00621 -0.00975 5.07739 R6 7.50973 -0.00011 -0.01869 -0.00062 -0.01970 7.49003 R7 8.17326 -0.00027 -0.01490 0.00159 -0.01315 8.16011 R8 8.59252 -0.00006 0.02281 -0.00874 0.01364 8.60616 R9 5.28710 -0.00012 0.00920 -0.00436 0.00457 5.29167 R10 5.22303 -0.00038 0.00387 -0.00341 -0.00006 5.22296 R11 5.62526 -0.00014 -0.00240 -0.00143 -0.00385 5.62141 R12 8.54166 -0.00024 0.00949 -0.00597 0.00352 8.54518 R13 6.86996 0.00039 -0.00221 0.00696 0.00424 6.87420 R14 5.21812 0.00116 -0.00588 0.00584 -0.00024 5.21788 R15 8.54758 0.00014 -0.01441 0.00574 -0.00871 8.53887 R16 7.36800 -0.00054 0.01878 -0.00579 0.01343 7.38143 R17 5.56258 -0.00068 0.03206 -0.01438 0.01643 5.57900 R18 7.23434 0.00002 0.04912 -0.00609 0.04255 7.27689 R19 8.36841 0.00007 -0.00358 0.00192 -0.00172 8.36669 R20 5.24198 0.00034 -0.00732 0.00246 -0.00469 5.23729 R21 8.88393 0.00005 0.00226 -0.00517 -0.00268 8.88125 R22 8.86856 -0.00024 -0.00374 -0.00233 -0.00507 8.86349 R23 8.40135 0.00043 -0.03502 0.01378 -0.02037 8.38098 R24 7.11854 -0.00157 0.01749 -0.00053 0.01862 7.13716 R25 5.20112 0.00076 -0.00831 0.00545 -0.00309 5.19804 R26 7.54528 -0.00013 -0.00004 -0.00338 -0.00333 7.54196 R27 5.33946 -0.00064 0.02123 -0.00823 0.01267 5.35213 R28 8.05586 -0.00015 -0.00702 0.00544 -0.00131 8.05455 R29 7.59453 -0.00054 0.03594 -0.00943 0.02659 7.62112 R30 5.09231 -0.00006 0.01526 -0.00542 0.00937 5.10167 R31 5.39420 -0.00040 -0.00783 0.00210 -0.00542 5.38878 R32 5.08433 0.00103 0.00860 -0.00007 0.00838 5.09270 R33 8.07783 -0.00002 -0.01316 -0.00011 -0.01326 8.06457 R34 5.42982 -0.00080 0.01117 -0.00836 0.00231 5.43213 R35 7.09576 0.00004 0.02136 0.00242 0.02397 7.11973 R36 5.07203 0.00070 -0.01360 0.00657 -0.00608 5.06595 R37 8.56860 -0.00003 0.01602 -0.00817 0.00780 8.57640 R38 5.34853 0.00001 0.02160 -0.00554 0.01598 5.36451 R39 8.45441 -0.00017 0.00467 0.00067 0.00543 8.45985 R40 5.30441 0.00106 -0.00561 0.00575 -0.00008 5.30432 R41 8.08798 0.00020 -0.01521 0.00478 -0.00965 8.07833 R42 5.27575 0.00094 -0.01499 0.00971 -0.00513 5.27062 R43 8.42061 0.00009 -0.01091 0.00556 -0.00503 8.41558 R44 8.08189 0.00007 -0.02840 0.01043 -0.01730 8.06459 R45 8.07303 0.00000 -0.00768 -0.00009 -0.00585 8.06718 R46 8.20072 -0.00036 -0.00687 -0.00333 -0.00831 8.19241 R47 5.21051 -0.00059 -0.01303 0.00447 -0.00884 5.20168 R48 5.32787 -0.00001 -0.00623 -0.00003 -0.00608 5.32179 R49 5.35083 -0.00033 -0.00650 -0.00145 -0.00790 5.34293 R50 7.10516 0.00100 0.05273 -0.00632 0.04558 7.15074 R51 5.11966 -0.00058 -0.00050 0.00160 -0.00015 5.11951 R52 8.96707 0.00021 -0.00216 -0.00505 -0.00671 8.96036 R53 8.13850 0.00064 -0.02058 0.01726 -0.00260 8.13590 R54 7.42869 0.00042 0.01947 0.00014 0.01828 7.44697 R55 8.17552 0.00019 0.02008 -0.00515 0.01537 8.19089 R56 5.35425 -0.00004 0.01668 -0.00657 0.00993 5.36418 R57 7.71859 0.00012 0.05708 -0.01732 0.04010 7.75869 R58 5.15602 -0.00063 0.00619 -0.00393 0.00227 5.15829 R59 5.25067 0.00155 0.02228 -0.00041 0.02150 5.27217 R60 6.68404 0.00193 0.07278 0.00589 0.07727 6.76131 R61 5.04186 0.00185 -0.01527 0.01024 -0.00480 5.03706 R62 7.34596 0.00154 -0.05817 0.03088 -0.02401 7.32195 R63 5.15110 -0.00161 -0.00116 -0.00119 -0.00190 5.14920 R64 5.08084 0.00150 -0.00099 0.00399 0.00321 5.08405 R65 5.16501 0.00174 -0.02034 0.01223 -0.00986 5.15515 R66 8.13910 0.00090 -0.03011 0.01804 -0.01120 8.12790 R67 5.12440 -0.00063 0.00183 -0.00102 -0.00096 5.12345 R68 7.11950 0.00105 0.04963 -0.00910 0.03852 7.15801 R69 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D1063 1.47081 -0.00005 0.01128 -0.00376 0.00730 1.47811 D1064 0.59034 -0.00031 0.01246 -0.00476 0.00777 0.59810 D1065 -0.43380 0.00069 0.04649 -0.00223 0.04521 -0.38860 D1066 0.80124 0.00007 0.00532 -0.00180 0.00339 0.80463 D1067 -0.07923 -0.00019 0.00650 -0.00280 0.00386 -0.07537 D1068 -1.10337 0.00081 0.04053 -0.00027 0.04130 -1.06207 D1069 1.91047 -0.00005 0.00526 -0.00001 0.00524 1.91571 D1070 1.03000 -0.00031 0.00644 -0.00101 0.00570 1.03570 D1071 0.00586 0.00068 0.04047 0.00152 0.04315 0.04900 D1072 0.14116 -0.00001 0.00553 -0.00181 0.00351 0.14467 D1073 -0.73931 -0.00027 0.00670 -0.00282 0.00398 -0.73533 D1074 -1.76345 0.00072 0.04074 -0.00029 0.04142 -1.72203 D1075 -0.17233 0.00014 0.00658 -0.00132 0.00490 -0.16743 D1076 -1.05280 -0.00012 0.00776 -0.00232 0.00537 -1.04743 D1077 -2.07694 0.00088 0.04180 0.00021 0.04281 -2.03413 D1078 -1.57286 0.00002 -0.01313 -0.00115 -0.01435 -1.58721 D1079 -2.45334 -0.00024 -0.01195 -0.00215 -0.01388 -2.46722 D1080 2.80571 0.00075 0.02208 0.00038 0.02356 2.82927 D1081 -1.16579 0.00001 -0.00430 0.00043 -0.00391 -1.16970 D1082 -2.04626 -0.00025 -0.00312 -0.00057 -0.00344 -2.04971 D1083 -3.07040 0.00075 0.03091 0.00196 0.03400 -3.03641 D1084 2.05535 0.00011 -0.00136 0.00117 -0.00002 2.05533 D1085 3.06996 -0.00089 -0.03336 -0.00197 -0.03635 3.03361 D1086 1.18129 -0.00017 -0.00267 0.00110 -0.00117 1.18013 D1087 0.74450 0.00015 -0.00379 0.00061 -0.00321 0.74129 D1088 1.75912 -0.00085 -0.03580 -0.00253 -0.03954 1.71957 D1089 -0.12955 -0.00013 -0.00510 0.00054 -0.00436 -0.13391 D1090 1.06325 0.00015 -0.00698 0.00133 -0.00542 1.05783 D1091 2.07786 -0.00085 -0.03898 -0.00182 -0.04175 2.03611 D1092 0.18920 -0.00013 -0.00829 0.00125 -0.00656 0.18263 D1093 2.46119 0.00023 0.00805 0.00284 0.01148 2.47266 D1094 -2.80739 -0.00077 -0.02396 -0.00031 -0.02486 -2.83224 D1095 1.58713 -0.00005 0.00674 0.00276 0.01033 1.59746 D1096 -1.03478 0.00022 -0.00986 0.00106 -0.00891 -1.04369 D1097 -0.02016 -0.00078 -0.04187 -0.00209 -0.04525 -0.06541 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2.06633 D1729 2.65143 -0.00031 -0.00370 -0.00157 -0.00522 2.64621 D1730 3.08618 -0.00013 -0.00302 0.00024 -0.00245 3.08373 D1731 -2.98629 -0.00033 0.00175 -0.00282 -0.00106 -2.98734 D1732 1.97492 0.00007 -0.01438 0.00671 -0.00718 1.96774 D1733 0.85122 -0.00023 -0.01657 0.00515 -0.01165 0.83957 D1734 1.42325 -0.00008 -0.00688 0.00280 -0.00381 1.41945 D1735 -2.93501 -0.00014 -0.00017 -0.00120 -0.00133 -2.93634 D1736 -2.72429 -0.00033 0.00460 -0.00426 0.00006 -2.72423 D1737 2.23692 0.00006 -0.01153 0.00528 -0.00607 2.23085 D1738 1.11322 -0.00024 -0.01372 0.00371 -0.01054 1.10268 D1739 1.68525 -0.00009 -0.00404 0.00137 -0.00269 1.68256 D1740 -0.04059 0.00004 0.01814 -0.00595 0.01229 -0.02829 D1741 0.26267 0.00007 0.03853 -0.01405 0.02566 0.28833 D1742 -1.83126 -0.00013 0.00945 0.00240 0.01197 -1.81929 D1743 0.95771 0.00002 0.01727 -0.00583 0.01245 0.97016 D1744 0.52307 -0.00011 0.03000 -0.01068 0.02043 0.54350 D1745 0.82633 -0.00008 0.05039 -0.01877 0.03380 0.86013 D1746 -1.26760 -0.00028 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D1764 3.04699 0.00018 0.00119 0.00377 0.00471 3.05171 D1765 -2.97007 0.00002 0.00119 0.00095 0.00216 -2.96791 D1766 -0.79307 0.00013 0.00233 0.00054 0.00344 -0.78963 D1767 -1.75121 0.00015 0.00450 0.00013 0.00523 -1.74598 D1768 -1.84562 0.00008 0.00537 -0.00346 0.00232 -1.84329 D1769 -1.21053 0.00009 0.00725 -0.00128 0.00657 -1.20395 D1770 2.85115 0.00032 0.00200 0.00430 0.00655 2.85770 D1771 3.11726 0.00016 0.00201 0.00147 0.00400 3.12126 D1772 1.03763 -0.00011 0.00155 -0.00343 -0.00199 1.03564 D1773 0.07948 -0.00008 0.00372 -0.00384 -0.00020 0.07928 D1774 -0.01493 -0.00015 0.00459 -0.00743 -0.00310 -0.01803 D1775 0.62017 -0.00014 0.00647 -0.00525 0.00115 0.62131 D1776 -1.60135 0.00009 0.00122 0.00033 0.00113 -1.60022 D1777 -1.33523 -0.00007 0.00123 -0.00250 -0.00143 -1.33666 D1778 1.60153 -0.00032 -0.00075 -0.00598 -0.00700 1.59453 D1779 0.64338 -0.00030 0.00141 -0.00640 -0.00520 0.63818 D1780 0.54897 -0.00036 0.00229 -0.00999 -0.00811 0.54086 D1781 1.18407 -0.00036 0.00416 -0.00781 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1.76571 0.00015 0.01515 -0.00003 0.01494 1.78065 D1800 2.01012 0.00011 0.01900 -0.00235 0.01646 2.02658 D1801 -0.58258 0.00017 0.01768 -0.00061 0.01689 -0.56570 D1802 -0.62866 0.00023 -0.00022 0.00596 0.00594 -0.62272 D1803 -1.16176 0.00026 -0.00385 0.00751 0.00391 -1.15785 D1804 -0.51879 0.00032 0.00330 0.00863 0.01231 -0.50648 D1805 0.77713 0.00019 0.00144 0.00477 0.00657 0.78370 D1806 1.02154 0.00015 0.00530 0.00246 0.00809 1.02963 D1807 -1.57116 0.00022 0.00397 0.00420 0.00851 -1.56265 D1808 1.75805 -0.00022 -0.00208 -0.00104 -0.00369 1.75436 D1809 1.22496 -0.00019 -0.00571 0.00050 -0.00572 1.21923 D1810 1.86793 -0.00013 0.00143 0.00163 0.00267 1.87060 D1811 -3.11934 -0.00026 -0.00042 -0.00223 -0.00307 -3.12240 D1812 -2.87493 -0.00030 0.00343 -0.00455 -0.00155 -2.87648 D1813 0.81555 -0.00024 0.00211 -0.00281 -0.00112 0.81443 D1814 1.56653 -0.00006 -0.00351 0.00025 -0.00344 1.56309 D1815 1.03344 -0.00003 -0.00714 0.00179 -0.00547 1.02797 D1816 1.67641 0.00003 0.00000 0.00292 0.00292 1.67933 D1817 2.97233 -0.00009 -0.00185 -0.00094 -0.00281 2.96951 D1818 -3.06645 -0.00013 0.00200 -0.00326 -0.00130 -3.06775 D1819 0.62403 -0.00007 0.00068 -0.00152 -0.00087 0.62316 D1820 1.80566 0.00007 -0.00415 0.00234 -0.00168 1.80398 D1821 1.20323 -0.00011 -0.00823 0.00410 -0.00379 1.19944 D1822 -0.50525 0.00134 0.10203 0.00399 0.10427 -0.40098 D1823 -0.02170 -0.00035 -0.00540 0.00159 -0.00321 -0.02491 D1824 0.62613 0.00019 -0.01281 0.00377 -0.01027 0.61587 D1825 0.02370 0.00002 -0.01688 0.00554 -0.01237 0.01133 D1826 -1.68478 0.00147 0.09337 0.00543 0.09569 -1.58909 D1827 -1.20123 -0.00022 -0.01405 0.00303 -0.01179 -1.21302 D1828 -0.00140 0.00024 -0.00273 0.00246 -0.00054 -0.00194 D1829 -0.60383 0.00007 -0.00680 0.00423 -0.00265 -0.60648 D1830 -2.31231 0.00151 0.10345 0.00412 0.10541 -2.20689 D1831 -1.82876 -0.00017 -0.00398 0.00172 -0.00207 -1.83083 D1832 1.80785 0.00069 0.07172 0.02479 0.09582 1.90366 D1833 1.20541 0.00052 0.06765 0.02655 0.09371 1.29912 D1834 -0.50307 0.00197 0.17790 0.02644 0.20177 -0.30129 D1835 -0.01952 0.00028 0.07047 0.02404 0.09429 0.07477 D1836 1.92264 0.00010 -0.00572 0.00189 -0.00395 1.91869 D1837 0.07799 0.00018 -0.00628 0.00265 -0.00363 0.07436 D1838 -0.42274 0.00024 -0.01100 0.00331 -0.00813 -0.43087 D1839 1.67198 0.00004 -0.00253 0.00053 -0.00223 1.66975 D1840 1.89625 -0.00007 0.01400 -0.00595 0.00743 1.90368 D1841 0.48003 0.00019 -0.00317 0.00176 -0.00092 0.47911 D1842 -0.18862 0.00014 -0.00767 0.00398 -0.00366 -0.19228 D1843 -0.68935 0.00020 -0.01240 0.00464 -0.00816 -0.69751 D1844 1.40537 0.00000 -0.00393 0.00186 -0.00226 1.40311 D1845 1.62964 -0.00012 0.01260 -0.00462 0.00740 1.63703 D1846 0.21341 0.00014 -0.00456 0.00309 -0.00096 0.21246 D1847 -0.94460 0.00001 0.00438 -0.00168 0.00282 -0.94178 D1848 -1.44533 0.00008 -0.00035 -0.00102 -0.00168 -1.44701 D1849 0.64939 -0.00012 0.00813 -0.00379 0.00422 0.65361 D1850 0.87366 -0.00024 0.02466 -0.01028 0.01388 0.88754 D1851 -0.54256 0.00002 0.00749 -0.00256 0.00552 -0.53704 D1852 1.80174 -0.00031 0.01250 -0.00079 0.01121 1.81295 D1853 1.30101 -0.00025 0.00778 -0.00013 0.00671 1.30772 D1854 -2.88745 -0.00045 0.01625 -0.00291 0.01261 -2.87484 D1855 -2.66318 -0.00057 0.03278 -0.00939 0.02227 -2.64091 D1856 2.20378 -0.00031 0.01561 -0.00168 0.01391 2.21769 D1857 0.46542 0.00007 -0.00576 0.00481 -0.00077 0.46465 D1858 1.34626 0.00019 -0.00327 0.00342 -0.00003 1.34623 D1859 0.01058 0.00012 0.00140 0.00068 0.00221 0.01278 D1860 2.15986 0.00059 -0.00658 0.00450 -0.00263 2.15723 D1861 -0.89171 -0.00011 -0.00370 0.00210 -0.00121 -0.89292 D1862 -0.01088 0.00001 -0.00121 0.00071 -0.00047 -0.01135 D1863 -1.34656 -0.00006 0.00346 -0.00203 0.00177 -1.34479 D1864 0.80272 0.00041 -0.00452 0.00179 -0.00307 0.79966 D1865 -0.00539 0.00015 0.00133 0.00157 0.00295 -0.00243 D1866 0.87545 0.00027 0.00382 0.00018 0.00370 0.87915 D1867 -0.46023 0.00020 0.00849 -0.00256 0.00593 -0.45430 D1868 1.68905 0.00067 0.00051 0.00127 0.00110 1.69015 D1869 -1.71764 -0.00049 0.00081 0.00075 0.00224 -1.71540 D1870 -0.83681 -0.00036 0.00330 -0.00064 0.00298 -0.83382 D1871 -2.17249 -0.00043 0.00797 -0.00338 0.00522 -2.16727 D1872 -0.02320 0.00003 0.00000 0.00044 0.00038 -0.02282 D1873 0.93772 0.00002 -0.00084 0.00086 -0.00011 0.93761 D1874 0.19607 -0.00020 0.01260 -0.00410 0.00862 0.20469 D1875 -0.07115 -0.00019 0.00493 -0.00192 0.00293 -0.06822 D1876 -1.78598 0.00039 -0.01346 0.00116 -0.01207 -1.79805 D1877 1.43400 -0.00004 0.00529 -0.00072 0.00489 1.43890 D1878 0.69235 -0.00026 0.01873 -0.00568 0.01363 0.70598 D1879 0.42513 -0.00025 0.01106 -0.00350 0.00793 0.43307 D1880 -1.28970 0.00032 -0.00733 -0.00041 -0.00706 -1.29676 D1881 0.46084 0.00005 -0.01468 0.00698 -0.00788 0.45296 D1882 -0.28082 -0.00017 -0.00125 0.00202 0.00086 -0.27996 D1883 -0.54803 -0.00016 -0.00891 0.00421 -0.00484 -0.55287 D1884 -2.26286 0.00042 -0.02730 0.00729 -0.01983 -2.28269 D1885 -0.91639 0.00033 -0.02031 0.00973 -0.01038 -0.92677 D1886 -1.65805 0.00011 -0.00687 0.00477 -0.00164 -1.65969 D1887 -1.92526 0.00012 -0.01454 0.00695 -0.00734 -1.93260 D1888 2.64309 0.00069 -0.03293 0.01004 -0.02233 2.62076 D1889 -0.70205 0.00021 -0.00816 0.00501 -0.00319 -0.70524 D1890 -1.44370 -0.00001 0.00527 0.00004 0.00555 -1.43816 D1891 -1.71092 -0.00001 -0.00239 0.00223 -0.00015 -1.71107 D1892 2.85744 0.00057 -0.02078 0.00531 -0.01514 2.84229 D1893 1.42092 -0.00030 0.00211 0.00106 0.00366 1.42459 D1894 0.01594 -0.00004 0.00703 -0.00269 0.00444 0.02038 D1895 0.53313 -0.00010 0.01410 -0.00477 0.00949 0.54262 D1896 -0.21352 -0.00011 0.00736 -0.00351 0.00398 -0.20954 D1897 0.94220 -0.00004 0.00765 -0.00203 0.00560 0.94780 D1898 -1.66414 0.00000 -0.00183 0.00200 0.00037 -1.66378 D1899 -1.41220 0.00002 0.00165 0.00013 0.00185 -1.41035 D1900 -1.53615 0.00014 -0.00298 0.00094 -0.00199 -1.53813 D1901 -1.01896 0.00008 0.00409 -0.00114 0.00306 -1.01589 D1902 -1.76561 0.00008 -0.00266 0.00012 -0.00245 -1.76806 D1903 -0.60989 0.00015 -0.00237 0.00160 -0.00083 -0.61072 D1904 3.06695 0.00019 -0.01185 0.00563 -0.00606 3.06090 D1905 -2.96429 0.00021 -0.00836 0.00376 -0.00458 -2.96887 D1906 -1.73342 -0.00013 -0.00118 0.00027 -0.00059 -1.73401 D1907 -1.21623 -0.00019 0.00589 -0.00181 0.00446 -1.21177 D1908 -1.96288 -0.00020 -0.00085 -0.00055 -0.00105 -1.96394 D1909 -0.80716 -0.00013 -0.00056 0.00093 0.00056 -0.80660 D1910 2.86968 -0.00009 -0.01004 0.00496 -0.00466 2.86502 D1911 3.12162 -0.00007 -0.00656 0.00310 -0.00318 3.11844 D1912 -0.39467 0.00003 0.01265 -0.00555 0.00722 -0.38745 D1913 0.12252 -0.00003 0.01972 -0.00763 0.01227 0.13479 D1914 -0.62413 -0.00004 0.01298 -0.00637 0.00676 -0.61737 D1915 0.53159 0.00004 0.01327 -0.00489 0.00837 0.53997 D1916 -2.07475 0.00007 0.00379 -0.00086 0.00315 -2.07160 D1917 -1.82281 0.00010 0.00727 -0.00272 0.00463 -1.81818 D1918 0.54725 -0.00003 0.01479 -0.00627 0.00871 0.55596 D1919 1.06444 -0.00009 0.02186 -0.00836 0.01376 1.07820 D1920 0.31779 -0.00009 0.01512 -0.00709 0.00826 0.32604 D1921 1.47351 -0.00002 0.01541 -0.00561 0.00987 1.48338 D1922 -1.13284 0.00002 0.00593 -0.00158 0.00465 -1.12819 D1923 -0.88090 0.00004 0.00941 -0.00345 0.00613 -0.87477 D1924 -0.96080 -0.00001 -0.00627 0.00075 -0.00529 -0.96609 D1925 0.16199 0.00017 -0.02088 0.00730 -0.01392 0.14807 D1926 -0.50212 -0.00002 -0.00992 0.00240 -0.00689 -0.50901 D1927 -0.01808 0.00005 -0.00680 0.00219 -0.00450 -0.02258 D1928 1.38536 -0.00004 -0.00237 0.00035 -0.00196 1.38341 D1929 1.57784 0.00011 -0.00597 0.00430 -0.00177 1.57608 D1930 -0.48351 -0.00012 -0.00294 -0.00070 -0.00396 -0.48748 D1931 0.63928 0.00005 -0.01755 0.00585 -0.01259 0.62669 D1932 -0.02484 -0.00014 -0.00659 0.00094 -0.00556 -0.03040 D1933 0.45920 -0.00007 -0.00347 0.00073 -0.00317 0.45604 D1934 1.86265 -0.00015 0.00096 -0.00111 -0.00063 1.86202 D1935 2.05513 -0.00001 -0.00264 0.00285 -0.00044 2.05469 D1936 -1.47723 -0.00007 -0.01328 0.00360 -0.00946 -1.48669 D1937 -0.35444 0.00011 -0.02789 0.01015 -0.01809 -0.37253 D1938 -1.01855 -0.00009 -0.01693 0.00525 -0.01106 -1.02961 D1939 -0.53451 -0.00001 -0.01380 0.00503 -0.00866 -0.54318 D1940 0.86893 -0.00010 -0.00938 0.00320 -0.00613 0.86281 D1941 1.06141 0.00004 -0.01298 0.00715 -0.00593 1.05547 D1942 0.62473 -0.00025 0.00380 -0.00317 0.00076 0.62550 D1943 1.74753 -0.00008 -0.01081 0.00338 -0.00787 1.73966 D1944 1.08341 -0.00027 0.00015 -0.00152 -0.00083 1.08258 D1945 1.56745 -0.00020 0.00327 -0.00173 0.00156 1.56902 D1946 2.97090 -0.00028 0.00770 -0.00357 0.00410 2.97500 D1947 -3.11981 -0.00014 0.00410 0.00038 0.00429 -3.11552 D1948 0.77744 0.00006 -0.00064 -0.00077 -0.00161 0.77583 D1949 1.90023 0.00023 -0.01525 0.00578 -0.01024 1.88999 D1950 1.23611 0.00004 -0.00430 0.00088 -0.00320 1.23291 D1951 1.72016 0.00011 -0.00117 0.00067 -0.00081 1.71935 D1952 3.12360 0.00003 0.00325 -0.00117 0.00173 3.12533 D1953 -2.96711 0.00017 -0.00035 0.00278 0.00192 -2.96519 D1954 0.77115 -0.00027 0.01617 -0.00240 0.01401 0.78516 D1955 1.42242 -0.00010 0.01285 -0.00253 0.01046 1.43287 D1956 0.82580 -0.00014 0.00991 -0.00118 0.00877 0.83458 D1957 1.47707 0.00003 0.00658 -0.00131 0.00522 1.48229 D1958 -0.42874 -0.00017 0.00964 -0.00092 0.00894 -0.41981 D1959 0.22252 0.00000 0.00631 -0.00105 0.00539 0.22791 D1960 -1.08927 -0.00015 0.00290 0.00108 0.00335 -1.08592 D1961 -0.43800 0.00002 -0.00042 0.00095 -0.00020 -0.43820 D1962 -0.76483 -0.00017 0.01001 -0.00172 0.00832 -0.75651 D1963 -0.11356 0.00000 0.00669 -0.00185 0.00477 -0.10879 D1964 -1.52951 -0.00015 0.00668 -0.00137 0.00514 -1.52437 D1965 -0.87824 0.00002 0.00336 -0.00150 0.00159 -0.87665 D1966 -1.50299 -0.00006 0.00299 0.00016 0.00341 -1.49958 D1967 -1.81839 -0.00002 -0.00624 0.00225 -0.00385 -1.82224 D1968 -0.93193 -0.00002 -0.00167 0.00142 0.00002 -0.93191 D1969 0.25655 -0.00013 -0.00002 0.00024 0.00031 0.25686 D1970 0.91680 0.00014 0.00288 -0.00018 0.00271 0.91951 D1971 -0.25688 -0.00004 0.00567 0.00057 0.00671 -0.25017 D1972 -0.57228 0.00000 -0.00356 0.00266 -0.00055 -0.57283 D1973 0.31418 -0.00001 0.00102 0.00182 0.00332 0.31749 D1974 1.50265 -0.00011 0.00266 0.00064 0.00361 1.50627 D1975 2.16291 0.00016 0.00557 0.00022 0.00601 2.16892 D1976 -1.29739 -0.00004 0.00217 0.00043 0.00278 -1.29461 D1977 -1.61279 0.00000 -0.00706 0.00251 -0.00448 -1.61727 D1978 -0.72633 0.00000 -0.00249 0.00168 -0.00061 -0.72694 D1979 0.46215 -0.00010 -0.00084 0.00050 -0.00031 0.46184 D1980 1.12240 0.00016 0.00207 0.00008 0.00208 1.12448 D1981 0.79390 -0.00002 0.00176 -0.00031 0.00150 0.79540 D1982 0.47850 0.00002 -0.00747 0.00178 -0.00576 0.47274 D1983 1.36496 0.00002 -0.00290 0.00094 -0.00189 1.36306 D1984 2.55344 -0.00009 -0.00125 -0.00023 -0.00160 2.55184 D1985 -3.06950 0.00018 0.00166 -0.00065 0.00080 -3.06870 D1986 0.28884 0.00000 0.00335 0.00046 0.00408 0.29292 D1987 -0.02656 0.00004 -0.00588 0.00254 -0.00318 -0.02973 D1988 0.85990 0.00004 -0.00131 0.00171 0.00069 0.86059 D1989 2.04838 -0.00007 0.00034 0.00053 0.00099 2.04937 D1990 2.70863 0.00020 0.00325 0.00011 0.00338 2.71202 D1991 -2.70847 0.00005 -0.01121 0.00131 -0.01005 -2.71852 D1992 -1.45613 -0.00008 -0.00565 -0.00121 -0.00709 -1.46322 D1993 -3.06120 -0.00010 -0.00948 0.00326 -0.00834 -3.06954 D1994 1.79489 0.00006 -0.01252 0.00563 -0.00852 1.78637 D1995 -1.57584 -0.00012 -0.00940 0.00141 -0.00858 -1.58442 D1996 0.75010 -0.00009 -0.00864 0.00236 -0.00632 0.74379 D1997 -3.13575 0.00003 0.00659 -0.00152 0.00520 -3.13055 D1998 2.40957 -0.00011 0.01008 -0.00270 0.00742 2.41699 D1999 1.55701 -0.00016 -0.00819 0.00102 -0.00695 1.55006 D2000 1.61420 -0.00015 -0.00027 -0.00141 -0.00157 1.61264 D2001 -0.00978 -0.00004 -0.00915 0.00252 -0.00661 -0.01639 D2002 2.38756 0.00008 0.00608 -0.00137 0.00491 2.39246 D2003 1.64969 -0.00006 0.00957 -0.00255 0.00713 1.65682 D2004 0.79713 -0.00011 -0.00870 0.00117 -0.00724 0.78989 D2005 0.85432 -0.00010 -0.00079 -0.00126 -0.00186 0.85246 D2006 -2.39055 0.00000 -0.00912 0.00165 -0.00775 -2.39831 D2007 0.00678 0.00012 0.00610 -0.00224 0.00376 0.01054 D2008 -0.73108 -0.00002 0.00960 -0.00342 0.00599 -0.72510 D2009 -1.58365 -0.00007 -0.00868 0.00030 -0.00838 -1.59203 D2010 -1.52646 -0.00006 -0.00076 -0.00213 -0.00300 -1.52946 D2011 -1.62741 -0.00003 -0.01179 0.00202 -0.00996 -1.63737 D2012 0.76992 0.00009 0.00344 -0.00187 0.00155 0.77147 D2013 0.03206 -0.00005 0.00693 -0.00305 0.00377 0.03583 D2014 -0.82050 -0.00010 -0.01134 0.00068 -0.01059 -0.83110 D2015 -0.76331 -0.00009 -0.00342 -0.00176 -0.00521 -0.76853 D2016 -0.79602 0.00006 -0.01312 0.00361 -0.00942 -0.80544 D2017 1.60131 0.00018 0.00211 -0.00027 0.00209 1.60340 D2018 0.86345 0.00004 0.00560 -0.00146 0.00431 0.86776 D2019 0.01089 -0.00001 -0.01267 0.00227 -0.01005 0.00083 D2020 0.06808 0.00000 -0.00475 -0.00017 -0.00467 0.06341 D2021 -0.80008 0.00001 -0.01780 0.00380 -0.01404 -0.81413 D2022 1.59725 0.00013 -0.00257 -0.00008 -0.00253 1.59472 D2023 0.85939 -0.00001 0.00092 -0.00126 -0.00031 0.85908 D2024 0.00682 -0.00006 -0.01735 0.00246 -0.01467 -0.00785 D2025 0.06401 -0.00005 -0.00943 0.00003 -0.00929 0.05472 D2026 -0.80587 -0.00005 0.00183 0.00057 0.00239 -0.80348 D2027 0.22820 -0.00001 -0.00178 0.00095 -0.00092 0.22729 D2028 3.02241 -0.00007 0.00128 0.00004 0.00139 3.02380 D2029 -2.41794 -0.00004 -0.00862 0.00275 -0.00598 -2.42392 D2030 -1.49868 0.00000 0.00184 0.00105 0.00294 -1.49574 D2031 -1.55449 -0.00002 -0.00584 0.00350 -0.00233 -1.55681 D2032 0.89676 -0.00002 -0.00166 -0.00037 -0.00214 0.89462 D2033 2.47568 -0.00007 0.01110 -0.00338 0.00840 2.48408 D2034 1.29389 -0.00010 0.00805 -0.00293 0.00505 1.29894 D2035 -0.01016 0.00000 0.00111 0.00054 0.00165 -0.00850 D2036 1.02391 0.00004 -0.00250 0.00093 -0.00165 1.02226 D2037 -2.46507 -0.00002 0.00056 0.00002 0.00066 -2.46441 D2038 -1.62223 0.00001 -0.00935 0.00273 -0.00672 -1.62895 D2039 -0.70297 0.00005 0.00112 0.00102 0.00220 -0.70077 D2040 -0.75878 0.00003 -0.00656 0.00348 -0.00306 -0.76184 D2041 1.69247 0.00003 -0.00238 -0.00039 -0.00288 1.68959 D2042 -3.01179 -0.00002 0.01037 -0.00340 0.00766 -3.00413 D2043 2.08960 -0.00005 0.00733 -0.00295 0.00431 2.09392 D2044 2.55319 0.00004 0.00262 -0.00043 0.00202 2.55521 D2045 -2.69592 0.00007 -0.00099 -0.00004 -0.00129 -2.69721 D2046 0.09829 0.00002 0.00207 -0.00096 0.00102 0.09931 D2047 0.94112 0.00005 -0.00783 0.00176 -0.00635 0.93477 D2048 1.86039 0.00009 0.00263 0.00005 0.00257 1.86295 D2049 1.80458 0.00007 -0.00505 0.00251 -0.00270 1.80188 D2050 -2.02736 0.00006 -0.00087 -0.00136 -0.00251 -2.02988 D2051 -0.44844 0.00001 0.01189 -0.00437 0.00803 -0.44041 D2052 -1.63023 -0.00002 0.00884 -0.00392 0.00468 -1.62555 D2053 1.73343 -0.00001 0.00241 0.00019 0.00248 1.73591 D2054 2.76750 0.00002 -0.00120 0.00057 -0.00083 2.76668 D2055 -0.72148 -0.00003 0.00186 -0.00034 0.00148 -0.71999 D2056 0.12136 0.00000 -0.00804 0.00237 -0.00589 0.11547 D2057 1.04062 0.00003 0.00242 0.00067 0.00303 1.04365 D2058 0.98481 0.00002 -0.00526 0.00312 -0.00224 0.98258 D2059 -2.84713 0.00001 -0.00108 -0.00075 -0.00205 -2.84918 D2060 -1.26820 -0.00004 0.01168 -0.00376 0.00849 -1.25971 D2061 -2.44999 -0.00007 0.00863 -0.00331 0.00514 -2.44485 D2062 0.84055 -0.00003 0.00479 -0.00119 0.00334 0.84390 D2063 1.87463 0.00000 0.00118 -0.00081 0.00004 1.87466 D2064 -1.61435 -0.00005 0.00424 -0.00172 0.00234 -1.61201 D2065 -0.77152 -0.00002 -0.00566 0.00099 -0.00503 -0.77655 D2066 0.14775 0.00001 0.00480 -0.00071 0.00389 0.15164 D2067 0.09194 -0.00001 -0.00288 0.00174 -0.00137 0.09056 D2068 2.54318 -0.00001 0.00130 -0.00213 -0.00119 2.54199 D2069 -2.16108 -0.00006 0.01406 -0.00514 0.00935 -2.15173 D2070 2.94032 -0.00009 0.01101 -0.00469 0.00600 2.94632 D2071 -0.72831 -0.00012 0.00497 -0.00289 0.00205 -0.72626 D2072 -2.58851 -0.00002 -0.00144 0.00104 -0.00036 -2.58887 D2073 2.89533 -0.00005 0.00034 0.00105 0.00145 2.89678 D2074 -1.54073 -0.00008 0.00722 -0.00476 0.00235 -1.53838 D2075 0.06253 -0.00007 0.00417 -0.00288 0.00127 0.06380 D2076 -1.79767 0.00003 -0.00224 0.00105 -0.00114 -1.79881 D2077 -2.59702 0.00000 -0.00046 0.00106 0.00067 -2.59635 D2078 -0.74990 -0.00003 0.00643 -0.00474 0.00157 -0.74833 D2079 2.62547 -0.00004 0.00566 -0.00383 0.00163 2.62710 D2080 0.76527 0.00006 -0.00075 0.00010 -0.00078 0.76449 D2081 -0.03408 0.00003 0.00104 0.00011 0.00102 -0.03306 D2082 1.81304 0.00000 0.00792 -0.00569 0.00193 1.81497 D2083 1.82085 -0.00009 0.00495 -0.00304 0.00174 1.82258 D2084 -0.03936 0.00001 -0.00146 0.00089 -0.00067 -0.04003 D2085 -0.83870 -0.00002 0.00032 0.00090 0.00113 -0.83757 D2086 1.00842 -0.00005 0.00721 -0.00491 0.00204 1.01046 D2087 0.90159 -0.00012 0.00862 -0.00493 0.00348 0.90507 D2088 -0.95862 -0.00002 0.00221 -0.00100 0.00107 -0.95755 D2089 -1.75796 -0.00004 0.00399 -0.00099 0.00287 -1.75509 D2090 0.08916 -0.00007 0.01088 -0.00680 0.00378 0.09294 D2091 -0.52070 0.00007 0.00432 0.00018 0.00451 -0.51619 D2092 -1.66582 0.00000 0.00209 0.00061 0.00257 -1.66325 D2093 -2.72361 0.00010 -0.00041 0.00022 -0.00005 -2.72366 D2094 -1.51954 0.00043 0.03527 -0.00237 0.03362 -1.48593 D2095 2.92452 -0.00003 -0.00199 0.00038 -0.00152 2.92300 D2096 0.00317 0.00001 0.00752 -0.00105 0.00633 0.00950 D2097 -1.14195 -0.00005 0.00529 -0.00061 0.00439 -1.13756 D2098 -2.19974 0.00004 0.00279 -0.00101 0.00177 -2.19797 D2099 -0.99567 0.00037 0.03847 -0.00360 0.03544 -0.96024 D2100 -2.83480 -0.00009 0.00121 -0.00084 0.00030 -2.83450 D2101 2.83538 0.00005 0.00652 -0.00042 0.00610 2.84148 D2102 1.69027 -0.00001 0.00429 0.00001 0.00415 1.69442 D2103 0.63248 0.00008 0.00178 -0.00039 0.00153 0.63401 D2104 1.83654 0.00041 0.03747 -0.00298 0.03520 1.87174 D2105 -0.00259 -0.00005 0.00020 -0.00022 0.00007 -0.00252 D2106 2.18809 0.00003 0.00895 -0.00051 0.00856 2.19664 D2107 1.04297 -0.00003 0.00672 -0.00007 0.00661 1.04959 D2108 -0.01482 0.00006 0.00422 -0.00047 0.00399 -0.01083 D2109 1.18925 0.00039 0.03990 -0.00306 0.03766 1.22691 D2110 -0.64988 -0.00007 0.00264 -0.00031 0.00253 -0.64735 D2111 1.01726 -0.00018 0.02803 -0.00750 0.02120 1.03845 D2112 -0.12786 -0.00024 0.02580 -0.00707 0.01925 -0.10860 D2113 -1.18565 -0.00015 0.02330 -0.00747 0.01663 -1.16901 D2114 0.01842 0.00018 0.05898 -0.01005 0.05030 0.06872 D2115 -1.82071 -0.00028 0.02172 -0.00730 0.01517 -1.80554 D2116 1.13308 0.00006 0.01236 -0.00114 0.01126 1.14434 D2117 -0.01203 -0.00001 0.01013 -0.00070 0.00932 -0.00271 D2118 -1.06982 0.00009 0.00763 -0.00110 0.00670 -1.06313 D2119 0.13424 0.00042 0.04331 -0.00369 0.04036 0.17461 D2120 -1.70488 -0.00004 0.00605 -0.00093 0.00523 -1.69965 D2121 1.55239 0.00005 0.00197 0.00075 0.00248 1.55487 D2122 -0.27572 -0.00006 0.01232 -0.00295 0.00949 -0.26623 D2123 -1.06071 -0.00013 0.01269 -0.00270 0.00996 -1.05075 D2124 -1.91347 -0.00017 0.00956 -0.00162 0.00793 -1.90554 D2125 -1.74883 -0.00010 0.00127 0.00076 0.00212 -1.74671 D2126 -1.20948 -0.00019 -0.00173 0.00067 -0.00092 -1.21040 D2127 0.07060 -0.00013 0.00992 -0.00181 0.00820 0.07880 D2128 1.14522 -0.00001 0.02265 -0.00720 0.01582 1.16104 D2129 0.60438 0.00009 0.01151 -0.00270 0.00909 0.61347 D2130 -0.18062 0.00002 0.01188 -0.00245 0.00956 -0.17106 D2131 -1.03338 -0.00002 0.00875 -0.00137 0.00753 -1.02585 D2132 -0.86874 0.00005 0.00046 0.00101 0.00172 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-0.00792 1.47347 D2816 0.46935 -0.00001 -0.00750 0.00218 -0.00541 0.46393 D2817 2.57814 -0.00013 -0.00566 -0.00001 -0.00619 2.57195 D2818 2.06267 -0.00009 -0.00324 0.00125 -0.00233 2.06034 D2819 1.10820 0.00003 -0.00667 0.00154 -0.00523 1.10297 D2820 2.17228 0.00010 -0.01363 0.00407 -0.01006 2.16222 D2821 1.16023 0.00004 -0.00854 0.00107 -0.00755 1.15268 D2822 -3.01416 -0.00009 -0.00670 -0.00113 -0.00833 -3.02249 D2823 2.75356 -0.00005 -0.00429 0.00014 -0.00447 2.74909 D2824 -0.15077 0.00003 0.00800 -0.00271 0.00552 -0.14524 D2825 0.79909 0.00003 0.01006 -0.00445 0.00595 0.80504 D2826 -1.00449 -0.00001 0.01275 -0.00424 0.00831 -0.99618 D2827 -0.05463 0.00000 0.01481 -0.00598 0.00873 -0.04590 D2828 -0.84810 0.00006 0.00078 -0.00128 -0.00051 -0.84860 D2829 0.10176 0.00006 0.00284 -0.00302 -0.00008 0.10168 D2830 2.08111 0.00007 -0.02628 0.00490 -0.02198 2.05913 D2831 3.03097 0.00007 -0.02422 0.00316 -0.02156 3.00941 D2832 0.95729 0.00006 -0.00456 0.00135 -0.00353 0.95376 D2833 1.90715 0.00006 -0.00250 -0.00039 -0.00311 1.90405 D2834 -0.17087 0.00004 -0.00820 0.00183 -0.00640 -0.17727 D2835 -1.38208 -0.00009 0.00219 -0.00320 -0.00091 -1.38300 D2836 0.15130 -0.00002 -0.00486 0.00086 -0.00385 0.14745 D2837 0.48348 -0.00002 -0.00670 0.00133 -0.00526 0.47821 D2838 -1.72648 -0.00011 -0.00109 -0.00091 -0.00208 -1.72857 D2839 0.94280 -0.00008 -0.00087 -0.00084 -0.00157 0.94123 D2840 0.49715 -0.00008 -0.00245 -0.00077 -0.00324 0.49391 D2841 -0.71405 -0.00021 0.00794 -0.00579 0.00224 -0.71181 D2842 0.81933 -0.00014 0.00089 -0.00173 -0.00069 0.81863 D2843 1.15151 -0.00015 -0.00095 -0.00126 -0.00211 1.14940 D2844 -1.05846 -0.00023 0.00465 -0.00351 0.00107 -1.05738 D2845 1.61083 -0.00020 0.00487 -0.00343 0.00159 1.61242 D2846 0.02049 0.00002 -0.00418 0.00076 -0.00357 0.01692 D2847 2.88813 -0.00008 0.00337 -0.00241 0.00090 2.88902 D2848 2.23756 0.00004 0.00368 -0.00096 0.00238 2.23995 D2849 1.06475 -0.00046 -0.03363 0.00306 -0.02974 1.03501 D2850 1.17798 0.00000 -0.00049 0.00009 -0.00056 1.17742 D2851 -1.14752 0.00002 -0.00496 0.00059 -0.00448 -1.15200 D2852 1.72011 -0.00008 0.00260 -0.00258 -0.00001 1.72010 D2853 1.06955 0.00004 0.00291 -0.00114 0.00147 1.07102 D2854 -0.10326 -0.00046 -0.03440 0.00288 -0.03065 -0.13391 D2855 0.00997 0.00001 -0.00126 -0.00009 -0.00147 0.00850 D2856 -2.22138 0.00008 -0.00537 0.00164 -0.00380 -2.22519 D2857 0.64625 -0.00002 0.00218 -0.00153 0.00067 0.64692 D2858 -0.00431 0.00010 0.00250 -0.00009 0.00215 -0.00216 D2859 -1.17712 -0.00040 -0.03481 0.00393 -0.02997 -1.20710 D2860 -1.06389 0.00007 -0.00167 0.00096 -0.00079 -1.06469 D2861 -2.87720 0.00008 -0.00700 0.00340 -0.00371 -2.88091 D2862 -0.00957 -0.00002 0.00055 0.00023 0.00076 -0.00881 D2863 -0.66013 0.00010 0.00086 0.00167 0.00224 -0.65789 D2864 -1.83294 -0.00040 -0.03645 0.00570 -0.02988 -1.86282 D2865 -1.71971 0.00006 -0.00331 0.00272 -0.00070 -1.72041 D2866 -0.74466 0.00001 0.00788 -0.01116 -0.00346 -0.74812 D2867 2.12297 -0.00009 0.01543 -0.01433 0.00101 2.12398 D2868 1.47241 0.00003 0.01574 -0.01289 0.00249 1.47491 D2869 0.29960 -0.00047 -0.02156 -0.00887 -0.02963 0.26997 D2870 0.41283 -0.00001 0.01158 -0.01184 -0.00045 0.41238 D2871 1.79360 0.00002 -0.00098 -0.00031 -0.00139 1.79221 D2872 0.24607 -0.00025 0.00930 -0.00579 0.00352 0.24959 D2873 -0.37318 -0.00021 0.01408 -0.00935 0.00474 -0.36843 D2874 1.47412 -0.00007 -0.00583 0.00072 -0.00529 1.46883 D2875 0.85488 -0.00003 -0.00106 -0.00284 -0.00407 0.85080 D2876 -0.12596 -0.00011 0.00207 -0.00178 0.00031 -0.12564 D2877 -0.74520 -0.00007 0.00684 -0.00534 0.00154 -0.74367 D2878 -0.45024 -0.00014 0.00285 -0.00248 0.00036 -0.44988 D2879 -1.06949 -0.00010 0.00762 -0.00605 0.00158 -1.06790 D2880 -0.90599 -0.00011 -0.00584 0.00058 -0.00501 -0.91101 D2881 -1.52524 -0.00008 -0.00107 -0.00298 -0.00379 -1.52903 D2882 1.81071 -0.00010 -0.00516 -0.00095 -0.00616 1.80455 D2883 1.19146 -0.00006 -0.00039 -0.00451 -0.00494 1.18653 D2884 -1.45672 -0.00017 -0.00886 -0.00112 -0.00987 -1.46659 D2885 0.03121 -0.00001 0.00423 -0.00246 0.00206 0.03326 D2886 0.82079 -0.00001 0.00331 -0.00261 0.00110 0.82188 D2887 1.64042 0.00001 0.00526 -0.00142 0.00390 1.64431 D2888 0.81104 -0.00006 0.00310 -0.00276 0.00085 0.81189 D2889 2.40886 -0.00014 0.00760 -0.00214 0.00552 2.41439 D2890 -0.75264 -0.00004 0.00782 -0.00337 0.00434 -0.74830 D2891 0.03694 -0.00004 0.00690 -0.00352 0.00338 0.04032 D2892 0.85657 -0.00002 0.00884 -0.00233 0.00618 0.86275 D2893 0.02720 -0.00009 0.00668 -0.00366 0.00313 0.03033 D2894 1.62502 -0.00017 0.01119 -0.00304 0.00781 1.63282 D2895 -1.63638 0.00003 -0.01096 0.00239 -0.00838 -1.64476 D2896 -0.84680 0.00004 -0.01189 0.00225 -0.00934 -0.85614 D2897 -0.02717 0.00005 -0.00994 0.00343 -0.00654 -0.03371 D2898 -0.85655 -0.00001 -0.01210 0.00210 -0.00958 -0.86613 D2899 0.74128 -0.00010 -0.00760 0.00272 -0.00491 0.73636 D2900 -0.81674 0.00003 -0.00375 0.00089 -0.00273 -0.81947 D2901 -0.02716 0.00003 -0.00468 0.00074 -0.00369 -0.03085 D2902 0.79247 0.00004 -0.00273 0.00193 -0.00089 0.79158 D2903 -0.03690 -0.00002 -0.00489 0.00060 -0.00393 -0.04084 D2904 1.56092 -0.00010 -0.00038 0.00121 0.00074 1.56166 D2905 -2.40557 0.00000 -0.00885 0.00270 -0.00614 -2.41171 D2906 -1.61599 0.00000 -0.00978 0.00255 -0.00710 -1.62309 D2907 -0.79636 0.00002 -0.00783 0.00373 -0.00430 -0.80066 D2908 -1.62573 -0.00005 -0.00999 0.00240 -0.00734 -1.63308 D2909 -0.02791 -0.00013 -0.00548 0.00302 -0.00267 -0.03058 D2910 -0.21210 -0.00004 -0.00594 0.00194 -0.00369 -0.21578 D2911 -1.45326 -0.00014 0.00217 -0.00099 0.00149 -1.45176 D2912 0.89462 -0.00006 -0.00417 0.00170 -0.00250 0.89213 D2913 0.44986 -0.00005 -0.00303 0.00033 -0.00295 0.44691 D2914 0.12174 -0.00002 -0.00544 0.00181 -0.00353 0.11821 D2915 -1.77817 -0.00021 0.00315 -0.00010 0.00328 -1.77489 D2916 0.42146 0.00013 -0.00160 0.00222 0.00109 0.42255 D2917 -0.81970 0.00004 0.00651 -0.00071 0.00627 -0.81343 D2918 1.52818 0.00011 0.00017 0.00198 0.00228 1.53046 D2919 1.08342 0.00013 0.00131 0.00061 0.00183 1.08525 D2920 0.75529 0.00015 -0.00110 0.00209 0.00125 0.75654 D2921 -1.14462 -0.00003 0.00749 0.00019 0.00806 -1.13656 D2922 1.55227 0.00002 -0.00661 0.00235 -0.00412 1.54815 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.227756 0.001800 NO RMS Displacement 0.006620 0.001200 NO Predicted change in Energy=-2.151405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.292065 2.766462 -3.150411 2 34 0 -1.501103 2.889818 -3.785747 3 48 0 -1.587470 4.844697 -1.782682 4 48 0 -1.326141 0.403396 -2.591559 5 34 0 -4.421515 5.149909 -1.918191 6 34 0 -5.395730 0.356969 -2.708390 7 48 0 -4.263274 4.123157 0.573607 8 48 0 -4.842764 -0.073081 0.055847 9 34 0 -1.479500 4.717966 0.973478 10 34 0 -2.004451 -0.022166 0.061696 11 48 0 -1.332202 2.094445 1.793416 12 34 0 -5.460476 2.051687 1.782878 13 48 0 -4.225334 1.238746 4.077338 14 34 0 -5.377788 -2.646794 0.987928 15 34 0 -1.534798 1.854408 4.484273 16 48 0 -1.294658 -2.584193 1.024069 17 48 0 -1.440881 -0.832000 4.949358 18 34 0 -1.454723 -3.223700 3.653913 19 34 0 -4.323252 -0.979715 5.551689 20 48 0 -4.206080 -2.584229 3.447182 21 48 0 -4.126576 -4.187644 -0.828195 22 34 0 -1.382389 -4.802294 -0.575666 23 48 0 -1.434398 -3.988040 -3.202318 24 34 0 -4.404838 -4.371430 -3.515028 25 48 0 -4.161448 -1.724688 -3.894125 26 34 0 -1.397392 -1.554076 -4.522746 27 48 0 1.453177 3.113341 -3.518877 28 34 0 4.266225 3.088597 -3.921378 29 48 0 4.130597 4.612590 -1.754067 30 48 0 4.456942 0.551224 -2.851614 31 34 0 1.288095 5.469219 -2.021568 32 34 0 1.505910 0.434674 -2.594285 33 48 0 1.450826 4.602308 0.570700 34 48 0 2.031563 0.025733 0.006565 35 34 0 4.338015 4.874881 0.886777 36 34 0 4.904034 0.066954 -0.043757 37 48 0 4.591429 2.292310 1.717399 38 34 0 1.504646 2.060839 1.699537 39 48 0 1.801476 1.424362 4.360127 40 34 0 1.539433 -2.455001 0.956460 41 34 0 4.553185 1.894908 4.478558 42 48 0 4.634611 -2.597167 0.917708 43 48 0 4.539965 -0.732113 4.643731 44 34 0 4.594758 -3.161032 3.636539 45 34 0 1.440647 -0.920687 5.652660 46 48 0 1.820180 -2.734338 3.681743 47 48 0 1.682802 -4.491485 -0.918543 48 34 0 4.488474 -4.796792 -0.707433 49 48 0 4.293847 -3.707892 -3.146830 50 34 0 1.458282 -4.481402 -3.642178 51 48 0 1.573457 -1.812922 -4.307576 52 34 0 4.358492 -1.556417 -4.669303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055701 0.0049313 0.0049142 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9040.7930978252 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31687 LenP2D= 65784. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.93774558 A.U. after 11 cycles Convg = 0.4716D-08 -V/T = 2.3047 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31687 LenP2D= 65784. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000333650 0.000956664 0.002688300 2 34 0.000115822 0.001034612 -0.000268437 3 48 -0.001844544 -0.002023527 0.001516177 4 48 0.001357446 -0.001122434 0.001688371 5 34 0.000417592 0.000680937 0.000000569 6 34 0.000881525 -0.000259324 -0.000473321 7 48 -0.000816626 -0.001274706 0.001936604 8 48 -0.000642065 -0.001790740 0.000313989 9 34 0.000703357 0.001806420 -0.002657229 10 34 -0.000071022 0.001110398 -0.000423287 11 48 -0.002209966 -0.000312109 0.001520287 12 34 0.001278300 0.001367545 -0.000442159 13 48 0.000533783 -0.002718862 -0.000873493 14 34 0.001034712 0.002634141 -0.000704167 15 34 0.001395888 -0.002404031 0.001764331 16 48 0.001996618 -0.002239997 0.001496594 17 48 0.003067996 0.004947834 0.000457584 18 34 -0.003345546 -0.000270643 0.000765333 19 34 0.001768365 0.000923303 -0.000325077 20 48 -0.003991695 -0.001170311 0.000794206 21 48 -0.001774912 -0.001816352 -0.000989247 22 34 -0.000702198 0.000014340 -0.000267667 23 48 -0.003639742 -0.000595369 -0.002584156 24 34 0.003516532 0.000629000 0.007721745 25 48 -0.000654529 0.001176799 -0.000722351 26 34 -0.000589687 0.000388092 -0.001437346 27 48 0.001814270 0.000326252 -0.000462543 28 34 -0.000134213 -0.000053968 -0.000693681 29 48 0.000940389 0.001091969 -0.000046048 30 48 -0.001689522 -0.000373215 0.000395503 31 34 -0.003100492 0.000425039 -0.002160231 32 34 0.000105906 -0.000695278 -0.001678486 33 48 0.002388951 -0.001180988 0.003395347 34 48 0.000270519 0.000351389 0.003306958 35 34 -0.000971008 -0.001863913 -0.002809731 36 34 0.000034684 -0.000444813 0.000412408 37 48 0.000271868 0.000982543 -0.000903863 38 34 -0.000490456 0.001013491 -0.000406246 39 48 0.001393898 0.000382338 -0.003127224 40 34 0.000335367 -0.000226157 0.000602424 41 34 -0.000599256 -0.000823041 0.001279339 42 48 -0.000002315 0.000448901 -0.000214231 43 48 0.000501064 0.000236112 -0.000579112 44 34 -0.000117369 -0.000356419 0.000701429 45 34 0.000110524 -0.000248704 0.000113750 46 48 -0.000221690 0.001484881 -0.003421978 47 48 -0.001821759 0.001291146 -0.001000494 48 34 -0.000668002 -0.002237267 -0.000198256 49 48 0.001002947 0.003692810 0.000172125 50 34 0.000043212 -0.000229965 -0.003145140 51 48 0.001471427 -0.000524491 -0.000605524 52 34 0.001011999 -0.002140333 0.000577351 ------------------------------------------------------------------- Cartesian Forces: Max 0.007721745 RMS 0.001642286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002035941 RMS 0.000158089 Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 46 47 DE= -2.65D-03 DEPred=-2.15D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 7.36D-01 DXNew= 5.0454D+00 2.2093D+00 Trust test= 1.23D+00 RLast= 7.36D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00400 0.00657 0.00719 0.01029 0.01094 Eigenvalues --- 0.01165 0.01275 0.01290 0.01366 0.01407 Eigenvalues --- 0.01453 0.01557 0.01576 0.01701 0.01783 Eigenvalues --- 0.01822 0.01887 0.02009 0.02026 0.02053 Eigenvalues --- 0.02096 0.02117 0.02165 0.02222 0.02250 Eigenvalues --- 0.02305 0.02353 0.02386 0.02432 0.02534 Eigenvalues --- 0.02559 0.02601 0.02682 0.02713 0.02792 Eigenvalues --- 0.02910 0.02952 0.03029 0.03142 0.03202 Eigenvalues --- 0.03239 0.03332 0.03371 0.03430 0.03549 Eigenvalues --- 0.03609 0.03644 0.03706 0.03752 0.03834 Eigenvalues --- 0.03841 0.03856 0.03956 0.04025 0.04349 Eigenvalues --- 0.04403 0.04583 0.04653 0.04668 0.04709 Eigenvalues --- 0.04816 0.05042 0.05074 0.05194 0.05318 Eigenvalues --- 0.05424 0.05563 0.05731 0.05929 0.05950 Eigenvalues --- 0.06254 0.06294 0.06387 0.06711 0.06848 Eigenvalues --- 0.06950 0.07726 0.08035 0.08669 0.10068 Eigenvalues --- 0.11431 0.12090 0.12262 0.12633 0.13167 Eigenvalues --- 0.13769 0.13830 0.13958 0.14359 0.14608 Eigenvalues --- 0.14876 0.15186 0.15415 0.15863 0.16258 Eigenvalues --- 0.16722 0.17036 0.17290 0.17587 0.17762 Eigenvalues --- 0.18268 0.18342 0.18811 0.19193 0.19300 Eigenvalues --- 0.19665 0.19859 0.20178 0.20509 0.20686 Eigenvalues --- 0.20949 0.21388 0.21780 0.21912 0.22122 Eigenvalues --- 0.22343 0.22375 0.22861 0.23181 0.23420 Eigenvalues --- 0.23986 0.24212 0.24336 0.24602 0.24886 Eigenvalues --- 0.25178 0.25772 0.25860 0.26251 0.26708 Eigenvalues --- 0.26999 0.27195 0.27456 0.27693 0.28017 Eigenvalues --- 0.28607 0.28768 0.29058 0.29107 0.29395 Eigenvalues --- 0.29692 0.29977 0.30117 0.31029 0.31460 Eigenvalues --- 0.31493 0.31868 0.34437 0.35212 0.49264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.67293947D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77257 -0.24924 -0.51079 -0.12219 0.10966 Iteration 1 RMS(Cart)= 0.00780051 RMS(Int)= 0.00075094 Iteration 2 RMS(Cart)= 0.00011009 RMS(Int)= 0.00053609 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00053599 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053599 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.41410 -0.00059 -0.00997 -0.01075 -0.02084 5.39326 R2 6.94447 -0.00063 0.02705 -0.02334 0.00394 6.94841 R3 7.24362 -0.00050 0.00180 -0.01444 -0.01286 7.23076 R4 5.07628 0.00000 0.00433 -0.00412 0.00077 5.07705 R5 5.07739 -0.00036 0.00668 0.00556 0.01215 5.08955 R6 7.49003 -0.00032 0.03736 -0.01100 0.02671 7.51674 R7 8.16011 -0.00022 0.01611 -0.00282 0.01344 8.17355 R8 8.60616 -0.00013 -0.01115 -0.01334 -0.02444 8.58172 R9 5.29167 -0.00032 0.00538 -0.00670 -0.00132 5.29035 R10 5.22296 -0.00034 0.00222 -0.00636 -0.00366 5.21930 R11 5.62141 -0.00046 0.02000 -0.00614 0.01380 5.63521 R12 8.54518 -0.00028 0.01209 -0.01083 0.00156 8.54674 R13 6.87420 -0.00017 0.03193 0.00020 0.03288 6.90708 R14 5.21788 0.00084 0.00672 0.00789 0.01476 5.23265 R15 8.53887 0.00017 0.03307 0.00281 0.03602 8.57489 R16 7.38143 -0.00066 -0.01698 -0.00426 -0.02168 7.35976 R17 5.57900 -0.00086 -0.01179 -0.01721 -0.02764 5.55137 R18 7.27689 -0.00019 -0.03365 0.00262 -0.03079 7.24610 R19 8.36669 -0.00021 0.00265 0.00085 0.00351 8.37020 R20 5.23729 0.00034 0.00915 0.00168 0.01060 5.24789 R21 8.88125 0.00003 0.00816 -0.00869 -0.00057 8.88068 R22 8.86349 -0.00002 0.01897 -0.00581 0.01263 8.87612 R23 8.38098 0.00049 0.03881 0.01525 0.05362 8.43460 R24 7.13716 -0.00109 -0.02987 0.00266 -0.02706 7.11010 R25 5.19804 0.00042 0.00784 0.00402 0.01146 5.20949 R26 7.54196 -0.00040 0.00501 -0.00734 -0.00177 7.54019 R27 5.35213 -0.00073 -0.00986 -0.01046 -0.02003 5.33210 R28 8.05455 -0.00023 0.00568 0.00719 0.01264 8.06718 R29 7.62112 -0.00062 -0.03767 -0.00875 -0.04695 7.57416 R30 5.10167 -0.00052 -0.00116 -0.00909 -0.01003 5.09164 R31 5.38878 -0.00021 0.00694 -0.00025 0.00665 5.39543 R32 5.09270 0.00048 -0.00278 -0.00055 -0.00361 5.08909 R33 8.06457 -0.00006 0.02382 -0.00730 0.01705 8.08162 R34 5.43213 -0.00081 0.00583 -0.01343 -0.00710 5.42503 R35 7.11973 -0.00021 -0.00556 0.00258 -0.00301 7.11672 R36 5.06595 0.00047 0.00872 0.00540 0.01326 5.07921 R37 8.57640 -0.00006 -0.00972 -0.01141 -0.02115 8.55525 R38 5.36451 -0.00027 -0.01493 -0.00567 -0.02047 5.34403 R39 8.45985 -0.00028 0.00422 -0.00193 0.00250 8.46235 R40 5.30432 0.00081 0.00696 0.00549 0.01294 5.31726 R41 8.07833 0.00009 0.02435 0.00241 0.02635 8.10468 R42 5.27062 0.00099 0.00708 0.01093 0.01825 5.28887 R43 8.41558 -0.00009 0.00252 0.00420 0.00608 8.42166 R44 8.06459 0.00005 0.02505 0.00933 0.03384 8.09843 R45 8.06718 0.00006 0.01336 -0.00330 0.00975 8.07693 R46 8.19241 -0.00029 0.01913 -0.00929 0.00970 8.20211 R47 5.20168 -0.00035 0.01300 0.00185 0.01493 5.21661 R48 5.32179 -0.00002 0.01006 -0.00242 0.00762 5.32941 R49 5.34293 -0.00024 0.01320 -0.00495 0.00811 5.35104 R50 7.15074 -0.00002 -0.03261 -0.00688 -0.03880 7.11194 R51 5.11951 -0.00027 0.00022 0.00020 0.00121 5.12072 R52 8.96036 0.00014 0.01433 -0.00939 0.00453 8.96489 R53 8.13590 0.00066 0.02889 0.02421 0.05247 8.18837 R54 7.44697 0.00002 -0.00857 0.00118 -0.00609 7.44088 R55 8.19089 -0.00014 -0.01341 -0.00605 -0.02022 8.17067 R56 5.36418 -0.00026 -0.00606 -0.00796 -0.01388 5.35030 R57 7.75869 -0.00036 -0.04773 -0.02034 -0.06845 7.69024 R58 5.15829 -0.00050 -0.00458 -0.00530 -0.00988 5.14841 R59 5.27217 0.00054 -0.01162 0.00113 -0.01017 5.26200 R60 6.76131 0.00050 -0.04782 0.00757 -0.03923 6.72208 R61 5.03706 0.00059 0.01520 0.00715 0.02167 5.05873 R62 7.32195 0.00090 0.05939 0.03464 0.09163 7.41358 R63 5.14920 -0.00094 0.00036 -0.00316 -0.00374 5.14546 R64 5.08405 0.00078 0.00178 0.00429 0.00584 5.08989 R65 5.15515 0.00127 0.01968 0.01426 0.03538 5.19053 R66 8.12790 0.00084 0.03476 0.02457 0.05869 8.18659 R67 5.12345 -0.00035 0.00099 -0.00253 -0.00032 5.12313 R68 7.15801 -0.00001 -0.03818 -0.01035 -0.04740 7.11061 R69 7.07619 -0.00078 -0.03989 0.00199 -0.03866 7.03753 R70 5.17068 0.00055 0.00697 0.00528 0.01180 5.18248 R71 8.41992 0.00049 0.03911 0.01851 0.05761 8.47753 R72 8.21776 -0.00025 -0.01075 -0.00636 -0.01708 8.20068 R73 5.36274 -0.00014 -0.01495 -0.00587 -0.02095 5.34179 R74 7.74280 -0.00033 -0.04857 -0.02495 -0.07345 7.66935 R75 7.62400 -0.00046 -0.05319 -0.01609 -0.06923 7.55477 R76 5.14012 0.00155 0.01942 0.01507 0.03679 5.17692 R77 6.80647 0.00050 -0.04388 -0.00006 -0.04198 6.76449 R78 7.54738 -0.00019 -0.01636 -0.00626 -0.02172 7.52565 R79 5.60765 -0.00050 -0.00067 -0.00917 -0.00996 5.59769 R80 7.52582 -0.00022 -0.02390 -0.01806 -0.04156 7.48426 R81 5.35217 0.00037 -0.00715 -0.00303 -0.00974 5.34243 R82 5.00586 0.00152 0.00974 0.01269 0.02175 5.02761 R83 8.63010 -0.00009 -0.01742 -0.01838 -0.03547 8.59462 R84 5.33564 -0.00076 -0.01352 -0.00378 -0.01785 5.31779 R85 6.79359 -0.00108 -0.04317 0.01302 -0.02954 6.76406 R86 5.11634 -0.00204 -0.00512 -0.00524 -0.00992 5.10642 R87 7.43201 -0.00088 0.04565 0.00406 0.04866 7.48066 R88 5.19761 0.00007 0.01959 0.00730 0.02727 5.22488 R89 6.82350 -0.00120 -0.04023 0.01687 -0.02324 6.80026 R90 5.23324 -0.00010 0.01882 0.00417 0.02261 5.25585 R91 7.36412 -0.00006 -0.01352 -0.00468 -0.01805 7.34607 R92 5.60726 -0.00093 -0.00878 -0.01608 -0.02446 5.58280 R93 7.31886 -0.00010 0.00026 0.00300 0.00472 7.32358 R94 5.07355 -0.00140 -0.00512 -0.00051 -0.00513 5.06843 R95 5.36638 -0.00116 -0.01229 -0.00927 -0.02127 5.34512 R96 5.37023 -0.00029 0.00318 -0.00311 0.00022 5.37045 R97 6.68944 -0.00027 -0.00758 0.00629 -0.00123 6.68821 R98 7.56653 -0.00013 -0.00318 0.00495 0.00385 7.57038 R99 5.28426 -0.00118 0.00504 -0.01444 -0.00961 5.27465 R100 5.35593 -0.00014 0.00861 -0.00874 -0.00917 5.34676 R101 8.22447 -0.00006 -0.00203 0.00205 -0.00067 8.22380 R102 8.92315 0.00005 0.02298 0.00138 0.02445 8.94760 R103 9.43058 -0.00018 0.01006 -0.01603 -0.00597 9.42462 R104 5.01337 0.00002 0.00081 -0.00072 0.00046 5.01383 R105 5.21613 -0.00010 0.00171 0.00265 0.00562 5.22175 R106 7.97406 0.00002 0.00463 0.00176 0.00788 7.98194 R107 5.63290 -0.00033 0.00569 0.01627 0.02275 5.65565 R108 6.70409 -0.00041 -0.01025 0.00058 -0.00964 6.69445 R109 5.03032 -0.00084 0.00099 -0.00917 -0.00779 5.02253 R110 7.93846 0.00003 -0.00841 -0.00278 -0.01082 7.92764 R111 5.60213 0.00010 -0.01302 0.01499 0.00276 5.60490 R112 7.15301 -0.00003 0.00276 0.00072 0.00346 7.15647 R113 5.45030 0.00010 0.01233 -0.00037 0.01198 5.46228 R114 9.24332 0.00015 0.02454 -0.00008 0.02497 9.26829 R115 9.28695 0.00024 0.01411 -0.00314 0.00966 9.29660 R116 8.07376 0.00010 -0.00030 -0.00902 -0.01160 8.06216 R117 7.56445 0.00000 0.02070 0.00194 0.02064 7.58510 R118 5.26276 -0.00059 -0.00158 -0.00273 -0.00565 5.25711 R119 5.17449 0.00023 0.01982 0.00114 0.02101 5.19550 R120 5.07347 0.00030 -0.01735 0.00182 -0.01469 5.05878 R121 5.34215 -0.00015 0.04026 0.00224 0.05173 5.39388 R122 8.78276 0.00020 0.03205 0.00672 0.03789 8.82066 R123 5.51271 -0.00139 -0.03542 -0.00683 -0.04142 5.47129 R124 7.67945 -0.00025 -0.01259 -0.00874 -0.01958 7.65987 R125 5.25610 0.00051 0.02357 0.00808 0.03202 5.28812 R126 9.36932 0.00033 0.03264 0.00348 0.03567 9.40499 R127 5.42958 -0.00001 -0.01737 -0.00519 -0.02256 5.40701 R128 7.22489 -0.00029 -0.06361 -0.02204 -0.08528 7.13961 R129 5.10067 -0.00004 -0.00530 0.00133 -0.00435 5.09632 R130 8.65210 0.00025 0.01544 0.00787 0.02219 8.67429 R131 5.10524 -0.00004 -0.00785 0.00015 -0.00725 5.09800 R132 7.19230 -0.00014 -0.05656 -0.02095 -0.07645 7.11585 R133 8.69471 0.00026 0.01535 0.00716 0.02229 8.71700 R134 8.73837 0.00034 0.03362 0.01233 0.04629 8.78465 R135 8.90427 0.00007 0.02953 0.00387 0.03302 8.93728 R136 5.14888 0.00062 0.01452 0.00228 0.01734 5.16622 R137 5.39536 0.00011 0.00823 -0.00115 0.00790 5.40326 R138 5.37644 0.00021 0.01595 0.00121 0.01785 5.39429 R139 7.44494 0.00012 -0.03320 0.00481 -0.02767 7.41727 R140 5.27210 -0.00029 0.00421 -0.00340 0.00113 5.27322 R141 9.36289 0.00015 -0.00179 -0.00603 -0.00932 9.35357 R142 7.95330 0.00011 -0.00159 0.00775 0.00621 7.95951 R143 5.19999 -0.00006 0.01489 -0.00116 0.01409 5.21408 R144 5.28020 0.00030 -0.00353 0.00394 -0.00032 5.27989 R145 6.60868 -0.00014 0.00508 0.00283 0.00796 6.61664 R146 5.10579 0.00027 0.00625 0.00207 0.00817 5.11396 R147 7.96276 0.00024 0.02481 0.01854 0.04213 8.00489 R148 5.20413 0.00018 0.01803 0.00114 0.01980 5.22393 R149 5.23814 0.00028 0.01769 0.00826 0.02702 5.26516 R150 4.97422 0.00013 0.00461 0.00063 0.00467 4.97889 R151 7.87602 0.00024 0.01477 0.00920 0.02323 7.89924 R152 5.24772 -0.00003 0.00857 -0.00259 0.00564 5.25336 R153 7.45897 0.00026 -0.01646 0.01040 -0.00610 7.45286 R154 7.48137 0.00032 -0.00202 0.00944 0.00755 7.48892 R155 5.17550 0.00043 0.00627 0.00198 0.00757 5.18307 R156 7.98849 -0.00031 0.00101 -0.00194 -0.00139 7.98710 R157 4.97005 0.00018 0.00564 -0.00023 0.00496 4.97501 R158 6.63602 0.00004 -0.00644 0.00843 0.00151 6.63753 R159 5.30552 0.00029 -0.00343 0.00093 -0.00267 5.30285 R160 5.11201 0.00040 0.00645 0.00322 0.00968 5.12169 R161 9.30948 0.00044 0.03188 0.00903 0.03945 9.34893 R162 5.34815 -0.00008 0.00089 0.00129 0.00230 5.35045 R163 6.65356 -0.00032 0.02189 0.00955 0.03158 6.68514 R164 5.16442 0.00040 0.01247 0.00521 0.01724 5.18166 R165 8.16576 0.00021 0.03059 0.01075 0.04025 8.20601 R166 5.06159 -0.00101 0.00424 -0.00720 -0.00382 5.05777 R167 6.63796 0.00030 0.02834 0.00818 0.03651 6.67447 R168 4.98220 0.00113 0.00009 0.00329 0.00275 4.98494 R169 5.20166 0.00034 0.01267 0.00292 0.01540 5.21706 R170 5.32925 0.00045 0.00419 0.00068 0.00443 5.33368 A1 1.68149 0.00002 0.00916 0.00024 0.00933 1.69082 A2 2.06604 0.00002 -0.00331 0.00580 0.00246 2.06849 A3 1.75844 0.00006 -0.00265 0.00395 0.00132 1.75976 A4 1.89358 0.00004 -0.00077 0.00275 0.00208 1.89566 A5 1.54910 -0.00011 -0.00471 0.00197 -0.00263 1.54647 A6 0.88014 -0.00004 0.00836 -0.00195 0.00652 0.88666 A7 2.41619 0.00007 -0.00156 0.00586 0.00432 2.42051 A8 1.76134 0.00008 0.00103 0.00296 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0.00087 0.00318 0.00384 1.33707 D1794 1.57916 0.00001 0.00127 0.00009 0.00124 1.58040 D1795 -1.01312 0.00004 -0.00048 0.00283 0.00207 -1.01105 D1796 0.37423 0.00002 -0.00671 0.00159 -0.00473 0.36950 D1797 -0.16089 0.00008 -0.00211 0.00365 0.00183 -0.15906 D1798 0.49047 0.00010 -0.01011 0.00629 -0.00363 0.48684 D1799 1.78065 -0.00002 -0.00941 -0.00009 -0.00926 1.77139 D1800 2.02658 -0.00003 -0.00901 -0.00317 -0.01186 2.01471 D1801 -0.56570 -0.00001 -0.01077 -0.00044 -0.01103 -0.57673 D1802 -0.62272 0.00016 0.00361 0.00864 0.01198 -0.61075 D1803 -1.15785 0.00022 0.00821 0.01070 0.01854 -1.13930 D1804 -0.50648 0.00024 0.00020 0.01335 0.01307 -0.49341 D1805 0.78370 0.00012 0.00090 0.00697 0.00745 0.79115 D1806 1.02963 0.00011 0.00130 0.00388 0.00484 1.03447 D1807 -1.56265 0.00014 -0.00045 0.00662 0.00568 -1.55697 D1808 1.75436 -0.00013 0.00157 -0.00220 -0.00017 1.75419 D1809 1.21923 -0.00007 0.00617 -0.00014 0.00640 1.22563 D1810 1.87060 -0.00005 -0.00184 0.00250 0.00093 1.87153 D1811 -3.12240 -0.00016 -0.00114 -0.00388 -0.00470 -3.12710 D1812 -2.87648 -0.00018 -0.00074 -0.00696 -0.00730 -2.88378 D1813 0.81443 -0.00015 -0.00249 -0.00423 -0.00647 0.80796 D1814 1.56309 -0.00009 0.00278 -0.00031 0.00276 1.56585 D1815 1.02797 -0.00003 0.00738 0.00175 0.00933 1.03729 D1816 1.67933 -0.00001 -0.00063 0.00439 0.00386 1.68319 D1817 2.96951 -0.00013 0.00007 -0.00198 -0.00177 2.96775 D1818 -3.06775 -0.00014 0.00047 -0.00507 -0.00437 -3.07212 D1819 0.62316 -0.00012 -0.00128 -0.00234 -0.00354 0.61963 D1820 1.80398 0.00011 0.00009 0.00309 0.00285 1.80683 D1821 1.19944 -0.00004 -0.00474 0.00604 0.00107 1.20050 D1822 -0.40098 0.00104 0.07714 0.01260 0.08997 -0.31100 D1823 -0.02491 -0.00011 -0.00039 0.00256 0.00172 -0.02319 D1824 0.61587 0.00018 0.00864 0.00366 0.01291 0.62878 D1825 0.01133 0.00003 0.00382 0.00662 0.01113 0.02245 D1826 -1.58909 0.00111 0.08569 0.01318 0.10003 -1.48906 D1827 -1.21302 -0.00004 0.00816 0.00313 0.01178 -1.20125 D1828 -0.00194 0.00010 0.00238 0.00267 0.00502 0.00308 D1829 -0.60648 -0.00005 -0.00244 0.00562 0.00323 -0.60325 D1830 -2.20689 0.00103 0.07943 0.01219 0.09214 -2.11475 D1831 -1.83083 -0.00013 0.00191 0.00214 0.00389 -1.82695 D1832 1.90366 -0.00011 -0.03402 0.01629 -0.01705 1.88661 D1833 1.29912 -0.00025 -0.03884 0.01924 -0.01883 1.28029 D1834 -0.30129 0.00083 0.04304 0.02581 0.07007 -0.23122 D1835 0.07477 -0.00033 -0.03449 0.01576 -0.01818 0.05659 D1836 1.91869 0.00005 0.00973 0.00232 0.01223 1.93092 D1837 0.07436 0.00013 0.01305 0.00262 0.01582 0.09018 D1838 -0.43087 0.00022 0.02780 0.00280 0.03099 -0.39988 D1839 1.66975 0.00002 0.00712 -0.00018 0.00737 1.67713 D1840 1.90368 -0.00011 -0.00823 -0.00869 -0.01582 1.88786 D1841 0.47911 0.00013 0.02075 0.00201 0.02231 0.50142 D1842 -0.19228 0.00010 0.02329 0.00356 0.02760 -0.16468 D1843 -0.69751 0.00018 0.03804 0.00374 0.04277 -0.65474 D1844 1.40311 -0.00002 0.01737 0.00076 0.01916 1.42227 D1845 1.63703 -0.00015 0.00201 -0.00776 -0.00403 1.63300 D1846 0.21246 0.00010 0.03100 0.00295 0.03410 0.24656 D1847 -0.94178 0.00004 0.00721 -0.00231 0.00489 -0.93689 D1848 -1.44701 0.00012 0.02196 -0.00214 0.02007 -1.42695 D1849 0.65361 -0.00008 0.00129 -0.00511 -0.00355 0.65006 D1850 0.88754 -0.00021 -0.01407 -0.01363 -0.02674 0.86079 D1851 -0.53704 0.00004 0.01492 -0.00292 0.01139 -0.52565 D1852 1.81295 -0.00013 0.00227 -0.00091 0.00093 1.81389 D1853 1.30772 -0.00005 0.01702 -0.00073 0.01611 1.32383 D1854 -2.87484 -0.00025 -0.00365 -0.00370 -0.00751 -2.88235 D1855 -2.64091 -0.00038 -0.01901 -0.01222 -0.03070 -2.67162 D1856 2.21769 -0.00013 0.00998 -0.00151 0.00743 2.22513 D1857 0.46465 0.00008 -0.00234 0.00672 0.00443 0.46908 D1858 1.34623 0.00011 -0.00096 0.00450 0.00352 1.34975 D1859 0.01278 0.00005 -0.00294 0.00120 -0.00166 0.01112 D1860 2.15723 0.00036 0.00421 0.00495 0.00910 2.16633 D1861 -0.89292 -0.00002 -0.00147 0.00338 0.00207 -0.89085 D1862 -0.01135 0.00001 -0.00009 0.00117 0.00117 -0.01018 D1863 -1.34479 -0.00005 -0.00207 -0.00214 -0.00402 -1.34881 D1864 0.79966 0.00026 0.00508 0.00161 0.00674 0.80640 D1865 -0.00243 0.00004 -0.00486 0.00282 -0.00170 -0.00413 D1866 0.87915 0.00006 -0.00348 0.00061 -0.00260 0.87654 D1867 -0.45430 0.00001 -0.00545 -0.00270 -0.00779 -0.46209 D1868 1.69015 0.00032 0.00170 0.00105 0.00297 1.69312 D1869 -1.71540 -0.00024 -0.00820 0.00263 -0.00549 -1.72089 D1870 -0.83382 -0.00021 -0.00681 0.00041 -0.00639 -0.84022 D1871 -2.16727 -0.00027 -0.00879 -0.00289 -0.01158 -2.17885 D1872 -0.02282 0.00004 -0.00164 0.00086 -0.00082 -0.02364 D1873 0.93761 -0.00001 -0.01127 0.00200 -0.00896 0.92865 D1874 0.20469 -0.00023 -0.02868 -0.00284 -0.03198 0.17271 D1875 -0.06822 -0.00014 -0.01188 -0.00165 -0.01347 -0.08169 D1876 -1.79805 0.00021 -0.00131 0.00146 0.00073 -1.79732 D1877 1.43890 -0.00010 -0.02584 0.00050 -0.02540 1.41349 D1878 0.70598 -0.00032 -0.04325 -0.00434 -0.04842 0.65755 D1879 0.43307 -0.00023 -0.02646 -0.00315 -0.02991 0.40315 D1880 -1.29676 0.00012 -0.01588 -0.00005 -0.01572 -1.31248 D1881 0.45296 0.00003 -0.00952 0.01037 0.00118 0.45414 D1882 -0.27996 -0.00018 -0.02693 0.00553 -0.02184 -0.30180 D1883 -0.55287 -0.00009 -0.01014 0.00672 -0.00333 -0.55619 D1884 -2.28269 0.00026 0.00044 0.00982 0.01087 -2.27182 D1885 -0.92677 0.00028 0.00918 0.01422 0.02304 -0.90373 D1886 -1.65969 0.00007 -0.00822 0.00938 0.00002 -1.65967 D1887 -1.93260 0.00016 0.00857 0.01057 0.01853 -1.91407 D1888 2.62076 0.00051 0.01915 0.01368 0.03272 2.65348 D1889 -0.70524 0.00015 -0.00245 0.00770 0.00531 -0.69993 D1890 -1.43816 -0.00007 -0.01986 0.00286 -0.01771 -1.45587 D1891 -1.71107 0.00002 -0.00307 0.00405 0.00081 -1.71026 D1892 2.84229 0.00037 0.00751 0.00715 0.01500 2.85729 D1893 1.42459 -0.00020 -0.01210 0.00280 -0.00940 1.41519 D1894 0.02038 -0.00004 -0.00290 -0.00303 -0.00592 0.01446 D1895 0.54262 -0.00011 -0.01091 -0.00517 -0.01610 0.52652 D1896 -0.20954 -0.00009 -0.00008 -0.00399 -0.00411 -0.21365 D1897 0.94780 -0.00003 -0.00217 -0.00169 -0.00367 0.94413 D1898 -1.66378 0.00003 0.00488 0.00337 0.00805 -1.65572 D1899 -1.41035 0.00003 0.00361 0.00045 0.00400 -1.40636 D1900 -1.53813 0.00010 -0.00008 0.00145 0.00116 -1.53697 D1901 -1.01589 0.00002 -0.00809 -0.00068 -0.00902 -1.02492 D1902 -1.76806 0.00004 0.00274 0.00049 0.00298 -1.76508 D1903 -0.61072 0.00010 0.00065 0.00280 0.00341 -0.60731 D1904 3.06090 0.00016 0.00770 0.00786 0.01513 3.07603 D1905 -2.96887 0.00016 0.00643 0.00493 0.01108 -2.95779 D1906 -1.73401 -0.00008 -0.00105 0.00116 -0.00007 -1.73409 D1907 -1.21177 -0.00015 -0.00907 -0.00097 -0.01026 -1.22203 D1908 -1.96394 -0.00013 0.00177 0.00021 0.00174 -1.96219 D1909 -0.80660 -0.00007 -0.00032 0.00251 0.00218 -0.80442 D1910 2.86502 -0.00001 0.00673 0.00757 0.01390 2.87891 D1911 3.11844 -0.00001 0.00545 0.00464 0.00984 3.12828 D1912 -0.38745 0.00002 0.00357 -0.00773 -0.00430 -0.39175 D1913 0.13479 -0.00005 -0.00445 -0.00986 -0.01448 0.12031 D1914 -0.61737 -0.00003 0.00639 -0.00868 -0.00249 -0.61986 D1915 0.53997 0.00003 0.00430 -0.00638 -0.00205 0.53792 D1916 -2.07160 0.00009 0.01135 -0.00132 0.00967 -2.06193 D1917 -1.81818 0.00009 0.01007 -0.00425 0.00562 -1.81257 D1918 0.55596 -0.00007 -0.00413 -0.00823 -0.01209 0.54388 D1919 1.07820 -0.00014 -0.01215 -0.01036 -0.02227 1.05593 D1920 0.32604 -0.00012 -0.00131 -0.00918 -0.01027 0.31577 D1921 1.48338 -0.00006 -0.00340 -0.00688 -0.00984 1.47354 D1922 -1.12819 0.00000 0.00365 -0.00182 0.00189 -1.12631 D1923 -0.87477 0.00000 0.00238 -0.00474 -0.00217 -0.87694 D1924 -0.96609 0.00000 0.00145 0.00002 0.00120 -0.96489 D1925 0.14807 0.00014 0.01058 0.00738 0.01852 0.16659 D1926 -0.50901 0.00000 0.00877 0.00154 0.00907 -0.49994 D1927 -0.02258 0.00004 0.00231 0.00226 0.00444 -0.01813 D1928 1.38341 -0.00003 -0.00413 0.00025 -0.00394 1.37947 D1929 1.57608 0.00008 -0.00217 0.00611 0.00409 1.58017 D1930 -0.48748 -0.00010 -0.01299 -0.00193 -0.01452 -0.50199 D1931 0.62669 0.00004 -0.00386 0.00544 0.00279 0.62948 D1932 -0.03040 -0.00010 -0.00568 -0.00041 -0.00665 -0.03705 D1933 0.45604 -0.00006 -0.01213 0.00031 -0.01128 0.44476 D1934 1.86202 -0.00013 -0.01857 -0.00170 -0.01966 1.84236 D1935 2.05469 -0.00002 -0.01661 0.00416 -0.01163 2.04306 D1936 -1.48669 -0.00002 0.00179 0.00401 0.00523 -1.48146 D1937 -0.37253 0.00012 0.01092 0.01138 0.02254 -0.34999 D1938 -1.02961 -0.00002 0.00911 0.00553 0.01310 -1.01651 D1939 -0.54318 0.00003 0.00266 0.00625 0.00847 -0.53471 D1940 0.86281 -0.00005 -0.00379 0.00424 0.00009 0.86290 D1941 1.05547 0.00006 -0.00183 0.01010 0.00812 1.06360 D1942 0.62550 -0.00019 -0.00123 -0.00529 -0.00645 0.61905 D1943 1.73966 -0.00005 0.00789 0.00207 0.01086 1.75053 D1944 1.08258 -0.00019 0.00608 -0.00377 0.00142 1.08400 D1945 1.56902 -0.00014 -0.00037 -0.00305 -0.00321 1.56580 D1946 2.97500 -0.00022 -0.00682 -0.00506 -0.01159 2.96341 D1947 -3.11552 -0.00011 -0.00485 0.00080 -0.00356 -3.11908 D1948 0.77583 0.00002 0.00040 -0.00226 -0.00163 0.77420 D1949 1.88999 0.00016 0.00953 0.00511 0.01568 1.90567 D1950 1.23291 0.00002 0.00771 -0.00073 0.00624 1.23915 D1951 1.71935 0.00006 0.00126 -0.00001 0.00161 1.72095 D1952 3.12533 -0.00001 -0.00518 -0.00202 -0.00677 3.11856 D1953 -2.96519 0.00009 -0.00322 0.00384 0.00126 -2.96393 D1954 0.78516 -0.00024 -0.02187 -0.00116 -0.02354 0.76161 D1955 1.43287 -0.00008 -0.01602 -0.00172 -0.01811 1.41476 D1956 0.83458 -0.00014 -0.01073 -0.00083 -0.01172 0.82285 D1957 1.48229 0.00002 -0.00488 -0.00139 -0.00629 1.47600 D1958 -0.41981 -0.00019 -0.01376 -0.00061 -0.01474 -0.43455 D1959 0.22791 -0.00003 -0.00792 -0.00117 -0.00931 0.21860 D1960 -1.08592 -0.00016 -0.00455 0.00102 -0.00301 -1.08892 D1961 -0.43820 0.00001 0.00130 0.00045 0.00242 -0.43577 D1962 -0.75651 -0.00018 -0.01187 -0.00152 -0.01346 -0.76997 D1963 -0.10879 -0.00002 -0.00602 -0.00208 -0.00803 -0.11682 D1964 -1.52437 -0.00015 -0.00695 -0.00177 -0.00858 -1.53295 D1965 -0.87665 0.00001 -0.00111 -0.00234 -0.00315 -0.87981 D1966 -1.49958 -0.00004 -0.00533 0.00002 -0.00564 -1.50522 D1967 -1.82224 0.00001 0.00427 0.00184 0.00596 -1.81628 D1968 -0.93191 -0.00002 -0.00191 0.00128 -0.00090 -0.93281 D1969 0.25686 -0.00010 -0.00480 -0.00071 -0.00554 0.25132 D1970 0.91951 0.00011 -0.00588 -0.00008 -0.00586 0.91365 D1971 -0.25017 -0.00003 -0.00614 0.00039 -0.00652 -0.25670 D1972 -0.57283 0.00002 0.00346 0.00222 0.00508 -0.56775 D1973 0.31749 -0.00001 -0.00272 0.00166 -0.00178 0.31571 D1974 1.50627 -0.00009 -0.00561 -0.00033 -0.00642 1.49985 D1975 2.16892 0.00012 -0.00669 0.00029 -0.00674 2.16218 D1976 -1.29461 -0.00004 -0.00327 0.00054 -0.00307 -1.29768 D1977 -1.61727 0.00002 0.00633 0.00237 0.00853 -1.60874 D1978 -0.72694 -0.00001 0.00015 0.00181 0.00167 -0.72527 D1979 0.46184 -0.00010 -0.00274 -0.00018 -0.00297 0.45887 D1980 1.12448 0.00012 -0.00382 0.00044 -0.00329 1.12119 D1981 0.79540 -0.00005 0.00214 -0.00127 0.00059 0.79599 D1982 0.47274 0.00001 0.01173 0.00055 0.01219 0.48493 D1983 1.36306 -0.00002 0.00556 -0.00001 0.00533 1.36839 D1984 2.55184 -0.00011 0.00266 -0.00200 0.00069 2.55253 D1985 -3.06870 0.00011 0.00158 -0.00138 0.00037 -3.06833 D1986 0.29292 0.00000 -0.00411 0.00113 -0.00343 0.28950 D1987 -0.02973 0.00005 0.00548 0.00296 0.00817 -0.02156 D1988 0.86059 0.00002 -0.00069 0.00240 0.00131 0.86190 D1989 2.04937 -0.00007 -0.00359 0.00041 -0.00332 2.04604 D1990 2.71202 0.00015 -0.00467 0.00103 -0.00365 2.70837 D1991 -2.71852 0.00001 0.01552 -0.00054 0.01515 -2.70337 D1992 -1.46322 -0.00010 0.01012 -0.00437 0.00595 -1.45726 D1993 -3.06954 -0.00003 0.01594 0.00249 0.02052 -3.04902 D1994 1.78637 0.00007 0.01072 0.00597 0.01838 1.80475 D1995 -1.58442 -0.00004 0.01833 -0.00016 0.01873 -1.56569 D1996 0.74379 -0.00001 0.00640 0.00212 0.00847 0.75226 D1997 -3.13055 0.00003 -0.00803 -0.00106 -0.00932 -3.13987 D1998 2.41699 -0.00011 -0.01169 -0.00250 -0.01435 2.40265 D1999 1.55006 -0.00006 0.00637 0.00034 0.00642 1.55648 D2000 1.61264 -0.00012 -0.00258 -0.00292 -0.00566 1.60697 D2001 -0.01639 0.00000 0.00664 0.00229 0.00887 -0.00752 D2002 2.39246 0.00004 -0.00779 -0.00089 -0.00892 2.38354 D2003 1.65682 -0.00010 -0.01144 -0.00233 -0.01395 1.64287 D2004 0.78989 -0.00006 0.00661 0.00051 0.00681 0.79670 D2005 0.85246 -0.00011 -0.00233 -0.00275 -0.00527 0.84719 D2006 -2.39831 0.00004 0.01019 0.00115 0.01173 -2.38658 D2007 0.01054 0.00008 -0.00423 -0.00203 -0.00606 0.00448 D2008 -0.72510 -0.00006 -0.00789 -0.00347 -0.01109 -0.73619 D2009 -1.59203 -0.00001 0.01016 -0.00063 0.00967 -1.58236 D2010 -1.52946 -0.00007 0.00122 -0.00389 -0.00241 -1.53187 D2011 -1.63737 0.00004 0.01168 0.00109 0.01309 -1.62429 D2012 0.77147 0.00008 -0.00275 -0.00209 -0.00470 0.76677 D2013 0.03583 -0.00006 -0.00640 -0.00353 -0.00973 0.02610 D2014 -0.83110 -0.00001 0.01165 -0.00069 0.01103 -0.82006 D2015 -0.76853 -0.00007 0.00270 -0.00394 -0.00105 -0.76958 D2016 -0.80544 0.00008 0.00918 0.00326 0.01240 -0.79304 D2017 1.60340 0.00012 -0.00525 0.00008 -0.00538 1.59802 D2018 0.86776 -0.00002 -0.00890 -0.00136 -0.01041 0.85735 D2019 0.00083 0.00003 0.00915 0.00148 0.01035 0.01118 D2020 0.06341 -0.00003 0.00020 -0.00177 -0.00173 0.06167 D2021 -0.81413 0.00006 0.01676 0.00245 0.01930 -0.79482 D2022 1.59472 0.00010 0.00234 -0.00073 0.00151 1.59623 D2023 0.85908 -0.00004 -0.00132 -0.00217 -0.00352 0.85556 D2024 -0.00785 0.00001 0.01673 0.00067 0.01725 0.00940 D2025 0.05472 -0.00005 0.00779 -0.00259 0.00517 0.05989 D2026 -0.80348 -0.00004 -0.00324 0.00092 -0.00232 -0.80580 D2027 0.22729 0.00001 0.00046 0.00091 0.00144 0.22873 D2028 3.02380 -0.00003 -0.00311 -0.00008 -0.00333 3.02047 D2029 -2.42392 0.00003 0.00673 0.00261 0.00940 -2.41452 D2030 -1.49574 -0.00001 -0.00428 0.00156 -0.00284 -1.49858 D2031 -1.55681 0.00004 0.00429 0.00492 0.00911 -1.54771 D2032 0.89462 0.00001 0.00215 -0.00102 0.00121 0.89583 D2033 2.48408 -0.00008 -0.01169 -0.00359 -0.01607 2.46801 D2034 1.29894 -0.00009 -0.00987 -0.00364 -0.01345 1.28550 D2035 -0.00850 -0.00001 -0.00025 0.00038 0.00014 -0.00836 D2036 1.02226 0.00005 0.00345 0.00036 0.00390 1.02616 D2037 -2.46441 0.00000 -0.00012 -0.00062 -0.00087 -2.46528 D2038 -1.62895 0.00006 0.00972 0.00207 0.01186 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D2792 -1.15895 0.00009 -0.00755 -0.00001 -0.00758 -1.16654 D2793 3.10815 0.00008 -0.00675 -0.00173 -0.00843 3.09972 D2794 -0.40518 -0.00002 -0.00226 -0.00267 -0.00514 -0.41031 D2795 -1.33496 -0.00015 -0.00575 -0.00975 -0.01581 -1.35077 D2796 -2.04850 -0.00001 -0.00197 -0.00167 -0.00394 -2.05244 D2797 -0.46762 -0.00004 -0.00565 -0.00189 -0.00780 -0.47543 D2798 -2.48371 -0.00005 -0.00485 -0.00361 -0.00865 -2.49236 D2799 -1.61863 0.00001 -0.00527 -0.00104 -0.00665 -1.62528 D2800 -0.55939 0.00010 -0.00195 0.00136 -0.00057 -0.55996 D2801 -1.56892 0.00002 -0.00105 -0.00203 -0.00334 -1.57226 D2802 0.53909 -0.00009 -0.00761 -0.00532 -0.01287 0.52622 D2803 0.02748 -0.00004 -0.00657 -0.00289 -0.00956 0.01792 D2804 -1.30176 -0.00003 -0.01075 -0.00244 -0.01346 -1.31521 D2805 -0.24251 0.00005 -0.00742 -0.00004 -0.00737 -0.24989 D2806 -1.25205 -0.00003 -0.00652 -0.00342 -0.01015 -1.26219 D2807 0.85597 -0.00013 -0.01308 -0.00672 -0.01968 0.83629 D2808 0.34436 -0.00009 -0.01204 -0.00429 -0.01637 0.32799 D2809 -0.76273 0.00001 -0.00014 0.00063 0.00032 -0.76241 D2810 0.29651 0.00010 0.00318 0.00303 0.00640 0.30291 D2811 -0.71302 0.00001 0.00409 -0.00036 0.00363 -0.70939 D2812 1.39499 -0.00009 -0.00248 -0.00366 -0.00590 1.38909 D2813 0.88338 -0.00004 -0.00144 -0.00123 -0.00259 0.88079 D2814 0.41422 -0.00001 0.00361 0.00257 0.00624 0.42047 D2815 1.47347 0.00007 0.00694 0.00497 0.01232 1.48579 D2816 0.46393 -0.00001 0.00784 0.00158 0.00955 0.47349 D2817 2.57195 -0.00011 0.00128 -0.00172 0.00002 2.57197 D2818 2.06034 -0.00007 0.00232 0.00071 0.00333 2.06367 D2819 1.10297 0.00002 0.00525 0.00014 0.00541 1.10838 D2820 2.16222 0.00011 0.00857 0.00254 0.01149 2.17371 D2821 1.15268 0.00003 0.00947 -0.00084 0.00872 1.16140 D2822 -3.02249 -0.00008 0.00291 -0.00414 -0.00081 -3.02330 D2823 2.74909 -0.00003 0.00395 -0.00171 0.00250 2.75158 D2824 -0.14524 0.00002 -0.00976 -0.00210 -0.01211 -0.15735 D2825 0.80504 0.00005 -0.01366 -0.00342 -0.01752 0.78752 D2826 -0.99618 0.00001 -0.01351 -0.00378 -0.01705 -1.01323 D2827 -0.04590 0.00004 -0.01742 -0.00509 -0.02247 -0.06836 D2828 -0.84860 0.00009 -0.00362 -0.00057 -0.00420 -0.85280 D2829 0.10168 0.00012 -0.00753 -0.00188 -0.00961 0.09207 D2830 2.05913 0.00007 0.02382 -0.00029 0.02416 2.08329 D2831 3.00941 0.00009 0.01991 -0.00161 0.01874 3.02815 D2832 0.95376 0.00007 0.00221 0.00161 0.00415 0.95791 D2833 1.90405 0.00010 -0.00170 0.00030 -0.00127 1.90278 D2834 -0.17727 0.00007 0.00974 0.00104 0.01089 -0.16638 D2835 -1.38300 -0.00009 -0.00141 -0.00534 -0.00690 -1.38990 D2836 0.14745 0.00000 0.00488 0.00023 0.00499 0.15244 D2837 0.47821 0.00002 0.00700 0.00092 0.00787 0.48608 D2838 -1.72857 -0.00009 -0.00015 -0.00197 -0.00205 -1.73062 D2839 0.94123 -0.00006 0.00038 -0.00211 -0.00181 0.93942 D2840 0.49391 -0.00005 0.00775 -0.00239 0.00542 0.49933 D2841 -0.71181 -0.00021 -0.00340 -0.00877 -0.01237 -0.72418 D2842 0.81863 -0.00011 0.00288 -0.00320 -0.00048 0.81816 D2843 1.14940 -0.00010 0.00500 -0.00251 0.00240 1.15179 D2844 -1.05738 -0.00021 -0.00214 -0.00541 -0.00752 -1.06491 D2845 1.61242 -0.00018 -0.00161 -0.00554 -0.00728 1.60514 D2846 0.01692 0.00003 0.00226 0.00026 0.00255 0.01947 D2847 2.88902 -0.00008 -0.00250 -0.00346 -0.00588 2.88314 D2848 2.23995 0.00000 -0.00130 -0.00147 -0.00239 2.23756 D2849 1.03501 -0.00030 0.01948 -0.00087 0.01812 1.05313 D2850 1.17742 -0.00001 0.00110 -0.00013 0.00116 1.17858 D2851 -1.15200 0.00003 0.00402 -0.00052 0.00347 -1.14853 D2852 1.72010 -0.00008 -0.00074 -0.00423 -0.00496 1.71514 D2853 1.07102 0.00000 0.00046 -0.00224 -0.00146 1.06956 D2854 -0.13391 -0.00030 0.02124 -0.00164 0.01905 -0.11487 D2855 0.00850 0.00000 0.00287 -0.00090 0.00208 0.01058 D2856 -2.22519 0.00008 0.00452 0.00155 0.00592 -2.21927 D2857 0.64692 -0.00002 -0.00023 -0.00216 -0.00251 0.64440 D2858 -0.00216 0.00005 0.00096 -0.00017 0.00099 -0.00117 D2859 -1.20710 -0.00024 0.02174 0.00042 0.02149 -1.18560 D2860 -1.06469 0.00005 0.00337 0.00117 0.00453 -1.06015 D2861 -2.88091 0.00008 0.00349 0.00402 0.00743 -2.87348 D2862 -0.00881 -0.00003 -0.00127 0.00031 -0.00100 -0.00981 D2863 -0.65789 0.00005 -0.00007 0.00230 0.00250 -0.65539 D2864 -1.86282 -0.00025 0.02071 0.00290 0.02301 -1.83982 D2865 -1.72041 0.00005 0.00234 0.00364 0.00605 -1.71437 D2866 -0.74812 0.00002 -0.01409 -0.01586 -0.03000 -0.77811 D2867 2.12398 -0.00008 -0.01884 -0.01958 -0.03843 2.08556 D2868 1.47491 0.00000 -0.01764 -0.01759 -0.03493 1.43998 D2869 0.26997 -0.00030 0.00313 -0.01699 -0.01442 0.25555 D2870 0.41238 -0.00001 -0.01524 -0.01625 -0.03138 0.38100 D2871 1.79221 0.00004 -0.00207 0.00019 -0.00167 1.79054 D2872 0.24959 -0.00023 -0.01837 -0.00689 -0.02514 0.22445 D2873 -0.36843 -0.00018 -0.02353 -0.01084 -0.03421 -0.40264 D2874 1.46883 -0.00003 0.00005 0.00046 0.00069 1.46952 D2875 0.85080 0.00002 -0.00511 -0.00349 -0.00838 0.84242 D2876 -0.12564 -0.00009 -0.00616 -0.00225 -0.00841 -0.13405 D2877 -0.74367 -0.00004 -0.01132 -0.00620 -0.01748 -0.76114 D2878 -0.44988 -0.00014 -0.00834 -0.00326 -0.01160 -0.46148 D2879 -1.06790 -0.00008 -0.01350 -0.00721 -0.02067 -1.08857 D2880 -0.91101 -0.00005 -0.00057 0.00071 -0.00016 -0.91116 D2881 -1.52903 0.00000 -0.00574 -0.00324 -0.00923 -1.53826 D2882 1.80455 -0.00007 -0.00179 -0.00206 -0.00398 1.80057 D2883 1.18653 -0.00002 -0.00695 -0.00601 -0.01305 1.17348 D2884 -1.46659 -0.00012 0.00170 -0.00334 -0.00191 -1.46851 D2885 0.03326 -0.00002 -0.00345 -0.00337 -0.00711 0.02615 D2886 0.82188 -0.00006 -0.00353 -0.00398 -0.00785 0.81404 D2887 1.64431 -0.00005 -0.00590 -0.00164 -0.00756 1.63675 D2888 0.81189 -0.00008 -0.00001 -0.00415 -0.00464 0.80726 D2889 2.41439 -0.00016 -0.00877 -0.00235 -0.01114 2.40325 D2890 -0.74830 -0.00006 -0.00823 -0.00446 -0.01260 -0.76090 D2891 0.04032 -0.00009 -0.00831 -0.00507 -0.01334 0.02698 D2892 0.86275 -0.00009 -0.01068 -0.00273 -0.01305 0.84970 D2893 0.03033 -0.00011 -0.00479 -0.00524 -0.01013 0.02020 D2894 1.63282 -0.00020 -0.01355 -0.00344 -0.01663 1.61619 D2895 -1.64476 0.00008 0.01056 0.00184 0.01221 -1.63255 D2896 -0.85614 0.00005 0.01048 0.00122 0.01147 -0.84467 D2897 -0.03371 0.00005 0.00811 0.00356 0.01176 -0.02195 D2898 -0.86613 0.00003 0.01400 0.00105 0.01468 -0.85145 D2899 0.73636 -0.00006 0.00524 0.00285 0.00818 0.74454 D2900 -0.81947 0.00007 0.00388 0.00110 0.00487 -0.81460 D2901 -0.03085 0.00003 0.00380 0.00048 0.00413 -0.02672 D2902 0.79158 0.00003 0.00143 0.00282 0.00442 0.79600 D2903 -0.04084 0.00001 0.00732 0.00031 0.00734 -0.03350 D2904 1.56166 -0.00007 -0.00144 0.00211 0.00084 1.56249 D2905 -2.41171 0.00004 0.00940 0.00296 0.01232 -2.39939 D2906 -1.62309 0.00001 0.00932 0.00235 0.01158 -1.61150 D2907 -0.80066 0.00001 0.00695 0.00469 0.01187 -0.78879 D2908 -1.63308 -0.00001 0.01284 0.00218 0.01479 -1.61829 D2909 -0.03058 -0.00010 0.00408 0.00398 0.00829 -0.02230 D2910 -0.21578 -0.00001 0.01104 0.00057 0.01119 -0.20460 D2911 -1.45176 -0.00013 0.00143 -0.00202 -0.00091 -1.45267 D2912 0.89213 -0.00007 0.00575 0.00067 0.00650 0.89863 D2913 0.44691 -0.00005 0.00537 -0.00071 0.00551 0.45242 D2914 0.11821 -0.00002 0.00699 0.00138 0.00829 0.12650 D2915 -1.77489 -0.00017 0.00120 -0.00050 0.00064 -1.77425 D2916 0.42255 0.00010 0.01170 0.00105 0.01216 0.43471 D2917 -0.81343 -0.00002 0.00210 -0.00155 0.00007 -0.81336 D2918 1.53046 0.00004 0.00641 0.00115 0.00748 1.53794 D2919 1.08525 0.00007 0.00603 -0.00023 0.00648 1.09173 D2920 0.75654 0.00010 0.00766 0.00185 0.00927 0.76581 D2921 -1.13656 -0.00006 0.00186 -0.00002 0.00162 -1.13494 D2922 1.54815 0.00000 0.00691 0.00186 0.00860 1.55675 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.190520 0.001800 NO RMS Displacement 0.007803 0.001200 NO Predicted change in Energy=-1.342619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.280997 2.889405 -3.042189 2 34 0 -1.502756 3.039136 -3.677966 3 48 0 -1.573641 4.922066 -1.607476 4 48 0 -1.318790 0.512154 -2.578510 5 34 0 -4.429858 5.212853 -1.701454 6 34 0 -5.390663 0.460550 -2.691442 7 48 0 -4.246908 4.101433 0.746192 8 48 0 -4.830277 -0.078562 0.055763 9 34 0 -1.464183 4.680947 1.148830 10 34 0 -2.002812 -0.026780 0.058486 11 48 0 -1.316597 2.020973 1.872141 12 34 0 -5.439218 1.975814 1.879512 13 48 0 -4.181571 1.094269 4.129773 14 34 0 -5.350473 -2.697595 0.894253 15 34 0 -1.493822 1.684770 4.555125 16 48 0 -1.276040 -2.625607 0.916461 17 48 0 -1.449652 -1.034199 4.941989 18 34 0 -1.401715 -3.374617 3.518951 19 34 0 -4.252804 -1.202910 5.502372 20 48 0 -4.152652 -2.748193 3.338970 21 48 0 -4.088202 -4.157105 -0.984897 22 34 0 -1.351899 -4.780591 -0.778034 23 48 0 -1.451002 -3.875130 -3.388574 24 34 0 -4.302249 -4.215907 -3.677963 25 48 0 -4.139684 -1.554408 -3.967145 26 34 0 -1.387457 -1.368820 -4.592676 27 48 0 1.458059 3.257706 -3.398210 28 34 0 4.272666 3.244138 -3.791034 29 48 0 4.131012 4.671543 -1.559008 30 48 0 4.453449 0.657917 -2.834881 31 34 0 1.285565 5.559213 -1.828422 32 34 0 1.502384 0.557132 -2.555382 33 48 0 1.438898 4.596871 0.742426 34 48 0 2.038549 0.025697 0.012963 35 34 0 4.303374 4.837780 1.087991 36 34 0 4.898999 0.068589 -0.040376 37 48 0 4.536456 2.212950 1.815902 38 34 0 1.512933 1.997496 1.776132 39 48 0 1.761354 1.263854 4.424358 40 34 0 1.546765 -2.490024 0.853865 41 34 0 4.515681 1.712633 4.561075 42 48 0 4.578699 -2.634923 0.817994 43 48 0 4.489663 -0.921063 4.629554 44 34 0 4.548844 -3.305723 3.515641 45 34 0 1.431204 -1.139761 5.623150 46 48 0 1.774838 -2.887134 3.580056 47 48 0 1.638915 -4.468622 -1.105623 48 34 0 4.446586 -4.769801 -0.898858 49 48 0 4.275691 -3.580284 -3.290357 50 34 0 1.433222 -4.331697 -3.836484 51 48 0 1.544472 -1.629253 -4.389799 52 34 0 4.334217 -1.372499 -4.732878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055516 0.0049603 0.0049458 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9051.3699605654 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31699 LenP2D= 65844. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94066614 A.U. after 11 cycles Convg = 0.5218D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31699 LenP2D= 65844. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000389535 0.001256861 0.002458899 2 34 0.000143247 0.000773405 -0.000695303 3 48 -0.001508925 -0.001756014 0.000645816 4 48 0.001032850 -0.000877602 0.001738294 5 34 0.000276372 0.000290570 0.000876039 6 34 0.000804032 -0.000094950 -0.000490569 7 48 -0.001156566 -0.000933850 0.001687957 8 48 -0.000458506 -0.001717760 0.000223890 9 34 0.000466138 0.002142518 -0.003255906 10 34 0.000041200 0.001330535 -0.000137749 11 48 -0.002427403 -0.001014129 0.001487738 12 34 0.001194055 0.000998959 -0.000269381 13 48 0.000094203 -0.002303311 -0.001154642 14 34 0.000454314 0.002415388 -0.000507040 15 34 0.001233647 -0.002087009 0.001507675 16 48 0.001570992 -0.002872815 0.001546211 17 48 0.002785468 0.004452540 0.003618633 18 34 -0.002730405 0.000053403 0.000155015 19 34 0.001570127 0.000991081 -0.002696239 20 48 -0.003092814 -0.001281269 0.000527095 21 48 -0.000617886 -0.001022002 -0.001073217 22 34 0.000176016 0.000933993 -0.000815354 23 48 -0.003419116 -0.000714355 0.001259552 24 34 0.001098856 0.000748084 0.002715665 25 48 0.000433009 0.000441157 -0.000462325 26 34 0.000428924 -0.000411819 -0.001663367 27 48 0.001842376 0.000503416 -0.000028432 28 34 -0.000161300 0.000018123 -0.000655215 29 48 0.000547841 0.000850298 -0.000040015 30 48 -0.001110474 -0.000094472 0.000272885 31 34 -0.002768439 0.000833538 -0.002382517 32 34 -0.001779583 -0.001757182 -0.001830122 33 48 0.001865745 -0.000917341 0.003551901 34 48 0.000339743 0.000537811 0.003000928 35 34 -0.000711005 -0.001976491 -0.002055136 36 34 -0.000244071 -0.000476672 0.000677499 37 48 0.000612288 0.000992100 0.000449146 38 34 -0.000260836 0.000675044 -0.001437915 39 48 0.001466707 0.000528543 -0.003072920 40 34 0.000331799 -0.000531262 -0.000017580 41 34 -0.000499251 -0.000918259 0.001415649 42 48 0.000051595 0.000717746 0.000868351 43 48 0.000384710 0.000181206 -0.000698315 44 34 -0.000135441 -0.000264618 0.000916587 45 34 0.000280962 -0.000018266 -0.000356378 46 48 -0.000432374 0.001552107 -0.003241732 47 48 -0.001908635 0.000696630 -0.000011377 48 34 -0.000961713 -0.002276734 -0.000004662 49 48 0.001075551 0.003722882 -0.000565708 50 34 0.000474632 -0.000521144 -0.002841835 51 48 0.001812037 0.000340072 0.000370757 52 34 0.001105772 -0.002138682 0.000488770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452540 RMS 0.001474201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001428346 RMS 0.000127382 Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 47 48 DE= -2.92D-03 DEPred=-1.34D-03 R= 2.18D+00 SS= 1.41D+00 RLast= 8.59D-01 DXNew= 5.0454D+00 2.5771D+00 Trust test= 2.18D+00 RLast= 8.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00255 0.00632 0.00748 0.00993 0.01175 Eigenvalues --- 0.01198 0.01257 0.01301 0.01358 0.01408 Eigenvalues --- 0.01465 0.01559 0.01579 0.01692 0.01769 Eigenvalues --- 0.01791 0.01879 0.02003 0.02023 0.02053 Eigenvalues --- 0.02086 0.02113 0.02167 0.02224 0.02254 Eigenvalues --- 0.02307 0.02340 0.02397 0.02421 0.02533 Eigenvalues --- 0.02575 0.02628 0.02688 0.02711 0.02802 Eigenvalues --- 0.02928 0.02967 0.03024 0.03138 0.03233 Eigenvalues --- 0.03267 0.03297 0.03396 0.03499 0.03543 Eigenvalues --- 0.03625 0.03693 0.03721 0.03804 0.03846 Eigenvalues --- 0.03871 0.03896 0.03978 0.04053 0.04378 Eigenvalues --- 0.04415 0.04614 0.04650 0.04706 0.04772 Eigenvalues --- 0.04863 0.05063 0.05093 0.05196 0.05359 Eigenvalues --- 0.05422 0.05594 0.05733 0.05926 0.05973 Eigenvalues --- 0.06262 0.06285 0.06407 0.06727 0.06818 Eigenvalues --- 0.06975 0.07712 0.08012 0.08961 0.09963 Eigenvalues --- 0.11352 0.12037 0.12243 0.12653 0.13163 Eigenvalues --- 0.13770 0.13860 0.13952 0.14262 0.14575 Eigenvalues --- 0.14919 0.15162 0.15296 0.15863 0.16194 Eigenvalues --- 0.16635 0.16987 0.17254 0.17530 0.17742 Eigenvalues --- 0.18222 0.18327 0.18749 0.19173 0.19224 Eigenvalues --- 0.19703 0.19784 0.20214 0.20522 0.20724 Eigenvalues --- 0.20766 0.21369 0.21839 0.21929 0.22140 Eigenvalues --- 0.22329 0.22364 0.22927 0.23222 0.23430 Eigenvalues --- 0.23960 0.24182 0.24351 0.24648 0.24924 Eigenvalues --- 0.25231 0.25718 0.25785 0.26254 0.26730 Eigenvalues --- 0.26960 0.27035 0.27454 0.27710 0.28021 Eigenvalues --- 0.28618 0.28905 0.29060 0.29077 0.29370 Eigenvalues --- 0.29916 0.30004 0.30271 0.31030 0.31524 Eigenvalues --- 0.31617 0.31887 0.34342 0.35113 0.49127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.05698818D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.04509 -3.56936 -0.20122 2.18979 -0.46430 Iteration 1 RMS(Cart)= 0.00459000 RMS(Int)= 0.00129696 Iteration 2 RMS(Cart)= 0.00007160 RMS(Int)= 0.00128673 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.39326 -0.00072 -0.00735 -0.01366 -0.01964 5.37362 R2 6.94841 -0.00071 -0.06638 -0.00131 -0.06762 6.88079 R3 7.23076 -0.00068 -0.03724 -0.00608 -0.04142 7.18934 R4 5.07705 -0.00012 0.00269 -0.00116 -0.00065 5.07640 R5 5.08955 -0.00017 -0.00167 0.00597 0.00401 5.09356 R6 7.51674 -0.00046 -0.04967 -0.00377 -0.05363 7.46312 R7 8.17355 -0.00024 -0.01939 -0.00196 -0.02215 8.15140 R8 8.58172 -0.00026 -0.01233 -0.01879 -0.03185 8.54988 R9 5.29035 -0.00033 -0.01088 -0.00606 -0.01721 5.27314 R10 5.21930 -0.00035 -0.01411 -0.00364 -0.01881 5.20049 R11 5.63521 -0.00022 -0.05622 0.02057 -0.03539 5.59982 R12 8.54674 -0.00036 -0.02278 -0.00853 -0.03202 8.51472 R13 6.90708 -0.00028 -0.02785 0.01549 -0.01356 6.89352 R14 5.23265 0.00080 0.01151 0.00674 0.01811 5.25076 R15 8.57489 0.00002 -0.01449 0.00498 -0.01011 8.56478 R16 7.35976 -0.00052 -0.00541 -0.00133 -0.00549 7.35426 R17 5.55137 -0.00078 -0.01159 -0.02266 -0.03711 5.51425 R18 7.24610 -0.00005 0.02898 -0.00249 0.02627 7.27238 R19 8.37020 0.00001 -0.00510 0.00636 0.00107 8.37127 R20 5.24789 0.00042 -0.00457 0.00439 0.00017 5.24806 R21 8.88068 -0.00003 -0.01830 -0.00979 -0.02797 8.85270 R22 8.87612 0.00000 -0.02133 -0.00526 -0.02563 8.85049 R23 8.43460 0.00032 -0.00211 0.02040 0.01989 8.45450 R24 7.11010 -0.00050 0.02006 0.00203 0.01930 7.12940 R25 5.20949 -0.00003 0.00096 0.00510 0.00648 5.21598 R26 7.54019 -0.00026 -0.02460 0.00148 -0.02486 7.51532 R27 5.33210 -0.00058 -0.00822 -0.01342 -0.02265 5.30945 R28 8.06718 -0.00005 0.00238 0.01183 0.01469 8.08188 R29 7.57416 -0.00035 -0.00078 -0.00221 -0.00091 7.57325 R30 5.09164 -0.00042 -0.00729 -0.00686 -0.01542 5.07622 R31 5.39543 -0.00025 -0.00732 0.00100 -0.00664 5.38879 R32 5.08909 0.00025 0.00040 -0.00207 -0.00097 5.08813 R33 8.08162 -0.00012 -0.02922 -0.00230 -0.03306 8.04855 R34 5.42503 -0.00105 -0.02440 -0.01288 -0.03800 5.38703 R35 7.11672 -0.00040 0.00578 0.01013 0.01683 7.13355 R36 5.07921 0.00038 -0.00200 0.00896 0.00769 5.08690 R37 8.55525 -0.00014 -0.01131 -0.01312 -0.02466 8.53059 R38 5.34403 -0.00007 0.00298 -0.01124 -0.00844 5.33559 R39 8.46235 -0.00008 -0.00619 0.00101 -0.00620 8.45615 R40 5.31726 0.00067 0.00545 0.00583 0.01023 5.32749 R41 8.10468 0.00008 -0.01293 0.00206 -0.01146 8.09322 R42 5.28887 0.00104 0.01067 0.01317 0.02350 5.31237 R43 8.42166 0.00002 -0.00049 0.00871 0.01001 8.43167 R44 8.09843 0.00004 -0.00471 0.00931 0.00440 8.10283 R45 8.07693 0.00015 -0.01659 -0.00053 -0.01661 8.06032 R46 8.20211 -0.00021 -0.03116 -0.00570 -0.03736 8.16476 R47 5.21661 -0.00059 -0.00628 0.00403 -0.00204 5.21457 R48 5.32941 -0.00007 -0.01161 -0.00052 -0.01216 5.31725 R49 5.35104 -0.00032 -0.01782 -0.00232 -0.01965 5.33139 R50 7.11194 0.00029 0.01938 -0.01168 0.00600 7.11794 R51 5.12072 -0.00017 -0.00220 0.00225 -0.00103 5.11969 R52 8.96489 0.00001 -0.02372 -0.01136 -0.03470 8.93019 R53 8.18837 0.00060 0.02590 0.02602 0.05323 8.24160 R54 7.44088 0.00015 0.00836 0.00853 0.01476 7.45564 R55 8.17067 -0.00003 -0.00274 -0.00159 -0.00248 8.16819 R56 5.35030 -0.00038 -0.00786 -0.00924 -0.01744 5.33286 R57 7.69024 -0.00006 -0.00500 -0.01314 -0.01748 7.67276 R58 5.14841 -0.00052 -0.00769 -0.00743 -0.01546 5.13295 R59 5.26200 0.00077 0.01794 -0.00317 0.01393 5.27593 R60 6.72208 0.00097 0.06216 0.01312 0.07377 6.79584 R61 5.05873 0.00070 0.00797 0.01211 0.02375 5.08248 R62 7.41358 0.00078 0.01472 0.03713 0.05277 7.46635 R63 5.14546 -0.00070 -0.00990 -0.00436 -0.01184 5.13362 R64 5.08989 0.00052 0.00345 0.00219 0.00600 5.09589 R65 5.19053 0.00107 0.01413 0.01492 0.02705 5.21758 R66 8.18659 0.00073 0.02244 0.02776 0.05137 8.23797 R67 5.12313 -0.00015 -0.00816 0.00198 -0.00811 5.11502 R68 7.11061 0.00029 0.01329 -0.01132 -0.00012 7.11049 R69 7.03753 -0.00015 0.02338 0.00487 0.02924 7.06677 R70 5.18248 0.00015 0.00196 0.00683 0.00922 5.19170 R71 8.47753 0.00036 0.00407 0.02319 0.02807 8.50560 R72 8.20068 -0.00003 -0.00341 -0.00162 -0.00544 8.19524 R73 5.34179 -0.00003 0.00068 -0.01022 -0.00900 5.33278 R74 7.66935 0.00001 -0.01309 -0.01516 -0.02821 7.64115 R75 7.55477 0.00000 0.00195 -0.00618 -0.00338 7.55139 R76 5.17692 0.00128 0.01810 0.01527 0.02993 5.20684 R77 6.76449 0.00100 0.04621 0.00691 0.04945 6.81394 R78 7.52565 -0.00020 -0.00620 -0.00654 -0.01393 7.51173 R79 5.59769 -0.00055 -0.01080 -0.01356 -0.02416 5.57353 R80 7.48426 -0.00018 -0.02370 -0.01447 -0.03845 7.44581 R81 5.34243 0.00054 0.00375 -0.00708 -0.00382 5.33862 R82 5.02761 0.00143 0.02225 0.01099 0.03710 5.06471 R83 8.59462 -0.00010 -0.01448 -0.02346 -0.03845 8.55617 R84 5.31779 -0.00030 0.00056 -0.00811 -0.00640 5.31139 R85 6.76406 -0.00002 0.01947 0.03065 0.04850 6.81256 R86 5.10642 -0.00082 -0.01384 -0.00041 -0.01093 5.09548 R87 7.48066 -0.00025 -0.03650 0.01680 -0.01864 7.46202 R88 5.22488 0.00047 -0.00004 0.01021 0.00859 5.23347 R89 6.80026 -0.00024 0.02300 0.02980 0.05116 6.85142 R90 5.25585 0.00022 -0.00371 0.00689 0.00270 5.25855 R91 7.34607 -0.00007 0.00997 -0.00365 0.00664 7.35271 R92 5.58280 -0.00083 -0.01778 -0.02244 -0.04115 5.54165 R93 7.32358 -0.00015 0.01277 0.00119 0.01161 7.33519 R94 5.06843 -0.00014 -0.00505 0.00329 0.00021 5.06863 R95 5.34512 -0.00062 -0.00853 -0.00972 -0.02028 5.32483 R96 5.37045 -0.00026 -0.00617 -0.00252 -0.00891 5.36154 R97 6.68821 -0.00018 0.00152 0.01459 0.01587 6.70408 R98 7.57038 -0.00008 0.01361 0.00297 0.01206 7.58243 R99 5.27465 -0.00116 -0.02484 -0.00478 -0.02879 5.24586 R100 5.34676 -0.00039 -0.03309 -0.00721 -0.01766 5.32910 R101 8.22380 -0.00007 0.00543 0.00791 0.01452 8.23832 R102 8.94760 -0.00002 -0.00991 0.00228 -0.00791 8.93969 R103 9.42462 -0.00024 -0.02694 -0.01390 -0.04055 9.38407 R104 5.01383 -0.00001 0.00046 0.00052 -0.00006 5.01377 R105 5.22175 -0.00014 0.00102 0.00289 0.00098 5.22273 R106 7.98194 -0.00004 0.00114 0.00578 0.00289 7.98483 R107 5.65565 -0.00018 0.00141 0.02982 0.03003 5.68568 R108 6.69445 -0.00032 -0.00430 0.01221 0.00730 6.70175 R109 5.02253 -0.00077 -0.01055 -0.00539 -0.01683 5.00570 R110 7.92764 0.00000 0.00593 0.00159 0.00685 7.93449 R111 5.60490 0.00024 0.01308 0.02804 0.03977 5.64467 R112 7.15647 -0.00002 -0.00586 0.00376 -0.00202 7.15445 R113 5.46228 0.00003 -0.00369 -0.00502 -0.00871 5.45357 R114 9.26829 0.00014 -0.00857 0.00549 -0.00508 9.26321 R115 9.29660 0.00020 -0.00995 0.00249 -0.00491 9.29169 R116 8.06216 0.00001 -0.01732 -0.00422 -0.01576 8.04640 R117 7.58510 -0.00010 -0.01813 0.00831 -0.00468 7.58042 R118 5.25711 -0.00071 -0.00847 -0.00308 -0.00807 5.24904 R119 5.19550 0.00004 -0.00526 0.00319 -0.00204 5.19346 R120 5.05878 0.00077 0.01390 0.00378 0.01657 5.07536 R121 5.39388 -0.00050 -0.00490 0.00524 -0.02313 5.37075 R122 8.82066 0.00010 -0.00821 0.01237 0.00604 8.82669 R123 5.47129 -0.00093 0.00483 -0.00161 0.00168 5.47297 R124 7.65987 -0.00007 -0.00596 -0.00152 -0.01068 7.64919 R125 5.28812 0.00034 -0.00085 0.01047 0.00926 5.29738 R126 9.40499 0.00027 -0.01170 0.00857 -0.00264 9.40235 R127 5.40701 0.00029 0.00346 -0.01022 -0.00663 5.40038 R128 7.13961 0.00003 0.00295 -0.01639 -0.01348 7.12613 R129 5.09632 0.00004 0.00247 0.00270 0.00611 5.10243 R130 8.67429 0.00028 0.00791 0.01240 0.02252 8.69681 R131 5.09800 -0.00011 0.00397 -0.00057 0.00232 5.10031 R132 7.11585 0.00014 0.00323 -0.01476 -0.01369 7.10216 R133 8.71700 0.00027 0.00711 0.01448 0.02185 8.73885 R134 8.78465 0.00023 0.00132 0.01703 0.01764 8.80229 R135 8.93728 -0.00008 -0.01304 0.00811 -0.00387 8.93342 R136 5.16622 0.00062 0.00304 0.01177 0.01362 5.17984 R137 5.40326 0.00021 -0.00239 0.00140 -0.00219 5.40106 R138 5.39429 0.00020 -0.00473 0.00944 0.00354 5.39783 R139 7.41727 0.00032 0.03465 0.00820 0.04190 7.45917 R140 5.27322 -0.00035 -0.00686 -0.00166 -0.00935 5.26387 R141 9.35357 0.00021 -0.00700 -0.00096 -0.00582 9.34774 R142 7.95951 0.00007 0.01389 0.01217 0.02564 7.98515 R143 5.21408 0.00006 -0.00364 0.00561 0.00136 5.21545 R144 5.27989 0.00058 0.00976 0.00555 0.01661 5.29650 R145 6.61664 -0.00004 -0.00829 0.00925 0.00059 6.61723 R146 5.11396 0.00024 -0.00344 0.00508 0.00217 5.11613 R147 8.00489 0.00019 0.01308 0.02270 0.03730 8.04219 R148 5.22393 0.00030 -0.00079 0.01380 0.01227 5.23620 R149 5.26516 0.00030 0.00224 0.01064 0.01131 5.27647 R150 4.97889 0.00019 -0.00487 0.00300 -0.00112 4.97777 R151 7.89924 0.00016 0.00859 0.01260 0.02231 7.92156 R152 5.25336 -0.00004 -0.00407 0.00156 -0.00176 5.25160 R153 7.45286 0.00040 0.03271 0.01406 0.04729 7.50016 R154 7.48892 0.00035 0.01831 0.01319 0.03188 7.52080 R155 5.18307 0.00046 -0.00249 0.00480 0.00371 5.18678 R156 7.98710 -0.00039 -0.01181 0.00455 -0.00651 7.98059 R157 4.97501 0.00017 -0.00306 0.00304 0.00049 4.97550 R158 6.63753 0.00007 0.01066 0.01183 0.02341 6.66094 R159 5.30285 0.00055 0.00355 0.00555 0.00967 5.31253 R160 5.12169 0.00044 -0.00043 0.00549 0.00513 5.12682 R161 9.34893 0.00044 -0.00284 0.01519 0.01509 9.36402 R162 5.35045 0.00002 -0.00416 0.00320 -0.00093 5.34952 R163 6.68514 -0.00053 -0.00977 0.00976 -0.00028 6.68486 R164 5.18166 0.00020 -0.00140 0.00694 0.00760 5.18926 R165 8.20601 0.00007 -0.00453 0.01453 0.01142 8.21743 R166 5.05777 -0.00115 -0.02556 -0.00426 -0.02839 5.02938 R167 6.67447 0.00015 -0.00743 0.01085 0.00257 6.67703 R168 4.98494 0.00107 0.01653 0.00571 0.02325 5.00819 R169 5.21706 -0.00003 -0.00320 0.00207 0.00003 5.21709 R170 5.33368 0.00030 0.00226 0.00076 0.00416 5.33784 A1 1.69082 -0.00006 -0.00736 0.00795 0.00047 1.69129 A2 2.06849 0.00011 0.01158 0.00557 0.01673 2.08523 A3 1.75976 0.00008 0.00968 0.00265 0.01225 1.77200 A4 1.89566 0.00011 0.00660 0.00237 0.00849 1.90416 A5 1.54647 0.00000 0.00715 0.00135 0.00781 1.55428 A6 0.88666 -0.00011 -0.01123 0.00830 -0.00351 0.88316 A7 2.42051 0.00014 0.01243 0.00441 0.01638 2.43689 A8 1.76539 0.00012 0.00609 0.00215 0.00791 1.77330 A9 2.21119 0.00006 0.01198 0.00147 0.01305 2.22424 A10 2.11731 -0.00002 -0.00154 0.00582 0.00440 2.12171 A11 1.31077 0.00009 0.01064 0.00582 0.01644 1.32721 A12 1.63811 0.00007 0.00718 0.00137 0.00846 1.64657 A13 2.33517 -0.00001 0.00456 -0.00855 -0.00393 2.33124 A14 1.80180 0.00003 0.00836 -0.00221 0.00638 1.80818 A15 2.82282 0.00002 0.00608 -0.00085 0.00547 2.82828 A16 1.72570 -0.00001 -0.00243 -0.00110 -0.00383 1.72188 A17 2.08505 0.00003 0.00023 0.00114 0.00128 2.08633 A18 1.94913 -0.00018 -0.00086 -0.00588 -0.00664 1.94249 A19 1.55828 -0.00004 0.00135 -0.00180 -0.00032 1.55796 A20 1.72897 0.00000 -0.00248 0.00175 -0.00061 1.72835 A21 2.51018 -0.00012 -0.00528 0.00132 -0.00388 2.50631 A22 2.45076 -0.00001 0.00057 0.00107 0.00216 2.45292 A23 1.92172 -0.00002 0.00716 -0.00316 0.00418 1.92590 A24 2.31397 -0.00008 0.00216 -0.00016 0.00211 2.31608 A25 1.70691 -0.00001 0.00017 -0.00083 -0.00055 1.70636 A26 1.63645 -0.00009 -0.01272 0.00356 -0.00925 1.62720 A27 1.95661 0.00006 -0.00841 0.00543 -0.00276 1.95385 A28 1.53134 0.00000 0.00130 -0.00058 0.00101 1.53234 A29 1.69772 -0.00005 0.00223 -0.00052 0.00180 1.69952 A30 1.71175 -0.00012 -0.00588 0.00096 -0.00514 1.70661 A31 1.57541 0.00005 -0.00013 0.00246 0.00242 1.57783 A32 2.44881 0.00000 0.00087 0.00037 0.00135 2.45016 A33 2.51321 0.00001 0.00176 0.00104 0.00253 2.51574 A34 1.73244 -0.00005 0.00449 -0.00045 0.00401 1.73644 A35 1.97111 0.00010 0.00451 0.00382 0.00825 1.97936 A36 1.62610 0.00021 0.00330 0.00573 0.00877 1.63487 A37 0.86523 0.00012 0.00627 0.00377 0.00995 0.87518 A38 1.60608 0.00004 -0.00119 -0.00044 -0.00175 1.60432 A39 1.71248 -0.00001 -0.00453 0.00103 -0.00373 1.70875 A40 1.61577 0.00001 -0.00008 -0.00218 -0.00227 1.61350 A41 1.48635 -0.00004 -0.00176 0.00073 -0.00105 1.48530 A42 2.10860 0.00000 0.00121 0.00062 0.00179 2.11039 A43 2.17216 0.00004 0.00243 -0.00014 0.00225 2.17441 A44 1.89240 -0.00001 -0.00616 -0.00434 -0.01045 1.88195 A45 1.65727 -0.00005 -0.00390 0.00188 -0.00176 1.65551 A46 2.44203 -0.00008 -0.00733 0.00011 -0.00177 2.44026 A47 2.42371 -0.00005 -0.00262 0.00049 -0.00183 2.42188 A48 2.55028 0.00001 0.00104 -0.00097 0.00037 2.55065 A49 1.88175 -0.00002 0.00450 -0.00156 0.00270 1.88445 A50 2.14022 0.00003 0.00317 0.00061 0.00406 2.14428 A51 1.65417 0.00000 0.00121 0.00179 0.00311 1.65728 A52 2.70930 0.00000 0.00145 0.00111 0.00266 2.71195 A53 2.54119 -0.00003 -0.00203 -0.00367 -0.00568 2.53551 A54 1.88144 0.00003 0.00341 -0.00447 -0.00115 1.88029 A55 1.90897 -0.00003 -0.00247 -0.00243 -0.00508 1.90390 A56 1.62610 -0.00005 -0.01044 0.00241 -0.00343 1.62267 A57 1.98045 0.00002 -0.00564 0.00249 -0.00275 1.97770 A58 1.93533 0.00001 -0.00669 0.00000 -0.00623 1.92910 A59 1.52846 0.00002 -0.00252 0.00152 -0.00136 1.52710 A60 1.54227 0.00006 0.00019 0.00241 0.00255 1.54482 A61 2.08532 0.00003 0.00007 0.00144 0.00149 2.08681 A62 2.18040 0.00003 -0.00671 -0.00204 -0.00868 2.17172 A63 2.53353 -0.00006 -0.00347 -0.00251 -0.00588 2.52765 A64 1.60984 0.00000 -0.00016 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0.87654 0.00006 0.00492 -0.00061 0.00359 0.88013 D1867 -0.46209 0.00003 0.00348 -0.00574 -0.00356 -0.46565 D1868 1.69312 0.00014 0.00285 0.00012 0.00262 1.69574 D1869 -1.72089 0.00000 0.01096 0.00020 0.01038 -1.71051 D1870 -0.84022 -0.00003 0.00480 0.00005 0.00473 -0.83548 D1871 -2.17885 -0.00006 0.00336 -0.00508 -0.00241 -2.18126 D1872 -0.02364 0.00005 0.00273 0.00078 0.00376 -0.01988 D1873 0.92865 0.00005 0.00738 0.00190 0.00961 0.93826 D1874 0.17271 -0.00007 0.01108 -0.00569 0.00676 0.17947 D1875 -0.08169 -0.00006 0.00274 -0.00210 0.00058 -0.08111 D1876 -1.79732 0.00013 -0.00405 0.00559 -0.00033 -1.79765 D1877 1.41349 0.00002 0.00998 0.00168 0.01332 1.42681 D1878 0.65755 -0.00009 0.01368 -0.00591 0.01047 0.66802 D1879 0.40315 -0.00008 0.00535 -0.00233 0.00428 0.40744 D1880 -1.31248 0.00011 -0.00144 0.00537 0.00337 -1.30910 D1881 0.45414 0.00010 0.01677 0.01024 0.02661 0.48076 D1882 -0.30180 -0.00001 0.02048 0.00265 0.02376 -0.27803 D1883 -0.55619 0.00000 0.01214 0.00624 0.01758 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-0.00040 0.00221 -1.02271 D1902 -1.76508 -0.00001 -0.00032 0.00077 0.00106 -1.76402 D1903 -0.60731 0.00004 0.00424 0.00307 0.00747 -0.59983 D1904 3.07603 0.00008 0.00769 0.00809 0.01666 3.09269 D1905 -2.95779 0.00009 0.00369 0.00502 0.00946 -2.94833 D1906 -1.73409 0.00000 0.00166 0.00243 0.00461 -1.72947 D1907 -1.22203 -0.00004 0.00231 0.00033 0.00317 -1.21886 D1908 -1.96219 -0.00004 -0.00011 0.00151 0.00202 -1.96017 D1909 -0.80442 0.00000 0.00445 0.00381 0.00844 -0.79598 D1910 2.87891 0.00004 0.00791 0.00882 0.01763 2.89654 D1911 3.12828 0.00006 0.00390 0.00575 0.01042 3.13870 D1912 -0.39175 -0.00004 -0.01028 -0.00802 -0.01754 -0.40928 D1913 0.12031 -0.00008 -0.00963 -0.01012 -0.01898 0.10133 D1914 -0.61986 -0.00009 -0.01204 -0.00894 -0.02012 -0.63998 D1915 0.53792 -0.00004 -0.00749 -0.00664 -0.01371 0.52421 D1916 -2.06193 0.00000 -0.00403 -0.00163 -0.00452 -2.06645 D1917 -1.81257 0.00001 -0.00804 -0.00470 -0.01172 -1.82429 D1918 0.54388 -0.00012 -0.00667 -0.00979 -0.01732 0.52656 D1919 1.05593 -0.00016 -0.00602 -0.01189 -0.01876 1.03717 D1920 0.31577 -0.00017 -0.00843 -0.01071 -0.01991 0.29586 D1921 1.47354 -0.00012 -0.00388 -0.00842 -0.01350 1.46005 D1922 -1.12631 -0.00008 -0.00042 -0.00340 -0.00430 -1.13061 D1923 -0.87694 -0.00007 -0.00443 -0.00647 -0.01151 -0.88845 D1924 -0.96489 0.00001 -0.00388 0.00174 -0.00164 -0.96653 D1925 0.16659 0.00014 0.00140 0.00957 0.00978 0.17637 D1926 -0.49994 -0.00008 -0.00608 0.00212 -0.00106 -0.50100 D1927 -0.01813 0.00005 0.00038 0.00332 0.00399 -0.01414 D1928 1.37947 -0.00001 0.00002 0.00136 0.00139 1.38086 D1929 1.58017 0.00007 0.01057 0.00546 0.01547 1.59564 D1930 -0.50199 -0.00002 0.00051 0.00051 0.00027 -0.50172 D1931 0.62948 0.00012 0.00579 0.00833 0.01169 0.64117 D1932 -0.03705 -0.00011 -0.00170 0.00089 0.00085 -0.03620 D1933 0.44476 0.00003 0.00477 0.00209 0.00590 0.45066 D1934 1.84236 -0.00003 0.00441 0.00013 0.00330 1.84566 D1935 2.04306 0.00004 0.01496 0.00423 0.01738 2.06045 D1936 -1.48146 0.00006 0.00000 0.00744 0.00851 -1.47295 D1937 -0.34999 0.00019 0.00528 0.01527 0.01993 -0.33005 D1938 -1.01651 -0.00003 -0.00220 0.00782 0.00909 -1.00742 D1939 -0.53471 0.00010 0.00426 0.00903 0.01414 -0.52057 D1940 0.86290 0.00004 0.00390 0.00707 0.01154 0.87444 D1941 1.06360 0.00012 0.01445 0.01116 0.02563 1.08922 D1942 0.61905 -0.00013 -0.00821 -0.00480 -0.01340 0.60566 D1943 1.75053 0.00000 -0.00294 0.00303 -0.00198 1.74855 D1944 1.08400 -0.00023 -0.01042 -0.00442 -0.01282 1.07118 D1945 1.56580 -0.00009 -0.00395 -0.00321 -0.00777 1.55804 D1946 2.96341 -0.00015 -0.00432 -0.00518 -0.01037 2.95304 D1947 -3.11908 -0.00007 0.00623 -0.00108 0.00372 -3.11536 D1948 0.77420 -0.00005 -0.00398 -0.00248 -0.00716 0.76704 D1949 1.90567 0.00008 0.00129 0.00535 0.00426 1.90994 D1950 1.23915 -0.00014 -0.00619 -0.00210 -0.00658 1.23257 D1951 1.72095 -0.00001 0.00027 -0.00090 -0.00153 1.71942 D1952 3.11856 -0.00007 -0.00009 -0.00286 -0.00413 3.11443 D1953 -2.96393 0.00001 0.01046 0.00124 0.00996 -2.95397 D1954 0.76161 -0.00022 0.00912 -0.00289 0.00771 0.76933 D1955 1.41476 -0.00005 0.00630 -0.00186 0.00557 1.42033 D1956 0.82285 -0.00015 0.00455 -0.00294 0.00215 0.82501 D1957 1.47600 0.00002 0.00172 -0.00191 0.00001 1.47601 D1958 -0.43455 -0.00017 0.00420 -0.00117 0.00404 -0.43051 D1959 0.21860 0.00000 0.00137 -0.00014 0.00189 0.22049 D1960 -1.08892 -0.00021 0.00226 0.00083 0.00178 -1.08714 D1961 -0.43577 -0.00004 -0.00057 0.00186 -0.00036 -0.43614 D1962 -0.76997 -0.00017 0.00325 -0.00320 0.00032 -0.76965 D1963 -0.11682 -0.00001 0.00043 -0.00217 -0.00183 -0.11865 D1964 -1.53295 -0.00016 0.00120 -0.00378 -0.00274 -1.53570 D1965 -0.87981 0.00001 -0.00163 -0.00275 -0.00489 -0.88470 D1966 -1.50522 -0.00005 -0.00090 0.00213 0.00199 -1.50323 D1967 -1.81628 0.00000 -0.00242 0.00344 0.00129 -1.81499 D1968 -0.93281 -0.00001 -0.00042 0.00282 0.00305 -0.92976 D1969 0.25132 -0.00010 -0.00277 0.00120 -0.00149 0.24984 D1970 0.91365 0.00011 0.00310 0.00094 0.00370 0.91735 D1971 -0.25670 -0.00006 0.00131 0.00162 0.00507 -0.25163 D1972 -0.56775 -0.00001 -0.00021 0.00294 0.00436 -0.56339 D1973 0.31571 -0.00002 0.00179 0.00232 0.00613 0.32184 D1974 1.49985 -0.00011 -0.00056 0.00069 0.00159 1.50144 D1975 2.16218 0.00010 0.00531 0.00043 0.00678 2.16896 D1976 -1.29768 -0.00006 0.00031 0.00144 0.00266 -1.29502 D1977 -1.60874 -0.00001 -0.00122 0.00276 0.00195 -1.60678 D1978 -0.72527 -0.00002 0.00078 0.00214 0.00372 -0.72155 D1979 0.45887 -0.00011 -0.00156 0.00051 -0.00082 0.45805 D1980 1.12119 0.00010 0.00431 0.00026 0.00437 1.12557 D1981 0.79599 -0.00010 -0.00300 -0.00126 -0.00360 0.79238 D1982 0.48493 -0.00006 -0.00453 0.00006 -0.00431 0.48062 D1983 1.36839 -0.00007 -0.00253 -0.00056 -0.00254 1.36585 D1984 2.55253 -0.00016 -0.00487 -0.00219 -0.00708 2.54545 D1985 -3.06833 0.00005 0.00100 -0.00244 -0.00189 -3.07022 D1986 0.28950 -0.00002 0.00263 0.00139 0.00515 0.29464 D1987 -0.02156 0.00003 0.00111 0.00271 0.00444 -0.01712 D1988 0.86190 0.00002 0.00311 0.00209 0.00621 0.86812 D1989 2.04604 -0.00007 0.00076 0.00046 0.00167 2.04771 D1990 2.70837 0.00014 0.00663 0.00020 0.00686 2.71523 D1991 -2.70337 -0.00005 -0.00862 -0.00025 -0.00928 -2.71265 D1992 -1.45726 -0.00015 -0.01091 -0.00377 -0.01545 -1.47271 D1993 -3.04902 -0.00020 -0.00158 0.00213 -0.00484 -3.05386 D1994 1.80475 -0.00002 0.00194 0.00947 0.00719 1.81194 D1995 -1.56569 -0.00020 -0.00483 -0.00384 -0.01050 -1.57620 D1996 0.75226 -0.00003 -0.00174 0.00274 0.00119 0.75345 D1997 -3.13987 0.00007 0.00313 0.00023 0.00392 -3.13595 D1998 2.40265 -0.00006 0.00155 -0.00198 -0.00005 2.40260 D1999 1.55648 -0.00013 -0.00464 -0.00033 -0.00439 1.55209 D2000 1.60697 -0.00010 -0.00592 -0.00181 -0.00740 1.59957 D2001 -0.00752 0.00000 -0.00246 0.00357 0.00128 -0.00624 D2002 2.38354 0.00009 0.00242 0.00106 0.00401 2.38755 D2003 1.64287 -0.00003 0.00084 -0.00115 0.00004 1.64291 D2004 0.79670 -0.00010 -0.00536 0.00050 -0.00430 0.79240 D2005 0.84719 -0.00007 -0.00663 -0.00098 -0.00731 0.83989 D2006 -2.38658 0.00001 -0.00278 0.00111 -0.00255 -2.38913 D2007 0.00448 0.00011 0.00209 -0.00139 0.00017 0.00465 D2008 -0.73619 -0.00002 0.00051 -0.00360 -0.00379 -0.73998 D2009 -1.58236 -0.00008 -0.00568 -0.00195 -0.00814 -1.59049 D2010 -1.53187 -0.00006 -0.00695 -0.00344 -0.01114 -1.54301 D2011 -1.62429 0.00000 -0.00481 0.00145 -0.00412 -1.62841 D2012 0.76677 0.00009 0.00007 -0.00105 -0.00140 0.76537 D2013 0.02610 -0.00003 -0.00151 -0.00326 -0.00536 0.02074 D2014 -0.82006 -0.00010 -0.00771 -0.00161 -0.00971 -0.82977 D2015 -0.76958 -0.00007 -0.00898 -0.00310 -0.01271 -0.78229 D2016 -0.79304 0.00007 -0.00418 0.00627 0.00220 -0.79083 D2017 1.59802 0.00016 0.00069 0.00377 0.00493 1.60295 D2018 0.85735 0.00004 -0.00089 0.00156 0.00097 0.85832 D2019 0.01118 -0.00003 -0.00708 0.00321 -0.00338 0.00781 D2020 0.06167 0.00000 -0.00836 0.00173 -0.00638 0.05529 D2021 -0.79482 0.00000 -0.00765 0.00408 -0.00382 -0.79865 D2022 1.59623 0.00010 -0.00277 0.00157 -0.00110 1.59514 D2023 0.85556 -0.00002 -0.00435 -0.00064 -0.00506 0.85050 D2024 0.00940 -0.00009 -0.01055 0.00101 -0.00940 0.00000 D2025 0.05989 -0.00007 -0.01182 -0.00047 -0.01241 0.04748 D2026 -0.80580 -0.00001 0.00186 0.00275 0.00452 -0.80128 D2027 0.22873 0.00000 -0.00053 0.00188 0.00102 0.22975 D2028 3.02047 -0.00003 -0.00031 0.00116 0.00119 3.02166 D2029 -2.41452 0.00000 -0.00105 0.00384 0.00279 -2.41173 D2030 -1.49858 0.00006 0.00322 0.00425 0.00766 -1.49093 D2031 -1.54771 0.00003 0.00508 0.00574 0.01096 -1.53674 D2032 0.89583 -0.00004 -0.00529 -0.00143 -0.00690 0.88893 D2033 2.46801 -0.00002 -0.00189 -0.00202 -0.00267 2.46534 D2034 1.28550 -0.00004 -0.00266 -0.00165 -0.00439 1.28111 D2035 -0.00836 0.00000 0.00119 0.00150 0.00268 -0.00568 D2036 1.02616 0.00000 -0.00121 0.00062 -0.00082 1.02535 D2037 -2.46528 -0.00002 -0.00098 -0.00010 -0.00064 -2.46592 D2038 -1.61709 0.00001 -0.00173 0.00259 0.00096 -1.61613 D2039 -0.70115 0.00007 0.00254 0.00299 0.00582 -0.69533 D2040 -0.75027 0.00004 0.00441 0.00448 0.00913 -0.74114 D2041 1.69326 -0.00003 -0.00596 -0.00269 -0.00873 1.68453 D2042 -3.01774 -0.00001 -0.00257 -0.00328 -0.00451 -3.02225 D2043 2.08293 -0.00003 -0.00334 -0.00290 -0.00622 2.07671 D2044 2.55369 0.00002 0.00338 0.00013 0.00283 2.55653 D2045 -2.69497 0.00003 0.00099 -0.00075 -0.00067 -2.69564 D2046 0.09678 0.00000 0.00121 -0.00147 -0.00049 0.09628 D2047 0.94497 0.00003 0.00047 0.00122 0.00110 0.94607 D2048 1.86091 0.00009 0.00474 0.00162 0.00597 1.86688 D2049 1.81178 0.00006 0.00660 0.00311 0.00928 1.82106 D2050 -2.02787 -0.00001 -0.00377 -0.00406 -0.00858 -2.03645 D2051 -0.45568 0.00001 -0.00037 -0.00465 -0.00436 -0.46004 D2052 -1.63820 0.00000 -0.00114 -0.00427 -0.00607 -1.64427 D2053 1.73418 -0.00001 0.00294 0.00168 0.00420 1.73838 D2054 2.76871 0.00000 0.00054 0.00081 0.00069 2.76940 D2055 -0.72273 -0.00003 0.00077 0.00009 0.00087 -0.72187 D2056 0.12546 0.00000 0.00002 0.00277 0.00247 0.12792 D2057 1.04140 0.00006 0.00429 0.00318 0.00733 1.04873 D2058 0.99227 0.00003 0.00616 0.00467 0.01064 1.00291 D2059 -2.84738 -0.00004 -0.00421 -0.00250 -0.00722 -2.85460 D2060 -1.27519 -0.00002 -0.00082 -0.00309 -0.00300 -1.27819 D2061 -2.45771 -0.00003 -0.00159 -0.00272 -0.00471 -2.46242 D2062 0.84172 -0.00006 0.00052 -0.00259 -0.00277 0.83894 D2063 1.87624 -0.00005 -0.00187 -0.00346 -0.00628 1.86997 D2064 -1.61520 -0.00008 -0.00165 -0.00418 -0.00610 -1.62130 D2065 -0.76701 -0.00005 -0.00239 -0.00150 -0.00450 -0.77151 D2066 0.14893 0.00001 0.00188 -0.00110 0.00036 0.14929 D2067 0.09981 -0.00002 0.00374 0.00039 0.00367 0.10348 D2068 2.54334 -0.00009 -0.00663 -0.00678 -0.01419 2.52915 D2069 -2.16766 -0.00007 -0.00323 -0.00736 -0.00997 -2.17762 D2070 2.93301 -0.00009 -0.00400 -0.00699 -0.01168 2.92133 D2071 -0.73642 -0.00008 -0.00440 -0.00276 -0.00719 -0.74361 D2072 -2.58776 0.00000 0.00188 0.00260 0.00466 -2.58310 D2073 2.89581 -0.00001 0.00293 0.00279 0.00598 2.90179 D2074 -1.55517 0.00000 -0.00673 -0.00335 -0.01028 -1.56546 D2075 0.05617 -0.00008 -0.00515 -0.00393 -0.00903 0.04714 D2076 -1.79517 0.00001 0.00114 0.00143 0.00282 -1.79235 D2077 -2.59478 0.00000 0.00219 0.00162 0.00414 -2.59064 D2078 -0.76258 0.00001 -0.00747 -0.00452 -0.01213 -0.77471 D2079 2.61792 -0.00005 -0.00290 -0.00530 -0.00883 2.60909 D2080 0.76658 0.00003 0.00339 0.00007 0.00302 0.76959 D2081 -0.03303 0.00002 0.00444 0.00025 0.00434 -0.02870 D2082 1.79917 0.00003 -0.00522 -0.00589 -0.01193 1.78724 D2083 1.81405 -0.00008 -0.00315 -0.00362 -0.00723 1.80682 D2084 -0.03729 0.00000 0.00313 0.00174 0.00462 -0.03268 D2085 -0.83690 -0.00001 0.00418 0.00192 0.00594 -0.83096 D2086 0.99530 0.00000 -0.00548 -0.00421 -0.01033 0.98497 D2087 0.89377 -0.00014 -0.00616 -0.00838 -0.01506 0.87871 D2088 -0.95758 -0.00005 0.00012 -0.00301 -0.00321 -0.96078 D2089 -1.75719 -0.00006 0.00117 -0.00283 -0.00188 -1.75907 D2090 0.07502 -0.00005 -0.00849 -0.00897 -0.01815 0.05687 D2091 -0.51806 0.00006 0.00478 0.00119 0.00577 -0.51229 D2092 -1.66365 0.00001 0.00358 0.00112 0.00445 -1.65921 D2093 -2.72220 0.00011 0.00267 0.00141 0.00409 -2.71811 D2094 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0.00337 0.42384 D2815 1.48579 0.00001 0.00115 0.00505 0.00554 1.49133 D2816 0.47349 -0.00002 -0.00244 0.00346 0.00076 0.47424 D2817 2.57197 -0.00018 -0.00519 -0.00301 -0.00893 2.56304 D2818 2.06367 -0.00010 -0.00130 0.00042 -0.00138 2.06229 D2819 1.10838 0.00001 -0.00423 0.00102 -0.00323 1.10515 D2820 2.17371 0.00007 -0.00364 0.00316 -0.00106 2.17265 D2821 1.16140 0.00004 -0.00723 0.00157 -0.00585 1.15556 D2822 -3.02330 -0.00012 -0.00998 -0.00490 -0.01553 -3.03883 D2823 2.75158 -0.00004 -0.00610 -0.00147 -0.00798 2.74360 D2824 -0.15735 0.00006 0.00302 -0.00206 0.00130 -0.15605 D2825 0.78752 0.00009 0.00451 -0.00381 0.00175 0.78927 D2826 -1.01323 0.00003 0.00316 -0.00184 0.00079 -1.01244 D2827 -0.06836 0.00006 0.00465 -0.00359 0.00124 -0.06712 D2828 -0.85280 0.00011 0.00338 -0.00023 0.00310 -0.84970 D2829 0.09207 0.00014 0.00488 -0.00198 0.00355 0.09562 D2830 2.08329 0.00002 -0.01790 -0.00009 -0.01957 2.06372 D2831 3.02815 0.00005 -0.01641 -0.00184 -0.01912 3.00904 D2832 0.95791 0.00004 0.00246 0.00163 0.00327 0.96119 D2833 1.90278 0.00008 0.00395 -0.00012 0.00372 1.90650 D2834 -0.16638 0.00004 -0.00481 0.00079 -0.00420 -0.17058 D2835 -1.38990 -0.00008 -0.00959 -0.00460 -0.01402 -1.40392 D2836 0.15244 0.00000 -0.00335 0.00035 -0.00268 0.14976 D2837 0.48608 -0.00003 -0.00348 -0.00088 -0.00412 0.48196 D2838 -1.73062 -0.00008 -0.00570 -0.00083 -0.00675 -1.73737 D2839 0.93942 -0.00005 -0.00574 -0.00194 -0.00746 0.93196 D2840 0.49933 -0.00007 -0.00906 -0.00264 -0.01205 0.48729 D2841 -0.72418 -0.00019 -0.01383 -0.00803 -0.02186 -0.74605 D2842 0.81816 -0.00011 -0.00759 -0.00308 -0.01052 0.80763 D2843 1.15179 -0.00014 -0.00772 -0.00430 -0.01197 1.13983 D2844 -1.06491 -0.00019 -0.00995 -0.00426 -0.01460 -1.07950 D2845 1.60514 -0.00016 -0.00998 -0.00537 -0.01531 1.58983 D2846 0.01947 0.00000 -0.00193 -0.00038 -0.00232 0.01714 D2847 2.88314 -0.00009 -0.00453 -0.00423 -0.00901 2.87413 D2848 2.23756 -0.00002 -0.00154 -0.00245 -0.00478 2.23278 D2849 1.05313 -0.00030 -0.02076 -0.00458 -0.02428 1.02886 D2850 1.17858 -0.00003 -0.00129 -0.00144 -0.00304 1.17554 D2851 -1.14853 0.00001 -0.00417 -0.00015 -0.00420 -1.15273 D2852 1.71514 -0.00008 -0.00676 -0.00400 -0.01088 1.70426 D2853 1.06956 -0.00001 -0.00378 -0.00222 -0.00665 1.06291 D2854 -0.11487 -0.00029 -0.02300 -0.00435 -0.02615 -0.14102 D2855 0.01058 -0.00003 -0.00352 -0.00122 -0.00492 0.00567 D2856 -2.21927 0.00006 0.00016 0.00158 0.00203 -2.21724 D2857 0.64440 -0.00003 -0.00244 -0.00227 -0.00465 0.63975 D2858 -0.00117 0.00003 0.00055 -0.00049 -0.00043 -0.00160 D2859 -1.18560 -0.00024 -0.01867 -0.00262 -0.01992 -1.20553 D2860 -1.06015 0.00002 0.00080 0.00052 0.00131 -1.05884 D2861 -2.87348 0.00006 0.00331 0.00374 0.00732 -2.86617 D2862 -0.00981 -0.00003 0.00071 -0.00011 0.00063 -0.00918 D2863 -0.65539 0.00004 0.00370 0.00167 0.00486 -0.65053 D2864 -1.83982 -0.00024 -0.01552 -0.00045 -0.01464 -1.85445 D2865 -1.71437 0.00003 0.00395 0.00268 0.00660 -1.70777 D2866 -0.77811 0.00004 -0.02513 -0.01368 -0.03879 -0.81690 D2867 2.08556 -0.00005 -0.02772 -0.01753 -0.04547 2.04009 D2868 1.43998 0.00001 -0.02474 -0.01575 -0.04124 1.39874 D2869 0.25555 -0.00026 -0.04396 -0.01788 -0.06074 0.19481 D2870 0.38100 0.00000 -0.02448 -0.01474 -0.03951 0.34149 D2871 1.79054 0.00004 0.00190 0.00085 0.00243 1.79298 D2872 0.22445 -0.00016 -0.00184 -0.00501 -0.00690 0.21755 D2873 -0.40264 -0.00010 -0.00436 -0.00832 -0.01287 -0.41552 D2874 1.46952 -0.00005 -0.00107 0.00106 -0.00012 1.46939 D2875 0.84242 0.00002 -0.00360 -0.00225 -0.00610 0.83632 D2876 -0.13405 -0.00007 -0.00137 -0.00150 -0.00282 -0.13687 D2877 -0.76114 0.00000 -0.00390 -0.00481 -0.00880 -0.76994 D2878 -0.46148 -0.00006 -0.00162 0.00022 -0.00144 -0.46292 D2879 -1.08857 0.00000 -0.00414 -0.00309 -0.00741 -1.09599 D2880 -0.91116 -0.00005 -0.00022 0.00127 0.00177 -0.90940 D2881 -1.53826 0.00002 -0.00275 -0.00204 -0.00421 -1.54247 D2882 1.80057 -0.00013 -0.00406 -0.00260 -0.00597 1.79461 D2883 1.17348 -0.00007 -0.00659 -0.00591 -0.01194 1.16153 D2884 -1.46851 -0.00015 -0.00859 -0.00438 -0.01256 -1.48106 D2885 0.02615 -0.00002 -0.00311 -0.00307 -0.00559 0.02056 D2886 0.81404 -0.00002 -0.00582 -0.00247 -0.00784 0.80620 D2887 1.63675 -0.00001 0.00012 -0.00123 -0.00133 1.63542 D2888 0.80726 -0.00008 -0.00511 -0.00527 -0.00966 0.79760 D2889 2.40325 -0.00013 0.00095 -0.00289 -0.00214 2.40111 D2890 -0.76090 -0.00001 -0.00226 -0.00185 -0.00415 -0.76505 D2891 0.02698 -0.00001 -0.00497 -0.00125 -0.00639 0.02059 D2892 0.84970 0.00000 0.00097 -0.00001 0.00011 0.84981 D2893 0.02020 -0.00007 -0.00426 -0.00406 -0.00821 0.01199 D2894 1.61619 -0.00012 0.00180 -0.00167 -0.00069 1.61550 D2895 -1.63255 0.00002 -0.00312 0.00205 -0.00055 -1.63310 D2896 -0.84467 0.00002 -0.00583 0.00265 -0.00280 -0.84746 D2897 -0.02195 0.00003 0.00012 0.00389 0.00371 -0.01824 D2898 -0.85145 -0.00004 -0.00511 -0.00016 -0.00462 -0.85607 D2899 0.74454 -0.00009 0.00094 0.00223 0.00290 0.74744 D2900 -0.81460 0.00004 0.00061 0.00152 0.00246 -0.81215 D2901 -0.02672 0.00004 -0.00210 0.00212 0.00021 -0.02650 D2902 0.79600 0.00005 0.00384 0.00336 0.00672 0.80272 D2903 -0.03350 -0.00002 -0.00139 -0.00069 -0.00161 -0.03511 D2904 1.56249 -0.00007 0.00466 0.00170 0.00591 1.56840 D2905 -2.39939 -0.00002 -0.00003 0.00306 0.00331 -2.39608 D2906 -1.61150 -0.00002 -0.00274 0.00366 0.00106 -1.61044 D2907 -0.78879 -0.00001 0.00320 0.00490 0.00757 -0.78122 D2908 -1.61829 -0.00008 -0.00203 0.00085 -0.00076 -1.61904 D2909 -0.02230 -0.00013 0.00403 0.00324 0.00676 -0.01553 D2910 -0.20460 -0.00008 -0.00706 0.00019 -0.00573 -0.21032 D2911 -1.45267 -0.00013 -0.00535 -0.00232 -0.00713 -1.45980 D2912 0.89863 -0.00009 -0.00487 0.00091 -0.00408 0.89454 D2913 0.45242 -0.00002 -0.00248 -0.00203 -0.00654 0.44588 D2914 0.12650 -0.00004 -0.00275 0.00134 -0.00117 0.12533 D2915 -1.77425 -0.00016 -0.00317 -0.00012 -0.00346 -1.77771 D2916 0.43471 0.00004 -0.00542 0.00020 -0.00376 0.43095 D2917 -0.81336 -0.00001 -0.00370 -0.00231 -0.00516 -0.81852 D2918 1.53794 0.00003 -0.00322 0.00092 -0.00212 1.53582 D2919 1.09173 0.00010 -0.00083 -0.00201 -0.00457 1.08716 D2920 0.76581 0.00008 -0.00111 0.00135 0.00080 0.76660 D2921 -1.13494 -0.00003 -0.00152 -0.00011 -0.00150 -1.13643 D2922 1.55675 0.00002 -0.00385 0.00357 0.00003 1.55679 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.126871 0.001800 NO RMS Displacement 0.004613 0.001200 NO Predicted change in Energy=-1.389490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.223793 3.139378 -2.806215 2 34 0 -1.454591 3.319986 -3.426651 3 48 0 -1.543956 5.027532 -1.221484 4 48 0 -1.298385 0.722897 -2.529916 5 34 0 -4.362193 5.358146 -1.298170 6 34 0 -5.394264 0.715949 -2.657393 7 48 0 -4.231527 4.040343 1.038945 8 48 0 -4.829545 -0.054002 0.029620 9 34 0 -1.472247 4.572104 1.518581 10 34 0 -2.006279 -0.025870 0.049001 11 48 0 -1.306357 1.862580 2.013980 12 34 0 -5.455175 1.849399 2.012918 13 48 0 -4.198636 0.797532 4.179171 14 34 0 -5.388681 -2.735225 0.662998 15 34 0 -1.499105 1.321455 4.661606 16 48 0 -1.280049 -2.674763 0.693522 17 48 0 -1.461973 -1.431602 4.867888 18 34 0 -1.425118 -3.638577 3.218702 19 34 0 -4.353073 -1.611388 5.365277 20 48 0 -4.172759 -2.996896 3.078150 21 48 0 -4.116787 -4.033899 -1.328871 22 34 0 -1.388606 -4.690810 -1.169693 23 48 0 -1.446899 -3.589961 -3.710260 24 34 0 -4.305207 -3.878257 -4.014186 25 48 0 -4.149337 -1.201393 -4.079933 26 34 0 -1.407591 -0.987160 -4.693789 27 48 0 1.487709 3.498159 -3.122908 28 34 0 4.298651 3.508797 -3.507887 29 48 0 4.168421 4.762057 -1.172999 30 48 0 4.485178 0.856409 -2.753985 31 34 0 1.301933 5.652112 -1.381617 32 34 0 1.510980 0.747981 -2.499526 33 48 0 1.470511 4.517399 1.115769 34 48 0 2.056748 0.013521 0.025553 35 34 0 4.337641 4.721750 1.470185 36 34 0 4.913958 0.050877 -0.016154 37 48 0 4.547233 2.041005 2.002201 38 34 0 1.514604 1.838497 1.940240 39 48 0 1.734678 0.906622 4.528715 40 34 0 1.539330 -2.558877 0.657600 41 34 0 4.501509 1.322824 4.693157 42 48 0 4.574313 -2.710999 0.628625 43 48 0 4.446557 -1.308151 4.576761 44 34 0 4.505285 -3.589783 3.264142 45 34 0 1.409109 -1.589924 5.524172 46 48 0 1.724974 -3.182881 3.350912 47 48 0 1.624239 -4.381267 -1.456164 48 34 0 4.431101 -4.694335 -1.263300 49 48 0 4.280255 -3.323455 -3.539515 50 34 0 1.418781 -4.010454 -4.169281 51 48 0 1.566525 -1.273176 -4.496839 52 34 0 4.360064 -1.001669 -4.814898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055564 0.0049537 0.0049446 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9049.8311268838 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31700 LenP2D= 65831. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94275982 A.U. after 11 cycles Convg = 0.7113D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31700 LenP2D= 65831. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000220344 0.001032570 0.001273170 2 34 -0.000703482 -0.000055427 -0.001411695 3 48 0.000068388 -0.001220208 0.001771448 4 48 -0.000205838 -0.000117147 0.001129447 5 34 -0.000309131 -0.000987535 -0.001143546 6 34 0.001090393 -0.000234432 -0.000232082 7 48 -0.000388950 0.000581919 0.001048922 8 48 -0.000283106 -0.000817796 -0.000754989 9 34 -0.000027831 0.002187909 -0.000724213 10 34 0.000141056 0.000962415 -0.000076392 11 48 -0.001997042 -0.001528402 0.000834198 12 34 0.000641199 -0.000293557 0.000039118 13 48 -0.000683836 -0.000001696 -0.000860845 14 34 -0.000159253 0.001326714 0.000155023 15 34 0.000567424 -0.000147873 0.001235421 16 48 0.000273492 -0.003383603 0.001174068 17 48 0.002673781 0.003317283 -0.000546238 18 34 -0.000483981 0.001021832 0.000256883 19 34 -0.000645488 -0.001159065 0.002412618 20 48 -0.000048833 -0.000977467 -0.000163963 21 48 -0.000172151 -0.000808838 -0.001252128 22 34 0.000731978 0.001040102 0.000767517 23 48 -0.002416719 -0.000717240 -0.000121147 24 34 0.000525480 0.000596530 0.002080111 25 48 0.000093567 0.000609985 -0.000228423 26 34 0.000836907 -0.000404026 0.000538864 27 48 0.001298423 0.000303242 0.000185626 28 34 -0.000061419 0.000013116 -0.000148296 29 48 -0.000355447 0.000257319 -0.000466200 30 48 -0.000921911 -0.000465482 -0.000255089 31 34 -0.001039707 0.000689823 -0.001079968 32 34 -0.001722525 -0.000335775 -0.000430018 33 48 0.001330843 -0.000685938 0.002289899 34 48 0.000049425 -0.000018637 0.002587867 35 34 -0.000233412 -0.000706849 -0.002332795 36 34 -0.000412921 -0.000456384 0.000583971 37 48 0.000867470 0.000729586 0.000177184 38 34 -0.000366473 -0.000290667 -0.000411893 39 48 0.001462030 0.000020366 -0.002834667 40 34 0.000077184 -0.000522287 0.000215184 41 34 0.000050193 -0.000742137 0.000983631 42 48 0.000297095 0.000971325 0.000306769 43 48 0.000019401 0.000093171 -0.000652982 44 34 -0.000426357 -0.000071130 0.000918896 45 34 0.000517496 0.000562733 -0.000511721 46 48 -0.000848801 0.000894836 -0.002730188 47 48 -0.001326552 0.000336372 -0.000945604 48 34 -0.000843768 -0.000872421 0.000251645 49 48 0.000937471 0.000897465 -0.000737676 50 34 0.000661903 -0.000399206 -0.001696962 51 48 0.001550283 0.000302292 -0.000709500 52 34 0.000542396 -0.000327683 0.000241741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383603 RMS 0.001028311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001032200 RMS 0.000091023 Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 48 49 DE= -2.09D-03 DEPred=-1.39D-04 R= 1.51D+01 SS= 1.41D+00 RLast= 7.30D-01 DXNew= 5.0454D+00 2.1907D+00 Trust test= 1.51D+01 RLast= 7.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00205 0.00469 0.00739 0.00842 0.01017 Eigenvalues --- 0.01210 0.01232 0.01288 0.01364 0.01391 Eigenvalues --- 0.01437 0.01558 0.01584 0.01694 0.01772 Eigenvalues --- 0.01783 0.01895 0.02000 0.02024 0.02035 Eigenvalues --- 0.02082 0.02122 0.02176 0.02227 0.02259 Eigenvalues --- 0.02312 0.02349 0.02376 0.02425 0.02541 Eigenvalues --- 0.02562 0.02636 0.02684 0.02712 0.02804 Eigenvalues --- 0.02929 0.02945 0.03020 0.03143 0.03242 Eigenvalues --- 0.03276 0.03314 0.03395 0.03477 0.03544 Eigenvalues --- 0.03615 0.03702 0.03713 0.03787 0.03830 Eigenvalues --- 0.03853 0.03925 0.03985 0.04055 0.04361 Eigenvalues --- 0.04412 0.04615 0.04639 0.04696 0.04771 Eigenvalues --- 0.04846 0.05046 0.05088 0.05174 0.05298 Eigenvalues --- 0.05353 0.05571 0.05737 0.05924 0.05958 Eigenvalues --- 0.06271 0.06284 0.06418 0.06721 0.06791 Eigenvalues --- 0.06990 0.07690 0.08047 0.08894 0.09946 Eigenvalues --- 0.11325 0.11921 0.12300 0.12719 0.13207 Eigenvalues --- 0.13803 0.13980 0.14037 0.14106 0.14473 Eigenvalues --- 0.15027 0.15150 0.15343 0.15908 0.16249 Eigenvalues --- 0.16663 0.16992 0.17186 0.17529 0.17715 Eigenvalues --- 0.18170 0.18337 0.18753 0.19137 0.19265 Eigenvalues --- 0.19657 0.19799 0.20210 0.20583 0.20685 Eigenvalues --- 0.20761 0.21332 0.21837 0.21870 0.22114 Eigenvalues --- 0.22289 0.22337 0.22898 0.23205 0.23460 Eigenvalues --- 0.24022 0.24210 0.24347 0.24599 0.24901 Eigenvalues --- 0.25192 0.25653 0.25734 0.26176 0.26769 Eigenvalues --- 0.26926 0.27013 0.27383 0.27750 0.28099 Eigenvalues --- 0.28636 0.28933 0.29042 0.29122 0.29362 Eigenvalues --- 0.29856 0.30120 0.30199 0.30941 0.31463 Eigenvalues --- 0.31648 0.31852 0.34270 0.35073 0.48955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.99615594D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73141 0.13272 -1.30235 0.36503 0.07319 Iteration 1 RMS(Cart)= 0.00832327 RMS(Int)= 0.00062128 Iteration 2 RMS(Cart)= 0.00012075 RMS(Int)= 0.00051683 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00051683 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.37362 -0.00029 -0.03550 -0.00466 -0.04012 5.33349 R2 6.88079 0.00000 -0.05319 0.00423 -0.04843 6.83236 R3 7.18934 -0.00008 -0.04290 -0.00269 -0.04563 7.14371 R4 5.07640 -0.00005 -0.00184 -0.00086 -0.00235 5.07405 R5 5.09356 -0.00032 0.01591 -0.00141 0.01493 5.10849 R6 7.46312 -0.00006 -0.01307 -0.01044 -0.02301 7.44011 R7 8.15140 -0.00016 -0.00178 -0.00552 -0.00750 8.14390 R8 8.54988 -0.00012 -0.04744 -0.00689 -0.05412 8.49576 R9 5.27314 0.00011 -0.01557 0.00126 -0.01466 5.25848 R10 5.20049 -0.00003 -0.01692 -0.00053 -0.01718 5.18331 R11 5.59982 0.00010 -0.01456 0.01035 -0.00444 5.59538 R12 8.51472 -0.00005 -0.02418 -0.00144 -0.02563 8.48909 R13 6.89352 0.00009 0.01353 0.00228 0.01575 6.90927 R14 5.25076 0.00069 0.02520 0.00475 0.03011 5.28087 R15 8.56478 0.00008 0.02326 0.00123 0.02435 8.58912 R16 7.35426 -0.00034 -0.02540 -0.00309 -0.02906 7.32520 R17 5.51425 -0.00048 -0.05477 -0.00679 -0.06146 5.45279 R18 7.27238 -0.00013 -0.01814 0.00233 -0.01546 7.25692 R19 8.37127 -0.00012 0.00401 0.00601 0.00915 8.38042 R20 5.24806 0.00025 0.00986 0.00153 0.01085 5.25891 R21 8.85270 0.00005 -0.02062 -0.00580 -0.02647 8.82623 R22 8.85049 -0.00006 -0.00780 -0.00464 -0.01310 8.83739 R23 8.45450 0.00008 0.06337 0.00707 0.07032 8.52482 R24 7.12940 -0.00036 -0.01276 0.00387 -0.00842 7.12097 R25 5.21598 -0.00041 0.01471 -0.00169 0.01321 5.22918 R26 7.51532 -0.00015 -0.01901 -0.00068 -0.01975 7.49557 R27 5.30945 -0.00027 -0.03676 -0.00291 -0.04060 5.26885 R28 8.08188 -0.00006 0.02127 0.00515 0.02598 8.10785 R29 7.57325 -0.00052 -0.04639 -0.00588 -0.05269 7.52056 R30 5.07622 0.00052 -0.02271 0.00141 -0.02109 5.05513 R31 5.38879 -0.00017 0.00201 -0.00203 0.00013 5.38892 R32 5.08813 0.00039 -0.00629 0.00103 -0.00589 5.08224 R33 8.04855 -0.00015 -0.00720 -0.00385 -0.01121 8.03734 R34 5.38703 -0.00015 -0.03490 -0.00385 -0.03941 5.34762 R35 7.13355 -0.00001 0.00203 0.00469 0.00634 7.13990 R36 5.08690 -0.00026 0.01803 0.00001 0.01663 5.10353 R37 8.53059 -0.00011 -0.03763 -0.00164 -0.03951 8.49108 R38 5.33559 -0.00005 -0.02746 -0.00104 -0.02830 5.30729 R39 8.45615 -0.00008 -0.00458 0.00198 -0.00301 8.45314 R40 5.32749 0.00027 0.01783 0.00163 0.02045 5.34794 R41 8.09322 -0.00007 0.01511 -0.00219 0.01208 8.10531 R42 5.31237 0.00053 0.03361 0.00445 0.03920 5.35157 R43 8.43167 -0.00003 0.01378 0.00303 0.01582 8.44749 R44 8.10283 -0.00006 0.03537 -0.00123 0.03291 8.13574 R45 8.06032 -0.00001 -0.00291 -0.00239 -0.00583 8.05449 R46 8.16476 -0.00018 -0.01770 -0.00544 -0.02351 8.14124 R47 5.21457 -0.00070 0.01294 -0.00311 0.01000 5.22456 R48 5.31725 -0.00008 -0.00125 -0.00193 -0.00306 5.31419 R49 5.33139 -0.00026 -0.00595 -0.00341 -0.00914 5.32225 R50 7.11794 -0.00039 -0.04089 -0.00247 -0.04190 7.07604 R51 5.11969 0.00031 0.00033 0.00131 0.00165 5.12134 R52 8.93019 -0.00012 -0.02039 -0.00778 -0.02898 8.90121 R53 8.24160 0.00055 0.08156 0.01691 0.09913 8.34073 R54 7.45564 0.00000 0.00018 0.00380 0.00523 7.46087 R55 8.16819 -0.00014 -0.02296 0.00102 -0.02222 8.14597 R56 5.33286 -0.00023 -0.02724 -0.00263 -0.03003 5.30282 R57 7.67276 -0.00032 -0.08012 -0.00854 -0.08880 7.58396 R58 5.13295 0.00011 -0.01993 -0.00191 -0.02193 5.11103 R59 5.27593 0.00008 -0.00460 0.00371 0.00031 5.27624 R60 6.79584 -0.00025 -0.00129 0.00617 0.00774 6.80358 R61 5.08248 -0.00063 0.03577 -0.00042 0.03438 5.11686 R62 7.46635 -0.00021 0.11870 0.00300 0.11827 7.58463 R63 5.13362 -0.00025 -0.01115 -0.00305 -0.01400 5.11962 R64 5.09589 -0.00003 0.00808 -0.00069 0.00602 5.10191 R65 5.21758 0.00028 0.05121 0.00500 0.05847 5.27605 R66 8.23797 0.00071 0.08786 0.01928 0.10773 8.34569 R67 5.11502 0.00065 -0.00583 0.00504 -0.00107 5.11396 R68 7.11049 -0.00028 -0.04981 -0.00065 -0.05054 7.05995 R69 7.06677 -0.00005 -0.01649 0.00580 -0.01084 7.05593 R70 5.19170 -0.00017 0.01659 -0.00037 0.01553 5.20722 R71 8.50560 0.00023 0.07309 0.00830 0.08226 8.58786 R72 8.19524 -0.00020 -0.02202 0.00063 -0.02170 8.17354 R73 5.33278 -0.00014 -0.02763 -0.00210 -0.02973 5.30305 R74 7.64115 -0.00027 -0.08997 -0.01086 -0.10046 7.54068 R75 7.55139 -0.00026 -0.06855 -0.00333 -0.07100 7.48038 R76 5.20684 0.00046 0.05414 0.00684 0.06322 5.27006 R77 6.81394 -0.00014 -0.01957 0.00433 -0.01358 6.80036 R78 7.51173 -0.00009 -0.02964 -0.00858 -0.03510 7.47663 R79 5.57353 -0.00040 -0.02799 -0.00579 -0.03349 5.54004 R80 7.44581 -0.00002 -0.06353 -0.00877 -0.07038 7.37543 R81 5.33862 -0.00007 -0.01406 -0.00089 -0.01517 5.32345 R82 5.06471 -0.00051 0.04401 -0.00054 0.04186 5.10657 R83 8.55617 -0.00001 -0.06277 -0.00336 -0.06597 8.49020 R84 5.31139 0.00012 -0.02030 0.00136 -0.01929 5.29210 R85 6.81256 -0.00019 0.02106 0.00944 0.03240 6.84496 R86 5.09548 -0.00058 -0.00316 -0.00165 -0.00546 5.09002 R87 7.46202 -0.00024 0.03759 -0.00518 0.03236 7.49438 R88 5.23347 0.00053 0.03193 0.00537 0.03830 5.27176 R89 6.85142 -0.00037 0.03061 0.00409 0.03573 6.88715 R90 5.25855 0.00023 0.02364 0.00308 0.02695 5.28551 R91 7.35271 -0.00015 -0.02259 -0.00320 -0.02520 7.32752 R92 5.54165 -0.00067 -0.05293 -0.00968 -0.06203 5.47962 R93 7.33519 -0.00021 0.00104 -0.00125 0.00124 7.33643 R94 5.06863 -0.00001 0.00907 0.00200 0.01017 5.07880 R95 5.32483 -0.00013 -0.03263 0.00123 -0.03112 5.29372 R96 5.36154 -0.00019 -0.00775 -0.00082 -0.00847 5.35307 R97 6.70408 -0.00026 0.00801 -0.00289 0.00516 6.70924 R98 7.58243 -0.00014 0.00944 0.00001 0.01070 7.59313 R99 5.24586 -0.00043 -0.02940 -0.00118 -0.03051 5.21535 R100 5.32910 -0.00011 -0.02430 -0.00018 -0.02881 5.30030 R101 8.23832 0.00003 0.00396 0.00348 0.00684 8.24516 R102 8.93969 0.00000 0.01564 -0.00014 0.01549 8.95518 R103 9.38407 -0.00018 -0.03455 -0.00242 -0.03698 9.34709 R104 5.01377 -0.00001 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0.00335 -0.58878 D1761 -1.55047 0.00011 -0.00010 0.00139 0.00051 -1.54997 D1762 -1.66868 0.00004 -0.01505 -0.00293 -0.01839 -1.68707 D1763 -1.01779 0.00006 -0.00774 -0.00002 -0.00869 -1.02648 D1764 3.07965 0.00015 0.01960 0.00482 0.02289 3.10255 D1765 -2.95824 0.00016 0.00663 0.00309 0.00946 -2.94878 D1766 -0.78087 -0.00001 0.00538 0.00240 0.00741 -0.77346 D1767 -1.73921 0.00000 0.00323 0.00198 0.00457 -1.73464 D1768 -1.85741 -0.00008 -0.01172 -0.00233 -0.01433 -1.87174 D1769 -1.20652 -0.00005 -0.00441 0.00057 -0.00463 -1.21115 D1770 2.89092 0.00003 0.02292 0.00541 0.02696 2.91787 D1771 3.13621 0.00005 0.00995 0.00368 0.01353 -3.13345 D1772 1.01702 -0.00006 -0.01345 -0.00296 -0.01591 1.00111 D1773 0.05868 -0.00006 -0.01560 -0.00338 -0.01875 0.03993 D1774 -0.05953 -0.00013 -0.03055 -0.00769 -0.03765 -0.09718 D1775 0.59137 -0.00011 -0.02324 -0.00479 -0.02795 0.56342 D1776 -1.59438 -0.00002 0.00409 0.00005 0.00363 -1.59074 D1777 -1.34909 -0.00001 -0.00888 -0.00168 -0.00980 -1.35888 D1778 1.55882 -0.00005 -0.02463 -0.00566 -0.02906 1.52976 D1779 0.60048 -0.00005 -0.02679 -0.00608 -0.03190 0.56858 D1780 0.48228 -0.00012 -0.04173 -0.01040 -0.05080 0.43148 D1781 1.13317 -0.00010 -0.03443 -0.00749 -0.04110 1.09207 D1782 -1.05257 -0.00001 -0.00709 -0.00265 -0.00952 -1.06209 D1783 -0.80728 0.00000 -0.02006 -0.00438 -0.02295 -0.83023 D1784 0.59597 -0.00004 0.00142 -0.00362 -0.00258 0.59339 D1785 -0.36236 -0.00003 -0.00074 -0.00404 -0.00543 -0.36779 D1786 -0.48057 -0.00010 -0.01568 -0.00836 -0.02433 -0.50490 D1787 0.17032 -0.00008 -0.00837 -0.00546 -0.01463 0.15570 D1788 -2.01542 0.00000 0.01896 -0.00062 0.01696 -1.99847 D1789 -1.77013 0.00002 0.00599 -0.00235 0.00353 -1.76661 D1790 -0.05277 0.00006 0.01549 0.00388 0.01923 -0.03354 D1791 -0.57794 0.00013 0.02380 0.00541 0.02909 -0.54885 D1792 0.08037 0.00016 0.02608 0.00801 0.03399 0.11436 D1793 1.34556 0.00002 0.00907 0.00235 0.01076 1.35633 D1794 1.58268 0.00007 0.00183 0.00243 0.00439 1.58707 D1795 -1.00109 0.00006 0.00810 0.00326 0.01054 -0.99056 D1796 0.38346 0.00005 0.00200 0.00488 0.00772 0.39118 D1797 -0.14171 0.00011 0.01032 0.00641 0.01758 -0.12412 D1798 0.51661 0.00014 0.01259 0.00901 0.02248 0.53908 D1799 1.78180 0.00001 -0.00441 0.00334 -0.00075 1.78105 D1800 2.01891 0.00005 -0.01165 0.00343 -0.00712 2.01180 D1801 -0.56486 0.00005 -0.00539 0.00425 -0.00097 -0.56583 D1802 -0.58606 0.00008 0.02582 0.00675 0.03182 -0.55424 D1803 -1.11123 0.00014 0.03414 0.00828 0.04169 -1.06955 D1804 -0.45292 0.00017 0.03641 0.01089 0.04658 -0.40634 D1805 0.81227 0.00004 0.01940 0.00522 0.02336 0.83563 D1806 1.04939 0.00008 0.01216 0.00531 0.01698 1.06638 D1807 -1.53438 0.00007 0.01843 0.00613 0.02313 -1.51125 D1808 1.74480 0.00007 -0.00582 -0.00098 -0.00615 1.73865 D1809 1.21963 0.00013 0.00249 0.00055 0.00372 1.22334 D1810 1.87794 0.00016 0.00476 0.00315 0.00861 1.88655 D1811 -3.14006 0.00003 -0.01224 -0.00251 -0.01461 3.12852 D1812 -2.90294 0.00007 -0.01948 -0.00242 -0.02098 -2.92392 D1813 0.79647 0.00006 -0.01322 -0.00160 -0.01484 0.78163 D1814 1.56143 -0.00011 0.00003 -0.00094 -0.00027 1.56116 D1815 1.03626 -0.00005 0.00834 0.00059 0.00960 1.04585 D1816 1.69457 -0.00002 0.01062 0.00319 0.01449 1.70906 D1817 2.95976 -0.00015 -0.00639 -0.00247 -0.00873 2.95103 D1818 -3.08631 -0.00011 -0.01363 -0.00239 -0.01511 -3.10141 D1819 0.61310 -0.00012 -0.00736 -0.00156 -0.00896 0.60414 D1820 1.81422 0.00005 0.00828 0.00057 0.00871 1.82292 D1821 1.21698 0.00000 0.01437 0.00218 0.01668 1.23366 D1822 -0.27927 0.00047 0.05922 0.00007 0.05964 -0.21962 D1823 -0.01647 0.00004 0.00740 0.00171 0.00917 -0.00729 D1824 0.62939 0.00000 0.01400 -0.00119 0.01328 0.64267 D1825 0.03215 -0.00005 0.02008 0.00042 0.02125 0.05341 D1826 -1.46410 0.00042 0.06493 -0.00168 0.06422 -1.39988 D1827 -1.20129 0.00000 0.01311 -0.00005 0.01375 -1.18754 D1828 0.00820 -0.00011 0.00790 -0.00046 0.00734 0.01554 D1829 -0.58903 -0.00015 0.01399 0.00115 0.01531 -0.57372 D1830 -2.08528 0.00031 0.05884 -0.00095 0.05827 -2.02701 D1831 -1.82248 -0.00011 0.00702 0.00068 0.00781 -1.81467 D1832 1.99222 -0.00040 0.03321 0.00017 0.03163 2.02385 D1833 1.39498 -0.00044 0.03930 0.00178 0.03960 1.43459 D1834 -0.10126 0.00002 0.08415 -0.00032 0.08257 -0.01870 D1835 0.16154 -0.00040 0.03233 0.00131 0.03210 0.19364 D1836 1.93197 0.00000 0.01164 0.00094 0.01264 1.94461 D1837 0.09091 0.00004 0.01412 0.00095 0.01505 0.10596 D1838 -0.40601 0.00016 0.02237 0.00170 0.02359 -0.38242 D1839 1.67342 0.00001 0.00375 -0.00006 0.00430 1.67772 D1840 1.87112 -0.00010 -0.02730 -0.00360 -0.02945 1.84167 D1841 0.49716 0.00003 0.01456 -0.00020 0.01409 0.51125 D1842 -0.16636 -0.00005 0.02165 -0.00078 0.02124 -0.14512 D1843 -0.66328 0.00007 0.02990 -0.00002 0.02978 -0.63349 D1844 1.41616 -0.00007 0.01128 -0.00179 0.01049 1.42665 D1845 1.61385 -0.00018 -0.01977 -0.00533 -0.02326 1.59059 D1846 0.23989 -0.00006 0.02209 -0.00193 0.02028 0.26017 D1847 -0.94452 0.00003 -0.00278 -0.00023 -0.00314 -0.94765 D1848 -1.44144 0.00015 0.00547 0.00052 0.00541 -1.43603 D1849 0.63800 0.00000 -0.01315 -0.00124 -0.01389 0.62411 D1850 0.83569 -0.00011 -0.04420 -0.00478 -0.04763 0.78806 D1851 -0.53827 0.00002 -0.00234 -0.00139 -0.00409 -0.54236 D1852 1.81437 0.00004 -0.00272 0.00089 -0.00254 1.81184 D1853 1.31746 0.00016 0.00553 0.00165 0.00601 1.32346 D1854 -2.88629 0.00002 -0.01309 -0.00011 -0.01329 -2.89958 D1855 -2.68860 -0.00009 -0.04414 -0.00366 -0.04703 -2.73564 D1856 2.22062 0.00003 -0.00228 -0.00026 -0.00350 2.21713 D1857 0.48599 -0.00004 0.01649 0.00039 0.01679 0.50279 D1858 1.36102 0.00000 0.01125 0.00087 0.01186 1.37288 D1859 0.01524 -0.00003 0.00109 -0.00123 -0.00004 0.01520 D1860 2.17663 -0.00002 0.01571 0.00010 0.01553 2.19216 D1861 -0.88269 -0.00004 0.00822 -0.00025 0.00812 -0.87457 D1862 -0.00766 0.00000 0.00298 0.00022 0.00319 -0.00447 D1863 -1.35344 -0.00003 -0.00717 -0.00187 -0.00872 -1.36216 D1864 0.80795 -0.00002 0.00744 -0.00055 0.00686 0.81481 D1865 0.00510 -0.00009 0.00471 -0.00083 0.00395 0.00905 D1866 0.88013 -0.00005 -0.00053 -0.00036 -0.00098 0.87915 D1867 -0.46565 -0.00008 -0.01068 -0.00245 -0.01289 -0.47854 D1868 1.69574 -0.00007 0.00393 -0.00113 0.00269 1.69843 D1869 -1.71051 0.00000 0.00283 0.00075 0.00379 -1.70673 D1870 -0.83548 0.00004 -0.00241 0.00122 -0.00115 -0.83663 D1871 -2.18126 0.00001 -0.01257 -0.00087 -0.01305 -2.19432 D1872 -0.01988 0.00001 0.00205 0.00045 0.00253 -0.01735 D1873 0.93826 -0.00001 0.00023 0.00115 0.00180 0.94006 D1874 0.17947 -0.00007 -0.02285 -0.00060 -0.02341 0.15606 D1875 -0.08111 -0.00005 -0.01105 -0.00075 -0.01156 -0.09267 D1876 -1.79765 0.00007 0.00447 0.00022 0.00578 -1.79187 D1877 1.42681 -0.00009 -0.01155 0.00053 -0.01028 1.41653 D1878 0.66802 -0.00016 -0.03463 -0.00122 -0.03549 0.63253 D1879 0.40744 -0.00014 -0.02283 -0.00138 -0.02363 0.38380 D1880 -1.30910 -0.00002 -0.00732 -0.00040 -0.00629 -1.31539 D1881 0.48076 0.00006 0.02349 0.00554 0.02827 0.50902 D1882 -0.27803 -0.00001 0.00041 0.00379 0.00305 -0.27498 D1883 -0.53862 0.00002 0.01221 0.00364 0.01491 -0.52371 D1884 -2.25515 0.00013 0.02772 0.00461 0.03225 -2.22290 D1885 -0.87319 0.00015 0.04429 0.00648 0.05037 -0.82281 D1886 -1.63198 0.00009 0.02121 0.00474 0.02516 -1.60682 D1887 -1.89256 0.00011 0.03301 0.00458 0.03702 -1.85554 D1888 2.67409 0.00022 0.04852 0.00556 0.05436 2.72845 D1889 -0.68025 0.00008 0.01996 0.00386 0.02369 -0.65656 D1890 -1.43904 0.00002 -0.00312 0.00211 -0.00152 -1.44056 D1891 -1.69962 0.00004 0.00868 0.00196 0.01034 -1.68929 D1892 2.86702 0.00015 0.02419 0.00293 0.02768 2.89470 D1893 1.42758 -0.00005 0.00076 0.00085 0.00193 1.42951 D1894 0.00904 -0.00002 -0.01015 -0.00145 -0.01163 -0.00258 D1895 0.51966 -0.00007 -0.02083 -0.00246 -0.02335 0.49631 D1896 -0.22165 -0.00004 -0.01057 -0.00099 -0.01153 -0.23318 D1897 0.94253 0.00000 -0.00590 0.00009 -0.00569 0.93685 D1898 -1.64813 -0.00004 0.01180 0.00124 0.01280 -1.63533 D1899 -1.40597 0.00005 0.00279 0.00100 0.00382 -1.40214 D1900 -1.53332 0.00001 0.00427 0.00022 0.00392 -1.52940 D1901 -1.02271 -0.00004 -0.00640 -0.00078 -0.00780 -1.03051 D1902 -1.76402 -0.00001 0.00386 0.00069 0.00402 -1.76000 D1903 -0.59983 0.00003 0.00852 0.00176 0.00986 -0.58997 D1904 3.09269 0.00000 0.02622 0.00292 0.02835 3.12104 D1905 -2.94833 0.00008 0.01721 0.00268 0.01937 -2.92896 D1906 -1.72947 0.00003 0.00355 0.00149 0.00494 -1.72453 D1907 -1.21886 -0.00002 -0.00712 0.00049 -0.00678 -1.22564 D1908 -1.96017 0.00001 0.00314 0.00196 0.00504 -1.95513 D1909 -0.79598 0.00006 0.00781 0.00303 0.01088 -0.78510 D1910 2.89654 0.00002 0.02550 0.00418 0.02937 2.92591 D1911 3.13870 0.00010 0.01649 0.00395 0.02039 -3.12409 D1912 -0.40928 -0.00004 -0.01891 -0.00451 -0.02252 -0.43180 D1913 0.10133 -0.00009 -0.02958 -0.00551 -0.03424 0.06709 D1914 -0.63998 -0.00006 -0.01933 -0.00405 -0.02242 -0.66240 D1915 0.52421 -0.00001 -0.01466 -0.00297 -0.01658 0.50763 D1916 -2.06645 -0.00005 0.00304 -0.00182 0.00191 -2.06455 D1917 -1.82429 0.00003 -0.00597 -0.00205 -0.00707 -1.83136 D1918 0.52656 -0.00008 -0.02530 -0.00391 -0.02951 0.49704 D1919 1.03717 -0.00013 -0.03598 -0.00491 -0.04123 0.99594 D1920 0.29586 -0.00011 -0.02572 -0.00345 -0.02941 0.26645 D1921 1.46005 -0.00006 -0.02105 -0.00237 -0.02357 1.43647 D1922 -1.13061 -0.00010 -0.00335 -0.00122 -0.00509 -1.13570 D1923 -0.88845 -0.00002 -0.01236 -0.00145 -0.01406 -0.90251 D1924 -0.96653 -0.00001 0.00142 0.00057 0.00144 -0.96509 D1925 0.17637 0.00010 0.02650 0.00335 0.03041 0.20678 D1926 -0.50100 -0.00002 0.00844 0.00094 0.00833 -0.49267 D1927 -0.01414 0.00003 0.00793 0.00155 0.00927 -0.00487 D1928 1.38086 0.00000 -0.00135 -0.00004 -0.00173 1.37912 D1929 1.59564 0.00004 0.01549 0.00286 0.01763 1.61327 D1930 -0.50172 -0.00003 -0.00986 0.00042 -0.00939 -0.51112 D1931 0.64117 0.00008 0.01521 0.00321 0.01958 0.66075 D1932 -0.03620 -0.00004 -0.00285 0.00080 -0.00250 -0.03870 D1933 0.45066 0.00001 -0.00335 0.00141 -0.00156 0.44910 D1934 1.84566 -0.00003 -0.01264 -0.00019 -0.01256 1.83310 D1935 2.06045 0.00002 0.00420 0.00272 0.00680 2.06724 D1936 -1.47295 0.00002 0.01353 0.00294 0.01561 -1.45734 D1937 -0.33005 0.00013 0.03860 0.00572 0.04458 -0.28547 D1938 -1.00742 0.00001 0.02054 0.00331 0.02250 -0.98492 D1939 -0.52057 0.00007 0.02004 0.00392 0.02344 -0.49712 D1940 0.87444 0.00003 0.01075 0.00233 0.01244 0.88688 D1941 1.08922 0.00007 0.02759 0.00523 0.03180 1.12102 D1942 0.60566 -0.00008 -0.01533 -0.00232 -0.01747 0.58819 D1943 1.74855 0.00003 0.00974 0.00046 0.01150 1.76005 D1944 1.07118 -0.00009 -0.00832 -0.00195 -0.01058 1.06060 D1945 1.55804 -0.00003 -0.00882 -0.00134 -0.00963 1.54840 D1946 2.95304 -0.00007 -0.01811 -0.00293 -0.02064 2.93240 D1947 -3.11536 -0.00003 -0.00127 -0.00003 -0.00128 -3.11664 D1948 0.76704 -0.00008 -0.00608 -0.00151 -0.00780 0.75924 D1949 1.90994 0.00003 0.01899 0.00127 0.02117 1.93111 D1950 1.23257 -0.00009 0.00093 -0.00114 -0.00091 1.23166 D1951 1.71942 -0.00004 0.00043 -0.00053 0.00003 1.71946 D1952 3.11443 -0.00007 -0.00886 -0.00212 -0.01097 3.10346 D1953 -2.95397 -0.00003 0.00799 0.00078 0.00839 -2.94558 D1954 0.76933 -0.00012 -0.01714 -0.00173 -0.01910 0.75023 D1955 1.42033 -0.00001 -0.01342 -0.00056 -0.01408 1.40624 D1956 0.82501 -0.00012 -0.01037 -0.00151 -0.01193 0.81308 D1957 1.47601 -0.00001 -0.00664 -0.00035 -0.00691 1.46910 D1958 -0.43051 -0.00014 -0.01140 -0.00212 -0.01374 -0.44424 D1959 0.22049 -0.00003 -0.00768 -0.00096 -0.00872 0.21177 D1960 -1.08714 -0.00016 -0.00199 -0.00219 -0.00374 -1.09087 D1961 -0.43614 -0.00005 0.00173 -0.00103 0.00128 -0.43486 D1962 -0.76965 -0.00013 -0.01294 -0.00238 -0.01532 -0.78497 D1963 -0.11865 -0.00003 -0.00921 -0.00122 -0.01030 -0.12895 D1964 -1.53570 -0.00009 -0.01037 -0.00174 -0.01201 -1.54770 D1965 -0.88470 0.00002 -0.00664 -0.00058 -0.00699 -0.89169 D1966 -1.50323 -0.00013 -0.00412 -0.00248 -0.00673 -1.50997 D1967 -1.81499 -0.00007 0.00682 -0.00115 0.00558 -1.80941 D1968 -0.92976 -0.00010 0.00152 -0.00162 -0.00022 -0.92998 D1969 0.24984 -0.00013 -0.00556 -0.00290 -0.00843 0.24141 D1970 0.91735 -0.00005 -0.00276 -0.00132 -0.00392 0.91343 D1971 -0.25163 -0.00006 -0.00367 -0.00173 -0.00576 -0.25739 D1972 -0.56339 0.00000 0.00727 -0.00040 0.00656 -0.55683 D1973 0.32184 -0.00003 0.00197 -0.00088 0.00075 0.32259 D1974 1.50144 -0.00006 -0.00511 -0.00216 -0.00745 1.49399 D1975 2.16896 0.00002 -0.00231 -0.00057 -0.00295 2.16601 D1976 -1.29502 -0.00007 -0.00138 -0.00131 -0.00285 -1.29787 D1977 -1.60678 -0.00001 0.00957 0.00002 0.00947 -1.59731 D1978 -0.72155 -0.00004 0.00426 -0.00045 0.00366 -0.71789 D1979 0.45805 -0.00007 -0.00282 -0.00173 -0.00454 0.45351 D1980 1.12557 0.00001 -0.00002 -0.00015 -0.00004 1.12553 D1981 0.79238 -0.00010 -0.00286 -0.00178 -0.00487 0.78752 D1982 0.48062 -0.00004 0.00808 -0.00044 0.00745 0.48807 D1983 1.36585 -0.00006 0.00278 -0.00092 0.00164 1.36750 D1984 2.54545 -0.00010 -0.00430 -0.00220 -0.00656 2.53889 D1985 -3.07022 -0.00002 -0.00150 -0.00062 -0.00205 -3.07227 D1986 0.29464 -0.00004 -0.00021 -0.00075 -0.00105 0.29359 D1987 -0.01712 0.00002 0.01073 0.00058 0.01126 -0.00585 D1988 0.86812 -0.00001 0.00543 0.00011 0.00546 0.87357 D1989 2.04771 -0.00004 -0.00165 -0.00117 -0.00274 2.04497 D1990 2.71523 0.00004 0.00115 0.00041 0.00176 2.71699 D1991 -2.71265 -0.00003 0.00808 -0.00054 0.00762 -2.70503 D1992 -1.47271 -0.00007 -0.00473 -0.00181 -0.00667 -1.47938 D1993 -3.05386 -0.00008 0.01537 -0.00080 0.01542 -3.03845 D1994 1.81194 -0.00003 0.02272 0.00147 0.02556 1.83749 D1995 -1.57620 -0.00001 0.00967 -0.00004 0.00989 -1.56630 D1996 0.75345 0.00002 0.00960 0.00067 0.01012 0.76357 D1997 -3.13595 0.00002 -0.00613 0.00000 -0.00630 3.14093 D1998 2.40260 -0.00004 -0.01367 -0.00081 -0.01468 2.38792 D1999 1.55209 -0.00002 0.00402 -0.00043 0.00333 1.55543 D2000 1.59957 -0.00007 -0.00945 -0.00252 -0.01221 1.58736 D2001 -0.00624 0.00001 0.01006 0.00074 0.01060 0.00436 D2002 2.38755 0.00001 -0.00567 0.00007 -0.00582 2.38172 D2003 1.64291 -0.00005 -0.01321 -0.00074 -0.01420 1.62871 D2004 0.79240 -0.00004 0.00448 -0.00036 0.00381 0.79622 D2005 0.83989 -0.00008 -0.00899 -0.00245 -0.01173 0.82815 D2006 -2.38913 0.00004 0.00981 0.00075 0.01061 -2.37852 D2007 0.00465 0.00004 -0.00592 0.00008 -0.00582 -0.00116 D2008 -0.73998 -0.00002 -0.01347 -0.00073 -0.01419 -0.75418 D2009 -1.59049 -0.00001 0.00422 -0.00036 0.00382 -1.58667 D2010 -1.54301 -0.00005 -0.00925 -0.00244 -0.01173 -1.55474 D2011 -1.62841 0.00004 0.01043 0.00078 0.01119 -1.61722 D2012 0.76537 0.00004 -0.00530 0.00011 -0.00524 0.76014 D2013 0.02074 -0.00002 -0.01284 -0.00070 -0.01361 0.00713 D2014 -0.82977 0.00000 0.00485 -0.00032 0.00440 -0.82537 D2015 -0.78229 -0.00005 -0.00862 -0.00241 -0.01115 -0.79344 D2016 -0.79083 0.00004 0.01443 0.00118 0.01566 -0.77517 D2017 1.60295 0.00004 -0.00130 0.00051 -0.00076 1.60219 D2018 0.85832 -0.00002 -0.00885 -0.00030 -0.00914 0.84917 D2019 0.00781 0.00000 0.00884 0.00008 0.00887 0.01668 D2020 0.05529 -0.00005 -0.00463 -0.00201 -0.00668 0.04861 D2021 -0.79865 0.00006 0.01684 0.00149 0.01823 -0.78041 D2022 1.59514 0.00006 0.00111 0.00082 0.00181 1.59695 D2023 0.85050 -0.00001 -0.00643 0.00001 -0.00657 0.84393 D2024 0.00000 0.00001 0.01125 0.00039 0.01144 0.01144 D2025 0.04748 -0.00004 -0.00222 -0.00170 -0.00411 0.04337 D2026 -0.80128 -0.00005 0.00077 0.00035 0.00112 -0.80016 D2027 0.22975 -0.00004 0.00219 -0.00107 0.00105 0.23080 D2028 3.02166 -0.00006 -0.00219 -0.00088 -0.00312 3.01855 D2029 -2.41173 0.00000 0.01138 0.00062 0.01215 -2.39958 D2030 -1.49093 -0.00003 0.00250 0.00096 0.00346 -1.48746 D2031 -1.53674 0.00002 0.01608 0.00310 0.01905 -1.51769 D2032 0.88893 -0.00005 -0.00349 -0.00302 -0.00637 0.88256 D2033 2.46534 -0.00007 -0.01742 -0.00224 -0.02062 2.44472 D2034 1.28111 -0.00009 -0.01548 -0.00297 -0.01824 1.26287 D2035 -0.00568 0.00001 0.00151 0.00087 0.00241 -0.00326 D2036 1.02535 0.00002 0.00294 -0.00055 0.00235 1.02769 D2037 -2.46592 0.00000 -0.00145 -0.00036 -0.00182 -2.46774 D2038 -1.61613 0.00006 0.01212 0.00114 0.01345 -1.60269 D2039 -0.69533 0.00003 0.00325 0.00148 0.00476 -0.69057 D2040 -0.74114 0.00008 0.01682 0.00363 0.02035 -0.72079 D2041 1.68453 0.00001 -0.00274 -0.00250 -0.00507 1.67946 D2042 -3.02225 -0.00001 -0.01667 -0.00172 -0.01932 -3.04156 D2043 2.07671 -0.00003 -0.01473 -0.00245 -0.01694 2.05977 D2044 2.55653 0.00001 0.00029 0.00158 0.00201 2.55853 D2045 -2.69564 0.00002 0.00171 0.00016 0.00194 -2.69370 D2046 0.09628 0.00000 -0.00267 0.00035 -0.00223 0.09406 D2047 0.94607 0.00006 0.01090 0.00185 0.01304 0.95911 D2048 1.86688 0.00004 0.00203 0.00219 0.00435 1.87123 D2049 1.82106 0.00008 0.01560 0.00433 0.01994 1.84100 D2050 -2.03645 0.00002 -0.00397 -0.00179 -0.00548 -2.04193 D2051 -0.46004 -0.00001 -0.01789 -0.00101 -0.01973 -0.47977 D2052 -1.64427 -0.00003 -0.01596 -0.00174 -0.01735 -1.66162 D2053 1.73838 -0.00003 0.00101 0.00115 0.00224 1.74061 D2054 2.76940 -0.00001 0.00243 -0.00027 0.00217 2.77157 D2055 -0.72187 -0.00004 -0.00195 -0.00008 -0.00199 -0.72386 D2056 0.12792 0.00003 0.01162 0.00142 0.01327 0.14119 D2057 1.04873 0.00000 0.00274 0.00176 0.00458 1.05331 D2058 1.00291 0.00004 0.01632 0.00390 0.02017 1.02309 D2059 -2.85460 -0.00002 -0.00325 -0.00222 -0.00525 -2.85984 D2060 -1.27819 -0.00005 -0.01718 -0.00144 -0.01949 -1.29768 D2061 -2.46242 -0.00006 -0.01524 -0.00218 -0.01712 -2.47954 D2062 0.83894 -0.00003 -0.00494 0.00015 -0.00475 0.83420 D2063 1.86997 -0.00002 -0.00352 -0.00127 -0.00481 1.86516 D2064 -1.62130 -0.00004 -0.00790 -0.00108 -0.00898 -1.63028 D2065 -0.77151 0.00002 0.00567 0.00042 0.00629 -0.76522 D2066 0.14929 -0.00001 -0.00320 0.00076 -0.00240 0.14690 D2067 0.10348 0.00004 0.01037 0.00290 0.01319 0.11667 D2068 2.52915 -0.00002 -0.00920 -0.00322 -0.01223 2.51692 D2069 -2.17762 -0.00005 -0.02312 -0.00244 -0.02648 -2.20410 D2070 2.92133 -0.00007 -0.02119 -0.00317 -0.02410 2.89723 D2071 -0.74361 -0.00011 -0.01402 -0.00342 -0.01771 -0.76132 D2072 -2.58310 -0.00003 0.00443 0.00072 0.00500 -2.57810 D2073 2.90179 -0.00007 0.00323 0.00014 0.00344 2.90524 D2074 -1.56546 -0.00003 -0.02157 -0.00405 -0.02528 -1.59074 D2075 0.04714 -0.00005 -0.01320 -0.00294 -0.01641 0.03073 D2076 -1.79235 0.00003 0.00525 0.00120 0.00631 -1.78605 D2077 -2.59064 -0.00001 0.00404 0.00062 0.00475 -2.58589 D2078 -0.77471 0.00003 -0.02076 -0.00357 -0.02398 -0.79869 D2079 2.60909 -0.00005 -0.01430 -0.00222 -0.01665 2.59243 D2080 0.76959 0.00003 0.00415 0.00192 0.00606 0.77565 D2081 -0.02870 0.00000 0.00295 0.00134 0.00450 -0.02419 D2082 1.78724 0.00004 -0.02185 -0.00284 -0.02423 1.76301 D2083 1.80682 -0.00008 -0.01262 -0.00245 -0.01522 1.79160 D2084 -0.03268 0.00000 0.00583 0.00169 0.00749 -0.02518 D2085 -0.83096 -0.00004 0.00463 0.00112 0.00593 -0.82503 D2086 0.98497 0.00000 -0.02017 -0.00307 -0.02279 0.96218 D2087 0.87871 -0.00009 -0.02130 -0.00394 -0.02559 0.85312 D2088 -0.96078 -0.00001 -0.00285 0.00020 -0.00288 -0.96366 D2089 -1.75907 -0.00005 -0.00406 -0.00037 -0.00443 -1.76350 D2090 0.05687 -0.00001 -0.02886 -0.00456 -0.03316 0.02370 D2091 -0.51229 -0.00001 0.00137 -0.00015 0.00149 -0.51080 D2092 -1.65921 -0.00005 0.00216 -0.00057 0.00170 -1.65751 D2093 -2.71811 -0.00002 0.00416 0.00082 0.00490 -2.71321 D2094 -1.47935 0.00007 -0.00693 -0.00015 -0.00679 -1.48614 D2095 2.92408 -0.00003 0.00138 -0.00076 0.00057 2.92465 D2096 0.00764 0.00002 -0.00370 -0.00041 -0.00380 0.00383 D2097 -1.13928 -0.00002 -0.00291 -0.00083 -0.00359 -1.14287 D2098 -2.19818 0.00002 -0.00091 0.00056 -0.00039 -2.19858 D2099 -0.95942 0.00011 -0.01199 -0.00041 -0.01208 -0.97150 D2100 -2.83918 0.00001 -0.00369 -0.00102 -0.00472 -2.84390 D2101 2.84344 0.00003 -0.00067 0.00080 0.00035 2.84379 D2102 1.69652 -0.00001 0.00012 0.00039 0.00057 1.69708 D2103 0.63761 0.00002 0.00212 0.00178 0.00376 0.64138 D2104 1.87638 0.00011 -0.00896 0.00081 -0.00793 1.86845 D2105 -0.00338 0.00001 -0.00066 0.00020 -0.00057 -0.00395 D2106 2.19889 -0.00001 -0.00137 0.00042 -0.00076 2.19813 D2107 1.05197 -0.00005 -0.00058 0.00001 -0.00055 1.05142 D2108 -0.00694 -0.00001 0.00142 0.00140 0.00265 -0.00429 D2109 1.23183 0.00007 -0.00967 0.00043 -0.00904 1.22279 D2110 -0.64793 -0.00002 -0.00136 -0.00018 -0.00168 -0.64961 D2111 1.00664 -0.00009 -0.03184 -0.00386 -0.03646 0.97018 D2112 -0.14028 -0.00013 -0.03105 -0.00427 -0.03625 -0.17653 D2113 -1.19918 -0.00009 -0.02905 -0.00288 -0.03306 -1.23224 D2114 0.03958 -0.00001 -0.04014 -0.00386 -0.04474 -0.00516 D2115 -1.84018 -0.00010 -0.03183 -0.00447 -0.03739 -1.87756 D2116 1.14514 0.00002 -0.00338 0.00003 -0.00309 1.14205 D2117 -0.00178 -0.00002 -0.00259 -0.00038 -0.00288 -0.00466 D2118 -1.06068 0.00001 -0.00059 0.00101 0.00032 -1.06036 D2119 0.17808 0.00010 -0.01168 0.00004 -0.01137 0.16671 D2120 -1.70168 0.00000 -0.00337 -0.00057 -0.00401 -1.70569 D2121 1.56066 0.00001 0.00355 0.00010 0.00383 1.56449 D2122 -0.27896 0.00004 -0.01324 0.00049 -0.01212 -0.29109 D2123 -1.06382 -0.00004 -0.01361 -0.00072 -0.01404 -1.07786 D2124 -1.91346 -0.00008 -0.00899 -0.00105 -0.00982 -1.92328 D2125 -1.74252 -0.00002 0.00236 0.00056 0.00317 -1.73936 D2126 -1.20529 0.00007 0.00389 0.00571 0.00932 -1.19596 D2127 0.07094 -0.00004 -0.00906 -0.00007 -0.00890 0.06204 D2128 1.13319 0.00000 -0.02716 -0.00143 -0.02786 1.10533 D2129 0.60420 0.00008 -0.01040 0.00062 -0.00947 0.59473 D2130 -0.18065 0.00000 -0.01077 -0.00058 -0.01139 -0.19204 D2131 -1.03029 -0.00004 -0.00615 -0.00092 -0.00717 -1.03746 D2132 -0.85936 0.00002 0.00520 0.00069 0.00582 -0.85354 D2133 -0.32212 0.00011 0.00673 0.00585 0.01198 -0.31015 D2134 0.95410 0.00000 -0.00622 0.00006 -0.00624 0.94786 D2135 2.01635 0.00004 -0.02432 -0.00130 -0.02520 1.99115 D2136 1.57500 -0.00008 -0.01453 0.00007 -0.01395 1.56105 D2137 0.79014 -0.00016 -0.01490 -0.00114 -0.01587 0.77428 D2138 -0.05950 -0.00020 -0.01028 -0.00147 -0.01165 -0.07115 D2139 0.11144 -0.00014 0.00107 0.00014 0.00134 0.11278 D2140 0.64867 -0.00005 0.00260 0.00529 0.00750 0.65617 D2141 1.92490 -0.00016 -0.01035 -0.00050 -0.01072 1.91418 D2142 2.98715 -0.00013 -0.02845 -0.00186 -0.02968 2.95747 D2143 -0.94380 0.00000 0.01172 -0.00309 0.00848 -0.93532 D2144 -0.82606 0.00002 0.01672 0.00166 0.01851 -0.80755 D2145 0.47049 -0.00001 0.02742 0.00011 0.02707 0.49756 D2146 0.79595 -0.00001 0.01445 0.00091 0.01537 0.81132 D2147 1.13867 -0.00005 0.01312 -0.00067 0.01248 1.15114 D2148 1.56967 -0.00004 0.00696 -0.00086 0.00590 1.57558 D2149 -1.47445 0.00002 0.01052 0.00108 0.01169 -1.46276 D2150 -0.17790 -0.00001 0.02123 -0.00048 0.02025 -0.15765 D2151 0.14756 0.00000 0.00826 0.00033 0.00855 0.15611 D2152 0.49028 -0.00004 0.00693 -0.00126 0.00566 0.49593 D2153 0.92129 -0.00004 0.00077 -0.00145 -0.00092 0.92037 D2154 0.14704 0.00003 0.01320 0.00158 0.01501 0.16205 D2155 1.00020 0.00007 0.02000 0.00186 0.02172 1.02191 D2156 -0.95858 0.00000 -0.00920 0.00065 -0.00865 -0.96723 D2157 -2.05553 -0.00009 -0.03435 0.00564 -0.02844 -2.08397 D2158 0.82909 0.00001 0.00818 0.00029 0.00834 0.83743 D2159 -0.80433 0.00002 0.01787 0.00118 0.01942 -0.78491 D2160 0.04883 0.00006 0.02468 0.00145 0.02613 0.07495 D2161 -1.90995 -0.00001 -0.00452 0.00025 -0.00424 -1.91419 D2162 -3.00690 -0.00010 -0.02967 0.00524 -0.02403 -3.03093 D2163 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0.01701 -0.00236 0.01467 -1.83978 D2865 -1.70777 0.00000 0.00995 0.00034 0.01055 -1.69722 D2866 -0.81690 0.00009 -0.05128 -0.01074 -0.06178 -0.87869 D2867 2.04009 0.00006 -0.06433 -0.01167 -0.07598 1.96411 D2868 1.39874 0.00004 -0.05892 -0.01227 -0.07079 1.32795 D2869 0.19481 -0.00011 -0.04680 -0.01398 -0.06069 0.13413 D2870 0.34149 0.00006 -0.05386 -0.01128 -0.06480 0.27669 D2871 1.79298 -0.00003 0.00099 0.00008 0.00150 1.79448 D2872 0.21755 -0.00010 -0.02589 -0.00183 -0.02701 0.19054 D2873 -0.41552 -0.00007 -0.03787 -0.00318 -0.04040 -0.45592 D2874 1.46939 -0.00001 0.00229 0.00055 0.00306 1.47245 D2875 0.83632 0.00002 -0.00970 -0.00080 -0.01034 0.82598 D2876 -0.13687 -0.00004 -0.00874 -0.00077 -0.00945 -0.14632 D2877 -0.76994 0.00000 -0.02072 -0.00213 -0.02285 -0.79278 D2878 -0.46292 -0.00004 -0.01029 0.00003 -0.01026 -0.47317 D2879 -1.09599 0.00000 -0.02227 -0.00133 -0.02365 -1.11964 D2880 -0.90940 0.00000 0.00291 0.00155 0.00439 -0.90501 D2881 -1.54247 0.00004 -0.00907 0.00020 -0.00901 -1.55147 D2882 1.79461 -0.00007 -0.00547 -0.00023 -0.00572 1.78889 D2883 1.16153 -0.00003 -0.01746 -0.00158 -0.01911 1.14242 D2884 -1.48106 -0.00011 -0.00764 -0.00180 -0.00992 -1.49099 D2885 0.02056 -0.00005 -0.01048 -0.00144 -0.01220 0.00837 D2886 0.80620 -0.00003 -0.01241 -0.00132 -0.01410 0.79211 D2887 1.63542 -0.00003 -0.00817 -0.00100 -0.00938 1.62604 D2888 0.79760 -0.00003 -0.01119 -0.00120 -0.01288 0.78472 D2889 2.40111 -0.00009 -0.01208 -0.00165 -0.01384 2.38727 D2890 -0.76505 -0.00005 -0.01447 -0.00144 -0.01573 -0.78079 D2891 0.02059 -0.00004 -0.01639 -0.00131 -0.01764 0.00295 D2892 0.84981 -0.00004 -0.01216 -0.00100 -0.01292 0.83689 D2893 0.01199 -0.00003 -0.01517 -0.00120 -0.01642 -0.00444 D2894 1.61550 -0.00010 -0.01607 -0.00165 -0.01737 1.59812 D2895 -1.63310 0.00001 0.01183 0.00077 0.01246 -1.62064 D2896 -0.84746 0.00003 0.00991 0.00089 0.01056 -0.83690 D2897 -0.01824 0.00003 0.01414 0.00121 0.01528 -0.00296 D2898 -0.85607 0.00003 0.01113 0.00101 0.01177 -0.84429 D2899 0.74744 -0.00003 0.01023 0.00056 0.01082 0.75827 D2900 -0.81215 0.00003 0.00650 0.00176 0.00827 -0.80387 D2901 -0.02650 0.00005 0.00457 0.00189 0.00637 -0.02013 D2902 0.80272 0.00005 0.00881 0.00220 0.01109 0.81381 D2903 -0.03511 0.00005 0.00579 0.00200 0.00759 -0.02752 D2904 1.56840 -0.00001 0.00490 0.00155 0.00664 1.57504 D2905 -2.39608 -0.00003 0.01409 0.00154 0.01560 -2.38048 D2906 -1.61044 -0.00002 0.01216 0.00166 0.01370 -1.59674 D2907 -0.78122 -0.00001 0.01640 0.00198 0.01842 -0.76280 D2908 -1.61904 -0.00001 0.01338 0.00178 0.01491 -1.60413 D2909 -0.01553 -0.00008 0.01249 0.00132 0.01396 -0.00157 D2910 -0.21032 -0.00001 0.00556 -0.00105 0.00435 -0.20598 D2911 -1.45980 -0.00008 -0.00662 -0.00206 -0.00894 -1.46874 D2912 0.89454 -0.00001 0.00284 -0.00119 0.00171 0.89625 D2913 0.44588 0.00004 0.00045 -0.00057 0.00035 0.44623 D2914 0.12533 0.00001 0.00674 0.00035 0.00711 0.13244 D2915 -1.77771 -0.00006 -0.00320 -0.00219 -0.00529 -1.78300 D2916 0.43095 0.00009 0.00617 -0.00024 0.00558 0.43653 D2917 -0.81852 0.00002 -0.00602 -0.00124 -0.00771 -0.82624 D2918 1.53582 0.00009 0.00344 -0.00037 0.00293 1.53875 D2919 1.08716 0.00013 0.00105 0.00025 0.00158 1.08874 D2920 0.76660 0.00010 0.00734 0.00117 0.00834 0.77494 D2921 -1.13643 0.00004 -0.00260 -0.00137 -0.00406 -1.14049 D2922 1.55679 0.00000 0.00807 0.00033 0.00810 1.56489 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.138522 0.001800 NO RMS Displacement 0.008322 0.001200 NO Predicted change in Energy=-1.357456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.163934 4.172550 0.663105 2 34 0 1.418467 4.649465 1.111095 3 48 0 1.493023 4.915132 -1.657858 4 48 0 1.275995 1.983139 1.738681 5 34 0 4.305616 5.232195 -1.799961 6 34 0 5.396632 2.067265 1.827599 7 48 0 4.184978 2.871778 -3.052885 8 48 0 4.816688 -0.033528 -0.011559 9 34 0 1.444240 3.046707 -3.735338 10 34 0 2.008239 -0.039347 -0.027067 11 48 0 1.271635 0.493813 -2.688142 12 34 0 5.431390 0.498859 -2.722214 13 48 0 4.149609 -1.525262 -3.977222 14 34 0 5.394103 -2.655600 0.889086 15 34 0 1.442395 -1.374830 -4.643551 16 48 0 1.267529 -2.609262 0.855583 17 48 0 1.477302 -3.861388 -3.374350 18 34 0 1.389109 -4.787707 -0.745370 19 34 0 4.319554 -4.208822 -3.658769 20 48 0 4.130234 -4.175761 -0.963330 21 48 0 4.117068 -2.664763 3.267762 22 34 0 1.402517 -3.305895 3.518196 23 48 0 1.468751 -1.012906 5.105717 24 34 0 4.283172 -1.078447 5.438263 25 48 0 4.149047 1.222013 4.055150 26 34 0 1.425721 1.714826 4.488734 27 48 0 -1.521561 4.619581 0.760994 28 34 0 -4.329209 4.814084 1.082858 29 48 0 -4.208676 4.610579 -1.559463 30 48 0 -4.502951 2.170545 1.882939 31 34 0 -1.324453 5.509484 -1.843996 32 34 0 -1.511636 1.971690 1.685906 33 48 0 -1.497681 3.223288 -3.372636 34 48 0 -2.081821 -0.019331 -0.028663 35 34 0 -4.344352 3.173582 -3.767267 36 34 0 -4.923822 0.023664 -0.002264 37 48 0 -4.509790 0.605729 -2.775378 38 34 0 -1.533698 0.500987 -2.621468 39 48 0 -1.679444 -1.675555 -4.328642 40 34 0 -1.537054 -2.515713 0.830750 41 34 0 -4.460876 -1.440861 -4.658004 42 48 0 -4.507973 -2.657341 0.933185 43 48 0 -4.358449 -3.613490 -3.168481 44 34 0 -4.418378 -4.811997 -0.822449 45 34 0 -1.384045 -4.324073 -3.813979 46 48 0 -1.633759 -4.516963 -1.110672 47 48 0 -1.554058 -2.928934 3.613440 48 34 0 -4.363369 -3.297248 3.604200 49 48 0 -4.238857 -0.925582 4.773061 50 34 0 -1.369345 -1.124579 5.689623 51 48 0 -1.542162 1.356099 4.477823 52 34 0 -4.342486 1.728176 4.613282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055433 0.0049805 0.0049766 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9061.3119235377 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31711 LenP2D= 65885. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94424050 A.U. after 13 cycles Convg = 0.7169D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31711 LenP2D= 65885. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000798914 0.001122116 -0.000157851 2 34 -0.001399886 -0.000991410 -0.002047530 3 48 0.001538147 -0.000564371 0.001447812 4 48 -0.001261042 0.000700090 0.000380579 5 34 -0.000637109 -0.002270360 -0.001662997 6 34 0.001493877 -0.000127701 0.000005401 7 48 -0.000085444 0.001927638 0.000238994 8 48 -0.000084624 -0.000174156 -0.001685096 9 34 -0.000475554 0.002345087 0.000582161 10 34 0.000170299 0.000880053 0.000437759 11 48 -0.001679796 -0.002556208 0.000272762 12 34 0.000185619 -0.001283759 0.000326966 13 48 -0.001370950 0.001464844 -0.000833560 14 34 -0.000549930 0.000384805 0.000745409 15 34 0.000359980 0.001290957 0.000425928 16 48 -0.000725018 -0.004113932 0.000867769 17 48 0.002378179 0.001925309 0.000782637 18 34 0.000789067 0.002010457 -0.001003985 19 34 -0.001609345 -0.001714750 0.002186339 20 48 0.002063492 -0.000947821 -0.001013029 21 48 0.000208600 -0.000738367 -0.001759308 22 34 0.001316123 0.001557287 0.000950771 23 48 -0.000988507 -0.000893285 0.001157377 24 34 -0.000572655 0.000510402 -0.000986096 25 48 -0.000022011 0.000939635 -0.000239723 26 34 0.001435112 -0.000615674 0.001839763 27 48 0.000883590 0.000140031 0.000608199 28 34 0.000024539 0.000073707 0.000299125 29 48 -0.001433151 -0.000499793 -0.000601727 30 48 -0.000157035 -0.000451279 -0.000597327 31 34 0.000582202 0.000569740 -0.000176112 32 34 -0.003435836 0.000268497 0.000630077 33 48 0.000573647 -0.000057976 0.001517166 34 48 -0.000147098 -0.000488991 0.001846477 35 34 0.000413338 0.000287699 -0.001698221 36 34 -0.000720118 -0.000451454 0.000725658 37 48 0.001413135 0.000462962 0.001584986 38 34 -0.000448561 -0.001342780 -0.000881069 39 48 0.001463089 -0.000169436 -0.002224884 40 34 -0.000217774 -0.001016557 -0.000811033 41 34 0.000649703 -0.000747263 0.000728983 42 48 0.000504052 0.001453169 0.001508368 43 48 -0.000267318 -0.000125987 -0.000451215 44 34 -0.000815994 0.000250774 0.001089776 45 34 0.000969294 0.001292018 -0.001049683 46 48 -0.001340339 0.000563076 -0.001288484 47 48 -0.000588860 -0.000177438 -0.000071908 48 34 -0.001150857 0.000364623 0.000374576 49 48 0.000846852 -0.001402882 -0.000815779 50 34 0.000720332 -0.000475183 -0.000917056 51 48 0.001889091 0.000673143 -0.000453045 52 34 0.000112368 0.000940696 -0.000135099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113932 RMS 0.001138626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001310971 RMS 0.000106652 Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 DE= -1.48D-03 DEPred=-1.36D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 1.10D+00 DXNew= 5.0454D+00 3.3124D+00 Trust test= 1.09D+00 RLast= 1.10D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00202 0.00480 0.00741 0.00879 0.01027 Eigenvalues --- 0.01209 0.01263 0.01342 0.01375 0.01396 Eigenvalues --- 0.01454 0.01553 0.01581 0.01688 0.01766 Eigenvalues --- 0.01774 0.01897 0.01993 0.02019 0.02033 Eigenvalues --- 0.02073 0.02122 0.02187 0.02240 0.02266 Eigenvalues --- 0.02319 0.02356 0.02392 0.02446 0.02543 Eigenvalues --- 0.02574 0.02666 0.02700 0.02718 0.02817 Eigenvalues --- 0.02921 0.02969 0.03034 0.03147 0.03275 Eigenvalues --- 0.03334 0.03372 0.03419 0.03507 0.03531 Eigenvalues --- 0.03620 0.03713 0.03748 0.03809 0.03842 Eigenvalues --- 0.03878 0.03943 0.04017 0.04086 0.04372 Eigenvalues --- 0.04427 0.04615 0.04651 0.04729 0.04768 Eigenvalues --- 0.04890 0.05065 0.05084 0.05165 0.05312 Eigenvalues --- 0.05373 0.05568 0.05730 0.05913 0.05981 Eigenvalues --- 0.06260 0.06280 0.06450 0.06711 0.06768 Eigenvalues --- 0.07032 0.07689 0.08014 0.09194 0.09939 Eigenvalues --- 0.11275 0.11883 0.12365 0.12776 0.13245 Eigenvalues --- 0.13810 0.13919 0.14136 0.14296 0.14445 Eigenvalues --- 0.15083 0.15118 0.15441 0.15942 0.16272 Eigenvalues --- 0.16641 0.16862 0.17126 0.17462 0.17612 Eigenvalues --- 0.18137 0.18322 0.18772 0.19053 0.19336 Eigenvalues --- 0.19588 0.19883 0.20219 0.20571 0.20690 Eigenvalues --- 0.20839 0.21317 0.21783 0.21894 0.22080 Eigenvalues --- 0.22237 0.22363 0.22901 0.23249 0.23415 Eigenvalues --- 0.24074 0.24236 0.24363 0.24605 0.24862 Eigenvalues --- 0.25179 0.25545 0.25695 0.26145 0.26701 Eigenvalues --- 0.26741 0.26918 0.27390 0.27686 0.28182 Eigenvalues --- 0.28673 0.29012 0.29053 0.29158 0.29402 Eigenvalues --- 0.29838 0.30226 0.30262 0.30908 0.31406 Eigenvalues --- 0.31807 0.31976 0.34123 0.34775 0.48856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.23618333D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.23895 -2.35016 -0.13140 1.73000 -0.48739 Iteration 1 RMS(Cart)= 0.00246107 RMS(Int)= 0.00086144 Iteration 2 RMS(Cart)= 0.00002548 RMS(Int)= 0.00085861 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00085861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.33349 0.00005 0.00443 -0.00273 0.00176 5.33525 R2 6.83236 0.00050 0.01743 -0.00017 0.01637 6.84873 R3 7.14371 0.00028 0.00789 -0.00096 0.00708 7.15079 R4 5.07405 0.00002 -0.00086 -0.00240 -0.00392 5.07013 R5 5.10849 -0.00034 -0.00582 0.00106 -0.00530 5.10319 R6 7.44011 0.00013 -0.01171 -0.00785 -0.02038 7.41973 R7 8.14390 -0.00011 -0.00779 -0.00315 -0.01067 8.13323 R8 8.49576 -0.00009 0.00535 -0.00343 0.00152 8.49727 R9 5.25848 0.00047 0.00483 0.00247 0.00781 5.26629 R10 5.18331 0.00026 0.00414 0.00184 0.00543 5.18875 R11 5.59538 0.00057 0.01479 0.00831 0.02343 5.61881 R12 8.48909 0.00016 0.00362 -0.00043 0.00306 8.49215 R13 6.90927 0.00033 -0.00420 -0.00513 -0.00941 6.89987 R14 5.28087 0.00056 -0.00128 0.00440 0.00281 5.28367 R15 8.58912 -0.00001 -0.00760 0.00072 -0.00677 8.58235 R16 7.32520 0.00002 0.00358 0.00210 0.00659 7.33179 R17 5.45279 -0.00004 0.00744 -0.00241 0.00447 5.45727 R18 7.25692 0.00003 0.01066 0.00508 0.01516 7.27208 R19 8.38042 0.00009 0.00494 0.00692 0.01314 8.39356 R20 5.25891 0.00017 -0.00220 0.00244 0.00106 5.25997 R21 8.82623 0.00005 -0.00231 -0.00279 -0.00509 8.82114 R22 8.83739 -0.00016 -0.00593 -0.00211 -0.00698 8.83041 R23 8.52482 -0.00027 -0.01154 0.00416 -0.00713 8.51769 R24 7.12097 0.00010 0.01082 0.00274 0.01278 7.13375 R25 5.22918 -0.00086 -0.00658 -0.00080 -0.00756 5.22162 R26 7.49557 0.00015 0.00374 0.00138 0.00506 7.50063 R27 5.26885 0.00017 0.00592 0.00062 0.00772 5.27656 R28 8.10785 0.00009 -0.00048 0.00702 0.00733 8.11519 R29 7.52056 -0.00037 0.00703 -0.00273 0.00513 7.52569 R30 5.05513 0.00125 0.00802 0.00079 0.00843 5.06356 R31 5.38892 -0.00027 -0.00337 -0.00142 -0.00501 5.38391 R32 5.08224 0.00041 0.00235 0.00282 0.00617 5.08841 R33 8.03734 -0.00021 -0.00479 -0.00271 -0.00744 8.02990 R34 5.34762 0.00033 0.00336 -0.00154 0.00279 5.35041 R35 7.13990 0.00012 0.00458 0.00185 0.00695 7.14684 R36 5.10353 -0.00061 -0.00738 0.00138 -0.00373 5.09980 R37 8.49108 -0.00013 0.00854 0.00057 0.00946 8.50054 R38 5.30729 0.00025 0.00755 0.00211 0.00940 5.31669 R39 8.45314 0.00014 0.00270 0.00357 0.00683 8.45997 R40 5.34794 -0.00009 -0.00215 0.00248 -0.00133 5.34661 R41 8.10531 -0.00010 -0.00974 -0.00010 -0.00851 8.09680 R42 5.35157 0.00007 -0.00272 0.00451 0.00003 5.35160 R43 8.44749 0.00006 -0.00152 0.00564 0.00578 8.45327 R44 8.13574 -0.00012 -0.01460 -0.00035 -0.01300 8.12274 R45 8.05449 -0.00008 -0.00373 -0.00102 -0.00381 8.05068 R46 8.14124 -0.00013 -0.00373 -0.00359 -0.00669 8.13456 R47 5.22456 -0.00094 -0.00821 -0.00236 -0.01082 5.21374 R48 5.31419 -0.00009 -0.00271 -0.00033 -0.00320 5.31098 R49 5.32225 -0.00033 -0.00341 -0.00224 -0.00595 5.31630 R50 7.07604 -0.00026 0.01186 -0.00027 0.00924 7.08528 R51 5.12134 0.00079 0.00161 0.00451 0.00590 5.12723 R52 8.90121 -0.00023 -0.00624 -0.00376 -0.00883 8.89238 R53 8.34073 0.00049 -0.00280 0.01580 0.01217 8.35290 R54 7.46087 0.00012 0.00655 0.00387 0.00831 7.46918 R55 8.14597 0.00004 0.00784 0.00588 0.01438 8.16035 R56 5.30282 -0.00018 0.00426 -0.00074 0.00371 5.30654 R57 7.58396 0.00000 0.01401 -0.00091 0.01341 7.59738 R58 5.11103 0.00045 0.00340 0.00033 0.00390 5.11493 R59 5.27624 0.00000 0.00803 0.00291 0.00902 5.28526 R60 6.80358 -0.00025 0.01403 0.00873 0.01830 6.82188 R61 5.11686 -0.00094 -0.01306 -0.00200 -0.01344 5.10342 R62 7.58463 -0.00071 -0.03767 0.00292 -0.02938 7.55525 R63 5.11962 0.00007 -0.00047 -0.00080 -0.00129 5.11833 R64 5.10191 -0.00037 -0.00491 0.00183 -0.00109 5.10082 R65 5.27605 -0.00029 -0.00639 0.00552 -0.00440 5.27165 R66 8.34569 0.00066 -0.00201 0.01693 0.01429 8.35998 R67 5.11396 0.00131 0.00761 0.00748 0.01519 5.12914 R68 7.05995 -0.00010 0.01519 0.00511 0.02027 7.08023 R69 7.05593 0.00038 0.01410 0.00865 0.02327 7.07921 R70 5.20722 -0.00053 -0.00643 0.00109 -0.00424 5.20299 R71 8.58786 -0.00004 -0.01134 0.00542 -0.00725 8.58061 R72 8.17354 0.00001 0.00691 0.00684 0.01424 8.18778 R73 5.30305 -0.00014 0.00596 0.00054 0.00659 5.30964 R74 7.54068 0.00014 0.01448 0.00369 0.01762 7.55830 R75 7.48038 0.00010 0.01905 0.00486 0.02264 7.50303 R76 5.27006 -0.00003 -0.00487 0.00818 -0.00043 5.26963 R77 6.80036 0.00000 0.01505 0.00988 0.02215 6.82251 R78 7.47663 0.00008 0.00260 0.00068 -0.00159 7.47504 R79 5.54004 -0.00019 0.00079 -0.00253 -0.00233 5.53772 R80 7.37543 0.00029 0.01070 0.00690 0.01475 7.39019 R81 5.32345 -0.00019 0.00296 -0.00076 0.00247 5.32592 R82 5.10657 -0.00129 -0.01576 -0.00106 -0.01433 5.09225 R83 8.49020 0.00010 0.01432 0.00113 0.01506 8.50526 R84 5.29210 0.00058 0.00778 0.00292 0.01138 5.30348 R85 6.84496 0.00034 0.01160 0.00747 0.01634 6.86130 R86 5.09002 0.00000 -0.00096 -0.00331 -0.00407 5.08595 R87 7.49438 -0.00011 -0.01958 -0.00820 -0.02700 7.46738 R88 5.27176 0.00068 -0.00195 0.00593 0.00246 5.27423 R89 6.88715 0.00005 0.00114 0.00083 0.00054 6.88769 R90 5.28551 0.00024 -0.00357 0.00262 -0.00118 5.28432 R91 7.32752 -0.00002 0.00352 0.00561 0.00818 7.33569 R92 5.47962 -0.00032 0.00393 -0.00449 -0.00157 5.47805 R93 7.33643 -0.00014 -0.00033 0.00213 -0.00073 7.33570 R94 5.07880 0.00039 0.00011 -0.00052 -0.00001 5.07879 R95 5.29372 0.00057 0.01170 0.00371 0.01483 5.30855 R96 5.35307 -0.00006 0.00088 0.00095 0.00170 5.35477 R97 6.70924 -0.00020 -0.00549 0.00040 -0.00521 6.70404 R98 7.59313 -0.00007 -0.00077 0.00160 -0.00152 7.59161 R99 5.21535 0.00016 0.00586 -0.00007 0.00575 5.22110 R100 5.30030 -0.00003 -0.00054 0.00142 0.00973 5.31003 R101 8.24516 0.00013 0.00200 0.00367 0.00667 8.25184 R102 8.95518 -0.00005 -0.00632 0.00065 -0.00566 8.94952 R103 9.34709 -0.00021 0.00546 -0.00042 0.00513 9.35222 R104 5.01323 -0.00007 0.00017 0.00077 0.00057 5.01379 R105 5.22967 -0.00004 -0.00096 0.00171 -0.00068 5.22899 R106 7.99300 -0.00009 -0.00262 0.00096 -0.00319 7.98982 R107 5.73423 -0.00015 -0.00697 0.00778 0.00025 5.73449 R108 6.69765 -0.00002 0.00265 0.00477 0.00821 6.70586 R109 4.98464 0.00025 0.00352 -0.00027 0.00340 4.98804 R110 7.92963 0.00008 0.00600 0.00278 0.00894 7.93858 R111 5.67747 -0.00022 -0.00331 0.00375 -0.00195 5.67551 R112 7.14897 -0.00013 -0.00540 -0.00071 -0.00583 7.14314 R113 5.45742 -0.00006 -0.00054 0.00243 0.00189 5.45931 R114 9.28635 0.00029 0.00095 0.00727 0.00851 9.29486 R115 9.29825 0.00020 0.00366 0.00718 0.01332 9.31157 R116 8.01933 -0.00037 -0.00011 -0.00250 -0.00046 8.01887 R117 7.59731 -0.00014 -0.00461 0.00427 0.00098 7.59829 R118 5.23567 -0.00029 -0.00007 -0.00045 -0.00046 5.23521 R119 5.20737 -0.00016 -0.00473 0.00203 -0.00279 5.20458 R120 5.08088 0.00038 0.00897 0.00410 0.01070 5.09157 R121 5.40299 -0.00071 -0.01186 -0.00419 -0.02460 5.37840 R122 8.87124 0.00006 -0.00540 0.00584 0.00101 8.87225 R123 5.43169 -0.00057 0.00843 0.00059 0.00803 5.43972 R124 7.62502 0.00001 0.01210 0.00725 0.01731 7.64234 R125 5.33709 -0.00019 -0.00673 0.00328 -0.00372 5.33336 R126 9.43835 0.00005 -0.00687 0.00381 -0.00303 9.43532 R127 5.37145 0.00039 0.00791 0.00262 0.01056 5.38201 R128 7.02769 0.00026 0.02549 0.00369 0.02914 7.05683 R129 5.10359 0.00001 0.00210 0.00308 0.00569 5.10928 R130 8.74084 0.00043 0.00354 0.00945 0.01347 8.75431 R131 5.09431 -0.00011 0.00317 0.00250 0.00504 5.09935 R132 7.01250 0.00038 0.02325 0.00647 0.02981 7.04232 R133 8.78269 0.00033 0.00315 0.00921 0.01166 8.79435 R134 8.86546 0.00003 -0.00608 0.00673 -0.00059 8.86487 R135 8.96206 -0.00030 -0.00856 0.00139 -0.00693 8.95513 R136 5.21136 -0.00008 -0.00057 0.00307 0.00181 5.21317 R137 5.41148 0.00044 0.00494 0.00528 0.00938 5.42086 R138 5.42315 0.00024 0.00178 0.00590 0.00747 5.43062 R139 7.47045 0.00033 0.02168 0.01575 0.03591 7.50636 R140 5.25575 -0.00012 -0.00101 -0.00034 -0.00065 5.25510 R141 9.33476 0.00037 0.00638 0.00742 0.01711 9.35187 R142 8.01281 -0.00005 0.00016 0.00354 0.00402 8.01683 R143 5.23458 0.00051 0.00336 0.00475 0.00694 5.24153 R144 5.31142 0.00056 0.00381 0.00496 0.00791 5.31933 R145 6.62177 0.00023 -0.00340 0.00481 0.00192 6.62369 R146 5.12906 0.00067 0.00259 0.00589 0.00812 5.13718 R147 8.11285 0.00035 -0.00769 0.00944 0.00603 8.11889 R148 5.27212 0.00043 0.00403 0.00641 0.00753 5.27966 R149 5.31628 0.00003 -0.00262 0.00465 -0.00048 5.31580 R150 4.98167 0.00052 -0.00034 0.00319 0.00488 4.98655 R151 7.96386 -0.00001 -0.00390 0.00478 0.00176 7.96562 R152 5.25494 -0.00009 -0.00076 0.00054 0.00130 5.25625 R153 7.53445 0.00039 0.01154 0.01377 0.02529 7.55975 R154 7.55492 0.00028 0.00529 0.01301 0.01833 7.57325 R155 5.19751 0.00045 -0.00075 0.00405 0.00498 5.20249 R156 7.97636 0.00002 -0.00037 0.00145 0.00257 7.97893 R157 4.97966 0.00043 -0.00070 0.00288 0.00467 4.98433 R158 6.67445 0.00008 -0.00488 0.00238 -0.00145 6.67300 R159 5.31958 0.00081 0.00359 0.00439 0.00703 5.32661 R160 5.14319 0.00086 0.00156 0.00576 0.00722 5.15042 R161 9.41937 0.00020 -0.00539 0.00692 0.00359 9.42296 R162 5.35429 0.00036 0.00249 0.00312 0.00465 5.35893 R163 6.69888 -0.00011 -0.01802 -0.00237 -0.02112 6.67776 R164 5.20974 -0.00011 -0.00615 0.00187 -0.00303 5.20670 R165 8.26068 -0.00012 -0.01294 0.00247 -0.00874 8.25193 R166 5.00208 0.00008 -0.00175 -0.00069 -0.00001 5.00207 R167 6.69864 -0.00022 -0.01781 -0.00073 -0.01766 6.68099 R168 5.02777 -0.00047 -0.00076 0.00154 0.00166 5.02943 R169 5.22744 -0.00029 -0.00663 0.00049 -0.00499 5.22245 R170 5.34449 -0.00002 0.00076 0.00202 0.00257 5.34706 A1 1.70142 0.00006 0.00313 -0.00098 0.00188 1.70330 A2 2.10226 0.00006 -0.00028 0.00279 0.00306 2.10532 A3 1.78323 0.00006 -0.00085 0.00087 0.00007 1.78330 A4 1.91464 0.00004 0.00075 0.00230 0.00306 1.91770 A5 1.55871 -0.00002 0.00099 0.00083 0.00154 1.56025 A6 0.88803 0.00013 0.00611 -0.00081 0.00493 0.89296 A7 2.45489 -0.00006 -0.00137 0.00194 0.00107 2.45596 A8 1.78427 -0.00003 -0.00057 0.00108 0.00047 1.78474 A9 2.23533 -0.00005 -0.00108 0.00078 -0.00058 2.23475 A10 2.12925 0.00015 0.00538 0.00007 0.00517 2.13442 A11 1.34360 0.00005 0.00015 0.00272 0.00347 1.34706 A12 1.65216 -0.00003 0.00002 0.00036 0.00045 1.65262 A13 2.31642 0.00001 0.00029 0.00044 0.00079 2.31721 A14 1.80654 0.00018 0.00282 0.00160 0.00450 1.81104 A15 2.82819 0.00017 0.00233 0.00155 0.00419 2.83238 A16 1.71817 -0.00010 0.00118 0.00016 0.00152 1.71968 A17 2.08898 -0.00004 0.00016 0.00024 0.00058 2.08957 A18 1.93136 -0.00010 -0.00227 -0.00094 -0.00309 1.92827 A19 1.55250 -0.00001 -0.00099 -0.00063 -0.00142 1.55108 A20 1.72973 0.00002 0.00052 0.00046 0.00108 1.73081 A21 2.50653 0.00005 0.00138 0.00031 0.00178 2.50831 A22 2.45196 0.00003 -0.00043 0.00001 -0.00017 2.45179 A23 1.92414 -0.00008 -0.00336 -0.00078 -0.00402 1.92012 A24 2.31237 -0.00009 -0.00014 -0.00010 -0.00022 2.31215 A25 1.70256 0.00005 0.00050 0.00020 0.00069 1.70325 A26 1.62852 0.00012 0.00287 0.00087 0.00369 1.63222 A27 1.96211 0.00013 0.00138 0.00145 0.00281 1.96492 A28 1.53008 -0.00003 -0.00067 -0.00024 -0.00082 1.52926 A29 1.69598 -0.00015 -0.00068 -0.00070 -0.00131 1.69467 A30 1.70726 0.00002 -0.00009 -0.00007 -0.00016 1.70710 A31 1.58325 0.00003 -0.00039 0.00038 0.00002 1.58326 A32 2.44661 -0.00001 0.00048 -0.00009 0.00045 2.44706 A33 2.51395 0.00000 0.00145 0.00026 0.00163 2.51558 A34 1.72825 0.00003 0.00367 0.00036 0.00393 1.73218 A35 1.98159 -0.00008 0.00081 -0.00059 0.00018 1.98177 A36 1.64358 -0.00001 0.00006 0.00003 0.00000 1.64357 A37 0.87615 -0.00001 0.00234 -0.00006 0.00207 0.87822 A38 1.60020 0.00000 0.00036 -0.00049 -0.00019 1.60001 A39 1.70942 -0.00002 -0.00088 -0.00024 -0.00119 1.70823 A40 1.61018 0.00001 -0.00146 -0.00109 -0.00274 1.60743 A41 1.48642 0.00001 -0.00046 -0.00004 -0.00056 1.48586 A42 2.11344 -0.00003 -0.00223 -0.00059 -0.00279 2.11065 A43 2.17047 -0.00003 -0.00061 -0.00109 -0.00156 2.16890 A44 1.87296 0.00002 -0.00022 -0.00092 -0.00113 1.87183 A45 1.65461 0.00003 0.00190 0.00066 0.00269 1.65731 A46 2.43534 0.00002 0.00131 0.00084 0.00449 2.43982 A47 2.42035 0.00001 0.00102 0.00047 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D1894 -0.00258 -0.00001 0.00113 -0.00061 0.00054 -0.00204 D1895 0.49631 -0.00001 0.00333 -0.00034 0.00309 0.49940 D1896 -0.23318 -0.00001 0.00165 -0.00081 0.00078 -0.23241 D1897 0.93685 0.00002 0.00201 0.00038 0.00214 0.93899 D1898 -1.63533 -0.00011 -0.00241 0.00080 -0.00120 -1.63653 D1899 -1.40214 0.00006 0.00024 0.00128 0.00150 -1.40065 D1900 -1.52940 -0.00003 -0.00161 0.00029 -0.00044 -1.52984 D1901 -1.03051 -0.00004 0.00059 0.00056 0.00210 -1.02840 D1902 -1.76000 -0.00003 -0.00109 0.00009 -0.00020 -1.76020 D1903 -0.58997 0.00000 -0.00073 0.00128 0.00116 -0.58881 D1904 3.12104 -0.00014 -0.00515 0.00170 -0.00218 3.11886 D1905 -2.92896 0.00003 -0.00251 0.00218 0.00051 -2.92844 D1906 -1.72453 0.00008 0.00080 0.00066 0.00165 -1.72288 D1907 -1.22564 0.00007 0.00300 0.00092 0.00419 -1.22145 D1908 -1.95513 0.00008 0.00132 0.00046 0.00188 -1.95325 D1909 -0.78510 0.00011 0.00168 0.00164 0.00325 -0.78185 D1910 2.92591 -0.00003 -0.00275 0.00206 -0.00010 2.92581 D1911 -3.12409 0.00015 -0.00010 0.00254 0.00260 -3.12149 D1912 -0.43180 -0.00008 0.00044 -0.00192 -0.00270 -0.43450 D1913 0.06709 -0.00009 0.00264 -0.00166 -0.00016 0.06693 D1914 -0.66240 -0.00008 0.00096 -0.00213 -0.00247 -0.66487 D1915 0.50763 -0.00005 0.00132 -0.00094 -0.00110 0.50653 D1916 -2.06455 -0.00018 -0.00310 -0.00052 -0.00445 -2.06899 D1917 -1.83136 -0.00001 -0.00045 -0.00004 -0.00175 -1.83311 D1918 0.49704 -0.00006 0.00195 -0.00146 0.00088 0.49792 D1919 0.99594 -0.00007 0.00414 -0.00119 0.00342 0.99935 D1920 0.26645 -0.00006 0.00247 -0.00166 0.00111 0.26755 D1921 1.43647 -0.00003 0.00283 -0.00047 0.00247 1.43895 D1922 -1.13570 -0.00017 -0.00160 -0.00005 -0.00087 -1.13657 D1923 -0.90251 0.00001 0.00105 0.00042 0.00183 -0.90069 D1924 -0.96509 -0.00002 -0.00048 0.00010 0.00052 -0.96457 D1925 0.20678 0.00007 -0.00299 0.00167 -0.00227 0.20450 D1926 -0.49267 -0.00003 -0.00313 0.00047 -0.00081 -0.49348 D1927 -0.00487 0.00003 -0.00066 0.00104 0.00075 -0.00412 D1928 1.37912 0.00003 0.00025 -0.00003 0.00070 1.37982 D1929 1.61327 0.00002 -0.00130 0.00226 0.00197 1.61524 D1930 -0.51112 0.00002 0.00417 0.00113 0.00509 -0.50603 D1931 0.66075 0.00011 0.00166 0.00270 0.00229 0.66304 D1932 -0.03870 0.00001 0.00151 0.00150 0.00375 -0.03495 D1933 0.44910 0.00006 0.00399 0.00207 0.00532 0.45442 D1934 1.83310 0.00007 0.00489 0.00099 0.00526 1.83836 D1935 2.06724 0.00006 0.00334 0.00329 0.00654 2.07378 D1936 -1.45734 0.00002 -0.00124 0.00158 0.00174 -1.45559 D1937 -0.28547 0.00011 -0.00375 0.00315 -0.00105 -0.28652 D1938 -0.98492 0.00002 -0.00389 0.00195 0.00041 -0.98451 D1939 -0.49712 0.00007 -0.00142 0.00252 0.00198 -0.49514 D1940 0.88688 0.00007 -0.00051 0.00144 0.00192 0.88880 D1941 1.12102 0.00007 -0.00206 0.00374 0.00320 1.12422 D1942 0.58819 -0.00002 0.00163 -0.00171 -0.00037 0.58782 D1943 1.76005 0.00007 -0.00088 -0.00014 -0.00316 1.75689 D1944 1.06060 -0.00003 -0.00103 -0.00134 -0.00170 1.05890 D1945 1.54840 0.00002 0.00145 -0.00077 -0.00014 1.54827 D1946 2.93240 0.00002 0.00235 -0.00184 -0.00019 2.93221 D1947 -3.11664 0.00002 0.00080 0.00045 0.00108 -3.11555 D1948 0.75924 -0.00013 -0.00047 -0.00087 -0.00107 0.75817 D1949 1.93111 -0.00004 -0.00298 0.00070 -0.00387 1.92724 D1950 1.23166 -0.00014 -0.00313 -0.00050 -0.00241 1.22925 D1951 1.71946 -0.00009 -0.00065 0.00007 -0.00084 1.71861 D1952 3.10346 -0.00009 0.00025 -0.00100 -0.00090 3.10256 D1953 -2.94558 -0.00009 -0.00130 0.00129 0.00038 -2.94521 D1954 0.75023 -0.00001 0.00385 0.00000 0.00434 0.75457 D1955 1.40624 0.00005 0.00397 0.00098 0.00520 1.41144 D1956 0.81308 -0.00009 0.00167 -0.00094 0.00087 0.81395 D1957 1.46910 -0.00003 0.00180 0.00005 0.00173 1.47082 D1958 -0.44424 -0.00009 0.00116 -0.00117 0.00043 -0.44381 D1959 0.21177 -0.00003 0.00129 -0.00019 0.00130 0.21307 D1960 -1.09087 -0.00016 -0.00124 -0.00165 -0.00375 -1.09462 D1961 -0.43486 -0.00010 -0.00112 -0.00067 -0.00289 -0.43775 D1962 -0.78497 -0.00009 0.00144 -0.00162 -0.00014 -0.78510 D1963 -0.12895 -0.00002 0.00157 -0.00064 0.00072 -0.12823 D1964 -1.54770 -0.00004 0.00134 -0.00107 0.00011 -1.54759 D1965 -0.89169 0.00002 0.00146 -0.00009 0.00097 -0.89071 D1966 -1.50997 -0.00019 -0.00189 -0.00268 -0.00423 -1.51419 D1967 -1.80941 -0.00014 -0.00380 -0.00210 -0.00567 -1.81508 D1968 -0.92998 -0.00015 -0.00255 -0.00235 -0.00458 -0.93456 D1969 0.24141 -0.00012 -0.00175 -0.00291 -0.00463 0.23678 D1970 0.91343 -0.00017 -0.00038 -0.00235 -0.00295 0.91048 D1971 -0.25739 -0.00008 -0.00139 -0.00176 -0.00241 -0.25980 D1972 -0.55683 -0.00003 -0.00330 -0.00119 -0.00386 -0.56069 D1973 0.32259 -0.00004 -0.00205 -0.00144 -0.00276 0.31983 D1974 1.49399 -0.00001 -0.00125 -0.00199 -0.00281 1.49118 D1975 2.16601 -0.00006 0.00012 -0.00144 -0.00113 2.16488 D1976 -1.29787 -0.00009 -0.00131 -0.00111 -0.00208 -1.29995 D1977 -1.59731 -0.00004 -0.00322 -0.00053 -0.00353 -1.60084 D1978 -0.71789 -0.00004 -0.00197 -0.00078 -0.00243 -0.72032 D1979 0.45351 -0.00002 -0.00118 -0.00134 -0.00248 0.45102 D1980 1.12553 -0.00006 0.00020 -0.00078 -0.00080 1.12472 D1981 0.78752 -0.00012 -0.00203 -0.00146 -0.00309 0.78442 D1982 0.48807 -0.00007 -0.00394 -0.00088 -0.00454 0.48354 D1983 1.36750 -0.00008 -0.00269 -0.00114 -0.00344 1.36406 D1984 2.53889 -0.00005 -0.00189 -0.00169 -0.00349 2.53540 D1985 -3.07227 -0.00009 -0.00052 -0.00113 -0.00181 -3.07408 D1986 0.29359 -0.00007 -0.00078 -0.00078 -0.00130 0.29229 D1987 -0.00585 -0.00002 -0.00269 -0.00020 -0.00274 -0.00860 D1988 0.87357 -0.00003 -0.00144 -0.00045 -0.00165 0.87193 D1989 2.04497 0.00000 -0.00064 -0.00100 -0.00170 2.04327 D1990 2.71699 -0.00005 0.00073 -0.00045 -0.00002 2.71697 D1991 -2.70503 -0.00004 -0.00397 -0.00062 -0.00476 -2.70978 D1992 -1.47938 -0.00003 -0.00195 -0.00165 -0.00355 -1.48293 D1993 -3.03845 -0.00016 -0.00508 -0.00083 -0.00791 -3.04636 D1994 1.83749 -0.00013 -0.00331 0.00095 -0.00502 1.83247 D1995 -1.56630 -0.00002 -0.00353 0.00006 -0.00419 -1.57050 D1996 0.76357 0.00002 -0.00239 0.00052 -0.00163 0.76194 D1997 3.14093 0.00001 0.00195 0.00045 0.00272 -3.13953 D1998 2.38792 0.00003 0.00331 0.00083 0.00448 2.39240 D1999 1.55543 -0.00003 -0.00235 -0.00019 -0.00210 1.55332 D2000 1.58736 -0.00002 -0.00064 -0.00094 -0.00120 1.58616 D2001 0.00436 0.00000 -0.00253 0.00043 -0.00178 0.00259 D2002 2.38172 0.00000 0.00181 0.00036 0.00258 2.38430 D2003 1.62871 0.00001 0.00317 0.00074 0.00434 1.63305 D2004 0.79622 -0.00005 -0.00249 -0.00028 -0.00224 0.79397 D2005 0.82815 -0.00004 -0.00078 -0.00103 -0.00134 0.82681 D2006 -2.37852 0.00001 -0.00237 -0.00025 -0.00280 -2.38132 D2007 -0.00116 0.00001 0.00197 -0.00032 0.00155 0.00039 D2008 -0.75418 0.00002 0.00333 0.00006 0.00331 -0.75087 D2009 -1.58667 -0.00004 -0.00233 -0.00096 -0.00327 -1.58994 D2010 -1.55474 -0.00003 -0.00062 -0.00171 -0.00236 -1.55710 D2011 -1.61722 0.00001 -0.00267 -0.00006 -0.00278 -1.62001 D2012 0.76014 0.00001 0.00167 -0.00013 0.00157 0.76171 D2013 0.00713 0.00002 0.00303 0.00024 0.00333 0.01045 D2014 -0.82537 -0.00004 -0.00263 -0.00077 -0.00325 -0.82862 D2015 -0.79344 -0.00003 -0.00092 -0.00153 -0.00235 -0.79578 D2016 -0.77517 -0.00001 -0.00305 0.00048 -0.00262 -0.77779 D2017 1.60219 -0.00002 0.00129 0.00041 0.00173 1.60392 D2018 0.84917 0.00000 0.00265 0.00079 0.00349 0.85266 D2019 0.01668 -0.00006 -0.00301 -0.00022 -0.00309 0.01359 D2020 0.04861 -0.00005 -0.00130 -0.00098 -0.00218 0.04643 D2021 -0.78041 0.00002 -0.00400 0.00098 -0.00289 -0.78331 D2022 1.59695 0.00002 0.00034 0.00091 0.00146 1.59840 D2023 0.84393 0.00004 0.00170 0.00129 0.00322 0.84715 D2024 0.01144 -0.00003 -0.00396 0.00027 -0.00336 0.00808 D2025 0.04337 -0.00002 -0.00225 -0.00048 -0.00246 0.04092 D2026 -0.80016 -0.00005 0.00040 0.00035 0.00077 -0.79940 D2027 0.23080 -0.00008 -0.00207 -0.00135 -0.00333 0.22746 D2028 3.01855 -0.00008 -0.00038 -0.00069 -0.00094 3.01760 D2029 -2.39958 -0.00004 -0.00265 -0.00018 -0.00305 -2.40264 D2030 -1.48746 -0.00001 0.00075 0.00131 0.00211 -1.48535 D2031 -1.51769 -0.00002 -0.00103 0.00207 0.00124 -1.51645 D2032 0.88256 -0.00014 -0.00278 -0.00444 -0.00742 0.87515 D2033 2.44472 -0.00004 0.00149 -0.00086 0.00224 2.44697 D2034 1.26287 -0.00008 0.00144 -0.00211 -0.00100 1.26187 D2035 -0.00326 0.00002 0.00064 0.00047 0.00107 -0.00220 D2036 1.02769 -0.00001 -0.00184 -0.00123 -0.00303 1.02466 D2037 -2.46774 -0.00001 -0.00014 -0.00057 -0.00064 -2.46838 D2038 -1.60269 0.00003 -0.00242 -0.00006 -0.00275 -1.60544 D2039 -0.69057 0.00006 0.00098 0.00143 0.00241 -0.68815 D2040 -0.72079 0.00005 -0.00080 0.00219 0.00154 -0.71925 D2041 1.67946 -0.00007 -0.00255 -0.00432 -0.00712 1.67235 D2042 -3.04156 0.00003 0.00172 -0.00074 0.00254 -3.03902 D2043 2.05977 -0.00001 0.00168 -0.00199 -0.00070 2.05906 D2044 2.55853 0.00002 0.00221 0.00124 0.00317 2.56170 D2045 -2.69370 -0.00001 -0.00027 -0.00046 -0.00093 -2.69462 D2046 0.09406 -0.00001 0.00143 0.00020 0.00146 0.09552 D2047 0.95911 0.00003 -0.00085 0.00070 -0.00065 0.95846 D2048 1.87123 0.00006 0.00255 0.00220 0.00452 1.87575 D2049 1.84100 0.00005 0.00077 0.00295 0.00365 1.84465 D2050 -2.04193 -0.00007 -0.00098 -0.00355 -0.00501 -2.04694 D2051 -0.47977 0.00003 0.00329 0.00003 0.00465 -0.47512 D2052 -1.66162 0.00000 0.00325 -0.00123 0.00140 -1.66022 D2053 1.74061 0.00001 0.00147 0.00119 0.00248 1.74310 D2054 2.77157 -0.00002 -0.00101 -0.00052 -0.00162 2.76996 D2055 -0.72386 -0.00002 0.00069 0.00015 0.00077 -0.72309 D2056 0.14119 0.00002 -0.00159 0.00065 -0.00133 0.13986 D2057 1.05331 0.00005 0.00181 0.00214 0.00383 1.05714 D2058 1.02309 0.00004 0.00003 0.00290 0.00296 1.02605 D2059 -2.85984 -0.00008 -0.00172 -0.00361 -0.00570 -2.86554 D2060 -1.29768 0.00002 0.00255 -0.00002 0.00396 -1.29373 D2061 -2.47954 -0.00002 0.00251 -0.00128 0.00072 -2.47882 D2062 0.83420 0.00001 0.00154 -0.00016 0.00124 0.83543 D2063 1.86516 -0.00002 -0.00094 -0.00186 -0.00286 1.86229 D2064 -1.63028 -0.00002 0.00076 -0.00120 -0.00048 -1.63075 D2065 -0.76522 0.00002 -0.00152 -0.00069 -0.00258 -0.76781 D2066 0.14690 0.00005 0.00188 0.00080 0.00258 0.14948 D2067 0.11667 0.00004 0.00011 0.00156 0.00171 0.11838 D2068 2.51692 -0.00008 -0.00164 -0.00495 -0.00695 2.50998 D2069 -2.20410 0.00002 0.00263 -0.00137 0.00271 -2.20139 D2070 2.89723 -0.00001 0.00258 -0.00262 -0.00053 2.89670 D2071 -0.76132 -0.00010 -0.00033 -0.00174 -0.00167 -0.76299 D2072 -2.57810 -0.00006 -0.00053 0.00017 -0.00010 -2.57820 D2073 2.90524 -0.00011 -0.00048 -0.00004 -0.00058 2.90466 D2074 -1.59074 0.00000 0.00211 -0.00048 0.00112 -1.58962 D2075 0.03073 -0.00004 -0.00019 -0.00170 -0.00153 0.02920 D2076 -1.78605 0.00000 -0.00039 0.00021 0.00004 -1.78601 D2077 -2.58589 -0.00004 -0.00034 0.00000 -0.00044 -2.58634 D2078 -0.79869 0.00006 0.00224 -0.00044 0.00126 -0.79742 D2079 2.59243 -0.00003 0.00138 -0.00092 0.00058 2.59301 D2080 0.77565 0.00001 0.00118 0.00100 0.00215 0.77780 D2081 -0.02419 -0.00004 0.00123 0.00079 0.00167 -0.02253 D2082 1.76301 0.00007 0.00381 0.00035 0.00337 1.76639 D2083 1.79160 -0.00005 0.00063 -0.00085 -0.00006 1.79153 D2084 -0.02518 0.00000 0.00043 0.00106 0.00151 -0.02367 D2085 -0.82503 -0.00005 0.00048 0.00085 0.00103 -0.82400 D2086 0.96218 0.00005 0.00306 0.00041 0.00273 0.96491 D2087 0.85312 -0.00004 0.00076 -0.00249 -0.00130 0.85183 D2088 -0.96366 0.00000 0.00056 -0.00058 0.00028 -0.96338 D2089 -1.76350 -0.00005 0.00061 -0.00079 -0.00021 -1.76371 D2090 0.02370 0.00006 0.00319 -0.00123 0.00150 0.02520 D2091 -0.51080 -0.00005 -0.00005 -0.00030 -0.00078 -0.51158 D2092 -1.65751 -0.00011 -0.00108 -0.00155 -0.00280 -1.66031 D2093 -2.71321 -0.00013 -0.00032 -0.00079 -0.00094 -2.71415 D2094 -1.48614 -0.00005 0.00325 0.00063 0.00352 -1.48262 D2095 2.92465 -0.00005 -0.00165 -0.00136 -0.00291 2.92174 D2096 0.00383 0.00005 0.00127 -0.00029 0.00047 0.00430 D2097 -1.14287 -0.00002 0.00024 -0.00154 -0.00156 -1.14443 D2098 -2.19858 -0.00003 0.00100 -0.00078 0.00031 -2.19827 D2099 -0.97150 0.00005 0.00457 0.00064 0.00476 -0.96674 D2100 -2.84390 0.00005 -0.00033 -0.00135 -0.00166 -2.84557 D2101 2.84379 0.00003 0.00192 0.00118 0.00275 2.84654 D2102 1.69708 -0.00003 0.00089 -0.00007 0.00072 1.69781 D2103 0.64138 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0.00027 -0.00557 D2787 1.56762 -0.00008 0.00079 -0.00117 -0.00113 1.56649 D2788 -0.45911 -0.00011 -0.00062 -0.00087 -0.00196 -0.46107 D2789 -1.10189 0.00001 0.00284 0.00149 0.00379 -1.09810 D2790 -2.08778 -0.00008 0.00094 -0.00131 0.00036 -2.08743 D2791 -2.73692 0.00005 0.00286 0.00290 0.00561 -2.73131 D2792 -1.16345 -0.00002 0.00345 0.00156 0.00421 -1.15924 D2793 3.09300 -0.00006 0.00204 0.00186 0.00337 3.09638 D2794 -0.42301 0.00008 0.00308 0.00105 0.00401 -0.41900 D2795 -1.40890 0.00000 0.00118 -0.00176 0.00058 -1.40833 D2796 -2.05804 0.00013 0.00310 0.00246 0.00583 -2.05221 D2797 -0.48457 0.00006 0.00369 0.00112 0.00443 -0.48014 D2798 -2.51130 0.00002 0.00228 0.00141 0.00359 -2.50771 D2799 -1.62898 0.00004 0.00186 0.00109 0.00343 -1.62555 D2800 -0.55286 0.00003 0.00023 0.00106 0.00120 -0.55166 D2801 -1.57664 0.00011 0.00191 0.00128 0.00388 -1.57276 D2802 0.49549 -0.00006 0.00349 -0.00098 0.00218 0.49767 D2803 0.00242 -0.00001 0.00239 -0.00020 0.00216 0.00459 D2804 -1.32895 -0.00002 0.00232 0.00080 0.00351 -1.32544 D2805 -0.25283 -0.00003 0.00068 0.00078 0.00128 -0.25155 D2806 -1.27661 0.00005 0.00237 0.00100 0.00396 -1.27265 D2807 0.79552 -0.00012 0.00394 -0.00126 0.00226 0.79778 D2808 0.30245 -0.00007 0.00285 -0.00049 0.00224 0.30470 D2809 -0.75893 0.00003 -0.00038 0.00089 0.00064 -0.75830 D2810 0.31719 0.00002 -0.00201 0.00087 -0.00159 0.31560 D2811 -0.70659 0.00009 -0.00033 0.00109 0.00109 -0.70551 D2812 1.36554 -0.00007 0.00125 -0.00117 -0.00061 1.36493 D2813 0.87247 -0.00002 0.00015 -0.00040 -0.00062 0.87184 D2814 0.43152 -0.00008 -0.00349 -0.00126 -0.00469 0.42683 D2815 1.50765 -0.00009 -0.00512 -0.00128 -0.00692 1.50073 D2816 0.48386 -0.00001 -0.00343 -0.00106 -0.00424 0.47962 D2817 2.55599 -0.00018 -0.00186 -0.00332 -0.00594 2.55006 D2818 2.06292 -0.00013 -0.00295 -0.00254 -0.00595 2.05697 D2819 1.10694 0.00007 -0.00345 -0.00159 -0.00447 1.10247 D2820 2.18307 0.00006 -0.00509 -0.00161 -0.00670 2.17637 D2821 1.15928 0.00014 -0.00340 -0.00139 -0.00402 1.15526 D2822 -3.05177 -0.00003 -0.00183 -0.00365 -0.00572 -3.05749 D2823 2.73835 0.00002 -0.00292 -0.00287 -0.00573 2.73261 D2824 -0.16712 -0.00002 0.00257 -0.00011 0.00291 -0.16421 D2825 0.77601 0.00005 0.00630 0.00112 0.00787 0.78389 D2826 -1.02854 -0.00004 0.00441 0.00025 0.00452 -1.02401 D2827 -0.08540 0.00002 0.00815 0.00148 0.00949 -0.07591 D2828 -0.84887 0.00004 0.00255 0.00140 0.00404 -0.84483 D2829 0.09427 0.00010 0.00629 0.00263 0.00900 0.10327 D2830 2.06726 -0.00004 -0.01461 -0.00928 -0.02399 2.04328 D2831 3.01040 0.00002 -0.01087 -0.00804 -0.01902 2.99138 D2832 0.96794 -0.00011 -0.00215 -0.00147 -0.00363 0.96431 D2833 1.91108 -0.00005 0.00159 -0.00024 0.00134 1.91241 D2834 -0.16366 0.00004 -0.00340 -0.00145 -0.00532 -0.16898 D2835 -1.42418 -0.00003 -0.00140 -0.00238 -0.00294 -1.42712 D2836 0.15262 0.00003 -0.00157 -0.00035 -0.00204 0.15057 D2837 0.48622 -0.00004 -0.00249 -0.00185 -0.00475 0.48147 D2838 -1.74657 -0.00013 -0.00236 -0.00178 -0.00424 -1.75081 D2839 0.92297 -0.00002 -0.00137 -0.00192 -0.00347 0.91950 D2840 0.48173 0.00007 -0.00182 -0.00084 -0.00239 0.47934 D2841 -0.77880 0.00000 0.00019 -0.00177 0.00000 -0.77880 D2842 0.79800 0.00005 0.00001 0.00026 0.00089 0.79889 D2843 1.13161 -0.00001 -0.00090 -0.00123 -0.00182 1.12979 D2844 -1.10119 -0.00011 -0.00077 -0.00116 -0.00130 -1.10249 D2845 1.56835 0.00000 0.00022 -0.00131 -0.00054 1.56782 D2846 0.01762 -0.00001 -0.00174 -0.00020 -0.00236 0.01526 D2847 2.86041 0.00004 0.00076 -0.00051 0.00014 2.86055 D2848 2.22425 -0.00006 -0.00114 -0.00122 -0.00314 2.22111 D2849 1.03043 -0.00015 -0.00810 -0.00476 -0.01286 1.01757 D2850 1.17299 -0.00003 -0.00150 -0.00070 -0.00279 1.17020 D2851 -1.15235 0.00002 -0.00136 0.00054 -0.00089 -1.15324 D2852 1.69044 0.00007 0.00114 0.00024 0.00161 1.69205 D2853 1.05428 -0.00004 -0.00076 -0.00047 -0.00167 1.05261 D2854 -0.13954 -0.00012 -0.00772 -0.00401 -0.01138 -0.15093 D2855 0.00302 -0.00001 -0.00112 0.00004 -0.00132 0.00171 D2856 -2.20923 0.00004 -0.00153 0.00104 0.00000 -2.20922 D2857 0.63357 0.00009 0.00096 0.00073 0.00250 0.63607 D2858 -0.00259 -0.00001 -0.00093 0.00002 -0.00078 -0.00337 D2859 -1.19641 -0.00010 -0.00789 -0.00351 -0.01050 -1.20691 D2860 -1.05385 0.00002 -0.00129 0.00054 -0.00043 -1.05428 D2861 -2.85260 -0.00002 -0.00236 0.00086 -0.00172 -2.85432 D2862 -0.00980 0.00003 0.00014 0.00055 0.00077 -0.00903 D2863 -0.64596 -0.00007 -0.00176 -0.00016 -0.00250 -0.64847 D2864 -1.83978 -0.00016 -0.00872 -0.00370 -0.01222 -1.85200 D2865 -1.69722 -0.00004 -0.00212 0.00035 -0.00215 -1.69937 D2866 -0.87869 0.00017 0.00214 -0.00069 0.00104 -0.87765 D2867 1.96411 0.00022 0.00464 -0.00100 0.00353 1.96764 D2868 1.32795 0.00012 0.00274 -0.00171 0.00025 1.32820 D2869 0.13413 0.00003 -0.00422 -0.00524 -0.00946 0.12466 D2870 0.27669 0.00014 0.00238 -0.00119 0.00061 0.27730 D2871 1.79448 -0.00011 0.00054 -0.00073 -0.00089 1.79359 D2872 0.19054 0.00002 0.00716 0.00003 0.00615 0.19669 D2873 -0.45592 0.00002 0.00907 -0.00155 0.00647 -0.44945 D2874 1.47245 -0.00001 0.00049 -0.00011 0.00007 1.47251 D2875 0.82598 -0.00001 0.00240 -0.00168 0.00038 0.82637 D2876 -0.14632 0.00001 0.00202 -0.00044 0.00150 -0.14482 D2877 -0.79278 0.00001 0.00393 -0.00202 0.00182 -0.79096 D2878 -0.47317 0.00008 0.00348 0.00085 0.00432 -0.46885 D2879 -1.11964 0.00008 0.00540 -0.00073 0.00464 -1.11500 D2880 -0.90501 0.00003 0.00122 0.00077 0.00224 -0.90277 D2881 -1.55147 0.00003 0.00313 -0.00081 0.00256 -1.54892 D2882 1.78889 -0.00006 0.00149 -0.00044 0.00117 1.79006 D2883 1.14242 -0.00006 0.00340 -0.00202 0.00149 1.14391 D2884 -1.49099 -0.00009 -0.00077 -0.00182 -0.00182 -1.49281 D2885 0.00837 -0.00004 0.00094 -0.00021 0.00122 0.00958 D2886 0.79211 0.00002 0.00152 0.00037 0.00253 0.79463 D2887 1.62604 0.00003 0.00115 0.00050 0.00195 1.62800 D2888 0.78472 0.00004 0.00095 0.00027 0.00204 0.78676 D2889 2.38727 0.00000 0.00177 -0.00011 0.00180 2.38907 D2890 -0.78079 0.00000 0.00289 0.00039 0.00302 -0.77777 D2891 0.00295 0.00007 0.00348 0.00097 0.00433 0.00728 D2892 0.83689 0.00007 0.00310 0.00110 0.00375 0.84064 D2893 -0.00444 0.00008 0.00290 0.00087 0.00384 -0.00060 D2894 1.59812 0.00004 0.00372 0.00049 0.00359 1.60172 D2895 -1.62064 -0.00006 -0.00320 -0.00046 -0.00339 -1.62403 D2896 -0.83690 0.00000 -0.00262 0.00012 -0.00208 -0.83898 D2897 -0.00296 0.00001 -0.00299 0.00025 -0.00266 -0.00562 D2898 -0.84429 0.00002 -0.00319 0.00002 -0.00257 -0.84686 D2899 0.75827 -0.00002 -0.00237 -0.00036 -0.00281 0.75546 D2900 -0.80387 -0.00001 0.00015 0.00089 0.00105 -0.80282 D2901 -0.02013 0.00006 0.00073 0.00147 0.00236 -0.01777 D2902 0.81381 0.00006 0.00036 0.00160 0.00178 0.81559 D2903 -0.02752 0.00007 0.00015 0.00137 0.00187 -0.02565 D2904 1.57504 0.00003 0.00097 0.00099 0.00163 1.57667 D2905 -2.38048 -0.00011 -0.00265 0.00048 -0.00211 -2.38259 D2906 -1.59674 -0.00005 -0.00206 0.00106 -0.00080 -1.59754 D2907 -0.76280 -0.00004 -0.00244 0.00119 -0.00137 -0.76418 D2908 -1.60413 -0.00003 -0.00264 0.00096 -0.00128 -1.60542 D2909 -0.00157 -0.00007 -0.00182 0.00058 -0.00153 -0.00310 D2910 -0.20598 0.00000 -0.00395 -0.00017 -0.00376 -0.20974 D2911 -1.46874 -0.00002 -0.00130 -0.00142 -0.00227 -1.47101 D2912 0.89625 0.00006 -0.00264 -0.00046 -0.00321 0.89304 D2913 0.44623 0.00010 -0.00058 -0.00014 -0.00164 0.44459 D2914 0.13244 0.00002 -0.00192 0.00019 -0.00172 0.13072 D2915 -1.78300 0.00002 -0.00191 -0.00118 -0.00326 -1.78626 D2916 0.43653 0.00011 -0.00349 0.00160 -0.00119 0.43533 D2917 -0.82624 0.00009 -0.00084 0.00035 0.00029 -0.82594 D2918 1.53875 0.00018 -0.00219 0.00131 -0.00065 1.53810 D2919 1.08874 0.00022 -0.00013 0.00163 0.00092 1.08966 D2920 0.77494 0.00014 -0.00146 0.00196 0.00084 0.77579 D2921 -1.14049 0.00013 -0.00146 0.00059 -0.00070 -1.14119 D2922 1.56489 0.00002 -0.00270 0.00089 -0.00126 1.56363 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.048369 0.001800 NO RMS Displacement 0.002473 0.001200 NO Predicted change in Energy=-1.907140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.175319 4.216639 0.022470 2 34 0 1.431402 4.765034 0.398195 3 48 0 1.493074 4.606565 -2.383415 4 48 0 1.279656 2.220451 1.418639 5 34 0 4.323868 4.908194 -2.565609 6 34 0 5.410536 2.312256 1.485418 7 48 0 4.185411 2.382279 -3.449022 8 48 0 4.825469 -0.037721 -0.015370 9 34 0 1.443621 2.442232 -4.152832 10 34 0 2.012021 -0.044357 -0.024242 11 48 0 1.268919 0.083901 -2.731636 12 34 0 5.433391 0.086126 -2.775817 13 48 0 4.150440 -2.108583 -3.705086 14 34 0 5.405881 -2.494386 1.268310 15 34 0 1.437786 -2.061131 -4.384468 16 48 0 1.270839 -2.448758 1.234312 17 48 0 1.466389 -4.331729 -2.764086 18 34 0 1.402290 -4.849672 -0.024792 19 34 0 4.306204 -4.709327 -2.994320 20 48 0 4.141976 -4.268893 -0.340934 21 48 0 4.138417 -2.141127 3.625134 22 34 0 1.418507 -2.741857 3.967984 23 48 0 1.475737 -0.234926 5.193427 24 34 0 4.319520 -0.254952 5.536422 25 48 0 4.164399 1.805646 3.818004 26 34 0 1.435240 2.368444 4.173445 27 48 0 -1.521261 4.681774 0.058123 28 34 0 -4.328228 4.929395 0.356510 29 48 0 -4.213213 4.330691 -2.225682 30 48 0 -4.502763 2.435600 1.542743 31 34 0 -1.327285 5.164578 -2.655329 32 34 0 -1.512350 2.205403 1.386020 33 48 0 -1.509488 2.675684 -3.820458 34 48 0 -2.090229 -0.019157 -0.019995 35 34 0 -4.362043 2.578507 -4.194178 36 34 0 -4.937749 0.028889 0.005043 37 48 0 -4.539481 0.186497 -2.831395 38 34 0 -1.538312 0.101350 -2.664033 39 48 0 -1.690218 -2.309735 -4.026747 40 34 0 -1.537324 -2.359685 1.203893 41 34 0 -4.476051 -2.120511 -4.382842 42 48 0 -4.532710 -2.487307 1.332896 43 48 0 -4.370351 -4.045027 -2.580575 44 34 0 -4.432802 -4.881237 -0.079824 45 34 0 -1.394959 -4.855189 -3.119219 46 48 0 -1.644857 -4.634767 -0.414182 47 48 0 -1.559753 -2.349239 4.016787 48 34 0 -4.371540 -2.713542 4.071886 49 48 0 -4.227297 -0.191816 4.863478 50 34 0 -1.359795 -0.254741 5.795718 51 48 0 -1.537798 2.012451 4.225483 52 34 0 -4.338243 2.408681 4.308077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055428 0.0049678 0.0049638 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9053.8166629727 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31705 LenP2D= 65850. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94499715 A.U. after 11 cycles Convg = 0.8369D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31705 LenP2D= 65850. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000736250 0.000879621 -0.000111605 2 34 -0.000898130 -0.000592636 -0.001215117 3 48 0.001175557 -0.000499139 0.000475065 4 48 -0.000765620 0.000551866 0.000412490 5 34 -0.000224686 -0.001390757 -0.000318951 6 34 0.000978714 -0.000000784 0.000159863 7 48 0.000025807 0.001287075 0.000227576 8 48 -0.000133029 -0.000099810 -0.001538553 9 34 -0.000466380 0.001457649 0.000518889 10 34 0.000113428 0.000629210 0.000136670 11 48 -0.001710706 -0.001879256 0.000443991 12 34 0.000094885 -0.000788569 0.000336433 13 48 -0.001126015 0.000785212 -0.000529606 14 34 -0.000326547 0.000275170 0.000621040 15 34 0.000325500 0.000964086 0.000684765 16 48 -0.000385537 -0.003254245 0.000953401 17 48 0.001748114 0.001633269 0.000605603 18 34 0.000576221 0.001214759 -0.000027380 19 34 -0.000900059 -0.000931608 0.001366257 20 48 0.001201928 -0.001004959 -0.000588299 21 48 0.000195682 -0.000523702 -0.001293116 22 34 0.000906152 0.000917817 0.001158558 23 48 -0.000769919 -0.000509823 -0.000346916 24 34 -0.000172436 0.000140839 0.000788240 25 48 0.000071334 0.000825711 -0.000206391 26 34 0.000877959 -0.000184725 0.001256832 27 48 0.000805639 0.000299259 0.000188924 28 34 0.000246055 0.000092832 0.000085509 29 48 -0.001312469 -0.000360836 -0.000569916 30 48 -0.000310006 -0.000432985 -0.000528855 31 34 0.000069432 0.000560231 -0.000149633 32 34 -0.002109123 0.000493490 0.000555532 33 48 0.000402114 0.000124625 0.001446515 34 48 -0.000015669 -0.000427232 0.002016183 35 34 0.000137332 0.000500765 -0.001825682 36 34 -0.000507494 -0.000287607 0.000151785 37 48 0.001192806 0.000359553 0.000669066 38 34 -0.000681655 -0.001267165 -0.000202958 39 48 0.001226944 -0.000270820 -0.002317440 40 34 -0.000114894 -0.000719841 -0.000288095 41 34 0.000328393 -0.000495086 0.000533729 42 48 0.000496615 0.001238021 0.000532359 43 48 -0.000304387 -0.000148319 -0.000475963 44 34 -0.000556747 -0.000109275 0.000848013 45 34 0.000582774 0.000788116 -0.000561593 46 48 -0.001245337 0.000137853 -0.001739943 47 48 -0.000144916 0.000069819 -0.000594284 48 34 -0.000727684 0.000318160 0.000127948 49 48 0.000703024 -0.001604971 -0.000295721 50 34 0.000545093 -0.000271017 -0.000778473 51 48 0.001672854 0.000301704 -0.000580745 52 34 -0.000054663 0.001208453 -0.000216000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254245 RMS 0.000859765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000840179 RMS 0.000074540 Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 50 51 DE= -7.57D-04 DEPred=-1.91D-04 R= 3.97D+00 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D+00 9.1893D-01 Trust test= 3.97D+00 RLast= 3.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00213 0.00371 0.00700 0.00742 0.00912 Eigenvalues --- 0.01061 0.01250 0.01274 0.01345 0.01391 Eigenvalues --- 0.01428 0.01500 0.01555 0.01618 0.01729 Eigenvalues --- 0.01773 0.01863 0.01922 0.02003 0.02035 Eigenvalues --- 0.02082 0.02117 0.02190 0.02242 0.02252 Eigenvalues --- 0.02324 0.02358 0.02391 0.02455 0.02491 Eigenvalues --- 0.02570 0.02657 0.02692 0.02709 0.02803 Eigenvalues --- 0.02920 0.02926 0.03007 0.03142 0.03267 Eigenvalues --- 0.03317 0.03362 0.03408 0.03514 0.03527 Eigenvalues --- 0.03626 0.03653 0.03718 0.03806 0.03840 Eigenvalues --- 0.03849 0.03876 0.04006 0.04073 0.04270 Eigenvalues --- 0.04423 0.04564 0.04664 0.04725 0.04751 Eigenvalues --- 0.04852 0.04983 0.05042 0.05129 0.05239 Eigenvalues --- 0.05370 0.05552 0.05719 0.05907 0.05969 Eigenvalues --- 0.06226 0.06275 0.06436 0.06719 0.06759 Eigenvalues --- 0.07027 0.07692 0.07737 0.08819 0.09727 Eigenvalues --- 0.11297 0.11467 0.12365 0.12732 0.12927 Eigenvalues --- 0.13599 0.13843 0.14037 0.14297 0.14415 Eigenvalues --- 0.15102 0.15113 0.15352 0.15948 0.16178 Eigenvalues --- 0.16613 0.16694 0.17135 0.17328 0.17523 Eigenvalues --- 0.18111 0.18329 0.18683 0.19020 0.19234 Eigenvalues --- 0.19615 0.19759 0.20229 0.20552 0.20626 Eigenvalues --- 0.20818 0.21245 0.21801 0.21893 0.22108 Eigenvalues --- 0.22135 0.22301 0.22754 0.23064 0.23323 Eigenvalues --- 0.23843 0.24235 0.24350 0.24463 0.24711 Eigenvalues --- 0.25159 0.25417 0.25675 0.26159 0.26413 Eigenvalues --- 0.26736 0.26925 0.27341 0.27637 0.28204 Eigenvalues --- 0.28678 0.28787 0.29041 0.29148 0.29375 Eigenvalues --- 0.29774 0.30039 0.30217 0.30901 0.31367 Eigenvalues --- 0.31751 0.31924 0.34159 0.34534 0.48781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.27833096D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.63012 -1.04222 -0.69372 0.26121 -0.15539 Iteration 1 RMS(Cart)= 0.00546430 RMS(Int)= 0.00034868 Iteration 2 RMS(Cart)= 0.00005904 RMS(Int)= 0.00033161 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.33525 -0.00009 -0.02188 -0.00325 -0.02475 5.31050 R2 6.84873 0.00019 0.00598 -0.00133 0.00485 6.85358 R3 7.15079 0.00007 -0.01290 -0.00143 -0.01409 7.13670 R4 5.07013 0.00009 -0.00759 0.00125 -0.00612 5.06401 R5 5.10319 -0.00028 0.00160 -0.00438 -0.00265 5.10053 R6 7.41973 0.00006 -0.03692 -0.01206 -0.04878 7.37095 R7 8.13323 -0.00013 -0.01737 -0.00846 -0.02596 8.10727 R8 8.49727 -0.00010 -0.02977 -0.00394 -0.03366 8.46362 R9 5.26629 0.00030 0.00574 0.00377 0.00948 5.27577 R10 5.18875 0.00017 0.00018 -0.00091 -0.00043 5.18832 R11 5.61881 0.00022 0.04147 -0.00341 0.03795 5.65676 R12 8.49215 0.00011 -0.00645 -0.00175 -0.00840 8.48375 R13 6.89987 0.00005 0.00047 -0.01389 -0.01328 6.88658 R14 5.28367 0.00030 0.02266 0.00241 0.02510 5.30878 R15 8.58235 -0.00004 0.00994 -0.00298 0.00690 8.58925 R16 7.33179 -0.00006 -0.00912 -0.01010 -0.01960 7.31219 R17 5.45727 -0.00012 -0.02921 -0.00388 -0.03319 5.42408 R18 7.27208 -0.00004 0.00805 0.00448 0.01269 7.28477 R19 8.39356 -0.00005 0.02723 0.00346 0.03019 8.42375 R20 5.25997 0.00007 0.00974 -0.00404 0.00530 5.26526 R21 8.82114 -0.00004 -0.02098 -0.01263 -0.03381 8.78733 R22 8.83041 -0.00020 -0.01440 -0.01339 -0.02840 8.80201 R23 8.51769 -0.00019 0.03595 -0.00437 0.03131 8.54900 R24 7.13375 -0.00012 0.00963 0.00310 0.01271 7.14646 R25 5.22162 -0.00055 -0.00347 -0.00572 -0.00945 5.21216 R26 7.50063 -0.00003 -0.00101 -0.01350 -0.01466 7.48597 R27 5.27656 0.00004 -0.01201 0.00189 -0.01081 5.26576 R28 8.11519 -0.00004 0.02764 -0.00248 0.02519 8.14038 R29 7.52569 -0.00044 -0.02982 -0.01967 -0.04973 7.47596 R30 5.06356 0.00071 0.00142 0.00772 0.00915 5.07271 R31 5.38391 -0.00026 -0.00635 -0.00520 -0.01151 5.37240 R32 5.08841 0.00022 0.00614 0.00330 0.00930 5.09771 R33 8.02990 -0.00013 -0.01257 -0.00463 -0.01745 8.01245 R34 5.35041 0.00013 -0.01570 -0.00276 -0.01847 5.33194 R35 7.14684 -0.00001 0.01281 -0.00180 0.01075 7.15759 R36 5.09980 -0.00038 0.00495 -0.00463 -0.00061 5.09919 R37 8.50054 -0.00010 -0.00848 -0.00022 -0.00885 8.49169 R38 5.31669 0.00009 -0.00361 0.00515 0.00181 5.31850 R39 8.45997 0.00000 0.01041 0.00066 0.01080 8.47077 R40 5.34661 -0.00009 0.01079 -0.00043 0.01061 5.35723 R41 8.09680 -0.00011 -0.00146 -0.00636 -0.00829 8.08850 R42 5.35160 -0.00001 0.02344 -0.00108 0.02266 5.37426 R43 8.45327 -0.00003 0.01860 -0.00112 0.01705 8.47032 R44 8.12274 -0.00014 0.00294 -0.01076 -0.00848 8.11426 R45 8.05068 -0.00012 -0.00636 -0.00478 -0.01199 8.03869 R46 8.13456 -0.00015 -0.01926 -0.00886 -0.02847 8.10609 R47 5.21374 -0.00063 -0.00923 -0.00872 -0.01794 5.19580 R48 5.31098 -0.00011 -0.00455 -0.00705 -0.01162 5.29937 R49 5.31630 -0.00027 -0.01174 -0.01047 -0.02217 5.29412 R50 7.08528 -0.00016 -0.01624 0.00462 -0.01103 7.07424 R51 5.12723 0.00061 0.01088 0.00392 0.01451 5.14174 R52 8.89238 -0.00022 -0.02705 -0.01594 -0.04387 8.84852 R53 8.35290 0.00037 0.08063 0.01252 0.09368 8.44658 R54 7.46918 -0.00009 0.01411 -0.00877 0.00603 7.47521 R55 8.16035 -0.00011 0.00750 -0.00369 0.00378 8.16414 R56 5.30654 -0.00012 -0.01192 -0.00611 -0.01820 5.28833 R57 7.59738 -0.00020 -0.03912 -0.02050 -0.05944 7.53794 R58 5.11493 0.00023 -0.00643 0.00068 -0.00572 5.10921 R59 5.28526 0.00009 0.01183 0.00725 0.01951 5.30476 R60 6.82188 -0.00022 0.02048 0.00810 0.03038 6.85227 R61 5.10342 -0.00055 -0.00084 -0.00464 -0.00616 5.09727 R62 7.55525 -0.00050 0.03030 -0.01536 0.01236 7.56761 R63 5.11833 -0.00006 -0.00966 -0.00242 -0.01209 5.10625 R64 5.10082 -0.00023 0.00203 -0.00222 -0.00095 5.09987 R65 5.27165 -0.00020 0.02984 -0.00169 0.02986 5.30151 R66 8.35998 0.00048 0.09031 0.01525 0.10627 8.46626 R67 5.12914 0.00084 0.02493 0.00727 0.03182 5.16096 R68 7.08023 -0.00006 -0.00401 0.00783 0.00455 7.08478 R69 7.07921 0.00007 0.02246 0.00935 0.03128 7.11049 R70 5.20299 -0.00040 0.00308 -0.00419 -0.00164 5.20135 R71 8.58061 -0.00005 0.04253 -0.00404 0.03883 8.61944 R72 8.18778 -0.00016 0.00837 -0.00419 0.00405 8.19182 R73 5.30964 -0.00018 -0.00904 -0.00211 -0.01113 5.29851 R74 7.55830 -0.00018 -0.03877 -0.01982 -0.05840 7.49990 R75 7.50303 -0.00020 -0.01524 -0.01086 -0.02561 7.47741 R76 5.26963 -0.00004 0.03901 0.00140 0.04189 5.31151 R77 6.82251 -0.00007 0.01636 0.00969 0.02799 6.85050 R78 7.47504 -0.00009 -0.02512 -0.01796 -0.04112 7.43392 R79 5.53772 -0.00028 -0.02247 -0.00536 -0.02784 5.50988 R80 7.39019 0.00005 -0.01971 -0.00747 -0.02547 7.36472 R81 5.32592 0.00001 -0.00600 0.00249 -0.00306 5.32286 R82 5.09225 -0.00074 0.00071 -0.00170 -0.00170 5.09055 R83 8.50526 0.00002 -0.01568 0.00454 -0.01094 8.49432 R84 5.30348 0.00034 0.00512 0.00679 0.01157 5.31505 R85 6.86130 -0.00011 0.03596 -0.00819 0.02823 6.88952 R86 5.08595 -0.00011 -0.01022 -0.00316 -0.01247 5.07349 R87 7.46738 -0.00022 -0.01546 -0.02082 -0.03707 7.43031 R88 5.27423 0.00039 0.02986 0.00314 0.03342 5.30765 R89 6.88769 -0.00025 0.01286 -0.01557 -0.00244 6.88525 R90 5.28432 0.00008 0.01715 -0.00209 0.01490 5.29923 R91 7.33569 -0.00009 -0.00499 -0.00272 -0.00768 7.32802 R92 5.47805 -0.00032 -0.03847 -0.00378 -0.04205 5.43600 R93 7.33570 -0.00013 -0.00096 -0.00186 -0.00210 7.33359 R94 5.07879 0.00003 0.00515 0.00005 0.00589 5.08468 R95 5.30855 0.00019 0.00472 0.00398 0.00877 5.31732 R96 5.35477 -0.00013 -0.00123 -0.00109 -0.00202 5.35275 R97 6.70404 -0.00027 -0.00732 -0.01857 -0.02616 6.67788 R98 7.59161 -0.00011 0.00313 -0.00172 0.00222 7.59383 R99 5.22110 -0.00003 -0.00701 -0.01447 -0.02146 5.19964 R100 5.31003 -0.00001 -0.00063 -0.00208 -0.00462 5.30541 R101 8.25184 0.00003 0.01326 -0.00882 0.00398 8.25582 R102 8.94952 -0.00009 0.00452 -0.01077 -0.00621 8.94331 R103 9.35222 -0.00021 -0.01001 -0.01077 -0.02077 9.33145 R104 5.01379 -0.00017 0.00068 -0.00540 -0.00480 5.00899 R105 5.22899 -0.00002 0.00374 -0.00112 0.00295 5.23194 R106 7.98982 -0.00013 0.00053 -0.01157 -0.01073 7.97909 R107 5.73449 -0.00022 0.02931 -0.02059 0.00871 5.74319 R108 6.70586 -0.00009 0.00871 -0.01202 -0.00344 6.70242 R109 4.98804 0.00022 -0.00626 0.00076 -0.00564 4.98241 R110 7.93858 0.00003 0.00932 -0.00121 0.00813 7.94671 R111 5.67551 -0.00030 0.01232 -0.01675 -0.00326 5.67225 R112 7.14314 -0.00018 -0.01197 -0.01667 -0.02876 7.11438 R113 5.45931 -0.00005 0.00813 0.00242 0.01067 5.46998 R114 9.29486 0.00021 0.03189 -0.00439 0.02696 9.32182 R115 9.31157 0.00012 0.02759 -0.00592 0.02072 9.33229 R116 8.01887 -0.00034 -0.01680 -0.01329 -0.03041 7.98847 R117 7.59829 -0.00018 0.01522 -0.00438 0.01074 7.60903 R118 5.23521 -0.00017 -0.00863 -0.00078 -0.00928 5.22593 R119 5.20458 -0.00010 0.00712 -0.01165 -0.00444 5.20014 R120 5.09157 0.00011 0.01665 -0.00069 0.01654 5.10811 R121 5.37840 -0.00047 -0.01066 -0.01891 -0.02750 5.35090 R122 8.87225 -0.00002 0.03308 -0.00463 0.02825 8.90050 R123 5.43972 -0.00072 -0.01780 -0.00779 -0.02537 5.41434 R124 7.64234 -0.00015 0.01210 0.00304 0.01555 7.65789 R125 5.33336 -0.00020 0.02127 -0.00431 0.01713 5.35049 R126 9.43532 -0.00004 0.02204 -0.01327 0.00873 9.44405 R127 5.38201 0.00003 -0.00260 0.00164 -0.00078 5.38123 R128 7.05683 0.00001 -0.02220 -0.00138 -0.02379 7.03304 R129 5.10928 -0.00015 0.00863 -0.00442 0.00415 5.11343 R130 8.75431 0.00027 0.04891 0.00338 0.05262 8.80693 R131 5.09935 -0.00014 0.00332 -0.00387 -0.00046 5.09889 R132 7.04232 0.00013 -0.01454 -0.00249 -0.01709 7.02522 R133 8.79435 0.00015 0.04594 -0.00264 0.04365 8.83801 R134 8.86487 -0.00001 0.04150 -0.00381 0.03812 8.90299 R135 8.95513 -0.00026 0.01108 -0.01144 -0.00007 8.95506 R136 5.21317 -0.00020 0.02274 -0.00921 0.01373 5.22690 R137 5.42086 0.00030 0.02287 0.00017 0.02334 5.44420 R138 5.43062 0.00014 0.02946 -0.00672 0.02296 5.45358 R139 7.50636 0.00012 0.05643 0.01620 0.07311 7.57947 R140 5.25510 -0.00013 -0.00466 -0.00385 -0.00877 5.24633 R141 9.35187 0.00022 0.01942 -0.00383 0.01451 9.36638 R142 8.01683 -0.00010 0.02107 -0.00740 0.01378 8.03061 R143 5.24153 0.00042 0.02461 -0.00167 0.02372 5.26525 R144 5.31933 0.00030 0.01986 0.00466 0.02517 5.34450 R145 6.62369 0.00009 0.00697 0.00148 0.00804 6.63173 R146 5.13718 0.00044 0.02188 0.00476 0.02699 5.16416 R147 8.11889 0.00022 0.05398 0.00733 0.05890 8.17779 R148 5.27966 0.00022 0.03518 -0.00774 0.02863 5.30828 R149 5.31580 -0.00002 0.02563 -0.00197 0.02453 5.34034 R150 4.98655 0.00032 0.01109 0.00037 0.01023 4.99678 R151 7.96562 -0.00006 0.02899 -0.00501 0.02412 7.98974 R152 5.25625 -0.00021 0.00516 -0.00749 -0.00250 5.25374 R153 7.55975 0.00017 0.05544 0.00868 0.06431 7.62405 R154 7.57325 0.00012 0.04775 0.00741 0.05506 7.62832 R155 5.20249 0.00028 0.01521 0.00274 0.01758 5.22007 R156 7.97893 0.00005 0.00218 -0.00453 -0.00231 7.97662 R157 4.98433 0.00026 0.01078 -0.00095 0.00866 4.99299 R158 6.67300 -0.00002 0.00334 -0.00413 -0.00127 6.67173 R159 5.32661 0.00053 0.01417 0.00049 0.01518 5.34178 R160 5.15042 0.00060 0.02236 0.00589 0.02873 5.17914 R161 9.42296 0.00002 0.04293 -0.01239 0.02974 9.45271 R162 5.35893 0.00018 0.01083 0.00017 0.01116 5.37010 R163 6.67776 0.00002 -0.02126 -0.00647 -0.02742 6.65034 R164 5.20670 -0.00008 0.00897 -0.00136 0.00718 5.21388 R165 8.25193 -0.00010 0.01622 -0.00505 0.01020 8.26214 R166 5.00207 0.00015 -0.01365 -0.00268 -0.01697 4.98510 R167 6.68099 -0.00019 -0.01068 -0.01023 -0.02147 6.65952 R168 5.02943 -0.00057 0.01218 -0.00989 0.00197 5.03140 R169 5.22245 -0.00017 0.00034 -0.00339 -0.00338 5.21907 R170 5.34706 -0.00007 0.00835 -0.00239 0.00615 5.35321 A1 1.70330 0.00000 0.01043 -0.00235 0.00766 1.71096 A2 2.10532 0.00002 0.01361 0.00223 0.01558 2.12090 A3 1.78330 0.00004 0.00562 0.00004 0.00561 1.78891 A4 1.91770 0.00004 0.01057 0.00206 0.01261 1.93031 A5 1.56025 -0.00002 0.00388 0.00047 0.00434 1.56459 A6 0.89296 0.00002 0.01228 -0.00201 0.01002 0.90298 A7 2.45596 -0.00004 0.01127 0.00197 0.01304 2.46900 A8 1.78474 -0.00001 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0.01039 -0.04141 D1835 0.17696 -0.00021 -0.02225 0.00725 -0.01523 0.16173 D1836 1.94133 0.00000 0.00387 -0.00091 0.00305 1.94438 D1837 0.10247 0.00001 0.00555 0.00057 0.00614 0.10861 D1838 -0.38784 0.00012 0.01049 0.00129 0.01162 -0.37623 D1839 1.67527 0.00001 0.00007 -0.00092 -0.00058 1.67469 D1840 1.84212 -0.00006 -0.01727 -0.00229 -0.01897 1.82315 D1841 0.50443 0.00001 0.00109 -0.00124 -0.00014 0.50429 D1842 -0.15541 -0.00005 0.00018 -0.00103 -0.00077 -0.15618 D1843 -0.64572 0.00006 0.00513 -0.00031 0.00470 -0.64102 D1844 1.41739 -0.00005 -0.00530 -0.00252 -0.00749 1.40990 D1845 1.58424 -0.00012 -0.02263 -0.00389 -0.02588 1.55835 D1846 0.24655 -0.00005 -0.00428 -0.00284 -0.00705 0.23950 D1847 -0.94804 0.00003 -0.00091 0.00207 0.00113 -0.94691 D1848 -1.43836 0.00013 0.00403 0.00279 0.00661 -1.43175 D1849 0.62476 0.00002 -0.00639 0.00058 -0.00559 0.61917 D1850 0.79160 -0.00004 -0.02372 -0.00078 -0.02398 0.76762 D1851 -0.54608 0.00002 -0.00537 0.00027 -0.00515 -0.55123 D1852 1.81497 0.00007 0.00371 0.00533 0.00884 1.82382 D1853 1.32466 0.00017 0.00866 0.00605 0.01432 1.33898 D1854 -2.89542 0.00007 -0.00177 0.00384 0.00213 -2.89329 D1855 -2.72857 0.00000 -0.01910 0.00248 -0.01627 -2.74483 D1856 2.21693 0.00006 -0.00075 0.00353 0.00257 2.21950 D1857 0.49894 -0.00007 0.00250 -0.00091 0.00158 0.50052 D1858 1.37176 -0.00003 0.00450 0.00006 0.00453 1.37629 D1859 0.01209 -0.00002 -0.00579 -0.00152 -0.00721 0.00488 D1860 2.18808 -0.00012 0.00280 -0.00131 0.00144 2.18952 D1861 -0.87807 -0.00004 -0.00148 -0.00088 -0.00235 -0.88042 D1862 -0.00525 0.00000 0.00052 0.00009 0.00060 -0.00465 D1863 -1.36492 0.00001 -0.00977 -0.00149 -0.01114 -1.37606 D1864 0.81107 -0.00010 -0.00118 -0.00127 -0.00249 0.80858 D1865 0.00582 -0.00006 -0.00419 -0.00090 -0.00493 0.00089 D1866 0.87864 -0.00002 -0.00219 0.00007 -0.00198 0.87666 D1867 -0.48103 -0.00002 -0.01248 -0.00151 -0.01371 -0.49475 D1868 1.69496 -0.00012 -0.00389 -0.00130 -0.00507 1.68989 D1869 -1.70588 0.00006 0.00165 0.00152 0.00315 -1.70273 D1870 -0.83306 0.00009 0.00365 0.00249 0.00610 -0.82696 D1871 -2.19274 0.00010 -0.00664 0.00091 -0.00563 -2.19837 D1872 -0.01675 0.00000 0.00194 0.00112 0.00301 -0.01373 D1873 0.94327 -0.00001 0.00388 0.00018 0.00443 0.94770 D1874 0.16305 0.00000 -0.00805 -0.00009 -0.00814 0.15491 D1875 -0.09031 -0.00002 -0.00510 -0.00111 -0.00611 -0.09643 D1876 -1.79368 -0.00003 0.00059 -0.00500 -0.00383 -1.79751 D1877 1.42370 -0.00008 0.00029 -0.00012 0.00071 1.42440 D1878 0.64348 -0.00008 -0.01164 -0.00039 -0.01186 0.63162 D1879 0.39012 -0.00010 -0.00869 -0.00141 -0.00984 0.38028 D1880 -1.31325 -0.00011 -0.00300 -0.00529 -0.00755 -1.32080 D1881 0.51305 0.00004 0.02056 0.00269 0.02303 0.53608 D1882 -0.26717 0.00005 0.00863 0.00242 0.01046 -0.25671 D1883 -0.52053 0.00002 0.01158 0.00140 0.01248 -0.50804 D1884 -2.22390 0.00001 0.01726 -0.00249 0.01477 -2.20913 D1885 -0.82275 0.00006 0.03007 0.00359 0.03367 -0.78908 D1886 -1.60296 0.00007 0.01814 0.00332 0.02110 -1.58186 D1887 -1.85633 0.00005 0.02109 0.00230 0.02313 -1.83320 D1888 2.72349 0.00004 0.02678 -0.00158 0.02541 2.74890 D1889 -0.65416 0.00005 0.01658 0.00309 0.01979 -0.63437 D1890 -1.43438 0.00005 0.00465 0.00281 0.00722 -1.42716 D1891 -1.68774 0.00003 0.00760 0.00179 0.00925 -1.67850 D1892 2.89207 0.00002 0.01329 -0.00209 0.01153 2.90360 D1893 1.43091 -0.00002 0.00065 -0.00045 0.00021 1.43113 D1894 -0.00204 -0.00001 -0.00629 -0.00058 -0.00688 -0.00892 D1895 0.49940 -0.00004 -0.01047 -0.00089 -0.01136 0.48803 D1896 -0.23241 -0.00001 -0.00530 -0.00110 -0.00643 -0.23883 D1897 0.93899 0.00002 -0.00025 0.00166 0.00144 0.94043 D1898 -1.63653 -0.00009 0.00601 -0.00072 0.00518 -1.63135 D1899 -1.40065 0.00005 0.00527 0.00207 0.00738 -1.39327 D1900 -1.52984 -0.00002 0.00139 -0.00132 -0.00012 -1.52995 D1901 -1.02840 -0.00004 -0.00279 -0.00163 -0.00460 -1.03300 D1902 -1.76020 -0.00002 0.00238 -0.00184 0.00033 -1.75987 D1903 -0.58881 0.00001 0.00743 0.00092 0.00821 -0.58060 D1904 3.11886 -0.00009 0.01369 -0.00146 0.01194 3.13080 D1905 -2.92844 0.00004 0.01295 0.00133 0.01414 -2.91430 D1906 -1.72288 0.00005 0.00509 -0.00059 0.00447 -1.71841 D1907 -1.22145 0.00002 0.00092 -0.00090 -0.00001 -1.22146 D1908 -1.95325 0.00005 0.00609 -0.00111 0.00492 -1.94833 D1909 -0.78185 0.00008 0.01114 0.00165 0.01279 -0.76906 D1910 2.92581 -0.00003 0.01740 -0.00073 0.01653 2.94234 D1911 -3.12149 0.00010 0.01665 0.00206 0.01873 -3.10276 D1912 -0.43450 -0.00004 -0.01645 -0.00255 -0.01856 -0.45306 D1913 0.06693 -0.00006 -0.02063 -0.00286 -0.02304 0.04389 D1914 -0.66487 -0.00004 -0.01546 -0.00307 -0.01811 -0.68298 D1915 0.50653 -0.00001 -0.01041 -0.00031 -0.01024 0.49629 D1916 -2.06899 -0.00011 -0.00415 -0.00269 -0.00650 -2.07549 D1917 -1.83311 0.00002 -0.00489 0.00010 -0.00430 -1.83741 D1918 0.49792 -0.00004 -0.01597 -0.00081 -0.01674 0.48118 D1919 0.99935 -0.00007 -0.02014 -0.00112 -0.02122 0.97813 D1920 0.26755 -0.00004 -0.01498 -0.00133 -0.01629 0.25127 D1921 1.43895 -0.00001 -0.00993 0.00143 -0.00841 1.43053 D1922 -1.13657 -0.00012 -0.00366 -0.00095 -0.00468 -1.14125 D1923 -0.90069 0.00001 -0.00441 0.00184 -0.00248 -0.90316 D1924 -0.96457 -0.00002 0.00205 0.00001 0.00173 -0.96284 D1925 0.20450 0.00006 0.01601 0.00268 0.01909 0.22360 D1926 -0.49348 0.00000 0.00509 0.00177 0.00640 -0.48708 D1927 -0.00412 0.00002 0.00694 0.00146 0.00833 0.00421 D1928 1.37982 0.00002 -0.00064 0.00036 -0.00049 1.37933 D1929 1.61524 0.00002 0.01257 0.00364 0.01579 1.63103 D1930 -0.50603 -0.00002 0.00048 0.00091 0.00130 -0.50474 D1931 0.66304 0.00006 0.01444 0.00359 0.01866 0.68170 D1932 -0.03495 0.00000 0.00352 0.00268 0.00597 -0.02898 D1933 0.45442 0.00002 0.00537 0.00237 0.00790 0.46232 D1934 1.83836 0.00003 -0.00221 0.00127 -0.00092 1.83744 D1935 2.07378 0.00003 0.01100 0.00455 0.01535 2.08913 D1936 -1.45559 0.00000 0.01193 0.00028 0.01164 -1.44395 D1937 -0.28652 0.00008 0.02589 0.00295 0.02901 -0.25751 D1938 -0.98451 0.00002 0.01497 0.00204 0.01632 -0.96819 D1939 -0.49514 0.00004 0.01682 0.00174 0.01825 -0.47689 D1940 0.88880 0.00004 0.00924 0.00064 0.00943 0.89823 D1941 1.12422 0.00004 0.02245 0.00391 0.02570 1.14992 D1942 0.58782 -0.00003 -0.01045 -0.00085 -0.01133 0.57649 D1943 1.75689 0.00005 0.00351 0.00182 0.00603 1.76292 D1944 1.05890 0.00000 -0.00741 0.00091 -0.00666 1.05225 D1945 1.54827 0.00001 -0.00556 0.00060 -0.00473 1.54354 D1946 2.93221 0.00002 -0.01315 -0.00050 -0.01355 2.91866 D1947 -3.11555 0.00002 0.00007 0.00278 0.00273 -3.11283 D1948 0.75817 -0.00008 -0.00584 0.00028 -0.00561 0.75256 D1949 1.92724 0.00000 0.00813 0.00295 0.01176 1.93900 D1950 1.22925 -0.00006 -0.00279 0.00204 -0.00093 1.22832 D1951 1.71861 -0.00004 -0.00094 0.00174 0.00100 1.71962 D1952 3.10256 -0.00003 -0.00853 0.00064 -0.00782 3.09474 D1953 -2.94521 -0.00003 0.00469 0.00391 0.00845 -2.93675 D1954 0.75457 -0.00001 -0.00863 0.00395 -0.00475 0.74981 D1955 1.41144 0.00002 -0.00321 0.00357 0.00030 1.41175 D1956 0.81395 -0.00006 -0.00765 0.00290 -0.00471 0.80923 D1957 1.47082 -0.00002 -0.00223 0.00252 0.00034 1.47116 D1958 -0.44381 -0.00008 -0.01009 -0.00080 -0.01094 -0.45475 D1959 0.21307 -0.00005 -0.00466 -0.00118 -0.00588 0.20719 D1960 -1.09462 -0.00011 -0.00896 -0.00282 -0.01147 -1.10609 D1961 -0.43775 -0.00008 -0.00354 -0.00320 -0.00641 -0.44416 D1962 -0.78510 -0.00007 -0.01136 -0.00025 -0.01157 -0.79668 D1963 -0.12823 -0.00004 -0.00593 -0.00063 -0.00652 -0.13475 D1964 -1.54759 -0.00003 -0.00792 0.00096 -0.00685 -1.55444 D1965 -0.89071 0.00000 -0.00250 0.00058 -0.00180 -0.89251 D1966 -1.51419 -0.00013 -0.01194 -0.00624 -0.01815 -1.53234 D1967 -1.81508 -0.00010 -0.00517 -0.00565 -0.01074 -1.82582 D1968 -0.93456 -0.00011 -0.00805 -0.00527 -0.01321 -0.94777 D1969 0.23678 -0.00008 -0.01320 -0.00509 -0.01811 0.21867 D1970 0.91048 -0.00015 -0.00841 -0.00506 -0.01331 0.89717 D1971 -0.25980 -0.00004 -0.00886 -0.00146 -0.01056 -0.27035 D1972 -0.56069 -0.00001 -0.00210 -0.00087 -0.00314 -0.56383 D1973 0.31983 -0.00003 -0.00498 -0.00049 -0.00561 0.31422 D1974 1.49118 0.00000 -0.01013 -0.00031 -0.01052 1.48066 D1975 2.16488 -0.00006 -0.00534 -0.00028 -0.00572 2.15916 D1976 -1.29995 -0.00005 -0.00583 -0.00249 -0.00843 -1.30838 D1977 -1.60084 -0.00002 0.00093 -0.00190 -0.00101 -1.60186 D1978 -0.72032 -0.00003 -0.00195 -0.00152 -0.00348 -0.72381 D1979 0.45102 0.00000 -0.00709 -0.00134 -0.00839 0.44263 D1980 1.12472 -0.00007 -0.00231 -0.00131 -0.00359 1.12114 D1981 0.78442 -0.00007 -0.00743 -0.00207 -0.00962 0.77480 D1982 0.48354 -0.00004 -0.00067 -0.00149 -0.00221 0.48133 D1983 1.36406 -0.00005 -0.00354 -0.00110 -0.00468 1.35938 D1984 2.53540 -0.00002 -0.00869 -0.00092 -0.00959 2.52582 D1985 -3.07408 -0.00009 -0.00390 -0.00090 -0.00478 -3.07887 D1986 0.29229 -0.00004 -0.00381 -0.00094 -0.00483 0.28746 D1987 -0.00860 -0.00001 0.00295 -0.00035 0.00258 -0.00601 D1988 0.87193 -0.00002 0.00007 0.00003 0.00011 0.87204 D1989 2.04327 0.00001 -0.00508 0.00021 -0.00479 2.03847 D1990 2.71697 -0.00006 -0.00029 0.00024 0.00001 2.71698 D1991 -2.70978 -0.00003 0.00006 -0.00478 -0.00470 -2.71449 D1992 -1.48293 -0.00003 -0.00715 -0.00383 -0.01108 -1.49400 D1993 -3.04636 -0.00006 -0.00014 -0.00290 -0.00253 -3.04889 D1994 1.83247 -0.00007 0.00894 -0.00373 0.00597 1.83844 D1995 -1.57050 0.00005 0.00300 0.00458 0.00772 -1.56278 D1996 0.76194 0.00003 0.00448 0.00058 0.00499 0.76693 D1997 -3.13953 -0.00001 -0.00113 -0.00079 -0.00199 -3.14152 D1998 2.39240 0.00001 -0.00356 0.00128 -0.00234 2.39006 D1999 1.55332 0.00002 -0.00001 0.00052 0.00040 1.55372 D2000 1.58616 -0.00002 -0.00923 -0.00284 -0.01219 1.57397 D2001 0.00259 0.00000 0.00458 -0.00078 0.00372 0.00631 D2002 2.38430 -0.00004 -0.00103 -0.00215 -0.00327 2.38103 D2003 1.63305 -0.00002 -0.00345 -0.00008 -0.00361 1.62944 D2004 0.79397 -0.00001 0.00010 -0.00084 -0.00087 0.79310 D2005 0.82681 -0.00005 -0.00913 -0.00421 -0.01346 0.81335 D2006 -2.38132 0.00001 0.00377 -0.00025 0.00353 -2.37779 D2007 0.00039 -0.00002 -0.00185 -0.00162 -0.00345 -0.00306 D2008 -0.75087 0.00000 -0.00427 0.00045 -0.00379 -0.75466 D2009 -1.58994 0.00000 -0.00072 -0.00031 -0.00106 -1.59100 D2010 -1.55710 -0.00004 -0.00994 -0.00368 -0.01365 -1.57075 D2011 -1.62001 0.00003 0.00451 -0.00028 0.00419 -1.61581 D2012 0.76171 -0.00001 -0.00110 -0.00166 -0.00279 0.75892 D2013 0.01045 0.00001 -0.00352 0.00042 -0.00313 0.00732 D2014 -0.82862 0.00001 0.00003 -0.00034 -0.00040 -0.82902 D2015 -0.79578 -0.00003 -0.00920 -0.00371 -0.01299 -0.80877 D2016 -0.77779 -0.00001 0.00663 -0.00296 0.00372 -0.77407 D2017 1.60392 -0.00005 0.00102 -0.00433 -0.00326 1.60066 D2018 0.85266 -0.00003 -0.00141 -0.00226 -0.00361 0.84906 D2019 0.01359 -0.00002 0.00215 -0.00302 -0.00087 0.01272 D2020 0.04643 -0.00006 -0.00708 -0.00639 -0.01346 0.03297 D2021 -0.78331 0.00003 0.00941 -0.00006 0.00932 -0.77399 D2022 1.59840 0.00000 0.00379 -0.00144 0.00233 1.60074 D2023 0.84715 0.00002 0.00137 0.00064 0.00199 0.84914 D2024 0.00808 0.00002 0.00492 -0.00012 0.00473 0.01280 D2025 0.04092 -0.00002 -0.00430 -0.00349 -0.00786 0.03305 D2026 -0.79940 -0.00004 0.00107 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-0.00022 -0.00055 -0.00076 0.00620 D2746 0.77703 -0.00005 -0.00669 -0.00308 -0.00977 0.76726 D2747 -0.81680 -0.00001 -0.00130 -0.00290 -0.00424 -0.82104 D2748 -0.76233 -0.00002 -0.00328 -0.00295 -0.00585 -0.76818 D2749 0.01744 -0.00003 0.00042 -0.00072 -0.00025 0.01718 D2750 0.86563 -0.00004 -0.01025 -0.00174 -0.01181 0.85382 D2751 1.63570 -0.00009 -0.01671 -0.00428 -0.02082 1.61488 D2752 0.04187 -0.00006 -0.01132 -0.00409 -0.01529 0.02658 D2753 -2.40069 0.00008 0.01564 0.00139 0.01723 -2.38346 D2754 -1.62092 0.00007 0.01934 0.00361 0.02282 -1.59810 D2755 -0.77274 0.00006 0.00868 0.00259 0.01127 -0.76147 D2756 -0.00266 0.00000 0.00221 0.00006 0.00225 -0.00041 D2757 -1.59649 0.00003 0.00760 0.00024 0.00779 -1.58870 D2758 1.58097 -0.00006 -0.02051 -0.00512 -0.02495 1.55602 D2759 0.86614 -0.00004 -0.00956 -0.00404 -0.01359 0.85256 D2760 -0.08199 -0.00011 -0.01551 -0.00602 -0.02141 -0.10340 D2761 0.17466 0.00002 0.00153 -0.00023 0.00151 0.17617 D2762 -0.77347 -0.00005 -0.00442 -0.00220 -0.00632 -0.77978 D2763 1.03621 0.00001 0.00203 0.00066 0.00262 1.03883 D2764 0.08808 -0.00006 -0.00392 -0.00131 -0.00520 0.08288 D2765 -0.95527 0.00007 -0.00142 0.00122 -0.00029 -0.95555 D2766 -1.90340 0.00000 -0.00737 -0.00075 -0.00811 -1.91151 D2767 -2.04533 0.00011 0.02494 0.01201 0.03749 -2.00784 D2768 -2.99347 0.00004 0.01899 0.01004 0.02967 -2.96380 D2769 1.55653 -0.00004 0.01005 0.00352 0.01353 1.57006 D2770 0.01112 -0.00003 -0.00238 -0.00077 -0.00309 0.00803 D2771 0.93149 0.00000 0.00065 0.00037 0.00119 0.93268 D2772 -0.90930 -0.00007 -0.00611 -0.00170 -0.00782 -0.91713 D2773 0.01107 -0.00004 -0.00307 -0.00055 -0.00355 0.00752 D2774 0.77236 -0.00005 -0.00877 -0.00365 -0.01226 0.76010 D2775 -0.21697 -0.00015 -0.03032 -0.01244 -0.04361 -0.26058 D2776 -0.86085 -0.00003 -0.00359 -0.00221 -0.00578 -0.86663 D2777 0.71121 -0.00008 -0.00884 -0.00377 -0.01238 0.69883 D2778 -1.31635 -0.00012 -0.01271 -0.00776 -0.02008 -1.33643 D2779 1.34809 -0.00006 -0.00440 -0.00146 -0.00568 1.34241 D2780 0.35876 -0.00015 -0.02595 -0.01025 -0.03703 0.32173 D2781 -0.28512 -0.00003 0.00077 -0.00001 0.00080 -0.28432 D2782 1.28695 -0.00008 -0.00447 -0.00158 -0.00580 1.28114 D2783 -0.74062 -0.00012 -0.00835 -0.00557 -0.01350 -0.75412 D2784 1.62764 -0.00004 -0.00503 -0.00102 -0.00592 1.62172 D2785 0.63831 -0.00013 -0.02658 -0.00982 -0.03727 0.60104 D2786 -0.00557 -0.00001 0.00014 0.00042 0.00056 -0.00501 D2787 1.56649 -0.00006 -0.00510 -0.00114 -0.00604 1.56045 D2788 -0.46107 -0.00010 -0.00898 -0.00513 -0.01374 -0.47481 D2789 -1.09810 0.00001 0.00362 0.00171 0.00553 -1.09257 D2790 -2.08743 -0.00009 -0.01793 -0.00709 -0.02582 -2.11325 D2791 -2.73131 0.00003 0.00879 0.00315 0.01201 -2.71930 D2792 -1.15924 -0.00002 0.00355 0.00159 0.00541 -1.15384 D2793 3.09638 -0.00006 -0.00033 -0.00240 -0.00229 3.09409 D2794 -0.41900 0.00006 0.00184 0.00158 0.00343 -0.41557 D2795 -1.40833 -0.00003 -0.01971 -0.00722 -0.02792 -1.43624 D2796 -2.05221 0.00009 0.00701 0.00302 0.00991 -2.04230 D2797 -0.48014 0.00004 0.00177 0.00146 0.00331 -0.47683 D2798 -2.50771 0.00000 -0.00211 -0.00253 -0.00439 -2.51210 D2799 -1.62555 0.00003 0.00119 0.00179 0.00289 -1.62267 D2800 -0.55166 0.00003 0.00334 0.00246 0.00586 -0.54580 D2801 -1.57276 0.00008 0.00385 0.00182 0.00555 -1.56721 D2802 0.49767 -0.00004 -0.00917 0.00084 -0.00819 0.48948 D2803 0.00459 -0.00001 -0.00497 0.00024 -0.00471 -0.00012 D2804 -1.32544 0.00000 -0.00498 0.00095 -0.00409 -1.32953 D2805 -0.25155 0.00000 -0.00282 0.00161 -0.00112 -0.25267 D2806 -1.27265 0.00005 -0.00232 0.00097 -0.00142 -1.27408 D2807 0.79778 -0.00007 -0.01534 0.00000 -0.01516 0.78262 D2808 0.30470 -0.00004 -0.01113 -0.00061 -0.01168 0.29301 D2809 -0.75830 0.00003 0.00166 0.00156 0.00322 -0.75508 D2810 0.31560 0.00003 0.00381 0.00222 0.00619 0.32179 D2811 -0.70551 0.00008 0.00432 0.00158 0.00588 -0.69963 D2812 1.36493 -0.00004 -0.00871 0.00061 -0.00786 1.35707 D2813 0.87184 -0.00001 -0.00450 0.00000 -0.00438 0.86747 D2814 0.42683 -0.00005 -0.00251 -0.00151 -0.00394 0.42289 D2815 1.50073 -0.00005 -0.00036 -0.00085 -0.00098 1.49975 D2816 0.47962 0.00000 0.00015 -0.00149 -0.00128 0.47834 D2817 2.55006 -0.00012 -0.01288 -0.00246 -0.01502 2.53503 D2818 2.05697 -0.00009 -0.00867 -0.00307 -0.01154 2.04543 D2819 1.10247 0.00005 -0.00505 -0.00215 -0.00741 1.09507 D2820 2.17637 0.00006 -0.00289 -0.00149 -0.00444 2.17193 D2821 1.15526 0.00011 -0.00239 -0.00213 -0.00474 1.15052 D2822 -3.05749 -0.00002 -0.01541 -0.00310 -0.01849 -3.07597 D2823 2.73261 0.00001 -0.01120 -0.00371 -0.01500 2.71761 D2824 -0.16421 -0.00004 -0.00378 -0.00044 -0.00439 -0.16860 D2825 0.78389 0.00000 0.00213 0.00172 0.00389 0.78777 D2826 -1.02401 -0.00003 -0.00482 -0.00131 -0.00618 -1.03019 D2827 -0.07591 0.00001 0.00110 0.00085 0.00210 -0.07382 D2828 -0.84483 0.00001 0.00610 0.00117 0.00723 -0.83760 D2829 0.10327 0.00006 0.01201 0.00333 0.01550 0.11877 D2830 2.04328 -0.00001 -0.03119 -0.01417 -0.04580 1.99748 D2831 2.99138 0.00003 -0.02527 -0.01201 -0.03753 2.95385 D2832 0.96431 -0.00010 -0.00164 -0.00240 -0.00397 0.96034 D2833 1.91241 -0.00005 0.00428 -0.00024 0.00430 1.91671 D2834 -0.16898 0.00005 -0.00247 -0.00275 -0.00499 -0.17397 D2835 -1.42712 -0.00003 -0.01629 -0.00547 -0.02217 -1.44929 D2836 0.15057 0.00003 -0.00059 -0.00085 -0.00136 0.14921 D2837 0.48147 0.00000 -0.00358 -0.00138 -0.00473 0.47674 D2838 -1.75081 -0.00010 -0.01193 -0.00536 -0.01752 -1.76834 D2839 0.91950 -0.00001 -0.01044 -0.00261 -0.01296 0.90654 D2840 0.47934 0.00006 -0.00505 -0.00060 -0.00563 0.47370 D2841 -0.77880 -0.00002 -0.01886 -0.00332 -0.02282 -0.80162 D2842 0.79889 0.00004 -0.00317 0.00131 -0.00201 0.79689 D2843 1.12979 0.00001 -0.00615 0.00077 -0.00538 1.12441 D2844 -1.10249 -0.00009 -0.01450 -0.00321 -0.01817 -1.12066 D2845 1.56782 0.00000 -0.01301 -0.00046 -0.01360 1.55421 D2846 0.01526 0.00000 -0.00293 -0.00141 -0.00428 0.01098 D2847 2.86055 0.00003 -0.00781 -0.00068 -0.00851 2.85204 D2848 2.22111 -0.00005 -0.01000 -0.00255 -0.01243 2.20868 D2849 1.01757 -0.00010 -0.01465 -0.00329 -0.01774 0.99984 D2850 1.17020 -0.00002 -0.00554 -0.00154 -0.00692 1.16328 D2851 -1.15324 0.00001 -0.00024 -0.00015 -0.00043 -1.15367 D2852 1.69205 0.00005 -0.00512 0.00058 -0.00467 1.68738 D2853 1.05261 -0.00003 -0.00731 -0.00129 -0.00858 1.04403 D2854 -0.15093 -0.00009 -0.01196 -0.00203 -0.01389 -0.16482 D2855 0.00171 0.00000 -0.00285 -0.00028 -0.00308 -0.00137 D2856 -2.20922 0.00003 0.00542 0.00005 0.00522 -2.20401 D2857 0.63607 0.00006 0.00054 0.00079 0.00098 0.63705 D2858 -0.00337 -0.00002 -0.00165 -0.00108 -0.00293 -0.00630 D2859 -1.20691 -0.00007 -0.00630 -0.00182 -0.00824 -1.21515 D2860 -1.05428 0.00001 0.00280 -0.00007 0.00257 -1.05171 D2861 -2.85432 0.00000 0.00555 -0.00007 0.00549 -2.84883 D2862 -0.00903 0.00004 0.00067 0.00067 0.00126 -0.00777 D2863 -0.64847 -0.00004 -0.00152 -0.00120 -0.00266 -0.65113 D2864 -1.85200 -0.00010 -0.00617 -0.00194 -0.00797 -1.85998 D2865 -1.69937 -0.00001 0.00293 -0.00019 0.00284 -1.69653 D2866 -0.87765 0.00010 -0.03519 -0.01144 -0.04660 -0.92426 D2867 1.96764 0.00013 -0.04007 -0.01071 -0.05084 1.91680 D2868 1.32820 0.00005 -0.04226 -0.01257 -0.05476 1.27345 D2869 0.12466 -0.00001 -0.04692 -0.01331 -0.06006 0.06460 D2870 0.27730 0.00008 -0.03781 -0.01156 -0.04925 0.22804 D2871 1.79359 -0.00008 -0.00109 -0.00172 -0.00260 1.79099 D2872 0.19669 0.00000 -0.00903 0.00077 -0.00776 0.18893 D2873 -0.44945 -0.00001 -0.01716 -0.00152 -0.01846 -0.46792 D2874 1.47251 0.00000 0.00202 0.00136 0.00360 1.47611 D2875 0.82637 0.00000 -0.00611 -0.00094 -0.00710 0.81927 D2876 -0.14482 0.00000 -0.00412 0.00009 -0.00398 -0.14880 D2877 -0.79096 0.00000 -0.01225 -0.00221 -0.01469 -0.80565 D2878 -0.46885 0.00004 -0.00063 0.00047 -0.00018 -0.46903 D2879 -1.11500 0.00003 -0.00877 -0.00183 -0.01089 -1.12588 D2880 -0.90277 0.00003 0.00602 0.00241 0.00855 -0.89423 D2881 -1.54892 0.00003 -0.00212 0.00011 -0.00216 -1.55107 D2882 1.79006 -0.00003 -0.00144 0.00134 0.00005 1.79011 D2883 1.14391 -0.00003 -0.00957 -0.00096 -0.01065 1.13326 D2884 -1.49281 -0.00007 -0.00777 -0.00091 -0.00896 -1.50177 D2885 0.00958 -0.00004 -0.00570 -0.00086 -0.00668 0.00290 D2886 0.79463 -0.00001 -0.00456 -0.00106 -0.00578 0.78886 D2887 1.62800 0.00000 -0.00337 -0.00021 -0.00365 1.62435 D2888 0.78676 0.00002 -0.00395 0.00207 -0.00213 0.78463 D2889 2.38907 0.00000 -0.00671 0.00024 -0.00650 2.38257 D2890 -0.77777 -0.00003 -0.00585 -0.00185 -0.00762 -0.78539 D2891 0.00728 0.00000 -0.00471 -0.00204 -0.00672 0.00056 D2892 0.84064 0.00001 -0.00352 -0.00120 -0.00459 0.83605 D2893 -0.00060 0.00003 -0.00410 0.00108 -0.00306 -0.00366 D2894 1.60172 0.00001 -0.00687 -0.00075 -0.00744 1.59428 D2895 -1.62403 -0.00003 0.00376 -0.00094 0.00273 -1.62130 D2896 -0.83898 0.00000 0.00490 -0.00114 0.00364 -0.83534 D2897 -0.00562 0.00001 0.00609 -0.00029 0.00577 0.00015 D2898 -0.84686 0.00004 0.00551 0.00199 0.00729 -0.83957 D2899 0.75546 0.00001 0.00274 0.00015 0.00291 0.75837 D2900 -0.80282 0.00001 0.00707 0.00165 0.00872 -0.79410 D2901 -0.01777 0.00004 0.00821 0.00146 0.00962 -0.00815 D2902 0.81559 0.00005 0.00940 0.00230 0.01175 0.82734 D2903 -0.02565 0.00007 0.00882 0.00458 0.01328 -0.01238 D2904 1.57667 0.00004 0.00606 0.00275 0.00890 1.58556 D2905 -2.38259 -0.00007 0.00730 -0.00046 0.00680 -2.37579 D2906 -1.59754 -0.00003 0.00844 -0.00065 0.00771 -1.58983 D2907 -0.76418 -0.00003 0.00963 0.00019 0.00984 -0.75434 D2908 -1.60542 0.00000 0.00905 0.00247 0.01136 -1.59406 D2909 -0.00310 -0.00003 0.00629 0.00064 0.00698 0.00388 D2910 -0.20974 0.00004 -0.00123 -0.00026 -0.00159 -0.21132 D2911 -1.47101 -0.00001 -0.00834 -0.00197 -0.01049 -1.48150 D2912 0.89304 0.00007 -0.00279 -0.00090 -0.00367 0.88937 D2913 0.44459 0.00009 -0.00092 0.00162 0.00085 0.44544 D2914 0.13072 0.00004 0.00279 0.00047 0.00329 0.13401 D2915 -1.78626 0.00004 -0.00796 -0.00194 -0.00990 -1.79616 D2916 0.43533 0.00011 0.00362 0.00225 0.00577 0.44110 D2917 -0.82594 0.00006 -0.00350 0.00054 -0.00313 -0.82907 D2918 1.53810 0.00015 0.00206 0.00161 0.00369 1.54180 D2919 1.08966 0.00017 0.00392 0.00413 0.00821 1.09786 D2920 0.77579 0.00011 0.00763 0.00298 0.01064 0.78643 D2921 -1.14119 0.00011 -0.00312 0.00057 -0.00255 -1.14374 D2922 1.56363 0.00000 0.00405 -0.00046 0.00351 1.56714 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.103653 0.001800 NO RMS Displacement 0.005465 0.001200 NO Predicted change in Energy=-6.016735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.156157 -3.725520 -1.960776 2 34 0 -1.432113 -4.410236 -1.871626 3 48 0 -1.457935 -2.971038 -4.263759 4 48 0 -1.266851 -2.625652 0.208263 5 34 0 -4.315116 -3.161869 -4.575758 6 34 0 -5.431098 -2.725602 0.197871 7 48 0 -4.147012 -0.513185 -4.173248 8 48 0 -4.829097 0.043873 -0.025706 9 34 0 -1.413479 -0.214867 -4.805631 10 34 0 -2.014727 0.049618 -0.008175 11 48 0 -1.236488 1.190283 -2.448943 12 34 0 -5.412066 1.220846 -2.538009 13 48 0 -4.113257 3.582524 -2.324854 14 34 0 -5.421120 1.630325 2.259167 15 34 0 -1.384586 3.866000 -2.919952 16 48 0 -1.263965 1.576549 2.217450 17 48 0 -1.457048 5.177527 -0.441014 18 34 0 -1.396849 4.304350 2.229970 19 34 0 -4.251768 5.549058 -0.483851 20 48 0 -4.130598 3.928713 1.664724 21 48 0 -4.168149 0.199246 4.173650 22 34 0 -1.445451 0.570999 4.773193 23 48 0 -1.508531 -2.236246 4.708923 24 34 0 -4.342260 -2.351704 4.992397 25 48 0 -4.181726 -3.360093 2.502972 26 34 0 -1.453134 -4.044397 2.566207 27 48 0 1.540068 -4.162108 -2.126951 28 34 0 4.343352 -4.530854 -1.956703 29 48 0 4.236546 -2.791424 -3.953924 30 48 0 4.508103 -2.878661 0.258784 31 34 0 1.350102 -3.325337 -4.741267 32 34 0 1.519577 -2.603202 0.207884 33 48 0 1.545532 -0.582676 -4.631743 34 48 0 2.123721 0.023547 0.003097 35 34 0 4.388097 -0.330085 -4.886863 36 34 0 4.970753 -0.031045 0.022794 37 48 0 4.562428 1.164829 -2.566224 38 34 0 1.561106 1.149600 -2.392196 39 48 0 1.660215 3.932291 -2.492188 40 34 0 1.538876 1.514921 2.174301 41 34 0 4.463986 3.923413 -2.862914 42 48 0 4.525879 1.584616 2.372307 43 48 0 4.319277 4.795297 -0.370812 44 34 0 4.390041 4.358007 2.233966 45 34 0 1.397542 5.769618 -0.486396 46 48 0 1.594487 4.300838 1.819087 47 48 0 1.514194 0.192587 4.671701 48 34 0 4.331693 0.485023 4.898911 49 48 0 4.170046 -2.100334 4.400053 50 34 0 1.305542 -2.498211 5.244869 51 48 0 1.505579 -3.755883 2.794183 52 34 0 4.309443 -4.150110 2.706563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055387 0.0049792 0.0049693 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9056.5844794073 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31719 LenP2D= 65861. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94607392 A.U. after 13 cycles Convg = 0.7109D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31719 LenP2D= 65861. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000832462 0.000380471 -0.000662348 2 34 -0.000413443 -0.000364330 -0.000112996 3 48 0.001184535 -0.000097521 -0.001323374 4 48 -0.000521493 0.000706553 0.000018694 5 34 0.000417930 -0.000128241 0.001475607 6 34 0.000090959 0.000499507 0.000404931 7 48 0.000436370 0.000510745 -0.000266452 8 48 -0.000012929 0.000315341 -0.001633701 9 34 -0.000480216 -0.000186980 0.000541188 10 34 0.000207312 0.000048199 -0.000228190 11 48 -0.001724316 -0.001197998 0.000352741 12 34 -0.000389008 -0.000209180 0.000408657 13 48 -0.000927697 0.000153275 0.000086084 14 34 -0.000073663 -0.000545121 0.000570252 15 34 0.000385027 0.001021691 -0.000081555 16 48 -0.000310271 -0.001847793 0.000998769 17 48 0.000577630 0.000392221 0.002637909 18 34 0.000458669 0.000333289 -0.000209570 19 34 -0.000058979 0.000409755 -0.001483727 20 48 0.000741813 -0.000923731 -0.000041467 21 48 0.000434478 0.000339159 -0.000480603 22 34 0.000631825 0.000341378 0.000707741 23 48 0.000251127 0.000102887 -0.000114613 24 34 -0.000470465 -0.000608043 0.000009868 25 48 0.000322527 0.000430833 -0.000098813 26 34 0.000518088 -0.000024911 0.000210513 27 48 -0.000319505 0.000340402 -0.000082780 28 34 0.000397447 0.000031706 0.000078301 29 48 -0.001315291 -0.000480475 -0.000036433 30 48 -0.000089210 -0.000306584 -0.000230447 31 34 0.000804905 -0.000263475 -0.000024644 32 34 -0.000748888 0.000855439 0.000423230 33 48 -0.000261816 0.001288804 0.000985481 34 48 0.000000085 -0.000576749 0.001864987 35 34 0.000427681 0.000713180 -0.001280783 36 34 -0.000314788 -0.000332102 -0.000643073 37 48 0.000986792 0.000526660 0.000171434 38 34 -0.000933614 -0.001842206 0.000276111 39 48 0.000758111 -0.000368469 -0.001432272 40 34 -0.000293358 -0.000770208 -0.000670217 41 34 0.000192780 -0.000084649 0.000166285 42 48 0.000231352 0.001290344 0.000048117 43 48 -0.000277345 -0.000397149 -0.000096547 44 34 -0.000298020 -0.000082115 0.000711456 45 34 0.000243306 0.000541314 -0.000637215 46 48 -0.001072472 -0.000270497 -0.000768939 47 48 0.000822159 0.000198901 -0.000216406 48 34 -0.000248263 0.001028925 -0.000167152 49 48 0.000298853 -0.002639636 0.000512124 50 34 0.000011446 0.000232178 -0.000142953 51 48 0.000971076 -0.000056220 -0.000209678 52 34 -0.000416770 0.001571228 -0.000283530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639636 RMS 0.000719341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795101 RMS 0.000059360 Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 51 52 DE= -1.08D-03 DEPred=-6.02D-04 R= 1.79D+00 SS= 1.41D+00 RLast= 8.28D-01 DXNew= 5.0454D+00 2.4829D+00 Trust test= 1.79D+00 RLast= 8.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00157 0.00351 0.00684 0.00745 0.00899 Eigenvalues --- 0.01053 0.01246 0.01270 0.01329 0.01400 Eigenvalues --- 0.01430 0.01476 0.01553 0.01620 0.01728 Eigenvalues --- 0.01775 0.01847 0.01920 0.02004 0.02033 Eigenvalues --- 0.02088 0.02122 0.02198 0.02246 0.02270 Eigenvalues --- 0.02332 0.02374 0.02397 0.02443 0.02487 Eigenvalues --- 0.02566 0.02653 0.02695 0.02723 0.02795 Eigenvalues --- 0.02914 0.02927 0.03016 0.03136 0.03287 Eigenvalues --- 0.03349 0.03385 0.03422 0.03508 0.03517 Eigenvalues --- 0.03601 0.03663 0.03702 0.03792 0.03827 Eigenvalues --- 0.03866 0.03875 0.04008 0.04091 0.04244 Eigenvalues --- 0.04413 0.04549 0.04666 0.04703 0.04729 Eigenvalues --- 0.04857 0.05031 0.05049 0.05120 0.05249 Eigenvalues --- 0.05397 0.05543 0.05708 0.05888 0.05954 Eigenvalues --- 0.06226 0.06268 0.06449 0.06701 0.06740 Eigenvalues --- 0.07045 0.07679 0.07703 0.08776 0.09662 Eigenvalues --- 0.11262 0.11393 0.12416 0.12721 0.12907 Eigenvalues --- 0.13655 0.13879 0.14015 0.14371 0.14432 Eigenvalues --- 0.15105 0.15140 0.15402 0.15945 0.16160 Eigenvalues --- 0.16554 0.16712 0.17100 0.17216 0.17457 Eigenvalues --- 0.18123 0.18344 0.18678 0.18966 0.19245 Eigenvalues --- 0.19604 0.19788 0.20224 0.20554 0.20608 Eigenvalues --- 0.20869 0.21241 0.21761 0.21917 0.22092 Eigenvalues --- 0.22148 0.22278 0.22764 0.23156 0.23360 Eigenvalues --- 0.23872 0.24244 0.24368 0.24482 0.24722 Eigenvalues --- 0.25098 0.25358 0.25623 0.26200 0.26414 Eigenvalues --- 0.26657 0.26933 0.27295 0.27685 0.28276 Eigenvalues --- 0.28710 0.28801 0.28999 0.29097 0.29430 Eigenvalues --- 0.29665 0.29988 0.30197 0.30905 0.31342 Eigenvalues --- 0.31824 0.31978 0.34125 0.34592 0.48832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-5.43550138D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75703 -1.59736 0.20000 0.93866 -0.29833 Iteration 1 RMS(Cart)= 0.00205803 RMS(Int)= 0.00018524 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00017705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31050 -0.00008 -0.00038 -0.00262 -0.00301 5.30749 R2 6.85358 -0.00002 0.00075 0.00080 0.00162 6.85520 R3 7.13670 -0.00012 0.00024 -0.00236 -0.00195 7.13475 R4 5.06401 0.00026 -0.00003 0.00153 0.00153 5.06554 R5 5.10053 0.00001 -0.00592 -0.00400 -0.00969 5.09084 R6 7.37095 -0.00001 -0.02107 -0.00136 -0.02243 7.34852 R7 8.10727 -0.00011 -0.01249 -0.00400 -0.01652 8.09075 R8 8.46362 -0.00012 -0.00160 -0.00514 -0.00669 8.45693 R9 5.27577 0.00023 0.00486 0.00226 0.00705 5.28283 R10 5.18832 0.00013 0.00050 -0.00049 -0.00012 5.18820 R11 5.65676 0.00003 0.00132 0.00336 0.00488 5.66164 R12 8.48375 0.00019 -0.00207 0.00165 -0.00037 8.48338 R13 6.88658 -0.00019 -0.01629 -0.00348 -0.01991 6.86667 R14 5.30878 -0.00024 0.00277 -0.00054 0.00221 5.31099 R15 8.58925 -0.00007 -0.00769 0.00034 -0.00736 8.58190 R16 7.31219 0.00017 -0.00341 -0.00082 -0.00409 7.30810 R17 5.42408 0.00011 -0.00060 -0.00154 -0.00219 5.42189 R18 7.28477 0.00009 0.01461 -0.00165 0.01301 7.29778 R19 8.42375 0.00002 0.00628 0.00384 0.01021 8.43396 R20 5.26526 -0.00006 -0.00378 0.00001 -0.00365 5.26161 R21 8.78733 -0.00018 -0.01272 -0.00394 -0.01659 8.77074 R22 8.80201 -0.00022 -0.01489 -0.00535 -0.02002 8.78200 R23 8.54900 -0.00017 -0.00940 0.00009 -0.00933 8.53967 R24 7.14646 0.00002 0.01004 -0.00271 0.00721 7.15367 R25 5.21216 -0.00030 -0.00732 -0.00399 -0.01109 5.20108 R26 7.48597 -0.00002 -0.01012 0.00087 -0.00915 7.47681 R27 5.26576 0.00010 0.00458 -0.00243 0.00243 5.26818 R28 8.14038 -0.00005 0.00066 0.00242 0.00314 8.14352 R29 7.47596 -0.00015 -0.00849 -0.00374 -0.01233 7.46363 R30 5.07271 -0.00006 0.00875 -0.00152 0.00714 5.07985 R31 5.37240 -0.00032 -0.00657 -0.00514 -0.01179 5.36062 R32 5.09771 -0.00019 0.00534 -0.00307 0.00225 5.09996 R33 8.01245 0.00002 -0.00964 0.00086 -0.00876 8.00369 R34 5.33194 -0.00003 -0.00244 -0.00119 -0.00344 5.32850 R35 7.15759 -0.00016 0.00326 -0.00255 0.00072 7.15831 R36 5.09919 -0.00001 -0.00569 -0.00334 -0.00839 5.09080 R37 8.49169 -0.00005 0.00329 -0.00255 0.00056 8.49226 R38 5.31850 0.00001 0.00908 -0.00380 0.00515 5.32365 R39 8.47077 0.00000 0.00251 0.00150 0.00417 8.47494 R40 5.35723 -0.00029 -0.00089 -0.00376 -0.00487 5.35236 R41 8.08850 -0.00009 -0.01028 -0.00494 -0.01532 8.07318 R42 5.37426 -0.00039 -0.00096 -0.00342 -0.00465 5.36961 R43 8.47032 -0.00002 0.00091 0.00172 0.00294 8.47326 R44 8.11426 -0.00017 -0.01525 -0.00607 -0.02136 8.09290 R45 8.03869 -0.00014 -0.00710 -0.00171 -0.00867 8.03002 R46 8.10609 -0.00009 -0.01202 -0.00472 -0.01681 8.08927 R47 5.19580 -0.00007 -0.01150 -0.00261 -0.01398 5.18182 R48 5.29937 -0.00013 -0.00777 -0.00132 -0.00912 5.29025 R49 5.29412 -0.00009 -0.01179 -0.00032 -0.01212 5.28201 R50 7.07424 0.00023 0.01251 -0.00263 0.00942 7.08367 R51 5.14174 0.00062 0.00467 0.00056 0.00523 5.14697 R52 8.84852 -0.00020 -0.01759 -0.00695 -0.02423 8.82428 R53 8.44658 0.00016 0.01310 0.00745 0.02051 8.46708 R54 7.47521 -0.00017 -0.00136 -0.00116 -0.00284 7.47237 R55 8.16414 -0.00008 0.00427 0.00105 0.00536 8.16950 R56 5.28833 0.00005 -0.00287 -0.00029 -0.00309 5.28525 R57 7.53794 -0.00005 -0.00463 -0.00764 -0.01228 7.52566 R58 5.10921 -0.00005 0.00181 -0.00359 -0.00177 5.10744 R59 5.30476 0.00019 0.01114 -0.00023 0.01079 5.31555 R60 6.85227 0.00018 0.02468 0.00153 0.02569 6.87795 R61 5.09727 0.00018 -0.00829 0.00023 -0.00756 5.08971 R62 7.56761 -0.00027 -0.02595 -0.00919 -0.03430 7.53331 R63 5.10625 -0.00002 -0.00263 -0.00438 -0.00685 5.09940 R64 5.09987 -0.00012 -0.00186 -0.00444 -0.00577 5.09410 R65 5.30151 -0.00028 -0.00307 0.00023 -0.00374 5.29777 R66 8.46626 0.00015 0.01479 0.00986 0.02442 8.49068 R67 5.16096 0.00032 0.00960 0.00137 0.01121 5.17218 R68 7.08478 0.00020 0.01873 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0.01456 2.04866 D1801 -0.54259 0.00011 0.00933 0.00333 0.01253 -0.53007 D1802 -0.51544 0.00000 0.00817 0.00363 0.01220 -0.50324 D1803 -1.02398 0.00001 0.00877 0.00460 0.01378 -1.01021 D1804 -0.33872 0.00006 0.01679 0.00493 0.02214 -0.31658 D1805 0.86402 -0.00002 0.00646 0.00252 0.00954 0.87356 D1806 1.09923 0.00001 0.00879 0.00445 0.01363 1.11286 D1807 -1.47747 -0.00001 0.00753 0.00346 0.01160 -1.46587 D1808 1.73624 0.00004 0.00026 -0.00160 -0.00162 1.73463 D1809 1.22770 0.00005 0.00085 -0.00064 -0.00004 1.22766 D1810 1.91296 0.00010 0.00888 -0.00031 0.00832 1.92128 D1811 3.11570 0.00002 -0.00146 -0.00272 -0.00428 3.11143 D1812 -2.93227 0.00005 0.00087 -0.00079 -0.00019 -2.93247 D1813 0.77421 0.00003 -0.00038 -0.00178 -0.00222 0.77199 D1814 1.55319 -0.00002 -0.00205 -0.00117 -0.00354 1.54965 D1815 1.04464 -0.00001 -0.00146 -0.00020 -0.00196 1.04268 D1816 1.72990 0.00005 0.00657 0.00013 0.00640 1.73630 D1817 2.93264 -0.00004 -0.00377 -0.00228 -0.00620 2.92645 D1818 -3.11533 -0.00001 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0.01891 0.18064 D1836 1.94438 0.00002 -0.00272 0.00079 -0.00198 1.94240 D1837 0.10861 0.00000 -0.00184 0.00059 -0.00129 0.10732 D1838 -0.37623 0.00003 -0.00358 0.00126 -0.00224 -0.37846 D1839 1.67469 0.00001 -0.00224 0.00067 -0.00172 1.67297 D1840 1.82315 0.00002 -0.00088 0.00016 -0.00111 1.82203 D1841 0.50429 0.00000 -0.00467 -0.00005 -0.00474 0.49955 D1842 -0.15618 0.00003 -0.00604 -0.00084 -0.00696 -0.16314 D1843 -0.64102 0.00005 -0.00778 -0.00016 -0.00791 -0.64893 D1844 1.40990 0.00003 -0.00643 -0.00075 -0.00740 1.40250 D1845 1.55835 0.00005 -0.00508 -0.00126 -0.00679 1.55157 D1846 0.23950 0.00002 -0.00887 -0.00148 -0.01042 0.22908 D1847 -0.94691 0.00001 0.00092 0.00040 0.00131 -0.94560 D1848 -1.43175 0.00004 -0.00082 0.00108 0.00037 -1.43138 D1849 0.61917 0.00002 0.00052 0.00049 0.00088 0.62005 D1850 0.76762 0.00003 0.00188 -0.00002 0.00149 0.76911 D1851 -0.55123 0.00001 -0.00191 -0.00024 -0.00214 -0.55337 D1852 1.82382 0.00000 0.00583 0.00033 0.00622 1.83004 D1853 1.33898 0.00003 0.00409 0.00100 0.00528 1.34426 D1854 -2.89329 0.00001 0.00544 0.00041 0.00579 -2.88750 D1855 -2.74483 0.00002 0.00679 -0.00010 0.00640 -2.73843 D1856 2.21950 0.00000 0.00300 -0.00031 0.00277 2.22227 D1857 0.50052 0.00001 -0.00128 -0.00056 -0.00189 0.49863 D1858 1.37629 -0.00001 0.00014 -0.00007 0.00007 1.37636 D1859 0.00488 0.00003 -0.00158 -0.00042 -0.00211 0.00277 D1860 2.18952 -0.00007 -0.00235 -0.00040 -0.00267 2.18684 D1861 -0.88042 0.00001 -0.00160 0.00003 -0.00163 -0.88206 D1862 -0.00465 0.00000 -0.00018 0.00051 0.00032 -0.00433 D1863 -1.37606 0.00003 -0.00190 0.00016 -0.00185 -1.37791 D1864 0.80858 -0.00007 -0.00267 0.00018 -0.00242 0.80616 D1865 0.00089 0.00005 -0.00079 0.00016 -0.00083 0.00006 D1866 0.87666 0.00004 0.00063 0.00064 0.00113 0.87780 D1867 -0.49475 0.00007 -0.00109 0.00029 -0.00105 -0.49579 D1868 1.68989 -0.00003 -0.00186 0.00031 -0.00161 1.68828 D1869 -1.70273 0.00009 0.00235 0.00091 0.00319 -1.69954 D1870 -0.82696 0.00008 0.00377 0.00140 0.00514 -0.82181 D1871 -2.19837 0.00011 0.00205 0.00105 0.00297 -2.19540 D1872 -0.01373 0.00001 0.00128 0.00107 0.00240 -0.01133 D1873 0.94770 -0.00001 0.00237 0.00019 0.00226 0.94996 D1874 0.15491 0.00000 0.00497 -0.00007 0.00508 0.16000 D1875 -0.09643 -0.00001 0.00096 -0.00104 -0.00012 -0.09654 D1876 -1.79751 -0.00012 -0.00517 -0.00188 -0.00730 -1.80481 D1877 1.42440 -0.00006 0.00506 -0.00073 0.00392 1.42833 D1878 0.63162 -0.00004 0.00766 -0.00099 0.00674 0.63836 D1879 0.38028 -0.00006 0.00365 -0.00195 0.00154 0.38183 D1880 -1.32080 -0.00017 -0.00248 -0.00279 -0.00564 -1.32644 D1881 0.53608 0.00001 0.00388 0.00190 0.00576 0.54184 D1882 -0.25671 0.00002 0.00648 0.00164 0.00858 -0.24813 D1883 -0.50804 0.00001 0.00247 0.00067 0.00338 -0.50466 D1884 -2.20913 -0.00010 -0.00366 -0.00017 -0.00380 -2.21293 D1885 -0.78908 -0.00001 0.00229 0.00198 0.00427 -0.78481 D1886 -1.58186 0.00001 0.00489 0.00172 0.00709 -1.57477 D1887 -1.83320 -0.00001 0.00088 0.00075 0.00189 -1.83131 D1888 2.74890 -0.00012 -0.00526 -0.00009 -0.00529 2.74361 D1889 -0.63437 0.00000 0.00366 0.00093 0.00447 -0.62990 D1890 -1.42716 0.00002 0.00626 0.00067 0.00730 -1.41986 D1891 -1.67850 0.00000 0.00225 -0.00029 0.00210 -1.67640 D1892 2.90360 -0.00011 -0.00388 -0.00113 -0.00509 2.89852 D1893 1.43113 0.00004 0.00145 -0.00036 0.00109 1.43221 D1894 -0.00892 -0.00001 0.00016 -0.00084 -0.00066 -0.00958 D1895 0.48803 -0.00002 0.00171 -0.00195 -0.00024 0.48779 D1896 -0.23883 0.00000 -0.00053 0.00042 -0.00004 -0.23887 D1897 0.94043 0.00001 0.00246 0.00022 0.00266 0.94309 D1898 -1.63135 -0.00008 -0.00100 0.00033 -0.00059 -1.63194 D1899 -1.39327 0.00002 0.00200 0.00074 0.00272 -1.39054 D1900 -1.52995 -0.00002 -0.00115 -0.00044 -0.00147 -1.53142 D1901 -1.03300 -0.00003 0.00040 -0.00155 -0.00105 -1.03405 D1902 -1.75987 -0.00001 -0.00183 0.00082 -0.00085 -1.76072 D1903 -0.58060 0.00000 0.00115 0.00062 0.00185 -0.57875 D1904 3.13080 -0.00009 -0.00230 0.00073 -0.00139 3.12941 D1905 -2.91430 0.00001 0.00069 0.00114 0.00192 -2.91239 D1906 -1.71841 0.00005 0.00021 0.00098 0.00120 -1.71721 D1907 -1.22146 0.00003 0.00176 -0.00013 0.00162 -1.21984 D1908 -1.94833 0.00006 -0.00048 0.00224 0.00182 -1.94651 D1909 -0.76906 0.00007 0.00251 0.00205 0.00452 -0.76454 D1910 2.94234 -0.00003 -0.00095 0.00216 0.00127 2.94362 D1911 -3.10276 0.00008 0.00205 0.00256 0.00458 -3.09818 D1912 -0.45306 -0.00003 -0.00259 -0.00194 -0.00470 -0.45776 D1913 0.04389 -0.00004 -0.00105 -0.00305 -0.00428 0.03961 D1914 -0.68298 -0.00002 -0.00328 -0.00068 -0.00408 -0.68706 D1915 0.49629 0.00000 -0.00030 -0.00087 -0.00138 0.49491 D1916 -2.07549 -0.00010 -0.00375 -0.00077 -0.00463 -2.08012 D1917 -1.83741 0.00000 -0.00076 -0.00036 -0.00132 -1.83873 D1918 0.48118 -0.00003 0.00032 -0.00160 -0.00135 0.47983 D1919 0.97813 -0.00004 0.00187 -0.00271 -0.00093 0.97720 D1920 0.25127 -0.00002 -0.00037 -0.00034 -0.00073 0.25054 D1921 1.43053 -0.00001 0.00262 -0.00054 0.00197 1.43250 D1922 -1.14125 -0.00011 -0.00084 -0.00043 -0.00128 -1.14252 D1923 -0.90316 0.00000 0.00216 -0.00003 0.00203 -0.90113 D1924 -0.96284 -0.00001 -0.00054 0.00070 0.00033 -0.96251 D1925 0.22360 0.00002 -0.00019 0.00048 0.00015 0.22375 D1926 -0.48708 0.00003 -0.00012 0.00068 0.00068 -0.48640 D1927 0.00421 0.00001 0.00093 0.00082 0.00180 0.00601 D1928 1.37933 0.00004 0.00057 -0.00024 0.00044 1.37977 D1929 1.63103 0.00002 0.00363 -0.00059 0.00328 1.63431 D1930 -0.50474 0.00000 0.00280 0.00086 0.00373 -0.50101 D1931 0.68170 0.00003 0.00315 0.00064 0.00355 0.68525 D1932 -0.02898 0.00003 0.00322 0.00084 0.00408 -0.02490 D1933 0.46232 0.00001 0.00427 0.00098 0.00520 0.46752 D1934 1.83744 0.00005 0.00391 -0.00008 0.00384 1.84128 D1935 2.08913 0.00002 0.00697 -0.00043 0.00668 2.09581 D1936 -1.44395 0.00000 -0.00011 0.00147 0.00167 -1.44228 D1937 -0.25751 0.00003 0.00024 0.00126 0.00149 -0.25601 D1938 -0.96819 0.00004 0.00031 0.00146 0.00202 -0.96617 D1939 -0.47689 0.00002 0.00136 0.00160 0.00314 -0.47375 D1940 0.89823 0.00005 0.00100 0.00053 0.00178 0.90001 D1941 1.14992 0.00003 0.00406 0.00019 0.00462 1.15454 D1942 0.57649 0.00000 -0.00108 -0.00049 -0.00158 0.57490 D1943 1.76292 0.00003 -0.00073 -0.00071 -0.00176 1.76116 D1944 1.05225 0.00004 -0.00066 -0.00051 -0.00123 1.05101 D1945 1.54354 0.00002 0.00039 -0.00037 -0.00011 1.54343 D1946 2.91866 0.00005 0.00002 -0.00143 -0.00147 2.91719 D1947 -3.11283 0.00003 0.00308 -0.00178 0.00136 -3.11146 D1948 0.75256 -0.00004 -0.00048 -0.00054 -0.00103 0.75153 D1949 1.93900 -0.00001 -0.00013 -0.00075 -0.00121 1.93779 D1950 1.22832 -0.00001 -0.00006 -0.00055 -0.00068 1.22764 D1951 1.71962 -0.00002 0.00099 -0.00041 0.00044 1.72006 D1952 3.09474 0.00001 0.00062 -0.00148 -0.00092 3.09382 D1953 -2.93675 -0.00002 0.00368 -0.00182 0.00192 -2.93483 D1954 0.74981 0.00001 0.00729 -0.00488 0.00249 0.75231 D1955 1.41175 0.00001 0.00654 -0.00231 0.00429 1.41604 D1956 0.80923 -0.00002 0.00398 -0.00364 0.00033 0.80956 D1957 1.47116 -0.00002 0.00324 -0.00107 0.00213 1.47330 D1958 -0.45475 -0.00005 0.00136 -0.00432 -0.00296 -0.45771 D1959 0.20719 -0.00004 0.00061 -0.00175 -0.00116 0.20602 D1960 -1.10609 -0.00005 -0.00261 -0.00367 -0.00633 -1.11242 D1961 -0.44416 -0.00004 -0.00336 -0.00110 -0.00453 -0.44869 D1962 -0.79668 -0.00004 0.00126 -0.00429 -0.00305 -0.79973 D1963 -0.13475 -0.00004 0.00051 -0.00172 -0.00125 -0.13599 D1964 -1.55444 -0.00003 0.00159 -0.00315 -0.00160 -1.55605 D1965 -0.89251 -0.00002 0.00084 -0.00058 0.00020 -0.89231 D1966 -1.53234 -0.00002 -0.00528 -0.00180 -0.00717 -1.53952 D1967 -1.82582 -0.00003 -0.00655 -0.00039 -0.00703 -1.83285 D1968 -0.94777 -0.00005 -0.00510 -0.00136 -0.00660 -0.95436 D1969 0.21867 0.00000 -0.00487 -0.00204 -0.00701 0.21166 D1970 0.89717 -0.00011 -0.00398 -0.00123 -0.00529 0.89188 D1971 -0.27035 0.00003 -0.00077 -0.00202 -0.00277 -0.27313 D1972 -0.56383 0.00002 -0.00204 -0.00061 -0.00263 -0.56646 D1973 0.31422 0.00001 -0.00058 -0.00158 -0.00219 0.31203 D1974 1.48066 0.00006 -0.00036 -0.00225 -0.00260 1.47806 D1975 2.15916 -0.00005 0.00053 -0.00145 -0.00089 2.15828 D1976 -1.30838 0.00002 -0.00201 -0.00109 -0.00311 -1.31149 D1977 -1.60186 0.00001 -0.00328 0.00032 -0.00297 -1.60482 D1978 -0.72381 -0.00001 -0.00183 -0.00065 -0.00253 -0.72634 D1979 0.44263 0.00004 -0.00160 -0.00132 -0.00294 0.43969 D1980 1.12114 -0.00007 -0.00071 -0.00052 -0.00123 1.11991 D1981 0.77480 0.00004 -0.00265 0.00003 -0.00269 0.77211 D1982 0.48133 0.00002 -0.00392 0.00145 -0.00255 0.47878 D1983 1.35938 0.00001 -0.00246 0.00047 -0.00212 1.35726 D1984 2.52582 0.00006 -0.00224 -0.00020 -0.00253 2.52329 D1985 -3.07887 -0.00005 -0.00135 0.00060 -0.00081 -3.07968 D1986 0.28746 0.00001 -0.00036 -0.00108 -0.00145 0.28601 D1987 -0.00601 0.00000 -0.00163 0.00033 -0.00131 -0.00732 D1988 0.87204 -0.00002 -0.00017 -0.00064 -0.00087 0.87116 D1989 2.03847 0.00003 0.00005 -0.00132 -0.00128 2.03719 D1990 2.71698 -0.00008 0.00094 -0.00052 0.00043 2.71741 D1991 -2.71449 0.00002 -0.00721 0.00259 -0.00463 -2.71912 D1992 -1.49400 0.00002 -0.00574 0.00124 -0.00463 -1.49864 D1993 -3.04889 0.00002 -0.00658 0.00050 -0.00611 -3.05500 D1994 1.83844 -0.00001 -0.00549 0.00175 -0.00383 1.83461 D1995 -1.56278 0.00005 -0.00010 0.00067 0.00075 -1.56203 D1996 0.76693 0.00001 -0.00097 0.00047 -0.00049 0.76644 D1997 -3.14152 -0.00001 0.00141 0.00023 0.00164 -3.13988 D1998 2.39006 0.00002 0.00385 -0.00131 0.00254 2.39260 D1999 1.55372 0.00004 -0.00137 0.00051 -0.00082 1.55290 D2000 1.57397 0.00001 -0.00261 -0.00147 -0.00409 1.56988 D2001 0.00631 -0.00001 -0.00210 0.00069 -0.00138 0.00492 D2002 2.38103 -0.00003 0.00029 0.00045 0.00075 2.38178 D2003 1.62944 0.00000 0.00273 -0.00110 0.00165 1.63108 D2004 0.79310 0.00002 -0.00250 0.00073 -0.00172 0.79138 D2005 0.81335 -0.00002 -0.00373 -0.00125 -0.00499 0.80836 D2006 -2.37779 -0.00002 -0.00253 0.00166 -0.00084 -2.37863 D2007 -0.00306 -0.00004 -0.00014 0.00142 0.00129 -0.00177 D2008 -0.75466 -0.00001 0.00230 -0.00013 0.00219 -0.75247 D2009 -1.59100 0.00001 -0.00293 0.00170 -0.00117 -1.59217 D2010 -1.57075 -0.00003 -0.00416 -0.00028 -0.00444 -1.57519 D2011 -1.61581 0.00000 -0.00288 0.00139 -0.00144 -1.61726 D2012 0.75892 -0.00002 -0.00050 0.00114 0.00069 0.75960 D2013 0.00732 0.00000 0.00195 -0.00040 0.00159 0.00890 D2014 -0.82902 0.00003 -0.00328 0.00143 -0.00178 -0.83080 D2015 -0.80877 -0.00001 -0.00452 -0.00055 -0.00505 -0.81382 D2016 -0.77407 -0.00003 -0.00435 0.00126 -0.00311 -0.77718 D2017 1.60066 -0.00005 -0.00197 0.00101 -0.00098 1.59968 D2018 0.84906 -0.00002 0.00048 -0.00053 -0.00008 0.84898 D2019 0.01272 0.00000 -0.00475 0.00130 -0.00344 0.00928 D2020 0.03297 -0.00004 -0.00598 -0.00068 -0.00671 0.02626 D2021 -0.77399 -0.00001 -0.00333 0.00191 -0.00144 -0.77542 D2022 1.60074 -0.00003 -0.00094 0.00166 0.00070 1.60144 D2023 0.84914 0.00000 0.00150 0.00012 0.00160 0.85074 D2024 0.01280 0.00002 -0.00373 0.00195 -0.00177 0.01104 D2025 0.03305 -0.00001 -0.00496 -0.00003 -0.00504 0.02802 D2026 -0.79986 0.00000 -0.00036 -0.00009 -0.00049 -0.80036 D2027 0.21879 -0.00002 -0.00413 -0.00142 -0.00554 0.21325 D2028 3.01134 -0.00002 -0.00159 -0.00079 -0.00242 3.00893 D2029 -2.40125 0.00002 -0.00333 0.00139 -0.00203 -2.40328 D2030 -1.48180 -0.00002 0.00098 0.00016 0.00111 -1.48070 D2031 -1.50059 0.00002 0.00203 0.00208 0.00416 -1.49644 D2032 0.85298 -0.00006 -0.00853 -0.00358 -0.01218 0.84080 D2033 2.43264 -0.00002 -0.00032 -0.00229 -0.00233 2.43031 D2034 1.24220 -0.00003 -0.00368 -0.00253 -0.00633 1.23587 D2035 0.00139 0.00002 0.00107 0.00045 0.00151 0.00290 D2036 1.02004 0.00000 -0.00269 -0.00088 -0.00354 1.01650 D2037 -2.47059 0.00000 -0.00016 -0.00025 -0.00041 -2.47100 D2038 -1.60000 0.00005 -0.00189 0.00193 -0.00003 -1.60002 D2039 -0.68055 0.00001 0.00242 0.00070 0.00311 -0.67744 D2040 -0.69935 0.00004 0.00347 0.00262 0.00616 -0.69318 D2041 1.65423 -0.00004 -0.00709 -0.00304 -0.01018 1.64405 D2042 -3.04929 0.00000 0.00111 -0.00175 -0.00033 -3.04962 D2043 2.04345 -0.00001 -0.00224 -0.00199 -0.00432 2.03913 D2044 2.56994 -0.00001 0.00313 0.00116 0.00427 2.57422 D2045 -2.69458 -0.00003 -0.00063 -0.00017 -0.00078 -2.69536 D2046 0.09796 -0.00002 0.00190 0.00046 0.00235 0.10031 D2047 0.96856 0.00002 0.00017 0.00264 0.00273 0.97129 D2048 1.88801 -0.00002 0.00448 0.00141 0.00587 1.89388 D2049 1.86921 0.00001 0.00553 0.00333 0.00892 1.87814 D2050 -2.06040 -0.00007 -0.00503 -0.00234 -0.00742 -2.06781 D2051 -0.48074 -0.00002 0.00318 -0.00105 0.00243 -0.47830 D2052 -1.67118 -0.00003 -0.00018 -0.00128 -0.00156 -1.67274 D2053 1.74888 0.00002 0.00211 0.00056 0.00265 1.75153 D2054 2.76754 0.00000 -0.00166 -0.00077 -0.00240 2.76514 D2055 -0.72310 0.00000 0.00088 -0.00014 0.00073 -0.72237 D2056 0.14749 0.00004 -0.00086 0.00204 0.00111 0.14861 D2057 1.06694 0.00000 0.00345 0.00081 0.00425 1.07119 D2058 1.04815 0.00004 0.00450 0.00273 0.00730 1.05545 D2059 -2.88146 -0.00005 -0.00606 -0.00293 -0.00904 -2.89050 D2060 -1.30180 0.00000 0.00215 -0.00164 0.00081 -1.30099 D2061 -2.49224 -0.00001 -0.00121 -0.00188 -0.00318 -2.49543 D2062 0.83672 0.00002 0.00215 0.00017 0.00224 0.83896 D2063 1.85538 0.00000 -0.00161 -0.00116 -0.00281 1.85257 D2064 -1.63526 0.00000 0.00092 -0.00053 0.00031 -1.63494 D2065 -0.76466 0.00004 -0.00081 0.00165 0.00070 -0.76396 D2066 0.15479 0.00000 0.00349 0.00042 0.00384 0.15862 D2067 0.13599 0.00004 0.00455 0.00234 0.00689 0.14288 D2068 2.48957 -0.00005 -0.00601 -0.00333 -0.00945 2.48011 D2069 -2.21396 0.00000 0.00219 -0.00204 0.00040 -2.21356 D2070 2.87879 -0.00001 -0.00116 -0.00227 -0.00360 2.87519 D2071 -0.78310 -0.00004 -0.00462 -0.00214 -0.00673 -0.78983 D2072 -2.57693 -0.00001 -0.00077 0.00039 -0.00038 -2.57731 D2073 2.90364 -0.00002 -0.00070 -0.00023 -0.00100 2.90264 D2074 -1.61018 0.00002 -0.00339 -0.00181 -0.00532 -1.61550 D2075 0.01257 -0.00002 -0.00349 -0.00166 -0.00509 0.00747 D2076 -1.78127 0.00001 0.00036 0.00087 0.00125 -1.78001 D2077 -2.58388 0.00000 0.00043 0.00026 0.00064 -2.58324 D2078 -0.81452 0.00004 -0.00226 -0.00132 -0.00368 -0.81820 D2079 2.58130 -0.00005 -0.00132 -0.00092 -0.00219 2.57912 D2080 0.78747 -0.00002 0.00253 0.00161 0.00416 0.79163 D2081 -0.01514 -0.00003 0.00260 0.00100 0.00354 -0.01160 D2082 1.75422 0.00001 -0.00009 -0.00058 -0.00078 1.75345 D2083 1.77857 -0.00003 -0.00218 -0.00134 -0.00348 1.77509 D2084 -0.01527 0.00001 0.00168 0.00119 0.00287 -0.01240 D2085 -0.81788 -0.00001 0.00175 0.00058 0.00225 -0.81563 D2086 0.95149 0.00003 -0.00094 -0.00100 -0.00207 0.94942 D2087 0.83147 -0.00003 -0.00242 -0.00229 -0.00465 0.82682 D2088 -0.96236 0.00000 0.00143 0.00024 0.00170 -0.96066 D2089 -1.76497 -0.00001 0.00150 -0.00037 0.00108 -1.76389 D2090 0.00439 0.00003 -0.00119 -0.00195 -0.00324 0.00115 D2091 -0.51488 -0.00002 -0.00108 -0.00054 -0.00171 -0.51659 D2092 -1.66721 -0.00003 -0.00263 -0.00041 -0.00310 -1.67031 D2093 -2.71580 -0.00010 -0.00238 -0.00011 -0.00247 -2.71827 D2094 -1.48930 -0.00002 0.00418 -0.00051 0.00369 -1.48561 D2095 2.91478 0.00000 -0.00381 -0.00010 -0.00391 2.91087 D2096 0.00008 0.00001 0.00018 -0.00075 -0.00067 -0.00059 D2097 -1.15225 0.00000 -0.00137 -0.00062 -0.00206 -1.15430 D2098 -2.20084 -0.00007 -0.00112 -0.00032 -0.00143 -2.20227 D2099 -0.97434 0.00001 0.00544 -0.00072 0.00473 -0.96960 D2100 -2.85345 0.00004 -0.00255 -0.00031 -0.00286 -2.85631 D2101 2.85201 0.00001 0.00374 -0.00056 0.00311 2.85512 D2102 1.69968 0.00000 0.00219 -0.00043 0.00172 1.70140 D2103 0.65108 -0.00008 0.00244 -0.00013 0.00235 0.65343 D2104 1.87758 0.00001 0.00900 -0.00053 0.00851 1.88610 D2105 -0.00152 0.00003 0.00101 -0.00012 0.00092 -0.00060 D2106 2.20261 0.00001 0.00325 -0.00084 0.00236 2.20497 D2107 1.05029 0.00000 0.00170 -0.00071 0.00097 1.05125 D2108 0.00169 -0.00008 0.00195 -0.00041 0.00159 0.00329 D2109 1.22819 0.00001 0.00851 -0.00081 0.00776 1.23595 D2110 -0.65091 0.00003 0.00053 -0.00040 0.00016 -0.65075 D2111 0.95054 0.00002 0.00517 -0.00429 0.00107 0.95162 D2112 -0.20178 0.00001 0.00362 -0.00416 -0.00032 -0.20210 D2113 -1.25038 -0.00006 0.00387 -0.00386 0.00031 -1.25006 D2114 -0.02388 0.00002 0.01043 -0.00426 0.00648 -0.01740 D2115 -1.90298 0.00004 0.00244 -0.00385 -0.00112 -1.90410 D2116 1.14336 0.00001 0.00338 -0.00128 0.00210 1.14547 D2117 -0.00896 0.00000 0.00183 -0.00115 0.00071 -0.00825 D2118 -1.05756 -0.00007 0.00208 -0.00085 0.00134 -1.05622 D2119 0.16894 0.00001 0.00864 -0.00125 0.00750 0.17645 D2120 -1.71016 0.00003 0.00066 -0.00083 -0.00009 -1.71025 D2121 1.56336 -0.00001 -0.00011 0.00025 0.00016 1.56351 D2122 -0.28379 -0.00001 0.00635 -0.00154 0.00476 -0.27903 D2123 -1.07920 0.00000 0.00385 -0.00207 0.00172 -1.07748 D2124 -1.93028 0.00004 0.00109 -0.00162 -0.00057 -1.93085 D2125 -1.73785 0.00000 0.00172 -0.00097 0.00067 -1.73718 D2126 -1.15367 0.00004 0.01558 -0.00398 0.01182 -1.14185 D2127 0.06325 0.00000 0.00426 -0.00191 0.00227 0.06552 D2128 1.09403 -0.00006 0.00248 -0.00168 0.00076 1.09479 D2129 0.60181 0.00001 0.00586 -0.00073 0.00518 0.60699 D2130 -0.19360 0.00002 0.00336 -0.00126 0.00214 -0.19146 D2131 -1.04468 0.00005 0.00059 -0.00081 -0.00015 -1.04483 D2132 -0.85225 0.00002 0.00122 -0.00016 0.00109 -0.85116 D2133 -0.26807 0.00006 0.01508 -0.00317 0.01224 -0.25583 D2134 0.94885 0.00001 0.00377 -0.00110 0.00269 0.95154 D2135 1.97963 -0.00004 0.00199 -0.00087 0.00118 1.98081 D2136 1.56658 -0.00012 0.00699 -0.00243 0.00456 1.57114 D2137 0.77118 -0.00011 0.00449 -0.00297 0.00151 0.77269 D2138 -0.07990 -0.00008 0.00172 -0.00252 -0.00077 -0.08068 D2139 0.11253 -0.00011 0.00235 -0.00187 0.00046 0.11299 D2140 0.69671 -0.00007 0.01621 -0.00488 0.01162 0.70832 D2141 1.91363 -0.00011 0.00489 -0.00281 0.00207 1.91570 D2142 2.94441 -0.00017 0.00311 -0.00257 0.00055 2.94496 D2143 -0.96076 -0.00008 -0.01015 -0.00266 -0.01279 -0.97356 D2144 -0.79954 -0.00002 -0.00234 0.00075 -0.00164 -0.80118 D2145 0.49318 -0.00005 -0.00905 0.00086 -0.00797 0.48521 D2146 0.81683 0.00000 -0.00214 0.00067 -0.00150 0.81533 D2147 1.14572 -0.00006 -0.00535 -0.00071 -0.00617 1.13955 D2148 1.56953 -0.00001 -0.00427 -0.00080 -0.00509 1.56444 D2149 -1.45997 -0.00004 -0.00310 0.00094 -0.00216 -1.46213 D2150 -0.16724 -0.00007 -0.00981 0.00105 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-0.17926 D2835 -1.44929 0.00000 -0.00553 -0.00107 -0.00644 -1.45573 D2836 0.14921 0.00003 -0.00194 0.00058 -0.00140 0.14781 D2837 0.47674 0.00000 -0.00355 -0.00106 -0.00471 0.47203 D2838 -1.76834 -0.00003 -0.00582 -0.00124 -0.00704 -1.77538 D2839 0.90654 0.00002 -0.00336 -0.00127 -0.00466 0.90188 D2840 0.47370 0.00005 -0.00229 0.00021 -0.00202 0.47168 D2841 -0.80162 0.00003 -0.00283 -0.00062 -0.00317 -0.80479 D2842 0.79689 0.00005 0.00076 0.00103 0.00187 0.79876 D2843 1.12441 0.00002 -0.00085 -0.00061 -0.00144 1.12297 D2844 -1.12066 -0.00001 -0.00313 -0.00079 -0.00378 -1.12444 D2845 1.55421 0.00005 -0.00066 -0.00082 -0.00139 1.55282 D2846 0.01098 -0.00001 -0.00225 -0.00066 -0.00296 0.00802 D2847 2.85204 0.00005 -0.00046 -0.00072 -0.00121 2.85083 D2848 2.20868 -0.00004 -0.00273 -0.00092 -0.00377 2.20491 D2849 0.99984 -0.00004 -0.01087 -0.00239 -0.01319 0.98664 D2850 1.16328 -0.00001 -0.00217 -0.00104 -0.00334 1.15994 D2851 -1.15367 0.00001 -0.00108 0.00108 0.00004 -1.15363 D2852 1.68738 0.00007 0.00072 0.00102 0.00180 1.68918 D2853 1.04403 -0.00002 -0.00156 0.00082 -0.00077 1.04326 D2854 -0.16482 -0.00002 -0.00970 -0.00065 -0.01019 -0.17501 D2855 -0.00137 0.00000 -0.00100 0.00071 -0.00034 -0.00171 D2856 -2.20401 0.00000 -0.00058 0.00144 0.00098 -2.20302 D2857 0.63705 0.00006 0.00122 0.00139 0.00274 0.63979 D2858 -0.00630 -0.00002 -0.00106 0.00118 0.00017 -0.00613 D2859 -1.21515 -0.00003 -0.00920 -0.00029 -0.00925 -1.22440 D2860 -1.05171 0.00000 -0.00050 0.00107 0.00061 -1.05110 D2861 -2.84883 -0.00001 -0.00090 -0.00018 -0.00108 -2.84991 D2862 -0.00777 0.00005 0.00089 -0.00024 0.00067 -0.00710 D2863 -0.65113 -0.00004 -0.00138 -0.00044 -0.00189 -0.65302 D2864 -1.85998 -0.00004 -0.00952 -0.00191 -0.01131 -1.87129 D2865 -1.69653 -0.00001 -0.00083 -0.00055 -0.00146 -1.69799 D2866 -0.92426 0.00007 -0.00816 -0.00299 -0.01124 -0.93550 D2867 1.91680 0.00014 -0.00637 -0.00305 -0.00949 1.90731 D2868 1.27345 0.00005 -0.00864 -0.00325 -0.01205 1.26139 D2869 0.06460 0.00004 -0.01678 -0.00472 -0.02147 0.04313 D2870 0.22804 0.00007 -0.00808 -0.00337 -0.01162 0.21642 D2871 1.79099 -0.00008 -0.00145 -0.00003 -0.00149 1.78950 D2872 0.18893 0.00005 0.00419 -0.00216 0.00179 0.19072 D2873 -0.46792 0.00003 0.00262 -0.00222 0.00026 -0.46765 D2874 1.47611 0.00001 0.00068 -0.00108 -0.00052 1.47559 D2875 0.81927 -0.00002 -0.00090 -0.00113 -0.00205 0.81722 D2876 -0.14880 0.00002 0.00093 -0.00134 -0.00042 -0.14923 D2877 -0.80565 -0.00001 -0.00064 -0.00139 -0.00195 -0.80760 D2878 -0.46903 0.00008 0.00237 0.00017 0.00260 -0.46644 D2879 -1.12588 0.00005 0.00079 0.00012 0.00107 -1.12481 D2880 -0.89423 0.00003 0.00231 -0.00087 0.00143 -0.89279 D2881 -1.55107 0.00001 0.00073 -0.00092 -0.00009 -1.55117 D2882 1.79011 0.00003 0.00093 -0.00087 -0.00001 1.79010 D2883 1.13326 0.00001 -0.00064 -0.00092 -0.00153 1.13172 D2884 -1.50177 0.00000 -0.00265 -0.00022 -0.00272 -1.50449 D2885 0.00290 -0.00002 0.00006 -0.00042 -0.00029 0.00261 D2886 0.78886 0.00000 0.00019 -0.00047 -0.00017 0.78869 D2887 1.62435 0.00001 0.00121 -0.00089 0.00041 1.62475 D2888 0.78463 0.00002 0.00205 -0.00038 0.00185 0.78648 D2889 2.38257 0.00005 0.00179 -0.00179 0.00007 2.38264 D2890 -0.78539 0.00001 0.00053 0.00000 0.00048 -0.78492 D2891 0.00056 0.00002 0.00067 -0.00005 0.00060 0.00116 D2892 0.83605 0.00004 0.00168 -0.00047 0.00117 0.83723 D2893 -0.00366 0.00005 0.00252 0.00004 0.00262 -0.00104 D2894 1.59428 0.00008 0.00226 -0.00137 0.00084 1.59512 D2895 -1.62130 -0.00003 -0.00323 0.00059 -0.00260 -1.62390 D2896 -0.83534 -0.00002 -0.00310 0.00054 -0.00248 -0.83782 D2897 0.00015 0.00000 -0.00208 0.00012 -0.00191 -0.00176 D2898 -0.83957 0.00000 -0.00124 0.00063 -0.00046 -0.84003 D2899 0.75837 0.00003 -0.00150 -0.00077 -0.00224 0.75613 D2900 -0.79410 -0.00001 0.00115 0.00089 0.00205 -0.79205 D2901 -0.00815 0.00001 0.00128 0.00084 0.00217 -0.00598 D2902 0.82734 0.00002 0.00230 0.00042 0.00275 0.83009 D2903 -0.01238 0.00003 0.00314 0.00093 0.00419 -0.00818 D2904 1.58556 0.00006 0.00288 -0.00048 0.00241 1.58798 D2905 -2.37579 -0.00005 -0.00208 0.00074 -0.00134 -2.37713 D2906 -1.58983 -0.00003 -0.00195 0.00069 -0.00122 -1.59105 D2907 -0.75434 -0.00002 -0.00094 0.00027 -0.00064 -0.75499 D2908 -1.59406 -0.00001 -0.00010 0.00078 0.00080 -1.59326 D2909 0.00388 0.00002 -0.00036 -0.00063 -0.00098 0.00290 D2910 -0.21132 0.00008 -0.00254 0.00216 -0.00035 -0.21168 D2911 -1.48150 0.00005 -0.00243 0.00098 -0.00135 -1.48285 D2912 0.88937 0.00011 -0.00239 0.00108 -0.00135 0.88802 D2913 0.44544 0.00008 -0.00015 0.00145 0.00133 0.44677 D2914 0.13401 0.00006 -0.00097 0.00191 0.00093 0.13493 D2915 -1.79616 0.00010 -0.00240 0.00099 -0.00140 -1.79757 D2916 0.44110 0.00011 0.00068 0.00316 0.00389 0.44499 D2917 -0.82907 0.00008 0.00078 0.00197 0.00289 -0.82619 D2918 1.54180 0.00013 0.00083 0.00207 0.00289 1.54468 D2919 1.09786 0.00011 0.00306 0.00244 0.00557 1.10343 D2920 0.78643 0.00009 0.00225 0.00290 0.00517 0.79160 D2921 -1.14374 0.00013 0.00082 0.00198 0.00283 -1.14090 D2922 1.56714 -0.00002 -0.00146 0.00085 -0.00056 1.56658 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.040304 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-1.606796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.152729 -3.641612 -2.100938 2 34 0 -1.431844 -4.335277 -2.038844 3 48 0 -1.454907 -2.801368 -4.375871 4 48 0 -1.261203 -2.629786 0.105874 5 34 0 -4.302884 -2.993682 -4.697683 6 34 0 -5.432387 -2.728314 0.086703 7 48 0 -4.139273 -0.359638 -4.186652 8 48 0 -4.833593 0.042112 -0.027940 9 34 0 -1.408068 -0.023792 -4.801927 10 34 0 -2.016517 0.047732 -0.007565 11 48 0 -1.231486 1.279463 -2.395795 12 34 0 -5.409247 1.308607 -2.495083 13 48 0 -4.117570 3.661853 -2.181073 14 34 0 -5.426065 1.535454 2.315749 15 34 0 -1.383175 3.974086 -2.762300 16 48 0 -1.262717 1.483182 2.269265 17 48 0 -1.449754 5.203208 -0.243527 18 34 0 -1.410830 4.213599 2.387770 19 34 0 -4.276595 5.558045 -0.274939 20 48 0 -4.142190 3.852405 1.800750 21 48 0 -4.178856 0.028572 4.170598 22 34 0 -1.452145 0.387959 4.781966 23 48 0 -1.511370 -2.415626 4.612858 24 34 0 -4.344397 -2.547503 4.900438 25 48 0 -4.183907 -3.443972 2.369803 26 34 0 -1.452505 -4.136502 2.401156 27 48 0 1.542070 -4.069533 -2.286436 28 34 0 4.342978 -4.450503 -2.125428 29 48 0 4.234601 -2.636086 -4.051261 30 48 0 4.509059 -2.884909 0.148970 31 34 0 1.353152 -3.128157 -4.865749 32 34 0 1.526531 -2.613214 0.116186 33 48 0 1.553382 -0.395251 -4.648705 34 48 0 2.135450 0.020376 0.005819 35 34 0 4.392758 -0.139579 -4.892120 36 34 0 4.982792 -0.031502 0.026725 37 48 0 4.579146 1.268948 -2.517747 38 34 0 1.564481 1.237642 -2.340229 39 48 0 1.649949 4.027836 -2.337876 40 34 0 1.539220 1.423304 2.229844 41 34 0 4.457887 4.033542 -2.706277 42 48 0 4.540430 1.495634 2.439208 43 48 0 4.307693 4.805262 -0.180950 44 34 0 4.386307 4.270418 2.406669 45 34 0 1.400668 5.789358 -0.257914 46 48 0 1.588561 4.225830 1.989990 47 48 0 1.514135 0.010237 4.674813 48 34 0 4.330887 0.291787 4.918807 49 48 0 4.163559 -2.267283 4.310638 50 34 0 1.297049 -2.698119 5.140167 51 48 0 1.504840 -3.856273 2.644365 52 34 0 4.308440 -4.250444 2.542329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055451 0.0049798 0.0049684 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9058.4148589602 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65868. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94639558 A.U. after 10 cycles Convg = 0.7589D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65868. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000603512 -0.000136825 -0.000467510 2 34 -0.000222829 -0.000225070 0.000373096 3 48 0.000905735 -0.000177707 -0.001095919 4 48 -0.000271491 0.000573910 0.000006315 5 34 0.000617983 0.000414578 0.001200103 6 34 -0.000444608 0.000626836 0.000119068 7 48 0.000692624 -0.000033840 -0.000217914 8 48 0.000016529 0.000433631 -0.001488896 9 34 -0.000107264 -0.000729413 0.000332860 10 34 0.000290248 -0.000111063 -0.000476766 11 48 -0.001851917 -0.000747262 0.000411118 12 34 -0.000421455 0.000116808 0.000137442 13 48 -0.000758645 0.000157228 0.000231522 14 34 -0.000013865 -0.000816018 0.000127253 15 34 0.000432565 0.001249338 -0.000081065 16 48 -0.000134088 -0.001257922 0.000937905 17 48 0.000044602 0.000157331 0.000823127 18 34 0.000735156 0.000094235 0.000370071 19 34 0.000122843 0.000351574 0.000085960 20 48 0.000604665 -0.000627027 0.000241084 21 48 0.000312493 0.000782766 0.000018019 22 34 0.000307256 0.000228282 0.000563402 23 48 0.000268888 0.000305866 -0.000148726 24 34 -0.000422703 -0.000767594 -0.000080332 25 48 0.000323497 -0.000002794 0.000055168 26 34 0.000153748 -0.000053709 -0.000327334 27 48 -0.000559980 0.000267745 -0.000372819 28 34 0.000390941 -0.000236884 0.000138583 29 48 -0.000739436 -0.000277463 0.000205881 30 48 -0.000180354 -0.000203914 0.000048365 31 34 0.000508893 -0.000638748 -0.000003999 32 34 0.000407654 0.000949176 0.000149091 33 48 -0.000251598 0.001424879 0.000849998 34 48 0.000032730 -0.000607191 0.001978866 35 34 0.000238667 0.000735555 -0.000989308 36 34 -0.000102433 -0.000186861 -0.000829040 37 48 0.000761887 0.000348136 -0.000432912 38 34 -0.000794221 -0.001477478 0.000540603 39 48 0.000567166 -0.000656924 -0.001218497 40 34 -0.000150681 -0.000141141 -0.000425194 41 34 0.000180712 0.000041149 0.000116874 42 48 0.000208679 0.001086090 -0.000588412 43 48 -0.000227633 -0.000303206 0.000127873 44 34 -0.000253196 -0.000201155 0.000638384 45 34 0.000107291 0.000416976 -0.000669919 46 48 -0.001154067 -0.000546578 -0.000912042 47 48 0.000980305 0.000324311 -0.000503275 48 34 0.000046338 0.001314817 -0.000061448 49 48 0.000096903 -0.002839466 0.000756682 50 34 -0.000316985 0.000311959 0.000204413 51 48 0.000384210 -0.000278482 -0.000249941 52 34 -0.000758247 0.001568557 -0.000147860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839466 RMS 0.000641840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000811317 RMS 0.000055767 Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 52 53 DE= -3.22D-04 DEPred=-1.61D-04 R= 2.00D+00 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D+00 1.0030D+00 Trust test= 2.00D+00 RLast= 3.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00142 0.00354 0.00662 0.00770 0.00894 Eigenvalues --- 0.01023 0.01122 0.01233 0.01263 0.01411 Eigenvalues --- 0.01424 0.01469 0.01551 0.01622 0.01733 Eigenvalues --- 0.01775 0.01786 0.01885 0.01926 0.02007 Eigenvalues --- 0.02034 0.02116 0.02203 0.02216 0.02246 Eigenvalues --- 0.02301 0.02377 0.02395 0.02449 0.02504 Eigenvalues --- 0.02562 0.02648 0.02693 0.02723 0.02788 Eigenvalues --- 0.02807 0.02923 0.02985 0.03119 0.03244 Eigenvalues --- 0.03343 0.03386 0.03417 0.03510 0.03520 Eigenvalues --- 0.03588 0.03657 0.03699 0.03786 0.03824 Eigenvalues --- 0.03862 0.03869 0.03978 0.04073 0.04236 Eigenvalues --- 0.04390 0.04522 0.04546 0.04680 0.04725 Eigenvalues --- 0.04847 0.04940 0.05036 0.05093 0.05241 Eigenvalues --- 0.05358 0.05526 0.05701 0.05881 0.05950 Eigenvalues --- 0.06225 0.06264 0.06402 0.06691 0.06746 Eigenvalues --- 0.07051 0.07593 0.07732 0.08683 0.09616 Eigenvalues --- 0.11200 0.11301 0.12290 0.12689 0.12865 Eigenvalues --- 0.13665 0.13842 0.13950 0.14353 0.14431 Eigenvalues --- 0.15039 0.15140 0.15372 0.15923 0.16091 Eigenvalues --- 0.16533 0.16693 0.17095 0.17166 0.17429 Eigenvalues --- 0.18119 0.18349 0.18513 0.18812 0.19146 Eigenvalues --- 0.19609 0.19784 0.20170 0.20441 0.20571 Eigenvalues --- 0.20862 0.21252 0.21780 0.21915 0.22043 Eigenvalues --- 0.22186 0.22248 0.22797 0.23129 0.23365 Eigenvalues --- 0.23897 0.24204 0.24362 0.24497 0.24739 Eigenvalues --- 0.25032 0.25334 0.25593 0.26191 0.26419 Eigenvalues --- 0.26621 0.26872 0.27266 0.27461 0.28136 Eigenvalues --- 0.28629 0.28737 0.28941 0.29045 0.29432 Eigenvalues --- 0.29632 0.29908 0.30221 0.30912 0.31347 Eigenvalues --- 0.31752 0.31949 0.34070 0.34672 0.48716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-4.89809582D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42451 -0.05250 -0.98813 0.38561 0.23051 Iteration 1 RMS(Cart)= 0.00185464 RMS(Int)= 0.00007872 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00007727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007727 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.30749 0.00001 -0.00232 -0.00353 -0.00602 5.30147 R2 6.85520 0.00001 0.00357 0.00242 0.00581 6.86101 R3 7.13475 -0.00007 0.00009 0.00169 0.00161 7.13635 R4 5.06554 0.00034 0.00133 0.00324 0.00454 5.07008 R5 5.09084 0.00024 -0.00528 0.00178 -0.00360 5.08724 R6 7.34852 0.00006 -0.00981 0.00580 -0.00414 7.34437 R7 8.09075 -0.00003 -0.00837 -0.00020 -0.00859 8.08216 R8 8.45693 -0.00003 -0.00382 -0.00658 -0.01043 8.44651 R9 5.28283 0.00018 0.00508 0.00279 0.00788 5.29071 R10 5.18820 0.00012 0.00040 0.00105 0.00143 5.18963 R11 5.66164 -0.00005 0.00278 0.01072 0.01355 5.67519 R12 8.48338 0.00021 0.00074 0.00264 0.00341 8.48678 R13 6.86667 -0.00011 -0.01123 0.00063 -0.01057 6.85610 R14 5.31099 -0.00028 0.00161 0.00052 0.00214 5.31313 R15 8.58190 0.00002 -0.00200 0.00206 0.00010 8.58200 R16 7.30810 0.00017 -0.00639 0.00302 -0.00327 7.30483 R17 5.42189 0.00014 -0.00186 -0.00515 -0.00688 5.41501 R18 7.29778 0.00011 0.00447 -0.00049 0.00387 7.30165 R19 8.43396 0.00002 0.00536 0.00805 0.01356 8.44752 R20 5.26161 -0.00006 -0.00273 0.00054 -0.00211 5.25950 R21 8.77074 -0.00016 -0.01038 -0.00683 -0.01721 8.75353 R22 8.78200 -0.00013 -0.01174 -0.00789 -0.01949 8.76251 R23 8.53967 -0.00004 -0.00413 0.00343 -0.00063 8.53904 R24 7.15367 0.00007 0.00186 -0.00065 0.00131 7.15498 R25 5.20108 -0.00005 -0.00661 -0.00065 -0.00726 5.19382 R26 7.47681 -0.00001 -0.00790 0.00094 -0.00694 7.46988 R27 5.26818 0.00008 0.00162 -0.00252 -0.00074 5.26745 R28 8.14352 -0.00001 0.00020 0.00567 0.00588 8.14939 R29 7.46363 0.00000 -0.01475 -0.00408 -0.01877 7.44486 R30 5.07985 -0.00030 0.00610 -0.00104 0.00515 5.08500 R31 5.36062 -0.00017 -0.00623 -0.00242 -0.00869 5.35193 R32 5.09996 -0.00024 0.00197 -0.00140 0.00063 5.10059 R33 8.00369 0.00013 -0.00304 0.00513 0.00218 8.00587 R34 5.32850 -0.00002 -0.00097 -0.00247 -0.00336 5.32515 R35 7.15831 -0.00003 -0.00144 -0.00077 -0.00205 7.15626 R36 5.09080 0.00013 -0.00533 0.00173 -0.00336 5.08744 R37 8.49226 0.00005 0.00022 -0.00394 -0.00370 8.48855 R38 5.32365 -0.00005 0.00359 -0.00334 0.00023 5.32388 R39 8.47494 0.00002 0.00227 0.00421 0.00658 8.48152 R40 5.35236 -0.00023 -0.00202 -0.00110 -0.00319 5.34917 R41 8.07318 -0.00006 -0.00713 -0.00306 -0.01009 8.06309 R42 5.36961 -0.00042 -0.00260 -0.00035 -0.00312 5.36649 R43 8.47326 0.00003 0.00039 0.00590 0.00643 8.47969 R44 8.09290 -0.00012 -0.01180 -0.00427 -0.01593 8.07697 R45 8.03002 -0.00008 -0.00445 0.00229 -0.00198 8.02804 R46 8.08927 -0.00002 -0.00819 -0.00199 -0.01003 8.07924 R47 5.18182 0.00028 -0.00824 0.00084 -0.00746 5.17437 R48 5.29025 -0.00011 -0.00551 -0.00160 -0.00711 5.28314 R49 5.28201 0.00003 -0.00762 -0.00106 -0.00868 5.27333 R50 7.08367 0.00005 0.00386 -0.00273 0.00095 7.08462 R51 5.14697 0.00068 0.00361 0.00592 0.00954 5.15651 R52 8.82428 -0.00017 -0.01449 -0.01064 -0.02492 8.79936 R53 8.46708 0.00011 0.01321 0.01005 0.02308 8.49016 R54 7.47237 -0.00017 -0.00529 -0.00201 -0.00755 7.46482 R55 8.16950 -0.00009 -0.00006 0.00071 0.00061 8.17011 R56 5.28525 0.00008 -0.00345 -0.00288 -0.00627 5.27898 R57 7.52566 -0.00017 -0.01512 -0.01532 -0.03036 7.49530 R58 5.10744 -0.00001 -0.00023 -0.00209 -0.00236 5.10508 R59 5.31555 -0.00001 0.00621 -0.00122 0.00487 5.32042 R60 6.87795 -0.00012 0.00915 -0.00165 0.00712 6.88508 R61 5.08971 0.00004 -0.00514 0.00355 -0.00163 5.08808 R62 7.53331 -0.00032 -0.01913 -0.00595 -0.02442 7.50889 R63 5.09940 0.00017 -0.00338 -0.00104 -0.00449 5.09491 R64 5.09410 -0.00008 -0.00352 -0.00149 -0.00472 5.08938 R65 5.29777 -0.00031 -0.00125 0.00182 0.00015 5.29792 R66 8.49068 0.00005 0.01626 0.01227 0.02830 8.51898 R67 5.17218 0.00019 0.00749 0.00448 0.01210 5.18427 R68 7.10197 -0.00002 0.00815 -0.00178 0.00620 7.10818 R69 7.12976 0.00001 0.00798 0.00186 0.00985 7.13961 R70 5.19213 -0.00017 -0.00549 -0.00122 -0.00665 5.18548 R71 8.60914 -0.00011 -0.00442 0.00186 -0.00264 8.60650 R72 8.19595 -0.00011 -0.00051 -0.00086 -0.00132 8.19463 R73 5.29663 -0.00020 -0.00214 -0.00633 -0.00848 5.28815 R74 7.49483 -0.00028 -0.01158 -0.00937 -0.02093 7.47390 R75 7.47986 -0.00015 -0.00607 -0.00697 -0.01319 7.46667 R76 5.31298 -0.00031 0.00190 0.00239 0.00398 5.31695 R77 6.87947 -0.00016 0.01220 0.00042 0.01235 6.89183 R78 7.41003 -0.00014 -0.01637 -0.01266 -0.02939 7.38064 R79 5.49929 -0.00033 -0.00570 -0.00837 -0.01415 5.48514 R80 7.36150 -0.00008 -0.00371 -0.00434 -0.00826 7.35325 R81 5.32332 0.00005 0.00103 -0.00219 -0.00126 5.32207 R82 5.08324 0.00000 -0.00456 0.00122 -0.00328 5.07996 R83 8.50150 -0.00005 0.00491 -0.00517 -0.00034 8.50116 R84 5.32416 0.00016 0.00561 0.00010 0.00582 5.32998 R85 6.88783 -0.00005 -0.00775 0.00492 -0.00314 6.88469 R86 5.06934 0.00046 -0.00263 0.00696 0.00434 5.07368 R87 7.39205 0.00001 -0.02085 0.00331 -0.01745 7.37460 R88 5.30882 0.00003 0.00258 0.00410 0.00650 5.31532 R89 6.87384 0.00008 -0.01432 0.00847 -0.00600 6.86784 R90 5.29680 0.00004 -0.00097 0.00363 0.00264 5.29944 R91 7.32920 -0.00002 -0.00158 -0.00537 -0.00699 7.32221 R92 5.42620 0.00009 -0.00454 -0.00649 -0.01101 5.41519 R93 7.33057 0.00003 -0.00190 -0.00250 -0.00449 7.32607 R94 5.08246 -0.00014 -0.00109 0.00446 0.00346 5.08592 R95 5.32525 -0.00002 0.00467 -0.00155 0.00321 5.32846 R96 5.35034 0.00004 -0.00087 0.00033 -0.00060 5.34974 R97 6.65954 -0.00004 -0.01550 0.00105 -0.01440 6.64513 R98 7.59133 0.00003 -0.00176 0.00115 -0.00074 7.59059 R99 5.20095 0.00028 -0.00394 0.00329 -0.00073 5.20022 R100 5.30932 0.00013 0.00059 0.00021 0.00101 5.31033 R101 8.25462 0.00006 -0.00472 -0.00051 -0.00517 8.24945 R102 8.93061 -0.00005 -0.00779 -0.00200 -0.00974 8.92086 R103 9.32684 -0.00003 -0.00432 -0.00215 -0.00653 9.32031 R104 5.00428 -0.00013 -0.00401 -0.00098 -0.00495 4.99933 R105 5.22726 0.00018 -0.00207 0.00097 -0.00118 5.22608 R106 7.96810 -0.00004 -0.00858 -0.00043 -0.00905 7.95904 R107 5.73440 0.00009 -0.01184 0.01309 0.00121 5.73561 R108 6.69913 0.00007 -0.00679 0.00255 -0.00413 6.69500 R109 4.98709 0.00029 0.00265 0.00314 0.00577 4.99286 R110 7.95475 0.00005 0.00205 0.00205 0.00417 7.95892 R111 5.65984 -0.00006 -0.01284 0.00584 -0.00725 5.65258 R112 7.09471 -0.00008 -0.01420 -0.00551 -0.01968 7.07502 R113 5.47085 -0.00009 0.00228 -0.00020 0.00208 5.47292 R114 9.32898 0.00011 0.00249 0.00720 0.00984 9.33882 R115 9.34132 0.00009 0.00182 0.00564 0.00766 9.34897 R116 7.97731 -0.00024 -0.00952 -0.00467 -0.01422 7.96309 R117 7.60503 -0.00008 -0.00220 0.00405 0.00180 7.60683 R118 5.22095 0.00029 -0.00220 -0.00045 -0.00272 5.21823 R119 5.19450 0.00023 -0.00553 0.00381 -0.00180 5.19271 R120 5.11232 -0.00031 0.00007 -0.00179 -0.00179 5.11052 R121 5.32399 0.00007 -0.01393 -0.00001 -0.01414 5.30984 R122 8.89901 -0.00009 -0.00101 0.00395 0.00295 8.90197 R123 5.40695 -0.00044 -0.00801 -0.00443 -0.01248 5.39448 R124 7.66814 -0.00021 0.00504 0.00146 0.00647 7.67461 R125 5.34346 -0.00032 -0.00347 -0.00022 -0.00371 5.33975 R126 9.43217 -0.00021 -0.00823 -0.00158 -0.00982 9.42235 R127 5.38174 -0.00040 0.00009 -0.00747 -0.00738 5.37435 R128 7.04515 -0.00012 0.00103 -0.00742 -0.00625 7.03889 R129 5.10984 -0.00028 -0.00375 -0.00361 -0.00738 5.10246 R130 8.82086 0.00002 0.00704 0.00577 0.01268 8.83354 R131 5.09525 -0.00001 -0.00344 -0.00380 -0.00723 5.08802 R132 7.04077 0.00003 0.00254 -0.00451 -0.00185 7.03893 R133 8.84785 -0.00004 0.00312 0.00564 0.00862 8.85647 R134 8.90092 -0.00004 -0.00090 0.00380 0.00282 8.90374 R135 8.94142 -0.00009 -0.00815 -0.00040 -0.00855 8.93287 R136 5.22889 -0.00028 -0.00243 0.00427 0.00183 5.23072 R137 5.45357 0.00007 0.00448 0.00474 0.00920 5.46277 R138 5.45994 0.00008 0.00080 0.00697 0.00779 5.46773 R139 7.61163 -0.00015 0.01613 0.00229 0.01830 7.62993 R140 5.24147 -0.00007 -0.00306 -0.00051 -0.00341 5.23806 R141 9.37736 0.00009 0.00251 0.00330 0.00611 9.38348 R142 8.02629 -0.00016 -0.00556 -0.00334 -0.00884 8.01746 R143 5.27518 0.00037 0.00435 0.00671 0.01101 5.28618 R144 5.35172 -0.00004 0.00412 0.00260 0.00646 5.35818 R145 6.63300 0.00008 0.00130 0.00814 0.00948 6.64248 R146 5.17224 0.00018 0.00548 0.00613 0.01170 5.18394 R147 8.18786 0.00008 0.00618 0.00883 0.01526 8.20312 R148 5.31618 -0.00005 0.00108 0.00603 0.00686 5.32305 R149 5.33668 -0.00014 -0.00131 0.00080 -0.00066 5.33602 R150 4.99810 0.00004 0.00046 0.00182 0.00247 5.00057 R151 7.98910 -0.00015 -0.00213 0.00032 -0.00182 7.98729 R152 5.25202 -0.00027 -0.00324 -0.00060 -0.00372 5.24831 R153 7.64564 -0.00010 0.00960 0.00021 0.00970 7.65534 R154 7.64412 -0.00012 0.00803 0.00277 0.01085 7.65497 R155 5.22384 -0.00008 0.00260 0.00352 0.00620 5.23004 R156 7.97362 0.00024 -0.00274 0.00249 -0.00022 7.97340 R157 4.99546 0.00009 0.00043 0.00214 0.00284 4.99830 R158 6.66578 0.00002 -0.00522 0.00174 -0.00343 6.66235 R159 5.34595 0.00025 0.00146 0.00359 0.00487 5.35082 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0.00414 -0.81768 D1871 -2.19540 0.00004 0.00120 -0.00051 0.00066 -2.19474 D1872 -0.01133 0.00001 0.00119 0.00157 0.00275 -0.00858 D1873 0.94996 -0.00003 0.00022 -0.00014 0.00006 0.95001 D1874 0.16000 -0.00006 0.00022 -0.00290 -0.00271 0.15728 D1875 -0.09654 -0.00002 -0.00111 -0.00182 -0.00295 -0.09949 D1876 -1.80481 -0.00013 -0.00474 -0.00137 -0.00616 -1.81097 D1877 1.42833 -0.00005 -0.00012 -0.00043 -0.00063 1.42769 D1878 0.63836 -0.00009 -0.00012 -0.00320 -0.00340 0.63496 D1879 0.38183 -0.00004 -0.00145 -0.00211 -0.00364 0.37819 D1880 -1.32644 -0.00015 -0.00507 -0.00167 -0.00685 -1.33329 D1881 0.54184 0.00000 0.00201 0.00296 0.00515 0.54699 D1882 -0.24813 -0.00003 0.00201 0.00019 0.00238 -0.24574 D1883 -0.50466 0.00001 0.00068 0.00128 0.00215 -0.50251 D1884 -2.21293 -0.00010 -0.00294 0.00172 -0.00106 -2.21399 D1885 -0.78481 -0.00004 0.00269 0.00301 0.00572 -0.77908 D1886 -1.57477 -0.00007 0.00269 0.00025 0.00295 -1.57181 D1887 -1.83131 -0.00003 0.00136 0.00133 0.00272 -1.82859 D1888 2.74361 -0.00014 -0.00227 0.00178 -0.00049 2.74312 D1889 -0.62990 -0.00001 0.00232 0.00164 0.00400 -0.62590 D1890 -1.41986 -0.00005 0.00233 -0.00112 0.00123 -1.41863 D1891 -1.67640 0.00000 0.00099 -0.00004 0.00100 -1.67540 D1892 2.89852 -0.00011 -0.00263 0.00041 -0.00221 2.89630 D1893 1.43221 0.00004 -0.00077 0.00082 0.00000 1.43221 D1894 -0.00958 -0.00001 -0.00050 -0.00187 -0.00236 -0.01194 D1895 0.48779 -0.00001 -0.00085 -0.00296 -0.00380 0.48399 D1896 -0.23887 0.00000 -0.00023 -0.00137 -0.00160 -0.24047 D1897 0.94309 0.00001 0.00166 -0.00027 0.00138 0.94447 D1898 -1.63194 -0.00007 -0.00053 -0.00172 -0.00223 -1.63417 D1899 -1.39054 0.00001 0.00210 0.00017 0.00224 -1.38830 D1900 -1.53142 -0.00001 -0.00130 -0.00095 -0.00219 -1.53361 D1901 -1.03405 -0.00001 -0.00166 -0.00204 -0.00363 -1.03768 D1902 -1.76072 0.00000 -0.00104 -0.00046 -0.00143 -1.76215 D1903 -0.57875 0.00001 0.00085 0.00064 0.00155 -0.57721 D1904 3.12941 -0.00007 -0.00134 -0.00081 -0.00206 3.12735 D1905 -2.91239 0.00001 0.00129 0.00109 0.00241 -2.90997 D1906 -1.71721 0.00001 0.00002 0.00003 0.00008 -1.71714 D1907 -1.21984 0.00001 -0.00034 -0.00105 -0.00137 -1.22121 D1908 -1.94651 0.00003 0.00028 0.00053 0.00083 -1.94567 D1909 -0.76454 0.00004 0.00217 0.00163 0.00381 -0.76073 D1910 2.94362 -0.00004 -0.00002 0.00018 0.00020 2.94382 D1911 -3.09818 0.00004 0.00261 0.00208 0.00468 -3.09350 D1912 -0.45776 -0.00003 -0.00205 -0.00335 -0.00558 -0.46334 D1913 0.03961 -0.00003 -0.00240 -0.00444 -0.00702 0.03258 D1914 -0.68706 -0.00001 -0.00178 -0.00286 -0.00483 -0.69188 D1915 0.49491 0.00000 0.00011 -0.00176 -0.00185 0.49306 D1916 -2.08012 -0.00008 -0.00208 -0.00321 -0.00546 -2.08557 D1917 -1.83873 0.00000 0.00055 -0.00131 -0.00098 -1.83971 D1918 0.47983 -0.00003 -0.00054 -0.00362 -0.00412 0.47571 D1919 0.97720 -0.00003 -0.00089 -0.00471 -0.00557 0.97164 D1920 0.25054 -0.00002 -0.00027 -0.00312 -0.00337 0.24717 D1921 1.43250 -0.00001 0.00161 -0.00202 -0.00039 1.43211 D1922 -1.14252 -0.00008 -0.00057 -0.00347 -0.00400 -1.14652 D1923 -0.90113 0.00000 0.00206 -0.00158 0.00048 -0.90066 D1924 -0.96251 0.00000 0.00013 0.00123 0.00142 -0.96109 D1925 0.22375 0.00000 0.00156 0.00362 0.00508 0.22883 D1926 -0.48640 0.00004 0.00125 0.00159 0.00293 -0.48347 D1927 0.00601 0.00000 0.00126 0.00175 0.00303 0.00904 D1928 1.37977 0.00003 -0.00003 0.00073 0.00077 1.38054 D1929 1.63431 0.00003 0.00199 0.00121 0.00329 1.63760 D1930 -0.50101 0.00000 0.00110 0.00075 0.00191 -0.49910 D1931 0.68525 0.00000 0.00252 0.00314 0.00556 0.69082 D1932 -0.02490 0.00004 0.00222 0.00112 0.00341 -0.02148 D1933 0.46752 0.00000 0.00223 0.00127 0.00351 0.47103 D1934 1.84128 0.00003 0.00094 0.00026 0.00125 1.84252 D1935 2.09581 0.00003 0.00295 0.00073 0.00377 2.09958 D1936 -1.44228 -0.00001 0.00037 0.00228 0.00275 -1.43953 D1937 -0.25601 0.00000 0.00180 0.00467 0.00641 -0.24961 D1938 -0.96617 0.00004 0.00149 0.00265 0.00425 -0.96191 D1939 -0.47375 0.00000 0.00150 0.00280 0.00435 -0.46940 D1940 0.90001 0.00003 0.00021 0.00179 0.00209 0.90210 D1941 1.15454 0.00003 0.00222 0.00226 0.00461 1.15916 D1942 0.57490 0.00001 -0.00063 -0.00073 -0.00137 0.57353 D1943 1.76116 0.00001 0.00079 0.00166 0.00229 1.76345 D1944 1.05101 0.00005 0.00049 -0.00036 0.00013 1.05115 D1945 1.54343 0.00001 0.00050 -0.00021 0.00023 1.54366 D1946 2.91719 0.00004 -0.00079 -0.00122 -0.00203 2.91515 D1947 -3.11146 0.00004 0.00122 -0.00075 0.00049 -3.11097 D1948 0.75153 0.00000 -0.00006 -0.00004 -0.00006 0.75147 D1949 1.93779 0.00000 0.00137 0.00235 0.00360 1.94139 D1950 1.22764 0.00004 0.00106 0.00033 0.00145 1.22909 D1951 1.72006 0.00000 0.00107 0.00048 0.00155 1.72160 D1952 3.09382 0.00003 -0.00022 -0.00053 -0.00072 3.09310 D1953 -2.93483 0.00003 0.00179 -0.00006 0.00181 -2.93303 D1954 0.75231 0.00002 0.00102 -0.00281 -0.00180 0.75051 D1955 1.41604 0.00000 0.00198 -0.00145 0.00052 1.41656 D1956 0.80956 0.00000 0.00060 -0.00215 -0.00156 0.80800 D1957 1.47330 -0.00002 0.00156 -0.00079 0.00076 1.47405 D1958 -0.45771 -0.00002 -0.00243 -0.00267 -0.00511 -0.46282 D1959 0.20602 -0.00004 -0.00147 -0.00131 -0.00280 0.20323 D1960 -1.11242 0.00001 -0.00378 -0.00192 -0.00577 -1.11819 D1961 -0.44869 -0.00001 -0.00282 -0.00056 -0.00346 -0.45214 D1962 -0.79973 -0.00001 -0.00198 -0.00335 -0.00535 -0.80508 D1963 -0.13599 -0.00004 -0.00102 -0.00199 -0.00303 -0.13903 D1964 -1.55605 -0.00001 -0.00053 -0.00234 -0.00290 -1.55895 D1965 -0.89231 -0.00003 0.00043 -0.00098 -0.00058 -0.89290 D1966 -1.53952 0.00002 -0.00564 -0.00081 -0.00644 -1.54596 D1967 -1.83285 0.00000 -0.00477 0.00026 -0.00450 -1.83735 D1968 -0.95436 -0.00002 -0.00484 -0.00038 -0.00522 -0.95958 D1969 0.21166 0.00003 -0.00492 -0.00075 -0.00568 0.20598 D1970 0.89188 -0.00008 -0.00448 -0.00167 -0.00615 0.88573 D1971 -0.27313 0.00006 -0.00229 -0.00021 -0.00247 -0.27560 D1972 -0.56646 0.00004 -0.00142 0.00087 -0.00054 -0.56699 D1973 0.31203 0.00003 -0.00149 0.00022 -0.00126 0.31077 D1974 1.47806 0.00007 -0.00157 -0.00015 -0.00172 1.47634 D1975 2.15828 -0.00003 -0.00113 -0.00107 -0.00219 2.15609 D1976 -1.31149 0.00004 -0.00252 -0.00016 -0.00266 -1.31416 D1977 -1.60482 0.00002 -0.00164 0.00091 -0.00073 -1.60555 D1978 -0.72634 0.00001 -0.00172 0.00027 -0.00144 -0.72778 D1979 0.43969 0.00005 -0.00179 -0.00010 -0.00191 0.43778 D1980 1.11991 -0.00006 -0.00135 -0.00102 -0.00238 1.11753 D1981 0.77211 0.00008 -0.00170 0.00014 -0.00152 0.77059 D1982 0.47878 0.00006 -0.00083 0.00121 0.00041 0.47919 D1983 1.35726 0.00005 -0.00090 0.00057 -0.00030 1.35696 D1984 2.52329 0.00009 -0.00097 0.00020 -0.00076 2.52253 D1985 -3.07968 -0.00002 -0.00053 -0.00072 -0.00124 -3.08091 D1986 0.28601 0.00003 -0.00137 -0.00018 -0.00156 0.28444 D1987 -0.00732 0.00001 -0.00050 0.00089 0.00037 -0.00695 D1988 0.87116 -0.00001 -0.00057 0.00024 -0.00034 0.87082 D1989 2.03719 0.00004 -0.00065 -0.00013 -0.00081 2.03638 D1990 2.71741 -0.00007 -0.00021 -0.00105 -0.00128 2.71613 D1991 -2.71912 0.00005 -0.00254 0.00159 -0.00095 -2.72007 D1992 -1.49864 0.00004 -0.00236 -0.00062 -0.00289 -1.50153 D1993 -3.05500 0.00008 -0.00221 0.00075 -0.00155 -3.05656 D1994 1.83461 0.00004 -0.00221 0.00355 0.00126 1.83587 D1995 -1.56203 0.00006 0.00349 0.00028 0.00384 -1.55818 D1996 0.76644 0.00001 0.00032 0.00141 0.00176 0.76820 D1997 -3.13988 -0.00002 -0.00027 -0.00021 -0.00046 -3.14035 D1998 2.39260 0.00001 0.00083 -0.00075 0.00011 2.39271 D1999 1.55290 0.00005 0.00033 0.00108 0.00145 1.55436 D2000 1.56988 0.00000 -0.00272 -0.00140 -0.00407 1.56581 D2001 0.00492 -0.00001 -0.00055 0.00142 0.00090 0.00582 D2002 2.38178 -0.00004 -0.00114 -0.00020 -0.00132 2.38046 D2003 1.63108 -0.00001 -0.00004 -0.00075 -0.00075 1.63033 D2004 0.79138 0.00003 -0.00055 0.00109 0.00059 0.79197 D2005 0.80836 -0.00002 -0.00360 -0.00139 -0.00494 0.80343 D2006 -2.37863 -0.00003 0.00024 0.00096 0.00122 -2.37742 D2007 -0.00177 -0.00006 -0.00035 -0.00066 -0.00101 -0.00278 D2008 -0.75247 -0.00004 0.00075 -0.00121 -0.00044 -0.75291 D2009 -1.59217 0.00001 0.00024 0.00063 0.00091 -1.59126 D2010 -1.57519 -0.00005 -0.00280 -0.00185 -0.00462 -1.57981 D2011 -1.61726 0.00000 0.00008 0.00110 0.00120 -1.61605 D2012 0.75960 -0.00003 -0.00051 -0.00052 -0.00102 0.75858 D2013 0.00890 -0.00001 0.00060 -0.00107 -0.00045 0.00845 D2014 -0.83080 0.00004 0.00009 0.00076 0.00090 -0.82990 D2015 -0.81382 -0.00002 -0.00296 -0.00171 -0.00463 -0.81845 D2016 -0.77718 -0.00002 -0.00193 0.00202 0.00009 -0.77710 D2017 1.59968 -0.00006 -0.00252 0.00040 -0.00214 1.59754 D2018 0.84898 -0.00003 -0.00142 -0.00014 -0.00157 0.84741 D2019 0.00928 0.00002 -0.00193 0.00169 -0.00022 0.00906 D2020 0.02626 -0.00004 -0.00497 -0.00079 -0.00575 0.02051 D2021 -0.77542 -0.00001 0.00044 0.00236 0.00282 -0.77260 D2022 1.60144 -0.00004 -0.00015 0.00074 0.00060 1.60203 D2023 0.85074 -0.00002 0.00095 0.00019 0.00117 0.85190 D2024 0.01104 0.00003 0.00044 0.00203 0.00251 0.01355 D2025 0.02802 -0.00003 -0.00260 -0.00045 -0.00301 0.02500 D2026 -0.80036 0.00001 -0.00111 0.00064 -0.00048 -0.80084 D2027 0.21325 -0.00001 -0.00377 -0.00101 -0.00476 0.20849 D2028 3.00893 0.00000 -0.00205 0.00002 -0.00203 3.00690 D2029 -2.40328 0.00004 -0.00127 0.00217 0.00088 -2.40240 D2030 -1.48070 -0.00002 -0.00031 0.00139 0.00106 -1.47964 D2031 -1.49644 0.00003 0.00251 0.00372 0.00621 -1.49023 D2032 0.84080 -0.00004 -0.00738 -0.00423 -0.01165 0.82915 D2033 2.43031 -0.00002 -0.00295 -0.00226 -0.00512 2.42519 D2034 1.23587 -0.00002 -0.00518 -0.00282 -0.00806 1.22781 D2035 0.00290 0.00002 0.00076 0.00074 0.00150 0.00440 D2036 1.01650 0.00001 -0.00189 -0.00091 -0.00278 1.01373 D2037 -2.47100 0.00001 -0.00018 0.00012 -0.00005 -2.47105 D2038 -1.60002 0.00005 0.00061 0.00227 0.00287 -1.59716 D2039 -0.67744 0.00000 0.00157 0.00149 0.00304 -0.67440 D2040 -0.69318 0.00005 0.00438 0.00382 0.00820 -0.68499 D2041 1.64405 -0.00002 -0.00551 -0.00413 -0.00966 1.63439 D2042 -3.04962 -0.00001 -0.00107 -0.00216 -0.00313 -3.05275 D2043 2.03913 0.00000 -0.00331 -0.00272 -0.00607 2.03305 D2044 2.57422 -0.00002 0.00246 0.00061 0.00306 2.57728 D2045 -2.69536 -0.00003 -0.00019 -0.00104 -0.00122 -2.69658 D2046 0.10031 -0.00002 0.00152 -0.00001 0.00151 0.10183 D2047 0.97129 0.00002 0.00231 0.00214 0.00443 0.97572 D2048 1.89388 -0.00004 0.00327 0.00135 0.00460 1.89848 D2049 1.87814 0.00001 0.00608 0.00369 0.00975 1.88789 D2050 -2.06781 -0.00006 -0.00380 -0.00426 -0.00810 -2.07592 D2051 -0.47830 -0.00004 0.00063 -0.00229 -0.00157 -0.47988 D2052 -1.67274 -0.00004 -0.00160 -0.00285 -0.00451 -1.67725 D2053 1.75153 0.00001 0.00123 0.00087 0.00209 1.75362 D2054 2.76514 0.00000 -0.00142 -0.00079 -0.00219 2.76294 D2055 -0.72237 0.00000 0.00029 0.00025 0.00054 -0.72184 D2056 0.14861 0.00004 0.00108 0.00239 0.00345 0.15206 D2057 1.07119 -0.00001 0.00203 0.00161 0.00362 1.07481 D2058 1.05545 0.00004 0.00485 0.00394 0.00878 1.06423 D2059 -2.89050 -0.00003 -0.00504 -0.00401 -0.00908 -2.89958 D2060 -1.30099 -0.00002 -0.00060 -0.00204 -0.00255 -1.30354 D2061 -2.49543 -0.00001 -0.00284 -0.00260 -0.00549 -2.50092 D2062 0.83896 0.00002 0.00176 -0.00058 0.00121 0.84016 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D2781 -0.28755 -0.00007 -0.00049 0.00060 0.00009 -0.28746 D2782 1.27414 -0.00008 -0.00278 -0.00232 -0.00515 1.26898 D2783 -0.76364 -0.00010 -0.00506 -0.00194 -0.00704 -0.77067 D2784 1.61909 -0.00003 -0.00118 -0.00136 -0.00257 1.61653 D2785 0.58827 -0.00010 -0.00869 -0.00564 -0.01422 0.57404 D2786 -0.00433 -0.00001 0.00059 0.00075 0.00133 -0.00300 D2787 1.55735 -0.00003 -0.00169 -0.00217 -0.00391 1.55344 D2788 -0.48042 -0.00005 -0.00397 -0.00179 -0.00579 -0.48621 D2789 -1.08875 -0.00006 0.00196 -0.00055 0.00135 -1.08740 D2790 -2.11957 -0.00014 -0.00555 -0.00483 -0.01031 -2.12988 D2791 -2.71217 -0.00005 0.00373 0.00156 0.00525 -2.70692 D2792 -1.15049 -0.00007 0.00144 -0.00136 0.00000 -1.15048 D2793 3.09492 -0.00008 -0.00084 -0.00098 -0.00188 3.09305 D2794 -0.41259 0.00004 0.00181 -0.00029 0.00149 -0.41110 D2795 -1.44341 -0.00004 -0.00569 -0.00457 -0.01016 -1.45358 D2796 -2.03601 0.00005 0.00358 0.00182 0.00539 -2.03062 D2797 -0.47433 0.00003 0.00130 -0.00110 0.00015 -0.47418 D2798 -2.51210 0.00002 -0.00098 -0.00072 -0.00173 -2.51384 D2799 -1.61863 0.00001 0.00192 0.00050 0.00244 -1.61620 D2800 -0.54349 0.00000 0.00168 0.00074 0.00241 -0.54107 D2801 -1.56107 0.00004 0.00309 0.00243 0.00555 -1.55552 D2802 0.49091 0.00005 0.00086 -0.00039 0.00045 0.49136 D2803 0.00143 0.00000 0.00045 -0.00069 -0.00025 0.00118 D2804 -1.32638 0.00005 0.00100 -0.00009 0.00091 -1.32547 D2805 -0.25124 0.00004 0.00076 0.00015 0.00089 -0.25034 D2806 -1.26882 0.00008 0.00216 0.00184 0.00403 -1.26479 D2807 0.78316 0.00008 -0.00006 -0.00098 -0.00107 0.78209 D2808 0.29368 0.00004 -0.00048 -0.00128 -0.00177 0.29191 D2809 -0.75266 0.00003 0.00152 0.00129 0.00281 -0.74986 D2810 0.32248 0.00002 0.00128 0.00154 0.00278 0.32527 D2811 -0.69510 0.00006 0.00268 0.00323 0.00592 -0.68918 D2812 1.35688 0.00006 0.00046 0.00040 0.00082 1.35770 D2813 0.86740 0.00002 0.00004 0.00010 0.00012 0.86752 D2814 0.41878 -0.00001 -0.00209 -0.00018 -0.00225 0.41653 D2815 1.49393 -0.00002 -0.00233 0.00007 -0.00228 1.49166 D2816 0.47635 0.00001 -0.00093 0.00176 0.00086 0.47721 D2817 2.52833 0.00002 -0.00315 -0.00107 -0.00424 2.52409 D2818 2.03885 -0.00002 -0.00357 -0.00137 -0.00494 2.03391 D2819 1.09098 0.00004 -0.00215 0.00068 -0.00141 1.08958 D2820 2.16613 0.00003 -0.00239 0.00093 -0.00143 2.16470 D2821 1.14855 0.00007 -0.00099 0.00262 0.00171 1.15026 D2822 -3.08266 0.00007 -0.00321 -0.00021 -0.00339 -3.08605 D2823 2.71105 0.00003 -0.00363 -0.00051 -0.00409 2.70696 D2824 -0.16919 -0.00009 -0.00112 -0.00350 -0.00460 -0.17379 D2825 0.79105 -0.00006 0.00104 -0.00407 -0.00302 0.78803 D2826 -1.02912 -0.00001 -0.00092 -0.00260 -0.00351 -1.03263 D2827 -0.06888 0.00002 0.00125 -0.00316 -0.00193 -0.07080 D2828 -0.83529 -0.00006 0.00099 -0.00176 -0.00077 -0.83607 D2829 0.12495 -0.00004 0.00315 -0.00233 0.00080 0.12576 D2830 1.97272 0.00004 -0.01359 -0.00088 -0.01439 1.95833 D2831 2.93296 0.00007 -0.01142 -0.00144 -0.01282 2.92015 D2832 0.95531 -0.00011 -0.00294 -0.00247 -0.00540 0.94991 D2833 1.91555 -0.00008 -0.00077 -0.00304 -0.00383 1.91173 D2834 -0.17926 0.00003 -0.00242 -0.00005 -0.00250 -0.18176 D2835 -1.45573 0.00000 -0.00450 -0.00187 -0.00628 -1.46201 D2836 0.14781 0.00003 -0.00050 0.00093 0.00042 0.14823 D2837 0.47203 0.00003 -0.00181 -0.00071 -0.00256 0.46946 D2838 -1.77538 -0.00001 -0.00478 -0.00129 -0.00604 -1.78142 D2839 0.90188 0.00004 -0.00259 -0.00062 -0.00323 0.89864 D2840 0.47168 0.00006 -0.00020 0.00114 0.00099 0.47267 D2841 -0.80479 0.00002 -0.00229 -0.00068 -0.00280 -0.80759 D2842 0.79876 0.00006 0.00172 0.00212 0.00390 0.80266 D2843 1.12297 0.00005 0.00040 0.00048 0.00092 1.12389 D2844 -1.12444 0.00001 -0.00256 -0.00010 -0.00255 -1.12699 D2845 1.55282 0.00006 -0.00037 0.00057 0.00025 1.55307 D2846 0.00802 -0.00001 -0.00150 -0.00064 -0.00217 0.00585 D2847 2.85083 0.00005 -0.00060 -0.00033 -0.00092 2.84992 D2848 2.20491 -0.00003 -0.00232 -0.00078 -0.00310 2.20181 D2849 0.98664 -0.00001 -0.00464 -0.00042 -0.00515 0.98149 D2850 1.15994 0.00000 -0.00169 -0.00084 -0.00255 1.15739 D2851 -1.15363 -0.00001 0.00031 0.00126 0.00157 -1.15206 D2852 1.68918 0.00005 0.00122 0.00158 0.00282 1.69200 D2853 1.04326 -0.00003 -0.00050 0.00112 0.00064 1.04389 D2854 -0.17501 0.00000 -0.00282 0.00149 -0.00141 -0.17642 D2855 -0.00171 0.00000 0.00013 0.00106 0.00119 -0.00053 D2856 -2.20302 -0.00001 0.00051 0.00080 0.00134 -2.20168 D2857 0.63979 0.00005 0.00142 0.00111 0.00260 0.64239 D2858 -0.00613 -0.00004 -0.00031 0.00066 0.00041 -0.00572 D2859 -1.22440 -0.00001 -0.00262 0.00103 -0.00164 -1.22604 D2860 -1.05110 -0.00001 0.00033 0.00060 0.00096 -1.05014 D2861 -2.84991 0.00000 -0.00048 0.00023 -0.00030 -2.85021 D2862 -0.00710 0.00005 0.00042 0.00055 0.00096 -0.00614 D2863 -0.65302 -0.00003 -0.00130 0.00010 -0.00123 -0.65425 D2864 -1.87129 0.00000 -0.00362 0.00046 -0.00328 -1.87457 D2865 -1.69799 0.00000 -0.00067 0.00003 -0.00068 -1.69867 D2866 -0.93550 0.00005 -0.00851 -0.00420 -0.01279 -0.94829 D2867 1.90731 0.00011 -0.00760 -0.00389 -0.01153 1.89578 D2868 1.26139 0.00003 -0.00933 -0.00434 -0.01372 1.24767 D2869 0.04313 0.00005 -0.01164 -0.00398 -0.01577 0.02736 D2870 0.21642 0.00005 -0.00869 -0.00440 -0.01317 0.20325 D2871 1.78950 -0.00007 -0.00139 -0.00117 -0.00258 1.78692 D2872 0.19072 0.00005 0.00031 -0.00226 -0.00207 0.18865 D2873 -0.46765 0.00000 -0.00143 -0.00398 -0.00546 -0.47312 D2874 1.47559 0.00002 0.00037 0.00000 0.00033 1.47592 D2875 0.81722 -0.00003 -0.00137 -0.00172 -0.00306 0.81416 D2876 -0.14923 0.00002 -0.00041 -0.00110 -0.00152 -0.15075 D2877 -0.80760 -0.00003 -0.00215 -0.00282 -0.00491 -0.81251 D2878 -0.46644 0.00005 0.00073 0.00027 0.00100 -0.46544 D2879 -1.12481 0.00001 -0.00100 -0.00145 -0.00239 -1.12720 D2880 -0.89279 0.00004 0.00140 -0.00032 0.00104 -0.89175 D2881 -1.55117 -0.00001 -0.00034 -0.00204 -0.00235 -1.55352 D2882 1.79010 0.00007 0.00061 -0.00025 0.00032 1.79042 D2883 1.13172 0.00002 -0.00113 -0.00197 -0.00307 1.12865 D2884 -1.50449 0.00004 -0.00108 -0.00013 -0.00115 -1.50564 D2885 0.00261 -0.00002 -0.00055 -0.00122 -0.00176 0.00086 D2886 0.78869 -0.00002 -0.00053 -0.00094 -0.00145 0.78724 D2887 1.62475 -0.00001 -0.00022 -0.00064 -0.00085 1.62390 D2888 0.78648 0.00000 0.00171 -0.00117 0.00062 0.78710 D2889 2.38264 0.00006 -0.00031 -0.00124 -0.00154 2.38110 D2890 -0.78492 0.00000 -0.00086 -0.00089 -0.00178 -0.78670 D2891 0.00116 0.00000 -0.00085 -0.00061 -0.00148 -0.00032 D2892 0.83723 0.00001 -0.00054 -0.00030 -0.00088 0.83635 D2893 -0.00104 0.00002 0.00139 -0.00083 0.00059 -0.00045 D2894 1.59512 0.00008 -0.00062 -0.00090 -0.00157 1.59355 D2895 -1.62390 -0.00001 -0.00087 0.00027 -0.00060 -1.62450 D2896 -0.83782 -0.00002 -0.00085 0.00055 -0.00029 -0.83812 D2897 -0.00176 -0.00001 -0.00055 0.00085 0.00031 -0.00145 D2898 -0.84003 0.00000 0.00139 0.00032 0.00177 -0.83825 D2899 0.75613 0.00006 -0.00063 0.00025 -0.00038 0.75575 D2900 -0.79205 0.00001 0.00156 0.00063 0.00217 -0.78988 D2901 -0.00598 0.00000 0.00158 0.00091 0.00248 -0.00350 D2902 0.83009 0.00001 0.00188 0.00121 0.00308 0.83316 D2903 -0.00818 0.00002 0.00382 0.00069 0.00454 -0.00364 D2904 1.58798 0.00008 0.00180 0.00061 0.00239 1.59036 D2905 -2.37713 -0.00001 -0.00034 -0.00004 -0.00037 -2.37750 D2906 -1.59105 -0.00002 -0.00032 0.00024 -0.00007 -1.59112 D2907 -0.75499 -0.00001 -0.00001 0.00054 0.00053 -0.75446 D2908 -1.59326 0.00000 0.00192 0.00001 0.00200 -1.59126 D2909 0.00290 0.00006 -0.00009 -0.00006 -0.00016 0.00274 D2910 -0.21168 0.00011 0.00057 0.00311 0.00371 -0.20797 D2911 -1.48285 0.00008 -0.00102 0.00126 0.00029 -1.48256 D2912 0.88802 0.00011 -0.00035 0.00256 0.00222 0.89024 D2913 0.44677 0.00006 0.00181 0.00191 0.00374 0.45051 D2914 0.13493 0.00007 0.00104 0.00273 0.00377 0.13870 D2915 -1.79757 0.00011 -0.00105 0.00175 0.00071 -1.79686 D2916 0.44499 0.00009 0.00325 0.00465 0.00791 0.45290 D2917 -0.82619 0.00006 0.00166 0.00280 0.00449 -0.82169 D2918 1.54468 0.00010 0.00232 0.00410 0.00642 1.55111 D2919 1.10343 0.00005 0.00448 0.00344 0.00794 1.11137 D2920 0.79160 0.00006 0.00371 0.00426 0.00797 0.79956 D2921 -1.14090 0.00010 0.00162 0.00329 0.00491 -1.13600 D2922 1.56658 -0.00005 -0.00003 0.00163 0.00160 1.56818 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.036001 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-1.834204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.151639 -3.561752 -2.225972 2 34 0 -1.435736 -4.263735 -2.188005 3 48 0 -1.451218 -2.647441 -4.474005 4 48 0 -1.256347 -2.630856 0.012748 5 34 0 -4.285253 -2.830484 -4.803900 6 34 0 -5.435646 -2.724587 -0.012913 7 48 0 -4.127456 -0.213296 -4.198771 8 48 0 -4.837963 0.043691 -0.030163 9 34 0 -1.396400 0.145417 -4.793312 10 34 0 -2.020779 0.045242 -0.007321 11 48 0 -1.223214 1.356909 -2.343865 12 34 0 -5.401280 1.393082 -2.453886 13 48 0 -4.109685 3.731114 -2.049602 14 34 0 -5.424762 1.451753 2.365171 15 34 0 -1.372819 4.067692 -2.617953 16 48 0 -1.257381 1.395711 2.312269 17 48 0 -1.443353 5.222055 -0.064074 18 34 0 -1.411043 4.126356 2.527220 19 34 0 -4.275603 5.563504 -0.083804 20 48 0 -4.140076 3.780600 1.923507 21 48 0 -4.181037 -0.120305 4.163788 22 34 0 -1.451285 0.222451 4.785243 23 48 0 -1.515260 -2.577374 4.523672 24 34 0 -4.348305 -2.721135 4.808976 25 48 0 -4.184439 -3.517558 2.243388 26 34 0 -1.452739 -4.216484 2.249082 27 48 0 1.544555 -3.981694 -2.427644 28 34 0 4.344454 -4.371662 -2.276522 29 48 0 4.233926 -2.489661 -4.132507 30 48 0 4.509773 -2.887741 0.051299 31 34 0 1.354144 -2.951838 -4.972392 32 34 0 1.530984 -2.616299 0.028409 33 48 0 1.556907 -0.229480 -4.658705 34 48 0 2.147722 0.016733 0.008325 35 34 0 4.389699 0.036867 -4.889558 36 34 0 4.991201 -0.031963 0.030850 37 48 0 4.582886 1.363280 -2.467779 38 34 0 1.569399 1.310840 -2.289806 39 48 0 1.632175 4.105926 -2.197060 40 34 0 1.540107 1.336046 2.275387 41 34 0 4.444027 4.130087 -2.561118 42 48 0 4.541747 1.412414 2.497330 43 48 0 4.291117 4.807548 -0.007696 44 34 0 4.376634 4.184047 2.561328 45 34 0 1.401348 5.798824 -0.050883 46 48 0 1.576346 4.149547 2.143265 47 48 0 1.505550 -0.155365 4.672841 48 34 0 4.322103 0.116525 4.932929 49 48 0 4.157937 -2.418206 4.224139 50 34 0 1.287374 -2.878486 5.039639 51 48 0 1.498168 -3.944883 2.504097 52 34 0 4.301719 -4.336059 2.393148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055486 0.0049859 0.0049733 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9062.5373503124 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31724 LenP2D= 65893. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94665470 A.U. after 10 cycles Convg = 0.6117D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31724 LenP2D= 65893. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000377017 -0.000374256 -0.000273134 2 34 -0.000154713 -0.000007731 0.000877340 3 48 0.000500686 -0.000274449 -0.000681383 4 48 0.000031881 0.000309454 -0.000070198 5 34 0.000762894 0.000742420 0.000476438 6 34 -0.000668250 0.000582920 -0.000088327 7 48 0.000752960 -0.000438156 -0.000161120 8 48 -0.000016535 0.000434844 -0.001369566 9 34 0.000278144 -0.000790771 -0.000064303 10 34 0.000340746 -0.000130347 -0.000496495 11 48 -0.001819010 -0.000473522 0.000403866 12 34 -0.000361262 0.000326163 -0.000047112 13 48 -0.000595125 0.000192824 0.000208153 14 34 0.000159151 -0.000861796 -0.000199456 15 34 0.000491423 0.001087136 -0.000316004 16 48 0.000160495 -0.000778162 0.000727831 17 48 -0.000343375 0.000097874 0.000519156 18 34 0.000572708 -0.000182213 0.000421353 19 34 0.000338314 0.000263709 0.000251609 20 48 0.000425955 -0.000387258 0.000369976 21 48 -0.000084111 0.000757688 0.000301364 22 34 -0.000056141 0.000114244 0.000019739 23 48 0.000255987 0.000397076 -0.000152254 24 34 0.000073733 -0.000674145 0.000107484 25 48 0.000149670 -0.000092794 0.000104769 26 34 -0.000119246 -0.000000414 -0.000810137 27 48 -0.000689218 0.000201784 -0.000628842 28 34 0.000241593 -0.000333624 0.000180544 29 48 -0.000096634 -0.000002997 0.000374726 30 48 -0.000130187 -0.000167493 0.000239913 31 34 0.000278093 -0.000917784 0.000116344 32 34 0.000951793 0.000647098 -0.000140750 33 48 -0.000230259 0.001474397 0.000812428 34 48 0.000047033 -0.000617236 0.002001233 35 34 0.000028785 0.000402014 -0.000585651 36 34 -0.000025144 -0.000123461 -0.000794289 37 48 0.000713244 0.000285495 -0.000588709 38 34 -0.000581555 -0.001064433 0.000427824 39 48 0.000418107 -0.000582973 -0.000676533 40 34 -0.000156831 0.000352890 -0.000369585 41 34 0.000051544 0.000110248 0.000128541 42 48 0.000000713 0.000947474 -0.000750824 43 48 -0.000117365 -0.000270683 0.000247874 44 34 -0.000177068 -0.000251791 0.000545477 45 34 -0.000049937 0.000228628 -0.000721074 46 48 -0.000919667 -0.000543934 -0.000680990 47 48 0.000929620 0.000309562 -0.000243077 48 34 0.000270322 0.001084959 -0.000006087 49 48 -0.000058767 -0.002038796 0.000759605 50 34 -0.000476119 0.000220883 0.000369193 51 48 -0.000095391 -0.000232924 -0.000171849 52 34 -0.000826667 0.001042360 0.000094967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038796 RMS 0.000561529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000610634 RMS 0.000049795 Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 53 54 DE= -2.59D-04 DEPred=-1.83D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D+00 9.0697D-01 Trust test= 1.41D+00 RLast= 3.02D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00134 0.00359 0.00564 0.00753 0.00881 Eigenvalues --- 0.00907 0.01092 0.01225 0.01263 0.01385 Eigenvalues --- 0.01424 0.01464 0.01549 0.01613 0.01685 Eigenvalues --- 0.01734 0.01779 0.01866 0.01927 0.02005 Eigenvalues --- 0.02033 0.02114 0.02190 0.02217 0.02247 Eigenvalues --- 0.02290 0.02381 0.02393 0.02434 0.02506 Eigenvalues --- 0.02562 0.02645 0.02671 0.02717 0.02765 Eigenvalues --- 0.02808 0.02922 0.02969 0.03112 0.03216 Eigenvalues --- 0.03344 0.03396 0.03420 0.03507 0.03520 Eigenvalues --- 0.03587 0.03652 0.03705 0.03782 0.03830 Eigenvalues --- 0.03863 0.03867 0.03948 0.04052 0.04236 Eigenvalues --- 0.04362 0.04474 0.04546 0.04673 0.04725 Eigenvalues --- 0.04849 0.04932 0.05025 0.05081 0.05223 Eigenvalues --- 0.05346 0.05526 0.05693 0.05878 0.05941 Eigenvalues --- 0.06224 0.06261 0.06367 0.06669 0.06744 Eigenvalues --- 0.07042 0.07565 0.07731 0.08661 0.09660 Eigenvalues --- 0.11144 0.11351 0.12154 0.12693 0.12856 Eigenvalues --- 0.13630 0.13758 0.13939 0.14338 0.14437 Eigenvalues --- 0.14971 0.15147 0.15357 0.15900 0.16033 Eigenvalues --- 0.16491 0.16643 0.17059 0.17123 0.17401 Eigenvalues --- 0.18115 0.18277 0.18395 0.18755 0.19128 Eigenvalues --- 0.19608 0.19802 0.20066 0.20417 0.20547 Eigenvalues --- 0.20880 0.21214 0.21784 0.21882 0.22029 Eigenvalues --- 0.22207 0.22234 0.22827 0.23105 0.23381 Eigenvalues --- 0.23905 0.24138 0.24370 0.24509 0.24753 Eigenvalues --- 0.24994 0.25317 0.25567 0.26121 0.26443 Eigenvalues --- 0.26587 0.26853 0.27209 0.27383 0.28089 Eigenvalues --- 0.28557 0.28732 0.28908 0.29028 0.29433 Eigenvalues --- 0.29614 0.29899 0.30212 0.30893 0.31324 Eigenvalues --- 0.31667 0.31948 0.34033 0.34695 0.48644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.18654844D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49057 -2.04605 0.39264 0.14844 0.01440 Iteration 1 RMS(Cart)= 0.00194427 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00004829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.30147 0.00019 -0.00330 0.00017 -0.00324 5.29823 R2 6.86101 0.00008 0.00674 0.00750 0.01418 6.87518 R3 7.13635 0.00002 0.00567 0.00427 0.00982 7.14617 R4 5.07008 0.00040 0.00697 0.00211 0.00901 5.07908 R5 5.08724 0.00032 0.00053 0.00340 0.00383 5.09107 R6 7.34437 0.00010 0.01452 0.00665 0.02113 7.36550 R7 8.08216 0.00001 0.00076 0.00105 0.00177 8.08394 R8 8.44651 0.00002 -0.00637 -0.00285 -0.00925 8.43725 R9 5.29071 0.00014 0.00617 0.00223 0.00841 5.29912 R10 5.18963 0.00003 0.00219 0.00122 0.00339 5.19301 R11 5.67519 -0.00009 0.01097 0.01076 0.02170 5.69689 R12 8.48678 0.00018 0.00661 0.00377 0.01040 8.49719 R13 6.85610 0.00006 -0.00239 0.00904 0.00670 6.86281 R14 5.31313 -0.00019 -0.00216 0.00155 -0.00055 5.31258 R15 8.58200 0.00006 0.00322 0.00238 0.00560 8.58760 R16 7.30483 0.00019 0.00050 0.00585 0.00640 7.31123 R17 5.41501 0.00020 -0.00369 -0.00168 -0.00529 5.40973 R18 7.30165 0.00016 -0.00374 0.00566 0.00189 7.30354 R19 8.44752 0.00010 0.00943 0.00806 0.01756 8.46508 R20 5.25950 -0.00001 -0.00199 0.00110 -0.00081 5.25870 R21 8.75353 -0.00013 -0.01086 -0.00525 -0.01612 8.73741 R22 8.76251 -0.00007 -0.01320 -0.00523 -0.01837 8.74414 R23 8.53904 0.00004 -0.00076 0.00405 0.00336 8.54240 R24 7.15498 0.00006 -0.00431 0.00144 -0.00282 7.15216 R25 5.19382 0.00012 -0.00301 0.00105 -0.00192 5.19190 R26 7.46988 0.00003 -0.00294 0.00228 -0.00066 7.46922 R27 5.26745 0.00008 -0.00080 -0.00023 -0.00096 5.26649 R28 8.14939 0.00005 0.00281 0.00681 0.00955 8.15895 R29 7.44486 0.00016 -0.01310 0.00275 -0.01029 7.43457 R30 5.08500 -0.00044 0.00209 -0.00117 0.00103 5.08603 R31 5.35193 -0.00006 -0.00446 -0.00016 -0.00460 5.34732 R32 5.10059 -0.00019 -0.00191 0.00058 -0.00131 5.09927 R33 8.00587 0.00019 0.01107 0.00453 0.01562 8.02150 R34 5.32515 0.00002 -0.00013 -0.00093 -0.00110 5.32405 R35 7.15626 0.00010 -0.00530 0.00545 0.00027 7.15653 R36 5.08744 0.00023 -0.00019 0.00300 0.00277 5.09021 R37 8.48855 0.00010 -0.00453 -0.00226 -0.00674 8.48181 R38 5.32388 -0.00002 -0.00295 -0.00011 -0.00305 5.32083 R39 8.48152 0.00006 0.00563 0.00629 0.01194 8.49346 R40 5.34917 -0.00014 -0.00376 0.00073 -0.00298 5.34619 R41 8.06309 -0.00002 -0.00505 -0.00092 -0.00585 8.05724 R42 5.36649 -0.00042 -0.00575 0.00074 -0.00495 5.36154 R43 8.47969 0.00010 0.00509 0.00662 0.01173 8.49143 R44 8.07697 -0.00009 -0.01030 -0.00233 -0.01250 8.06447 R45 8.02804 -0.00002 0.00387 0.00359 0.00761 8.03564 R46 8.07924 0.00001 -0.00088 0.00034 -0.00049 8.07875 R47 5.17437 0.00043 -0.00028 0.00189 0.00158 5.17594 R48 5.28314 -0.00010 -0.00360 -0.00107 -0.00458 5.27855 R49 5.27333 0.00009 -0.00251 -0.00055 -0.00296 5.27037 R50 7.08462 0.00006 -0.00215 0.00396 0.00181 7.08643 R51 5.15651 0.00061 0.00886 0.00634 0.01526 5.17177 R52 8.79936 -0.00012 -0.01642 -0.00763 -0.02389 8.77547 R53 8.49016 0.00007 0.00758 0.00846 0.01594 8.50610 R54 7.46482 -0.00006 -0.01078 0.00321 -0.00764 7.45718 R55 8.17011 -0.00001 -0.00290 0.00397 0.00104 8.17115 R56 5.27898 0.00012 -0.00472 -0.00050 -0.00516 5.27382 R57 7.49530 -0.00009 -0.02894 -0.00485 -0.03383 7.46147 R58 5.10508 0.00000 -0.00166 -0.00040 -0.00206 5.10302 R59 5.32042 -0.00006 -0.00204 0.00024 -0.00181 5.31861 R60 6.88508 -0.00009 -0.00887 0.00620 -0.00295 6.88212 R61 5.08808 -0.00002 0.00297 0.00089 0.00396 5.09205 R62 7.50889 -0.00026 -0.01894 -0.00372 -0.02235 7.48654 R63 5.09491 0.00021 -0.00090 0.00105 0.00011 5.09502 R64 5.08938 0.00006 -0.00365 0.00148 -0.00218 5.08720 R65 5.29792 -0.00024 -0.00251 0.00164 -0.00108 5.29684 R66 8.51898 -0.00003 0.01111 0.00789 0.01888 8.53786 R67 5.18427 0.00000 0.00640 0.00349 0.00991 5.19419 R68 7.10818 -0.00005 -0.00134 0.00176 0.00040 7.10857 R69 7.13961 -0.00002 -0.00145 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2.07451 D1801 -0.52061 0.00003 0.00450 0.00284 0.00758 -0.51303 D1802 -0.49155 -0.00003 0.00508 0.00362 0.00875 -0.48280 D1803 -0.99592 -0.00005 0.00691 0.00404 0.01100 -0.98492 D1804 -0.29528 0.00001 0.00998 0.00646 0.01639 -0.27890 D1805 0.88204 -0.00005 0.00330 0.00269 0.00614 0.88818 D1806 1.12586 -0.00004 0.00736 0.00371 0.01114 1.13700 D1807 -1.45644 -0.00006 0.00304 0.00277 0.00591 -1.45054 D1808 1.73496 0.00001 0.00170 -0.00011 0.00152 1.73648 D1809 1.23059 -0.00001 0.00353 0.00030 0.00377 1.23437 D1810 1.93123 0.00006 0.00660 0.00272 0.00916 1.94039 D1811 3.10855 0.00000 -0.00009 -0.00104 -0.00108 3.10746 D1812 -2.93082 0.00000 0.00398 -0.00002 0.00392 -2.92690 D1813 0.77007 -0.00001 -0.00035 -0.00096 -0.00132 0.76875 D1814 1.54798 0.00001 0.00029 -0.00026 -0.00008 1.54789 D1815 1.04361 -0.00001 0.00213 0.00015 0.00216 1.04578 D1816 1.74425 0.00005 0.00520 0.00257 0.00755 1.75180 D1817 2.92157 -0.00001 -0.00149 -0.00119 -0.00269 2.91887 D1818 -3.11780 0.00000 0.00257 -0.00017 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2.74286 D1889 -0.62590 -0.00002 0.00022 0.00051 0.00072 -0.62518 D1890 -1.41863 -0.00008 -0.00348 -0.00214 -0.00570 -1.42433 D1891 -1.67540 -0.00002 -0.00121 -0.00043 -0.00164 -1.67704 D1892 2.89630 -0.00006 -0.00231 0.00097 -0.00138 2.89493 D1893 1.43221 0.00004 -0.00066 0.00105 0.00040 1.43261 D1894 -0.01194 -0.00001 -0.00203 -0.00111 -0.00315 -0.01508 D1895 0.48399 0.00001 -0.00372 -0.00106 -0.00478 0.47921 D1896 -0.24047 0.00000 -0.00133 -0.00060 -0.00193 -0.24240 D1897 0.94447 0.00001 0.00031 0.00020 0.00052 0.94499 D1898 -1.63417 -0.00004 -0.00383 -0.00141 -0.00525 -1.63942 D1899 -1.38830 -0.00001 0.00061 -0.00006 0.00054 -1.38776 D1900 -1.53361 0.00000 -0.00242 -0.00083 -0.00324 -1.53685 D1901 -1.03768 0.00002 -0.00411 -0.00078 -0.00488 -1.04256 D1902 -1.76215 0.00001 -0.00171 -0.00031 -0.00202 -1.76417 D1903 -0.57721 0.00002 -0.00007 0.00048 0.00043 -0.57678 D1904 3.12735 -0.00003 -0.00421 -0.00112 -0.00535 3.12200 D1905 -2.90997 0.00001 0.00022 0.00022 0.00044 -2.90953 D1906 -1.71714 -0.00002 -0.00131 -0.00029 -0.00159 -1.71873 D1907 -1.22121 0.00001 -0.00299 -0.00024 -0.00323 -1.22444 D1908 -1.94567 0.00000 -0.00060 0.00023 -0.00037 -1.94605 D1909 -0.76073 0.00000 0.00104 0.00102 0.00208 -0.75865 D1910 2.94382 -0.00004 -0.00310 -0.00058 -0.00369 2.94013 D1911 -3.09350 -0.00001 0.00134 0.00076 0.00210 -3.09140 D1912 -0.46334 -0.00002 -0.00265 -0.00122 -0.00392 -0.46726 D1913 0.03258 0.00000 -0.00434 -0.00117 -0.00555 0.02703 D1914 -0.69188 0.00000 -0.00194 -0.00071 -0.00270 -0.69458 D1915 0.49306 0.00000 -0.00030 0.00009 -0.00025 0.49281 D1916 -2.08557 -0.00004 -0.00444 -0.00152 -0.00602 -2.09160 D1917 -1.83971 -0.00001 -0.00001 -0.00017 -0.00023 -1.83994 D1918 0.47571 -0.00002 -0.00268 -0.00218 -0.00488 0.47083 D1919 0.97164 0.00000 -0.00437 -0.00213 -0.00651 0.96513 D1920 0.24717 -0.00001 -0.00198 -0.00166 -0.00366 0.24351 D1921 1.43211 0.00000 -0.00034 -0.00087 -0.00120 1.43091 D1922 -1.14652 -0.00005 -0.00448 -0.00247 -0.00698 -1.15350 D1923 -0.90066 -0.00002 -0.00004 -0.00113 -0.00119 -0.90184 D1924 -0.96109 0.00001 0.00165 0.00041 0.00208 -0.95900 D1925 0.22883 -0.00001 0.00442 0.00197 0.00632 0.23515 D1926 -0.48347 0.00003 0.00296 0.00055 0.00355 -0.47992 D1927 0.00904 0.00000 0.00215 0.00101 0.00315 0.01219 D1928 1.38054 0.00002 0.00097 0.00061 0.00158 1.38211 D1929 1.63760 0.00004 0.00048 0.00129 0.00179 1.63938 D1930 -0.49910 0.00000 0.00048 -0.00067 -0.00015 -0.49925 D1931 0.69082 -0.00002 0.00325 0.00088 0.00408 0.69490 D1932 -0.02148 0.00003 0.00179 -0.00054 0.00131 -0.02017 D1933 0.47103 -0.00001 0.00098 -0.00008 0.00091 0.47194 D1934 1.84252 0.00002 -0.00020 -0.00048 -0.00066 1.84186 D1935 2.09958 0.00004 -0.00069 0.00020 -0.00045 2.09913 D1936 -1.43953 -0.00001 0.00125 0.00071 0.00200 -1.43753 D1937 -0.24961 -0.00003 0.00401 0.00227 0.00623 -0.24338 D1938 -0.96191 0.00002 0.00256 0.00085 0.00346 -0.95845 D1939 -0.46940 -0.00002 0.00174 0.00131 0.00306 -0.46634 D1940 0.90210 0.00001 0.00056 0.00091 0.00149 0.90359 D1941 1.15916 0.00003 0.00008 0.00159 0.00170 1.16086 D1942 0.57353 0.00000 0.00069 -0.00064 0.00006 0.57359 D1943 1.76345 -0.00001 0.00345 0.00091 0.00429 1.76774 D1944 1.05115 0.00003 0.00199 -0.00051 0.00153 1.05267 D1945 1.54366 0.00000 0.00118 -0.00005 0.00113 1.54479 D1946 2.91515 0.00002 0.00000 -0.00044 -0.00045 2.91471 D1947 -3.11097 0.00004 -0.00048 0.00024 -0.00024 -3.11121 D1948 0.75147 0.00001 0.00141 -0.00047 0.00095 0.75242 D1949 1.94139 0.00000 0.00418 0.00108 0.00518 1.94657 D1950 1.22909 0.00004 0.00272 -0.00034 0.00241 1.23150 D1951 1.72160 0.00001 0.00191 0.00012 0.00201 1.72362 D1952 3.09310 0.00003 0.00073 -0.00027 0.00044 3.09354 D1953 -2.93303 0.00005 0.00024 0.00041 0.00065 -2.93238 D1954 0.75051 0.00000 -0.00335 -0.00066 -0.00403 0.74648 D1955 1.41656 -0.00002 -0.00173 -0.00058 -0.00233 1.41423 D1956 0.80800 0.00002 -0.00176 -0.00033 -0.00209 0.80591 D1957 1.47405 -0.00001 -0.00014 -0.00026 -0.00040 1.47366 D1958 -0.46282 0.00001 -0.00420 -0.00044 -0.00462 -0.46744 D1959 0.20323 -0.00002 -0.00258 -0.00036 -0.00292 0.20030 D1960 -1.11819 0.00003 -0.00317 -0.00003 -0.00324 -1.12143 D1961 -0.45214 0.00001 -0.00155 0.00005 -0.00155 -0.45369 D1962 -0.80508 0.00000 -0.00440 -0.00122 -0.00560 -0.81068 D1963 -0.13903 -0.00003 -0.00278 -0.00114 -0.00391 -0.14294 D1964 -1.55895 0.00000 -0.00232 -0.00095 -0.00326 -1.56221 D1965 -0.89290 -0.00003 -0.00070 -0.00087 -0.00157 -0.89447 D1966 -1.54596 0.00005 -0.00260 0.00083 -0.00176 -1.54772 D1967 -1.83735 0.00002 -0.00098 0.00074 -0.00026 -1.83761 D1968 -0.95958 0.00001 -0.00190 0.00073 -0.00119 -0.96077 D1969 0.20598 0.00004 -0.00156 0.00023 -0.00138 0.20460 D1970 0.88573 -0.00003 -0.00403 -0.00061 -0.00467 0.88106 D1971 -0.27560 0.00008 -0.00040 0.00150 0.00116 -0.27444 D1972 -0.56699 0.00005 0.00122 0.00140 0.00266 -0.56434 D1973 0.31077 0.00004 0.00030 0.00139 0.00173 0.31250 D1974 1.47634 0.00007 0.00064 0.00089 0.00154 1.47788 D1975 2.15609 0.00000 -0.00182 0.00005 -0.00175 2.15434 D1976 -1.31416 0.00006 -0.00084 0.00068 -0.00012 -1.31428 D1977 -1.60555 0.00002 0.00078 0.00059 0.00138 -1.60417 D1978 -0.72778 0.00002 -0.00014 0.00058 0.00045 -0.72733 D1979 0.43778 0.00004 0.00020 0.00008 0.00026 0.43804 D1980 1.11753 -0.00003 -0.00227 -0.00076 -0.00303 1.11450 D1981 0.77059 0.00011 0.00084 0.00086 0.00176 0.77235 D1982 0.47919 0.00008 0.00246 0.00077 0.00326 0.48246 D1983 1.35696 0.00008 0.00154 0.00076 0.00234 1.35930 D1984 2.52253 0.00010 0.00188 0.00026 0.00214 2.52467 D1985 -3.08091 0.00003 -0.00059 -0.00058 -0.00114 -3.08206 D1986 0.28444 0.00004 -0.00072 0.00071 0.00002 0.28446 D1987 -0.00695 0.00001 0.00090 0.00061 0.00152 -0.00543 D1988 0.87082 0.00000 -0.00002 0.00060 0.00059 0.87141 D1989 2.03638 0.00003 0.00032 0.00011 0.00040 2.03678 D1990 2.71613 -0.00004 -0.00215 -0.00073 -0.00289 2.71324 D1991 -2.72007 0.00007 0.00199 0.00055 0.00253 -2.71754 D1992 -1.50153 0.00005 0.00011 -0.00123 -0.00105 -1.50259 D1993 -3.05656 0.00008 0.00160 0.00042 0.00192 -3.05464 D1994 1.83587 0.00006 0.00311 0.00302 0.00600 1.84188 D1995 -1.55818 0.00003 0.00412 -0.00128 0.00273 -1.55545 D1996 0.76820 -0.00001 0.00211 0.00027 0.00238 0.77058 D1997 -3.14035 -0.00002 -0.00132 0.00018 -0.00114 -3.14148 D1998 2.39271 0.00000 -0.00094 0.00017 -0.00076 2.39195 D1999 1.55436 0.00002 0.00259 -0.00029 0.00231 1.55666 D2000 1.56581 -0.00002 -0.00180 -0.00113 -0.00291 1.56290 D2001 0.00582 -0.00001 0.00153 0.00041 0.00194 0.00776 D2002 2.38046 -0.00002 -0.00190 0.00032 -0.00158 2.37888 D2003 1.63033 0.00000 -0.00151 0.00031 -0.00120 1.62912 D2004 0.79197 0.00002 0.00201 -0.00015 0.00186 0.79384 D2005 0.80343 -0.00002 -0.00237 -0.00100 -0.00335 0.80007 D2006 -2.37742 -0.00004 0.00175 -0.00057 0.00117 -2.37625 D2007 -0.00278 -0.00005 -0.00168 -0.00066 -0.00235 -0.00512 D2008 -0.75291 -0.00004 -0.00129 -0.00066 -0.00197 -0.75488 D2009 -1.59126 -0.00001 0.00223 -0.00112 0.00109 -1.59017 D2010 -1.57981 -0.00005 -0.00216 -0.00197 -0.00412 -1.58393 D2011 -1.61605 -0.00002 0.00195 -0.00064 0.00130 -1.61475 D2012 0.75858 -0.00003 -0.00147 -0.00073 -0.00221 0.75637 D2013 0.00845 -0.00001 -0.00109 -0.00074 -0.00184 0.00661 D2014 -0.82990 0.00001 0.00243 -0.00120 0.00123 -0.82867 D2015 -0.81845 -0.00003 -0.00195 -0.00205 -0.00399 -0.82244 D2016 -0.77710 -0.00002 0.00129 0.00075 0.00203 -0.77506 D2017 1.59754 -0.00003 -0.00213 0.00066 -0.00148 1.59606 D2018 0.84741 -0.00002 -0.00175 0.00066 -0.00111 0.84630 D2019 0.00906 0.00001 0.00177 0.00020 0.00196 0.01102 D2020 0.02051 -0.00003 -0.00261 -0.00065 -0.00326 0.01725 D2021 -0.77260 -0.00003 0.00352 -0.00006 0.00347 -0.76914 D2022 1.60203 -0.00004 0.00010 -0.00015 -0.00005 1.60198 D2023 0.85190 -0.00002 0.00048 -0.00016 0.00032 0.85223 D2024 0.01355 0.00000 0.00401 -0.00062 0.00339 0.01694 D2025 0.02500 -0.00004 -0.00038 -0.00147 -0.00182 0.02318 D2026 -0.80084 0.00001 -0.00038 0.00146 0.00109 -0.79975 D2027 0.20849 0.00000 -0.00256 -0.00014 -0.00271 0.20578 D2028 3.00690 0.00000 -0.00065 0.00078 0.00014 3.00703 D2029 -2.40240 0.00003 0.00226 0.00158 0.00385 -2.39854 D2030 -1.47964 -0.00001 0.00035 0.00221 0.00255 -1.47709 D2031 -1.49023 0.00003 0.00435 0.00290 0.00728 -1.48295 D2032 0.82915 -0.00003 -0.00688 -0.00279 -0.00970 0.81945 D2033 2.42519 -0.00002 -0.00403 -0.00042 -0.00444 2.42076 D2034 1.22781 -0.00001 -0.00528 -0.00097 -0.00625 1.22156 D2035 0.00440 0.00002 0.00080 0.00109 0.00189 0.00629 D2036 1.01373 0.00000 -0.00138 -0.00051 -0.00190 1.01182 D2037 -2.47105 0.00001 0.00053 0.00040 0.00094 -2.47011 D2038 -1.59716 0.00004 0.00344 0.00121 0.00466 -1.59250 D2039 -0.67440 0.00000 0.00153 0.00184 0.00336 -0.67105 D2040 -0.68499 0.00004 0.00553 0.00253 0.00808 -0.67690 D2041 1.63439 -0.00003 -0.00570 -0.00316 -0.00890 1.62549 D2042 -3.05275 -0.00001 -0.00285 -0.00079 -0.00363 -3.05639 D2043 2.03305 0.00000 -0.00410 -0.00134 -0.00545 2.02761 D2044 2.57728 -0.00001 0.00081 0.00038 0.00118 2.57846 D2045 -2.69658 -0.00003 -0.00138 -0.00122 -0.00261 -2.69920 D2046 0.10183 -0.00002 0.00053 -0.00030 0.00023 0.10206 D2047 0.97572 0.00001 0.00345 0.00050 0.00394 0.97967 D2048 1.89848 -0.00003 0.00153 0.00113 0.00264 1.90112 D2049 1.88789 0.00001 0.00553 0.00182 0.00737 1.89526 D2050 -2.07592 -0.00006 -0.00570 -0.00387 -0.00961 -2.08553 D2051 -0.47988 -0.00004 -0.00285 -0.00150 -0.00434 -0.48422 D2052 -1.67725 -0.00003 -0.00410 -0.00205 -0.00616 -1.68341 D2053 1.75362 0.00001 0.00066 0.00120 0.00185 1.75547 D2054 2.76294 0.00000 -0.00152 -0.00041 -0.00194 2.76100 D2055 -0.72184 0.00000 0.00039 0.00051 0.00090 -0.72093 D2056 0.15206 0.00003 0.00330 0.00131 0.00462 0.15668 D2057 1.07481 -0.00001 0.00139 0.00195 0.00332 1.07813 D2058 1.06423 0.00003 0.00539 0.00263 0.00805 1.07227 D2059 -2.89958 -0.00003 -0.00584 -0.00306 -0.00894 -2.90852 D2060 -1.30354 -0.00002 -0.00299 -0.00068 -0.00367 -1.30721 D2061 -2.50092 -0.00001 -0.00424 -0.00124 -0.00549 -2.50640 D2062 0.84016 0.00003 0.00033 0.00007 0.00042 0.84059 D2063 1.84949 0.00002 -0.00185 -0.00153 -0.00337 1.84612 D2064 -1.63529 0.00002 0.00005 -0.00062 -0.00053 -1.63581 D2065 -0.76139 0.00005 0.00297 0.00019 0.00319 -0.75820 D2066 0.16136 0.00001 0.00106 0.00082 0.00189 0.16325 D2067 0.15078 0.00005 0.00505 0.00151 0.00662 0.15739 D2068 2.47015 -0.00001 -0.00617 -0.00419 -0.01037 2.45979 D2069 -2.21699 0.00000 -0.00333 -0.00181 -0.00510 -2.22209 D2070 2.86882 0.00001 -0.00458 -0.00236 -0.00691 2.86190 D2071 -0.79760 -0.00002 -0.00455 -0.00094 -0.00548 -0.80308 D2072 -2.57737 0.00000 -0.00008 0.00083 0.00076 -2.57661 D2073 2.90212 0.00000 -0.00004 0.00134 0.00130 2.90343 D2074 -1.62208 0.00003 -0.00352 -0.00019 -0.00373 -1.62581 D2075 0.00131 -0.00001 -0.00363 -0.00136 -0.00496 -0.00366 D2076 -1.77846 0.00001 0.00084 0.00041 0.00127 -1.77719 D2077 -2.58215 0.00001 0.00088 0.00092 0.00181 -2.58034 D2078 -0.82317 0.00004 -0.00259 -0.00061 -0.00322 -0.82639 D2079 2.57471 -0.00004 -0.00346 -0.00201 -0.00546 2.56925 D2080 0.79494 -0.00002 0.00101 -0.00024 0.00078 0.79571 D2081 -0.00875 -0.00002 0.00105 0.00027 0.00132 -0.00743 D2082 1.75023 0.00001 -0.00243 -0.00126 -0.00372 1.74652 D2083 1.77018 -0.00002 -0.00327 -0.00110 -0.00435 1.76583 D2084 -0.00959 0.00000 0.00120 0.00067 0.00189 -0.00771 D2085 -0.81328 0.00000 0.00124 0.00118 0.00243 -0.81085 D2086 0.94571 0.00003 -0.00224 -0.00035 -0.00261 0.94310 D2087 0.81977 -0.00001 -0.00459 -0.00261 -0.00716 0.81261 D2088 -0.96000 0.00001 -0.00012 -0.00084 -0.00092 -0.96092 D2089 -1.76368 0.00001 -0.00008 -0.00033 -0.00038 -1.76406 D2090 -0.00470 0.00004 -0.00355 -0.00186 -0.00541 -0.01011 D2091 -0.51926 -0.00001 -0.00248 0.00040 -0.00210 -0.52137 D2092 -1.67325 0.00001 -0.00150 0.00047 -0.00102 -1.67427 D2093 -2.72179 -0.00005 -0.00359 -0.00064 -0.00421 -2.72601 D2094 -1.48928 -0.00002 -0.00648 0.00216 -0.00435 -1.49363 D2095 2.90817 0.00001 -0.00068 0.00040 -0.00030 2.90788 D2096 -0.00337 -0.00001 -0.00309 -0.00025 -0.00335 -0.00672 D2097 -1.15735 0.00001 -0.00211 -0.00017 -0.00227 -1.15962 D2098 -2.20590 -0.00005 -0.00420 -0.00128 -0.00546 -2.21135 D2099 -0.97338 -0.00002 -0.00709 0.00152 -0.00560 -0.97898 D2100 -2.85912 0.00001 -0.00129 -0.00025 -0.00154 -2.86066 D2101 2.85607 0.00000 -0.00124 0.00009 -0.00115 2.85492 D2102 1.70208 0.00002 -0.00025 0.00017 -0.00007 1.70202 D2103 0.65354 -0.00003 -0.00234 -0.00094 -0.00326 0.65028 D2104 1.88606 -0.00001 -0.00523 0.00186 -0.00340 1.88266 D2105 0.00032 0.00002 0.00056 0.00009 0.00066 0.00098 D2106 2.20468 0.00000 -0.00212 0.00041 -0.00171 2.20297 D2107 1.05070 0.00002 -0.00113 0.00049 -0.00063 1.05007 D2108 0.00216 -0.00004 -0.00322 -0.00062 -0.00382 -0.00166 D2109 1.23467 -0.00001 -0.00611 0.00218 -0.00396 1.23071 D2110 -0.65106 0.00001 -0.00032 0.00041 0.00010 -0.65097 D2111 0.94504 0.00003 -0.00707 -0.00309 -0.01019 0.93484 D2112 -0.20895 0.00005 -0.00608 -0.00301 -0.00911 -0.21806 D2113 -1.25749 -0.00001 -0.00817 -0.00412 -0.01230 -1.26979 D2114 -0.02498 0.00002 -0.01106 -0.00132 -0.01244 -0.03742 D2115 -1.91071 0.00005 -0.00526 -0.00309 -0.00838 -1.91910 D2116 1.14433 0.00001 -0.00283 0.00027 -0.00257 1.14176 D2117 -0.00965 0.00003 -0.00184 0.00035 -0.00149 -0.01114 D2118 -1.05819 -0.00003 -0.00393 -0.00077 -0.00468 -1.06288 D2119 0.17432 0.00000 -0.00682 0.00204 -0.00482 0.16950 D2120 -1.71142 0.00002 -0.00102 0.00027 -0.00077 -1.71218 D2121 1.56330 -0.00003 -0.00035 0.00059 0.00022 1.56352 D2122 -0.27900 -0.00009 -0.00291 -0.00114 -0.00407 -0.28307 D2123 -1.07950 -0.00004 -0.00319 -0.00074 -0.00391 -1.08341 D2124 -1.93379 0.00002 -0.00274 -0.00022 -0.00295 -1.93673 D2125 -1.73741 -0.00003 -0.00096 -0.00031 -0.00128 -1.73869 D2126 -1.13642 -0.00005 -0.00372 -0.00397 -0.00751 -1.14393 D2127 0.06405 -0.00005 -0.00319 -0.00127 -0.00447 0.05958 D2128 1.08790 -0.00004 -0.00810 -0.00246 -0.01061 1.07729 D2129 0.60793 -0.00004 -0.00194 -0.00111 -0.00311 0.60482 D2130 -0.19256 0.00001 -0.00222 -0.00071 -0.00295 -0.19551 D2131 -1.04685 0.00008 -0.00178 -0.00019 -0.00199 -1.04884 D2132 -0.85047 0.00002 0.00000 -0.00028 -0.00032 -0.85079 D2133 -0.24948 0.00000 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0.48053 D2817 2.52409 0.00004 -0.00006 -0.00114 -0.00126 2.52283 D2818 2.03391 -0.00001 -0.00174 -0.00073 -0.00252 2.03139 D2819 1.08958 0.00003 0.00145 0.00051 0.00197 1.09154 D2820 2.16470 0.00001 0.00192 0.00000 0.00193 2.16663 D2821 1.15026 0.00002 0.00447 0.00106 0.00555 1.15580 D2822 -3.08605 0.00008 0.00175 -0.00079 0.00097 -3.08508 D2823 2.70696 0.00003 0.00008 -0.00038 -0.00029 2.70666 D2824 -0.17379 -0.00007 -0.00585 -0.00218 -0.00801 -0.18180 D2825 0.78803 -0.00004 -0.00707 -0.00295 -0.01010 0.77792 D2826 -1.03263 0.00000 -0.00488 -0.00154 -0.00639 -1.03902 D2827 -0.07080 0.00003 -0.00610 -0.00231 -0.00849 -0.07929 D2828 -0.83607 -0.00006 -0.00367 -0.00190 -0.00555 -0.84162 D2829 0.12576 -0.00003 -0.00489 -0.00266 -0.00765 0.11811 D2830 1.95833 0.00005 0.00010 -0.00067 -0.00040 1.95792 D2831 2.92015 0.00008 -0.00112 -0.00143 -0.00250 2.91765 D2832 0.94991 -0.00009 -0.00456 -0.00172 -0.00636 0.94355 D2833 1.91173 -0.00005 -0.00578 -0.00248 -0.00845 1.90328 D2834 -0.18176 0.00002 0.00010 -0.00033 -0.00026 -0.18202 D2835 -1.46201 0.00000 -0.00213 -0.00131 -0.00338 -1.46539 D2836 0.14823 0.00003 0.00165 0.00051 0.00216 0.15039 D2837 0.46946 0.00004 -0.00037 -0.00061 -0.00099 0.46848 D2838 -1.78142 0.00001 -0.00217 -0.00041 -0.00250 -1.78392 D2839 0.89864 0.00004 -0.00007 -0.00009 -0.00016 0.89848 D2840 0.47267 0.00003 0.00355 0.00067 0.00418 0.47684 D2841 -0.80759 0.00002 0.00131 -0.00030 0.00106 -0.80653 D2842 0.80266 0.00004 0.00509 0.00151 0.00659 0.80925 D2843 1.12389 0.00005 0.00308 0.00039 0.00345 1.12734 D2844 -1.12699 0.00002 0.00127 0.00059 0.00194 -1.12505 D2845 1.55307 0.00006 0.00337 0.00091 0.00427 1.55734 D2846 0.00585 -0.00001 -0.00086 -0.00072 -0.00157 0.00428 D2847 2.84992 0.00004 0.00069 0.00006 0.00077 2.85069 D2848 2.20181 -0.00002 -0.00046 0.00016 -0.00028 2.20153 D2849 0.98149 0.00001 0.00272 -0.00231 0.00034 0.98183 D2850 1.15739 0.00000 -0.00078 -0.00038 -0.00114 1.15624 D2851 -1.15206 -0.00002 0.00240 0.00003 0.00242 -1.14964 D2852 1.69200 0.00003 0.00395 0.00080 0.00477 1.69677 D2853 1.04389 -0.00003 0.00280 0.00091 0.00372 1.04761 D2854 -0.17642 -0.00001 0.00598 -0.00156 0.00434 -0.17208 D2855 -0.00053 -0.00001 0.00248 0.00037 0.00285 0.00232 D2856 -2.20168 -0.00002 0.00061 -0.00027 0.00035 -2.20133 D2857 0.64239 0.00002 0.00216 0.00050 0.00269 0.64508 D2858 -0.00572 -0.00003 0.00101 0.00061 0.00164 -0.00408 D2859 -1.22604 -0.00001 0.00419 -0.00186 0.00226 -1.22377 D2860 -1.05014 -0.00002 0.00068 0.00007 0.00077 -1.04937 D2861 -2.85021 0.00000 -0.00071 -0.00006 -0.00077 -2.85098 D2862 -0.00614 0.00004 0.00084 0.00072 0.00157 -0.00457 D2863 -0.65425 -0.00001 -0.00031 0.00083 0.00052 -0.65373 D2864 -1.87457 0.00001 0.00287 -0.00165 0.00114 -1.87343 D2865 -1.69867 0.00000 -0.00063 0.00029 -0.00035 -1.69902 D2866 -0.94829 0.00004 -0.00524 -0.00297 -0.00818 -0.95647 D2867 1.89578 0.00008 -0.00369 -0.00219 -0.00583 1.88995 D2868 1.24767 0.00003 -0.00484 -0.00208 -0.00688 1.24079 D2869 0.02736 0.00005 -0.00166 -0.00456 -0.00626 0.02109 D2870 0.20325 0.00004 -0.00517 -0.00262 -0.00775 0.19550 D2871 1.78692 -0.00004 -0.00259 -0.00089 -0.00354 1.78338 D2872 0.18865 0.00004 -0.00291 -0.00150 -0.00444 0.18421 D2873 -0.47312 -0.00001 -0.00537 -0.00288 -0.00823 -0.48135 D2874 1.47592 0.00002 0.00020 -0.00041 -0.00024 1.47568 D2875 0.81416 -0.00004 -0.00227 -0.00180 -0.00403 0.81013 D2876 -0.15075 0.00002 -0.00141 -0.00085 -0.00226 -0.15301 D2877 -0.81251 -0.00004 -0.00388 -0.00223 -0.00605 -0.81856 D2878 -0.46544 0.00003 0.00001 -0.00014 -0.00012 -0.46556 D2879 -1.12720 -0.00002 -0.00245 -0.00152 -0.00391 -1.13112 D2880 -0.89175 0.00003 -0.00067 -0.00087 -0.00159 -0.89335 D2881 -1.55352 -0.00002 -0.00314 -0.00226 -0.00538 -1.55890 D2882 1.79042 0.00007 0.00046 -0.00119 -0.00075 1.78967 D2883 1.12865 0.00002 -0.00201 -0.00257 -0.00454 1.12411 D2884 -1.50564 0.00005 0.00129 -0.00139 -0.00009 -1.50572 D2885 0.00086 0.00000 -0.00138 -0.00080 -0.00219 -0.00133 D2886 0.78724 -0.00002 -0.00117 -0.00056 -0.00174 0.78550 D2887 1.62390 0.00000 -0.00093 0.00023 -0.00072 1.62318 D2888 0.78710 -0.00001 0.00020 -0.00122 -0.00103 0.78607 D2889 2.38110 0.00007 -0.00131 0.00011 -0.00122 2.37988 D2890 -0.78670 0.00001 -0.00172 -0.00036 -0.00207 -0.78877 D2891 -0.00032 0.00000 -0.00150 -0.00012 -0.00162 -0.00194 D2892 0.83635 0.00001 -0.00127 0.00068 -0.00060 0.83575 D2893 -0.00045 0.00001 -0.00013 -0.00077 -0.00091 -0.00137 D2894 1.59355 0.00009 -0.00164 0.00056 -0.00110 1.59245 D2895 -1.62450 -0.00001 0.00016 -0.00051 -0.00035 -1.62484 D2896 -0.83812 -0.00002 0.00038 -0.00027 0.00010 -0.83801 D2897 -0.00145 -0.00001 0.00061 0.00052 0.00112 -0.00033 D2898 -0.83825 -0.00001 0.00175 -0.00093 0.00081 -0.83744 D2899 0.75575 0.00006 0.00024 0.00040 0.00063 0.75637 D2900 -0.78988 0.00001 0.00067 0.00003 0.00070 -0.78918 D2901 -0.00350 0.00000 0.00088 0.00027 0.00115 -0.00235 D2902 0.83316 0.00001 0.00112 0.00107 0.00217 0.83533 D2903 -0.00364 0.00000 0.00226 -0.00038 0.00186 -0.00178 D2904 1.59036 0.00008 0.00074 0.00094 0.00167 1.59203 D2905 -2.37750 0.00001 -0.00089 -0.00057 -0.00147 -2.37897 D2906 -1.59112 0.00000 -0.00067 -0.00033 -0.00102 -1.59214 D2907 -0.75446 0.00001 -0.00044 0.00047 0.00000 -0.75445 D2908 -1.59126 0.00000 0.00070 -0.00098 -0.00031 -1.59157 D2909 0.00274 0.00008 -0.00081 0.00034 -0.00049 0.00225 D2910 -0.20797 0.00009 0.00604 0.00188 0.00793 -0.20003 D2911 -1.48256 0.00007 0.00293 0.00110 0.00404 -1.47852 D2912 0.89024 0.00008 0.00471 0.00191 0.00660 0.89684 D2913 0.45051 0.00003 0.00472 0.00074 0.00541 0.45592 D2914 0.13870 0.00006 0.00459 0.00175 0.00631 0.14501 D2915 -1.79686 0.00008 0.00349 0.00179 0.00527 -1.79159 D2916 0.45290 0.00005 0.00871 0.00299 0.01165 0.46454 D2917 -0.82169 0.00004 0.00560 0.00221 0.00775 -0.81395 D2918 1.55111 0.00004 0.00738 0.00302 0.01031 1.56142 D2919 1.11137 0.00000 0.00739 0.00186 0.00912 1.12049 D2920 0.79956 0.00002 0.00726 0.00286 0.01003 0.80959 D2921 -1.13600 0.00004 0.00616 0.00291 0.00898 -1.12702 D2922 1.56818 -0.00007 0.00214 0.00078 0.00292 1.57109 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000050 0.000300 YES Maximum Displacement 0.035867 0.001800 NO RMS Displacement 0.001946 0.001200 NO Predicted change in Energy=-1.593239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.158293 -3.521854 2.286182 2 34 0 1.444411 -4.225527 2.265434 3 48 0 1.455483 -2.567248 4.526710 4 48 0 1.252999 -2.631443 0.035212 5 34 0 4.274354 -2.735934 4.853824 6 34 0 5.440678 -2.723685 0.055379 7 48 0 4.126928 -0.128466 4.203384 8 48 0 4.846692 0.042768 0.023565 9 34 0 1.393880 0.231468 4.785141 10 34 0 2.031092 0.040179 0.005320 11 48 0 1.221026 1.393313 2.310812 12 34 0 5.401690 1.438162 2.421178 13 48 0 4.106354 3.764002 1.968692 14 34 0 5.419910 1.401838 -2.400087 15 34 0 1.372562 4.116484 2.537447 16 48 0 1.248582 1.344021 -2.332622 17 48 0 1.440909 5.229070 -0.034341 18 34 0 1.404125 4.075233 -2.599714 19 34 0 4.275234 5.565302 -0.028214 20 48 0 4.132341 3.735425 -1.992827 21 48 0 4.170204 -0.198505 -4.167620 22 34 0 1.438266 0.135394 -4.787025 23 48 0 1.508750 -2.663270 -4.477876 24 34 0 4.336803 -2.816964 -4.762303 25 48 0 4.179018 -3.560278 -2.178406 26 34 0 1.449205 -4.259408 -2.169247 27 48 0 -1.546506 -3.932416 2.503578 28 34 0 -4.348485 -4.323010 2.364553 29 48 0 -4.234119 -2.403895 4.179392 30 48 0 -4.516256 -2.884877 0.006684 31 34 0 -1.346965 -2.861172 5.031652 32 34 0 -1.533810 -2.612097 0.022233 33 48 0 -1.550372 -0.141692 4.663553 34 48 0 -2.158899 0.013981 -0.006598 35 34 0 -4.376785 0.140476 4.891905 36 34 0 -4.994695 -0.027925 -0.025706 37 48 0 -4.574387 1.420237 2.445392 38 34 0 -1.568873 1.342576 2.262018 39 48 0 -1.607765 4.141708 2.125182 40 34 0 -1.542339 1.285645 -2.292999 41 34 0 -4.421677 4.187100 2.490683 42 48 0 -4.539580 1.372161 -2.521669 43 48 0 -4.277893 4.807461 -0.079441 44 34 0 -4.370945 4.138660 -2.638576 45 34 0 -1.396103 5.800330 -0.058607 46 48 0 -1.566728 4.102788 -2.223975 47 48 0 -1.504339 -0.241113 -4.666507 48 34 0 -4.320874 0.028962 -4.935770 49 48 0 -4.174685 -2.497179 -4.169060 50 34 0 -1.291795 -2.972795 -4.982508 51 48 0 -1.499988 -3.990459 -2.424893 52 34 0 -4.304479 -4.375275 -2.309543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055496 0.0049893 0.0049772 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.6381492860 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65905. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94693015 A.U. after 13 cycles Convg = 0.7232D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65905. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000090974 -0.000228861 -0.000005645 2 34 -0.000148560 0.000286195 0.001307609 3 48 -0.000022912 -0.000284143 -0.000115637 4 48 0.000218923 -0.000064913 -0.000212981 5 34 0.000647410 0.000668739 -0.000604888 6 34 -0.000506528 0.000263618 -0.000185202 7 48 0.000511207 -0.000479740 -0.000062081 8 48 -0.000101099 0.000283277 -0.001282337 9 34 0.000551466 -0.000314658 -0.000282013 10 34 0.000349842 0.000025016 -0.000157140 11 48 -0.001520169 -0.000338910 0.000243965 12 34 -0.000146197 0.000253596 -0.000078833 13 48 -0.000522690 0.000439158 -0.000052444 14 34 0.000312895 -0.000615148 -0.000323444 15 34 0.000373831 0.000473110 -0.000399537 16 48 0.000442159 -0.000527185 0.000303790 17 48 -0.000441840 0.000315228 0.000386476 18 34 0.000175427 -0.000407933 0.000202400 19 34 0.000336729 -0.000177703 0.000404233 20 48 0.000360599 -0.000208998 0.000240733 21 48 -0.000520544 0.000318472 0.000352221 22 34 -0.000264292 0.000084584 -0.000566733 23 48 0.000188818 0.000263320 0.000107178 24 34 0.000559780 -0.000195393 0.000065351 25 48 -0.000014512 0.000031423 0.000125131 26 34 -0.000131968 0.000051820 -0.000765609 27 48 -0.000467345 0.000196815 -0.000891342 28 34 0.000008877 -0.000172657 0.000165596 29 48 0.000500955 0.000331533 0.000228411 30 48 -0.000052324 -0.000229775 0.000158197 31 34 0.000012209 -0.000652152 0.000450112 32 34 0.000763080 -0.000154840 -0.000244984 33 48 -0.000260618 0.001066017 0.000734649 34 48 0.000004003 -0.000573843 0.001941371 35 34 -0.000294332 -0.000220019 -0.000293860 36 34 -0.000046589 -0.000076560 -0.000454214 37 48 0.000795165 0.000315497 -0.000475062 38 34 -0.000101938 -0.000523780 0.000065959 39 48 0.000242920 -0.000136580 -0.000093060 40 34 -0.000191100 0.000796714 -0.000212448 41 34 -0.000260771 0.000055039 0.000168728 42 48 -0.000380189 0.000836748 -0.000600580 43 48 0.000016642 -0.000269797 0.000087292 44 34 0.000035023 -0.000315402 0.000370537 45 34 -0.000262798 -0.000126403 -0.000586813 46 48 -0.000388420 -0.000348233 -0.000328782 47 48 0.000519539 0.000013192 0.000267976 48 34 0.000394653 0.000137591 0.000026303 49 48 -0.000067644 -0.000081567 0.000217099 50 34 -0.000239427 0.000006173 0.000489380 51 48 -0.000396033 0.000197992 -0.000245596 52 34 -0.000480337 0.000014326 0.000410562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941371 RMS 0.000435843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000371266 RMS 0.000038504 Search for a local minimum. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 53 54 55 DE= -2.75D-04 DEPred=-1.59D-04 R= 1.73D+00 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D+00 9.3222D-01 Trust test= 1.73D+00 RLast= 3.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00132 0.00375 0.00467 0.00743 0.00842 Eigenvalues --- 0.00898 0.01104 0.01237 0.01264 0.01354 Eigenvalues --- 0.01422 0.01460 0.01547 0.01585 0.01654 Eigenvalues --- 0.01732 0.01780 0.01853 0.01927 0.02004 Eigenvalues --- 0.02031 0.02117 0.02171 0.02217 0.02250 Eigenvalues --- 0.02280 0.02382 0.02391 0.02416 0.02526 Eigenvalues --- 0.02561 0.02622 0.02654 0.02720 0.02769 Eigenvalues --- 0.02820 0.02922 0.02951 0.03110 0.03180 Eigenvalues --- 0.03352 0.03405 0.03430 0.03508 0.03524 Eigenvalues --- 0.03587 0.03649 0.03719 0.03778 0.03840 Eigenvalues --- 0.03856 0.03871 0.03926 0.04032 0.04251 Eigenvalues --- 0.04358 0.04510 0.04561 0.04676 0.04743 Eigenvalues --- 0.04856 0.04952 0.05028 0.05081 0.05228 Eigenvalues --- 0.05333 0.05527 0.05684 0.05885 0.05930 Eigenvalues --- 0.06221 0.06256 0.06336 0.06643 0.06741 Eigenvalues --- 0.07038 0.07554 0.07720 0.08673 0.09735 Eigenvalues --- 0.11163 0.11501 0.12113 0.12720 0.12872 Eigenvalues --- 0.13511 0.13726 0.13974 0.14346 0.14459 Eigenvalues --- 0.14954 0.15162 0.15370 0.15896 0.16003 Eigenvalues --- 0.16457 0.16680 0.17021 0.17099 0.17390 Eigenvalues --- 0.18100 0.18262 0.18456 0.18753 0.19147 Eigenvalues --- 0.19609 0.19865 0.19956 0.20447 0.20527 Eigenvalues --- 0.20919 0.21177 0.21798 0.21854 0.22030 Eigenvalues --- 0.22180 0.22275 0.22850 0.23067 0.23411 Eigenvalues --- 0.23900 0.24163 0.24404 0.24542 0.24768 Eigenvalues --- 0.24986 0.25309 0.25561 0.26054 0.26467 Eigenvalues --- 0.26564 0.26854 0.27164 0.27458 0.28066 Eigenvalues --- 0.28518 0.28780 0.28915 0.29034 0.29422 Eigenvalues --- 0.29619 0.29941 0.30189 0.30868 0.31269 Eigenvalues --- 0.31571 0.31951 0.34000 0.34647 0.48567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.09852651D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78612 -1.36008 0.69715 -0.06172 -0.06147 Iteration 1 RMS(Cart)= 0.00120621 RMS(Int)= 0.00002471 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00002387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.29823 0.00037 -0.00098 0.00177 0.00085 5.29907 R2 6.87518 0.00013 0.00831 -0.00170 0.00662 6.88181 R3 7.14617 0.00011 0.00569 -0.00142 0.00434 7.15051 R4 5.07908 0.00034 0.00429 0.00103 0.00528 5.08437 R5 5.09107 0.00023 0.00372 -0.00003 0.00369 5.09477 R6 7.36550 0.00009 0.01323 -0.00014 0.01312 7.37862 R7 8.08394 0.00000 0.00269 -0.00143 0.00127 8.08520 R8 8.43725 0.00002 -0.00418 -0.00143 -0.00563 8.43163 R9 5.29912 0.00007 0.00354 0.00023 0.00377 5.30288 R10 5.19301 -0.00015 0.00180 -0.00149 0.00033 5.19334 R11 5.69689 -0.00015 0.01221 -0.00516 0.00706 5.70395 R12 8.49719 0.00006 0.00566 0.00138 0.00701 8.50420 R13 6.86281 0.00022 0.00807 0.00283 0.01091 6.87372 R14 5.31258 0.00001 0.00016 0.00070 0.00084 5.31343 R15 8.58760 0.00003 0.00386 -0.00144 0.00241 8.59001 R16 7.31123 0.00012 0.00520 -0.00005 0.00513 7.31636 R17 5.40973 0.00023 -0.00252 0.00070 -0.00181 5.40791 R18 7.30354 0.00015 0.00165 0.00128 0.00293 7.30648 R19 8.46508 0.00019 0.00914 0.00463 0.01374 8.47882 R20 5.25870 0.00004 0.00045 -0.00020 0.00025 5.25895 R21 8.73741 -0.00009 -0.00692 -0.00450 -0.01146 8.72595 R22 8.74414 -0.00003 -0.00747 -0.00568 -0.01321 8.73093 R23 8.54240 0.00005 0.00378 -0.00019 0.00354 8.54594 R24 7.15216 0.00003 -0.00130 0.00077 -0.00058 7.15159 R25 5.19190 0.00010 0.00071 -0.00125 -0.00056 5.19134 R26 7.46922 0.00002 0.00144 -0.00093 0.00050 7.46972 R27 5.26649 0.00008 -0.00070 -0.00025 -0.00099 5.26550 R28 8.15895 0.00009 0.00607 0.00300 0.00910 8.16805 R29 7.43457 0.00021 -0.00189 0.00193 0.00002 7.43459 R30 5.08603 -0.00037 -0.00070 -0.00228 -0.00303 5.08300 R31 5.34732 0.00002 -0.00079 -0.00174 -0.00253 5.34480 R32 5.09927 -0.00004 -0.00054 -0.00112 -0.00165 5.09762 R33 8.02150 0.00015 0.00888 -0.00007 0.00880 8.03029 R34 5.32405 0.00010 -0.00049 -0.00078 -0.00123 5.32282 R35 7.15653 0.00021 0.00214 0.00060 0.00273 7.15925 R36 5.09021 0.00017 0.00304 -0.00086 0.00213 5.09234 R37 8.48181 0.00008 -0.00365 -0.00137 -0.00507 8.47675 R38 5.32083 0.00010 -0.00179 0.00042 -0.00131 5.31951 R39 8.49346 0.00011 0.00679 0.00306 0.00987 8.50333 R40 5.34619 -0.00003 -0.00046 -0.00139 -0.00186 5.34432 R41 8.05724 -0.00001 -0.00121 -0.00255 -0.00377 8.05347 R42 5.36154 -0.00032 -0.00128 -0.00198 -0.00326 5.35828 R43 8.49143 0.00015 0.00695 0.00408 0.01104 8.50247 R44 8.06447 -0.00008 -0.00384 -0.00310 -0.00695 8.05752 R45 8.03564 0.00003 0.00531 -0.00004 0.00523 8.04088 R46 8.07875 -0.00001 0.00155 -0.00283 -0.00130 8.07745 R47 5.17594 0.00031 0.00270 -0.00038 0.00230 5.17824 R48 5.27855 -0.00012 -0.00136 -0.00172 -0.00304 5.27551 R49 5.27037 0.00006 -0.00020 -0.00101 -0.00116 5.26921 R50 7.08643 0.00006 0.00136 0.00230 0.00365 7.09008 R51 5.17177 0.00031 0.00806 0.00177 0.00978 5.18155 R52 8.77547 -0.00008 -0.01016 -0.00540 -0.01562 8.75984 R53 8.50610 0.00002 0.00757 0.00356 0.01117 8.51727 R54 7.45718 0.00006 -0.00165 0.00034 -0.00131 7.45587 R55 8.17115 0.00009 0.00136 0.00275 0.00412 8.17527 R56 5.27382 0.00011 -0.00196 0.00022 -0.00174 5.27208 R57 7.46147 0.00002 -0.01434 -0.00285 -0.01716 7.44431 R58 5.10302 0.00004 -0.00083 -0.00105 -0.00187 5.10115 R59 5.31861 -0.00007 -0.00169 0.00032 -0.00137 5.31724 R60 6.88212 -0.00002 -0.00138 0.00118 -0.00012 6.88200 R61 5.09205 -0.00024 0.00274 -0.00193 0.00075 5.09279 R62 7.48654 -0.00022 -0.00702 -0.00846 -0.01561 7.47093 R63 5.09502 0.00016 0.00107 -0.00056 0.00053 5.09555 R64 5.08720 0.00017 0.00023 -0.00022 -0.00003 5.08717 R65 5.29684 -0.00008 0.00044 0.00021 0.00072 5.29755 R66 8.53786 -0.00009 0.00814 0.00292 0.01111 8.54897 R67 5.19419 -0.00019 0.00419 -0.00079 0.00337 5.19756 R68 7.10857 -0.00007 -0.00085 0.00048 -0.00034 7.10823 R69 7.14169 0.00000 0.00027 0.00274 0.00302 7.14471 R70 5.18242 0.00016 0.00018 -0.00101 -0.00086 5.18156 R71 8.60359 -0.00005 0.00035 -0.00288 -0.00254 8.60104 R72 8.19155 0.00007 -0.00091 0.00154 0.00066 8.19221 R73 5.27576 0.00000 -0.00579 -0.00069 -0.00648 5.26928 R74 7.45151 -0.00010 -0.00981 -0.00087 -0.01066 7.44085 R75 7.44903 0.00008 -0.00757 0.00081 -0.00675 7.44228 R76 5.31609 -0.00017 -0.00021 -0.00040 -0.00053 5.31556 R77 6.89438 -0.00014 0.00021 0.00005 0.00037 6.89476 R78 7.35303 0.00000 -0.01031 -0.00350 -0.01372 7.33930 R79 5.46897 -0.00023 -0.00761 -0.00356 -0.01119 5.45778 R80 7.34540 -0.00006 -0.00339 -0.00227 -0.00556 7.33983 R81 5.32049 -0.00001 -0.00065 -0.00046 -0.00109 5.31940 R82 5.08072 0.00008 0.00148 -0.00071 0.00072 5.08144 R83 8.49473 -0.00002 -0.00465 -0.00197 -0.00664 8.48808 R84 5.33112 -0.00010 -0.00061 0.00001 -0.00057 5.33055 R85 6.87992 0.00003 -0.00043 0.00473 0.00431 6.88423 R86 5.08394 -0.00017 0.00429 -0.00053 0.00380 5.08774 R87 7.38169 -0.00005 0.00860 -0.00239 0.00618 7.38787 R88 5.32254 -0.00008 0.00415 -0.00020 0.00395 5.32650 R89 6.87157 0.00012 0.00482 0.00607 0.01087 6.88244 R90 5.30504 -0.00001 0.00350 0.00033 0.00382 5.30886 R91 7.31427 0.00005 -0.00256 -0.00136 -0.00396 7.31032 R92 5.40921 0.00021 -0.00218 -0.00093 -0.00312 5.40609 R93 7.32587 0.00004 0.00192 -0.00227 -0.00036 7.32551 R94 5.08962 -0.00025 0.00101 -0.00102 -0.00003 5.08959 R95 5.32512 -0.00010 -0.00295 -0.00053 -0.00352 5.32160 R96 5.35262 0.00016 0.00219 -0.00007 0.00213 5.35476 R97 6.64582 0.00012 0.00494 0.00120 0.00611 6.65193 R98 7.59454 0.00009 0.00336 0.00199 0.00540 7.59995 R99 5.20226 0.00009 0.00086 0.00210 0.00297 5.20522 R100 5.31160 -0.00003 0.00062 -0.00009 0.00045 5.31205 R101 8.24473 0.00001 -0.00065 0.00042 -0.00027 8.24446 R102 8.91383 -0.00003 -0.00188 -0.00107 -0.00294 8.91089 R103 9.31452 0.00008 -0.00265 0.00114 -0.00152 9.31300 R104 4.99607 0.00007 -0.00059 0.00005 -0.00056 4.99552 R105 5.22875 0.00006 0.00238 -0.00053 0.00188 5.23063 R106 7.95537 0.00005 0.00030 -0.00011 0.00020 7.95557 R107 5.75393 0.00003 0.01316 0.00206 0.01523 5.76917 R108 6.69573 -0.00003 0.00233 -0.00051 0.00181 6.69754 R109 5.00041 -0.00017 0.00285 -0.00075 0.00209 5.00250 R110 7.96078 -0.00002 0.00056 0.00093 0.00151 7.96229 R111 5.65961 0.00012 0.00795 0.00169 0.00972 5.66933 R112 7.06077 0.00002 -0.00410 -0.00384 -0.00796 7.05281 R113 5.47438 -0.00005 0.00072 0.00029 0.00101 5.47539 R114 9.35074 0.00007 0.00626 0.00404 0.01028 9.36102 R115 9.35662 0.00008 0.00400 0.00377 0.00773 9.36436 R116 7.95119 0.00005 -0.00444 -0.00069 -0.00518 7.94601 R117 7.61368 0.00008 0.00453 -0.00034 0.00420 7.61788 R118 5.22024 0.00025 0.00196 -0.00056 0.00140 5.22164 R119 5.20016 0.00022 0.00593 0.00399 0.00994 5.21010 R120 5.10151 -0.00005 -0.00452 0.00061 -0.00387 5.09764 R121 5.30789 0.00014 0.00158 -0.00095 0.00076 5.30865 R122 8.90477 -0.00008 0.00207 0.00016 0.00220 8.90697 R123 5.38501 -0.00018 -0.00275 -0.00231 -0.00507 5.37995 R124 7.67716 -0.00014 0.00050 -0.00244 -0.00194 7.67522 R125 5.33518 -0.00017 -0.00128 -0.00153 -0.00280 5.33238 R126 9.40965 -0.00010 -0.00528 -0.00223 -0.00750 9.40215 R127 5.35958 -0.00020 -0.00736 -0.00293 -0.01028 5.34931 R128 7.02622 -0.00003 -0.00634 -0.00170 -0.00805 7.01817 R129 5.09172 -0.00005 -0.00440 -0.00105 -0.00543 5.08629 R130 8.84068 -0.00003 0.00329 0.00299 0.00633 8.84701 R131 5.07943 0.00023 -0.00307 0.00021 -0.00285 5.07658 R132 7.02965 0.00003 -0.00537 -0.00102 -0.00636 7.02329 R133 8.86073 -0.00005 0.00230 0.00264 0.00497 8.86571 R134 8.90546 -0.00003 0.00182 0.00018 0.00202 8.90747 R135 8.92740 0.00004 -0.00107 -0.00179 -0.00284 8.92456 R136 5.23091 -0.00005 0.00019 0.00178 0.00197 5.23288 R137 5.47047 0.00005 0.00336 0.00338 0.00675 5.47722 R138 5.47603 0.00007 0.00425 0.00390 0.00816 5.48419 R139 7.63173 -0.00007 -0.00063 0.00083 0.00023 7.63196 R140 5.23727 -0.00013 0.00020 -0.00155 -0.00131 5.23596 R141 9.38705 0.00009 0.00155 0.00305 0.00457 9.39162 R142 8.00316 -0.00011 -0.00585 -0.00167 -0.00748 7.99568 R143 5.29642 0.00010 0.00441 0.00295 0.00742 5.30384 R144 5.36288 0.00000 0.00243 0.00081 0.00328 5.36616 R145 6.66331 -0.00002 0.01159 -0.00101 0.01053 6.67384 R146 5.19752 -0.00001 0.00662 0.00082 0.00747 5.20500 R147 8.21941 -0.00001 0.00891 0.00249 0.01121 8.23063 R148 5.32543 -0.00022 0.00067 0.00153 0.00223 5.32766 R149 5.33357 -0.00013 -0.00049 -0.00103 -0.00149 5.33208 R150 5.00369 -0.00010 0.00183 -0.00070 0.00106 5.00476 R151 7.98043 -0.00009 -0.00295 0.00005 -0.00283 7.97759 R152 5.24229 -0.00021 -0.00296 -0.00067 -0.00358 5.23871 R153 7.64879 -0.00006 -0.00411 -0.00066 -0.00474 7.64405 R154 7.65646 -0.00012 0.00028 -0.00130 -0.00104 7.65543 R155 5.23693 -0.00024 0.00340 -0.00096 0.00246 5.23939 R156 7.97698 0.00001 0.00243 -0.00085 0.00164 7.97862 R157 5.00158 -0.00002 0.00178 0.00006 0.00178 5.00336 R158 6.66675 0.00004 0.00462 -0.00048 0.00410 6.67084 R159 5.35724 0.00012 0.00369 0.00085 0.00454 5.36178 R160 5.20947 -0.00012 0.00569 0.00001 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-0.00032 0.00017 -0.00015 -1.82926 D1888 2.74286 0.00002 0.00099 0.00020 0.00119 2.74405 D1889 -0.62518 -0.00001 0.00004 0.00082 0.00087 -0.62431 D1890 -1.42433 -0.00008 -0.00385 0.00152 -0.00233 -1.42666 D1891 -1.67704 -0.00002 -0.00104 -0.00007 -0.00111 -1.67816 D1892 2.89493 0.00003 0.00027 -0.00005 0.00023 2.89515 D1893 1.43261 0.00003 0.00046 0.00108 0.00154 1.43415 D1894 -0.01508 -0.00001 -0.00163 -0.00073 -0.00236 -0.01745 D1895 0.47921 0.00004 -0.00231 -0.00053 -0.00283 0.47637 D1896 -0.24240 0.00001 -0.00100 0.00033 -0.00067 -0.24308 D1897 0.94499 0.00001 0.00004 0.00007 0.00011 0.94510 D1898 -1.63942 0.00002 -0.00260 -0.00032 -0.00292 -1.64234 D1899 -1.38776 -0.00002 -0.00007 -0.00016 -0.00023 -1.38799 D1900 -1.53685 0.00000 -0.00148 -0.00031 -0.00179 -1.53865 D1901 -1.04256 0.00005 -0.00217 -0.00010 -0.00227 -1.04483 D1902 -1.76417 0.00002 -0.00085 0.00075 -0.00011 -1.76428 D1903 -0.57678 0.00002 0.00018 0.00050 0.00067 -0.57610 D1904 3.12200 0.00003 -0.00246 0.00011 -0.00236 3.11964 D1905 -2.90953 -0.00001 0.00007 0.00027 0.00034 -2.90919 D1906 -1.71873 -0.00004 -0.00087 0.00009 -0.00079 -1.71951 D1907 -1.22444 0.00001 -0.00155 0.00029 -0.00126 -1.22570 D1908 -1.94605 -0.00002 -0.00024 0.00115 0.00090 -1.94514 D1909 -0.75865 -0.00002 0.00079 0.00089 0.00168 -0.75697 D1910 2.94013 -0.00001 -0.00185 0.00050 -0.00135 2.93878 D1911 -3.09140 -0.00005 0.00068 0.00066 0.00135 -3.09006 D1912 -0.46726 -0.00001 -0.00160 -0.00157 -0.00314 -0.47041 D1913 0.02703 0.00003 -0.00228 -0.00136 -0.00362 0.02341 D1914 -0.69458 0.00001 -0.00097 -0.00051 -0.00146 -0.69604 D1915 0.49281 0.00000 0.00007 -0.00076 -0.00068 0.49213 D1916 -2.09160 0.00001 -0.00257 -0.00115 -0.00371 -2.09530 D1917 -1.83994 -0.00002 -0.00004 -0.00100 -0.00101 -1.84095 D1918 0.47083 -0.00002 -0.00266 -0.00160 -0.00426 0.46657 D1919 0.96513 0.00003 -0.00334 -0.00139 -0.00473 0.96039 D1920 0.24351 0.00000 -0.00203 -0.00054 -0.00257 0.24094 D1921 1.43091 0.00000 -0.00100 -0.00079 -0.00179 1.42911 D1922 -1.15350 0.00001 -0.00363 -0.00118 -0.00482 -1.15832 D1923 -0.90184 -0.00003 -0.00111 -0.00103 -0.00213 -0.90397 D1924 -0.95900 0.00001 0.00097 0.00030 0.00125 -0.95775 D1925 0.23515 -0.00002 0.00324 0.00030 0.00356 0.23870 D1926 -0.47992 0.00000 0.00158 -0.00006 0.00151 -0.47841 D1927 0.01219 0.00000 0.00147 0.00067 0.00214 0.01433 D1928 1.38211 0.00000 0.00082 0.00028 0.00109 1.38321 D1929 1.63938 0.00004 0.00089 0.00076 0.00165 1.64103 D1930 -0.49925 0.00001 -0.00068 0.00090 0.00021 -0.49905 D1931 0.69490 -0.00001 0.00160 0.00089 0.00251 0.69741 D1932 -0.02017 0.00000 -0.00006 0.00054 0.00046 -0.01971 D1933 0.47194 0.00000 -0.00017 0.00126 0.00109 0.47303 D1934 1.84186 0.00000 -0.00082 0.00088 0.00005 1.84191 D1935 2.09913 0.00004 -0.00075 0.00136 0.00060 2.09973 D1936 -1.43753 0.00000 0.00091 0.00081 0.00170 -1.43583 D1937 -0.24338 -0.00003 0.00319 0.00081 0.00401 -0.23937 D1938 -0.95845 -0.00002 0.00153 0.00046 0.00196 -0.95649 D1939 -0.46634 -0.00002 0.00142 0.00118 0.00259 -0.46375 D1940 0.90359 -0.00001 0.00077 0.00079 0.00154 0.90513 D1941 1.16086 0.00002 0.00084 0.00128 0.00210 1.16295 D1942 0.57359 0.00000 -0.00006 -0.00067 -0.00074 0.57285 D1943 1.76774 -0.00003 0.00222 -0.00067 0.00157 1.76931 D1944 1.05267 -0.00002 0.00056 -0.00102 -0.00048 1.05220 D1945 1.54479 -0.00001 0.00045 -0.00030 0.00015 1.54494 D1946 2.91471 -0.00001 -0.00020 -0.00069 -0.00089 2.91381 D1947 -3.11121 0.00002 -0.00013 -0.00020 -0.00034 -3.11155 D1948 0.75242 0.00001 0.00031 -0.00075 -0.00045 0.75197 D1949 1.94657 -0.00002 0.00258 -0.00075 0.00185 1.94843 D1950 1.23150 -0.00001 0.00092 -0.00110 -0.00019 1.23131 D1951 1.72362 -0.00001 0.00081 -0.00038 0.00044 1.72405 D1952 3.09354 -0.00001 0.00016 -0.00077 -0.00061 3.09293 D1953 -2.93238 0.00003 0.00023 -0.00028 -0.00005 -2.93243 D1954 0.74648 -0.00004 -0.00212 -0.00153 -0.00364 0.74284 D1955 1.41423 -0.00005 -0.00158 -0.00115 -0.00273 1.41149 D1956 0.80591 0.00001 -0.00100 -0.00081 -0.00179 0.80412 D1957 1.47366 0.00000 -0.00046 -0.00043 -0.00088 1.47277 D1958 -0.46744 0.00002 -0.00173 -0.00122 -0.00295 -0.47039 D1959 0.20030 0.00001 -0.00120 -0.00083 -0.00204 0.19827 D1960 -1.12143 0.00001 -0.00072 -0.00132 -0.00201 -1.12345 D1961 -0.45369 0.00000 -0.00018 -0.00094 -0.00110 -0.45479 D1962 -0.81068 -0.00001 -0.00242 -0.00152 -0.00393 -0.81461 D1963 -0.14294 -0.00002 -0.00189 -0.00113 -0.00302 -0.14596 D1964 -1.56221 -0.00001 -0.00152 -0.00102 -0.00253 -1.56474 D1965 -0.89447 -0.00002 -0.00099 -0.00064 -0.00162 -0.89609 D1966 -1.54772 0.00005 0.00031 -0.00002 0.00029 -1.54743 D1967 -1.83761 0.00003 0.00086 0.00038 0.00124 -1.83637 D1968 -0.96077 0.00003 0.00044 0.00024 0.00068 -0.96009 D1969 0.20460 0.00001 0.00020 -0.00045 -0.00025 0.20435 D1970 0.88106 0.00002 -0.00161 0.00015 -0.00145 0.87961 D1971 -0.27444 0.00006 0.00134 0.00049 0.00182 -0.27262 D1972 -0.56434 0.00004 0.00188 0.00090 0.00277 -0.56156 D1973 0.31250 0.00004 0.00147 0.00076 0.00221 0.31472 D1974 1.47788 0.00002 0.00123 0.00006 0.00129 1.47916 D1975 2.15434 0.00003 -0.00058 0.00067 0.00008 2.15442 D1976 -1.31428 0.00004 0.00053 -0.00016 0.00036 -1.31392 D1977 -1.60417 0.00002 0.00107 0.00024 0.00131 -1.60285 D1978 -0.72733 0.00002 0.00066 0.00010 0.00076 -0.72657 D1979 0.43804 0.00000 0.00042 -0.00059 -0.00017 0.43787 D1980 1.11450 0.00002 -0.00139 0.00001 -0.00137 1.11313 D1981 0.77235 0.00010 0.00134 0.00088 0.00221 0.77456 D1982 0.48246 0.00007 0.00188 0.00129 0.00317 0.48562 D1983 1.35930 0.00008 0.00146 0.00114 0.00261 1.36190 D1984 2.52467 0.00006 0.00122 0.00045 0.00168 2.52635 D1985 -3.08206 0.00007 -0.00058 0.00106 0.00048 -3.08158 D1986 0.28446 0.00004 0.00044 -0.00002 0.00041 0.28487 D1987 -0.00543 0.00001 0.00098 0.00039 0.00136 -0.00407 D1988 0.87141 0.00002 0.00056 0.00024 0.00080 0.87221 D1989 2.03678 0.00000 0.00032 -0.00045 -0.00013 2.03665 D1990 2.71324 0.00001 -0.00148 0.00016 -0.00133 2.71191 D1991 -2.71754 0.00005 0.00167 0.00117 0.00284 -2.71470 D1992 -1.50259 0.00004 -0.00042 0.00055 0.00013 -1.50245 D1993 -3.05464 0.00001 0.00149 -0.00054 0.00099 -3.05365 D1994 1.84188 0.00002 0.00389 0.00079 0.00473 1.84660 D1995 -1.55545 -0.00001 0.00051 -0.00075 -0.00022 -1.55567 D1996 0.77058 -0.00004 0.00111 -0.00037 0.00073 0.77131 D1997 -3.14148 -0.00001 -0.00055 0.00031 -0.00024 3.14146 D1998 2.39195 -0.00002 -0.00049 -0.00040 -0.00089 2.39105 D1999 1.55666 -0.00003 0.00090 -0.00039 0.00051 1.55717 D2000 1.56290 -0.00004 -0.00120 -0.00129 -0.00250 1.56039 D2001 0.00776 -0.00001 0.00107 -0.00028 0.00078 0.00854 D2002 2.37888 0.00002 -0.00059 0.00040 -0.00019 2.37869 D2003 1.62912 0.00001 -0.00053 -0.00031 -0.00084 1.62828 D2004 0.79384 0.00000 0.00086 -0.00030 0.00056 0.79440 D2005 0.80007 -0.00001 -0.00124 -0.00119 -0.00245 0.79762 D2006 -2.37625 -0.00003 0.00033 -0.00006 0.00028 -2.37597 D2007 -0.00512 0.00000 -0.00132 0.00062 -0.00070 -0.00582 D2008 -0.75488 -0.00002 -0.00127 -0.00009 -0.00135 -0.75623 D2009 -1.59017 -0.00002 0.00013 -0.00008 0.00005 -1.59011 D2010 -1.58393 -0.00003 -0.00198 -0.00097 -0.00296 -1.58689 D2011 -1.61475 -0.00003 0.00041 -0.00044 -0.00002 -1.61478 D2012 0.75637 -0.00001 -0.00124 0.00024 -0.00100 0.75537 D2013 0.00661 -0.00002 -0.00119 -0.00047 -0.00165 0.00496 D2014 -0.82867 -0.00002 0.00021 -0.00046 -0.00025 -0.82892 D2015 -0.82244 -0.00003 -0.00190 -0.00135 -0.00326 -0.82570 D2016 -0.77506 -0.00002 0.00139 -0.00036 0.00104 -0.77402 D2017 1.59606 0.00001 -0.00026 0.00032 0.00006 1.59612 D2018 0.84630 -0.00001 -0.00021 -0.00039 -0.00059 0.84572 D2019 0.01102 -0.00001 0.00119 -0.00038 0.00081 0.01183 D2020 0.01725 -0.00002 -0.00092 -0.00127 -0.00219 0.01506 D2021 -0.76914 -0.00004 0.00150 -0.00075 0.00075 -0.76839 D2022 1.60198 -0.00001 -0.00015 -0.00007 -0.00022 1.60176 D2023 0.85223 -0.00002 -0.00010 -0.00078 -0.00087 0.85135 D2024 0.01694 -0.00003 0.00130 -0.00077 0.00053 0.01747 D2025 0.02318 -0.00004 -0.00081 -0.00166 -0.00248 0.02070 D2026 -0.79975 0.00001 0.00104 0.00067 0.00171 -0.79804 D2027 0.20578 -0.00001 -0.00061 -0.00052 -0.00113 0.20465 D2028 3.00703 0.00000 0.00059 0.00029 0.00088 3.00791 D2029 -2.39854 0.00002 0.00236 0.00129 0.00366 -2.39489 D2030 -1.47709 0.00001 0.00175 0.00110 0.00285 -1.47423 D2031 -1.48295 0.00002 0.00364 0.00191 0.00553 -1.47742 D2032 0.81945 -0.00003 -0.00381 -0.00258 -0.00634 0.81310 D2033 2.42076 -0.00002 -0.00172 -0.00085 -0.00262 2.41814 D2034 1.22156 -0.00001 -0.00228 -0.00091 -0.00319 1.21837 D2035 0.00629 0.00002 0.00103 0.00093 0.00196 0.00825 D2036 1.01182 -0.00001 -0.00062 -0.00027 -0.00089 1.01094 D2037 -2.47011 0.00000 0.00058 0.00055 0.00112 -2.46899 D2038 -1.59250 0.00002 0.00234 0.00155 0.00390 -1.58860 D2039 -0.67105 0.00001 0.00174 0.00135 0.00310 -0.66795 D2040 -0.67690 0.00003 0.00363 0.00216 0.00577 -0.67113 D2041 1.62549 -0.00003 -0.00382 -0.00232 -0.00610 1.61939 D2042 -3.05639 -0.00002 -0.00173 -0.00060 -0.00237 -3.05876 D2043 2.02761 0.00000 -0.00229 -0.00066 -0.00295 2.02466 D2044 2.57846 0.00001 0.00020 0.00069 0.00089 2.57935 D2045 -2.69920 -0.00002 -0.00145 -0.00051 -0.00195 -2.70115 D2046 0.10206 -0.00001 -0.00025 0.00031 0.00006 0.10211 D2047 0.97967 0.00001 0.00152 0.00131 0.00284 0.98250 D2048 1.90112 0.00000 0.00092 0.00111 0.00203 1.90316 D2049 1.89526 0.00001 0.00281 0.00192 0.00471 1.89997 D2050 -2.08553 -0.00004 -0.00465 -0.00256 -0.00716 -2.09269 D2051 -0.48422 -0.00003 -0.00256 -0.00084 -0.00344 -0.48766 D2052 -1.68341 -0.00001 -0.00312 -0.00089 -0.00401 -1.68742 D2053 1.75547 0.00001 0.00094 0.00068 0.00162 1.75709 D2054 2.76100 -0.00001 -0.00071 -0.00051 -0.00122 2.75978 D2055 -0.72093 0.00000 0.00049 0.00030 0.00079 -0.72015 D2056 0.15668 0.00002 0.00225 0.00130 0.00357 0.16024 D2057 1.07813 0.00001 0.00165 0.00110 0.00276 1.08090 D2058 1.07227 0.00002 0.00354 0.00191 0.00544 1.07771 D2059 -2.90852 -0.00004 -0.00391 -0.00257 -0.00643 -2.91495 D2060 -1.30721 -0.00002 -0.00182 -0.00084 -0.00271 -1.30992 D2061 -2.50640 -0.00001 -0.00238 -0.00090 -0.00328 -2.50968 D2062 0.84059 0.00005 0.00000 0.00114 0.00114 0.84172 D2063 1.84612 0.00002 -0.00165 -0.00006 -0.00171 1.84441 D2064 -1.63581 0.00003 -0.00045 0.00075 0.00030 -1.63551 D2065 -0.75820 0.00005 0.00131 0.00175 0.00308 -0.75513 D2066 0.16325 0.00004 0.00071 0.00156 0.00228 0.16553 D2067 0.15739 0.00005 0.00260 0.00237 0.00495 0.16234 D2068 2.45979 0.00000 -0.00485 -0.00211 -0.00692 2.45287 D2069 -2.22209 0.00001 -0.00276 -0.00039 -0.00320 -2.22529 D2070 2.86190 0.00003 -0.00332 -0.00045 -0.00377 2.85814 D2071 -0.80308 -0.00001 -0.00191 -0.00047 -0.00239 -0.80547 D2072 -2.57661 0.00000 0.00067 0.00084 0.00150 -2.57511 D2073 2.90343 0.00001 0.00114 0.00091 0.00205 2.90547 D2074 -1.62581 0.00002 -0.00108 -0.00019 -0.00126 -1.62706 D2075 -0.00366 0.00000 -0.00201 -0.00027 -0.00230 -0.00596 D2076 -1.77719 0.00000 0.00056 0.00104 0.00159 -1.77560 D2077 -2.58034 0.00001 0.00103 0.00111 0.00213 -2.57820 D2078 -0.82639 0.00003 -0.00119 0.00001 -0.00117 -0.82756 D2079 2.56925 -0.00001 -0.00275 -0.00046 -0.00322 2.56603 D2080 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D2799 -1.61485 0.00000 0.00033 0.00049 0.00082 -1.61403 D2800 -0.53977 -0.00002 0.00029 -0.00062 -0.00033 -0.54010 D2801 -1.55059 -0.00004 0.00178 0.00090 0.00269 -1.54791 D2802 0.49171 0.00003 -0.00031 0.00006 -0.00024 0.49147 D2803 0.00027 0.00000 -0.00067 -0.00016 -0.00083 -0.00057 D2804 -1.32472 0.00002 0.00020 -0.00013 0.00007 -1.32465 D2805 -0.24964 0.00000 0.00015 -0.00124 -0.00108 -0.25072 D2806 -1.26046 -0.00002 0.00165 0.00028 0.00193 -1.25853 D2807 0.78184 0.00006 -0.00045 -0.00056 -0.00100 0.78084 D2808 0.29040 0.00003 -0.00081 -0.00078 -0.00159 0.28881 D2809 -0.74659 0.00001 0.00145 0.00041 0.00187 -0.74472 D2810 0.32850 -0.00002 0.00141 -0.00070 0.00071 0.32921 D2811 -0.68233 -0.00003 0.00290 0.00082 0.00373 -0.67860 D2812 1.35997 0.00004 0.00081 -0.00002 0.00080 1.36077 D2813 0.86853 0.00001 0.00045 -0.00024 0.00021 0.86874 D2814 0.41627 -0.00002 0.00034 -0.00043 -0.00007 0.41620 D2815 1.49136 -0.00004 0.00029 -0.00154 -0.00123 1.49013 D2816 0.48053 -0.00006 0.00179 -0.00002 0.00179 0.48232 D2817 2.52283 0.00001 -0.00031 -0.00086 -0.00114 2.52169 D2818 2.03139 -0.00001 -0.00067 -0.00108 -0.00173 2.02966 D2819 1.09154 0.00000 0.00139 0.00001 0.00140 1.09294 D2820 2.16663 -0.00003 0.00135 -0.00110 0.00024 2.16687 D2821 1.15580 -0.00004 0.00284 0.00042 0.00326 1.15906 D2822 -3.08508 0.00003 0.00075 -0.00042 0.00033 -3.08475 D2823 2.70666 0.00000 0.00039 -0.00064 -0.00026 2.70640 D2824 -0.18180 -0.00003 -0.00400 -0.00128 -0.00528 -0.18708 D2825 0.77792 0.00001 -0.00557 -0.00090 -0.00647 0.77145 D2826 -1.03902 0.00001 -0.00326 -0.00080 -0.00406 -1.04307 D2827 -0.07929 0.00005 -0.00483 -0.00042 -0.00525 -0.08454 D2828 -0.84162 -0.00002 -0.00319 -0.00036 -0.00354 -0.84516 D2829 0.11811 0.00002 -0.00476 0.00002 -0.00474 0.11337 D2830 1.95792 0.00002 0.00208 -0.00085 0.00123 1.95915 D2831 2.91765 0.00006 0.00051 -0.00047 0.00004 2.91769 D2832 0.94355 -0.00003 -0.00276 -0.00078 -0.00352 0.94003 D2833 1.90328 0.00001 -0.00432 -0.00040 -0.00471 1.89857 D2834 -0.18202 0.00000 0.00027 -0.00093 -0.00065 -0.18267 D2835 -1.46539 0.00000 -0.00121 -0.00089 -0.00212 -1.46751 D2836 0.15039 0.00002 0.00120 0.00023 0.00143 0.15182 D2837 0.46848 0.00004 -0.00018 -0.00062 -0.00079 0.46769 D2838 -1.78392 0.00002 -0.00044 -0.00061 -0.00108 -1.78500 D2839 0.89848 0.00003 0.00036 -0.00059 -0.00023 0.89825 D2840 0.47684 -0.00001 0.00212 -0.00087 0.00126 0.47810 D2841 -0.80653 -0.00001 0.00064 -0.00083 -0.00022 -0.80674 D2842 0.80925 0.00001 0.00305 0.00029 0.00334 0.81259 D2843 1.12734 0.00003 0.00167 -0.00057 0.00112 1.12846 D2844 -1.12505 0.00001 0.00141 -0.00055 0.00083 -1.12422 D2845 1.55734 0.00002 0.00221 -0.00053 0.00168 1.55902 D2846 0.00428 -0.00001 -0.00062 -0.00044 -0.00107 0.00321 D2847 2.85069 0.00000 0.00046 -0.00012 0.00033 2.85102 D2848 2.20153 0.00001 0.00034 -0.00018 0.00014 2.20167 D2849 0.98183 0.00001 0.00051 -0.00154 -0.00100 0.98083 D2850 1.15624 -0.00001 -0.00027 -0.00064 -0.00091 1.15533 D2851 -1.14964 -0.00003 0.00098 -0.00009 0.00089 -1.14875 D2852 1.69677 -0.00002 0.00206 0.00024 0.00229 1.69907 D2853 1.04761 -0.00001 0.00194 0.00018 0.00210 1.04972 D2854 -0.17208 -0.00001 0.00211 -0.00118 0.00096 -0.17113 D2855 0.00232 -0.00003 0.00133 -0.00028 0.00105 0.00337 D2856 -2.20133 -0.00002 -0.00006 0.00037 0.00030 -2.20103 D2857 0.64508 -0.00001 0.00102 0.00070 0.00170 0.64679 D2858 -0.00408 0.00000 0.00090 0.00064 0.00151 -0.00256 D2859 -1.22377 0.00000 0.00107 -0.00072 0.00037 -1.22341 D2860 -1.04937 -0.00002 0.00029 0.00018 0.00046 -1.04891 D2861 -2.85098 0.00000 -0.00023 0.00002 -0.00023 -2.85121 D2862 -0.00457 0.00001 0.00084 0.00034 0.00117 -0.00340 D2863 -0.65373 0.00002 0.00072 0.00028 0.00098 -0.65275 D2864 -1.87343 0.00002 0.00090 -0.00108 -0.00016 -1.87359 D2865 -1.69902 0.00000 0.00011 -0.00018 -0.00007 -1.69909 D2866 -0.95647 0.00001 -0.00334 -0.00215 -0.00550 -0.96196 D2867 1.88995 0.00002 -0.00226 -0.00182 -0.00409 1.88585 D2868 1.24079 0.00003 -0.00239 -0.00188 -0.00428 1.23651 D2869 0.02109 0.00003 -0.00221 -0.00324 -0.00543 0.01566 D2870 0.19550 0.00001 -0.00299 -0.00234 -0.00534 0.19016 D2871 1.78338 0.00004 -0.00164 0.00019 -0.00145 1.78192 D2872 0.18421 0.00002 -0.00256 -0.00035 -0.00288 0.18132 D2873 -0.48135 -0.00001 -0.00444 -0.00053 -0.00496 -0.48631 D2874 1.47568 0.00000 -0.00023 -0.00060 -0.00081 1.47487 D2875 0.81013 -0.00003 -0.00211 -0.00077 -0.00289 0.80724 D2876 -0.15301 0.00000 -0.00120 -0.00061 -0.00180 -0.15481 D2877 -0.81856 -0.00002 -0.00308 -0.00078 -0.00388 -0.82245 D2878 -0.46556 -0.00001 -0.00036 -0.00004 -0.00040 -0.46596 D2879 -1.13112 -0.00004 -0.00224 -0.00022 -0.00247 -1.13359 D2880 -0.89335 0.00000 -0.00115 -0.00048 -0.00161 -0.89495 D2881 -1.55890 -0.00003 -0.00303 -0.00066 -0.00369 -1.56259 D2882 1.78967 0.00002 -0.00077 -0.00036 -0.00111 1.78855 D2883 1.12411 -0.00001 -0.00265 -0.00054 -0.00319 1.12092 D2884 -1.50572 0.00004 -0.00030 0.00030 0.00000 -1.50572 D2885 -0.00133 0.00001 -0.00116 -0.00003 -0.00118 -0.00252 D2886 0.78550 0.00000 -0.00091 -0.00030 -0.00121 0.78429 D2887 1.62318 0.00001 -0.00025 0.00008 -0.00017 1.62302 D2888 0.78607 0.00000 -0.00106 -0.00032 -0.00138 0.78468 D2889 2.37988 0.00005 -0.00046 0.00005 -0.00040 2.37948 D2890 -0.78877 0.00002 -0.00102 0.00022 -0.00079 -0.78956 D2891 -0.00194 0.00001 -0.00077 -0.00006 -0.00082 -0.00276 D2892 0.83575 0.00002 -0.00011 0.00032 0.00022 0.83597 D2893 -0.00137 0.00001 -0.00092 -0.00007 -0.00099 -0.00236 D2894 1.59245 0.00006 -0.00032 0.00030 -0.00001 1.59244 D2895 -1.62484 0.00000 -0.00008 0.00009 0.00001 -1.62484 D2896 -0.83801 -0.00001 0.00017 -0.00018 -0.00002 -0.83803 D2897 -0.00033 -0.00001 0.00083 0.00020 0.00103 0.00070 D2898 -0.83744 -0.00002 0.00001 -0.00020 -0.00019 -0.83763 D2899 0.75637 0.00003 0.00062 0.00017 0.00079 0.75716 D2900 -0.78918 0.00002 0.00009 0.00053 0.00062 -0.78856 D2901 -0.00235 0.00001 0.00034 0.00026 0.00059 -0.00176 D2902 0.83533 0.00002 0.00100 0.00063 0.00164 0.83697 D2903 -0.00178 0.00001 0.00018 0.00024 0.00042 -0.00136 D2904 1.59203 0.00005 0.00079 0.00061 0.00140 1.59344 D2905 -2.37897 0.00002 -0.00069 0.00006 -0.00064 -2.37961 D2906 -1.59214 0.00002 -0.00044 -0.00022 -0.00066 -1.59280 D2907 -0.75445 0.00002 0.00022 0.00016 0.00038 -0.75407 D2908 -1.59157 0.00001 -0.00059 -0.00024 -0.00084 -1.59240 D2909 0.00225 0.00006 0.00001 0.00013 0.00015 0.00239 D2910 -0.20003 0.00003 0.00397 0.00076 0.00472 -0.19531 D2911 -1.47852 0.00003 0.00219 0.00056 0.00274 -1.47578 D2912 0.89684 0.00001 0.00352 0.00036 0.00387 0.90071 D2913 0.45592 0.00001 0.00232 0.00063 0.00295 0.45887 D2914 0.14501 0.00002 0.00312 0.00103 0.00414 0.14916 D2915 -1.79159 0.00001 0.00296 0.00028 0.00322 -1.78837 D2916 0.46454 -0.00002 0.00545 0.00084 0.00627 0.47082 D2917 -0.81395 -0.00002 0.00368 0.00063 0.00429 -0.80965 D2918 1.56142 -0.00004 0.00500 0.00044 0.00542 1.56684 D2919 1.12049 -0.00004 0.00380 0.00071 0.00451 1.12500 D2920 0.80959 -0.00003 0.00460 0.00110 0.00570 0.81528 D2921 -1.12702 -0.00004 0.00444 0.00035 0.00477 -1.12224 D2922 1.57109 -0.00007 0.00152 -0.00037 0.00115 1.57225 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.019892 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-6.571874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.160737 -3.515643 2.295105 2 34 0 1.445959 -4.217795 2.280386 3 48 0 1.458944 -2.552282 4.538805 4 48 0 1.250273 -2.632401 0.044133 5 34 0 4.275858 -2.712792 4.860479 6 34 0 5.443939 -2.726964 0.059041 7 48 0 4.132229 -0.108687 4.202389 8 48 0 4.854981 0.039068 0.017463 9 34 0 1.398916 0.248321 4.781561 10 34 0 2.040052 0.035784 0.003528 11 48 0 1.222389 1.396624 2.299834 12 34 0 5.406969 1.445866 2.407933 13 48 0 4.108989 3.766747 1.943629 14 34 0 5.419183 1.386530 -2.412757 15 34 0 1.377818 4.125513 2.517423 16 48 0 1.242837 1.328082 -2.335125 17 48 0 1.442263 5.231793 -0.057599 18 34 0 1.400210 4.059774 -2.614325 19 34 0 4.275154 5.563493 -0.058136 20 48 0 4.128194 3.719245 -2.009487 21 48 0 4.163348 -0.216807 -4.173195 22 34 0 1.430668 0.117036 -4.787971 23 48 0 1.498618 -2.682930 -4.471075 24 34 0 4.328141 -2.840577 -4.753917 25 48 0 4.174872 -3.571885 -2.166343 26 34 0 1.446601 -4.269461 -2.153199 27 48 0 -1.548198 -3.921026 2.520557 28 34 0 -4.352023 -4.308766 2.387868 29 48 0 -4.235626 -2.380759 4.192697 30 48 0 -4.523688 -2.881370 0.022598 31 34 0 -1.341917 -2.845025 5.047781 32 34 0 -1.535997 -2.609257 0.034410 33 48 0 -1.545638 -0.122147 4.665874 34 48 0 -2.167630 0.013019 -0.004316 35 34 0 -4.368333 0.167470 4.897416 36 34 0 -4.998088 -0.023330 -0.019511 37 48 0 -4.567072 1.439042 2.445552 38 34 0 -1.566656 1.345351 2.255809 39 48 0 -1.590447 4.148296 2.113242 40 34 0 -1.544693 1.272938 -2.293715 41 34 0 -4.405565 4.204851 2.481358 42 48 0 -4.539284 1.369755 -2.523718 43 48 0 -4.267341 4.810658 -0.093119 44 34 0 -4.367723 4.133726 -2.650813 45 34 0 -1.389232 5.800466 -0.081383 46 48 0 -1.560349 4.091692 -2.241746 47 48 0 -1.508998 -0.257645 -4.663851 48 34 0 -4.325485 0.015926 -4.933814 49 48 0 -4.191414 -2.509917 -4.152610 50 34 0 -1.301365 -2.991771 -4.969856 51 48 0 -1.507150 -3.998852 -2.406882 52 34 0 -4.313575 -4.379664 -2.289567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055501 0.0049888 0.0049774 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.5189164724 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31723 LenP2D= 65902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94705257 A.U. after 9 cycles Convg = 0.5924D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31723 LenP2D= 65902. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000075189 -0.000088790 0.000073212 2 34 -0.000068561 0.000329754 0.001297506 3 48 -0.000184317 -0.000191841 -0.000017209 4 48 0.000243200 -0.000143946 -0.000308453 5 34 0.000382856 0.000423563 -0.000851613 6 34 -0.000329104 0.000022467 -0.000198968 7 48 0.000364838 -0.000344250 0.000003927 8 48 -0.000145493 0.000186867 -0.001234226 9 34 0.000578307 -0.000090055 -0.000139003 10 34 0.000322431 0.000109191 0.000146054 11 48 -0.001263520 -0.000273747 0.000112249 12 34 -0.000017844 0.000208527 -0.000097251 13 48 -0.000448586 0.000487908 -0.000178059 14 34 0.000387288 -0.000407802 -0.000331759 15 34 0.000266437 0.000073423 -0.000322730 16 48 0.000521050 -0.000489961 0.000039814 17 48 -0.000441178 0.000348362 0.000342608 18 34 -0.000027115 -0.000403821 0.000072383 19 34 0.000301748 -0.000292290 0.000330467 20 48 0.000290942 -0.000134941 0.000103181 21 48 -0.000678437 0.000048393 0.000356632 22 34 -0.000372434 0.000017423 -0.000652689 23 48 0.000276708 0.000158545 -0.000077694 24 34 0.000647170 0.000104269 0.000175288 25 48 -0.000095115 0.000125470 0.000149520 26 34 -0.000159921 0.000127880 -0.000436148 27 48 -0.000211538 0.000179967 -0.000970037 28 34 -0.000063085 -0.000030033 0.000164043 29 48 0.000633641 0.000396524 0.000038523 30 48 0.000008526 -0.000279845 0.000037358 31 34 -0.000083117 -0.000173063 0.000651433 32 34 0.000495063 -0.000520049 -0.000164447 33 48 -0.000372832 0.000595931 0.000528937 34 48 -0.000089642 -0.000559625 0.001849093 35 34 -0.000420956 -0.000381452 -0.000157323 36 34 -0.000046761 0.000012239 -0.000271985 37 48 0.000797889 0.000258687 -0.000381173 38 34 0.000228156 -0.000236784 -0.000149626 39 48 0.000132865 0.000061546 0.000171347 40 34 -0.000212090 0.000973182 -0.000091220 41 34 -0.000374152 -0.000004070 0.000151733 42 48 -0.000500039 0.000726204 -0.000480719 43 48 0.000035998 -0.000238248 0.000000854 44 34 0.000127540 -0.000366078 0.000236189 45 34 -0.000322488 -0.000274122 -0.000438212 46 48 -0.000143909 -0.000276461 -0.000101468 47 48 0.000348171 -0.000143038 0.000416170 48 34 0.000403173 -0.000324574 0.000041839 49 48 -0.000036863 0.000776670 -0.000088184 50 34 -0.000065959 -0.000114478 0.000534176 51 48 -0.000430299 0.000411252 -0.000344722 52 34 -0.000263833 -0.000380879 0.000460381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849093 RMS 0.000407461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000373154 RMS 0.000035430 Search for a local minimum. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 54 55 56 DE= -1.22D-04 DEPred=-6.57D-05 R= 1.86D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D+00 5.8313D-01 Trust test= 1.86D+00 RLast= 1.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00124 0.00352 0.00447 0.00755 0.00810 Eigenvalues --- 0.00902 0.01100 0.01223 0.01261 0.01300 Eigenvalues --- 0.01421 0.01448 0.01509 0.01552 0.01641 Eigenvalues --- 0.01732 0.01778 0.01852 0.01926 0.01995 Eigenvalues --- 0.02027 0.02062 0.02118 0.02217 0.02250 Eigenvalues --- 0.02273 0.02351 0.02383 0.02412 0.02525 Eigenvalues --- 0.02561 0.02578 0.02653 0.02723 0.02779 Eigenvalues --- 0.02805 0.02925 0.02928 0.03112 0.03137 Eigenvalues --- 0.03356 0.03401 0.03428 0.03506 0.03518 Eigenvalues --- 0.03585 0.03643 0.03724 0.03758 0.03819 Eigenvalues --- 0.03856 0.03871 0.03900 0.04021 0.04259 Eigenvalues --- 0.04372 0.04526 0.04580 0.04677 0.04742 Eigenvalues --- 0.04820 0.04957 0.05028 0.05082 0.05235 Eigenvalues --- 0.05336 0.05498 0.05668 0.05867 0.05924 Eigenvalues --- 0.06211 0.06243 0.06334 0.06601 0.06744 Eigenvalues --- 0.07052 0.07551 0.07712 0.08595 0.09598 Eigenvalues --- 0.11124 0.11428 0.12240 0.12696 0.12908 Eigenvalues --- 0.13213 0.13736 0.13978 0.14351 0.14480 Eigenvalues --- 0.15007 0.15126 0.15380 0.15905 0.16010 Eigenvalues --- 0.16423 0.16809 0.17034 0.17086 0.17378 Eigenvalues --- 0.18094 0.18310 0.18548 0.18782 0.19177 Eigenvalues --- 0.19609 0.19731 0.19940 0.20480 0.20517 Eigenvalues --- 0.20933 0.21184 0.21715 0.21811 0.22018 Eigenvalues --- 0.22131 0.22263 0.22785 0.23008 0.23391 Eigenvalues --- 0.23892 0.24205 0.24420 0.24555 0.24790 Eigenvalues --- 0.25005 0.25285 0.25562 0.26048 0.26480 Eigenvalues --- 0.26552 0.26846 0.27158 0.27587 0.27991 Eigenvalues --- 0.28463 0.28808 0.28932 0.29040 0.29412 Eigenvalues --- 0.29582 0.29948 0.30096 0.30839 0.31195 Eigenvalues --- 0.31497 0.31967 0.33968 0.34605 0.48459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.96420929D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77000 -2.20291 0.21215 0.36788 -0.14712 Iteration 1 RMS(Cart)= 0.00151569 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.29907 0.00037 0.00378 0.00422 0.00801 5.30709 R2 6.88181 0.00011 0.00454 0.00087 0.00541 6.88721 R3 7.15051 0.00013 0.00278 0.00115 0.00392 7.15443 R4 5.08437 0.00021 0.00468 0.00145 0.00614 5.09051 R5 5.09477 0.00014 0.00425 0.00056 0.00484 5.09961 R6 7.37862 0.00006 0.01169 0.00303 0.01470 7.39332 R7 8.08520 -0.00001 0.00094 0.00018 0.00115 8.08636 R8 8.43163 0.00003 -0.00463 0.00333 -0.00131 8.43031 R9 5.30288 0.00002 0.00232 0.00123 0.00355 5.30644 R10 5.19334 -0.00018 -0.00122 -0.00023 -0.00147 5.19187 R11 5.70395 -0.00018 0.00082 -0.00856 -0.00773 5.69622 R12 8.50420 0.00000 0.00709 0.00327 0.01037 8.51457 R13 6.87372 0.00022 0.01581 0.00130 0.01712 6.89084 R14 5.31343 0.00007 0.00158 -0.00026 0.00130 5.31472 R15 8.59001 -0.00002 0.00073 -0.00175 -0.00102 8.58898 R16 7.31636 0.00006 0.00643 -0.00116 0.00527 7.32164 R17 5.40791 0.00019 0.00027 0.00416 0.00443 5.41234 R18 7.30648 0.00010 0.00543 0.00064 0.00607 7.31255 R19 8.47882 0.00020 0.01523 0.00365 0.01889 8.49771 R20 5.25895 0.00005 0.00072 -0.00118 -0.00045 5.25850 R21 8.72595 -0.00007 -0.01194 -0.00332 -0.01529 8.71066 R22 8.73093 -0.00003 -0.01406 -0.00432 -0.01841 8.71252 R23 8.54594 0.00003 0.00358 -0.00322 0.00035 8.54628 R24 7.15159 0.00000 0.00097 0.00010 0.00105 7.15263 R25 5.19134 0.00008 -0.00019 -0.00075 -0.00093 5.19042 R26 7.46972 -0.00001 0.00135 -0.00250 -0.00113 7.46859 R27 5.26550 0.00008 -0.00082 0.00288 0.00205 5.26756 R28 8.16805 0.00008 0.01113 0.00084 0.01199 8.18004 R29 7.43459 0.00016 0.00681 -0.00002 0.00678 7.44137 R30 5.08300 -0.00022 -0.00589 0.00112 -0.00480 5.07821 R31 5.34480 0.00006 -0.00229 0.00017 -0.00212 5.34267 R32 5.09762 0.00005 -0.00216 0.00096 -0.00121 5.09642 R33 8.03029 0.00010 0.00703 0.00223 0.00926 8.03956 R34 5.32282 0.00016 -0.00146 0.00245 0.00101 5.32383 R35 7.15925 0.00020 0.00527 -0.00060 0.00470 7.16395 R36 5.09234 0.00014 0.00207 -0.00057 0.00152 5.09385 R37 8.47675 0.00006 -0.00515 0.00131 -0.00386 8.47289 R38 5.31951 0.00019 -0.00030 0.00414 0.00384 5.32335 R39 8.50333 0.00013 0.01146 0.00398 0.01547 8.51880 R40 5.34432 0.00003 -0.00202 -0.00055 -0.00258 5.34175 R41 8.05347 -0.00001 -0.00416 -0.00072 -0.00491 8.04857 R42 5.35828 -0.00025 -0.00363 -0.00298 -0.00662 5.35166 R43 8.50247 0.00015 0.01347 0.00335 0.01683 8.51930 R44 8.05752 -0.00007 -0.00652 -0.00288 -0.00938 8.04814 R45 8.04088 0.00005 0.00513 0.00167 0.00679 8.04767 R46 8.07745 -0.00002 -0.00234 0.00038 -0.00197 8.07548 R47 5.17824 0.00020 0.00297 -0.00009 0.00291 5.18115 R48 5.27551 -0.00013 -0.00317 -0.00187 -0.00502 5.27049 R49 5.26921 0.00001 -0.00064 -0.00120 -0.00182 5.26739 R50 7.09008 0.00008 0.00685 0.00529 0.01212 7.10220 R51 5.18155 0.00011 0.00937 0.00232 0.01172 5.19327 R52 8.75984 -0.00006 -0.01537 -0.00304 -0.01842 8.74142 R53 8.51727 -0.00001 0.01079 -0.00146 0.00931 8.52658 R54 7.45587 0.00007 0.00223 -0.00273 -0.00051 7.45536 R55 8.17527 0.00011 0.00750 0.00243 0.00994 8.18521 R56 5.27208 0.00007 0.00008 0.00073 0.00078 5.27286 R57 7.44431 0.00005 -0.01083 -0.00130 -0.01218 7.43214 R58 5.10115 0.00005 -0.00217 0.00151 -0.00065 5.10049 R59 5.31724 -0.00003 -0.00114 0.00105 -0.00012 5.31711 R60 6.88200 0.00002 0.00327 -0.00155 0.00171 6.88371 R61 5.09279 -0.00027 -0.00115 -0.00328 -0.00444 5.08836 R62 7.47093 -0.00017 -0.01761 -0.01198 -0.02958 7.44135 R63 5.09555 0.00010 0.00088 0.00174 0.00262 5.09817 R64 5.08717 0.00022 0.00108 0.00128 0.00238 5.08955 R65 5.29755 0.00002 0.00116 -0.00198 -0.00081 5.29675 R66 8.54897 -0.00010 0.00884 -0.00292 0.00590 8.55488 R67 5.19756 -0.00022 0.00066 -0.00013 0.00056 5.19812 R68 7.10823 -0.00004 0.00039 0.00315 0.00353 7.11177 R69 7.14471 0.00000 0.00511 0.00168 0.00681 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-0.75891 D1767 -1.73078 -0.00004 -0.00236 -0.00109 -0.00342 -1.73420 D1768 -1.93672 -0.00004 -0.00761 -0.00150 -0.00908 -1.94580 D1769 -1.22519 -0.00002 -0.00384 -0.00116 -0.00497 -1.23016 D1770 2.92666 0.00000 -0.00285 -0.00198 -0.00484 2.92183 D1771 -3.10261 -0.00003 -0.00030 -0.00064 -0.00092 -3.10353 D1772 0.96707 -0.00001 -0.00379 -0.00039 -0.00420 0.96287 D1773 -0.00701 -0.00001 -0.00483 -0.00058 -0.00541 -0.01242 D1774 -0.21295 -0.00001 -0.01008 -0.00099 -0.01106 -0.22401 D1775 0.49858 0.00001 -0.00631 -0.00065 -0.00695 0.49162 D1776 -1.63275 0.00003 -0.00532 -0.00147 -0.00682 -1.63958 D1777 -1.37884 -0.00001 -0.00277 -0.00013 -0.00290 -1.38175 D1778 1.45858 -0.00004 -0.00662 -0.00048 -0.00713 1.45145 D1779 0.48450 -0.00004 -0.00766 -0.00067 -0.00834 0.47616 D1780 0.27856 -0.00004 -0.01291 -0.00108 -0.01400 0.26456 D1781 0.99009 -0.00002 -0.00914 -0.00073 -0.00989 0.98020 D1782 -1.14124 0.00000 -0.00815 -0.00156 -0.00975 -1.15100 D1783 -0.88733 -0.00003 -0.00561 -0.00022 -0.00584 -0.89317 D1784 0.52699 -0.00004 -0.00684 -0.00207 -0.00890 0.51810 D1785 -0.44709 -0.00004 -0.00788 -0.00226 -0.01011 -0.45719 D1786 -0.65302 -0.00004 -0.01313 -0.00268 -0.01577 -0.66879 D1787 0.05850 -0.00002 -0.00936 -0.00233 -0.01165 0.04685 D1788 -2.07283 0.00000 -0.00837 -0.00316 -0.01152 -2.08435 D1789 -1.81892 -0.00003 -0.00582 -0.00181 -0.00760 -1.82652 D1790 0.01337 0.00001 0.00367 0.00019 0.00386 0.01723 D1791 -0.48770 -0.00003 0.00420 -0.00013 0.00407 -0.48363 D1792 0.22153 0.00002 0.00724 0.00045 0.00769 0.22923 D1793 1.38251 0.00000 0.00186 -0.00002 0.00185 1.38436 D1794 1.63408 -0.00002 0.00415 0.00071 0.00487 1.63895 D1795 -0.95611 0.00000 0.00221 -0.00019 0.00203 -0.95409 D1796 0.46115 0.00002 0.00625 0.00145 0.00768 0.46883 D1797 -0.03992 -0.00002 0.00678 0.00113 0.00789 -0.03203 D1798 0.66931 0.00003 0.00982 0.00171 0.01152 0.68083 D1799 1.83029 0.00001 0.00444 0.00124 0.00567 1.83596 D1800 2.08186 -0.00001 0.00674 0.00196 0.00869 2.09055 D1801 -0.50834 0.00000 0.00479 0.00107 0.00585 -0.50249 D1802 -0.47720 0.00000 0.00534 0.00008 0.00543 -0.47177 D1803 -0.97827 -0.00004 0.00587 -0.00024 0.00564 -0.97263 D1804 -0.26904 0.00001 0.00891 0.00034 0.00926 -0.25978 D1805 0.89194 -0.00001 0.00354 -0.00013 0.00342 0.89536 D1806 1.14351 -0.00003 0.00583 0.00060 0.00644 1.14995 D1807 -1.44669 -0.00001 0.00388 -0.00030 0.00360 -1.44309 D1808 1.73637 -0.00003 -0.00118 0.00037 -0.00082 1.73555 D1809 1.23530 -0.00008 -0.00064 0.00005 -0.00061 1.23469 D1810 1.94453 -0.00003 0.00239 0.00063 0.00301 1.94754 D1811 3.10551 -0.00004 -0.00298 0.00016 -0.00283 3.10268 D1812 -2.92611 -0.00007 -0.00069 0.00089 0.00019 -2.92592 D1813 0.76688 -0.00005 -0.00263 -0.00001 -0.00265 0.76423 D1814 1.54771 0.00000 -0.00043 -0.00003 -0.00047 1.54724 D1815 1.04664 -0.00004 0.00010 -0.00036 -0.00027 1.04638 D1816 1.75588 0.00001 0.00314 0.00022 0.00336 1.75923 D1817 2.91686 -0.00001 -0.00224 -0.00025 -0.00249 2.91437 D1818 -3.11476 -0.00003 0.00005 0.00048 0.00053 -3.11423 D1819 0.57823 -0.00001 -0.00189 -0.00042 -0.00231 0.57592 D1820 1.82026 0.00004 0.00098 0.00014 0.00113 1.82139 D1821 1.23695 0.00001 0.00122 -0.00068 0.00055 1.23750 D1822 -0.19038 0.00008 0.00732 0.00440 0.01163 -0.17875 D1823 0.00001 0.00001 0.00137 0.00019 0.00157 0.00158 D1824 0.60323 -0.00001 -0.00424 -0.00152 -0.00576 0.59747 D1825 0.01992 -0.00003 -0.00400 -0.00235 -0.00634 0.01359 D1826 -1.40741 0.00003 0.00209 0.00273 0.00474 -1.40267 D1827 -1.21702 -0.00003 -0.00386 -0.00148 -0.00532 -1.22234 D1828 0.00147 0.00004 -0.00062 -0.00032 -0.00094 0.00053 D1829 -0.58184 0.00002 -0.00038 -0.00114 -0.00151 -0.58336 D1830 -2.00918 0.00008 0.00571 0.00394 0.00957 -1.99961 D1831 -1.81879 0.00002 -0.00024 -0.00027 -0.00050 -1.81928 D1832 2.02191 -0.00004 0.00534 -0.00205 0.00335 2.02525 D1833 1.43859 -0.00006 0.00557 -0.00287 0.00277 1.44137 D1834 0.01126 0.00000 0.01167 0.00221 0.01385 0.02511 D1835 0.20165 -0.00006 0.00572 -0.00200 0.00379 0.20544 D1836 1.93737 -0.00005 -0.00280 -0.00174 -0.00453 1.93284 D1837 0.11389 0.00001 0.00109 -0.00005 0.00103 0.11493 D1838 -0.37119 -0.00002 -0.00045 -0.00039 -0.00084 -0.37202 D1839 1.67738 0.00001 0.00132 0.00018 0.00149 1.67887 D1840 1.82322 0.00001 0.00150 0.00190 0.00340 1.82661 D1841 0.50404 0.00001 0.00082 -0.00014 0.00067 0.50472 D1842 -0.15528 0.00005 0.00130 -0.00006 0.00122 -0.15406 D1843 -0.64036 0.00003 -0.00024 -0.00041 -0.00065 -0.64101 D1844 1.40821 0.00005 0.00152 0.00016 0.00168 1.40989 D1845 1.55405 0.00006 0.00170 0.00188 0.00358 1.55763 D1846 0.23488 0.00006 0.00103 -0.00016 0.00086 0.23573 D1847 -0.93765 0.00000 0.00048 0.00071 0.00119 -0.93646 D1848 -1.42273 -0.00002 -0.00105 0.00037 -0.00068 -1.42341 D1849 0.62583 0.00000 0.00071 0.00094 0.00165 0.62749 D1850 0.77167 0.00000 0.00089 0.00266 0.00356 0.77523 D1851 -0.54750 0.00000 0.00022 0.00062 0.00083 -0.54667 D1852 1.83042 -0.00005 -0.00368 0.00039 -0.00330 1.82713 D1853 1.34534 -0.00008 -0.00521 0.00005 -0.00517 1.34018 D1854 -2.88928 -0.00005 -0.00345 0.00062 -0.00284 -2.89211 D1855 -2.74344 -0.00005 -0.00327 0.00234 -0.00093 -2.74437 D1856 2.22058 -0.00005 -0.00394 0.00029 -0.00366 2.21692 D1857 0.49950 0.00000 0.00193 -0.00023 0.00169 0.50119 D1858 1.38214 0.00003 0.00240 -0.00013 0.00227 1.38440 D1859 -0.00178 -0.00005 -0.00033 -0.00020 -0.00054 -0.00232 D1860 2.19127 0.00005 0.00231 -0.00024 0.00207 2.19335 D1861 -0.88342 -0.00002 0.00036 -0.00033 0.00003 -0.88339 D1862 -0.00078 0.00001 0.00083 -0.00023 0.00061 -0.00018 D1863 -1.38470 -0.00007 -0.00189 -0.00030 -0.00220 -1.38690 D1864 0.80836 0.00003 0.00075 -0.00034 0.00041 0.80877 D1865 -0.00197 -0.00003 0.00008 -0.00032 -0.00025 -0.00221 D1866 0.88067 0.00000 0.00055 -0.00022 0.00032 0.88099 D1867 -0.50324 -0.00007 -0.00218 -0.00029 -0.00248 -0.50573 D1868 1.68981 0.00002 0.00047 -0.00034 0.00013 1.68994 D1869 -1.69513 -0.00006 0.00159 0.00012 0.00171 -1.69342 D1870 -0.81249 -0.00003 0.00206 0.00022 0.00228 -0.81021 D1871 -2.19641 -0.00010 -0.00067 0.00015 -0.00052 -2.19693 D1872 -0.00335 -0.00001 0.00197 0.00010 0.00209 -0.00126 D1873 0.94608 0.00000 -0.00051 -0.00055 -0.00107 0.94502 D1874 0.14374 -0.00005 -0.00236 0.00051 -0.00183 0.14190 D1875 -0.10776 -0.00002 -0.00268 -0.00050 -0.00318 -0.11094 D1876 -1.81764 0.00007 -0.00077 -0.00114 -0.00192 -1.81955 D1877 1.42322 0.00006 0.00126 0.00040 0.00164 1.42486 D1878 0.62087 0.00001 -0.00058 0.00146 0.00087 0.62174 D1879 0.36937 0.00004 -0.00091 0.00045 -0.00047 0.36890 D1880 -1.34050 0.00012 0.00100 -0.00020 0.00079 -1.33971 D1881 0.54973 0.00000 0.00216 -0.00121 0.00095 0.55068 D1882 -0.25261 -0.00006 0.00031 -0.00015 0.00019 -0.25243 D1883 -0.50412 -0.00002 -0.00001 -0.00116 -0.00116 -0.50528 D1884 -2.21399 0.00006 0.00190 -0.00180 0.00010 -2.21388 D1885 -0.77541 0.00001 0.00181 -0.00207 -0.00025 -0.77567 D1886 -1.57776 -0.00005 -0.00003 -0.00101 -0.00102 -1.57878 D1887 -1.82926 -0.00001 -0.00036 -0.00202 -0.00237 -1.83163 D1888 2.74405 0.00007 0.00155 -0.00266 -0.00110 2.74295 D1889 -0.62431 0.00000 0.00100 -0.00081 0.00018 -0.62413 D1890 -1.42666 -0.00006 -0.00085 0.00025 -0.00058 -1.42724 D1891 -1.67816 -0.00002 -0.00117 -0.00076 -0.00193 -1.68009 D1892 2.89515 0.00006 0.00074 -0.00140 -0.00067 2.89449 D1893 1.43415 0.00001 0.00270 -0.00020 0.00250 1.43664 D1894 -0.01745 0.00000 -0.00239 -0.00005 -0.00244 -0.01989 D1895 0.47637 0.00005 -0.00214 0.00077 -0.00138 0.47500 D1896 -0.24308 0.00002 -0.00001 0.00083 0.00083 -0.24225 D1897 0.94510 0.00001 0.00005 0.00052 0.00056 0.94565 D1898 -1.64234 0.00004 -0.00250 -0.00109 -0.00359 -1.64593 D1899 -1.38799 -0.00002 -0.00073 -0.00005 -0.00078 -1.38877 D1900 -1.53865 0.00000 -0.00150 -0.00084 -0.00235 -1.54099 D1901 -1.04483 0.00005 -0.00125 -0.00002 -0.00128 -1.04611 D1902 -1.76428 0.00002 0.00088 0.00004 0.00093 -1.76335 D1903 -0.57610 0.00001 0.00094 -0.00028 0.00066 -0.57545 D1904 3.11964 0.00004 -0.00161 -0.00188 -0.00349 3.11615 D1905 -2.90919 -0.00002 0.00016 -0.00085 -0.00069 -2.90988 D1906 -1.71951 -0.00005 -0.00054 -0.00115 -0.00169 -1.72121 D1907 -1.22570 0.00001 -0.00029 -0.00034 -0.00063 -1.22632 D1908 -1.94514 -0.00003 0.00184 -0.00028 0.00158 -1.94357 D1909 -0.75697 -0.00003 0.00190 -0.00059 0.00131 -0.75566 D1910 2.93878 0.00000 -0.00065 -0.00220 -0.00284 2.93594 D1911 -3.09006 -0.00006 0.00112 -0.00116 -0.00004 -3.09009 D1912 -0.47041 0.00000 -0.00333 0.00039 -0.00295 -0.47335 D1913 0.02341 0.00005 -0.00308 0.00120 -0.00188 0.02153 D1914 -0.69604 0.00002 -0.00095 0.00126 0.00032 -0.69571 D1915 0.49213 0.00001 -0.00089 0.00095 0.00005 0.49219 D1916 -2.09530 0.00004 -0.00343 -0.00066 -0.00409 -2.09939 D1917 -1.84095 -0.00002 -0.00167 0.00038 -0.00129 -1.84224 D1918 0.46657 -0.00001 -0.00472 0.00072 -0.00400 0.46258 D1919 0.96039 0.00005 -0.00447 0.00154 -0.00293 0.95746 D1920 0.24094 0.00002 -0.00233 0.00160 -0.00072 0.24022 D1921 1.42911 0.00001 -0.00228 0.00129 -0.00100 1.42812 D1922 -1.15832 0.00004 -0.00482 -0.00032 -0.00514 -1.16346 D1923 -0.90397 -0.00002 -0.00306 0.00072 -0.00234 -0.90631 D1924 -0.95775 0.00001 0.00105 -0.00004 0.00102 -0.95673 D1925 0.23870 -0.00002 0.00246 -0.00074 0.00172 0.24043 D1926 -0.47841 -0.00002 0.00059 -0.00012 0.00048 -0.47793 D1927 0.01433 0.00000 0.00202 0.00020 0.00222 0.01655 D1928 1.38321 -0.00001 0.00115 0.00019 0.00135 1.38455 D1929 1.64103 0.00003 0.00190 0.00037 0.00228 1.64331 D1930 -0.49905 0.00001 0.00056 0.00030 0.00086 -0.49819 D1931 0.69741 -0.00002 0.00197 -0.00041 0.00156 0.69897 D1932 -0.01971 -0.00001 0.00010 0.00022 0.00031 -0.01939 D1933 0.47303 0.00000 0.00153 0.00053 0.00206 0.47509 D1934 1.84191 -0.00001 0.00066 0.00052 0.00118 1.84309 D1935 2.09973 0.00003 0.00141 0.00070 0.00212 2.10185 D1936 -1.43583 -0.00001 0.00179 -0.00100 0.00079 -1.43503 D1937 -0.23937 -0.00004 0.00320 -0.00171 0.00150 -0.23788 D1938 -0.95649 -0.00004 0.00133 -0.00108 0.00025 -0.95624 D1939 -0.46375 -0.00002 0.00276 -0.00077 0.00199 -0.46175 D1940 0.90513 -0.00003 0.00189 -0.00078 0.00112 0.90625 D1941 1.16295 0.00001 0.00264 -0.00060 0.00205 1.16501 D1942 0.57285 0.00000 -0.00126 0.00050 -0.00076 0.57209 D1943 1.76931 -0.00003 0.00015 -0.00021 -0.00006 1.76925 D1944 1.05220 -0.00003 -0.00172 0.00042 -0.00131 1.05089 D1945 1.54494 -0.00001 -0.00029 0.00073 0.00043 1.54537 D1946 2.91381 -0.00002 -0.00116 0.00072 -0.00044 2.91338 D1947 -3.11155 0.00002 -0.00041 0.00090 0.00049 -3.11105 D1948 0.75197 0.00000 -0.00135 0.00030 -0.00105 0.75092 D1949 1.94843 -0.00003 0.00006 -0.00041 -0.00034 1.94808 D1950 1.23131 -0.00002 -0.00180 0.00022 -0.00159 1.22972 D1951 1.72405 -0.00001 -0.00038 0.00053 0.00015 1.72420 D1952 3.09293 -0.00002 -0.00125 0.00052 -0.00072 3.09221 D1953 -2.93243 0.00002 -0.00049 0.00070 0.00021 -2.93222 D1954 0.74284 -0.00004 -0.00394 0.00058 -0.00336 0.73948 D1955 1.41149 -0.00004 -0.00331 -0.00002 -0.00332 1.40817 D1956 0.80412 0.00001 -0.00188 0.00104 -0.00084 0.80328 D1957 1.47277 0.00000 -0.00125 0.00045 -0.00080 1.47198 D1958 -0.47039 0.00002 -0.00252 0.00001 -0.00251 -0.47290 D1959 0.19827 0.00001 -0.00189 -0.00058 -0.00247 0.19579 D1960 -1.12345 -0.00001 -0.00182 -0.00056 -0.00237 -1.12582 D1961 -0.45479 -0.00001 -0.00119 -0.00116 -0.00233 -0.45713 D1962 -0.81461 0.00000 -0.00380 0.00001 -0.00379 -0.81840 D1963 -0.14596 -0.00001 -0.00317 -0.00058 -0.00375 -0.14971 D1964 -1.56474 0.00000 -0.00266 0.00068 -0.00199 -1.56673 D1965 -0.89609 -0.00001 -0.00203 0.00008 -0.00195 -0.89804 D1966 -1.54743 0.00004 0.00164 -0.00055 0.00108 -1.54635 D1967 -1.83637 0.00002 0.00227 -0.00048 0.00179 -1.83458 D1968 -0.96009 0.00003 0.00190 -0.00033 0.00157 -0.95852 D1969 0.20435 -0.00001 0.00038 -0.00055 -0.00017 0.20418 D1970 0.87961 0.00004 0.00004 -0.00054 -0.00050 0.87911 D1971 -0.27262 0.00005 0.00286 0.00082 0.00367 -0.26895 D1972 -0.56156 0.00002 0.00349 0.00090 0.00438 -0.55718 D1973 0.31472 0.00003 0.00312 0.00104 0.00416 0.31888 D1974 1.47916 -0.00001 0.00161 0.00082 0.00242 1.48158 D1975 2.15442 0.00004 0.00126 0.00083 0.00209 2.15651 D1976 -1.31392 0.00003 0.00082 -0.00039 0.00043 -1.31349 D1977 -1.60285 0.00001 0.00145 -0.00032 0.00114 -1.60172 D1978 -0.72657 0.00001 0.00109 -0.00017 0.00092 -0.72566 D1979 0.43787 -0.00003 -0.00043 -0.00039 -0.00083 0.43704 D1980 1.11313 0.00002 -0.00078 -0.00038 -0.00116 1.11197 D1981 0.77456 0.00007 0.00309 0.00072 0.00380 0.77836 D1982 0.48562 0.00005 0.00372 0.00079 0.00451 0.49013 D1983 1.36190 0.00005 0.00336 0.00094 0.00429 1.36619 D1984 2.52635 0.00001 0.00184 0.00072 0.00255 2.52889 D1985 -3.08158 0.00006 0.00149 0.00073 0.00221 -3.07937 D1986 0.28487 0.00003 0.00085 -0.00016 0.00068 0.28555 D1987 -0.00407 0.00001 0.00148 -0.00008 0.00139 -0.00268 D1988 0.87221 0.00002 0.00111 0.00006 0.00117 0.87338 D1989 2.03665 -0.00002 -0.00041 -0.00016 -0.00057 2.03608 D1990 2.71191 0.00003 -0.00075 -0.00015 -0.00090 2.71101 D1991 -2.71470 0.00002 0.00347 -0.00039 0.00309 -2.71161 D1992 -1.50245 0.00002 0.00065 0.00055 0.00119 -1.50126 D1993 -3.05365 -0.00002 0.00036 -0.00078 -0.00040 -3.05405 D1994 1.84660 -0.00001 0.00493 -0.00101 0.00394 1.85054 D1995 -1.55567 -0.00002 -0.00230 0.00091 -0.00137 -1.55703 D1996 0.77131 -0.00004 -0.00019 -0.00060 -0.00079 0.77053 D1997 3.14146 -0.00001 0.00040 -0.00009 0.00032 -3.14141 D1998 2.39105 -0.00002 -0.00090 0.00031 -0.00059 2.39046 D1999 1.55717 -0.00004 -0.00055 -0.00009 -0.00063 1.55653 D2000 1.56039 -0.00004 -0.00287 -0.00054 -0.00342 1.55698 D2001 0.00854 -0.00001 0.00015 -0.00092 -0.00077 0.00777 D2002 2.37869 0.00002 0.00075 -0.00041 0.00034 2.37903 D2003 1.62828 0.00001 -0.00056 -0.00001 -0.00058 1.62771 D2004 0.79440 -0.00001 -0.00020 -0.00042 -0.00062 0.79378 D2005 0.79762 -0.00001 -0.00253 -0.00086 -0.00340 0.79423 D2006 -2.37597 -0.00002 -0.00041 -0.00055 -0.00095 -2.37692 D2007 -0.00582 0.00001 0.00019 -0.00004 0.00016 -0.00566 D2008 -0.75623 0.00000 -0.00111 0.00036 -0.00076 -0.75699 D2009 -1.59011 -0.00002 -0.00076 -0.00005 -0.00080 -1.59091 D2010 -1.58689 -0.00002 -0.00308 -0.00049 -0.00358 -1.59047 D2011 -1.61478 -0.00004 -0.00108 -0.00080 -0.00188 -1.61665 D2012 0.75537 0.00000 -0.00049 -0.00029 -0.00077 0.75460 D2013 0.00496 -0.00001 -0.00179 0.00010 -0.00169 0.00328 D2014 -0.82892 -0.00003 -0.00144 -0.00030 -0.00173 -0.83065 D2015 -0.82570 -0.00003 -0.00376 -0.00074 -0.00451 -0.83020 D2016 -0.77402 -0.00003 0.00048 -0.00180 -0.00131 -0.77533 D2017 1.59612 0.00001 0.00108 -0.00129 -0.00020 1.59592 D2018 0.84572 -0.00001 -0.00022 -0.00089 -0.00111 0.84460 D2019 0.01183 -0.00002 0.00013 -0.00130 -0.00116 0.01068 D2020 0.01506 -0.00002 -0.00219 -0.00174 -0.00394 0.01112 D2021 -0.76839 -0.00004 -0.00100 -0.00138 -0.00238 -0.77076 D2022 1.60176 0.00000 -0.00040 -0.00087 -0.00127 1.60049 D2023 0.85135 -0.00001 -0.00171 -0.00047 -0.00218 0.84917 D2024 0.01747 -0.00003 -0.00135 -0.00088 -0.00222 0.01524 D2025 0.02070 -0.00003 -0.00368 -0.00132 -0.00501 0.01569 D2026 -0.79804 0.00001 0.00260 0.00013 0.00272 -0.79532 D2027 0.20465 -0.00001 -0.00060 -0.00086 -0.00145 0.20320 D2028 3.00791 0.00000 0.00159 0.00019 0.00178 3.00969 D2029 -2.39489 0.00001 0.00431 0.00042 0.00473 -2.39016 D2030 -1.47423 0.00001 0.00388 0.00042 0.00429 -1.46994 D2031 -1.47742 0.00002 0.00587 0.00078 0.00665 -1.47078 D2032 0.81310 -0.00003 -0.00625 -0.00256 -0.00878 0.80432 D2033 2.41814 -0.00002 -0.00193 -0.00046 -0.00240 2.41573 D2034 1.21837 -0.00001 -0.00209 -0.00087 -0.00297 1.21540 D2035 0.00825 0.00002 0.00254 0.00079 0.00332 0.01157 D2036 1.01094 -0.00001 -0.00065 -0.00020 -0.00084 1.01009 D2037 -2.46899 0.00000 0.00153 0.00085 0.00238 -2.46661 D2038 -1.58860 0.00002 0.00425 0.00108 0.00533 -1.58327 D2039 -0.66795 0.00002 0.00382 0.00108 0.00490 -0.66305 D2040 -0.67113 0.00002 0.00581 0.00144 0.00725 -0.66389 D2041 1.61939 -0.00003 -0.00630 -0.00190 -0.00818 1.61121 D2042 -3.05876 -0.00002 -0.00199 0.00020 -0.00180 -3.06056 D2043 2.02466 -0.00001 -0.00215 -0.00021 -0.00237 2.02229 D2044 2.57935 0.00001 0.00103 0.00044 0.00146 2.58082 D2045 -2.70115 -0.00002 -0.00217 -0.00055 -0.00270 -2.70385 D2046 0.10211 0.00000 0.00002 0.00050 0.00052 0.10264 D2047 0.98250 0.00001 0.00274 0.00073 0.00347 0.98597 D2048 1.90316 0.00001 0.00230 0.00073 0.00304 1.90620 D2049 1.89997 0.00001 0.00430 0.00109 0.00539 1.90536 D2050 -2.09269 -0.00003 -0.00782 -0.00225 -0.01003 -2.10273 D2051 -0.48766 -0.00002 -0.00350 -0.00015 -0.00366 -0.49132 D2052 -1.68742 -0.00001 -0.00366 -0.00056 -0.00423 -1.69165 D2053 1.75709 0.00001 0.00200 0.00030 0.00230 1.75939 D2054 2.75978 -0.00002 -0.00119 -0.00069 -0.00187 2.75791 D2055 -0.72015 0.00000 0.00100 0.00036 0.00135 -0.71879 D2056 0.16024 0.00001 0.00371 0.00059 0.00430 0.16454 D2057 1.08090 0.00001 0.00328 0.00059 0.00387 1.08477 D2058 1.07771 0.00001 0.00527 0.00095 0.00622 1.08393 D2059 -2.91495 -0.00004 -0.00684 -0.00239 -0.00920 -2.92416 D2060 -1.30992 -0.00002 -0.00252 -0.00029 -0.00283 -1.31275 D2061 -2.50968 -0.00001 -0.00269 -0.00070 -0.00340 -2.51308 D2062 0.84172 0.00005 0.00189 0.00196 0.00384 0.84556 D2063 1.84441 0.00002 -0.00130 0.00097 -0.00032 1.84409 D2064 -1.63551 0.00003 0.00088 0.00202 0.00290 -1.63262 D2065 -0.75513 0.00005 0.00360 0.00225 0.00585 -0.74928 D2066 0.16553 0.00005 0.00317 0.00224 0.00541 0.17094 D2067 0.16234 0.00005 0.00516 0.00261 0.00777 0.17011 D2068 2.45287 0.00000 -0.00695 -0.00073 -0.00766 2.44521 D2069 -2.22529 0.00001 -0.00264 0.00137 -0.00128 -2.22657 D2070 2.85814 0.00003 -0.00280 0.00096 -0.00185 2.85628 D2071 -0.80547 0.00000 -0.00113 0.00003 -0.00109 -0.80656 D2072 -2.57511 0.00000 0.00228 0.00014 0.00242 -2.57269 D2073 2.90547 0.00001 0.00302 0.00043 0.00345 2.90892 D2074 -1.62706 0.00002 0.00006 0.00037 0.00043 -1.62664 D2075 -0.00596 0.00000 -0.00131 0.00059 -0.00072 -0.00667 D2076 -1.77560 0.00000 0.00210 0.00070 0.00280 -1.77281 D2077 -2.57820 0.00001 0.00284 0.00099 0.00383 -2.57438 D2078 -0.82756 0.00002 -0.00012 0.00093 0.00080 -0.82675 D2079 2.56603 0.00000 -0.00268 0.00031 -0.00237 2.56366 D2080 0.79638 0.00000 0.00073 0.00042 0.00115 0.79753 D2081 -0.00622 0.00001 0.00147 0.00070 0.00218 -0.00404 D2082 1.74443 0.00002 -0.00149 0.00064 -0.00085 1.74358 D2083 1.76365 0.00000 -0.00140 0.00028 -0.00112 1.76253 D2084 -0.00600 0.00000 0.00201 0.00038 0.00239 -0.00361 D2085 -0.80860 0.00001 0.00275 0.00067 0.00342 -0.80518 D2086 0.94205 0.00002 -0.00021 0.00061 0.00040 0.94245 D2087 0.80891 0.00003 -0.00259 0.00173 -0.00086 0.80804 D2088 -0.96074 0.00003 0.00082 0.00184 0.00265 -0.95809 D2089 -1.76334 0.00004 0.00156 0.00212 0.00368 -1.75966 D2090 -0.01269 0.00005 -0.00140 0.00206 0.00065 -0.01204 D2091 -0.52141 0.00001 0.00117 -0.00002 0.00114 -0.52027 D2092 -1.67373 0.00002 0.00160 -0.00016 0.00143 -1.67230 D2093 -2.72725 0.00004 0.00004 -0.00030 -0.00027 -2.72752 D2094 -1.49398 -0.00004 0.00262 -0.00089 0.00173 -1.49224 D2095 2.90845 0.00000 0.00116 -0.00028 0.00088 2.90933 D2096 -0.00761 -0.00001 0.00038 0.00038 0.00076 -0.00685 D2097 -1.15993 -0.00001 0.00081 0.00025 0.00105 -1.15888 D2098 -2.21345 0.00002 -0.00075 0.00011 -0.00065 -2.21410 D2099 -0.98018 -0.00006 0.00184 -0.00048 0.00135 -0.97882 D2100 -2.86094 -0.00002 0.00037 0.00013 0.00050 -2.86044 D2101 2.85439 0.00000 -0.00019 0.00030 0.00011 2.85450 D2102 1.70208 0.00000 0.00024 0.00016 0.00040 1.70248 D2103 0.64856 0.00002 -0.00132 0.00002 -0.00130 0.64725 D2104 1.88183 -0.00005 0.00127 -0.00057 0.00070 1.88253 D2105 0.00107 -0.00002 -0.00020 0.00005 -0.00015 0.00092 D2106 2.20255 0.00000 0.00040 0.00013 0.00053 2.20308 D2107 1.05024 0.00000 0.00083 0.00000 0.00082 1.05106 D2108 -0.00328 0.00002 -0.00073 -0.00014 -0.00088 -0.00416 D2109 1.22999 -0.00005 0.00186 -0.00073 0.00112 1.23111 D2110 -0.65077 -0.00002 0.00039 -0.00012 0.00027 -0.65050 D2111 0.93084 0.00008 -0.00106 0.00524 0.00422 0.93506 D2112 -0.22147 0.00008 -0.00064 0.00510 0.00451 -0.21696 D2113 -1.27499 0.00010 -0.00220 0.00496 0.00281 -1.27218 D2114 -0.04172 0.00003 0.00039 0.00437 0.00481 -0.03691 D2115 -1.92248 0.00006 -0.00107 0.00498 0.00396 -1.91852 D2116 1.14142 0.00001 0.00107 0.00096 0.00203 1.14345 D2117 -0.01090 0.00001 0.00150 0.00083 0.00232 -0.00858 D2118 -1.06441 0.00004 -0.00006 0.00069 0.00062 -1.06380 D2119 0.16886 -0.00004 0.00253 0.00010 0.00262 0.17148 D2120 -1.71190 0.00000 0.00106 0.00071 0.00177 -1.71014 D2121 1.56455 -0.00001 0.00180 0.00014 0.00195 1.56650 D2122 -0.28617 -0.00001 -0.00303 0.00008 -0.00295 -0.28913 D2123 -1.08648 -0.00002 -0.00304 -0.00046 -0.00350 -1.08998 D2124 -1.93892 0.00000 -0.00204 -0.00095 -0.00299 -1.94191 D2125 -1.73983 -0.00002 -0.00132 -0.00021 -0.00153 -1.74136 D2126 -1.15190 -0.00006 -0.01033 -0.00022 -0.01054 -1.16244 D2127 0.05591 -0.00004 -0.00389 -0.00070 -0.00460 0.05132 D2128 1.07163 0.00003 -0.00380 -0.00035 -0.00414 1.06749 D2129 0.60289 0.00001 -0.00152 0.00078 -0.00073 0.60216 D2130 -0.19741 0.00000 -0.00152 0.00024 -0.00128 -0.19869 D2131 -1.04986 0.00002 -0.00052 -0.00025 -0.00077 -1.05063 D2132 -0.85076 0.00001 0.00020 0.00049 0.00069 -0.85007 D2133 -0.26284 -0.00004 -0.00881 0.00048 -0.00832 -0.27116 D2134 0.94498 -0.00002 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D2152 0.47388 0.00000 -0.00131 -0.00068 -0.00199 0.47189 D2153 0.89989 0.00001 0.00017 -0.00038 -0.00022 0.89966 D2154 0.18296 0.00001 0.00405 0.00069 0.00474 0.18770 D2155 1.03957 -0.00001 0.00279 0.00061 0.00339 1.04296 D2156 -0.94343 0.00001 0.00228 0.00086 0.00311 -0.94032 D2157 -1.96625 0.00000 0.00168 0.00181 0.00348 -1.96277 D2158 0.84099 0.00000 0.00215 -0.00013 0.00201 0.84301 D2159 -0.77837 0.00000 0.00535 -0.00013 0.00522 -0.77314 D2160 0.07824 -0.00003 0.00409 -0.00021 0.00388 0.08212 D2161 -1.90476 0.00000 0.00358 0.00004 0.00360 -1.90116 D2162 -2.92758 -0.00002 0.00298 0.00099 0.00397 -2.92361 D2163 -0.12034 -0.00001 0.00345 -0.00095 0.00250 -0.11783 D2164 1.07616 0.00000 0.00275 0.00100 0.00376 1.07991 D2165 1.93277 -0.00002 0.00149 0.00092 0.00241 1.93518 D2166 -0.05023 0.00000 0.00098 0.00117 0.00213 -0.04810 D2167 -1.07305 -0.00001 0.00038 0.00212 0.00250 -1.07055 D2168 1.73419 -0.00001 0.00085 0.00018 0.00103 1.73522 D2169 0.91730 0.00001 0.00261 0.00052 0.00313 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0.00000 0.00186 0.00049 0.00235 1.05207 D2854 -0.17113 0.00000 -0.00137 0.00064 -0.00073 -0.17186 D2855 0.00337 -0.00003 0.00031 -0.00002 0.00029 0.00366 D2856 -2.20103 -0.00002 0.00023 -0.00021 0.00002 -2.20101 D2857 0.64679 -0.00003 0.00168 0.00086 0.00254 0.64932 D2858 -0.00256 0.00001 0.00190 0.00034 0.00225 -0.00032 D2859 -1.22341 0.00001 -0.00133 0.00049 -0.00084 -1.22425 D2860 -1.04891 -0.00002 0.00035 -0.00017 0.00018 -1.04873 D2861 -2.85121 0.00000 -0.00016 -0.00039 -0.00054 -2.85175 D2862 -0.00340 0.00000 0.00129 0.00069 0.00197 -0.00142 D2863 -0.65275 0.00004 0.00151 0.00017 0.00168 -0.65107 D2864 -1.87359 0.00003 -0.00172 0.00032 -0.00140 -1.87499 D2865 -1.69909 0.00001 -0.00004 -0.00034 -0.00038 -1.69947 D2866 -0.96196 0.00000 -0.00502 0.00066 -0.00435 -0.96632 D2867 1.88585 0.00000 -0.00357 0.00173 -0.00184 1.88402 D2868 1.23651 0.00003 -0.00335 0.00122 -0.00213 1.23437 D2869 0.01566 0.00003 -0.00658 0.00137 -0.00522 0.01044 D2870 0.19016 0.00000 -0.00490 0.00071 -0.00420 0.18596 D2871 1.78192 0.00006 -0.00069 -0.00037 -0.00105 1.78088 D2872 0.18132 0.00001 -0.00246 0.00105 -0.00142 0.17990 D2873 -0.48631 0.00000 -0.00398 0.00097 -0.00302 -0.48933 D2874 1.47487 0.00000 -0.00148 -0.00015 -0.00163 1.47324 D2875 0.80724 -0.00002 -0.00300 -0.00023 -0.00323 0.80400 D2876 -0.15481 0.00000 -0.00194 0.00000 -0.00194 -0.15675 D2877 -0.82245 -0.00002 -0.00345 -0.00009 -0.00354 -0.82599 D2878 -0.46596 -0.00004 -0.00049 -0.00013 -0.00060 -0.46656 D2879 -1.13359 -0.00005 -0.00200 -0.00021 -0.00220 -1.13580 D2880 -0.89495 -0.00001 -0.00217 -0.00020 -0.00238 -0.89733 D2881 -1.56259 -0.00002 -0.00369 -0.00029 -0.00398 -1.56656 D2882 1.78855 -0.00001 -0.00172 0.00061 -0.00111 1.78744 D2883 1.12092 -0.00002 -0.00323 0.00053 -0.00271 1.11821 D2884 -1.50572 0.00003 -0.00011 0.00132 0.00122 -1.50450 D2885 -0.00252 0.00002 -0.00080 0.00054 -0.00026 -0.00277 D2886 0.78429 0.00001 -0.00110 0.00028 -0.00081 0.78347 D2887 1.62302 0.00002 0.00026 0.00054 0.00081 1.62382 D2888 0.78468 0.00001 -0.00187 0.00110 -0.00076 0.78392 D2889 2.37948 0.00003 0.00017 0.00103 0.00120 2.38069 D2890 -0.78956 0.00002 -0.00005 0.00023 0.00019 -0.78938 D2891 -0.00276 0.00001 -0.00034 -0.00004 -0.00037 -0.00313 D2892 0.83597 0.00001 0.00102 0.00022 0.00125 0.83722 D2893 -0.00236 0.00001 -0.00111 0.00078 -0.00032 -0.00268 D2894 1.59244 0.00003 0.00093 0.00071 0.00165 1.59408 D2895 -1.62484 0.00000 -0.00009 -0.00024 -0.00033 -1.62517 D2896 -0.83803 -0.00001 -0.00038 -0.00051 -0.00089 -0.83892 D2897 0.00070 -0.00001 0.00098 -0.00025 0.00073 0.00143 D2898 -0.83763 -0.00001 -0.00115 0.00031 -0.00084 -0.83847 D2899 0.75716 0.00001 0.00088 0.00024 0.00113 0.75829 D2900 -0.78856 0.00002 0.00062 0.00016 0.00079 -0.78778 D2901 -0.00176 0.00001 0.00033 -0.00010 0.00023 -0.00153 D2902 0.83697 0.00002 0.00169 0.00016 0.00185 0.83882 D2903 -0.00136 0.00001 -0.00044 0.00072 0.00028 -0.00108 D2904 1.59344 0.00003 0.00159 0.00065 0.00225 1.59568 D2905 -2.37961 0.00003 -0.00061 -0.00062 -0.00122 -2.38083 D2906 -1.59280 0.00002 -0.00090 -0.00089 -0.00178 -1.59458 D2907 -0.75407 0.00002 0.00046 -0.00063 -0.00016 -0.75423 D2908 -1.59240 0.00002 -0.00167 -0.00006 -0.00173 -1.59413 D2909 0.00239 0.00004 0.00036 -0.00013 0.00024 0.00263 D2910 -0.19531 0.00000 0.00405 0.00057 0.00462 -0.19069 D2911 -1.47578 0.00001 0.00284 0.00058 0.00342 -1.47236 D2912 0.90071 -0.00002 0.00330 0.00015 0.00347 0.90418 D2913 0.45887 0.00001 0.00225 0.00109 0.00336 0.46223 D2914 0.14916 0.00001 0.00390 0.00062 0.00454 0.15369 D2915 -1.78837 -0.00002 0.00305 -0.00008 0.00298 -1.78539 D2916 0.47082 -0.00005 0.00489 0.00064 0.00555 0.47636 D2917 -0.80965 -0.00004 0.00368 0.00065 0.00435 -0.80531 D2918 1.56684 -0.00007 0.00414 0.00022 0.00439 1.57123 D2919 1.12500 -0.00004 0.00309 0.00115 0.00428 1.12928 D2920 0.81528 -0.00004 0.00474 0.00069 0.00546 0.82074 D2921 -1.12224 -0.00007 0.00389 -0.00001 0.00390 -1.11834 D2922 1.57225 -0.00005 0.00035 -0.00089 -0.00055 1.57169 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.025839 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-5.162221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.163327 -3.511322 2.299709 2 34 0 1.442749 -4.208083 2.293928 3 48 0 1.467428 -2.536770 4.550301 4 48 0 1.246760 -2.633495 0.051033 5 34 0 4.291757 -2.688863 4.861649 6 34 0 5.446787 -2.736056 0.056025 7 48 0 4.147228 -0.089324 4.196116 8 48 0 4.868853 0.030997 0.005141 9 34 0 1.413589 0.265959 4.777403 10 34 0 2.051863 0.029675 -0.000270 11 48 0 1.229018 1.397412 2.286838 12 34 0 5.420997 1.450022 2.386718 13 48 0 4.121642 3.766979 1.908873 14 34 0 5.420941 1.365930 -2.430682 15 34 0 1.393962 4.132754 2.494413 16 48 0 1.235897 1.309652 -2.338084 17 48 0 1.446552 5.230101 -0.084233 18 34 0 1.397951 4.040038 -2.630015 19 34 0 4.279111 5.559917 -0.093850 20 48 0 4.127087 3.698821 -2.028328 21 48 0 4.154232 -0.238251 -4.184472 22 34 0 1.420079 0.099323 -4.791361 23 48 0 1.478702 -2.700554 -4.465017 24 34 0 4.309682 -2.865691 -4.750046 25 48 0 4.167052 -3.585323 -2.160805 26 34 0 1.439545 -4.278814 -2.139822 27 48 0 -1.546613 -3.908711 2.539172 28 34 0 -4.353538 -4.292257 2.416670 29 48 0 -4.232714 -2.355143 4.211786 30 48 0 -4.533942 -2.875219 0.044484 31 34 0 -1.334835 -2.828360 5.065353 32 34 0 -1.540583 -2.607014 0.047470 33 48 0 -1.536929 -0.100778 4.667935 34 48 0 -2.179090 0.011987 0.000653 35 34 0 -4.356234 0.195746 4.907761 36 34 0 -5.004192 -0.015121 -0.006717 37 48 0 -4.557463 1.460544 2.453224 38 34 0 -1.560591 1.348131 2.250724 39 48 0 -1.569923 4.154222 2.103071 40 34 0 -1.550101 1.262308 -2.292871 41 34 0 -4.385812 4.224316 2.478946 42 48 0 -4.543729 1.371165 -2.519571 43 48 0 -4.255845 4.814414 -0.099234 44 34 0 -4.368898 4.131049 -2.654955 45 34 0 -1.378773 5.798182 -0.102869 46 48 0 -1.557413 4.079434 -2.257250 47 48 0 -1.525138 -0.271893 -4.657672 48 34 0 -4.341317 0.008172 -4.925150 49 48 0 -4.218456 -2.517182 -4.131369 50 34 0 -1.324304 -3.007407 -4.956858 51 48 0 -1.523296 -4.004115 -2.389144 52 34 0 -4.333218 -4.380536 -2.266048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055525 0.0049850 0.0049756 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9063.4824959231 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94720349 A.U. after 9 cycles Convg = 0.6344D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65892. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000295641 0.000074106 0.000139809 2 34 0.000189587 0.000226222 0.000814046 3 48 -0.000215816 -0.000001499 -0.000189350 4 48 0.000189808 -0.000066355 -0.000307479 5 34 -0.000169744 0.000094265 -0.000462707 6 34 -0.000139882 -0.000247285 -0.000127749 7 48 0.000204076 -0.000140149 0.000143522 8 48 -0.000163196 0.000038450 -0.001060412 9 34 0.000446177 -0.000015453 0.000122433 10 34 0.000230396 0.000144627 0.000393941 11 48 -0.000861056 -0.000091683 -0.000028327 12 34 0.000104024 0.000253551 -0.000100272 13 48 -0.000250291 0.000242156 -0.000237953 14 34 0.000406744 -0.000090705 -0.000255861 15 34 0.000060925 -0.000435344 0.000003776 16 48 0.000512775 -0.000471498 -0.000190517 17 48 -0.000354594 0.000321412 0.000209784 18 34 -0.000208623 -0.000309568 -0.000013248 19 34 0.000186044 -0.000184163 0.000175680 20 48 0.000061284 -0.000065206 -0.000023264 21 48 -0.000589761 -0.000077116 0.000414922 22 34 -0.000435482 -0.000146480 -0.000469397 23 48 0.000385367 0.000100708 -0.000268545 24 34 0.000409039 0.000379979 0.000132072 25 48 -0.000046409 0.000098489 0.000192778 26 34 -0.000183857 0.000193380 0.000080986 27 48 0.000007905 0.000117300 -0.000848287 28 34 -0.000105296 0.000170186 0.000162469 29 48 0.000529652 0.000295856 -0.000135911 30 48 0.000008512 -0.000384091 -0.000060214 31 34 0.000015687 0.000491486 0.000647753 32 34 0.000214428 -0.000672802 -0.000113824 33 48 -0.000466754 -0.000077279 0.000213139 34 48 -0.000284883 -0.000484848 0.001751760 35 34 -0.000361544 -0.000426449 -0.000073942 36 34 -0.000014675 0.000077338 -0.000189843 37 48 0.000656686 0.000205057 -0.000256244 38 34 0.000579486 0.000083261 -0.000422669 39 48 0.000048220 0.000249682 0.000244412 40 34 -0.000234148 0.000901321 -0.000026852 41 34 -0.000393253 -0.000080214 0.000071853 42 48 -0.000559015 0.000500622 -0.000291013 43 48 0.000030109 -0.000131959 -0.000073669 44 34 0.000195850 -0.000301957 0.000086160 45 34 -0.000323956 -0.000404184 -0.000199101 46 48 0.000135621 -0.000118301 0.000014279 47 48 0.000148212 -0.000213347 0.000340731 48 34 0.000346890 -0.000694194 0.000037865 49 48 -0.000017385 0.001440076 -0.000309750 50 34 0.000145605 -0.000208896 0.000382088 51 48 -0.000423983 0.000524667 -0.000418435 52 34 0.000058855 -0.000683173 0.000378579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751760 RMS 0.000371616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000365110 RMS 0.000030934 Search for a local minimum. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 55 56 57 DE= -1.51D-04 DEPred=-5.16D-05 R= 2.92D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D+00 6.8351D-01 Trust test= 2.92D+00 RLast= 2.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00115 0.00318 0.00441 0.00743 0.00801 Eigenvalues --- 0.00902 0.01026 0.01160 0.01254 0.01274 Eigenvalues --- 0.01412 0.01424 0.01474 0.01550 0.01637 Eigenvalues --- 0.01731 0.01774 0.01860 0.01889 0.01934 Eigenvalues --- 0.02013 0.02032 0.02119 0.02218 0.02249 Eigenvalues --- 0.02268 0.02315 0.02383 0.02428 0.02505 Eigenvalues --- 0.02561 0.02580 0.02650 0.02725 0.02781 Eigenvalues --- 0.02791 0.02910 0.02930 0.03108 0.03125 Eigenvalues --- 0.03357 0.03380 0.03421 0.03505 0.03514 Eigenvalues --- 0.03584 0.03632 0.03720 0.03728 0.03825 Eigenvalues --- 0.03868 0.03872 0.03908 0.04033 0.04264 Eigenvalues --- 0.04381 0.04509 0.04557 0.04674 0.04692 Eigenvalues --- 0.04808 0.04939 0.05033 0.05080 0.05174 Eigenvalues --- 0.05329 0.05477 0.05668 0.05843 0.05931 Eigenvalues --- 0.06222 0.06249 0.06370 0.06581 0.06753 Eigenvalues --- 0.07078 0.07556 0.07776 0.08467 0.09402 Eigenvalues --- 0.10916 0.11326 0.12324 0.12618 0.12986 Eigenvalues --- 0.13140 0.13752 0.13969 0.14368 0.14492 Eigenvalues --- 0.15016 0.15108 0.15397 0.15915 0.16043 Eigenvalues --- 0.16420 0.16791 0.17074 0.17173 0.17368 Eigenvalues --- 0.18092 0.18341 0.18576 0.18840 0.19153 Eigenvalues --- 0.19456 0.19654 0.19987 0.20465 0.20528 Eigenvalues --- 0.20931 0.21192 0.21521 0.21810 0.21997 Eigenvalues --- 0.22099 0.22237 0.22714 0.23006 0.23379 Eigenvalues --- 0.23877 0.24190 0.24417 0.24543 0.24772 Eigenvalues --- 0.25060 0.25302 0.25571 0.26091 0.26504 Eigenvalues --- 0.26547 0.26847 0.27215 0.27539 0.28031 Eigenvalues --- 0.28436 0.28864 0.28971 0.29083 0.29416 Eigenvalues --- 0.29594 0.29903 0.30039 0.30815 0.31112 Eigenvalues --- 0.31437 0.31982 0.33951 0.34551 0.48403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.47644465D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17857 -1.38015 -0.25074 0.72994 -0.27761 Iteration 1 RMS(Cart)= 0.00149193 RMS(Int)= 0.00002272 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00002113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.30709 0.00019 0.00907 0.00065 0.00970 5.31679 R2 6.88721 0.00001 0.00024 -0.00483 -0.00465 6.88257 R3 7.15443 0.00006 -0.00025 -0.00378 -0.00412 7.15031 R4 5.09051 -0.00009 0.00336 -0.00025 0.00319 5.09371 R5 5.09961 0.00004 0.00223 0.00050 0.00279 5.10239 R6 7.39332 -0.00001 0.00397 0.00027 0.00413 7.39745 R7 8.08636 -0.00001 -0.00208 -0.00063 -0.00269 8.08367 R8 8.43031 0.00003 0.00088 0.00042 0.00127 8.43158 R9 5.30644 -0.00007 0.00181 -0.00102 0.00082 5.30725 R10 5.19187 -0.00012 -0.00293 -0.00132 -0.00422 5.18765 R11 5.69622 -0.00016 -0.01659 -0.00972 -0.02631 5.66991 R12 8.51457 -0.00004 0.00705 0.00035 0.00737 8.52194 R13 6.89084 0.00007 0.01201 -0.00168 0.01034 6.90118 R14 5.31472 0.00005 0.00220 0.00046 0.00265 5.31737 R15 8.58898 -0.00007 -0.00420 -0.00210 -0.00630 8.58268 R16 7.32164 -0.00001 0.00138 -0.00200 -0.00063 7.32100 R17 5.41234 0.00010 0.00606 0.00063 0.00667 5.41900 R18 7.31255 0.00001 0.00678 -0.00122 0.00554 7.31808 R19 8.49771 0.00015 0.01531 0.00196 0.01727 8.51498 R20 5.25850 0.00003 -0.00080 -0.00042 -0.00123 5.25727 R21 8.71066 -0.00006 -0.01320 -0.00305 -0.01629 8.69437 R22 8.71252 -0.00004 -0.01614 -0.00348 -0.01966 8.69286 R23 8.54628 0.00000 -0.00200 -0.00022 -0.00224 8.54405 R24 7.15263 -0.00003 0.00299 -0.00134 0.00170 7.15433 R25 5.19042 0.00005 -0.00213 0.00015 -0.00195 5.18846 R26 7.46859 -0.00005 -0.00306 -0.00198 -0.00505 7.46354 R27 5.26756 0.00003 0.00285 -0.00059 0.00222 5.26977 R28 8.18004 0.00004 0.00961 0.00192 0.01157 8.19161 R29 7.44137 0.00005 0.00743 -0.00057 0.00684 7.44821 R30 5.07821 -0.00001 -0.00408 -0.00106 -0.00506 5.07315 R31 5.34267 0.00010 -0.00232 0.00026 -0.00208 5.34060 R32 5.09642 0.00009 -0.00032 -0.00040 -0.00073 5.09568 R33 8.03956 0.00004 0.00268 0.00076 0.00340 8.04296 R34 5.32383 0.00013 0.00100 -0.00037 0.00068 5.32451 R35 7.16395 0.00007 0.00430 -0.00227 0.00208 7.16603 R36 5.09385 0.00014 -0.00083 0.00025 -0.00058 5.09327 R37 8.47289 0.00000 -0.00150 -0.00130 -0.00282 8.47007 R38 5.32335 0.00023 0.00623 0.00112 0.00736 5.33071 R39 8.51880 0.00011 0.01267 0.00221 0.01489 8.53369 R40 5.34175 0.00007 -0.00220 0.00012 -0.00209 5.33966 R41 8.04857 -0.00002 -0.00518 -0.00003 -0.00525 8.04331 R42 5.35166 -0.00011 -0.00577 -0.00074 -0.00654 5.34512 R43 8.51930 0.00010 0.01409 0.00306 0.01715 8.53645 R44 8.04814 -0.00004 -0.00842 0.00038 -0.00804 8.04010 R45 8.04767 0.00007 0.00296 0.00058 0.00349 8.05115 R46 8.07548 -0.00003 -0.00463 -0.00145 -0.00609 8.06939 R47 5.18115 0.00010 0.00018 0.00080 0.00103 5.18217 R48 5.27049 -0.00011 -0.00521 -0.00119 -0.00640 5.26408 R49 5.26739 -0.00004 -0.00298 -0.00065 -0.00363 5.26377 R50 7.10220 0.00007 0.01299 0.00042 0.01336 7.11556 R51 5.19327 -0.00016 0.00759 -0.00038 0.00719 5.20047 R52 8.74142 -0.00003 -0.01468 -0.00259 -0.01730 8.72412 R53 8.52658 -0.00004 0.00792 0.00111 0.00902 8.53560 R54 7.45536 0.00003 0.00102 -0.00136 -0.00033 7.45503 R55 8.18521 0.00008 0.01058 0.00136 0.01198 8.19718 R56 5.27286 -0.00004 0.00186 -0.00074 0.00110 5.27396 R57 7.43214 0.00003 -0.00402 -0.00197 -0.00597 7.42617 R58 5.10049 -0.00002 -0.00012 -0.00061 -0.00073 5.09976 R59 5.31711 0.00005 0.00231 0.00058 0.00285 5.31996 R60 6.88371 0.00004 0.00535 -0.00120 0.00417 6.88788 R61 5.08836 -0.00014 -0.00762 0.00022 -0.00741 5.08094 R62 7.44135 -0.00007 -0.02839 -0.00255 -0.03099 7.41036 R63 5.09817 0.00000 0.00169 -0.00005 0.00163 5.09981 R64 5.08955 0.00023 0.00248 0.00109 0.00355 5.09310 R65 5.29675 0.00013 -0.00057 0.00130 0.00076 5.29751 R66 8.55488 -0.00010 0.00403 0.00006 0.00410 8.55897 R67 5.19812 -0.00021 -0.00115 -0.00202 -0.00315 5.19497 R68 7.11177 -0.00001 0.00578 -0.00105 0.00471 7.11648 R69 7.15152 -0.00001 0.00921 -0.00154 0.00768 7.15920 R70 5.18122 0.00020 -0.00069 0.00045 -0.00020 5.18102 R71 8.59037 -0.00007 -0.01148 -0.00250 -0.01398 8.57639 R72 8.19709 0.00010 0.00665 0.00093 0.00763 8.20473 R73 5.26623 0.00008 0.00096 -0.00009 0.00085 5.26708 R74 7.43525 0.00001 -0.00012 -0.00160 -0.00170 7.43355 R75 7.44108 0.00004 0.00426 -0.00182 0.00245 7.44353 R76 5.31131 0.00000 -0.00340 0.00037 -0.00300 5.30831 R77 6.89416 -0.00001 0.00150 -0.00263 -0.00105 6.89311 R78 7.32886 0.00001 -0.00521 -0.00156 -0.00676 7.32210 R79 5.44606 -0.00009 -0.00817 -0.00161 -0.00977 5.43629 R80 7.33590 -0.00006 -0.00226 -0.00293 -0.00516 7.33073 R81 5.32039 0.00000 0.00175 0.00008 0.00183 5.32222 R82 5.08087 0.00006 -0.00207 0.00146 -0.00060 5.08027 R83 8.48279 -0.00001 -0.00208 -0.00283 -0.00493 8.47786 R84 5.33086 -0.00012 0.00158 -0.00069 0.00096 5.33182 R85 6.89170 -0.00004 0.00923 -0.00047 0.00880 6.90050 R86 5.08736 -0.00035 -0.00465 -0.00062 -0.00527 5.08209 R87 7.39129 -0.00008 -0.00527 -0.00064 -0.00593 7.38536 R88 5.32797 -0.00017 -0.00052 -0.00099 -0.00150 5.32647 R89 6.89671 -0.00005 0.01128 -0.00041 0.01088 6.90758 R90 5.31110 -0.00008 0.00006 -0.00036 -0.00029 5.31080 R91 7.30876 0.00002 0.00062 -0.00138 -0.00076 7.30801 R92 5.40901 0.00011 0.00372 0.00023 0.00396 5.41297 R93 7.32388 -0.00003 -0.00300 -0.00199 -0.00498 7.31890 R94 5.08557 0.00001 -0.00545 0.00028 -0.00517 5.08040 R95 5.31838 0.00000 -0.00068 -0.00076 -0.00140 5.31698 R96 5.35861 0.00011 0.00264 0.00017 0.00281 5.36142 R97 6.66148 0.00005 0.00572 0.00002 0.00573 6.66721 R98 7.60969 0.00002 0.00840 0.00171 0.01007 7.61975 R99 5.20742 -0.00005 0.00087 -0.00013 0.00071 5.20813 R100 5.31246 -0.00014 0.00009 -0.00172 -0.00162 5.31084 R101 8.24408 -0.00008 0.00029 -0.00147 -0.00122 8.24286 R102 8.90700 -0.00007 -0.00352 -0.00019 -0.00366 8.90334 R103 9.31502 0.00005 0.00350 0.00133 0.00482 9.31983 R104 4.99598 0.00007 0.00075 -0.00013 0.00061 4.99659 R105 5.23280 -0.00011 0.00065 -0.00046 0.00017 5.23297 R106 7.95654 0.00003 0.00025 0.00051 0.00075 7.95729 R107 5.77843 -0.00015 -0.00011 -0.00347 -0.00356 5.77486 R108 6.69654 -0.00011 -0.00303 -0.00249 -0.00551 6.69103 R109 5.00213 -0.00027 -0.00267 -0.00105 -0.00373 4.99839 R110 7.96323 -0.00006 0.00113 -0.00059 0.00053 7.96376 R111 5.67929 0.00003 0.00459 -0.00051 0.00411 5.68340 R112 7.04115 -0.00003 -0.01115 -0.00348 -0.01465 7.02650 R113 5.47822 0.00000 0.00306 0.00107 0.00413 5.48236 R114 9.37301 0.00003 0.00939 0.00160 0.01097 9.38398 R115 9.37393 0.00005 0.00839 0.00090 0.00927 9.38320 R116 7.94258 0.00015 -0.00157 0.00051 -0.00099 7.94159 R117 7.62029 0.00009 -0.00060 0.00011 -0.00051 7.61978 R118 5.22496 0.00001 0.00196 -0.00018 0.00177 5.22673 R119 5.22279 -0.00019 0.00908 -0.00269 0.00638 5.22917 R120 5.09492 0.00012 0.00116 0.00043 0.00161 5.09653 R121 5.30784 0.00001 -0.00416 0.00159 -0.00256 5.30527 R122 8.90552 -0.00004 -0.00260 -0.00016 -0.00276 8.90276 R123 5.37624 -0.00006 -0.00253 -0.00222 -0.00474 5.37150 R124 7.66826 -0.00005 -0.00717 -0.00421 -0.01141 7.65685 R125 5.32581 -0.00010 -0.00614 -0.00051 -0.00665 5.31916 R126 9.38885 -0.00003 -0.01114 -0.00112 -0.01227 9.37658 R127 5.33893 -0.00011 -0.00553 -0.00270 -0.00823 5.33070 R128 7.01241 0.00000 -0.00117 -0.00458 -0.00572 7.00668 R129 5.08145 0.00018 -0.00181 0.00029 -0.00149 5.07995 R130 8.85339 -0.00003 0.00654 0.00143 0.00802 8.86142 R131 5.07742 0.00025 0.00344 0.00117 0.00462 5.08204 R132 7.01758 0.00000 -0.00176 -0.00468 -0.00644 7.01114 R133 8.86939 -0.00004 0.00380 0.00070 0.00452 8.87391 R134 8.90545 -0.00005 -0.00278 0.00007 -0.00272 8.90273 R135 8.91788 0.00001 -0.00721 -0.00077 -0.00795 8.90992 R136 5.23183 0.00004 -0.00121 0.00027 -0.00093 5.23090 R137 5.48622 0.00004 0.00831 0.00169 0.01002 5.49624 R138 5.49265 0.00002 0.00674 0.00138 0.00814 5.50079 R139 7.63035 -0.00004 0.00232 -0.00266 -0.00034 7.63002 R140 5.23306 -0.00016 -0.00375 -0.00121 -0.00497 5.22809 R141 9.39877 0.00007 0.00759 0.00082 0.00839 9.40717 R142 7.98495 -0.00005 -0.00713 -0.00115 -0.00826 7.97670 R143 5.31011 -0.00010 0.00432 0.00027 0.00463 5.31474 R144 5.37009 0.00000 0.00364 -0.00006 0.00357 5.37366 R145 6.68124 -0.00007 -0.00020 -0.00195 -0.00214 6.67910 R146 5.21144 -0.00013 0.00318 -0.00085 0.00237 5.21380 R147 8.24106 -0.00006 0.00690 0.00067 0.00750 8.24856 R148 5.32404 -0.00020 -0.00389 -0.00106 -0.00493 5.31911 R149 5.32711 -0.00013 -0.00463 -0.00063 -0.00527 5.32184 R150 5.00407 -0.00008 -0.00175 -0.00099 -0.00279 5.00128 R151 7.97206 -0.00003 -0.00335 0.00024 -0.00308 7.96898 R152 5.23214 -0.00012 -0.00533 -0.00109 -0.00640 5.22574 R153 7.63450 -0.00003 -0.00465 -0.00272 -0.00738 7.62712 R154 7.64884 -0.00007 -0.00522 -0.00258 -0.00780 7.64104 R155 5.23885 -0.00021 -0.00253 -0.00165 -0.00422 5.23463 R156 7.97790 -0.00015 -0.00286 -0.00165 -0.00451 7.97339 R157 5.00384 -0.00008 -0.00048 -0.00082 -0.00131 5.00254 R158 6.67551 -0.00001 0.00173 -0.00046 0.00126 6.67678 R159 5.36672 0.00000 0.00336 -0.00021 0.00319 5.36990 R160 5.21899 -0.00021 0.00097 -0.00106 -0.00005 5.21894 R161 9.39122 -0.00008 -0.01214 -0.00136 -0.01352 9.37770 R162 5.37189 -0.00005 -0.00034 -0.00062 -0.00095 5.37094 R163 6.70048 -0.00023 -0.00199 -0.00238 -0.00435 6.69613 R164 5.21403 0.00000 -0.00169 -0.00034 -0.00202 5.21201 R165 8.25352 -0.00008 -0.00647 -0.00166 -0.00813 8.24539 R166 5.00781 -0.00033 -0.00033 -0.00194 -0.00233 5.00548 R167 6.68392 0.00007 0.00233 0.00016 0.00248 6.68639 R168 4.98712 0.00037 -0.00071 0.00161 0.00089 4.98800 R169 5.21858 -0.00017 -0.00182 -0.00066 -0.00249 5.21609 R170 5.36246 0.00020 0.00613 0.00116 0.00729 5.36976 A1 1.69501 0.00003 0.00508 -0.00037 0.00482 1.69983 A2 2.12975 0.00001 0.00120 0.00057 0.00179 2.13153 A3 1.78648 -0.00002 0.00093 0.00019 0.00115 1.78763 A4 1.94335 -0.00002 0.00205 0.00084 0.00291 1.94627 A5 1.56543 -0.00002 0.00066 0.00042 0.00109 1.56653 A6 0.88450 0.00004 0.00400 -0.00097 0.00314 0.88764 A7 2.47902 0.00004 0.00330 0.00128 0.00459 2.48361 A8 1.80466 0.00001 0.00329 0.00100 0.00431 1.80896 A9 2.24272 -0.00003 0.00163 0.00092 0.00258 2.24529 A10 2.13036 0.00002 0.00394 -0.00005 0.00399 2.13435 A11 1.37551 0.00004 0.00188 0.00041 0.00231 1.37782 A12 1.65282 0.00001 0.00154 0.00046 0.00202 1.65484 A13 2.31903 -0.00002 -0.00463 0.00014 -0.00456 2.31447 A14 1.82283 0.00000 -0.00229 -0.00010 -0.00241 1.82042 A15 2.84368 -0.00001 -0.00278 -0.00030 -0.00310 2.84057 A16 1.72510 0.00002 0.00032 0.00036 0.00067 1.72576 A17 2.09343 0.00000 -0.00039 -0.00009 -0.00047 2.09296 A18 1.90763 0.00002 -0.00218 0.00067 -0.00152 1.90611 A19 1.53352 0.00000 -0.00189 -0.00020 -0.00210 1.53142 A20 1.73170 0.00001 -0.00154 -0.00073 -0.00227 1.72943 A21 2.51081 0.00001 -0.00166 -0.00042 -0.00208 2.50872 A22 2.43628 0.00001 -0.00195 -0.00032 -0.00229 2.43399 A23 1.90487 0.00002 0.00042 0.00105 0.00146 1.90633 A24 2.28876 0.00001 -0.00267 -0.00007 -0.00275 2.28601 A25 1.68561 -0.00002 -0.00353 -0.00065 -0.00419 1.68142 A26 1.64617 -0.00003 -0.00333 -0.00117 -0.00450 1.64168 A27 1.97391 -0.00004 -0.00433 -0.00141 -0.00574 1.96817 A28 1.52419 0.00001 -0.00043 0.00009 -0.00034 1.52385 A29 1.67206 0.00003 -0.00113 0.00025 -0.00088 1.67117 A30 1.70063 -0.00002 -0.00088 -0.00016 -0.00104 1.69959 A31 1.57664 0.00000 -0.00158 -0.00015 -0.00173 1.57491 A32 2.43249 0.00001 -0.00116 -0.00017 -0.00133 2.43117 A33 2.50620 -0.00001 0.00138 -0.00061 0.00077 2.50697 A34 1.72238 0.00002 0.00056 -0.00026 0.00030 1.72268 A35 1.96049 0.00002 0.00071 -0.00010 0.00059 1.96108 A36 1.63906 -0.00003 0.00275 -0.00073 0.00201 1.64107 A37 0.87022 0.00001 0.00202 -0.00032 0.00169 0.87191 A38 1.57800 0.00000 -0.00168 -0.00023 -0.00193 1.57607 A39 1.69749 -0.00003 0.00066 -0.00036 0.00030 1.69779 A40 1.58077 -0.00001 -0.00333 -0.00039 -0.00372 1.57705 A41 1.48834 -0.00001 -0.00058 -0.00019 -0.00078 1.48756 A42 2.10354 -0.00001 0.00005 0.00039 0.00044 2.10398 A43 2.15335 0.00000 0.00157 0.00061 0.00218 2.15553 A44 1.85542 0.00001 -0.00048 0.00044 -0.00004 1.85538 A45 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3.11479 D1905 -2.90988 -0.00002 -0.00041 0.00005 -0.00038 -2.91025 D1906 -1.72121 -0.00005 -0.00110 -0.00060 -0.00169 -1.72290 D1907 -1.22632 0.00000 0.00059 -0.00036 0.00024 -1.22608 D1908 -1.94357 -0.00003 0.00208 0.00039 0.00248 -1.94108 D1909 -0.75566 -0.00004 0.00132 -0.00010 0.00122 -0.75444 D1910 2.93594 0.00000 -0.00134 0.00013 -0.00120 2.93473 D1911 -3.09009 -0.00007 0.00004 -0.00025 -0.00022 -3.09031 D1912 -0.47335 0.00000 -0.00262 -0.00043 -0.00305 -0.47641 D1913 0.02153 0.00005 -0.00093 -0.00019 -0.00112 0.02041 D1914 -0.69571 0.00002 0.00056 0.00056 0.00112 -0.69459 D1915 0.49219 0.00002 -0.00020 0.00007 -0.00014 0.49205 D1916 -2.09939 0.00006 -0.00287 0.00030 -0.00256 -2.10196 D1917 -1.84224 -0.00001 -0.00148 -0.00008 -0.00158 -1.84382 D1918 0.46258 0.00001 -0.00279 -0.00041 -0.00320 0.45937 D1919 0.95746 0.00006 -0.00110 -0.00017 -0.00127 0.95619 D1920 0.24022 0.00003 0.00038 0.00058 0.00097 0.24119 D1921 1.42812 0.00002 -0.00038 0.00009 -0.00029 1.42783 D1922 -1.16346 0.00007 -0.00304 0.00032 -0.00272 -1.16618 D1923 -0.90631 0.00000 -0.00166 -0.00006 -0.00173 -0.90804 D1924 -0.95673 0.00001 0.00040 0.00004 0.00046 -0.95627 D1925 0.24043 -0.00001 -0.00013 0.00007 -0.00006 0.24037 D1926 -0.47793 -0.00002 -0.00053 -0.00016 -0.00069 -0.47862 D1927 0.01655 0.00000 0.00160 0.00039 0.00200 0.01855 D1928 1.38455 -0.00002 0.00086 -0.00005 0.00084 1.38539 D1929 1.64331 0.00001 0.00246 0.00031 0.00277 1.64608 D1930 -0.49819 0.00001 0.00157 -0.00019 0.00138 -0.49681 D1931 0.69897 -0.00001 0.00103 -0.00017 0.00086 0.69983 D1932 -0.01939 -0.00002 0.00063 -0.00040 0.00024 -0.01916 D1933 0.47509 0.00000 0.00276 0.00016 0.00292 0.47801 D1934 1.84309 -0.00002 0.00203 -0.00028 0.00176 1.84485 D1935 2.10185 0.00001 0.00362 0.00008 0.00369 2.10554 D1936 -1.43503 -0.00001 0.00045 -0.00026 0.00019 -1.43484 D1937 -0.23788 -0.00004 -0.00008 -0.00024 -0.00033 -0.23820 D1938 -0.95624 -0.00005 -0.00048 -0.00047 -0.00095 -0.95719 D1939 -0.46175 -0.00002 0.00165 0.00009 0.00173 -0.46002 D1940 0.90625 -0.00004 0.00091 -0.00035 0.00057 0.90682 D1941 1.16501 -0.00002 0.00251 0.00001 0.00250 1.16751 D1942 0.57209 0.00000 -0.00116 -0.00027 -0.00142 0.57067 D1943 1.76925 -0.00002 -0.00169 -0.00025 -0.00194 1.76731 D1944 1.05089 -0.00003 -0.00210 -0.00048 -0.00257 1.04832 D1945 1.54537 -0.00001 0.00004 0.00008 0.00012 1.54549 D1946 2.91338 -0.00003 -0.00070 -0.00036 -0.00104 2.91233 D1947 -3.11105 0.00000 0.00089 0.00000 0.00089 -3.11016 D1948 0.75092 0.00001 -0.00159 -0.00009 -0.00166 0.74927 D1949 1.94808 -0.00002 -0.00212 -0.00007 -0.00218 1.94591 D1950 1.22972 -0.00002 -0.00252 -0.00029 -0.00280 1.22692 D1951 1.72420 0.00000 -0.00039 0.00026 -0.00012 1.72409 D1952 3.09221 -0.00002 -0.00112 -0.00018 -0.00128 3.09093 D1953 -2.93222 0.00001 0.00047 0.00018 0.00065 -2.93157 D1954 0.73948 -0.00002 -0.00190 -0.00085 -0.00276 0.73672 D1955 1.40817 -0.00002 -0.00216 -0.00086 -0.00304 1.40514 D1956 0.80328 0.00000 -0.00011 -0.00038 -0.00049 0.80279 D1957 1.47198 0.00001 -0.00037 -0.00039 -0.00076 1.47121 D1958 -0.47290 0.00001 -0.00170 -0.00080 -0.00251 -0.47541 D1959 0.19579 0.00001 -0.00196 -0.00082 -0.00278 0.19301 D1960 -1.12582 -0.00003 -0.00253 -0.00068 -0.00321 -1.12903 D1961 -0.45713 -0.00002 -0.00279 -0.00069 -0.00348 -0.46061 D1962 -0.81840 -0.00001 -0.00263 -0.00094 -0.00357 -0.82197 D1963 -0.14971 -0.00001 -0.00288 -0.00095 -0.00385 -0.15355 D1964 -1.56673 0.00000 -0.00116 -0.00037 -0.00154 -1.56827 D1965 -0.89804 0.00000 -0.00142 -0.00038 -0.00181 -0.89985 D1966 -1.54635 0.00003 0.00023 -0.00025 -0.00002 -1.54637 D1967 -1.83458 0.00001 0.00073 0.00032 0.00106 -1.83352 D1968 -0.95852 0.00002 0.00080 0.00014 0.00095 -0.95757 D1969 0.20418 -0.00003 -0.00111 -0.00058 -0.00167 0.20251 D1970 0.87911 0.00004 0.00010 -0.00007 0.00004 0.87915 D1971 -0.26895 0.00003 0.00275 0.00017 0.00292 -0.26603 D1972 -0.55718 0.00001 0.00325 0.00075 0.00400 -0.55318 D1973 0.31888 0.00002 0.00333 0.00057 0.00389 0.32277 D1974 1.48158 -0.00003 0.00142 -0.00015 0.00126 1.48285 D1975 2.15651 0.00004 0.00263 0.00036 0.00298 2.15949 D1976 -1.31349 0.00002 -0.00025 -0.00033 -0.00058 -1.31407 D1977 -1.60172 0.00000 0.00025 0.00025 0.00050 -1.60122 D1978 -0.72566 0.00001 0.00032 0.00007 0.00039 -0.72527 D1979 0.43704 -0.00005 -0.00159 -0.00065 -0.00224 0.43481 D1980 1.11197 0.00002 -0.00038 -0.00014 -0.00052 1.11145 D1981 0.77836 0.00002 0.00281 -0.00005 0.00275 0.78111 D1982 0.49013 0.00000 0.00331 0.00052 0.00382 0.49395 D1983 1.36619 0.00001 0.00339 0.00035 0.00372 1.36991 D1984 2.52889 -0.00004 0.00148 -0.00038 0.00109 2.52998 D1985 -3.07937 0.00003 0.00269 0.00013 0.00281 -3.07656 D1986 0.28555 0.00003 0.00028 -0.00014 0.00013 0.28568 D1987 -0.00268 0.00001 0.00078 0.00043 0.00121 -0.00148 D1988 0.87338 0.00002 0.00085 0.00026 0.00110 0.87448 D1989 2.03608 -0.00003 -0.00106 -0.00047 -0.00153 2.03455 D1990 2.71101 0.00003 0.00015 0.00004 0.00019 2.71120 D1991 -2.71161 -0.00004 0.00166 -0.00030 0.00136 -2.71025 D1992 -1.50126 -0.00001 0.00105 0.00014 0.00117 -1.50009 D1993 -3.05405 -0.00004 -0.00197 0.00018 -0.00178 -3.05583 D1994 1.85054 -0.00002 0.00133 0.00074 0.00207 1.85261 D1995 -1.55703 -0.00001 -0.00174 0.00047 -0.00127 -1.55830 D1996 0.77053 -0.00002 -0.00166 -0.00016 -0.00181 0.76871 D1997 -3.14141 0.00001 0.00081 0.00008 0.00089 -3.14051 D1998 2.39046 -0.00001 -0.00014 -0.00057 -0.00071 2.38974 D1999 1.55653 -0.00003 -0.00149 -0.00012 -0.00160 1.55493 D2000 1.55698 -0.00002 -0.00334 -0.00073 -0.00407 1.55290 D2001 0.00777 -0.00001 -0.00169 -0.00027 -0.00195 0.00582 D2002 2.37903 0.00002 0.00078 -0.00004 0.00075 2.37978 D2003 1.62771 0.00001 -0.00017 -0.00068 -0.00085 1.62685 D2004 0.79378 -0.00002 -0.00152 -0.00023 -0.00174 0.79204 D2005 0.79423 0.00000 -0.00337 -0.00084 -0.00421 0.79001 D2006 -2.37692 0.00000 -0.00137 0.00020 -0.00116 -2.37808 D2007 -0.00566 0.00003 0.00111 0.00044 0.00155 -0.00412 D2008 -0.75699 0.00001 0.00015 -0.00021 -0.00006 -0.75704 D2009 -1.59091 -0.00001 -0.00119 0.00024 -0.00095 -1.59186 D2010 -1.59047 0.00000 -0.00304 -0.00037 -0.00342 -1.59388 D2011 -1.61665 -0.00002 -0.00246 -0.00011 -0.00257 -1.61922 D2012 0.75460 0.00000 0.00001 0.00012 0.00014 0.75474 D2013 0.00328 -0.00001 -0.00095 -0.00053 -0.00147 0.00181 D2014 -0.83065 -0.00004 -0.00229 -0.00008 -0.00236 -0.83301 D2015 -0.83020 -0.00002 -0.00414 -0.00069 -0.00483 -0.83503 D2016 -0.77533 -0.00002 -0.00265 -0.00043 -0.00306 -0.77838 D2017 1.59592 0.00001 -0.00017 -0.00019 -0.00035 1.59557 D2018 0.84460 -0.00001 -0.00113 -0.00084 -0.00196 0.84265 D2019 0.01068 -0.00003 -0.00247 -0.00039 -0.00284 0.00783 D2020 0.01112 -0.00002 -0.00432 -0.00100 -0.00532 0.00581 D2021 -0.77076 -0.00002 -0.00374 -0.00034 -0.00406 -0.77482 D2022 1.60049 0.00001 -0.00126 -0.00011 -0.00135 1.59914 D2023 0.84917 0.00000 -0.00222 -0.00075 -0.00296 0.84621 D2024 0.01524 -0.00003 -0.00356 -0.00030 -0.00385 0.01140 D2025 0.01569 -0.00001 -0.00541 -0.00091 -0.00632 0.00937 D2026 -0.79532 0.00002 0.00223 0.00031 0.00254 -0.79278 D2027 0.20320 -0.00001 -0.00157 -0.00036 -0.00191 0.20129 D2028 3.00969 0.00001 0.00129 0.00020 0.00150 3.01119 D2029 -2.39016 0.00002 0.00334 0.00120 0.00455 -2.38561 D2030 -1.46994 0.00003 0.00362 0.00066 0.00429 -1.46565 D2031 -1.47078 0.00002 0.00515 0.00121 0.00634 -1.46444 D2032 0.80432 -0.00002 -0.00791 -0.00189 -0.00975 0.79457 D2033 2.41573 -0.00001 -0.00172 -0.00121 -0.00296 2.41277 D2034 1.21540 -0.00001 -0.00227 -0.00104 -0.00332 1.21207 D2035 0.01157 0.00001 0.00308 0.00062 0.00370 0.01528 D2036 1.01009 -0.00001 -0.00072 -0.00004 -0.00075 1.00935 D2037 -2.46661 0.00000 0.00214 0.00052 0.00267 -2.46394 D2038 -1.58327 0.00001 0.00419 0.00151 0.00572 -1.57755 D2039 -0.66305 0.00002 0.00447 0.00098 0.00546 -0.65759 D2040 -0.66389 0.00001 0.00600 0.00153 0.00751 -0.65638 D2041 1.61121 -0.00003 -0.00706 -0.00158 -0.00858 1.60263 D2042 -3.06056 -0.00002 -0.00087 -0.00089 -0.00180 -3.06236 D2043 2.02229 -0.00001 -0.00142 -0.00072 -0.00216 2.02013 D2044 2.58082 0.00001 0.00186 0.00038 0.00224 2.58306 D2045 -2.70385 -0.00001 -0.00194 -0.00029 -0.00221 -2.70606 D2046 0.10264 0.00000 0.00092 0.00027 0.00120 0.10384 D2047 0.98597 0.00002 0.00297 0.00127 0.00425 0.99023 D2048 1.90620 0.00002 0.00325 0.00073 0.00399 1.91019 D2049 1.90536 0.00002 0.00478 0.00129 0.00604 1.91140 D2050 -2.10273 -0.00002 -0.00829 -0.00182 -0.01005 -2.11277 D2051 -0.49132 -0.00001 -0.00209 -0.00113 -0.00326 -0.49458 D2052 -1.69165 -0.00001 -0.00264 -0.00097 -0.00362 -1.69527 D2053 1.75939 0.00000 0.00212 0.00026 0.00237 1.76176 D2054 2.75791 -0.00002 -0.00169 -0.00041 -0.00208 2.75583 D2055 -0.71879 0.00000 0.00118 0.00016 0.00134 -0.71746 D2056 0.16454 0.00001 0.00322 0.00115 0.00439 0.16893 D2057 1.08477 0.00002 0.00351 0.00061 0.00413 1.08889 D2058 1.08393 0.00001 0.00503 0.00117 0.00618 1.09011 D2059 -2.92416 -0.00003 -0.00803 -0.00194 -0.00991 -2.93407 D2060 -1.31275 -0.00002 -0.00184 -0.00125 -0.00313 -1.31588 D2061 -2.51308 -0.00002 -0.00239 -0.00109 -0.00349 -2.51657 D2062 0.84556 0.00003 0.00444 0.00113 0.00556 0.85113 D2063 1.84409 0.00001 0.00063 0.00046 0.00111 1.84520 D2064 -1.63262 0.00003 0.00350 0.00102 0.00453 -1.62809 D2065 -0.74928 0.00004 0.00554 0.00202 0.00758 -0.74170 D2066 0.17094 0.00005 0.00583 0.00148 0.00732 0.17826 D2067 0.17011 0.00004 0.00735 0.00204 0.00937 0.17947 D2068 2.44521 0.00000 -0.00571 -0.00107 -0.00672 2.43848 D2069 -2.22657 0.00001 0.00049 -0.00039 0.00006 -2.22651 D2070 2.85628 0.00001 -0.00007 -0.00022 -0.00030 2.85598 D2071 -0.80656 0.00001 -0.00048 -0.00013 -0.00060 -0.80716 D2072 -2.57269 0.00001 0.00219 0.00047 0.00266 -2.57003 D2073 2.90892 0.00002 0.00292 0.00057 0.00350 2.91242 D2074 -1.62664 0.00002 0.00062 -0.00029 0.00034 -1.62630 D2075 -0.00667 0.00001 0.00015 0.00014 0.00029 -0.00639 D2076 -1.77281 0.00000 0.00283 0.00073 0.00355 -1.76925 D2077 -2.57438 0.00001 0.00356 0.00083 0.00439 -2.56999 D2078 -0.82675 0.00001 0.00126 -0.00003 0.00123 -0.82552 D2079 2.56366 0.00001 -0.00089 -0.00007 -0.00096 2.56271 D2080 0.79753 0.00000 0.00178 0.00053 0.00231 0.79984 D2081 -0.00404 0.00001 0.00251 0.00063 0.00314 -0.00090 D2082 1.74358 0.00001 0.00021 -0.00023 -0.00001 1.74357 D2083 1.76253 0.00000 -0.00028 -0.00007 -0.00034 1.76219 D2084 -0.00361 0.00000 0.00240 0.00053 0.00293 -0.00068 D2085 -0.80518 0.00001 0.00313 0.00063 0.00376 -0.80142 D2086 0.94245 0.00001 0.00083 -0.00023 0.00060 0.94305 D2087 0.80804 0.00003 0.00101 0.00058 0.00159 0.80963 D2088 -0.95809 0.00003 0.00369 0.00118 0.00486 -0.95323 D2089 -1.75966 0.00004 0.00442 0.00128 0.00569 -1.75397 D2090 -0.01204 0.00003 0.00211 0.00042 0.00253 -0.00950 D2091 -0.52027 0.00001 0.00156 0.00025 0.00182 -0.51846 D2092 -1.67230 0.00001 0.00122 0.00026 0.00149 -1.67080 D2093 -2.72752 0.00005 0.00086 0.00048 0.00133 -2.72619 D2094 -1.49224 -0.00004 0.00306 -0.00005 0.00302 -1.48923 D2095 2.90933 -0.00001 0.00031 0.00008 0.00039 2.90972 D2096 -0.00685 -0.00001 0.00182 0.00039 0.00221 -0.00465 D2097 -1.15888 -0.00001 0.00148 0.00040 0.00188 -1.15699 D2098 -2.21410 0.00003 0.00112 0.00062 0.00172 -2.21238 D2099 -0.97882 -0.00005 0.00332 0.00009 0.00341 -0.97542 D2100 -2.86044 -0.00003 0.00057 0.00022 0.00078 -2.85966 D2101 2.85450 -0.00001 0.00102 -0.00003 0.00099 2.85549 D2102 1.70248 -0.00001 0.00068 -0.00002 0.00067 1.70314 D2103 0.64725 0.00003 0.00032 0.00020 0.00050 0.64776 D2104 1.88253 -0.00006 0.00252 -0.00032 0.00219 1.88472 D2105 0.00092 -0.00003 -0.00024 -0.00020 -0.00043 0.00048 D2106 2.20308 -0.00001 0.00140 0.00007 0.00148 2.20456 D2107 1.05106 -0.00001 0.00107 0.00008 0.00115 1.05221 D2108 -0.00416 0.00003 0.00070 0.00030 0.00099 -0.00317 D2109 1.23111 -0.00005 0.00290 -0.00022 0.00268 1.23379 D2110 -0.65050 -0.00002 0.00015 -0.00010 0.00005 -0.65045 D2111 0.93506 0.00007 0.00856 0.00250 0.01112 0.94618 D2112 -0.21696 0.00007 0.00823 0.00251 0.01080 -0.20616 D2113 -1.27218 0.00011 0.00786 0.00273 0.01063 -1.26155 D2114 -0.03691 0.00002 0.01007 0.00220 0.01232 -0.02459 D2115 -1.91852 0.00005 0.00731 0.00233 0.00970 -1.90883 D2116 1.14345 0.00000 0.00331 0.00051 0.00380 1.14725 D2117 -0.00858 0.00000 0.00297 0.00052 0.00348 -0.00510 D2118 -1.06380 0.00004 0.00261 0.00074 0.00331 -1.06049 D2119 0.17148 -0.00004 0.00481 0.00021 0.00500 0.17648 D2120 -1.71014 -0.00001 0.00205 0.00034 0.00238 -1.70776 D2121 1.56650 0.00000 0.00193 0.00048 0.00241 1.56891 D2122 -0.28913 0.00003 -0.00100 0.00016 -0.00087 -0.29000 D2123 -1.08998 0.00001 -0.00230 -0.00037 -0.00269 -1.09267 D2124 -1.94191 0.00002 -0.00256 -0.00027 -0.00285 -1.94476 D2125 -1.74136 0.00002 -0.00106 0.00061 -0.00047 -1.74183 D2126 -1.16244 -0.00002 -0.00591 -0.00014 -0.00601 -1.16845 D2127 0.05132 -0.00001 -0.00306 -0.00030 -0.00337 0.04795 D2128 1.06749 0.00005 -0.00085 -0.00017 -0.00099 1.06650 D2129 0.60216 0.00001 0.00119 0.00015 0.00133 0.60349 D2130 -0.19869 -0.00001 -0.00010 -0.00038 -0.00049 -0.19919 D2131 -1.05063 0.00001 -0.00036 -0.00028 -0.00065 -1.05128 D2132 -0.85007 0.00000 0.00114 0.00060 0.00173 -0.84834 D2133 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2.52052 -0.00002 -0.00176 -0.00007 -0.00181 2.51871 D2818 2.02717 -0.00002 -0.00281 -0.00029 -0.00309 2.02408 D2819 1.09453 -0.00003 0.00031 0.00026 0.00056 1.09509 D2820 2.16512 -0.00004 -0.00339 -0.00055 -0.00395 2.16117 D2821 1.16154 -0.00008 0.00023 0.00001 0.00025 1.16179 D2822 -3.08385 -0.00003 -0.00038 0.00010 -0.00028 -3.08413 D2823 2.70599 -0.00002 -0.00143 -0.00012 -0.00156 2.70444 D2824 -0.19277 0.00001 -0.00329 -0.00092 -0.00423 -0.19700 D2825 0.76533 0.00003 -0.00218 -0.00078 -0.00294 0.76238 D2826 -1.04742 0.00003 -0.00239 -0.00092 -0.00333 -1.05075 D2827 -0.08933 0.00006 -0.00128 -0.00078 -0.00204 -0.09137 D2828 -0.84890 0.00003 -0.00139 0.00001 -0.00141 -0.85030 D2829 0.10920 0.00005 -0.00028 0.00014 -0.00012 0.10908 D2830 1.96125 -0.00001 -0.00159 0.00124 -0.00044 1.96081 D2831 2.91934 0.00002 -0.00048 0.00137 0.00085 2.92020 D2832 0.93639 0.00002 -0.00221 0.00018 -0.00203 0.93437 D2833 1.89449 0.00004 -0.00110 0.00032 -0.00074 1.89375 D2834 -0.18486 -0.00001 -0.00302 -0.00014 -0.00315 -0.18800 D2835 -1.46937 0.00000 -0.00198 -0.00025 -0.00224 -1.47161 D2836 0.15338 0.00001 0.00069 0.00046 0.00115 0.15453 D2837 0.46650 0.00004 -0.00150 0.00025 -0.00126 0.46524 D2838 -1.78577 0.00004 -0.00124 0.00000 -0.00126 -1.78703 D2839 0.89807 0.00001 -0.00098 -0.00015 -0.00114 0.89694 D2840 0.47793 -0.00004 -0.00207 -0.00059 -0.00265 0.47529 D2841 -0.80659 -0.00003 -0.00103 -0.00070 -0.00174 -0.80832 D2842 0.81616 -0.00002 0.00164 0.00001 0.00165 0.81782 D2843 1.12929 0.00001 -0.00055 -0.00020 -0.00076 1.12853 D2844 -1.12298 0.00000 -0.00029 -0.00046 -0.00076 -1.12375 D2845 1.56086 -0.00003 -0.00003 -0.00061 -0.00064 1.56022 D2846 0.00190 -0.00001 -0.00122 -0.00008 -0.00129 0.00061 D2847 2.85223 -0.00003 0.00075 -0.00009 0.00066 2.85289 D2848 2.20259 0.00003 0.00031 0.00014 0.00047 2.20306 D2849 0.97866 0.00002 -0.00394 0.00000 -0.00396 0.97471 D2850 1.15418 -0.00001 -0.00136 -0.00021 -0.00158 1.15260 D2851 -1.14862 -0.00002 -0.00069 -0.00008 -0.00076 -1.14938 D2852 1.70171 -0.00004 0.00128 -0.00009 0.00119 1.70290 D2853 1.05207 0.00002 0.00084 0.00014 0.00100 1.05307 D2854 -0.17186 0.00001 -0.00341 0.00000 -0.00342 -0.17528 D2855 0.00366 -0.00002 -0.00083 -0.00021 -0.00104 0.00262 D2856 -2.20101 -0.00001 0.00018 0.00025 0.00043 -2.20058 D2857 0.64932 -0.00003 0.00215 0.00023 0.00238 0.65170 D2858 -0.00032 0.00002 0.00171 0.00046 0.00219 0.00187 D2859 -1.22425 0.00001 -0.00254 0.00033 -0.00224 -1.22648 D2860 -1.04873 -0.00001 0.00004 0.00011 0.00014 -1.04859 D2861 -2.85175 0.00001 -0.00032 0.00030 -0.00003 -2.85178 D2862 -0.00142 -0.00001 0.00165 0.00028 0.00192 0.00050 D2863 -0.65107 0.00004 0.00121 0.00051 0.00173 -0.64933 D2864 -1.87499 0.00003 -0.00305 0.00038 -0.00269 -1.87769 D2865 -1.69947 0.00001 -0.00047 0.00016 -0.00031 -1.69979 D2866 -0.96632 -0.00001 -0.00388 -0.00134 -0.00521 -0.97152 D2867 1.88402 -0.00003 -0.00191 -0.00135 -0.00326 1.88076 D2868 1.23437 0.00003 -0.00235 -0.00112 -0.00345 1.23092 D2869 0.01044 0.00001 -0.00660 -0.00125 -0.00787 0.00257 D2870 0.18596 -0.00001 -0.00402 -0.00147 -0.00549 0.18047 D2871 1.78088 0.00008 -0.00005 0.00040 0.00038 1.78125 D2872 0.17990 -0.00001 0.00034 -0.00036 -0.00003 0.17987 D2873 -0.48933 0.00000 -0.00036 -0.00038 -0.00074 -0.49007 D2874 1.47324 -0.00001 -0.00156 -0.00028 -0.00185 1.47139 D2875 0.80400 0.00000 -0.00225 -0.00031 -0.00255 0.80145 D2876 -0.15675 -0.00001 -0.00133 -0.00052 -0.00186 -0.15861 D2877 -0.82599 0.00000 -0.00202 -0.00055 -0.00257 -0.82856 D2878 -0.46656 -0.00005 -0.00030 -0.00061 -0.00091 -0.46747 D2879 -1.13580 -0.00004 -0.00099 -0.00063 -0.00162 -1.13742 D2880 -0.89733 -0.00003 -0.00147 -0.00030 -0.00178 -0.89911 D2881 -1.56656 -0.00001 -0.00216 -0.00032 -0.00249 -1.56905 D2882 1.78744 -0.00004 -0.00066 -0.00010 -0.00077 1.78667 D2883 1.11821 -0.00003 -0.00135 -0.00012 -0.00148 1.11673 D2884 -1.50450 0.00000 0.00116 0.00053 0.00168 -1.50282 D2885 -0.00277 0.00002 0.00044 0.00007 0.00051 -0.00227 D2886 0.78347 0.00002 -0.00033 -0.00030 -0.00063 0.78285 D2887 1.62382 0.00002 0.00107 -0.00006 0.00101 1.62484 D2888 0.78392 0.00002 0.00002 0.00004 0.00005 0.78397 D2889 2.38069 0.00000 0.00162 -0.00008 0.00153 2.38222 D2890 -0.78938 0.00001 0.00082 -0.00016 0.00067 -0.78871 D2891 -0.00313 0.00001 0.00005 -0.00053 -0.00046 -0.00359 D2892 0.83722 0.00000 0.00146 -0.00028 0.00118 0.83840 D2893 -0.00268 0.00001 0.00040 -0.00019 0.00021 -0.00247 D2894 1.59408 -0.00001 0.00200 -0.00031 0.00170 1.59578 D2895 -1.62517 0.00000 -0.00040 0.00051 0.00011 -1.62506 D2896 -0.83892 0.00000 -0.00117 0.00014 -0.00103 -0.83994 D2897 0.00143 0.00000 0.00023 0.00038 0.00062 0.00205 D2898 -0.83847 0.00000 -0.00082 0.00048 -0.00035 -0.83882 D2899 0.75829 -0.00001 0.00078 0.00036 0.00114 0.75943 D2900 -0.78778 0.00002 0.00109 0.00044 0.00153 -0.78624 D2901 -0.00153 0.00001 0.00032 0.00007 0.00040 -0.00113 D2902 0.83882 0.00001 0.00172 0.00031 0.00204 0.84086 D2903 -0.00108 0.00002 0.00067 0.00041 0.00107 -0.00001 D2904 1.59568 0.00000 0.00227 0.00029 0.00256 1.59824 D2905 -2.38083 0.00003 -0.00075 0.00046 -0.00029 -2.38112 D2906 -1.59458 0.00003 -0.00152 0.00009 -0.00143 -1.59601 D2907 -0.75423 0.00002 -0.00012 0.00033 0.00022 -0.75402 D2908 -1.59413 0.00003 -0.00117 0.00042 -0.00075 -1.59488 D2909 0.00263 0.00001 0.00043 0.00030 0.00074 0.00337 D2910 -0.19069 -0.00002 0.00194 0.00038 0.00232 -0.18837 D2911 -1.47236 -0.00001 0.00174 0.00017 0.00192 -1.47044 D2912 0.90418 -0.00004 0.00094 -0.00008 0.00089 0.90507 D2913 0.46223 0.00000 0.00195 0.00056 0.00252 0.46475 D2914 0.15369 -0.00001 0.00270 0.00066 0.00338 0.15707 D2915 -1.78539 -0.00004 0.00068 -0.00030 0.00041 -1.78498 D2916 0.47636 -0.00006 0.00220 -0.00001 0.00221 0.47858 D2917 -0.80531 -0.00005 0.00200 -0.00022 0.00181 -0.80350 D2918 1.57123 -0.00008 0.00120 -0.00046 0.00078 1.57201 D2919 1.12928 -0.00004 0.00221 0.00017 0.00241 1.13169 D2920 0.82074 -0.00005 0.00296 0.00027 0.00327 0.82402 D2921 -1.11834 -0.00008 0.00094 -0.00068 0.00030 -1.11804 D2922 1.57169 -0.00002 -0.00176 -0.00023 -0.00200 1.56970 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.025839 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-4.353042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.158072 -3.486288 2.336054 2 34 0 1.430599 -4.176769 2.342784 3 48 0 1.472328 -2.481514 4.581513 4 48 0 1.242367 -2.633425 0.080329 5 34 0 4.304644 -2.627165 4.886740 6 34 0 5.446616 -2.747139 0.081348 7 48 0 4.158575 -0.038646 4.190119 8 48 0 4.882607 0.020830 -0.003572 9 34 0 1.425784 0.325499 4.771660 10 34 0 2.061716 0.023898 -0.003205 11 48 0 1.234788 1.416695 2.263083 12 34 0 5.433750 1.471545 2.357746 13 48 0 4.135302 3.781137 1.845221 14 34 0 5.426323 1.324461 -2.454165 15 34 0 1.408892 4.157634 2.437083 16 48 0 1.231524 1.271439 -2.351233 17 48 0 1.452099 5.226012 -0.154308 18 34 0 1.399232 3.995724 -2.679043 19 34 0 4.284513 5.553142 -0.171446 20 48 0 4.129430 3.660433 -2.074310 21 48 0 4.150201 -0.296335 -4.188633 22 34 0 1.415215 0.040872 -4.794339 23 48 0 1.460901 -2.754284 -4.434085 24 34 0 4.295190 -2.928683 -4.719853 25 48 0 4.159879 -3.614546 -2.123902 26 34 0 1.432327 -4.304328 -2.090018 27 48 0 -1.544295 -3.874064 2.589150 28 34 0 -4.353481 -4.255108 2.476680 29 48 0 -4.228717 -2.295281 4.247179 30 48 0 -4.542231 -2.868168 0.087314 31 34 0 -1.333083 -2.765223 5.103415 32 34 0 -1.546144 -2.606191 0.081019 33 48 0 -1.532122 -0.039702 4.668570 34 48 0 -2.191284 0.011346 0.004053 35 34 0 -4.347954 0.261723 4.913305 36 34 0 -5.012114 -0.006579 0.002916 37 48 0 -4.549583 1.501382 2.446559 38 34 0 -1.555556 1.372076 2.233550 39 48 0 -1.552746 4.178937 2.056520 40 34 0 -1.555066 1.234593 -2.304891 41 34 0 -4.369454 4.262084 2.437838 42 48 0 -4.547241 1.351845 -2.529252 43 48 0 -4.241693 4.817768 -0.146575 44 34 0 -4.367850 4.106481 -2.693332 45 34 0 -1.368084 5.793428 -0.173176 46 48 0 -1.553252 4.049343 -2.306506 47 48 0 -1.540379 -0.325029 -4.649744 48 34 0 -4.355676 -0.040390 -4.916330 49 48 0 -4.237165 -2.554975 -4.092389 50 34 0 -1.345170 -3.062935 -4.919479 51 48 0 -1.538495 -4.027013 -2.340317 52 34 0 -4.352394 -4.399680 -2.207994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055568 0.0049821 0.0049750 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9063.7690613215 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65890. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94731974 A.U. after 9 cycles Convg = 0.9009D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65890. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000392666 0.000111879 0.000090578 2 34 0.000428409 -0.000078993 -0.000019876 3 48 -0.000005910 0.000193808 -0.000270737 4 48 0.000092708 0.000212166 -0.000204588 5 34 -0.000691423 -0.000240733 0.000078465 6 34 -0.000024393 -0.000395893 -0.000048409 7 48 0.000209135 0.000073717 0.000296048 8 48 -0.000128922 -0.000053983 -0.000822248 9 34 0.000245307 -0.000148016 0.000306056 10 34 0.000090273 0.000073683 0.000441989 11 48 -0.000501014 0.000087732 -0.000090216 12 34 0.000121645 0.000350499 -0.000154498 13 48 0.000026531 -0.000139231 -0.000151969 14 34 0.000332016 0.000131234 -0.000170700 15 34 -0.000090060 -0.000668176 0.000231375 16 48 0.000411669 -0.000490805 -0.000257231 17 48 -0.000247111 0.000159436 0.000058878 18 34 -0.000226781 -0.000077343 -0.000113153 19 34 0.000023281 0.000103480 0.000007427 20 48 -0.000154090 0.000023064 -0.000081633 21 48 -0.000319963 0.000047221 0.000493358 22 34 -0.000472665 -0.000320788 -0.000136015 23 48 0.000489341 0.000136309 -0.000554628 24 34 0.000026217 0.000417358 0.000084488 25 48 0.000007517 -0.000035899 0.000238708 26 34 -0.000267995 0.000232452 0.000457783 27 48 0.000083304 -0.000011847 -0.000511526 28 34 -0.000080507 0.000242439 0.000203662 29 48 0.000230685 0.000045045 -0.000173039 30 48 -0.000011974 -0.000463963 -0.000039323 31 34 0.000230950 0.000860994 0.000428838 32 34 0.000067771 -0.000349599 -0.000096705 33 48 -0.000468408 -0.000540142 -0.000087756 34 48 -0.000503751 -0.000440922 0.001613671 35 34 -0.000112606 -0.000188707 0.000049472 36 34 0.000041251 0.000130834 -0.000270039 37 48 0.000434004 0.000076520 -0.000099238 38 34 0.000712465 0.000301112 -0.000616677 39 48 0.000036613 0.000201165 0.000223373 40 34 -0.000239997 0.000608195 -0.000116806 41 34 -0.000196943 -0.000105506 -0.000040241 42 48 -0.000425996 0.000238391 -0.000073282 43 48 -0.000033528 -0.000000182 0.000025636 44 34 0.000125770 -0.000126055 -0.000006406 45 34 -0.000194272 -0.000309419 -0.000072300 46 48 0.000225641 -0.000007150 0.000097311 47 48 0.000111068 -0.000103122 0.000083723 48 34 0.000200006 -0.000559718 0.000041899 49 48 -0.000033531 0.001153850 -0.000230055 50 34 0.000185086 -0.000216494 0.000150200 51 48 -0.000341094 0.000376300 -0.000336076 52 34 0.000191601 -0.000516198 0.000142429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613671 RMS 0.000324802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000348719 RMS 0.000028081 Search for a local minimum. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 56 57 58 DE= -1.16D-04 DEPred=-4.35D-05 R= 2.67D+00 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D+00 6.9282D-01 Trust test= 2.67D+00 RLast= 2.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00118 0.00271 0.00444 0.00675 0.00805 Eigenvalues --- 0.00892 0.00936 0.01172 0.01237 0.01271 Eigenvalues --- 0.01391 0.01423 0.01470 0.01549 0.01635 Eigenvalues --- 0.01721 0.01766 0.01827 0.01871 0.01929 Eigenvalues --- 0.02013 0.02032 0.02130 0.02217 0.02249 Eigenvalues --- 0.02264 0.02296 0.02386 0.02436 0.02505 Eigenvalues --- 0.02560 0.02581 0.02642 0.02725 0.02758 Eigenvalues --- 0.02798 0.02903 0.02926 0.03096 0.03138 Eigenvalues --- 0.03336 0.03363 0.03417 0.03502 0.03519 Eigenvalues --- 0.03579 0.03593 0.03712 0.03724 0.03826 Eigenvalues --- 0.03865 0.03871 0.03912 0.04043 0.04256 Eigenvalues --- 0.04357 0.04488 0.04542 0.04664 0.04689 Eigenvalues --- 0.04817 0.04916 0.05035 0.05077 0.05138 Eigenvalues --- 0.05315 0.05476 0.05670 0.05837 0.05934 Eigenvalues --- 0.06227 0.06264 0.06380 0.06583 0.06752 Eigenvalues --- 0.07074 0.07559 0.07842 0.08382 0.09305 Eigenvalues --- 0.10692 0.11266 0.12232 0.12604 0.12957 Eigenvalues --- 0.13237 0.13764 0.13938 0.14376 0.14485 Eigenvalues --- 0.14945 0.15138 0.15425 0.15918 0.16040 Eigenvalues --- 0.16426 0.16689 0.17069 0.17172 0.17348 Eigenvalues --- 0.18086 0.18348 0.18353 0.18793 0.19058 Eigenvalues --- 0.19394 0.19703 0.19960 0.20418 0.20502 Eigenvalues --- 0.20951 0.21168 0.21393 0.21795 0.21975 Eigenvalues --- 0.22083 0.22210 0.22678 0.23019 0.23418 Eigenvalues --- 0.23869 0.24163 0.24408 0.24529 0.24761 Eigenvalues --- 0.25068 0.25317 0.25579 0.26095 0.26521 Eigenvalues --- 0.26554 0.26846 0.27282 0.27359 0.28111 Eigenvalues --- 0.28420 0.28888 0.28975 0.29131 0.29424 Eigenvalues --- 0.29671 0.29849 0.30104 0.30786 0.31054 Eigenvalues --- 0.31385 0.31995 0.33931 0.34510 0.48367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-9.71191849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79446 -0.88393 -0.64567 1.00525 -0.27011 Iteration 1 RMS(Cart)= 0.00087362 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31679 -0.00004 0.00549 -0.00007 0.00544 5.32223 R2 6.88257 -0.00003 -0.00522 0.00168 -0.00353 6.87904 R3 7.15031 0.00000 -0.00415 -0.00032 -0.00446 7.14585 R4 5.09371 -0.00035 0.00054 -0.00101 -0.00047 5.09324 R5 5.10239 -0.00002 0.00010 0.00069 0.00080 5.10319 R6 7.39745 -0.00004 -0.00197 0.00248 0.00050 7.39795 R7 8.08367 0.00002 -0.00269 0.00005 -0.00264 8.08103 R8 8.43158 0.00005 0.00276 0.00098 0.00374 8.43532 R9 5.30725 -0.00012 -0.00017 -0.00030 -0.00045 5.30680 R10 5.18765 0.00006 -0.00255 0.00065 -0.00186 5.18579 R11 5.66991 -0.00004 -0.01953 -0.00017 -0.01971 5.65020 R12 8.52194 -0.00001 0.00258 0.00128 0.00385 8.52578 R13 6.90118 -0.00007 0.00048 -0.00024 0.00022 6.90140 R14 5.31737 -0.00004 0.00122 -0.00044 0.00079 5.31816 R15 8.58268 -0.00008 -0.00517 -0.00190 -0.00707 8.57561 R16 7.32100 -0.00004 -0.00301 0.00083 -0.00220 7.31881 R17 5.41900 0.00001 0.00481 0.00079 0.00561 5.42461 R18 7.31808 -0.00005 0.00221 0.00005 0.00227 7.32035 R19 8.51498 0.00008 0.00667 0.00228 0.00893 8.52392 R20 5.25727 -0.00002 -0.00134 -0.00002 -0.00138 5.25589 R21 8.69437 -0.00004 -0.00751 -0.00183 -0.00934 8.68503 R22 8.69286 -0.00005 -0.00923 -0.00176 -0.01098 8.68187 R23 8.54405 -0.00001 -0.00350 -0.00031 -0.00381 8.54024 R24 7.15433 -0.00003 0.00092 -0.00124 -0.00032 7.15402 R25 5.18846 0.00008 -0.00157 0.00049 -0.00110 5.18737 R26 7.46354 -0.00003 -0.00445 0.00110 -0.00337 7.46017 R27 5.26977 -0.00001 0.00205 -0.00002 0.00203 5.27181 R28 8.19161 0.00001 0.00401 0.00279 0.00680 8.19840 R29 7.44821 -0.00003 0.00204 0.00115 0.00319 7.45140 R30 5.07315 0.00021 -0.00108 0.00022 -0.00084 5.07230 R31 5.34060 0.00014 -0.00085 0.00099 0.00015 5.34075 R32 5.09568 0.00009 0.00039 0.00021 0.00061 5.09629 R33 8.04296 0.00002 -0.00037 0.00234 0.00197 8.04493 R34 5.32451 0.00006 0.00106 0.00054 0.00159 5.32610 R35 7.16603 -0.00005 -0.00070 -0.00092 -0.00164 7.16439 R36 5.09327 0.00017 -0.00141 0.00123 -0.00017 5.09310 R37 8.47007 -0.00003 0.00001 -0.00071 -0.00069 8.46938 R38 5.33071 0.00020 0.00565 0.00099 0.00663 5.33735 R39 8.53369 0.00009 0.00642 0.00281 0.00922 8.54291 R40 5.33966 0.00008 -0.00086 0.00034 -0.00052 5.33914 R41 8.04331 -0.00001 -0.00255 0.00079 -0.00175 8.04156 R42 5.34512 0.00002 -0.00354 -0.00026 -0.00380 5.34131 R43 8.53645 0.00004 0.00717 0.00288 0.01005 8.54650 R44 8.04010 0.00001 -0.00381 0.00082 -0.00300 8.03710 R45 8.05115 0.00007 0.00037 0.00183 0.00220 8.05335 R46 8.06939 -0.00002 -0.00384 0.00065 -0.00318 8.06622 R47 5.18217 0.00008 -0.00071 0.00117 0.00047 5.18265 R48 5.26408 -0.00006 -0.00364 -0.00028 -0.00394 5.26014 R49 5.26377 -0.00005 -0.00267 0.00020 -0.00249 5.26127 R50 7.11556 0.00005 0.00733 0.00019 0.00752 7.12308 R51 5.20047 -0.00030 0.00160 -0.00012 0.00146 5.20193 R52 8.72412 0.00001 -0.00707 -0.00146 -0.00853 8.71559 R53 8.53560 -0.00004 0.00243 -0.00014 0.00228 8.53788 R54 7.45503 0.00000 -0.00132 0.00061 -0.00069 7.45433 R55 8.19718 0.00004 0.00588 0.00268 0.00855 8.20574 R56 5.27396 -0.00014 0.00069 -0.00025 0.00044 5.27440 R57 7.42617 0.00001 -0.00018 0.00215 0.00199 7.42816 R58 5.09976 -0.00009 0.00030 -0.00001 0.00030 5.10006 R59 5.31996 0.00010 0.00279 -0.00009 0.00271 5.32267 R60 6.88788 0.00004 0.00245 -0.00044 0.00202 6.88990 R61 5.08094 0.00009 -0.00497 0.00037 -0.00461 5.07634 R62 7.41036 0.00004 -0.01654 -0.00128 -0.01783 7.39253 R63 5.09981 -0.00006 0.00070 0.00036 0.00105 5.10086 R64 5.09310 0.00020 0.00204 0.00115 0.00320 5.09630 R65 5.29751 0.00018 -0.00014 0.00052 0.00037 5.29787 R66 8.55897 -0.00007 -0.00034 -0.00126 -0.00160 8.55738 R67 5.19497 -0.00009 -0.00236 -0.00022 -0.00258 5.19238 R68 7.11648 0.00003 0.00379 0.00012 0.00390 7.12038 R69 7.15920 -0.00002 0.00384 -0.00203 0.00178 7.16098 R70 5.18102 0.00018 -0.00033 0.00084 0.00050 5.18152 R71 8.57639 -0.00008 -0.00907 -0.00253 -0.01160 8.56479 R72 8.20473 0.00007 0.00431 0.00244 0.00674 8.21147 R73 5.26708 0.00002 0.00237 0.00000 0.00237 5.26945 R74 7.43355 0.00004 0.00094 0.00222 0.00316 7.43671 R75 7.44353 -0.00002 0.00225 0.00058 0.00283 7.44637 R76 5.30831 0.00005 -0.00185 -0.00037 -0.00222 5.30610 R77 6.89311 0.00004 -0.00036 -0.00082 -0.00115 6.89196 R78 7.32210 0.00002 -0.00180 0.00065 -0.00114 7.32096 R79 5.43629 -0.00003 -0.00285 -0.00096 -0.00382 5.43247 R80 7.33073 -0.00005 -0.00178 0.00030 -0.00145 7.32928 R81 5.32222 0.00000 0.00175 -0.00018 0.00157 5.32380 R82 5.08027 0.00004 -0.00075 0.00001 -0.00075 5.07952 R83 8.47786 -0.00002 -0.00030 -0.00231 -0.00262 8.47525 R84 5.33182 -0.00009 0.00146 -0.00088 0.00057 5.33239 R85 6.90050 -0.00009 0.00186 -0.00097 0.00087 6.90137 R86 5.08209 -0.00020 -0.00418 -0.00026 -0.00444 5.07765 R87 7.38536 -0.00002 -0.00765 0.00223 -0.00542 7.37994 R88 5.32647 -0.00022 -0.00228 -0.00091 -0.00319 5.32328 R89 6.90758 -0.00011 0.00038 -0.00189 -0.00149 6.90609 R90 5.31080 -0.00011 -0.00173 -0.00028 -0.00203 5.30877 R91 7.30801 0.00000 0.00030 0.00040 0.00071 7.30871 R92 5.41297 0.00002 0.00356 0.00061 0.00418 5.41715 R93 7.31890 -0.00002 -0.00360 -0.00002 -0.00360 7.31530 R94 5.08040 0.00017 -0.00272 0.00046 -0.00223 5.07817 R95 5.31698 0.00004 0.00086 -0.00005 0.00082 5.31780 R96 5.36142 0.00009 0.00109 0.00077 0.00189 5.36331 R97 6.66721 0.00002 -0.00061 0.00225 0.00165 6.66886 R98 7.61975 0.00000 0.00422 0.00111 0.00534 7.62509 R99 5.20813 0.00000 -0.00126 0.00174 0.00048 5.20861 R100 5.31084 -0.00007 -0.00131 -0.00021 -0.00154 5.30930 R101 8.24286 -0.00008 -0.00201 -0.00019 -0.00221 8.24065 R102 8.90334 -0.00005 -0.00230 -0.00007 -0.00236 8.90098 R103 9.31983 0.00005 0.00320 0.00184 0.00504 9.32487 R104 4.99659 0.00004 -0.00003 0.00013 0.00009 4.99668 R105 5.23297 -0.00013 -0.00072 -0.00012 -0.00085 5.23212 R106 7.95729 0.00002 -0.00063 0.00146 0.00084 7.95813 R107 5.77486 -0.00013 -0.00991 0.00023 -0.00972 5.76515 R108 6.69103 -0.00008 -0.00542 0.00065 -0.00477 6.68626 R109 4.99839 -0.00012 -0.00243 0.00022 -0.00221 4.99619 R110 7.96376 -0.00004 -0.00027 0.00025 -0.00002 7.96374 R111 5.68340 0.00001 -0.00288 0.00249 -0.00039 5.68301 R112 7.02650 -0.00003 -0.00860 -0.00127 -0.00987 7.01663 R113 5.48236 0.00002 0.00268 0.00060 0.00328 5.48564 R114 9.38398 0.00003 0.00331 0.00207 0.00537 9.38935 R115 9.38320 0.00004 0.00289 0.00174 0.00461 9.38781 R116 7.94159 0.00014 0.00012 0.00191 0.00201 7.94360 R117 7.61978 0.00008 -0.00186 0.00156 -0.00031 7.61947 R118 5.22673 -0.00005 0.00062 0.00030 0.00092 5.22765 R119 5.22917 -0.00032 -0.00136 -0.00363 -0.00501 5.22417 R120 5.09653 0.00006 0.00193 0.00006 0.00198 5.09851 R121 5.30527 0.00000 -0.00305 0.00153 -0.00149 5.30378 R122 8.90276 0.00002 -0.00293 0.00006 -0.00287 8.89989 R123 5.37150 0.00002 -0.00226 0.00036 -0.00189 5.36961 R124 7.65685 0.00001 -0.00633 -0.00141 -0.00774 7.64912 R125 5.31916 -0.00004 -0.00387 -0.00034 -0.00420 5.31497 R126 9.37658 0.00000 -0.00648 -0.00068 -0.00715 9.36942 R127 5.33070 -0.00015 -0.00204 -0.00222 -0.00426 5.32645 R128 7.00668 0.00001 -0.00153 -0.00050 -0.00204 7.00465 R129 5.07995 0.00024 0.00034 0.00122 0.00156 5.08151 R130 8.86142 0.00000 0.00308 0.00140 0.00447 8.86589 R131 5.08204 0.00019 0.00337 0.00151 0.00489 5.08693 R132 7.01114 -0.00001 -0.00244 -0.00086 -0.00330 7.00784 R133 8.87391 -0.00001 0.00076 0.00098 0.00173 8.87564 R134 8.90273 -0.00003 -0.00300 -0.00007 -0.00307 8.89966 R135 8.90992 -0.00001 -0.00511 -0.00025 -0.00535 8.90458 R136 5.23090 0.00003 -0.00204 0.00030 -0.00174 5.22917 R137 5.49624 0.00001 0.00427 0.00140 0.00567 5.50191 R138 5.50079 0.00000 0.00195 0.00157 0.00353 5.50432 R139 7.63002 -0.00003 0.00019 -0.00092 -0.00074 7.62928 R140 5.22809 -0.00010 -0.00294 -0.00022 -0.00315 5.22495 R141 9.40717 0.00007 0.00364 0.00202 0.00566 9.41283 R142 7.97670 0.00000 -0.00396 -0.00029 -0.00425 7.97244 R143 5.31474 -0.00015 0.00043 0.00015 0.00059 5.31533 R144 5.37366 -0.00001 0.00134 -0.00008 0.00126 5.37492 R145 6.67910 -0.00001 -0.00448 0.00129 -0.00320 6.67590 R146 5.21380 -0.00011 -0.00052 -0.00016 -0.00066 5.21314 R147 8.24856 -0.00002 0.00118 0.00056 0.00172 8.25028 R148 5.31911 -0.00011 -0.00459 -0.00035 -0.00494 5.31417 R149 5.32184 -0.00011 -0.00330 -0.00059 -0.00388 5.31796 R150 5.00128 -0.00001 -0.00209 0.00002 -0.00206 4.99922 R151 7.96898 0.00001 -0.00172 0.00009 -0.00164 7.96735 R152 5.22574 -0.00004 -0.00349 -0.00044 -0.00393 5.22181 R153 7.62712 -0.00002 -0.00329 -0.00132 -0.00462 7.62250 R154 7.64104 -0.00002 -0.00444 -0.00093 -0.00537 7.63567 R155 5.23463 -0.00013 -0.00325 -0.00066 -0.00390 5.23073 R156 7.97339 -0.00012 -0.00376 0.00017 -0.00360 7.96979 R157 5.00254 -0.00005 -0.00151 -0.00014 -0.00164 5.00090 R158 6.67678 0.00000 -0.00124 0.00126 0.00002 6.67680 R159 5.36990 -0.00001 0.00048 0.00050 0.00099 5.37089 R160 5.21894 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-0.62325 D1890 -1.42376 0.00000 0.00299 -0.00072 0.00228 -1.42148 D1891 -1.68143 -0.00002 -0.00052 -0.00072 -0.00123 -1.68267 D1892 2.89378 0.00002 -0.00104 0.00017 -0.00088 2.89290 D1893 1.43887 -0.00004 0.00053 -0.00055 -0.00002 1.43885 D1894 -0.02195 0.00000 -0.00053 -0.00015 -0.00068 -0.02263 D1895 0.47487 0.00004 0.00081 0.00035 0.00116 0.47603 D1896 -0.24013 0.00001 0.00158 0.00051 0.00209 -0.23804 D1897 0.94651 0.00001 0.00069 0.00021 0.00090 0.94741 D1898 -1.64750 0.00004 -0.00020 -0.00013 -0.00033 -1.64783 D1899 -1.38936 -0.00001 -0.00008 -0.00015 -0.00024 -1.38960 D1900 -1.54284 -0.00002 -0.00082 -0.00044 -0.00126 -1.54410 D1901 -1.04602 0.00002 0.00053 0.00006 0.00059 -1.04544 D1902 -1.76102 -0.00001 0.00130 0.00021 0.00151 -1.75951 D1903 -0.57438 -0.00001 0.00041 -0.00008 0.00033 -0.57406 D1904 3.11479 0.00002 -0.00048 -0.00042 -0.00091 3.11389 D1905 -2.91025 -0.00002 -0.00037 -0.00045 -0.00081 -2.91107 D1906 -1.72290 -0.00005 -0.00104 -0.00065 -0.00169 -1.72459 D1907 -1.22608 -0.00001 0.00030 -0.00015 0.00016 -1.22592 D1908 -1.94108 -0.00004 0.00107 0.00001 0.00108 -1.94000 D1909 -0.75444 -0.00004 0.00018 -0.00028 -0.00010 -0.75454 D1910 2.93473 -0.00001 -0.00071 -0.00063 -0.00134 2.93340 D1911 -3.09031 -0.00006 -0.00059 -0.00065 -0.00124 -3.09155 D1912 -0.47641 0.00001 -0.00091 0.00044 -0.00047 -0.47687 D1913 0.02041 0.00005 0.00044 0.00094 0.00138 0.02179 D1914 -0.69459 0.00002 0.00121 0.00110 0.00230 -0.69229 D1915 0.49205 0.00002 0.00032 0.00080 0.00112 0.49317 D1916 -2.10196 0.00005 -0.00057 0.00046 -0.00011 -2.10207 D1917 -1.84382 0.00001 -0.00046 0.00044 -0.00002 -1.84384 D1918 0.45937 0.00003 -0.00037 0.00038 0.00001 0.45938 D1919 0.95619 0.00006 0.00097 0.00088 0.00186 0.95805 D1920 0.24119 0.00003 0.00174 0.00104 0.00278 0.24397 D1921 1.42783 0.00004 0.00085 0.00074 0.00160 1.42943 D1922 -1.16618 0.00006 -0.00004 0.00040 0.00036 -1.16581 D1923 -0.90804 0.00002 0.00008 0.00038 0.00046 -0.90758 D1924 -0.95627 0.00001 -0.00009 0.00019 0.00011 -0.95617 D1925 0.24037 -0.00001 -0.00111 -0.00014 -0.00125 0.23911 D1926 -0.47862 -0.00001 -0.00074 -0.00017 -0.00092 -0.47954 D1927 0.01855 0.00000 0.00067 0.00026 0.00092 0.01947 D1928 1.38539 -0.00001 0.00017 0.00016 0.00032 1.38571 D1929 1.64608 -0.00001 0.00127 -0.00015 0.00111 1.64719 D1930 -0.49681 0.00000 0.00083 -0.00046 0.00037 -0.49644 D1931 0.69983 -0.00002 -0.00020 -0.00079 -0.00099 0.69884 D1932 -0.01916 -0.00002 0.00017 -0.00082 -0.00065 -0.01981 D1933 0.47801 -0.00001 0.00158 -0.00039 0.00119 0.47920 D1934 1.84485 -0.00002 0.00108 -0.00049 0.00059 1.84544 D1935 2.10554 -0.00002 0.00218 -0.00080 0.00138 2.10692 D1936 -1.43484 -0.00002 -0.00063 -0.00046 -0.00109 -1.43593 D1937 -0.23820 -0.00004 -0.00166 -0.00079 -0.00245 -0.24065 D1938 -0.95719 -0.00004 -0.00129 -0.00082 -0.00212 -0.95930 D1939 -0.46002 -0.00003 0.00012 -0.00039 -0.00028 -0.46030 D1940 0.90682 -0.00004 -0.00038 -0.00049 -0.00087 0.90595 D1941 1.16751 -0.00004 0.00072 -0.00080 -0.00008 1.16743 D1942 0.57067 0.00001 -0.00050 0.00036 -0.00014 0.57053 D1943 1.76731 -0.00001 -0.00153 0.00003 -0.00150 1.76581 D1944 1.04832 -0.00001 -0.00116 0.00000 -0.00116 1.04716 D1945 1.54549 0.00000 0.00025 0.00043 0.00067 1.54616 D1946 2.91233 -0.00001 -0.00025 0.00033 0.00008 2.91241 D1947 -3.11016 -0.00001 0.00085 0.00002 0.00087 -3.10930 D1948 0.74927 0.00002 -0.00064 0.00030 -0.00034 0.74893 D1949 1.94591 0.00001 -0.00166 -0.00003 -0.00170 1.94421 D1950 1.22692 0.00000 -0.00129 -0.00006 -0.00136 1.22556 D1951 1.72409 0.00002 0.00012 0.00036 0.00048 1.72456 D1952 3.09093 0.00000 -0.00038 0.00026 -0.00012 3.09081 D1953 -2.93157 0.00001 0.00072 -0.00005 0.00067 -2.93090 D1954 0.73672 0.00002 -0.00030 -0.00014 -0.00045 0.73626 D1955 1.40514 0.00003 -0.00073 -0.00019 -0.00094 1.40420 D1956 0.80279 0.00000 0.00044 -0.00024 0.00020 0.80299 D1957 1.47121 0.00001 0.00001 -0.00029 -0.00029 1.47093 D1958 -0.47541 0.00000 -0.00085 -0.00023 -0.00108 -0.47649 D1959 0.19301 0.00000 -0.00128 -0.00028 -0.00157 0.19144 D1960 -1.12903 -0.00002 -0.00173 -0.00005 -0.00179 -1.13082 D1961 -0.46061 -0.00001 -0.00216 -0.00011 -0.00227 -0.46288 D1962 -0.82197 -0.00001 -0.00112 -0.00049 -0.00161 -0.82359 D1963 -0.15355 -0.00001 -0.00156 -0.00054 -0.00210 -0.15565 D1964 -1.56827 0.00000 -0.00007 -0.00016 -0.00023 -1.56850 D1965 -0.89985 0.00000 -0.00050 -0.00021 -0.00071 -0.90056 D1966 -1.54637 0.00002 -0.00080 0.00024 -0.00055 -1.54692 D1967 -1.83352 0.00000 -0.00030 0.00028 -0.00001 -1.83353 D1968 -0.95757 0.00001 -0.00021 0.00025 0.00005 -0.95751 D1969 0.20251 -0.00003 -0.00150 -0.00014 -0.00164 0.20087 D1970 0.87915 0.00001 -0.00012 -0.00024 -0.00036 0.87880 D1971 -0.26603 0.00003 0.00097 0.00025 0.00122 -0.26481 D1972 -0.55318 0.00000 0.00146 0.00029 0.00176 -0.55143 D1973 0.32277 0.00001 0.00156 0.00026 0.00182 0.32459 D1974 1.48285 -0.00003 0.00026 -0.00013 0.00013 1.48298 D1975 2.15949 0.00002 0.00165 -0.00023 0.00142 2.16091 D1976 -1.31407 0.00002 -0.00080 -0.00002 -0.00082 -1.31489 D1977 -1.60122 -0.00001 -0.00030 0.00002 -0.00028 -1.60150 D1978 -0.72527 0.00000 -0.00021 -0.00001 -0.00022 -0.72548 D1979 0.43481 -0.00004 -0.00150 -0.00041 -0.00191 0.43290 D1980 1.11145 0.00001 -0.00012 -0.00051 -0.00062 1.11083 D1981 0.78111 -0.00001 0.00069 -0.00039 0.00030 0.78141 D1982 0.49395 -0.00003 0.00119 -0.00034 0.00084 0.49480 D1983 1.36991 -0.00002 0.00128 -0.00037 0.00091 1.37082 D1984 2.52998 -0.00006 -0.00002 -0.00077 -0.00078 2.52920 D1985 -3.07656 -0.00002 0.00137 -0.00087 0.00050 -3.07606 D1986 0.28568 0.00003 -0.00025 0.00004 -0.00021 0.28546 D1987 -0.00148 0.00001 0.00024 0.00008 0.00033 -0.00115 D1988 0.87448 0.00001 0.00034 0.00005 0.00039 0.87487 D1989 2.03455 -0.00003 -0.00096 -0.00034 -0.00130 2.03325 D1990 2.71120 0.00002 0.00043 -0.00044 -0.00002 2.71118 D1991 -2.71025 -0.00007 -0.00060 -0.00100 -0.00161 -2.71186 D1992 -1.50009 -0.00004 0.00044 -0.00043 0.00001 -1.50008 D1993 -3.05583 -0.00002 -0.00159 0.00025 -0.00134 -3.05717 D1994 1.85261 -0.00001 -0.00056 0.00117 0.00062 1.85323 D1995 -1.55830 0.00000 0.00001 -0.00024 -0.00021 -1.55852 D1996 0.76871 0.00002 -0.00127 -0.00020 -0.00146 0.76725 D1997 -3.14051 0.00002 0.00055 0.00035 0.00090 -3.13961 D1998 2.38974 0.00002 -0.00006 0.00008 0.00001 2.38976 D1999 1.55493 -0.00001 -0.00097 -0.00032 -0.00130 1.55363 D2000 1.55290 0.00002 -0.00188 -0.00006 -0.00195 1.55096 D2001 0.00582 0.00000 -0.00154 -0.00021 -0.00175 0.00408 D2002 2.37978 0.00001 0.00028 0.00034 0.00062 2.38040 D2003 1.62685 0.00000 -0.00033 0.00007 -0.00027 1.62659 D2004 0.79204 -0.00003 -0.00124 -0.00034 -0.00158 0.79046 D2005 0.79001 0.00000 -0.00215 -0.00008 -0.00223 0.78778 D2006 -2.37808 0.00001 -0.00072 -0.00021 -0.00093 -2.37901 D2007 -0.00412 0.00002 0.00109 0.00034 0.00143 -0.00268 D2008 -0.75704 0.00002 0.00048 0.00006 0.00054 -0.75650 D2009 -1.59186 -0.00001 -0.00042 -0.00034 -0.00077 -1.59263 D2010 -1.59388 0.00001 -0.00134 -0.00008 -0.00142 -1.59530 D2011 -1.61922 -0.00001 -0.00150 -0.00037 -0.00188 -1.62110 D2012 0.75474 0.00000 0.00032 0.00018 0.00049 0.75523 D2013 0.00181 -0.00001 -0.00030 -0.00010 -0.00040 0.00141 D2014 -0.83301 -0.00003 -0.00120 -0.00050 -0.00171 -0.83471 D2015 -0.83503 -0.00001 -0.00211 -0.00024 -0.00236 -0.83739 D2016 -0.77838 0.00000 -0.00253 -0.00006 -0.00259 -0.78098 D2017 1.59557 0.00000 -0.00071 0.00049 -0.00022 1.59535 D2018 0.84265 0.00000 -0.00132 0.00021 -0.00111 0.84153 D2019 0.00783 -0.00003 -0.00222 -0.00019 -0.00242 0.00541 D2020 0.00581 0.00000 -0.00314 0.00007 -0.00307 0.00273 D2021 -0.77482 0.00000 -0.00263 -0.00030 -0.00293 -0.77774 D2022 1.59914 0.00001 -0.00081 0.00025 -0.00056 1.59858 D2023 0.84621 0.00000 -0.00142 -0.00003 -0.00145 0.84477 D2024 0.01140 -0.00002 -0.00233 -0.00043 -0.00276 0.00864 D2025 0.00937 0.00000 -0.00324 -0.00017 -0.00341 0.00596 D2026 -0.79278 0.00002 0.00081 0.00063 0.00143 -0.79135 D2027 0.20129 0.00001 -0.00129 -0.00008 -0.00137 0.19992 D2028 3.01119 0.00002 0.00042 0.00043 0.00086 3.01204 D2029 -2.38561 0.00003 0.00154 0.00084 0.00239 -2.38322 D2030 -1.46565 0.00004 0.00162 0.00106 0.00267 -1.46298 D2031 -1.46444 0.00002 0.00235 0.00076 0.00310 -1.46134 D2032 0.79457 -0.00001 -0.00492 -0.00144 -0.00636 0.78821 D2033 2.41277 0.00001 -0.00141 -0.00022 -0.00163 2.41114 D2034 1.21207 0.00000 -0.00172 -0.00030 -0.00202 1.21005 D2035 0.01528 0.00000 0.00172 0.00051 0.00223 0.01750 D2036 1.00935 -0.00001 -0.00038 -0.00020 -0.00057 1.00877 D2037 -2.46394 0.00001 0.00133 0.00031 0.00165 -2.46229 D2038 -1.57755 0.00001 0.00245 0.00072 0.00318 -1.57437 D2039 -0.65759 0.00003 0.00253 0.00094 0.00347 -0.65413 D2040 -0.65638 0.00001 0.00326 0.00064 0.00389 -0.65249 D2041 1.60263 -0.00003 -0.00401 -0.00156 -0.00557 1.59706 D2042 -3.06236 -0.00001 -0.00050 -0.00033 -0.00084 -3.06320 D2043 2.02013 -0.00002 -0.00081 -0.00041 -0.00123 2.01890 D2044 2.58306 0.00001 0.00131 0.00024 0.00155 2.58461 D2045 -2.70606 0.00000 -0.00079 -0.00047 -0.00125 -2.70731 D2046 0.10384 0.00001 0.00093 0.00005 0.00097 0.10481 D2047 0.99023 0.00001 0.00205 0.00046 0.00250 0.99273 D2048 1.91019 0.00003 0.00212 0.00067 0.00279 1.91298 D2049 1.91140 0.00001 0.00285 0.00037 0.00321 1.91462 D2050 -2.11277 -0.00002 -0.00442 -0.00183 -0.00625 -2.11902 D2051 -0.49458 -0.00001 -0.00091 -0.00060 -0.00151 -0.49609 D2052 -1.69527 -0.00001 -0.00122 -0.00068 -0.00190 -1.69718 D2053 1.76176 0.00000 0.00099 0.00041 0.00140 1.76316 D2054 2.75583 -0.00001 -0.00111 -0.00030 -0.00140 2.75443 D2055 -0.71746 0.00000 0.00060 0.00021 0.00082 -0.71664 D2056 0.16893 0.00001 0.00172 0.00062 0.00235 0.17128 D2057 1.08889 0.00002 0.00180 0.00084 0.00264 1.09153 D2058 1.09011 0.00000 0.00253 0.00054 0.00306 1.09317 D2059 -2.93407 -0.00003 -0.00474 -0.00166 -0.00640 -2.94047 D2060 -1.31588 -0.00001 -0.00123 -0.00044 -0.00167 -1.31754 D2061 -2.51657 -0.00002 -0.00154 -0.00052 -0.00206 -2.51863 D2062 0.85113 0.00001 0.00336 0.00060 0.00395 0.85508 D2063 1.84520 0.00000 0.00126 -0.00011 0.00115 1.84635 D2064 -1.62809 0.00002 0.00297 0.00040 0.00337 -1.62472 D2065 -0.74170 0.00002 0.00409 0.00081 0.00490 -0.73680 D2066 0.17826 0.00004 0.00417 0.00103 0.00519 0.18345 D2067 0.17947 0.00002 0.00490 0.00073 0.00562 0.18509 D2068 2.43848 -0.00002 -0.00237 -0.00147 -0.00385 2.43464 D2069 -2.22651 0.00000 0.00114 -0.00025 0.00089 -2.22562 D2070 2.85598 -0.00001 0.00083 -0.00033 0.00050 2.85648 D2071 -0.80716 0.00003 -0.00011 0.00055 0.00044 -0.80672 D2072 -2.57003 0.00002 0.00100 0.00025 0.00125 -2.56878 D2073 2.91242 0.00002 0.00132 0.00046 0.00178 2.91420 D2074 -1.62630 0.00002 0.00015 0.00079 0.00094 -1.62536 D2075 -0.00639 0.00001 0.00064 0.00040 0.00105 -0.00534 D2076 -1.76925 0.00000 0.00175 0.00011 0.00186 -1.76740 D2077 -2.56999 0.00001 0.00207 0.00032 0.00238 -2.56761 D2078 -0.82552 0.00000 0.00090 0.00065 0.00155 -0.82397 D2079 2.56271 0.00001 0.00034 0.00015 0.00049 2.56320 D2080 0.79984 0.00000 0.00145 -0.00015 0.00130 0.80114 D2081 -0.00090 0.00001 0.00177 0.00006 0.00183 0.00093 D2082 1.74357 0.00001 0.00060 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0.00083 -0.00002 0.00081 0.49377 D2803 -0.00166 0.00000 0.00002 -0.00005 -0.00003 -0.00169 D2804 -1.32479 0.00002 -0.00016 0.00016 0.00000 -1.32479 D2805 -0.25871 0.00001 -0.00261 -0.00055 -0.00316 -0.26187 D2806 -1.25809 -0.00002 -0.00089 -0.00001 -0.00091 -1.25900 D2807 0.77918 0.00001 -0.00025 -0.00003 -0.00028 0.77890 D2808 0.28456 0.00002 -0.00106 -0.00006 -0.00112 0.28344 D2809 -0.74118 0.00000 0.00054 0.00026 0.00079 -0.74038 D2810 0.32490 0.00000 -0.00191 -0.00045 -0.00236 0.32254 D2811 -0.67448 -0.00004 -0.00020 0.00009 -0.00011 -0.67459 D2812 1.36279 -0.00001 0.00045 0.00007 0.00052 1.36331 D2813 0.86817 0.00000 -0.00036 0.00004 -0.00032 0.86785 D2814 0.41474 -0.00001 -0.00074 0.00007 -0.00067 0.41406 D2815 1.48081 -0.00002 -0.00319 -0.00064 -0.00383 1.47699 D2816 0.48144 -0.00005 -0.00148 -0.00010 -0.00158 0.47986 D2817 2.51871 -0.00002 -0.00084 -0.00011 -0.00095 2.51776 D2818 2.02408 -0.00001 -0.00164 -0.00015 -0.00179 2.02229 D2819 1.09509 -0.00002 -0.00019 0.00022 0.00003 1.09512 D2820 2.16117 -0.00002 -0.00264 -0.00049 -0.00312 2.15804 D2821 1.16179 -0.00006 -0.00092 0.00005 -0.00088 1.16091 D2822 -3.08413 -0.00003 -0.00028 0.00003 -0.00025 -3.08437 D2823 2.70444 -0.00002 -0.00109 0.00000 -0.00109 2.70335 D2824 -0.19700 0.00001 -0.00114 -0.00053 -0.00167 -0.19867 D2825 0.76238 0.00001 0.00024 -0.00069 -0.00045 0.76193 D2826 -1.05075 0.00004 -0.00100 -0.00017 -0.00117 -1.05192 D2827 -0.09137 0.00004 0.00038 -0.00032 0.00005 -0.09132 D2828 -0.85030 0.00002 0.00032 -0.00009 0.00023 -0.85007 D2829 0.10908 0.00003 0.00170 -0.00025 0.00145 0.11053 D2830 1.96081 -0.00001 -0.00155 0.00072 -0.00086 1.95996 D2831 2.92020 0.00000 -0.00017 0.00056 0.00036 2.92056 D2832 0.93437 0.00002 -0.00042 -0.00006 -0.00048 0.93388 D2833 1.89375 0.00002 0.00096 -0.00022 0.00074 1.89449 D2834 -0.18800 0.00000 -0.00190 0.00013 -0.00176 -0.18977 D2835 -1.47161 0.00001 -0.00096 0.00051 -0.00045 -1.47206 D2836 0.15453 0.00001 0.00031 0.00047 0.00077 0.15530 D2837 0.46524 0.00003 -0.00058 0.00008 -0.00050 0.46475 D2838 -1.78703 0.00004 -0.00081 0.00065 -0.00016 -1.78719 D2839 0.89694 0.00000 -0.00076 0.00029 -0.00047 0.89646 D2840 0.47529 -0.00002 -0.00189 0.00016 -0.00172 0.47356 D2841 -0.80832 -0.00001 -0.00095 0.00054 -0.00041 -0.80873 D2842 0.81782 -0.00001 0.00032 0.00050 0.00082 0.81863 D2843 1.12853 0.00001 -0.00057 0.00011 -0.00046 1.12807 D2844 -1.12375 0.00002 -0.00080 0.00068 -0.00012 -1.12386 D2845 1.56022 -0.00002 -0.00075 0.00032 -0.00043 1.55979 D2846 0.00061 -0.00001 -0.00055 -0.00013 -0.00068 -0.00007 D2847 2.85289 -0.00002 0.00038 0.00020 0.00058 2.85347 D2848 2.20306 0.00002 0.00011 0.00036 0.00048 2.20353 D2849 0.97471 0.00001 -0.00212 -0.00047 -0.00259 0.97212 D2850 1.15260 0.00000 -0.00079 -0.00006 -0.00085 1.15176 D2851 -1.14938 -0.00001 -0.00061 -0.00005 -0.00067 -1.15004 D2852 1.70290 -0.00002 0.00031 0.00028 0.00059 1.70349 D2853 1.05307 0.00002 0.00004 0.00044 0.00048 1.05355 D2854 -0.17528 0.00001 -0.00218 -0.00039 -0.00258 -0.17786 D2855 0.00262 -0.00001 -0.00085 0.00002 -0.00084 0.00178 D2856 -2.20058 -0.00001 0.00021 -0.00019 0.00002 -2.20056 D2857 0.65170 -0.00002 0.00114 0.00014 0.00128 0.65298 D2858 0.00187 0.00002 0.00087 0.00030 0.00117 0.00304 D2859 -1.22648 0.00001 -0.00136 -0.00053 -0.00189 -1.22838 D2860 -1.04859 -0.00001 -0.00003 -0.00012 -0.00015 -1.04874 D2861 -2.85178 0.00000 -0.00001 -0.00010 -0.00012 -2.85190 D2862 0.00050 -0.00001 0.00091 0.00023 0.00114 0.00164 D2863 -0.64933 0.00003 0.00064 0.00038 0.00103 -0.64830 D2864 -1.87769 0.00002 -0.00159 -0.00044 -0.00204 -1.87972 D2865 -1.69979 0.00000 -0.00025 -0.00004 -0.00029 -1.70008 D2866 -0.97152 -0.00001 -0.00192 0.00115 -0.00077 -0.97229 D2867 1.88076 -0.00002 -0.00099 0.00148 0.00049 1.88124 D2868 1.23092 0.00002 -0.00126 0.00164 0.00038 1.23131 D2869 0.00257 0.00001 -0.00349 0.00081 -0.00268 -0.00011 D2870 0.18047 0.00000 -0.00216 0.00121 -0.00094 0.17953 D2871 1.78125 0.00005 0.00050 0.00026 0.00076 1.78201 D2872 0.17987 -0.00001 0.00102 0.00028 0.00130 0.18117 D2873 -0.49007 0.00001 0.00111 0.00050 0.00161 -0.48847 D2874 1.47139 -0.00001 -0.00079 -0.00014 -0.00092 1.47047 D2875 0.80145 0.00001 -0.00070 0.00008 -0.00062 0.80083 D2876 -0.15861 -0.00001 -0.00059 -0.00019 -0.00078 -0.15939 D2877 -0.82856 0.00001 -0.00050 0.00003 -0.00048 -0.82903 D2878 -0.46747 -0.00004 -0.00041 0.00000 -0.00042 -0.46789 D2879 -1.13742 -0.00002 -0.00033 0.00021 -0.00012 -1.13753 D2880 -0.89911 -0.00002 -0.00045 -0.00033 -0.00078 -0.89989 D2881 -1.56905 0.00000 -0.00037 -0.00011 -0.00048 -1.56953 D2882 1.78667 -0.00004 0.00010 -0.00021 -0.00011 1.78656 D2883 1.11673 -0.00002 0.00019 0.00001 0.00020 1.11693 D2884 -1.50282 -0.00002 0.00120 0.00002 0.00122 -1.50160 D2885 -0.00227 0.00002 0.00071 0.00019 0.00089 -0.00138 D2886 0.78285 0.00001 -0.00001 0.00029 0.00027 0.78312 D2887 1.62484 0.00001 0.00066 0.00029 0.00095 1.62579 D2888 0.78397 0.00002 0.00084 0.00004 0.00088 0.78485 D2889 2.38222 -0.00001 0.00108 0.00015 0.00123 2.38345 D2890 -0.78871 0.00001 0.00054 0.00027 0.00081 -0.78790 D2891 -0.00359 0.00001 -0.00017 0.00036 0.00019 -0.00340 D2892 0.83840 0.00000 0.00050 0.00037 0.00087 0.83926 D2893 -0.00247 0.00001 0.00068 0.00011 0.00079 -0.00167 D2894 1.59578 -0.00002 0.00091 0.00023 0.00114 1.59692 D2895 -1.62506 0.00000 0.00002 -0.00004 -0.00002 -1.62508 D2896 -0.83994 0.00000 -0.00069 0.00006 -0.00064 -0.84058 D2897 0.00205 0.00000 -0.00003 0.00007 0.00004 0.00209 D2898 -0.83882 0.00000 0.00016 -0.00019 -0.00003 -0.83885 D2899 0.75943 -0.00003 0.00039 -0.00007 0.00032 0.75974 D2900 -0.78624 0.00001 0.00088 0.00001 0.00088 -0.78536 D2901 -0.00113 0.00001 0.00017 0.00010 0.00027 -0.00087 D2902 0.84086 0.00000 0.00083 0.00011 0.00094 0.84180 D2903 -0.00001 0.00001 0.00102 -0.00015 0.00087 0.00086 D2904 1.59824 -0.00002 0.00125 -0.00003 0.00122 1.59946 D2905 -2.38112 0.00002 -0.00005 -0.00006 -0.00011 -2.38123 D2906 -1.59601 0.00002 -0.00076 0.00003 -0.00073 -1.59674 D2907 -0.75402 0.00001 -0.00009 0.00004 -0.00006 -0.75407 D2908 -1.59488 0.00002 0.00009 -0.00022 -0.00013 -1.59501 D2909 0.00337 -0.00001 0.00032 -0.00010 0.00022 0.00359 D2910 -0.18837 -0.00002 0.00011 0.00017 0.00027 -0.18809 D2911 -1.47044 -0.00001 0.00029 0.00025 0.00055 -1.46989 D2912 0.90507 -0.00003 -0.00067 0.00011 -0.00056 0.90451 D2913 0.46475 0.00000 0.00099 0.00014 0.00114 0.46589 D2914 0.15707 -0.00001 0.00094 0.00041 0.00135 0.15843 D2915 -1.78498 -0.00003 -0.00088 0.00010 -0.00078 -1.78576 D2916 0.47858 -0.00004 -0.00020 -0.00011 -0.00032 0.47826 D2917 -0.80350 -0.00004 -0.00001 -0.00002 -0.00004 -0.80354 D2918 1.57201 -0.00006 -0.00098 -0.00016 -0.00115 1.57086 D2919 1.13169 -0.00002 0.00068 -0.00013 0.00055 1.13224 D2920 0.82402 -0.00003 0.00063 0.00014 0.00077 0.82478 D2921 -1.11804 -0.00005 -0.00119 -0.00017 -0.00137 -1.11941 D2922 1.56970 0.00001 -0.00160 0.00023 -0.00137 1.56833 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.016276 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-2.376617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.154153 -3.427142 2.421049 2 34 0 1.422801 -4.113558 2.446908 3 48 0 1.473845 -2.364050 4.643002 4 48 0 1.241271 -2.630339 0.145226 5 34 0 4.308408 -2.503658 4.948426 6 34 0 5.446325 -2.751201 0.148153 7 48 0 4.161567 0.066296 4.187882 8 48 0 4.891193 0.015653 -0.006015 9 34 0 1.428740 0.447299 4.762489 10 34 0 2.066797 0.021415 -0.004124 11 48 0 1.237179 1.468406 2.224347 12 34 0 5.439377 1.526708 2.317520 13 48 0 4.141648 3.822137 1.742519 14 34 0 5.431323 1.257659 -2.486901 15 34 0 1.414742 4.213409 2.329318 16 48 0 1.231107 1.207434 -2.380349 17 48 0 1.453947 5.217249 -0.288020 18 34 0 1.401773 3.920817 -2.778129 19 34 0 4.286844 5.545410 -0.313049 20 48 0 4.132487 3.601641 -2.163209 21 48 0 4.150051 -0.403297 -4.181761 22 34 0 1.414913 -0.078638 -4.794990 23 48 0 1.455711 -2.861982 -4.363039 24 34 0 4.289301 -3.045925 -4.647561 25 48 0 4.156607 -3.666470 -2.036307 26 34 0 1.428370 -4.354067 -1.982913 27 48 0 -1.541617 -3.805916 2.686548 28 34 0 -4.351949 -4.188908 2.584637 29 48 0 -4.226136 -2.185431 4.305586 30 48 0 -4.544454 -2.863399 0.161462 31 34 0 -1.334987 -2.631333 5.171445 32 34 0 -1.548330 -2.604586 0.146783 33 48 0 -1.531906 0.079503 4.666371 34 48 0 -2.198196 0.010130 0.004637 35 34 0 -4.346465 0.386174 4.907587 36 34 0 -5.016798 -0.003450 0.005660 37 48 0 -4.547750 1.565982 2.412654 38 34 0 -1.553471 1.426628 2.197510 39 48 0 -1.548179 4.228656 1.952172 40 34 0 -1.556831 1.177283 -2.334733 41 34 0 -4.365135 4.323741 2.333834 42 48 0 -4.549140 1.292093 -2.560864 43 48 0 -4.237472 4.813140 -0.262839 44 34 0 -4.368848 4.039904 -2.790302 45 34 0 -1.364158 5.784245 -0.318635 46 48 0 -1.553117 3.988485 -2.407074 47 48 0 -1.546921 -0.439785 -4.637861 48 34 0 -4.361652 -0.158935 -4.910565 49 48 0 -4.241420 -2.650757 -4.025779 50 34 0 -1.352458 -3.182411 -4.841672 51 48 0 -1.543280 -4.080739 -2.240302 52 34 0 -4.359119 -4.450488 -2.096746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055599 0.0049805 0.0049753 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.3853877597 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65891. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94738954 A.U. after 10 cycles Convg = 0.4121D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31722 LenP2D= 65891. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000348189 0.000103582 0.000053320 2 34 0.000497926 -0.000264062 -0.000491025 3 48 0.000129984 0.000287547 -0.000181028 4 48 0.000069687 0.000378274 -0.000084866 5 34 -0.000807512 -0.000329116 0.000279723 6 34 -0.000002288 -0.000396885 0.000021373 7 48 0.000240552 0.000163661 0.000391365 8 48 -0.000088615 -0.000097265 -0.000623369 9 34 0.000118659 -0.000282049 0.000198433 10 34 -0.000026823 -0.000024919 0.000342744 11 48 -0.000309816 0.000202247 -0.000068799 12 34 0.000090920 0.000370558 -0.000166131 13 48 0.000203169 -0.000370381 -0.000051500 14 34 0.000207747 0.000199279 -0.000097779 15 34 -0.000155640 -0.000692948 0.000291261 16 48 0.000350536 -0.000433942 -0.000212959 17 48 -0.000171957 0.000074375 -0.000031627 18 34 -0.000202308 0.000029883 -0.000135354 19 34 -0.000061688 0.000266589 -0.000072791 20 48 -0.000278459 0.000081844 -0.000062202 21 48 -0.000046039 0.000248991 0.000502087 22 34 -0.000438310 -0.000389030 0.000030272 23 48 0.000448631 0.000213556 -0.000508917 24 34 -0.000200312 0.000277189 -0.000071524 25 48 0.000066960 -0.000163084 0.000236380 26 34 -0.000295878 0.000208278 0.000452269 27 48 0.000054667 -0.000079171 -0.000240716 28 34 -0.000063042 0.000211181 0.000209958 29 48 0.000058309 -0.000080549 -0.000119220 30 48 -0.000067667 -0.000484906 0.000012973 31 34 0.000277855 0.000695267 0.000187284 32 34 0.000060423 -0.000015962 -0.000128543 33 48 -0.000341110 -0.000517692 -0.000158253 34 48 -0.000567422 -0.000395010 0.001486395 35 34 0.000054445 -0.000015912 0.000126783 36 34 0.000076138 0.000139001 -0.000354633 37 48 0.000289778 -0.000007268 -0.000016688 38 34 0.000633847 0.000385259 -0.000619953 39 48 0.000040861 0.000109615 0.000136388 40 34 -0.000207995 0.000330568 -0.000191248 41 34 -0.000049308 -0.000073419 -0.000099899 42 48 -0.000300990 0.000073718 0.000054564 43 48 -0.000064405 0.000051600 0.000086950 44 34 0.000065948 0.000036207 -0.000033838 45 34 -0.000108402 -0.000202650 0.000004291 46 48 0.000250407 0.000044456 0.000053334 47 48 0.000106096 0.000019217 -0.000090757 48 34 0.000086167 -0.000338306 0.000035891 49 48 -0.000051775 0.000705046 -0.000093433 50 34 0.000139418 -0.000136008 0.000009615 51 48 -0.000273362 0.000188208 -0.000187355 52 34 0.000213806 -0.000304662 -0.000009245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486395 RMS 0.000290465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399769 RMS 0.000026131 Search for a local minimum. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 DE= -6.98D-05 DEPred=-2.38D-05 R= 2.94D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0104D-01 Trust test= 2.94D+00 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00113 0.00241 0.00426 0.00661 0.00798 Eigenvalues --- 0.00879 0.00911 0.01163 0.01221 0.01268 Eigenvalues --- 0.01371 0.01426 0.01469 0.01550 0.01631 Eigenvalues --- 0.01668 0.01746 0.01800 0.01872 0.01929 Eigenvalues --- 0.02014 0.02031 0.02117 0.02216 0.02245 Eigenvalues --- 0.02254 0.02279 0.02389 0.02401 0.02506 Eigenvalues --- 0.02562 0.02581 0.02620 0.02715 0.02747 Eigenvalues --- 0.02804 0.02897 0.02918 0.03076 0.03140 Eigenvalues --- 0.03218 0.03364 0.03409 0.03483 0.03514 Eigenvalues --- 0.03529 0.03581 0.03705 0.03737 0.03807 Eigenvalues --- 0.03832 0.03865 0.03885 0.04014 0.04258 Eigenvalues --- 0.04344 0.04514 0.04536 0.04654 0.04712 Eigenvalues --- 0.04821 0.04881 0.05034 0.05069 0.05138 Eigenvalues --- 0.05290 0.05477 0.05657 0.05834 0.05920 Eigenvalues --- 0.06191 0.06240 0.06316 0.06594 0.06620 Eigenvalues --- 0.07011 0.07550 0.07632 0.08415 0.09375 Eigenvalues --- 0.10454 0.11184 0.12061 0.12606 0.12899 Eigenvalues --- 0.13250 0.13768 0.13919 0.14377 0.14452 Eigenvalues --- 0.14858 0.15165 0.15423 0.15884 0.15935 Eigenvalues --- 0.16411 0.16487 0.16953 0.17085 0.17342 Eigenvalues --- 0.17955 0.18177 0.18367 0.18765 0.19068 Eigenvalues --- 0.19389 0.19762 0.19891 0.20365 0.20454 Eigenvalues --- 0.20974 0.21185 0.21320 0.21786 0.21962 Eigenvalues --- 0.22057 0.22210 0.22650 0.23019 0.23476 Eigenvalues --- 0.23875 0.24173 0.24388 0.24516 0.24753 Eigenvalues --- 0.24979 0.25310 0.25591 0.26068 0.26509 Eigenvalues --- 0.26568 0.26842 0.27099 0.27357 0.28138 Eigenvalues --- 0.28400 0.28838 0.28924 0.29054 0.29402 Eigenvalues --- 0.29576 0.29778 0.30026 0.30767 0.31020 Eigenvalues --- 0.31332 0.31996 0.33883 0.34483 0.48344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-9.29705331D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.21974 -2.99653 0.56072 0.73337 -0.51730 Iteration 1 RMS(Cart)= 0.00108909 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001735 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.32223 -0.00015 0.00324 -0.00128 0.00200 5.32423 R2 6.87904 -0.00003 -0.00196 0.00209 0.00016 6.87920 R3 7.14585 -0.00002 -0.00531 -0.00052 -0.00579 7.14006 R4 5.09324 -0.00040 -0.00211 -0.00102 -0.00323 5.09001 R5 5.10319 -0.00004 0.00047 0.00058 0.00103 5.10422 R6 7.39795 -0.00003 0.00151 0.00119 0.00271 7.40066 R7 8.08103 0.00004 -0.00338 -0.00059 -0.00396 8.07707 R8 8.43532 0.00004 0.00469 -0.00062 0.00403 8.43934 R9 5.30680 -0.00012 -0.00044 -0.00078 -0.00126 5.30554 R10 5.18579 0.00017 -0.00037 0.00077 0.00038 5.18616 R11 5.65020 0.00005 -0.01799 0.00264 -0.01538 5.63482 R12 8.52578 0.00002 0.00420 0.00027 0.00447 8.53025 R13 6.90140 -0.00011 -0.00561 0.00098 -0.00463 6.89677 R14 5.31816 -0.00010 -0.00015 -0.00009 -0.00022 5.31794 R15 8.57561 -0.00006 -0.00933 -0.00203 -0.01137 8.56425 R16 7.31881 -0.00003 -0.00288 0.00087 -0.00202 7.31679 R17 5.42461 -0.00002 0.00537 -0.00097 0.00447 5.42908 R18 7.32035 -0.00006 0.00094 0.00024 0.00118 7.32153 R19 8.52392 0.00003 0.00944 0.00238 0.01181 8.53573 R20 5.25589 -0.00006 -0.00189 0.00006 -0.00181 5.25407 R21 8.68503 -0.00003 -0.01071 -0.00250 -0.01325 8.67178 R22 8.68187 -0.00004 -0.01196 -0.00184 -0.01384 8.66803 R23 8.54024 0.00000 -0.00495 0.00141 -0.00357 8.53668 R24 7.15402 -0.00002 -0.00255 -0.00068 -0.00326 7.15076 R25 5.18737 0.00010 -0.00101 0.00109 0.00009 5.18745 R26 7.46017 0.00000 -0.00306 0.00129 -0.00177 7.45840 R27 5.27181 -0.00002 0.00184 -0.00102 0.00079 5.27260 R28 8.19840 0.00001 0.00822 0.00373 0.01198 8.21038 R29 7.45140 -0.00004 0.00031 0.00113 0.00146 7.45286 R30 5.07230 0.00026 0.00152 0.00024 0.00170 5.07400 R31 5.34075 0.00014 0.00110 0.00110 0.00222 5.34296 R32 5.09629 0.00006 0.00133 0.00004 0.00140 5.09769 R33 8.04493 0.00002 0.00429 0.00150 0.00581 8.05074 R34 5.32610 -0.00001 0.00215 -0.00088 0.00125 5.32736 R35 7.16439 -0.00010 -0.00486 0.00011 -0.00476 7.15963 R36 5.09310 0.00016 0.00085 0.00178 0.00260 5.09571 R37 8.46938 -0.00005 -0.00113 -0.00202 -0.00319 8.46619 R38 5.33735 0.00014 0.00749 0.00023 0.00777 5.34512 R39 8.54291 0.00007 0.01066 0.00248 0.01316 8.55607 R40 5.33914 0.00007 0.00007 0.00095 0.00102 5.34016 R41 8.04156 -0.00001 -0.00070 0.00120 0.00054 8.04210 R42 5.34131 0.00008 -0.00361 0.00119 -0.00241 5.33890 R43 8.54650 0.00002 0.01106 0.00300 0.01410 8.56060 R44 8.03710 0.00004 -0.00199 0.00202 0.00005 8.03715 R45 8.05335 0.00007 0.00341 0.00154 0.00498 8.05833 R46 8.06622 0.00000 -0.00257 -0.00007 -0.00260 8.06361 R47 5.18265 0.00011 0.00081 0.00152 0.00231 5.18496 R48 5.26014 -0.00001 -0.00427 -0.00016 -0.00438 5.25576 R49 5.26127 -0.00004 -0.00293 0.00000 -0.00286 5.25841 R50 7.12308 0.00003 0.00558 -0.00054 0.00504 7.12812 R51 5.20193 -0.00033 0.00019 -0.00068 -0.00052 5.20141 R52 8.71559 0.00002 -0.00959 -0.00223 -0.01184 8.70374 R53 8.53788 -0.00003 0.00182 0.00194 0.00377 8.54165 R54 7.45433 -0.00001 -0.00185 0.00182 -0.00004 7.45429 R55 8.20574 0.00003 0.00967 0.00279 0.01248 8.21821 R56 5.27440 -0.00016 -0.00094 -0.00089 -0.00184 5.27256 R57 7.42816 0.00001 0.00281 0.00215 0.00498 7.43314 R58 5.10006 -0.00011 0.00041 -0.00062 -0.00022 5.09984 R59 5.32267 0.00009 0.00312 -0.00021 0.00293 5.32560 R60 6.88990 0.00004 0.00082 0.00156 0.00239 6.89229 R61 5.07634 0.00021 -0.00313 0.00166 -0.00150 5.07484 R62 7.39253 0.00010 -0.01719 0.00313 -0.01408 7.37844 R63 5.10086 -0.00007 0.00078 -0.00016 0.00064 5.10150 R64 5.09630 0.00012 0.00382 0.00094 0.00474 5.10105 R65 5.29787 0.00018 0.00077 0.00194 0.00270 5.30057 R66 8.55738 -0.00005 -0.00226 0.00068 -0.00158 8.55580 R67 5.19238 -0.00003 -0.00166 -0.00015 -0.00182 5.19057 R68 7.12038 0.00004 0.00405 -0.00033 0.00371 7.12409 R69 7.16098 -0.00003 -0.00192 -0.00168 -0.00360 7.15738 R70 5.18152 0.00015 0.00090 0.00137 0.00226 5.18378 R71 8.56479 -0.00007 -0.01389 -0.00056 -0.01446 8.55033 R72 8.21147 0.00005 0.00832 0.00265 0.01100 8.22247 R73 5.26945 -0.00002 0.00191 -0.00056 0.00133 5.27078 R74 7.43671 0.00004 0.00402 0.00129 0.00534 7.44204 R75 7.44637 -0.00005 0.00115 0.00049 0.00166 7.44803 R76 5.30610 0.00006 -0.00195 0.00119 -0.00075 5.30534 R77 6.89196 0.00005 -0.00142 0.00070 -0.00073 6.89123 R78 7.32096 0.00001 -0.00212 0.00066 -0.00143 7.31953 R79 5.43247 0.00000 -0.00414 -0.00137 -0.00552 5.42695 R80 7.32928 -0.00004 -0.00124 -0.00107 -0.00229 7.32699 R81 5.32380 -0.00001 0.00129 -0.00070 0.00059 5.32439 R82 5.07952 0.00003 -0.00070 0.00102 0.00031 5.07983 R83 8.47525 -0.00004 -0.00427 -0.00444 -0.00873 8.46651 R84 5.33239 -0.00006 0.00015 -0.00140 -0.00124 5.33114 R85 6.90137 -0.00008 -0.00429 0.00163 -0.00268 6.89870 R86 5.07765 -0.00003 -0.00371 0.00036 -0.00335 5.07430 R87 7.37994 0.00004 -0.00497 0.00383 -0.00116 7.37877 R88 5.32328 -0.00022 -0.00418 -0.00047 -0.00466 5.31862 R89 6.90609 -0.00008 -0.00921 0.00085 -0.00837 6.89772 R90 5.30877 -0.00009 -0.00279 0.00018 -0.00262 5.30615 R91 7.30871 -0.00001 0.00045 0.00024 0.00067 7.30939 R92 5.41715 -0.00001 0.00396 -0.00115 0.00280 5.41995 R93 7.31530 0.00000 -0.00396 0.00049 -0.00349 7.31181 R94 5.07817 0.00021 -0.00009 0.00116 0.00103 5.07921 R95 5.31780 0.00004 0.00177 -0.00066 0.00109 5.31889 R96 5.36331 0.00008 0.00227 0.00061 0.00290 5.36621 R97 6.66886 0.00001 0.00030 0.00323 0.00354 6.67240 R98 7.62509 0.00000 0.00472 0.00101 0.00577 7.63086 R99 5.20861 0.00004 0.00156 0.00110 0.00266 5.21127 R100 5.30930 0.00000 -0.00202 -0.00041 -0.00237 5.30693 R101 8.24065 -0.00005 -0.00401 0.00072 -0.00331 8.23734 R102 8.90098 -0.00002 -0.00308 0.00006 -0.00298 8.89800 R103 9.32487 0.00005 0.00622 0.00063 0.00684 9.33171 R104 4.99668 0.00003 -0.00066 0.00042 -0.00023 4.99645 R105 5.23212 -0.00010 -0.00152 -0.00004 -0.00155 5.23057 R106 7.95813 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0.00168 0.00089 0.00258 0.11857 D1838 -0.37379 0.00002 0.00181 0.00106 0.00286 -0.37093 D1839 1.68108 0.00001 0.00223 0.00093 0.00315 1.68423 D1840 1.83335 0.00000 0.00467 0.00064 0.00530 1.83865 D1841 0.50465 0.00002 0.00226 0.00135 0.00362 0.50827 D1842 -0.15458 0.00003 0.00285 0.00191 0.00474 -0.14984 D1843 -0.64436 0.00003 0.00297 0.00208 0.00503 -0.63933 D1844 1.41050 0.00002 0.00340 0.00194 0.00532 1.41583 D1845 1.56278 0.00001 0.00583 0.00165 0.00746 1.57024 D1846 0.23407 0.00003 0.00342 0.00237 0.00579 0.23986 D1847 -0.93586 0.00002 0.00153 0.00025 0.00178 -0.93408 D1848 -1.42564 0.00002 0.00166 0.00042 0.00207 -1.42357 D1849 0.62923 0.00001 0.00208 0.00029 0.00236 0.63159 D1850 0.78150 0.00000 0.00452 0.00000 0.00450 0.78600 D1851 -0.54720 0.00002 0.00211 0.00071 0.00282 -0.54438 D1852 1.82533 0.00005 0.00137 -0.00042 0.00095 1.82628 D1853 1.33555 0.00005 0.00149 -0.00025 0.00123 1.33678 D1854 -2.89277 0.00005 0.00192 -0.00039 0.00152 -2.89124 D1855 -2.74050 0.00003 0.00436 -0.00068 0.00367 -2.73683 D1856 2.21399 0.00006 0.00194 0.00003 0.00199 2.21597 D1857 0.50488 0.00002 0.00140 0.00075 0.00214 0.50701 D1858 1.38703 0.00001 0.00084 0.00071 0.00154 1.38857 D1859 -0.00239 0.00000 0.00005 0.00009 0.00014 -0.00225 D1860 2.19552 0.00003 0.00108 0.00100 0.00208 2.19760 D1861 -0.88296 0.00001 -0.00036 -0.00011 -0.00048 -0.88345 D1862 -0.00081 0.00000 -0.00092 -0.00015 -0.00107 -0.00188 D1863 -1.39023 -0.00001 -0.00170 -0.00076 -0.00248 -1.39271 D1864 0.80768 0.00002 -0.00068 0.00015 -0.00054 0.80714 D1865 -0.00194 0.00001 -0.00006 -0.00001 -0.00009 -0.00202 D1866 0.88021 0.00000 -0.00062 -0.00005 -0.00068 0.87954 D1867 -0.50920 0.00000 -0.00141 -0.00066 -0.00209 -0.51129 D1868 1.68870 0.00003 -0.00038 0.00024 -0.00014 1.68856 D1869 -1.69075 -0.00003 -0.00039 -0.00052 -0.00092 -1.69168 D1870 -0.80860 -0.00003 -0.00095 -0.00056 -0.00151 -0.81012 D1871 -2.19802 -0.00004 -0.00174 -0.00117 -0.00292 -2.20094 D1872 -0.00011 -0.00001 -0.00071 -0.00026 -0.00098 -0.00109 D1873 0.94511 -0.00001 -0.00086 -0.00041 -0.00127 0.94384 D1874 0.14687 0.00001 0.00129 -0.00093 0.00035 0.14722 D1875 -0.11432 -0.00001 -0.00183 -0.00070 -0.00253 -0.11685 D1876 -1.82193 -0.00001 -0.00111 0.00063 -0.00048 -1.82241 D1877 1.43094 0.00001 0.00104 -0.00021 0.00085 1.43179 D1878 0.63270 0.00003 0.00320 -0.00072 0.00247 0.63517 D1879 0.37151 0.00000 0.00007 -0.00049 -0.00041 0.37110 D1880 -1.33610 0.00001 0.00080 0.00083 0.00164 -1.33446 D1881 0.55227 -0.00003 -0.00188 -0.00041 -0.00230 0.54997 D1882 -0.24596 -0.00001 0.00027 -0.00093 -0.00068 -0.24664 D1883 -0.50715 -0.00003 -0.00285 -0.00070 -0.00356 -0.51072 D1884 -2.21477 -0.00002 -0.00213 0.00063 -0.00151 -2.21628 D1885 -0.77703 0.00000 -0.00300 -0.00009 -0.00308 -0.78010 D1886 -1.57526 0.00002 -0.00085 -0.00060 -0.00146 -1.57672 D1887 -1.83645 -0.00001 -0.00397 -0.00037 -0.00435 -1.84079 D1888 2.73912 0.00000 -0.00325 0.00095 -0.00229 2.73683 D1889 -0.62325 -0.00001 -0.00089 -0.00016 -0.00104 -0.62428 D1890 -1.42148 0.00001 0.00127 -0.00067 0.00058 -1.42090 D1891 -1.68267 -0.00001 -0.00186 -0.00044 -0.00230 -1.68497 D1892 2.89290 -0.00001 -0.00113 0.00088 -0.00025 2.89265 D1893 1.43885 -0.00004 -0.00152 -0.00019 -0.00171 1.43715 D1894 -0.02263 0.00000 -0.00061 -0.00041 -0.00103 -0.02366 D1895 0.47603 0.00002 0.00151 -0.00007 0.00144 0.47747 D1896 -0.23804 0.00000 0.00246 -0.00003 0.00243 -0.23562 D1897 0.94741 0.00001 0.00127 0.00006 0.00133 0.94874 D1898 -1.64783 0.00002 -0.00025 0.00012 -0.00014 -1.64797 D1899 -1.38960 0.00000 -0.00002 -0.00016 -0.00018 -1.38978 D1900 -1.54410 -0.00002 -0.00178 -0.00033 -0.00210 -1.54620 D1901 -1.04544 0.00001 0.00034 0.00001 0.00036 -1.04507 D1902 -1.75951 -0.00001 0.00129 0.00005 0.00135 -1.75816 D1903 -0.57406 -0.00001 0.00010 0.00014 0.00025 -0.57380 D1904 3.11389 0.00000 -0.00142 0.00020 -0.00122 3.11267 D1905 -2.91107 -0.00002 -0.00119 -0.00008 -0.00126 -2.91233 D1906 -1.72459 -0.00004 -0.00248 -0.00041 -0.00288 -1.72747 D1907 -1.22592 -0.00002 -0.00035 -0.00007 -0.00042 -1.22634 D1908 -1.94000 -0.00004 0.00060 -0.00003 0.00057 -1.93943 D1909 -0.75454 -0.00003 -0.00059 0.00006 -0.00053 -0.75507 D1910 2.93340 -0.00002 -0.00211 0.00012 -0.00200 2.93140 D1911 -3.09155 -0.00004 -0.00188 -0.00016 -0.00204 -3.09359 D1912 -0.47687 0.00002 0.00034 -0.00008 0.00027 -0.47661 D1913 0.02179 0.00004 0.00247 0.00026 0.00273 0.02452 D1914 -0.69229 0.00002 0.00342 0.00029 0.00372 -0.68857 D1915 0.49317 0.00002 0.00223 0.00039 0.00262 0.49579 D1916 -2.10207 0.00004 0.00070 0.00045 0.00115 -2.10092 D1917 -1.84384 0.00001 0.00094 0.00016 0.00111 -1.84273 D1918 0.45938 0.00003 0.00117 -0.00039 0.00077 0.46015 D1919 0.95805 0.00005 0.00330 -0.00005 0.00324 0.96128 D1920 0.24397 0.00003 0.00424 -0.00001 0.00422 0.24819 D1921 1.42943 0.00004 0.00306 0.00008 0.00312 1.43255 D1922 -1.16581 0.00005 0.00153 0.00014 0.00165 -1.16416 D1923 -0.90758 0.00003 0.00176 -0.00015 0.00161 -0.90597 D1924 -0.95617 0.00001 0.00031 0.00032 0.00063 -0.95554 D1925 0.23911 0.00000 -0.00127 0.00058 -0.00069 0.23842 D1926 -0.47954 0.00000 -0.00082 0.00001 -0.00081 -0.48034 D1927 0.01947 0.00000 0.00112 0.00050 0.00163 0.02109 D1928 1.38571 -0.00001 0.00034 0.00029 0.00063 1.38634 D1929 1.64719 -0.00002 0.00068 0.00030 0.00098 1.64818 D1930 -0.49644 -0.00001 -0.00032 -0.00045 -0.00079 -0.49722 D1931 0.69884 -0.00002 -0.00190 -0.00020 -0.00210 0.69674 D1932 -0.01981 -0.00001 -0.00146 -0.00076 -0.00222 -0.02203 D1933 0.47920 -0.00001 0.00049 -0.00027 0.00021 0.47941 D1934 1.84544 -0.00002 -0.00029 -0.00049 -0.00078 1.84466 D1935 2.10692 -0.00003 0.00005 -0.00047 -0.00043 2.10650 D1936 -1.43593 -0.00002 -0.00186 0.00012 -0.00175 -1.43768 D1937 -0.24065 -0.00003 -0.00344 0.00037 -0.00307 -0.24372 D1938 -0.95930 -0.00003 -0.00300 -0.00019 -0.00318 -0.96249 D1939 -0.46030 -0.00002 -0.00105 0.00030 -0.00075 -0.46105 D1940 0.90595 -0.00003 -0.00183 0.00009 -0.00175 0.90420 D1941 1.16743 -0.00004 -0.00149 0.00010 -0.00139 1.16604 D1942 0.57053 0.00001 0.00058 0.00003 0.00060 0.57113 D1943 1.76581 0.00000 -0.00100 0.00029 -0.00071 1.76509 D1944 1.04716 0.00001 -0.00056 -0.00028 -0.00083 1.04633 D1945 1.54616 0.00001 0.00139 0.00021 0.00160 1.54776 D1946 2.91241 0.00000 0.00061 0.00000 0.00060 2.91301 D1947 -3.10930 -0.00001 0.00095 0.00001 0.00096 -3.10834 D1948 0.74893 0.00003 0.00053 0.00011 0.00063 0.74956 D1949 1.94421 0.00002 -0.00105 0.00037 -0.00069 1.94352 D1950 1.22556 0.00002 -0.00060 -0.00020 -0.00081 1.22475 D1951 1.72456 0.00003 0.00134 0.00029 0.00163 1.72619 D1952 3.09081 0.00002 0.00056 0.00008 0.00063 3.09144 D1953 -2.93090 0.00001 0.00090 0.00009 0.00099 -2.92991 D1954 0.73626 0.00005 -0.00002 0.00007 0.00007 0.73633 D1955 1.40420 0.00005 -0.00042 0.00005 -0.00036 1.40384 D1956 0.80299 0.00000 0.00008 -0.00031 -0.00022 0.80277 D1957 1.47093 0.00000 -0.00033 -0.00033 -0.00065 1.47027 D1958 -0.47649 0.00000 -0.00144 0.00001 -0.00143 -0.47792 D1959 0.19144 0.00000 -0.00184 -0.00002 -0.00186 0.18959 D1960 -1.13082 0.00000 -0.00201 0.00022 -0.00178 -1.13259 D1961 -0.46288 0.00000 -0.00241 0.00020 -0.00221 -0.46509 D1962 -0.82359 -0.00001 -0.00202 -0.00049 -0.00250 -0.82608 D1963 -0.15565 -0.00001 -0.00242 -0.00051 -0.00293 -0.15858 D1964 -1.56850 0.00000 -0.00019 -0.00023 -0.00042 -1.56891 D1965 -0.90056 0.00000 -0.00059 -0.00026 -0.00085 -0.90141 D1966 -1.54692 0.00002 -0.00130 0.00041 -0.00090 -1.54781 D1967 -1.83353 0.00000 -0.00060 0.00043 -0.00018 -1.83371 D1968 -0.95751 0.00000 -0.00061 0.00042 -0.00020 -0.95772 D1969 0.20087 -0.00003 -0.00243 -0.00008 -0.00253 0.19834 D1970 0.87880 0.00000 -0.00146 -0.00010 -0.00158 0.87722 D1971 -0.26481 0.00002 0.00059 0.00038 0.00098 -0.26384 D1972 -0.55143 0.00000 0.00128 0.00040 0.00169 -0.54973 D1973 0.32459 0.00000 0.00127 0.00039 0.00167 0.32626 D1974 1.48298 -0.00002 -0.00055 -0.00011 -0.00066 1.48232 D1975 2.16091 0.00000 0.00042 -0.00014 0.00029 2.16120 D1976 -1.31489 0.00002 -0.00127 0.00012 -0.00115 -1.31604 D1977 -1.60150 -0.00001 -0.00058 0.00014 -0.00043 -1.60194 D1978 -0.72548 0.00000 -0.00059 0.00012 -0.00046 -0.72594 D1979 0.43290 -0.00003 -0.00241 -0.00037 -0.00278 0.43011 D1980 1.11083 -0.00001 -0.00144 -0.00040 -0.00184 1.10899 D1981 0.78141 -0.00001 -0.00113 -0.00033 -0.00144 0.77997 D1982 0.49480 -0.00003 -0.00044 -0.00030 -0.00073 0.49407 D1983 1.37082 -0.00003 -0.00045 -0.00032 -0.00075 1.37007 D1984 2.52920 -0.00005 -0.00227 -0.00082 -0.00307 2.52612 D1985 -3.07606 -0.00003 -0.00130 -0.00084 -0.00213 -3.07818 D1986 0.28546 0.00003 -0.00051 0.00019 -0.00031 0.28516 D1987 -0.00115 0.00000 0.00019 0.00022 0.00041 -0.00074 D1988 0.87487 0.00001 0.00018 0.00020 0.00039 0.87525 D1989 2.03325 -0.00002 -0.00164 -0.00030 -0.00194 2.03131 D1990 2.71118 0.00000 -0.00067 -0.00032 -0.00099 2.71019 D1991 -2.71186 -0.00006 -0.00383 -0.00071 -0.00454 -2.71640 D1992 -1.50008 -0.00003 -0.00107 -0.00063 -0.00167 -1.50175 D1993 -3.05717 0.00000 -0.00099 0.00031 -0.00068 -3.05785 D1994 1.85323 0.00001 0.00135 0.00180 0.00316 1.85639 D1995 -1.55852 0.00001 0.00069 -0.00068 0.00001 -1.55851 D1996 0.76725 0.00003 -0.00129 -0.00003 -0.00132 0.76593 D1997 -3.13961 0.00003 0.00111 0.00054 0.00165 -3.13796 D1998 2.38976 0.00003 0.00025 0.00011 0.00037 2.39012 D1999 1.55363 0.00000 -0.00123 -0.00044 -0.00167 1.55196 D2000 1.55096 0.00003 -0.00171 -0.00016 -0.00187 1.54908 D2001 0.00408 0.00000 -0.00179 -0.00002 -0.00181 0.00226 D2002 2.38040 0.00000 0.00062 0.00054 0.00116 2.38156 D2003 1.62659 0.00000 -0.00024 0.00012 -0.00013 1.62646 D2004 0.79046 -0.00003 -0.00172 -0.00043 -0.00216 0.78830 D2005 0.78778 0.00000 -0.00220 -0.00015 -0.00237 0.78542 D2006 -2.37901 0.00002 -0.00082 -0.00028 -0.00110 -2.38011 D2007 -0.00268 0.00001 0.00158 0.00028 0.00187 -0.00082 D2008 -0.75650 0.00001 0.00072 -0.00014 0.00058 -0.75592 D2009 -1.59263 -0.00001 -0.00076 -0.00069 -0.00146 -1.59408 D2010 -1.59530 0.00002 -0.00124 -0.00041 -0.00166 -1.59696 D2011 -1.62110 0.00000 -0.00178 -0.00040 -0.00218 -1.62328 D2012 0.75523 0.00000 0.00063 0.00016 0.00079 0.75601 D2013 0.00141 0.00000 -0.00023 -0.00027 -0.00050 0.00091 D2014 -0.83471 -0.00003 -0.00171 -0.00082 -0.00254 -0.83725 D2015 -0.83739 0.00000 -0.00219 -0.00054 -0.00274 -0.84013 D2016 -0.78098 0.00000 -0.00256 0.00034 -0.00222 -0.78319 D2017 1.59535 0.00000 -0.00015 0.00090 0.00076 1.59611 D2018 0.84153 0.00000 -0.00101 0.00048 -0.00053 0.84100 D2019 0.00541 -0.00002 -0.00250 -0.00007 -0.00257 0.00284 D2020 0.00273 0.00000 -0.00298 0.00021 -0.00277 -0.00004 D2021 -0.77774 0.00001 -0.00244 -0.00013 -0.00259 -0.78033 D2022 1.59858 0.00001 -0.00003 0.00043 0.00039 1.59897 D2023 0.84477 0.00001 -0.00090 0.00000 -0.00090 0.84386 D2024 0.00864 -0.00002 -0.00238 -0.00055 -0.00294 0.00570 D2025 0.00596 0.00001 -0.00286 -0.00027 -0.00314 0.00282 D2026 -0.79135 0.00002 0.00151 0.00091 0.00242 -0.78893 D2027 0.19992 0.00002 -0.00182 0.00012 -0.00170 0.19822 D2028 3.01204 0.00003 0.00081 0.00054 0.00134 3.01339 D2029 -2.38322 0.00003 0.00263 0.00102 0.00366 -2.37957 D2030 -1.46298 0.00005 0.00315 0.00148 0.00463 -1.45835 D2031 -1.46134 0.00003 0.00338 0.00115 0.00450 -1.45684 D2032 0.78821 -0.00001 -0.00794 -0.00138 -0.00928 0.77893 D2033 2.41114 0.00002 -0.00215 -0.00024 -0.00244 2.40870 D2034 1.21005 0.00000 -0.00291 -0.00031 -0.00323 1.20682 D2035 0.01750 0.00000 0.00236 0.00063 0.00300 0.02050 D2036 1.00877 0.00000 -0.00097 -0.00016 -0.00113 1.00765 D2037 -2.46229 0.00001 0.00166 0.00026 0.00192 -2.46037 D2038 -1.57437 0.00001 0.00348 0.00074 0.00423 -1.57014 D2039 -0.65413 0.00003 0.00400 0.00120 0.00521 -0.64892 D2040 -0.65249 0.00001 0.00423 0.00087 0.00508 -0.64741 D2041 1.59706 -0.00003 -0.00709 -0.00166 -0.00870 1.58836 D2042 -3.06320 0.00000 -0.00130 -0.00052 -0.00186 -3.06506 D2043 2.01890 -0.00001 -0.00206 -0.00059 -0.00266 2.01625 D2044 2.58461 0.00001 0.00185 0.00028 0.00213 2.58674 D2045 -2.70731 0.00000 -0.00149 -0.00051 -0.00199 -2.70930 D2046 0.10481 0.00001 0.00114 -0.00009 0.00105 0.10586 D2047 0.99273 0.00001 0.00297 0.00039 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1.12283 D2733 0.00146 0.00000 -0.00075 0.00004 -0.00071 0.00075 D2734 0.78924 -0.00001 -0.00092 -0.00024 -0.00117 0.78807 D2735 1.62820 0.00000 -0.00007 -0.00014 -0.00020 1.62799 D2736 2.38447 0.00000 -0.00007 -0.00023 -0.00030 2.38416 D2737 0.78586 -0.00001 -0.00075 -0.00013 -0.00089 0.78497 D2738 -0.78335 0.00000 -0.00104 0.00005 -0.00099 -0.78433 D2739 0.00443 0.00000 -0.00121 -0.00023 -0.00144 0.00298 D2740 0.84338 0.00000 -0.00035 -0.00012 -0.00047 0.84291 D2741 1.59965 0.00001 -0.00036 -0.00022 -0.00057 1.59908 D2742 0.00105 0.00000 -0.00104 -0.00012 -0.00116 -0.00011 D2743 -1.62741 0.00000 -0.00069 0.00023 -0.00045 -1.62787 D2744 -0.83964 -0.00001 -0.00086 -0.00005 -0.00091 -0.84055 D2745 -0.00068 0.00000 0.00000 0.00006 0.00006 -0.00062 D2746 0.75559 0.00000 0.00000 -0.00004 -0.00004 0.75555 D2747 -0.84302 -0.00001 -0.00069 0.00006 -0.00063 -0.84364 D2748 -0.78841 0.00003 -0.00020 0.00050 0.00032 -0.78809 D2749 -0.00063 0.00002 -0.00037 0.00022 -0.00014 -0.00077 D2750 0.83833 0.00003 0.00049 0.00032 0.00083 0.83916 D2751 1.59460 0.00003 0.00048 0.00023 0.00073 1.59533 D2752 -0.00401 0.00002 -0.00020 0.00033 0.00014 -0.00387 D2753 -2.38352 0.00000 -0.00021 0.00036 0.00015 -2.38338 D2754 -1.59575 -0.00001 -0.00038 0.00008 -0.00031 -1.59606 D2755 -0.75679 0.00000 0.00048 0.00019 0.00066 -0.75613 D2756 -0.00052 0.00001 0.00047 0.00009 0.00056 0.00004 D2757 -1.59913 0.00000 -0.00021 0.00019 -0.00003 -1.59915 D2758 1.54961 0.00002 0.00200 0.00037 0.00240 1.55201 D2759 0.84633 0.00000 0.00023 0.00020 0.00043 0.84675 D2760 -0.11587 0.00001 -0.00067 0.00037 -0.00031 -0.11618 D2761 0.19625 0.00000 0.00255 0.00050 0.00306 0.19931 D2762 -0.76595 0.00002 0.00165 0.00067 0.00232 -0.76363 D2763 1.04949 -0.00002 0.00189 0.00004 0.00193 1.05142 D2764 0.08729 -0.00001 0.00098 0.00021 0.00120 0.08848 D2765 -0.93504 0.00000 0.00219 0.00008 0.00226 -0.93278 D2766 -1.89724 0.00001 0.00128 0.00025 0.00153 -1.89571 D2767 -1.95540 0.00001 0.00160 0.00019 0.00180 -1.95360 D2768 -2.91760 0.00002 0.00070 0.00036 0.00107 -2.91653 D2769 1.56915 0.00000 -0.00090 0.00009 -0.00081 1.56834 D2770 -0.00234 0.00001 0.00059 0.00007 0.00067 -0.00167 D2771 0.92234 0.00000 0.00148 -0.00004 0.00143 0.92377 D2772 -0.92875 0.00002 0.00007 0.00022 0.00028 -0.92846 D2773 -0.00407 0.00001 0.00095 0.00011 0.00105 -0.00302 D2774 0.73577 0.00001 -0.00118 -0.00021 -0.00139 0.73437 D2775 -0.32829 0.00002 -0.00058 -0.00009 -0.00070 -0.32898 D2776 -0.87052 0.00001 -0.00025 -0.00002 -0.00028 -0.87080 D2777 0.67160 0.00003 -0.00059 -0.00011 -0.00070 0.67090 D2778 -1.36595 0.00003 -0.00005 0.00027 0.00022 -1.36573 D2779 1.32199 -0.00001 -0.00034 -0.00032 -0.00067 1.32133 D2780 0.25794 0.00001 0.00026 -0.00020 0.00003 0.25797 D2781 -0.28430 -0.00001 0.00059 -0.00013 0.00045 -0.28384 D2782 1.25783 0.00002 0.00025 -0.00022 0.00003 1.25786 D2783 -0.77972 0.00001 0.00079 0.00016 0.00095 -0.77877 D2784 1.60684 0.00000 -0.00093 -0.00024 -0.00117 1.60567 D2785 0.54279 0.00002 -0.00033 -0.00012 -0.00047 0.54232 D2786 0.00055 0.00000 0.00000 -0.00005 -0.00005 0.00050 D2787 1.54268 0.00003 -0.00034 -0.00013 -0.00047 1.54220 D2788 -0.49487 0.00002 0.00020 0.00025 0.00045 -0.49443 D2789 -1.09622 0.00002 -0.00066 -0.00001 -0.00067 -1.09688 D2790 -2.16027 0.00003 -0.00006 0.00011 0.00003 -2.16024 D2791 -2.70250 0.00001 0.00027 0.00018 0.00045 -2.70205 D2792 -1.16038 0.00004 -0.00007 0.00010 0.00003 -1.16035 D2793 3.08526 0.00003 0.00047 0.00047 0.00094 3.08620 D2794 -0.41711 0.00000 -0.00052 -0.00026 -0.00078 -0.41790 D2795 -1.48116 0.00001 0.00008 -0.00014 -0.00009 -1.48125 D2796 -2.02340 -0.00001 0.00041 -0.00007 0.00034 -2.02306 D2797 -0.48128 0.00002 0.00006 -0.00016 -0.00009 -0.48136 D2798 -2.51882 0.00001 0.00060 0.00022 0.00083 -2.51799 D2799 -1.60992 0.00000 0.00128 0.00019 0.00147 -1.60846 D2800 -0.54700 0.00000 -0.00209 -0.00017 -0.00226 -0.54926 D2801 -1.54413 -0.00002 0.00028 0.00008 0.00037 -1.54376 D2802 0.49377 -0.00001 0.00092 -0.00040 0.00052 0.49429 D2803 -0.00169 0.00000 0.00002 -0.00017 -0.00015 -0.00185 D2804 -1.32479 0.00003 0.00026 0.00023 0.00049 -1.32430 D2805 -0.26187 0.00003 -0.00311 -0.00013 -0.00323 -0.26510 D2806 -1.25900 0.00000 -0.00073 0.00012 -0.00060 -1.25960 D2807 0.77890 0.00002 -0.00010 -0.00036 -0.00045 0.77845 D2808 0.28344 0.00003 -0.00100 -0.00013 -0.00113 0.28231 D2809 -0.74038 0.00001 0.00111 0.00036 0.00147 -0.73891 D2810 0.32254 0.00001 -0.00226 0.00000 -0.00226 0.32028 D2811 -0.67459 -0.00002 0.00012 0.00025 0.00037 -0.67422 D2812 1.36331 -0.00001 0.00075 -0.00023 0.00052 1.36383 D2813 0.86785 0.00001 -0.00015 0.00000 -0.00015 0.86769 D2814 0.41406 0.00000 -0.00067 0.00027 -0.00039 0.41367 D2815 1.47699 0.00000 -0.00404 -0.00008 -0.00412 1.47287 D2816 0.47986 -0.00002 -0.00167 0.00017 -0.00149 0.47837 D2817 2.51776 -0.00001 -0.00103 -0.00032 -0.00134 2.51642 D2818 2.02229 0.00000 -0.00193 -0.00009 -0.00201 2.02028 D2819 1.09512 -0.00001 0.00000 0.00012 0.00012 1.09524 D2820 2.15804 -0.00001 -0.00336 -0.00023 -0.00360 2.15444 D2821 1.16091 -0.00003 -0.00099 0.00001 -0.00097 1.15994 D2822 -3.08437 -0.00002 -0.00035 -0.00047 -0.00082 -3.08519 D2823 2.70335 -0.00001 -0.00126 -0.00024 -0.00150 2.70185 D2824 -0.19867 0.00000 -0.00192 -0.00042 -0.00234 -0.20101 D2825 0.76193 0.00000 -0.00074 -0.00055 -0.00131 0.76063 D2826 -1.05192 0.00003 -0.00117 0.00002 -0.00114 -1.05306 D2827 -0.09132 0.00003 0.00001 -0.00010 -0.00011 -0.09143 D2828 -0.85007 0.00001 0.00059 0.00014 0.00073 -0.84933 D2829 0.11053 0.00001 0.00176 0.00002 0.00177 0.11230 D2830 1.95996 0.00000 -0.00138 -0.00026 -0.00161 1.95834 D2831 2.92056 -0.00001 -0.00020 -0.00038 -0.00058 2.91998 D2832 0.93388 0.00001 -0.00053 0.00005 -0.00047 0.93341 D2833 1.89449 0.00001 0.00065 -0.00007 0.00056 1.89505 D2834 -0.18977 0.00001 -0.00134 0.00026 -0.00108 -0.19084 D2835 -1.47206 0.00001 0.00005 0.00008 0.00012 -1.47194 D2836 0.15530 0.00001 0.00122 0.00044 0.00167 0.15697 D2837 0.46475 0.00002 -0.00028 0.00002 -0.00026 0.46448 D2838 -1.78719 0.00003 0.00023 0.00046 0.00069 -1.78650 D2839 0.89646 0.00000 -0.00025 0.00015 -0.00010 0.89636 D2840 0.47356 0.00000 -0.00108 0.00001 -0.00107 0.47250 D2841 -0.80873 0.00000 0.00030 -0.00017 0.00013 -0.80860 D2842 0.81863 0.00000 0.00148 0.00019 0.00168 0.82031 D2843 1.12807 0.00001 -0.00002 -0.00023 -0.00025 1.12782 D2844 -1.12386 0.00002 0.00049 0.00021 0.00070 -1.12316 D2845 1.55979 -0.00001 0.00001 -0.00010 -0.00009 1.55970 D2846 -0.00007 -0.00001 -0.00077 -0.00016 -0.00093 -0.00100 D2847 2.85347 -0.00001 0.00069 -0.00021 0.00048 2.85396 D2848 2.20353 0.00001 0.00057 0.00005 0.00062 2.20415 D2849 0.97212 0.00001 -0.00273 -0.00089 -0.00362 0.96850 D2850 1.15176 0.00000 -0.00088 -0.00015 -0.00103 1.15073 D2851 -1.15004 0.00000 -0.00046 -0.00021 -0.00068 -1.15072 D2852 1.70349 -0.00001 0.00100 -0.00026 0.00074 1.70424 D2853 1.05355 0.00002 0.00088 0.00000 0.00087 1.05443 D2854 -0.17786 0.00001 -0.00242 -0.00094 -0.00336 -0.18122 D2855 0.00178 0.00000 -0.00057 -0.00020 -0.00077 0.00101 D2856 -2.20056 -0.00001 -0.00014 -0.00022 -0.00037 -2.20092 D2857 0.65298 -0.00001 0.00132 -0.00026 0.00105 0.65403 D2858 0.00304 0.00001 0.00120 0.00000 0.00118 0.00422 D2859 -1.22838 0.00001 -0.00209 -0.00095 -0.00305 -1.23143 D2860 -1.04874 0.00000 -0.00025 -0.00020 -0.00046 -1.04919 D2861 -2.85190 -0.00001 -0.00025 0.00002 -0.00024 -2.85214 D2862 0.00164 -0.00001 0.00121 -0.00003 0.00118 0.00282 D2863 -0.64830 0.00001 0.00109 0.00023 0.00131 -0.64699 D2864 -1.87972 0.00001 -0.00221 -0.00071 -0.00292 -1.88264 D2865 -1.70008 0.00000 -0.00036 0.00003 -0.00033 -1.70041 D2866 -0.97229 -0.00001 0.00043 -0.00022 0.00021 -0.97209 D2867 1.88124 -0.00001 0.00190 -0.00027 0.00163 1.88287 D2868 1.23131 0.00001 0.00177 0.00000 0.00176 1.23306 D2869 -0.00011 0.00001 -0.00152 -0.00095 -0.00248 -0.00259 D2870 0.17953 0.00000 0.00032 -0.00020 0.00012 0.17964 D2871 1.78201 0.00003 0.00087 0.00043 0.00129 1.78330 D2872 0.18117 -0.00001 0.00173 0.00025 0.00199 0.18316 D2873 -0.48847 0.00001 0.00223 0.00031 0.00255 -0.48591 D2874 1.47047 0.00000 -0.00068 0.00011 -0.00057 1.46990 D2875 0.80083 0.00001 -0.00018 0.00018 -0.00001 0.80083 D2876 -0.15939 -0.00001 -0.00080 -0.00018 -0.00098 -0.16037 D2877 -0.82903 0.00001 -0.00031 -0.00011 -0.00041 -0.82945 D2878 -0.46789 -0.00002 -0.00030 0.00023 -0.00006 -0.46795 D2879 -1.13753 -0.00001 0.00020 0.00030 0.00050 -1.13703 D2880 -0.89989 -0.00002 -0.00067 0.00001 -0.00065 -0.90055 D2881 -1.56953 0.00000 -0.00017 0.00008 -0.00009 -1.56962 D2882 1.78656 -0.00003 0.00002 -0.00026 -0.00023 1.78634 D2883 1.11693 -0.00001 0.00052 -0.00019 0.00034 1.11726 D2884 -1.50160 -0.00002 0.00115 -0.00045 0.00070 -1.50089 D2885 -0.00138 0.00001 0.00103 -0.00003 0.00099 -0.00038 D2886 0.78312 0.00001 0.00065 0.00012 0.00077 0.78389 D2887 1.62579 0.00001 0.00106 0.00021 0.00127 1.62706 D2888 0.78485 0.00001 0.00136 -0.00038 0.00098 0.78583 D2889 2.38345 -0.00002 0.00106 -0.00008 0.00099 2.38443 D2890 -0.78790 0.00001 0.00082 0.00014 0.00097 -0.78693 D2891 -0.00340 0.00001 0.00044 0.00030 0.00074 -0.00267 D2892 0.83926 0.00000 0.00085 0.00039 0.00124 0.84051 D2893 -0.00167 0.00001 0.00115 -0.00020 0.00095 -0.00073 D2894 1.59692 -0.00002 0.00086 0.00010 0.00096 1.59788 D2895 -1.62508 0.00000 -0.00005 -0.00003 -0.00009 -1.62516 D2896 -0.84058 0.00000 -0.00043 0.00013 -0.00032 -0.84090 D2897 0.00209 0.00000 -0.00002 0.00021 0.00019 0.00228 D2898 -0.83885 0.00000 0.00028 -0.00037 -0.00010 -0.83896 D2899 0.75974 -0.00003 -0.00002 -0.00008 -0.00009 0.75965 D2900 -0.78536 0.00000 0.00092 0.00013 0.00105 -0.78431 D2901 -0.00087 0.00000 0.00054 0.00028 0.00082 -0.00005 D2902 0.84180 0.00000 0.00096 0.00037 0.00133 0.84313 D2903 0.00086 0.00000 0.00125 -0.00022 0.00103 0.00189 D2904 1.59946 -0.00002 0.00096 0.00008 0.00104 1.60050 D2905 -2.38123 0.00001 -0.00009 0.00008 -0.00002 -2.38125 D2906 -1.59674 0.00001 -0.00048 0.00024 -0.00025 -1.59699 D2907 -0.75407 0.00001 -0.00006 0.00033 0.00026 -0.75381 D2908 -1.59501 0.00001 0.00024 -0.00026 -0.00004 -1.59505 D2909 0.00359 -0.00002 -0.00006 0.00004 -0.00003 0.00356 D2910 -0.18809 -0.00001 0.00024 -0.00015 0.00009 -0.18800 D2911 -1.46989 -0.00001 0.00041 -0.00013 0.00027 -1.46962 D2912 0.90451 -0.00002 -0.00068 -0.00004 -0.00073 0.90378 D2913 0.46589 -0.00001 0.00137 -0.00029 0.00106 0.46695 D2914 0.15843 0.00000 0.00154 0.00031 0.00185 0.16027 D2915 -1.78576 -0.00001 -0.00102 -0.00003 -0.00106 -1.78683 D2916 0.47826 -0.00002 -0.00038 -0.00040 -0.00079 0.47747 D2917 -0.80354 -0.00002 -0.00021 -0.00038 -0.00061 -0.80415 D2918 1.57086 -0.00003 -0.00130 -0.00030 -0.00161 1.56925 D2919 1.13224 -0.00002 0.00076 -0.00055 0.00017 1.13242 D2920 0.82478 -0.00001 0.00092 0.00006 0.00096 0.82574 D2921 -1.11941 -0.00002 -0.00164 -0.00028 -0.00195 -1.12136 D2922 1.56833 0.00002 -0.00077 0.00046 -0.00031 1.56802 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.022891 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-1.015811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.150244 -3.117470 2.808132 2 34 0 1.417084 -3.793023 2.915585 3 48 0 1.471579 -1.798248 4.890517 4 48 0 1.242330 -2.594069 0.453126 5 34 0 4.304238 -1.905060 5.208422 6 34 0 5.448790 -2.721021 0.473135 7 48 0 4.157831 0.560111 4.154397 8 48 0 4.903273 0.011861 -0.004165 9 34 0 1.424556 1.007611 4.680109 10 34 0 2.074768 0.018941 -0.004572 11 48 0 1.236551 1.713432 2.035360 12 34 0 5.442248 1.788380 2.126366 13 48 0 4.142377 3.997012 1.280568 14 34 0 5.439927 0.956776 -2.612044 15 34 0 1.413580 4.451615 1.818320 16 48 0 1.232746 0.915122 -2.500750 17 48 0 1.452847 5.144302 -0.899460 18 34 0 1.405172 3.561090 -3.217441 19 34 0 4.285205 5.470964 -0.959726 20 48 0 4.135435 3.319802 -2.564753 21 48 0 4.152343 -0.887626 -4.104304 22 34 0 1.418149 -0.639315 -4.753338 23 48 0 1.458958 -3.349524 -3.995402 24 34 0 4.290657 -3.564808 -4.258811 25 48 0 4.155554 -3.877301 -1.592660 26 34 0 1.426864 -4.554559 -1.459436 27 48 0 -1.539677 -3.462562 3.114614 28 34 0 -4.351396 -3.855800 3.056591 29 48 0 -4.228149 -1.664744 4.531329 30 48 0 -4.545733 -2.826965 0.494368 31 34 0 -1.341040 -1.996254 5.441696 32 34 0 -1.547717 -2.571283 0.451505 33 48 0 -1.537240 0.627746 4.621388 34 48 0 -2.208469 0.007023 0.002416 35 34 0 -4.350971 0.959027 4.827888 36 34 0 -5.022369 -0.003565 0.003794 37 48 0 -4.549509 1.839894 2.212539 38 34 0 -1.553176 1.672902 2.012282 39 48 0 -1.547938 4.427665 1.442416 40 34 0 -1.556025 0.894636 -2.457842 41 34 0 -4.365680 4.567319 1.809409 42 48 0 -4.549337 0.983239 -2.699052 43 48 0 -4.237144 4.747452 -0.825995 44 34 0 -4.369816 3.684069 -3.244709 45 34 0 -1.362516 5.702578 -0.996421 46 48 0 -1.552762 3.675758 -2.859812 47 48 0 -1.547033 -0.980246 -4.553669 48 34 0 -4.361505 -0.733006 -4.859823 49 48 0 -4.237733 -3.102376 -3.691560 50 34 0 -1.349766 -3.727008 -4.436603 51 48 0 -1.541011 -4.312967 -1.749738 52 34 0 -4.358556 -4.666009 -1.564125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055628 0.0049785 0.0049761 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.9203469615 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65896. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1491.94737411 A.U. after 11 cycles Convg = 0.4993D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65896. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000166415 0.000151558 -0.000028702 2 34 0.000456629 -0.000383636 -0.000678914 3 48 0.000259820 0.000364415 0.000017640 4 48 0.000038950 0.000411905 0.000004252 5 34 -0.000627790 -0.000326768 0.000177654 6 34 0.000039047 -0.000339209 0.000131572 7 48 0.000219431 0.000315718 0.000446992 8 48 -0.000059508 -0.000128139 -0.000389917 9 34 -0.000029646 -0.000265916 -0.000078061 10 34 -0.000139962 -0.000091211 0.000250733 11 48 -0.000088369 0.000276128 -0.000075011 12 34 0.000031219 0.000213878 -0.000127614 13 48 0.000332588 -0.000374130 0.000038797 14 34 0.000014847 0.000154004 0.000048474 15 34 -0.000180610 -0.000638606 0.000193420 16 48 0.000195764 -0.000340029 -0.000104082 17 48 -0.000119417 -0.000089089 -0.000139366 18 34 -0.000083087 0.000107361 -0.000170303 19 34 -0.000117664 0.000257834 -0.000139510 20 48 -0.000319414 0.000181756 -0.000076249 21 48 0.000253262 0.000411847 0.000388565 22 34 -0.000209908 -0.000318091 0.000070770 23 48 0.000292697 0.000216749 -0.000323162 24 34 -0.000287271 -0.000037997 -0.000220546 25 48 0.000074017 -0.000178824 0.000183581 26 34 -0.000275022 0.000113231 0.000206057 27 48 0.000105164 -0.000091273 0.000000749 28 34 -0.000016444 0.000108011 0.000145688 29 48 -0.000050017 -0.000185041 -0.000066555 30 48 -0.000183219 -0.000432817 -0.000006438 31 34 -0.000087768 -0.000051767 -0.000073976 32 34 -0.000024772 0.000340905 -0.000048374 33 48 -0.000053566 -0.000061004 -0.000173098 34 48 -0.000479017 -0.000268239 0.001173691 35 34 0.000097053 0.000277236 0.000250174 36 34 0.000114602 0.000176645 -0.000299462 37 48 0.000117592 -0.000140269 0.000016401 38 34 0.000493763 0.000391447 -0.000373325 39 48 -0.000011032 0.000034632 0.000081675 40 34 -0.000093876 -0.000008729 -0.000216631 41 34 0.000091285 -0.000054173 -0.000133711 42 48 -0.000168868 -0.000089730 0.000186094 43 48 -0.000039625 0.000020658 0.000043321 44 34 0.000021252 0.000197497 -0.000070894 45 34 -0.000091338 -0.000022536 0.000166513 46 48 0.000237612 0.000078682 0.000047178 47 48 0.000060686 0.000117553 -0.000159398 48 34 0.000000504 -0.000035115 0.000026379 49 48 -0.000053989 0.000023275 -0.000008527 50 34 0.000028304 -0.000000604 -0.000008906 51 48 -0.000084971 -0.000005891 0.000035206 52 34 0.000233669 0.000015905 -0.000140841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173691 RMS 0.000234373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000316849 RMS 0.000021175 Search for a local minimum. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 DE= 1.54D-05 DEPred=-1.02D-05 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.76D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00104 0.00218 0.00410 0.00739 0.00795 Eigenvalues --- 0.00835 0.00917 0.01150 0.01178 0.01250 Eigenvalues --- 0.01305 0.01415 0.01442 0.01519 0.01595 Eigenvalues --- 0.01635 0.01735 0.01799 0.01873 0.01927 Eigenvalues --- 0.01975 0.02016 0.02050 0.02216 0.02236 Eigenvalues --- 0.02258 0.02274 0.02340 0.02396 0.02502 Eigenvalues --- 0.02569 0.02578 0.02617 0.02702 0.02744 Eigenvalues --- 0.02807 0.02897 0.02926 0.03004 0.03105 Eigenvalues --- 0.03158 0.03360 0.03391 0.03447 0.03507 Eigenvalues --- 0.03533 0.03588 0.03695 0.03738 0.03762 Eigenvalues --- 0.03825 0.03861 0.03899 0.04009 0.04254 Eigenvalues --- 0.04374 0.04492 0.04532 0.04644 0.04704 Eigenvalues --- 0.04794 0.04898 0.05033 0.05061 0.05131 Eigenvalues --- 0.05269 0.05477 0.05616 0.05821 0.05844 Eigenvalues --- 0.06068 0.06234 0.06334 0.06528 0.06631 Eigenvalues --- 0.06982 0.07505 0.07573 0.08430 0.09431 Eigenvalues --- 0.10340 0.11098 0.11954 0.12603 0.12801 Eigenvalues --- 0.13160 0.13770 0.13919 0.14386 0.14412 Eigenvalues --- 0.14791 0.15139 0.15369 0.15768 0.15925 Eigenvalues --- 0.16340 0.16497 0.16838 0.17103 0.17343 Eigenvalues --- 0.17929 0.18221 0.18434 0.18764 0.19101 Eigenvalues --- 0.19385 0.19815 0.19854 0.20328 0.20419 Eigenvalues --- 0.20974 0.21207 0.21321 0.21775 0.21941 Eigenvalues --- 0.22019 0.22211 0.22624 0.22983 0.23469 Eigenvalues --- 0.23872 0.24211 0.24362 0.24521 0.24743 Eigenvalues --- 0.24784 0.25298 0.25569 0.26034 0.26460 Eigenvalues --- 0.26587 0.26821 0.26893 0.27390 0.28082 Eigenvalues --- 0.28342 0.28537 0.28942 0.29040 0.29362 Eigenvalues --- 0.29480 0.29795 0.29945 0.30730 0.30967 Eigenvalues --- 0.31315 0.32012 0.33835 0.34470 0.48346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-6.17870207D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02304 -1.37433 0.04110 0.50244 -0.19225 Iteration 1 RMS(Cart)= 0.00086570 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.32423 -0.00016 -0.00133 -0.00011 -0.00143 5.32279 R2 6.87920 0.00000 0.00389 0.00198 0.00587 6.88507 R3 7.14006 -0.00002 -0.00233 0.00052 -0.00182 7.13824 R4 5.09001 -0.00029 -0.00295 -0.00069 -0.00367 5.08634 R5 5.10422 -0.00008 0.00084 -0.00049 0.00034 5.10456 R6 7.40066 0.00000 0.00414 0.00061 0.00475 7.40541 R7 8.07707 0.00002 -0.00207 -0.00114 -0.00322 8.07384 R8 8.43934 0.00002 0.00216 0.00063 0.00277 8.44211 R9 5.30554 -0.00010 -0.00071 -0.00002 -0.00075 5.30479 R10 5.18616 0.00023 0.00207 0.00123 0.00328 5.18945 R11 5.63482 0.00012 -0.00213 0.00102 -0.00112 5.63371 R12 8.53025 0.00004 0.00293 0.00101 0.00394 8.53419 R13 6.89677 -0.00008 -0.00473 -0.00043 -0.00516 6.89161 R14 5.31794 -0.00011 -0.00108 -0.00056 -0.00162 5.31631 R15 8.56425 -0.00002 -0.00739 -0.00219 -0.00958 8.55466 R16 7.31679 -0.00001 -0.00008 0.00117 0.00109 7.31788 R17 5.42908 -0.00002 0.00139 0.00063 0.00205 5.43113 R18 7.32153 -0.00002 -0.00014 -0.00040 -0.00055 7.32098 R19 8.53573 -0.00002 0.00722 0.00168 0.00891 8.54463 R20 5.25407 -0.00008 -0.00107 -0.00039 -0.00145 5.25262 R21 8.67178 -0.00001 -0.00816 -0.00152 -0.00970 8.66208 R22 8.66803 -0.00004 -0.00774 -0.00134 -0.00910 8.65894 R23 8.53668 0.00000 -0.00155 -0.00033 -0.00190 8.53478 R24 7.15076 0.00000 -0.00355 -0.00017 -0.00373 7.14703 R25 5.18745 0.00012 0.00090 0.00063 0.00154 5.18899 R26 7.45840 0.00003 0.00072 0.00020 0.00092 7.45933 R27 5.27260 0.00001 -0.00020 0.00045 0.00024 5.27285 R28 8.21038 0.00003 0.00859 0.00276 0.01137 8.22175 R29 7.45286 -0.00002 -0.00045 0.00080 0.00035 7.45321 R30 5.07400 0.00025 0.00268 0.00100 0.00367 5.07767 R31 5.34296 0.00010 0.00245 0.00057 0.00302 5.34599 R32 5.09769 0.00002 0.00121 0.00014 0.00137 5.09906 R33 8.05074 0.00000 0.00598 0.00089 0.00689 8.05764 R34 5.32736 -0.00008 0.00071 -0.00010 0.00060 5.32796 R35 7.15963 -0.00010 -0.00403 -0.00085 -0.00487 7.15476 R36 5.09571 0.00008 0.00319 0.00063 0.00380 5.09951 R37 8.46619 -0.00008 -0.00288 -0.00151 -0.00441 8.46178 R38 5.34512 0.00008 0.00407 0.00126 0.00535 5.35047 R39 8.55607 0.00004 0.00858 0.00197 0.01057 8.56664 R40 5.34016 0.00004 0.00138 0.00038 0.00177 5.34193 R41 8.04210 0.00001 0.00185 0.00104 0.00291 8.04501 R42 5.33890 0.00009 -0.00038 0.00009 -0.00029 5.33861 R43 8.56060 0.00000 0.00881 0.00193 0.01076 8.57136 R44 8.03715 0.00006 0.00180 0.00103 0.00284 8.03999 R45 8.05833 0.00003 0.00454 0.00106 0.00562 8.06395 R46 8.06361 0.00001 -0.00004 -0.00015 -0.00016 8.06345 R47 5.18496 0.00009 0.00244 0.00047 0.00291 5.18787 R48 5.25576 0.00003 -0.00208 -0.00029 -0.00235 5.25341 R49 5.25841 -0.00003 -0.00127 -0.00028 -0.00153 5.25689 R50 7.12812 0.00000 0.00070 0.00101 0.00171 7.12983 R51 5.20141 -0.00032 -0.00102 -0.00098 -0.00199 5.19942 R52 8.70374 0.00002 -0.00729 -0.00161 -0.00891 8.69484 R53 8.54165 -0.00004 0.00205 -0.00046 0.00159 8.54324 R54 7.45429 -0.00001 0.00020 0.00069 0.00089 7.45517 R55 8.21821 0.00003 0.00795 0.00254 0.01052 8.22873 R56 5.27256 -0.00009 -0.00223 0.00007 -0.00218 5.27038 R57 7.43314 0.00002 0.00391 0.00214 0.00605 7.43920 R58 5.09984 -0.00008 -0.00023 0.00005 -0.00018 5.09966 R59 5.32560 0.00006 0.00114 0.00035 0.00149 5.32709 R60 6.89229 0.00003 0.00077 0.00090 0.00168 6.89397 R61 5.07484 0.00021 0.00153 0.00044 0.00197 5.07681 R62 7.37844 0.00013 -0.00422 0.00069 -0.00354 7.37491 R63 5.10150 -0.00006 0.00028 0.00001 0.00030 5.10180 R64 5.10105 0.00000 0.00308 0.00031 0.00339 5.10444 R65 5.30057 0.00015 0.00224 0.00054 0.00277 5.30334 R66 8.55580 -0.00004 -0.00119 -0.00102 -0.00222 8.55358 R67 5.19057 0.00003 0.00014 0.00027 0.00040 5.19097 R68 7.12409 0.00005 0.00165 0.00164 0.00326 7.12735 R69 7.15738 -0.00003 -0.00539 -0.00058 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0.50827 0.00002 0.00383 0.00066 0.00449 0.51276 D1842 -0.14984 0.00001 0.00523 0.00090 0.00612 -0.14372 D1843 -0.63933 0.00001 0.00607 0.00082 0.00689 -0.63245 D1844 1.41583 0.00001 0.00554 0.00106 0.00658 1.42241 D1845 1.57024 0.00001 0.00660 0.00148 0.00806 1.57830 D1846 0.23986 0.00002 0.00658 0.00118 0.00775 0.24761 D1847 -0.93408 0.00001 0.00184 0.00021 0.00206 -0.93202 D1848 -1.42357 0.00000 0.00268 0.00013 0.00282 -1.42075 D1849 0.63159 0.00001 0.00215 0.00037 0.00252 0.63411 D1850 0.78600 0.00000 0.00321 0.00079 0.00399 0.79000 D1851 -0.54438 0.00001 0.00320 0.00049 0.00369 -0.54069 D1852 1.82628 0.00002 0.00088 -0.00016 0.00072 1.82700 D1853 1.33678 0.00002 0.00172 -0.00024 0.00149 1.33827 D1854 -2.89124 0.00002 0.00119 0.00000 0.00119 -2.89006 D1855 -2.73683 0.00002 0.00225 0.00042 0.00266 -2.73417 D1856 2.21597 0.00003 0.00224 0.00012 0.00235 2.21833 D1857 0.50701 0.00001 0.00131 0.00023 0.00154 0.50855 D1858 1.38857 0.00000 0.00117 0.00034 0.00150 1.39007 D1859 -0.00225 0.00002 0.00005 0.00011 0.00016 -0.00209 D1860 2.19760 0.00003 0.00182 0.00048 0.00230 2.19990 D1861 -0.88345 0.00001 -0.00062 -0.00018 -0.00080 -0.88425 D1862 -0.00188 0.00000 -0.00076 -0.00008 -0.00084 -0.00272 D1863 -1.39271 0.00001 -0.00188 -0.00030 -0.00218 -1.39489 D1864 0.80714 0.00002 -0.00010 0.00007 -0.00004 0.80710 D1865 -0.00202 0.00001 -0.00023 0.00007 -0.00016 -0.00218 D1866 0.87954 0.00001 -0.00037 0.00018 -0.00019 0.87934 D1867 -0.51129 0.00002 -0.00149 -0.00004 -0.00153 -0.51282 D1868 1.68856 0.00003 0.00029 0.00033 0.00061 1.68917 D1869 -1.69168 -0.00001 -0.00146 -0.00025 -0.00172 -1.69339 D1870 -0.81012 -0.00002 -0.00160 -0.00015 -0.00175 -0.81187 D1871 -2.20094 -0.00001 -0.00272 -0.00037 -0.00309 -2.20403 D1872 -0.00109 0.00000 -0.00095 0.00000 -0.00095 -0.00204 D1873 0.94384 -0.00001 -0.00152 -0.00047 -0.00199 0.94185 D1874 0.14722 0.00002 -0.00163 -0.00011 -0.00176 0.14546 D1875 -0.11685 -0.00001 -0.00211 -0.00035 -0.00246 -0.11931 D1876 -1.82241 -0.00004 -0.00009 -0.00003 -0.00012 -1.82253 D1877 1.43179 -0.00001 -0.00079 -0.00023 -0.00101 1.43078 D1878 0.63517 0.00002 -0.00090 0.00013 -0.00078 0.63439 D1879 0.37110 -0.00001 -0.00137 -0.00011 -0.00148 0.36961 D1880 -1.33446 -0.00003 0.00065 0.00021 0.00086 -1.33361 D1881 0.54997 -0.00003 -0.00264 -0.00079 -0.00343 0.54654 D1882 -0.24664 0.00001 -0.00275 -0.00043 -0.00320 -0.24985 D1883 -0.51072 -0.00002 -0.00323 -0.00067 -0.00391 -0.51463 D1884 -2.21628 -0.00005 -0.00120 -0.00035 -0.00157 -2.21785 D1885 -0.78010 -0.00001 -0.00271 -0.00093 -0.00363 -0.78373 D1886 -1.57672 0.00002 -0.00282 -0.00057 -0.00340 -1.58012 D1887 -1.84079 -0.00001 -0.00329 -0.00081 -0.00411 -1.84490 D1888 2.73683 -0.00003 -0.00127 -0.00049 -0.00176 2.73506 D1889 -0.62428 -0.00001 -0.00129 -0.00053 -0.00181 -0.62610 D1890 -1.42090 0.00002 -0.00140 -0.00017 -0.00159 -1.42249 D1891 -1.68497 -0.00001 -0.00188 -0.00041 -0.00229 -1.68726 D1892 2.89265 -0.00003 0.00015 -0.00009 0.00005 2.89270 D1893 1.43715 -0.00002 -0.00195 -0.00019 -0.00215 1.43500 D1894 -0.02366 0.00000 -0.00064 -0.00012 -0.00076 -0.02442 D1895 0.47747 0.00000 0.00084 0.00026 0.00110 0.47857 D1896 -0.23562 0.00000 0.00125 0.00011 0.00137 -0.23425 D1897 0.94874 0.00000 0.00089 0.00020 0.00108 0.94982 D1898 -1.64797 0.00000 -0.00023 0.00000 -0.00023 -1.64821 D1899 -1.38978 0.00000 -0.00007 -0.00003 -0.00010 -1.38988 D1900 -1.54620 -0.00001 -0.00159 -0.00038 -0.00196 -1.54816 D1901 -1.04507 0.00000 -0.00011 0.00001 -0.00010 -1.04517 D1902 -1.75816 -0.00001 0.00031 -0.00014 0.00017 -1.75799 D1903 -0.57380 0.00000 -0.00006 -0.00005 -0.00011 -0.57392 D1904 3.11267 -0.00001 -0.00118 -0.00025 -0.00143 3.11124 D1905 -2.91233 0.00000 -0.00102 -0.00028 -0.00130 -2.91362 D1906 -1.72747 -0.00001 -0.00216 -0.00036 -0.00252 -1.72999 D1907 -1.22634 -0.00001 -0.00068 0.00002 -0.00066 -1.22700 D1908 -1.93943 -0.00001 -0.00027 -0.00012 -0.00039 -1.93982 D1909 -0.75507 -0.00001 -0.00063 -0.00004 -0.00067 -0.75575 D1910 2.93140 -0.00001 -0.00175 -0.00023 -0.00199 2.92941 D1911 -3.09359 -0.00001 -0.00159 -0.00026 -0.00186 -3.09545 D1912 -0.47661 0.00001 0.00082 0.00018 0.00101 -0.47560 D1913 0.02452 0.00002 0.00230 0.00057 0.00287 0.02739 D1914 -0.68857 0.00001 0.00271 0.00042 0.00314 -0.68543 D1915 0.49579 0.00002 0.00234 0.00051 0.00285 0.49864 D1916 -2.10092 0.00002 0.00123 0.00031 0.00154 -2.09938 D1917 -1.84273 0.00002 0.00139 0.00028 0.00167 -1.84106 D1918 0.46015 0.00002 0.00101 0.00022 0.00122 0.46138 D1919 0.96128 0.00003 0.00249 0.00060 0.00308 0.96437 D1920 0.24819 0.00002 0.00290 0.00046 0.00335 0.25155 D1921 1.43255 0.00003 0.00253 0.00054 0.00307 1.43562 D1922 -1.16416 0.00002 0.00142 0.00035 0.00175 -1.16241 D1923 -0.90597 0.00003 0.00158 0.00031 0.00188 -0.90409 D1924 -0.95554 0.00000 0.00066 0.00010 0.00075 -0.95479 D1925 0.23842 0.00000 0.00008 -0.00015 -0.00006 0.23836 D1926 -0.48034 0.00001 -0.00020 0.00003 -0.00016 -0.48051 D1927 0.02109 0.00000 0.00115 0.00027 0.00142 0.02251 D1928 1.38634 0.00000 0.00053 0.00024 0.00077 1.38711 D1929 1.64818 -0.00002 0.00020 0.00006 0.00026 1.64844 D1930 -0.49722 -0.00001 -0.00120 -0.00021 -0.00142 -0.49864 D1931 0.69674 -0.00001 -0.00177 -0.00046 -0.00223 0.69451 D1932 -0.02203 0.00000 -0.00206 -0.00028 -0.00233 -0.02436 D1933 0.47941 -0.00001 -0.00071 -0.00004 -0.00075 0.47866 D1934 1.84466 -0.00001 -0.00133 -0.00007 -0.00140 1.84326 D1935 2.10650 -0.00003 -0.00166 -0.00025 -0.00191 2.10458 D1936 -1.43768 -0.00001 -0.00131 -0.00025 -0.00157 -1.43925 D1937 -0.24372 -0.00001 -0.00189 -0.00050 -0.00239 -0.24611 D1938 -0.96249 0.00000 -0.00217 -0.00032 -0.00248 -0.96497 D1939 -0.46105 -0.00001 -0.00082 -0.00008 -0.00090 -0.46195 D1940 0.90420 -0.00001 -0.00144 -0.00011 -0.00156 0.90264 D1941 1.16604 -0.00003 -0.00178 -0.00029 -0.00207 1.16397 D1942 0.57113 0.00001 0.00096 0.00019 0.00115 0.57228 D1943 1.76509 0.00001 0.00039 -0.00006 0.00033 1.76542 D1944 1.04633 0.00002 0.00010 0.00012 0.00023 1.04656 D1945 1.54776 0.00001 0.00145 0.00036 0.00181 1.54958 D1946 2.91301 0.00001 0.00083 0.00033 0.00116 2.91417 D1947 -3.10834 -0.00002 0.00050 0.00015 0.00065 -3.10769 D1948 0.74956 0.00003 0.00107 0.00024 0.00131 0.75086 D1949 1.94352 0.00003 0.00050 -0.00001 0.00049 1.94401 D1950 1.22475 0.00004 0.00022 0.00017 0.00039 1.22514 D1951 1.72619 0.00003 0.00156 0.00041 0.00197 1.72816 D1952 3.09144 0.00003 0.00094 0.00038 0.00132 3.09276 D1953 -2.92991 0.00001 0.00061 0.00020 0.00081 -2.92910 D1954 0.73633 0.00007 0.00044 0.00101 0.00145 0.73779 D1955 1.40384 0.00005 0.00026 0.00062 0.00089 1.40473 D1956 0.80277 0.00002 -0.00031 0.00041 0.00011 0.80287 D1957 1.47027 0.00000 -0.00049 0.00003 -0.00045 1.46982 D1958 -0.47792 0.00001 -0.00078 0.00067 -0.00011 -0.47803 D1959 0.18959 -0.00001 -0.00096 0.00028 -0.00067 0.18891 D1960 -1.13259 0.00002 -0.00065 0.00049 -0.00016 -1.13275 D1961 -0.46509 0.00001 -0.00083 0.00010 -0.00072 -0.46581 D1962 -0.82608 0.00001 -0.00161 0.00022 -0.00139 -0.82747 D1963 -0.15858 -0.00001 -0.00179 -0.00016 -0.00195 -0.16053 D1964 -1.56891 0.00002 -0.00025 0.00054 0.00029 -1.56863 D1965 -0.90141 0.00000 -0.00043 0.00015 -0.00027 -0.90168 D1966 -1.54781 0.00001 -0.00051 0.00026 -0.00025 -1.54807 D1967 -1.83371 -0.00001 -0.00016 0.00023 0.00007 -1.83364 D1968 -0.95772 -0.00001 -0.00022 0.00027 0.00005 -0.95766 D1969 0.19834 -0.00001 -0.00152 0.00007 -0.00146 0.19688 D1970 0.87722 -0.00002 -0.00160 -0.00001 -0.00162 0.87560 D1971 -0.26384 0.00001 0.00037 0.00049 0.00086 -0.26298 D1972 -0.54973 0.00000 0.00072 0.00046 0.00118 -0.54855 D1973 0.32626 0.00000 0.00066 0.00050 0.00116 0.32743 D1974 1.48232 -0.00001 -0.00064 0.00030 -0.00035 1.48197 D1975 2.16120 -0.00002 -0.00072 0.00022 -0.00051 2.16069 D1976 -1.31604 0.00001 -0.00063 -0.00001 -0.00064 -1.31668 D1977 -1.60194 0.00000 -0.00028 -0.00004 -0.00032 -1.60226 D1978 -0.72594 0.00000 -0.00034 0.00000 -0.00034 -0.72628 D1979 0.43011 -0.00001 -0.00164 -0.00021 -0.00185 0.42826 D1980 1.10899 -0.00002 -0.00172 -0.00029 -0.00201 1.10698 D1981 0.77997 0.00002 -0.00171 0.00053 -0.00117 0.77880 D1982 0.49407 0.00000 -0.00136 0.00051 -0.00084 0.49323 D1983 1.37007 0.00000 -0.00142 0.00055 -0.00086 1.36920 D1984 2.52612 -0.00001 -0.00272 0.00034 -0.00237 2.52375 D1985 -3.07818 -0.00001 -0.00280 0.00026 -0.00253 -3.08072 D1986 0.28516 0.00001 -0.00015 0.00005 -0.00010 0.28506 D1987 -0.00074 0.00000 0.00020 0.00003 0.00023 -0.00051 D1988 0.87525 0.00000 0.00014 0.00007 0.00021 0.87546 D1989 2.03131 -0.00001 -0.00116 -0.00014 -0.00130 2.03001 D1990 2.71019 -0.00002 -0.00124 -0.00022 -0.00146 2.70873 D1991 -2.71640 0.00000 -0.00391 0.00073 -0.00319 -2.71959 D1992 -1.50175 0.00000 -0.00184 0.00053 -0.00130 -1.50305 D1993 -3.05785 0.00002 0.00025 -0.00002 0.00023 -3.05762 D1994 1.85639 0.00002 0.00313 0.00071 0.00385 1.86024 D1995 -1.55851 0.00002 0.00021 -0.00011 0.00009 -1.55843 D1996 0.76593 0.00003 -0.00042 0.00000 -0.00042 0.76551 D1997 -3.13796 0.00002 0.00116 0.00041 0.00157 -3.13639 D1998 2.39012 0.00004 0.00048 0.00042 0.00090 2.39102 D1999 1.55196 0.00002 -0.00088 -0.00007 -0.00095 1.55101 D2000 1.54908 0.00004 -0.00063 0.00009 -0.00053 1.54855 D2001 0.00226 0.00000 -0.00078 -0.00021 -0.00099 0.00127 D2002 2.38156 -0.00002 0.00080 0.00020 0.00100 2.38256 D2003 1.62646 0.00000 0.00012 0.00020 0.00032 1.62678 D2004 0.78830 -0.00002 -0.00124 -0.00029 -0.00153 0.78677 D2005 0.78542 0.00000 -0.00098 -0.00012 -0.00111 0.78431 D2006 -2.38011 0.00001 -0.00062 -0.00036 -0.00099 -2.38110 D2007 -0.00082 -0.00001 0.00096 0.00005 0.00100 0.00019 D2008 -0.75592 0.00001 0.00027 0.00005 0.00033 -0.75559 D2009 -1.59408 0.00000 -0.00108 -0.00044 -0.00152 -1.59561 D2010 -1.59696 0.00001 -0.00083 -0.00027 -0.00110 -1.59806 D2011 -1.62328 0.00000 -0.00114 -0.00045 -0.00159 -1.62487 D2012 0.75601 -0.00001 0.00044 -0.00004 0.00040 0.75642 D2013 0.00091 0.00000 -0.00024 -0.00004 -0.00028 0.00063 D2014 -0.83725 -0.00001 -0.00160 -0.00052 -0.00212 -0.83938 D2015 -0.84013 0.00000 -0.00134 -0.00036 -0.00170 -0.84183 D2016 -0.78319 0.00000 -0.00066 -0.00027 -0.00093 -0.78412 D2017 1.59611 -0.00001 0.00092 0.00014 0.00106 1.59717 D2018 0.84100 0.00000 0.00024 0.00014 0.00039 0.84139 D2019 0.00284 -0.00001 -0.00112 -0.00034 -0.00146 0.00138 D2020 -0.00004 0.00000 -0.00086 -0.00018 -0.00104 -0.00108 D2021 -0.78033 0.00000 -0.00082 -0.00040 -0.00122 -0.78155 D2022 1.59897 -0.00001 0.00077 0.00000 0.00077 1.59973 D2023 0.84386 0.00001 0.00008 0.00001 0.00009 0.84395 D2024 0.00570 -0.00001 -0.00127 -0.00048 -0.00176 0.00394 D2025 0.00282 0.00001 -0.00102 -0.00032 -0.00134 0.00149 D2026 -0.78893 0.00002 0.00171 0.00077 0.00247 -0.78646 D2027 0.19822 0.00002 -0.00095 0.00010 -0.00084 0.19738 D2028 3.01339 0.00003 0.00095 0.00048 0.00142 3.01481 D2029 -2.37957 0.00003 0.00240 0.00072 0.00312 -2.37645 D2030 -1.45835 0.00004 0.00329 0.00112 0.00441 -1.45393 D2031 -1.45684 0.00002 0.00283 0.00096 0.00378 -1.45306 D2032 0.77893 -0.00001 -0.00592 -0.00115 -0.00704 0.77189 D2033 2.40870 0.00002 -0.00147 0.00006 -0.00143 2.40727 D2034 1.20682 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0.00001 0.00081 0.00009 0.00091 -0.92756 D2773 -0.00302 0.00000 0.00090 0.00023 0.00112 -0.00190 D2774 0.73437 0.00000 -0.00061 -0.00025 -0.00085 0.73352 D2775 -0.32898 0.00002 0.00017 0.00007 0.00023 -0.32876 D2776 -0.87080 0.00000 0.00010 -0.00014 -0.00004 -0.87084 D2777 0.67090 0.00001 -0.00035 -0.00023 -0.00058 0.67032 D2778 -1.36573 0.00001 0.00051 -0.00012 0.00039 -1.36534 D2779 1.32133 -0.00001 -0.00037 -0.00033 -0.00069 1.32063 D2780 0.25797 0.00001 0.00040 -0.00001 0.00039 0.25836 D2781 -0.28384 0.00000 0.00034 -0.00022 0.00012 -0.28373 D2782 1.25786 0.00000 -0.00011 -0.00030 -0.00042 1.25744 D2783 -0.77877 0.00000 0.00075 -0.00019 0.00055 -0.77822 D2784 1.60567 0.00000 -0.00061 -0.00020 -0.00081 1.60486 D2785 0.54232 0.00002 0.00016 0.00012 0.00027 0.54259 D2786 0.00050 0.00000 0.00009 -0.00009 0.00000 0.00050 D2787 1.54220 0.00001 -0.00036 -0.00018 -0.00054 1.54166 D2788 -0.49443 0.00001 0.00050 -0.00007 0.00043 -0.49399 D2789 -1.09688 0.00000 -0.00025 0.00016 -0.00009 -1.09698 D2790 -2.16024 0.00002 0.00052 0.00048 0.00099 -2.15925 D2791 -2.70205 0.00000 0.00045 0.00027 0.00072 -2.70134 D2792 -1.16035 0.00001 0.00000 0.00018 0.00018 -1.16017 D2793 3.08620 0.00001 0.00086 0.00029 0.00115 3.08735 D2794 -0.41790 0.00000 -0.00041 0.00007 -0.00034 -0.41823 D2795 -1.48125 0.00002 0.00036 0.00039 0.00075 -1.48050 D2796 -2.02306 0.00000 0.00029 0.00018 0.00047 -2.02259 D2797 -0.48136 0.00001 -0.00016 0.00010 -0.00006 -0.48143 D2798 -2.51799 0.00001 0.00070 0.00021 0.00091 -2.51709 D2799 -1.60846 0.00001 0.00089 0.00035 0.00124 -1.60722 D2800 -0.54926 0.00001 -0.00106 -0.00001 -0.00107 -0.55033 D2801 -1.54376 0.00000 0.00035 0.00027 0.00062 -1.54314 D2802 0.49429 0.00000 0.00014 0.00024 0.00038 0.49467 D2803 -0.00185 0.00000 -0.00011 0.00013 0.00002 -0.00183 D2804 -1.32430 0.00003 0.00066 0.00040 0.00106 -1.32324 D2805 -0.26510 0.00003 -0.00128 0.00004 -0.00124 -0.26634 D2806 -1.25960 0.00003 0.00013 0.00032 0.00045 -1.25915 D2807 0.77845 0.00002 -0.00008 0.00028 0.00021 0.77866 D2808 0.28231 0.00003 -0.00033 0.00017 -0.00016 0.28216 D2809 -0.73891 0.00001 0.00114 0.00037 0.00151 -0.73741 D2810 0.32028 0.00001 -0.00080 0.00001 -0.00079 0.31949 D2811 -0.67422 0.00000 0.00061 0.00029 0.00089 -0.67332 D2812 1.36383 0.00000 0.00040 0.00025 0.00065 1.36449 D2813 0.86769 0.00001 0.00015 0.00014 0.00029 0.86799 D2814 0.41367 0.00000 0.00004 -0.00009 -0.00004 0.41363 D2815 1.47287 0.00000 -0.00190 -0.00044 -0.00235 1.47052 D2816 0.47837 0.00000 -0.00049 -0.00017 -0.00066 0.47771 D2817 2.51642 0.00000 -0.00070 -0.00020 -0.00090 2.51552 D2818 2.02028 0.00000 -0.00095 -0.00031 -0.00126 2.01902 D2819 1.09524 0.00000 0.00025 -0.00008 0.00017 1.09541 D2820 2.15444 0.00000 -0.00170 -0.00043 -0.00213 2.15231 D2821 1.15994 0.00000 -0.00029 -0.00016 -0.00044 1.15949 D2822 -3.08519 0.00000 -0.00049 -0.00019 -0.00069 -3.08588 D2823 2.70185 0.00000 -0.00074 -0.00030 -0.00105 2.70081 D2824 -0.20101 0.00000 -0.00159 -0.00012 -0.00172 -0.20272 D2825 0.76063 -0.00001 -0.00144 0.00008 -0.00137 0.75926 D2826 -1.05306 0.00002 -0.00056 0.00018 -0.00038 -1.05344 D2827 -0.09143 0.00001 -0.00041 0.00038 -0.00003 -0.09146 D2828 -0.84933 0.00000 0.00039 0.00036 0.00075 -0.84859 D2829 0.11230 -0.00001 0.00053 0.00057 0.00110 0.11340 D2830 1.95834 -0.00001 -0.00081 -0.00118 -0.00198 1.95636 D2831 2.91998 -0.00002 -0.00066 -0.00098 -0.00164 2.91835 D2832 0.93341 0.00000 -0.00038 -0.00015 -0.00053 0.93288 D2833 1.89505 -0.00001 -0.00024 0.00005 -0.00019 1.89486 D2834 -0.19084 0.00000 0.00007 -0.00032 -0.00025 -0.19109 D2835 -1.47194 0.00001 0.00062 0.00015 0.00077 -1.47117 D2836 0.15697 0.00000 0.00138 0.00015 0.00152 0.15849 D2837 0.46448 0.00000 0.00007 -0.00031 -0.00025 0.46423 D2838 -1.78650 0.00001 0.00101 -0.00007 0.00094 -1.78556 D2839 0.89636 0.00000 0.00038 -0.00008 0.00031 0.89667 D2840 0.47250 0.00001 0.00030 -0.00020 0.00010 0.47260 D2841 -0.80860 0.00002 0.00084 0.00027 0.00112 -0.80748 D2842 0.82031 0.00001 0.00160 0.00027 0.00187 0.82218 D2843 1.12782 0.00000 0.00029 -0.00019 0.00010 1.12792 D2844 -1.12316 0.00002 0.00124 0.00006 0.00129 -1.12187 D2845 1.55970 0.00000 0.00061 0.00004 0.00065 1.56035 D2846 -0.00100 0.00000 -0.00057 -0.00017 -0.00074 -0.00174 D2847 2.85396 0.00000 0.00032 -0.00004 0.00028 2.85424 D2848 2.20415 0.00000 0.00049 -0.00010 0.00040 2.20455 D2849 0.96850 0.00001 -0.00198 -0.00069 -0.00267 0.96583 D2850 1.15073 0.00000 -0.00048 -0.00018 -0.00066 1.15007 D2851 -1.15072 0.00000 -0.00020 -0.00010 -0.00030 -1.15102 D2852 1.70424 0.00000 0.00069 0.00004 0.00073 1.70496 D2853 1.05443 0.00000 0.00086 -0.00002 0.00084 1.05527 D2854 -0.18122 0.00001 -0.00161 -0.00062 -0.00223 -0.18345 D2855 0.00101 0.00001 -0.00011 -0.00010 -0.00022 0.00079 D2856 -2.20092 0.00000 -0.00051 -0.00006 -0.00057 -2.20149 D2857 0.65403 0.00000 0.00038 0.00008 0.00045 0.65449 D2858 0.00422 0.00000 0.00055 0.00002 0.00057 0.00480 D2859 -1.23143 0.00001 -0.00192 -0.00057 -0.00250 -1.23393 D2860 -1.04919 0.00001 -0.00042 -0.00006 -0.00049 -1.04968 D2861 -2.85214 -0.00001 -0.00030 -0.00018 -0.00048 -2.85262 D2862 0.00282 -0.00001 0.00059 -0.00005 0.00054 0.00336 D2863 -0.64699 -0.00001 0.00076 -0.00010 0.00066 -0.64633 D2864 -1.88264 0.00000 -0.00171 -0.00070 -0.00241 -1.88505 D2865 -1.70041 -0.00001 -0.00021 -0.00019 -0.00040 -1.70081 D2866 -0.97209 -0.00001 0.00126 0.00041 0.00167 -0.97042 D2867 1.88287 -0.00001 0.00215 0.00054 0.00269 1.88556 D2868 1.23306 -0.00001 0.00232 0.00049 0.00281 1.23587 D2869 -0.00259 0.00000 -0.00015 -0.00011 -0.00026 -0.00285 D2870 0.17964 0.00000 0.00135 0.00040 0.00175 0.18139 D2871 1.78330 0.00000 0.00073 0.00026 0.00099 1.78429 D2872 0.18316 0.00000 0.00131 0.00084 0.00216 0.18532 D2873 -0.48591 0.00002 0.00169 0.00111 0.00281 -0.48310 D2874 1.46990 0.00000 0.00000 0.00013 0.00013 1.47003 D2875 0.80083 0.00002 0.00038 0.00040 0.00078 0.80161 D2876 -0.16037 -0.00001 -0.00052 0.00004 -0.00048 -0.16085 D2877 -0.82945 0.00001 -0.00014 0.00031 0.00017 -0.82927 D2878 -0.46795 0.00000 0.00025 0.00048 0.00074 -0.46721 D2879 -1.13703 0.00002 0.00063 0.00075 0.00139 -1.13564 D2880 -0.90055 0.00000 -0.00030 0.00019 -0.00011 -0.90066 D2881 -1.56962 0.00001 0.00008 0.00046 0.00054 -1.56908 D2882 1.78634 -0.00001 -0.00017 0.00019 0.00003 1.78636 D2883 1.11726 0.00001 0.00021 0.00047 0.00068 1.11794 D2884 -1.50089 -0.00001 0.00000 0.00003 0.00004 -1.50085 D2885 -0.00038 0.00000 0.00050 0.00017 0.00067 0.00029 D2886 0.78389 0.00000 0.00073 0.00024 0.00097 0.78485 D2887 1.62706 0.00000 0.00081 0.00028 0.00109 1.62815 D2888 0.78583 0.00000 0.00053 0.00015 0.00069 0.78651 D2889 2.38443 -0.00002 0.00034 0.00015 0.00048 2.38492 D2890 -0.78693 0.00000 0.00053 0.00027 0.00081 -0.78613 D2891 -0.00267 0.00000 0.00076 0.00034 0.00110 -0.00157 D2892 0.84051 0.00001 0.00084 0.00038 0.00122 0.84173 D2893 -0.00073 0.00001 0.00057 0.00025 0.00082 0.00009 D2894 1.59788 -0.00002 0.00037 0.00025 0.00062 1.59850 D2895 -1.62516 -0.00001 -0.00018 -0.00026 -0.00044 -1.62561 D2896 -0.84090 -0.00001 0.00005 -0.00019 -0.00015 -0.84105 D2897 0.00228 0.00000 0.00013 -0.00015 -0.00003 0.00225 D2898 -0.83896 0.00000 -0.00015 -0.00028 -0.00043 -0.83938 D2899 0.75965 -0.00002 -0.00034 -0.00029 -0.00063 0.75902 D2900 -0.78431 -0.00001 0.00044 0.00005 0.00048 -0.78383 D2901 -0.00005 -0.00001 0.00067 0.00012 0.00078 0.00073 D2902 0.84313 0.00000 0.00075 0.00015 0.00090 0.84403 D2903 0.00189 0.00000 0.00047 0.00003 0.00050 0.00239 D2904 1.60050 -0.00002 0.00028 0.00002 0.00030 1.60080 D2905 -2.38125 0.00000 -0.00012 -0.00018 -0.00030 -2.38156 D2906 -1.59699 0.00000 0.00010 -0.00011 -0.00001 -1.59700 D2907 -0.75381 0.00000 0.00019 -0.00007 0.00011 -0.75370 D2908 -1.59505 0.00000 -0.00009 -0.00020 -0.00029 -1.59534 D2909 0.00356 -0.00002 -0.00029 -0.00020 -0.00049 0.00307 D2910 -0.18800 0.00000 0.00016 -0.00023 -0.00007 -0.18807 D2911 -1.46962 0.00000 0.00015 -0.00009 0.00006 -1.46956 D2912 0.90378 0.00000 -0.00016 -0.00016 -0.00032 0.90346 D2913 0.46695 -0.00001 0.00055 -0.00020 0.00034 0.46729 D2914 0.16027 0.00000 0.00124 0.00011 0.00135 0.16162 D2915 -1.78683 0.00000 -0.00037 -0.00014 -0.00051 -1.78734 D2916 0.47747 0.00000 -0.00032 -0.00038 -0.00071 0.47676 D2917 -0.80415 0.00000 -0.00034 -0.00025 -0.00059 -0.80474 D2918 1.56925 0.00000 -0.00065 -0.00031 -0.00096 1.56829 D2919 1.13242 -0.00001 0.00006 -0.00036 -0.00030 1.13212 D2920 0.82574 0.00000 0.00075 -0.00004 0.00070 0.82645 D2921 -1.12136 0.00001 -0.00086 -0.00029 -0.00116 -1.12251 D2922 1.56802 0.00003 0.00067 0.00012 0.00079 1.56881 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.018017 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-1.668197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.150396 0.525109 4.162387 2 34 0 -1.417858 0.965103 4.685310 3 48 0 -1.468466 -1.835018 4.877632 4 48 0 -1.244873 1.668151 2.036335 5 34 0 -4.298543 -1.958160 5.190012 6 34 0 -5.452814 1.752421 2.139027 7 48 0 -4.151905 -3.142758 2.782704 8 48 0 -4.912808 -0.009496 -0.007400 9 34 0 -1.417946 -3.823592 2.888282 10 34 0 -2.081470 -0.012364 -0.013535 11 48 0 -1.234501 -2.623447 0.426031 12 34 0 -5.442862 -2.748928 0.445940 13 48 0 -4.139346 -3.865999 -1.636263 14 34 0 -5.447018 0.974169 -2.601251 15 34 0 -1.408652 -4.556859 -1.523809 16 48 0 -1.235009 0.937911 -2.487203 17 48 0 -1.449781 -3.309307 -4.037342 18 34 0 -1.408124 -0.596539 -4.759030 19 34 0 -4.282382 -3.522559 -4.296911 20 48 0 -4.137632 -0.844699 -4.106545 21 48 0 -4.154694 3.345146 -2.533491 22 34 0 -1.421572 3.585428 -3.185522 23 48 0 -1.466466 5.140870 -0.842739 24 34 0 -4.297514 5.475114 -0.904301 25 48 0 -4.156681 3.973779 1.322658 26 34 0 -1.427849 4.402588 1.865135 27 48 0 1.539022 0.590687 4.619011 28 34 0 4.352000 0.929079 4.831386 29 48 0 4.232403 -1.693788 4.519674 30 48 0 4.546169 1.824677 2.220140 31 34 0 1.346337 -2.042493 5.419759 32 34 0 1.545320 1.654855 2.020527 33 48 0 1.543738 -3.489785 3.089623 34 48 0 2.216824 -0.002989 -0.001574 35 34 0 4.358016 -3.875231 3.031278 36 34 0 5.026320 0.005386 0.004721 37 48 0 4.553840 -2.835870 0.474813 38 34 0 1.554090 -2.578249 0.431698 39 48 0 1.551559 -4.294715 -1.797023 40 34 0 1.553794 0.928035 -2.445922 41 34 0 4.369915 -4.638085 -1.610723 42 48 0 4.549992 1.022143 -2.689244 43 48 0 4.241278 -3.053576 -3.724327 44 34 0 4.371958 -0.669661 -4.863308 45 34 0 1.363909 -3.666763 -4.476095 46 48 0 1.553869 -0.915583 -4.565549 47 48 0 1.543515 3.715066 -2.810676 48 34 0 4.358287 3.731669 -3.205089 49 48 0 4.231195 4.765194 -0.775031 50 34 0 1.341868 5.720355 -0.930430 51 48 0 1.535119 4.411315 1.486468 52 34 0 4.353195 4.561019 1.858522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055640 0.0049763 0.0049755 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.4095398017 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65889. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94741152 A.U. after 15 cycles Convg = 0.6481D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65889. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000003005 0.000197166 -0.000026624 2 34 0.000205306 -0.000230414 -0.000512460 3 48 0.000225201 0.000352058 0.000091616 4 48 0.000084823 0.000300018 0.000125294 5 34 -0.000288448 -0.000198577 0.000001651 6 34 0.000145369 -0.000221352 0.000227494 7 48 0.000124859 0.000297438 0.000352362 8 48 -0.000062844 -0.000165712 -0.000238272 9 34 -0.000123769 -0.000300564 -0.000266517 10 34 -0.000232801 -0.000151980 0.000182074 11 48 0.000022154 0.000207419 -0.000094862 12 34 0.000036037 0.000075414 -0.000048967 13 48 0.000316923 -0.000264439 0.000123013 14 34 -0.000099268 0.000164786 0.000162813 15 34 -0.000162762 -0.000394699 0.000080691 16 48 0.000220065 -0.000192818 -0.000071220 17 48 -0.000066563 -0.000157830 -0.000252244 18 34 -0.000099495 0.000096981 -0.000058688 19 34 -0.000087062 0.000103165 -0.000099784 20 48 -0.000296874 0.000185989 -0.000077575 21 48 0.000351783 0.000383927 0.000215123 22 34 -0.000089863 -0.000323618 0.000015301 23 48 0.000138745 0.000294604 -0.000291520 24 34 -0.000133119 -0.000254253 -0.000137788 25 48 -0.000023491 -0.000107950 0.000011211 26 34 -0.000151264 0.000030180 -0.000059558 27 48 0.000111630 -0.000052616 0.000062835 28 34 -0.000094572 0.000090433 0.000074190 29 48 0.000055575 -0.000072362 -0.000059592 30 48 -0.000196406 -0.000420320 -0.000058046 31 34 -0.000258209 -0.000467298 -0.000126591 32 34 -0.000002491 0.000382929 0.000036096 33 48 0.000110928 0.000282919 -0.000125631 34 48 -0.000365048 -0.000172398 0.000879316 35 34 -0.000002556 0.000301141 0.000255902 36 34 0.000093718 0.000206481 -0.000245117 37 48 0.000082009 -0.000189439 -0.000033887 38 34 0.000235826 0.000396648 -0.000093133 39 48 -0.000090694 -0.000092853 0.000013718 40 34 0.000029589 -0.000170395 -0.000065367 41 34 0.000071471 0.000024107 -0.000157650 42 48 -0.000129146 -0.000198435 0.000160907 43 48 0.000005364 -0.000006556 -0.000002809 44 34 0.000012726 0.000197207 -0.000149367 45 34 -0.000060639 0.000024068 0.000269696 46 48 0.000250586 0.000030078 -0.000025170 47 48 0.000025666 0.000140775 -0.000178012 48 34 -0.000022214 0.000079197 0.000023076 49 48 -0.000034509 -0.000227428 -0.000001146 50 34 0.000000243 0.000169529 0.000151000 51 48 -0.000048896 -0.000120671 0.000206144 52 34 0.000263398 0.000140321 -0.000163923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879316 RMS 0.000198898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220403 RMS 0.000017187 Search for a local minimum. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 DE= -3.74D-05 DEPred=-1.67D-05 R= 2.24D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.5227D+00 4.1940D-01 Trust test= 2.24D+00 RLast= 1.40D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00095 0.00225 0.00386 0.00707 0.00776 Eigenvalues --- 0.00803 0.00917 0.01041 0.01168 0.01233 Eigenvalues --- 0.01284 0.01396 0.01443 0.01514 0.01604 Eigenvalues --- 0.01634 0.01732 0.01798 0.01873 0.01884 Eigenvalues --- 0.01968 0.02017 0.02057 0.02216 0.02235 Eigenvalues --- 0.02266 0.02272 0.02319 0.02408 0.02504 Eigenvalues --- 0.02541 0.02570 0.02620 0.02699 0.02741 Eigenvalues --- 0.02783 0.02900 0.02938 0.02999 0.03095 Eigenvalues --- 0.03151 0.03366 0.03375 0.03442 0.03509 Eigenvalues --- 0.03535 0.03584 0.03672 0.03727 0.03740 Eigenvalues --- 0.03829 0.03862 0.03871 0.04013 0.04264 Eigenvalues --- 0.04372 0.04498 0.04529 0.04639 0.04689 Eigenvalues --- 0.04789 0.04922 0.05023 0.05064 0.05131 Eigenvalues --- 0.05287 0.05478 0.05642 0.05835 0.05857 Eigenvalues --- 0.06111 0.06240 0.06353 0.06529 0.06693 Eigenvalues --- 0.06966 0.07527 0.07578 0.08414 0.09372 Eigenvalues --- 0.10236 0.10967 0.11918 0.12592 0.12618 Eigenvalues --- 0.13087 0.13796 0.13919 0.14381 0.14398 Eigenvalues --- 0.14764 0.15016 0.15424 0.15765 0.15925 Eigenvalues --- 0.16339 0.16498 0.16774 0.17109 0.17347 Eigenvalues --- 0.17938 0.18257 0.18508 0.18766 0.19098 Eigenvalues --- 0.19376 0.19661 0.19859 0.20317 0.20388 Eigenvalues --- 0.20957 0.21175 0.21419 0.21768 0.21921 Eigenvalues --- 0.21970 0.22197 0.22618 0.22909 0.23278 Eigenvalues --- 0.23856 0.24140 0.24359 0.24470 0.24604 Eigenvalues --- 0.24843 0.25284 0.25521 0.26016 0.26377 Eigenvalues --- 0.26598 0.26706 0.26885 0.27414 0.27728 Eigenvalues --- 0.28334 0.28520 0.28953 0.29105 0.29326 Eigenvalues --- 0.29486 0.29737 0.29902 0.30698 0.30919 Eigenvalues --- 0.31329 0.31972 0.33817 0.34467 0.48342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.79423439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65351 -0.46906 -0.93003 0.98231 -0.23672 Iteration 1 RMS(Cart)= 0.00057335 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.32279 -0.00010 -0.00233 -0.00055 -0.00289 5.31991 R2 6.88507 0.00001 0.00539 0.00008 0.00545 6.89053 R3 7.13824 -0.00001 0.00010 -0.00011 -0.00003 7.13821 R4 5.08634 -0.00012 -0.00189 -0.00073 -0.00264 5.08371 R5 5.10456 -0.00013 0.00048 -0.00098 -0.00051 5.10404 R6 7.40541 0.00001 0.00421 0.00004 0.00424 7.40964 R7 8.07384 -0.00002 -0.00150 -0.00086 -0.00237 8.07148 R8 8.44211 -0.00001 0.00006 -0.00021 -0.00016 8.44196 R9 5.30479 -0.00005 -0.00020 -0.00032 -0.00052 5.30427 R10 5.18945 0.00013 0.00260 0.00022 0.00282 5.19227 R11 5.63371 0.00010 0.00490 -0.00024 0.00468 5.63839 R12 8.53419 0.00002 0.00227 0.00011 0.00238 8.53657 R13 6.89161 -0.00004 -0.00194 -0.00009 -0.00202 6.88958 R14 5.31631 -0.00013 -0.00106 -0.00067 -0.00174 5.31457 R15 8.55466 -0.00001 -0.00458 -0.00137 -0.00596 8.54870 R16 7.31788 0.00001 0.00183 -0.00045 0.00140 7.31928 R17 5.43113 0.00000 -0.00044 0.00010 -0.00036 5.43078 R18 7.32098 0.00001 -0.00052 -0.00076 -0.00129 7.31968 R19 8.54463 -0.00004 0.00543 0.00085 0.00629 8.55093 R20 5.25262 -0.00010 -0.00054 -0.00066 -0.00120 5.25142 R21 8.66208 -0.00001 -0.00567 -0.00129 -0.00698 8.65511 R22 8.65894 -0.00003 -0.00496 -0.00091 -0.00589 8.65304 R23 8.53478 0.00001 0.00041 0.00046 0.00085 8.53563 R24 7.14703 0.00001 -0.00240 -0.00012 -0.00252 7.14451 R25 5.18899 0.00008 0.00138 0.00032 0.00170 5.19068 R26 7.45933 0.00003 0.00159 -0.00065 0.00095 7.46028 R27 5.27285 0.00004 -0.00069 -0.00011 -0.00081 5.27204 R28 8.22175 0.00003 0.00731 0.00140 0.00872 8.23047 R29 7.45321 0.00001 -0.00026 -0.00026 -0.00053 7.45267 R30 5.07767 0.00014 0.00214 0.00031 0.00248 5.08015 R31 5.34599 0.00001 0.00178 0.00000 0.00177 5.34776 R32 5.09906 0.00001 0.00052 -0.00029 0.00023 5.09929 R33 8.05764 -0.00001 0.00491 0.00011 0.00502 8.06266 R34 5.32796 -0.00010 -0.00040 -0.00053 -0.00092 5.32704 R35 7.15476 -0.00006 -0.00234 -0.00124 -0.00356 7.15120 R36 5.09951 0.00000 0.00295 0.00003 0.00296 5.10247 R37 8.46178 -0.00008 -0.00362 -0.00190 -0.00554 8.45624 R38 5.35047 0.00004 0.00173 0.00055 0.00230 5.35276 R39 8.56664 -0.00001 0.00599 0.00051 0.00652 8.57316 R40 5.34193 0.00003 0.00124 0.00029 0.00152 5.34345 R41 8.04501 0.00001 0.00207 0.00102 0.00310 8.04811 R42 5.33861 0.00009 0.00065 0.00020 0.00086 5.33947 R43 8.57136 -0.00001 0.00620 0.00060 0.00681 8.57817 R44 8.03999 0.00005 0.00220 0.00146 0.00367 8.04366 R45 8.06395 -0.00001 0.00378 0.00039 0.00417 8.06812 R46 8.06345 0.00000 0.00034 -0.00022 0.00012 8.06358 R47 5.18787 0.00008 0.00222 0.00036 0.00258 5.19045 R48 5.25341 0.00004 -0.00092 -0.00023 -0.00113 5.25228 R49 5.25689 -0.00002 -0.00052 -0.00033 -0.00083 5.25606 R50 7.12983 -0.00002 -0.00039 -0.00016 -0.00056 7.12927 R51 5.19942 -0.00022 -0.00079 -0.00139 -0.00217 5.19725 R52 8.69484 -0.00001 -0.00574 -0.00125 -0.00700 8.68784 R53 8.54324 -0.00004 0.00217 -0.00015 0.00202 8.54526 R54 7.45517 -0.00003 0.00101 -0.00052 0.00048 7.45566 R55 8.22873 0.00003 0.00563 0.00129 0.00694 8.23567 R56 5.27038 -0.00001 -0.00184 -0.00024 -0.00209 5.26829 R57 7.43920 0.00000 0.00198 -0.00009 0.00189 7.44108 R58 5.09966 -0.00005 -0.00056 -0.00046 -0.00102 5.09864 R59 5.32709 0.00000 0.00017 -0.00016 0.00000 5.32709 R60 6.89397 0.00000 0.00101 -0.00068 0.00033 6.89430 R61 5.07681 0.00011 0.00269 0.00030 0.00298 5.07979 R62 7.37491 0.00011 0.00105 0.00271 0.00375 7.37866 R63 5.10180 -0.00007 -0.00009 -0.00058 -0.00067 5.10113 R64 5.10444 -0.00008 0.00154 -0.00020 0.00133 5.10577 R65 5.30334 0.00008 0.00222 0.00071 0.00293 5.30627 R66 8.55358 -0.00004 0.00042 -0.00090 -0.00048 8.55310 R67 5.19097 0.00002 0.00111 -0.00047 0.00064 5.19161 R68 7.12735 0.00003 0.00102 0.00011 0.00114 7.12848 R69 7.15143 -0.00004 -0.00406 -0.00132 -0.00537 7.14606 R70 5.18619 0.00000 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0.00114 0.00025 0.00139 1.39146 D1859 -0.00209 0.00003 0.00004 0.00029 0.00033 -0.00176 D1860 2.19990 0.00001 0.00171 0.00032 0.00203 2.20193 D1861 -0.88425 0.00000 -0.00049 0.00014 -0.00035 -0.88460 D1862 -0.00272 0.00000 -0.00031 0.00009 -0.00023 -0.00295 D1863 -1.39489 0.00002 -0.00142 0.00013 -0.00129 -1.39617 D1864 0.80710 0.00001 0.00025 0.00016 0.00041 0.80751 D1865 -0.00218 0.00001 -0.00012 0.00028 0.00016 -0.00201 D1866 0.87934 0.00001 0.00006 0.00023 0.00029 0.87963 D1867 -0.51282 0.00003 -0.00105 0.00028 -0.00077 -0.51359 D1868 1.68917 0.00002 0.00062 0.00030 0.00093 1.69010 D1869 -1.69339 -0.00001 -0.00113 -0.00004 -0.00117 -1.69457 D1870 -0.81187 -0.00001 -0.00096 -0.00009 -0.00105 -0.81292 D1871 -2.20403 0.00001 -0.00206 -0.00004 -0.00210 -2.20614 D1872 -0.00204 0.00000 -0.00039 -0.00002 -0.00041 -0.00245 D1873 0.94185 -0.00002 -0.00137 -0.00049 -0.00187 0.93999 D1874 0.14546 0.00002 -0.00220 -0.00030 -0.00252 0.14295 D1875 -0.11931 -0.00001 -0.00172 -0.00041 -0.00213 -0.12145 D1876 -1.82253 -0.00004 0.00007 0.00006 0.00013 -1.82241 D1877 1.43078 -0.00002 -0.00117 -0.00070 -0.00188 1.42890 D1878 0.63439 0.00002 -0.00201 -0.00051 -0.00253 0.63186 D1879 0.36961 -0.00001 -0.00153 -0.00061 -0.00215 0.36746 D1880 -1.33361 -0.00004 0.00027 -0.00015 0.00011 -1.33350 D1881 0.54654 -0.00003 -0.00187 -0.00055 -0.00241 0.54413 D1882 -0.24985 0.00001 -0.00270 -0.00035 -0.00306 -0.25291 D1883 -0.51463 -0.00002 -0.00222 -0.00046 -0.00268 -0.51731 D1884 -2.21785 -0.00005 -0.00043 0.00001 -0.00042 -2.21827 D1885 -0.78373 -0.00001 -0.00160 -0.00004 -0.00164 -0.78537 D1886 -1.58012 0.00003 -0.00244 0.00015 -0.00229 -1.58241 D1887 -1.84490 0.00000 -0.00196 0.00005 -0.00191 -1.84681 D1888 2.73506 -0.00003 -0.00016 0.00051 0.00035 2.73541 D1889 -0.62610 -0.00001 -0.00097 -0.00031 -0.00128 -0.62738 D1890 -1.42249 0.00003 -0.00180 -0.00012 -0.00193 -1.42442 D1891 -1.68726 0.00000 -0.00132 -0.00023 -0.00155 -1.68881 D1892 2.89270 -0.00003 0.00047 0.00024 0.00071 2.89341 D1893 1.43500 0.00000 -0.00117 -0.00004 -0.00121 1.43379 D1894 -0.02442 0.00000 -0.00067 -0.00018 -0.00085 -0.02527 D1895 0.47857 -0.00001 0.00009 -0.00014 -0.00006 0.47851 D1896 -0.23425 0.00000 0.00029 -0.00008 0.00020 -0.23405 D1897 0.94982 0.00000 0.00048 0.00009 0.00058 0.95040 D1898 -1.64821 -0.00001 -0.00030 0.00024 -0.00007 -1.64827 D1899 -1.38988 0.00001 -0.00006 0.00009 0.00002 -1.38986 D1900 -1.54816 0.00000 -0.00117 -0.00026 -0.00142 -1.54958 D1901 -1.04517 -0.00001 -0.00041 -0.00021 -0.00062 -1.04579 D1902 -1.75799 0.00000 -0.00021 -0.00015 -0.00037 -1.75836 D1903 -0.57392 0.00000 -0.00002 0.00002 0.00001 -0.57391 D1904 3.11124 -0.00001 -0.00080 0.00017 -0.00063 3.11061 D1905 -2.91362 0.00001 -0.00056 0.00001 -0.00055 -2.91417 D1906 -1.72999 0.00000 -0.00132 -0.00019 -0.00151 -1.73150 D1907 -1.22700 0.00000 -0.00057 -0.00015 -0.00072 -1.22772 D1908 -1.93982 0.00001 -0.00037 -0.00009 -0.00046 -1.94028 D1909 -0.75575 0.00001 -0.00017 0.00008 -0.00009 -0.75584 D1910 2.92941 0.00000 -0.00096 0.00023 -0.00073 2.92868 D1911 -3.09545 0.00001 -0.00072 0.00008 -0.00064 -3.09609 D1912 -0.47560 0.00001 0.00034 0.00002 0.00035 -0.47525 D1913 0.02739 0.00001 0.00109 0.00006 0.00114 0.02854 D1914 -0.68543 0.00002 0.00129 0.00012 0.00140 -0.68403 D1915 0.49864 0.00002 0.00148 0.00030 0.00178 0.50042 D1916 -2.09938 0.00001 0.00070 0.00044 0.00114 -2.09825 D1917 -1.84106 0.00002 0.00094 0.00029 0.00122 -1.83984 D1918 0.46138 0.00001 0.00018 -0.00018 -0.00001 0.46137 D1919 0.96437 0.00000 0.00093 -0.00014 0.00079 0.96515 D1920 0.25155 0.00001 0.00113 -0.00008 0.00104 0.25259 D1921 1.43562 0.00002 0.00132 0.00009 0.00142 1.43704 D1922 -1.16241 0.00001 0.00054 0.00024 0.00078 -1.16163 D1923 -0.90409 0.00002 0.00078 0.00008 0.00086 -0.90322 D1924 -0.95479 0.00000 0.00064 0.00003 0.00066 -0.95412 D1925 0.23836 0.00000 0.00075 -0.00013 0.00063 0.23899 D1926 -0.48051 0.00001 0.00027 0.00009 0.00036 -0.48015 D1927 0.02251 0.00000 0.00101 0.00019 0.00121 0.02372 D1928 1.38711 0.00000 0.00057 0.00001 0.00059 1.38770 D1929 1.64844 -0.00003 0.00017 -0.00024 -0.00007 1.64837 D1930 -0.49864 -0.00001 -0.00102 -0.00046 -0.00148 -0.50012 D1931 0.69451 -0.00001 -0.00091 -0.00062 -0.00152 0.69299 D1932 -0.02436 0.00000 -0.00139 -0.00040 -0.00179 -0.02615 D1933 0.47866 -0.00001 -0.00065 -0.00030 -0.00094 0.47772 D1934 1.84326 -0.00001 -0.00109 -0.00048 -0.00156 1.84170 D1935 2.10458 -0.00004 -0.00148 -0.00073 -0.00221 2.10237 D1936 -1.43925 0.00000 -0.00049 -0.00012 -0.00060 -1.43985 D1937 -0.24611 -0.00001 -0.00037 -0.00027 -0.00064 -0.24675 D1938 -0.96497 0.00001 -0.00086 -0.00005 -0.00091 -0.96588 D1939 -0.46195 0.00000 -0.00011 0.00005 -0.00006 -0.46201 D1940 0.90264 0.00000 -0.00055 -0.00013 -0.00067 0.90197 D1941 1.16397 -0.00003 -0.00095 -0.00038 -0.00133 1.16264 D1942 0.57228 0.00000 0.00063 0.00001 0.00064 0.57291 D1943 1.76542 0.00000 0.00074 -0.00014 0.00060 1.76602 D1944 1.04656 0.00002 0.00026 0.00007 0.00033 1.04689 D1945 1.54958 0.00001 0.00100 0.00017 0.00118 1.55075 D1946 2.91417 0.00001 0.00056 0.00000 0.00056 2.91473 D1947 -3.10769 -0.00002 0.00017 -0.00026 -0.00010 -3.10778 D1948 0.75086 0.00002 0.00083 0.00002 0.00086 0.75172 D1949 1.94401 0.00002 0.00094 -0.00013 0.00082 1.94483 D1950 1.22514 0.00003 0.00046 0.00009 0.00055 1.22569 D1951 1.72816 0.00002 0.00121 0.00019 0.00140 1.72956 D1952 3.09276 0.00002 0.00077 0.00001 0.00078 3.09354 D1953 -2.92910 -0.00001 0.00037 -0.00025 0.00013 -2.92898 D1954 0.73779 0.00005 0.00065 0.00028 0.00092 0.73871 D1955 1.40473 0.00002 0.00050 0.00005 0.00054 1.40527 D1956 0.80287 0.00002 -0.00024 0.00025 0.00001 0.80288 D1957 1.46982 0.00000 -0.00039 0.00002 -0.00037 1.46945 D1958 -0.47803 0.00002 -0.00012 0.00034 0.00022 -0.47781 D1959 0.18891 -0.00001 -0.00027 0.00011 -0.00016 0.18875 D1960 -1.13275 0.00003 0.00014 0.00033 0.00048 -1.13227 D1961 -0.46581 0.00001 -0.00001 0.00010 0.00010 -0.46571 D1962 -0.82747 0.00002 -0.00101 0.00002 -0.00099 -0.82847 D1963 -0.16053 -0.00001 -0.00116 -0.00021 -0.00137 -0.16190 D1964 -1.56863 0.00003 -0.00008 0.00039 0.00030 -1.56832 D1965 -0.90168 0.00000 -0.00023 0.00016 -0.00007 -0.90175 D1966 -1.54807 0.00001 0.00008 0.00007 0.00015 -1.54792 D1967 -1.83364 0.00000 0.00027 0.00025 0.00052 -1.83312 D1968 -0.95766 0.00000 0.00018 0.00020 0.00038 -0.95728 D1969 0.19688 -0.00001 -0.00059 -0.00009 -0.00069 0.19620 D1970 0.87560 -0.00002 -0.00107 -0.00009 -0.00116 0.87444 D1971 -0.26298 0.00001 0.00052 0.00023 0.00075 -0.26223 D1972 -0.54855 0.00000 0.00072 0.00041 0.00112 -0.54742 D1973 0.32743 0.00000 0.00063 0.00036 0.00098 0.32841 D1974 1.48197 0.00000 -0.00015 0.00007 -0.00008 1.48189 D1975 2.16069 -0.00002 -0.00063 0.00007 -0.00056 2.16013 D1976 -1.31668 0.00001 -0.00016 -0.00003 -0.00020 -1.31688 D1977 -1.60226 0.00000 0.00004 0.00014 0.00018 -1.60208 D1978 -0.72628 0.00000 -0.00005 0.00009 0.00004 -0.72624 D1979 0.42826 0.00000 -0.00083 -0.00020 -0.00103 0.42724 D1980 1.10698 -0.00001 -0.00131 -0.00020 -0.00151 1.10548 D1981 0.77880 0.00003 -0.00061 0.00055 -0.00006 0.77874 D1982 0.49323 0.00002 -0.00041 0.00073 0.00032 0.49355 D1983 1.36920 0.00002 -0.00050 0.00068 0.00018 1.36938 D1984 2.52375 0.00002 -0.00128 0.00039 -0.00089 2.52286 D1985 -3.08072 0.00000 -0.00176 0.00039 -0.00137 -3.08208 D1986 0.28506 0.00001 0.00007 0.00000 0.00006 0.28512 D1987 -0.00051 0.00000 0.00027 0.00017 0.00044 -0.00008 D1988 0.87546 -0.00001 0.00017 0.00012 0.00029 0.87575 D1989 2.03001 -0.00001 -0.00060 -0.00017 -0.00077 2.02923 D1990 2.70873 -0.00002 -0.00108 -0.00017 -0.00125 2.70748 D1991 -2.71959 0.00004 -0.00140 0.00094 -0.00045 -2.72004 D1992 -1.50305 0.00002 -0.00089 0.00060 -0.00030 -1.50335 D1993 -3.05762 0.00003 0.00060 0.00025 0.00086 -3.05676 D1994 1.86024 0.00002 0.00313 0.00058 0.00372 1.86396 D1995 -1.55843 0.00002 -0.00008 0.00033 0.00024 -1.55819 D1996 0.76551 0.00002 0.00015 -0.00002 0.00013 0.76564 D1997 -3.13639 0.00000 0.00087 0.00004 0.00091 -3.13548 D1998 2.39102 0.00002 0.00047 -0.00008 0.00040 2.39141 D1999 1.55101 0.00002 -0.00035 0.00001 -0.00034 1.55067 D2000 1.54855 0.00002 -0.00021 -0.00015 -0.00035 1.54820 D2001 0.00127 0.00000 -0.00014 -0.00015 -0.00029 0.00098 D2002 2.38256 -0.00002 0.00058 -0.00009 0.00049 2.38305 D2003 1.62678 0.00000 0.00018 -0.00020 -0.00002 1.62676 D2004 0.78677 0.00000 -0.00063 -0.00012 -0.00075 0.78601 D2005 0.78431 0.00000 -0.00050 -0.00027 -0.00077 0.78354 D2006 -2.38110 0.00001 -0.00043 -0.00002 -0.00045 -2.38155 D2007 0.00019 -0.00001 0.00030 0.00003 0.00033 0.00052 D2008 -0.75559 0.00001 -0.00010 -0.00008 -0.00018 -0.75577 D2009 -1.59561 0.00001 -0.00092 0.00000 -0.00092 -1.59652 D2010 -1.59806 0.00001 -0.00078 -0.00015 -0.00093 -1.59899 D2011 -1.62487 0.00000 -0.00065 -0.00016 -0.00080 -1.62568 D2012 0.75642 -0.00002 0.00007 -0.00010 -0.00002 0.75639 D2013 0.00063 0.00000 -0.00032 -0.00021 -0.00054 0.00010 D2014 -0.83938 0.00000 -0.00114 -0.00013 -0.00127 -0.84065 D2015 -0.84183 0.00000 -0.00100 -0.00028 -0.00129 -0.84312 D2016 -0.78412 -0.00001 0.00019 -0.00021 -0.00001 -0.78413 D2017 1.59717 -0.00002 0.00092 -0.00016 0.00077 1.59794 D2018 0.84139 0.00000 0.00052 -0.00027 0.00026 0.84165 D2019 0.00138 0.00000 -0.00030 -0.00019 -0.00048 0.00090 D2020 -0.00108 0.00000 -0.00016 -0.00034 -0.00049 -0.00157 D2021 -0.78155 0.00000 -0.00006 -0.00014 -0.00019 -0.78175 D2022 1.59973 -0.00002 0.00067 -0.00009 0.00059 1.60032 D2023 0.84395 0.00000 0.00027 -0.00020 0.00007 0.84403 D2024 0.00394 0.00000 -0.00055 -0.00012 -0.00066 0.00328 D2025 0.00149 0.00000 -0.00041 -0.00027 -0.00068 0.00081 D2026 -0.78646 0.00001 0.00159 0.00033 0.00192 -0.78454 D2027 0.19738 0.00001 -0.00030 -0.00011 -0.00040 0.19698 D2028 3.01481 0.00002 0.00090 0.00020 0.00109 3.01590 D2029 -2.37645 0.00002 0.00201 0.00062 0.00264 -2.37381 D2030 -1.45393 0.00002 0.00276 0.00058 0.00335 -1.45059 D2031 -1.45306 0.00002 0.00249 0.00070 0.00318 -1.44988 D2032 0.77189 -0.00001 -0.00387 -0.00098 -0.00482 0.76707 D2033 2.40727 0.00001 -0.00087 -0.00046 -0.00135 2.40592 D2034 1.20457 0.00000 -0.00135 -0.00049 -0.00184 1.20274 D2035 0.02288 0.00000 0.00133 0.00035 0.00167 0.02455 D2036 1.00672 0.00000 -0.00056 -0.00009 -0.00065 1.00607 D2037 -2.45903 0.00001 0.00063 0.00022 0.00084 -2.45819 D2038 -1.56711 0.00001 0.00175 0.00064 0.00239 -1.56472 D2039 -0.64459 0.00001 0.00250 0.00060 0.00310 -0.64149 D2040 -0.64372 0.00001 0.00222 0.00072 0.00294 -0.64078 D2041 1.58124 -0.00002 -0.00414 -0.00096 -0.00507 1.57617 D2042 -3.06657 0.00000 -0.00113 -0.00044 -0.00159 -3.06817 D2043 2.01392 -0.00001 -0.00161 -0.00047 -0.00208 2.01183 D2044 2.58820 0.00001 0.00072 0.00011 0.00084 2.58903 D2045 -2.71115 0.00000 -0.00116 -0.00032 -0.00148 -2.71263 D2046 0.10628 0.00001 0.00003 -0.00002 0.00001 0.10629 D2047 0.99821 0.00001 0.00114 0.00041 0.00156 0.99976 D2048 1.92073 0.00002 0.00189 0.00037 0.00227 1.92299 D2049 1.92160 0.00001 0.00162 0.00049 0.00210 1.92370 D2050 -2.13664 -0.00001 -0.00474 -0.00119 -0.00590 -2.14254 D2051 -0.50126 0.00000 -0.00174 -0.00067 -0.00243 -0.50369 D2052 -1.70395 0.00000 -0.00221 -0.00070 -0.00292 -1.70687 D2053 1.76691 0.00000 0.00098 -0.00001 0.00097 1.76788 D2054 2.75075 0.00000 -0.00091 -0.00044 -0.00135 2.74940 D2055 -0.71501 0.00001 0.00028 -0.00014 0.00014 -0.71486 D2056 0.17692 0.00001 0.00140 0.00029 0.00169 0.17861 D2057 1.09944 0.00001 0.00215 0.00025 0.00240 1.10183 D2058 1.10031 0.00001 0.00188 0.00037 0.00223 1.10254 D2059 -2.95792 -0.00002 -0.00449 -0.00131 -0.00577 -2.96369 D2060 -1.32255 -0.00001 -0.00148 -0.00079 -0.00230 -1.32484 D2061 -2.52524 -0.00001 -0.00196 -0.00082 -0.00278 -2.52803 D2062 0.86252 0.00000 0.00109 0.00045 0.00155 0.86407 D2063 1.84636 0.00000 -0.00079 0.00001 -0.00077 1.84559 D2064 -1.61939 0.00000 0.00040 0.00032 0.00072 -1.61867 D2065 -0.72747 0.00000 0.00151 0.00075 0.00227 -0.72520 D2066 0.19505 0.00001 0.00226 0.00071 0.00297 0.19803 D2067 0.19592 0.00000 0.00199 0.00082 0.00281 0.19874 D2068 2.42088 -0.00002 -0.00437 -0.00085 -0.00519 2.41568 D2069 -2.22693 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D2806 -1.25915 0.00003 0.00070 0.00015 0.00085 -1.25831 D2807 0.77866 0.00003 -0.00003 0.00004 0.00001 0.77867 D2808 0.28216 0.00002 -0.00006 0.00003 -0.00003 0.28213 D2809 -0.73741 0.00001 0.00102 0.00042 0.00144 -0.73596 D2810 0.31949 0.00001 0.00011 0.00039 0.00051 0.32000 D2811 -0.67332 0.00002 0.00102 0.00042 0.00144 -0.67188 D2812 1.36449 0.00002 0.00030 0.00031 0.00060 1.36509 D2813 0.86799 0.00001 0.00026 0.00030 0.00056 0.86855 D2814 0.41363 0.00001 0.00017 0.00020 0.00038 0.41400 D2815 1.47052 0.00000 -0.00074 0.00018 -0.00056 1.46997 D2816 0.47771 0.00002 0.00017 0.00020 0.00037 0.47809 D2817 2.51552 0.00002 -0.00056 0.00009 -0.00046 2.51506 D2818 2.01902 0.00001 -0.00059 0.00008 -0.00050 2.01852 D2819 1.09541 0.00000 0.00025 -0.00003 0.00022 1.09563 D2820 2.15231 0.00000 -0.00066 -0.00005 -0.00072 2.15159 D2821 1.15949 0.00001 0.00024 -0.00003 0.00022 1.15971 D2822 -3.08588 0.00001 -0.00048 -0.00014 -0.00062 -3.08650 D2823 2.70081 0.00000 -0.00052 -0.00015 -0.00066 2.70014 D2824 -0.20272 -0.00001 -0.00131 -0.00024 -0.00156 -0.20428 D2825 0.75926 -0.00002 -0.00150 -0.00014 -0.00164 0.75762 D2826 -1.05344 0.00001 -0.00038 -0.00012 -0.00050 -1.05394 D2827 -0.09146 0.00000 -0.00056 -0.00002 -0.00058 -0.09204 D2828 -0.84859 0.00000 0.00012 0.00029 0.00041 -0.84818 D2829 0.11340 -0.00001 -0.00007 0.00039 0.00032 0.11372 D2830 1.95636 -0.00002 -0.00106 -0.00067 -0.00172 1.95464 D2831 2.91835 -0.00003 -0.00124 -0.00057 -0.00180 2.91654 D2832 0.93288 -0.00001 -0.00056 -0.00002 -0.00058 0.93230 D2833 1.89486 -0.00002 -0.00074 0.00008 -0.00066 1.89420 D2834 -0.19109 0.00000 0.00021 0.00017 0.00038 -0.19071 D2835 -1.47117 0.00001 0.00033 0.00004 0.00037 -1.47080 D2836 0.15849 0.00000 0.00100 0.00032 0.00132 0.15981 D2837 0.46423 -0.00001 -0.00014 0.00018 0.00004 0.46427 D2838 -1.78556 0.00000 0.00056 -0.00001 0.00055 -1.78501 D2839 0.89667 0.00000 0.00027 0.00013 0.00040 0.89707 D2840 0.47260 0.00001 0.00053 0.00007 0.00059 0.47319 D2841 -0.80748 0.00002 0.00064 -0.00006 0.00058 -0.80690 D2842 0.82218 0.00001 0.00132 0.00022 0.00153 0.82372 D2843 1.12792 0.00000 0.00018 0.00008 0.00025 1.12818 D2844 -1.12187 0.00001 0.00088 -0.00011 0.00077 -1.12110 D2845 1.56035 0.00001 0.00058 0.00003 0.00061 1.56097 D2846 -0.00174 0.00000 -0.00046 0.00000 -0.00046 -0.00220 D2847 2.85424 0.00000 -0.00001 -0.00016 -0.00016 2.85408 D2848 2.20455 -0.00001 0.00013 -0.00011 0.00002 2.20457 D2849 0.96583 0.00002 -0.00142 0.00012 -0.00130 0.96452 D2850 1.15007 0.00001 -0.00036 0.00003 -0.00033 1.14973 D2851 -1.15102 0.00000 0.00000 -0.00010 -0.00010 -1.15112 D2852 1.70496 0.00000 0.00045 -0.00026 0.00020 1.70516 D2853 1.05527 -0.00001 0.00059 -0.00021 0.00038 1.05565 D2854 -0.18345 0.00002 -0.00096 0.00002 -0.00095 -0.18439 D2855 0.00079 0.00001 0.00009 -0.00007 0.00003 0.00082 D2856 -2.20149 0.00000 -0.00035 -0.00013 -0.00048 -2.20197 D2857 0.65449 0.00000 0.00010 -0.00028 -0.00018 0.65431 D2858 0.00480 -0.00001 0.00024 -0.00023 0.00000 0.00480 D2859 -1.23393 0.00002 -0.00131 -0.00001 -0.00132 -1.23525 D2860 -1.04968 0.00001 -0.00026 -0.00009 -0.00035 -1.05003 D2861 -2.85262 -0.00001 -0.00027 -0.00010 -0.00038 -2.85300 D2862 0.00336 -0.00001 0.00018 -0.00026 -0.00008 0.00328 D2863 -0.64633 -0.00002 0.00032 -0.00021 0.00010 -0.64623 D2864 -1.88505 0.00001 -0.00123 0.00001 -0.00122 -1.88628 D2865 -1.70081 -0.00001 -0.00018 -0.00007 -0.00025 -1.70106 D2866 -0.97042 -0.00002 0.00047 -0.00068 -0.00021 -0.97062 D2867 1.88556 -0.00002 0.00092 -0.00083 0.00010 1.88566 D2868 1.23587 -0.00003 0.00106 -0.00078 0.00028 1.23615 D2869 -0.00285 0.00000 -0.00049 -0.00056 -0.00105 -0.00390 D2870 0.18139 -0.00002 0.00056 -0.00064 -0.00008 0.18132 D2871 1.78429 -0.00002 0.00041 0.00019 0.00060 1.78489 D2872 0.18532 0.00001 0.00080 0.00026 0.00106 0.18638 D2873 -0.48310 0.00003 0.00093 0.00055 0.00148 -0.48162 D2874 1.47003 0.00000 0.00023 0.00015 0.00038 1.47040 D2875 0.80161 0.00002 0.00036 0.00044 0.00080 0.80240 D2876 -0.16085 0.00000 -0.00035 -0.00008 -0.00043 -0.16128 D2877 -0.82927 0.00002 -0.00022 0.00021 -0.00001 -0.82928 D2878 -0.46721 0.00001 0.00057 0.00015 0.00073 -0.46649 D2879 -1.13564 0.00003 0.00071 0.00044 0.00115 -1.13449 D2880 -0.90066 0.00000 -0.00003 0.00025 0.00021 -0.90044 D2881 -1.56908 0.00003 0.00010 0.00053 0.00064 -1.56844 D2882 1.78636 0.00001 -0.00013 0.00014 0.00001 1.78638 D2883 1.11794 0.00004 0.00001 0.00043 0.00044 1.11838 D2884 -1.50085 0.00001 -0.00036 -0.00004 -0.00040 -1.50125 D2885 0.00029 -0.00001 0.00008 0.00000 0.00007 0.00036 D2886 0.78485 -0.00001 0.00042 -0.00016 0.00027 0.78512 D2887 1.62815 0.00000 0.00048 -0.00011 0.00037 1.62852 D2888 0.78651 0.00000 -0.00001 0.00001 -0.00001 0.78650 D2889 2.38492 -0.00002 -0.00005 -0.00030 -0.00035 2.38457 D2890 -0.78613 -0.00001 0.00026 -0.00011 0.00016 -0.78597 D2891 -0.00157 -0.00001 0.00060 -0.00026 0.00035 -0.00122 D2892 0.84173 0.00000 0.00066 -0.00021 0.00046 0.84219 D2893 0.00009 0.00000 0.00017 -0.00009 0.00008 0.00017 D2894 1.59850 -0.00002 0.00013 -0.00040 -0.00026 1.59824 D2895 -1.62561 -0.00001 -0.00026 -0.00001 -0.00028 -1.62588 D2896 -0.84105 -0.00001 0.00008 -0.00016 -0.00008 -0.84113 D2897 0.00225 0.00000 0.00014 -0.00011 0.00002 0.00228 D2898 -0.83938 0.00000 -0.00036 0.00000 -0.00036 -0.83974 D2899 0.75902 -0.00002 -0.00039 -0.00030 -0.00070 0.75832 D2900 -0.78383 -0.00001 0.00021 0.00013 0.00034 -0.78349 D2901 0.00073 -0.00001 0.00056 -0.00003 0.00053 0.00127 D2902 0.84403 0.00000 0.00061 0.00003 0.00064 0.84467 D2903 0.00239 0.00000 0.00012 0.00014 0.00026 0.00265 D2904 1.60080 -0.00002 0.00008 -0.00016 -0.00008 1.60072 D2905 -2.38156 -0.00001 -0.00019 0.00005 -0.00013 -2.38169 D2906 -1.59700 -0.00001 0.00016 -0.00010 0.00006 -1.59694 D2907 -0.75370 0.00000 0.00021 -0.00005 0.00017 -0.75353 D2908 -1.59534 0.00000 -0.00028 0.00006 -0.00022 -1.59555 D2909 0.00307 -0.00002 -0.00032 -0.00024 -0.00055 0.00252 D2910 -0.18807 0.00000 0.00032 -0.00007 0.00025 -0.18782 D2911 -1.46956 0.00000 0.00013 -0.00007 0.00006 -1.46950 D2912 0.90346 0.00001 0.00029 -0.00018 0.00011 0.90358 D2913 0.46729 -0.00001 0.00016 -0.00007 0.00009 0.46738 D2914 0.16162 0.00000 0.00101 0.00016 0.00117 0.16279 D2915 -1.78734 0.00002 0.00014 0.00004 0.00019 -1.78715 D2916 0.47676 0.00000 0.00015 -0.00019 -0.00004 0.47672 D2917 -0.80474 0.00001 -0.00004 -0.00019 -0.00023 -0.80497 D2918 1.56829 0.00001 0.00012 -0.00030 -0.00018 1.56811 D2919 1.13212 0.00000 -0.00001 -0.00019 -0.00020 1.13192 D2920 0.82645 0.00001 0.00084 0.00004 0.00088 0.82733 D2921 -1.12251 0.00002 -0.00003 -0.00008 -0.00010 -1.12262 D2922 1.56881 0.00003 0.00101 0.00020 0.00121 1.57002 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012217 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.159353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.151015 -1.420380 -3.947357 2 34 0 1.420131 -1.266140 -4.613450 3 48 0 1.465557 -3.848718 -3.514854 4 48 0 1.246110 0.563479 -2.570982 5 34 0 4.294853 -4.098593 -3.738619 6 34 0 5.455476 0.590957 -2.703170 7 48 0 4.147186 -4.067281 -1.054563 8 48 0 4.918582 -0.008291 0.009958 9 34 0 1.413222 -4.720351 -0.841497 10 34 0 2.086028 -0.005983 0.016048 11 48 0 1.232475 -2.530271 0.806251 12 34 0 5.442584 -2.657190 0.849168 13 48 0 4.135571 -2.708502 3.208989 14 34 0 5.450519 2.043201 1.878656 15 34 0 1.403772 -3.371663 3.419042 16 48 0 1.235964 1.960736 1.789609 17 48 0 1.447948 -1.121099 5.097626 18 34 0 1.408982 1.624709 4.510770 19 34 0 4.279807 -1.195797 5.426387 20 48 0 4.137786 1.105969 4.043167 21 48 0 4.155064 4.127076 0.747594 22 34 0 1.422994 4.638856 1.215894 23 48 0 1.471999 4.963606 -1.576063 24 34 0 4.302623 5.287468 -1.670709 25 48 0 4.157574 2.940638 -2.978770 26 34 0 1.429189 3.079987 -3.656585 27 48 0 -1.539718 -1.565626 -4.385169 28 34 0 -4.353595 -1.358976 -4.727718 29 48 0 -4.236163 -3.556482 -3.261756 30 48 0 -4.547213 0.624050 -2.807825 31 34 0 -1.349436 -4.276448 -3.904517 32 34 0 -1.543655 0.560136 -2.550704 33 48 0 -1.548231 -4.509175 -1.173021 34 48 0 -2.223268 0.000103 0.001046 35 34 0 -4.362407 -4.826434 -0.945973 36 34 0 -5.028818 0.006046 -0.007827 37 48 0 -4.555710 -2.741178 0.862077 38 34 0 -1.555023 -2.491897 0.783159 39 48 0 -1.552596 -3.013783 3.547545 40 34 0 -1.552121 1.936122 1.758654 41 34 0 -4.371213 -3.402403 3.537581 42 48 0 -4.549516 2.134130 1.934349 43 48 0 -4.242561 -1.031808 4.703427 44 34 0 -4.371338 1.609643 4.638884 45 34 0 -1.364566 -1.239203 5.650591 46 48 0 -1.552723 1.253897 4.484266 47 48 0 -1.539555 4.586199 0.822960 48 34 0 -4.354692 4.782531 1.165879 49 48 0 -4.226872 4.603521 -1.468418 50 34 0 -1.335709 5.522116 -1.761724 51 48 0 -1.530956 3.260759 -3.323317 52 34 0 -4.349136 3.227087 -3.723660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055643 0.0049764 0.0049746 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.1599010177 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94751964 A.U. after 15 cycles Convg = 0.6440D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65888. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000028205 0.000210558 -0.000038270 2 34 0.000062214 -0.000135918 -0.000225543 3 48 0.000158494 0.000251552 0.000053050 4 48 0.000095845 0.000131569 0.000128186 5 34 -0.000038246 -0.000102463 -0.000106374 6 34 0.000134586 -0.000118539 0.000221554 7 48 0.000020733 0.000256855 0.000272816 8 48 -0.000023847 -0.000195339 -0.000173463 9 34 -0.000161078 -0.000141438 -0.000364943 10 34 -0.000184317 -0.000099981 0.000179773 11 48 -0.000015477 0.000058528 -0.000013641 12 34 -0.000013929 -0.000090706 0.000040534 13 48 0.000283320 -0.000033033 0.000069576 14 34 -0.000234649 0.000157286 0.000200537 15 34 -0.000133843 -0.000278794 -0.000099094 16 48 0.000242045 -0.000153579 -0.000099085 17 48 -0.000118339 -0.000157651 -0.000334076 18 34 -0.000009932 0.000096630 -0.000063278 19 34 -0.000069322 -0.000068747 -0.000038651 20 48 -0.000152747 0.000202503 -0.000082869 21 48 0.000398129 0.000282519 0.000095519 22 34 0.000033372 -0.000206173 -0.000051231 23 48 0.000003344 0.000246021 -0.000227159 24 34 -0.000026170 -0.000320118 -0.000081338 25 48 -0.000027583 -0.000017545 -0.000063935 26 34 -0.000116339 0.000033950 -0.000155064 27 48 0.000196648 0.000012272 0.000037153 28 34 -0.000044753 0.000074274 0.000029927 29 48 -0.000055266 -0.000051052 -0.000107101 30 48 -0.000208214 -0.000398435 -0.000138063 31 34 -0.000490561 -0.000632088 -0.000108667 32 34 -0.000088557 0.000322565 0.000072973 33 48 0.000195423 0.000412080 -0.000088203 34 48 -0.000190817 -0.000081899 0.000624561 35 34 -0.000044238 0.000368502 0.000268698 36 34 0.000139922 0.000250320 -0.000100672 37 48 0.000055670 -0.000254411 -0.000044563 38 34 0.000090740 0.000285354 0.000060135 39 48 -0.000067447 -0.000114390 0.000097563 40 34 0.000093567 -0.000168336 0.000077851 41 34 0.000078927 0.000018523 -0.000122972 42 48 -0.000058406 -0.000214284 0.000112102 43 48 -0.000088046 0.000007574 -0.000065353 44 34 0.000028760 0.000163403 -0.000165445 45 34 -0.000039362 0.000076890 0.000322990 46 48 0.000199831 -0.000021696 0.000015960 47 48 0.000033527 0.000109159 -0.000122640 48 34 0.000001867 0.000124687 0.000012577 49 48 -0.000042493 -0.000339665 -0.000037896 50 34 -0.000043752 0.000165926 0.000250280 51 48 0.000052976 -0.000150376 0.000259302 52 34 0.000215994 0.000227152 -0.000184024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632088 RMS 0.000180275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243599 RMS 0.000016130 Search for a local minimum. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 DE= -1.08D-04 DEPred=-1.16D-05 R= 9.33D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.5227D+00 3.0767D-01 Trust test= 9.33D+00 RLast= 1.03D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00088 0.00215 0.00366 0.00565 0.00774 Eigenvalues --- 0.00798 0.00895 0.01020 0.01174 0.01231 Eigenvalues --- 0.01291 0.01386 0.01446 0.01512 0.01599 Eigenvalues --- 0.01633 0.01737 0.01797 0.01830 0.01876 Eigenvalues --- 0.01970 0.02021 0.02065 0.02216 0.02234 Eigenvalues --- 0.02258 0.02281 0.02298 0.02406 0.02497 Eigenvalues --- 0.02512 0.02573 0.02617 0.02700 0.02733 Eigenvalues --- 0.02753 0.02893 0.02912 0.03012 0.03086 Eigenvalues --- 0.03146 0.03349 0.03375 0.03452 0.03509 Eigenvalues --- 0.03531 0.03550 0.03640 0.03712 0.03737 Eigenvalues --- 0.03836 0.03849 0.03877 0.04013 0.04282 Eigenvalues --- 0.04335 0.04510 0.04527 0.04646 0.04695 Eigenvalues --- 0.04788 0.04913 0.05020 0.05062 0.05139 Eigenvalues --- 0.05286 0.05478 0.05652 0.05835 0.05928 Eigenvalues --- 0.06181 0.06258 0.06317 0.06559 0.06692 Eigenvalues --- 0.06957 0.07552 0.07616 0.08408 0.09268 Eigenvalues --- 0.10075 0.10831 0.11927 0.12287 0.12597 Eigenvalues --- 0.13076 0.13829 0.13922 0.14366 0.14407 Eigenvalues --- 0.14736 0.14920 0.15495 0.15799 0.15909 Eigenvalues --- 0.16345 0.16473 0.16688 0.17072 0.17350 Eigenvalues --- 0.17959 0.18222 0.18393 0.18767 0.19038 Eigenvalues --- 0.19270 0.19471 0.19849 0.20332 0.20366 Eigenvalues --- 0.20889 0.21095 0.21421 0.21738 0.21803 Eigenvalues --- 0.21953 0.22195 0.22646 0.22783 0.23099 Eigenvalues --- 0.23857 0.24084 0.24394 0.24436 0.24567 Eigenvalues --- 0.24935 0.25270 0.25552 0.25994 0.26331 Eigenvalues --- 0.26597 0.26665 0.26891 0.27305 0.27675 Eigenvalues --- 0.28341 0.28605 0.28928 0.29122 0.29319 Eigenvalues --- 0.29543 0.29647 0.29874 0.30671 0.30912 Eigenvalues --- 0.31305 0.31974 0.33813 0.34477 0.48330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-3.37833578D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18242 -0.87832 -1.19848 1.52726 -0.63287 Iteration 1 RMS(Cart)= 0.00055087 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31991 -0.00003 -0.00220 -0.00045 -0.00265 5.31726 R2 6.89053 0.00000 0.00586 -0.00091 0.00495 6.89548 R3 7.13821 0.00001 0.00177 0.00018 0.00196 7.14017 R4 5.08371 0.00000 -0.00164 -0.00077 -0.00239 5.08132 R5 5.10404 -0.00012 -0.00092 -0.00058 -0.00150 5.10255 R6 7.40964 0.00000 0.00435 -0.00076 0.00359 7.41323 R7 8.07148 -0.00004 -0.00191 -0.00071 -0.00261 8.06886 R8 8.44196 -0.00002 -0.00058 0.00005 -0.00052 8.44144 R9 5.30427 -0.00002 0.00001 -0.00030 -0.00028 5.30399 R10 5.19227 0.00007 0.00281 0.00017 0.00300 5.19527 R11 5.63839 0.00005 0.00648 -0.00053 0.00596 5.64435 R12 8.53657 0.00000 0.00245 -0.00023 0.00222 8.53879 R13 6.88958 -0.00001 0.00031 -0.00080 -0.00049 6.88909 R14 5.31457 -0.00008 -0.00185 -0.00058 -0.00244 5.31213 R15 8.54870 -0.00001 -0.00427 -0.00139 -0.00566 8.54304 R16 7.31928 0.00001 0.00239 -0.00052 0.00187 7.32115 R17 5.43078 0.00001 -0.00025 -0.00008 -0.00035 5.43043 R18 7.31968 0.00003 -0.00132 0.00043 -0.00089 7.31880 R19 8.55093 -0.00003 0.00524 0.00066 0.00590 8.55682 R20 5.25142 -0.00008 -0.00111 -0.00089 -0.00200 5.24942 R21 8.65511 -0.00002 -0.00526 -0.00179 -0.00705 8.64806 R22 8.65304 -0.00002 -0.00431 -0.00107 -0.00537 8.64767 R23 8.53563 0.00001 0.00121 0.00048 0.00169 8.53732 R24 7.14451 0.00001 -0.00140 0.00023 -0.00117 7.14334 R25 5.19068 0.00006 0.00170 0.00033 0.00203 5.19271 R26 7.46028 0.00001 0.00086 -0.00151 -0.00066 7.45962 R27 5.27204 0.00004 -0.00030 0.00003 -0.00028 5.27176 R28 8.23047 0.00003 0.00735 0.00104 0.00839 8.23886 R29 7.45267 0.00002 0.00019 -0.00098 -0.00079 7.45188 R30 5.08015 0.00005 0.00199 0.00044 0.00244 5.08259 R31 5.34776 -0.00003 0.00113 -0.00001 0.00112 5.34889 R32 5.09929 0.00000 -0.00018 -0.00004 -0.00022 5.09906 R33 8.06266 -0.00003 0.00408 0.00000 0.00406 8.06672 R34 5.32704 -0.00010 -0.00102 -0.00080 -0.00182 5.32521 R35 7.15120 -0.00003 -0.00248 -0.00086 -0.00333 7.14787 R36 5.10247 -0.00007 0.00222 -0.00005 0.00218 5.10465 R37 8.45624 -0.00006 -0.00547 -0.00129 -0.00677 8.44948 R38 5.35276 0.00003 0.00159 0.00103 0.00262 5.35538 R39 8.57316 -0.00002 0.00499 0.00055 0.00554 8.57870 R40 5.34345 -0.00001 0.00109 0.00018 0.00127 5.34472 R41 8.04811 0.00001 0.00297 0.00105 0.00400 8.05212 R42 5.33947 0.00010 0.00068 0.00065 0.00133 5.34080 R43 8.57817 -0.00001 0.00507 0.00019 0.00526 8.58343 R44 8.04366 0.00004 0.00326 0.00131 0.00457 8.04823 R45 8.06812 -0.00004 0.00358 0.00005 0.00362 8.07173 R46 8.06358 -0.00001 0.00041 -0.00050 -0.00010 8.06348 R47 5.19045 0.00001 0.00217 -0.00003 0.00214 5.19259 R48 5.25228 0.00002 -0.00063 -0.00066 -0.00129 5.25100 R49 5.25606 -0.00003 -0.00047 -0.00088 -0.00134 5.25471 R50 7.12927 -0.00001 0.00011 0.00150 0.00160 7.13088 R51 5.19725 -0.00015 -0.00179 -0.00096 -0.00275 5.19450 R52 8.68784 -0.00003 -0.00579 -0.00192 -0.00770 8.68014 R53 8.54526 -0.00003 0.00094 0.00007 0.00101 8.54627 R54 7.45566 -0.00002 0.00044 -0.00107 -0.00063 7.45503 R55 8.23567 0.00004 0.00567 0.00066 0.00633 8.24200 R56 5.26829 0.00005 -0.00121 -0.00053 -0.00173 5.26656 R57 7.44108 0.00002 0.00088 -0.00006 0.00081 7.44189 R58 5.09864 -0.00001 -0.00087 -0.00008 -0.00095 5.09770 R59 5.32709 -0.00004 -0.00045 -0.00022 -0.00067 5.32643 R60 6.89430 -0.00001 0.00004 0.00001 0.00005 6.89434 R61 5.07979 0.00001 0.00255 -0.00022 0.00233 5.08212 R62 7.37866 0.00007 0.00467 0.00227 0.00694 7.38560 R63 5.10113 -0.00004 -0.00060 -0.00022 -0.00083 5.10030 R64 5.10577 -0.00014 0.00039 -0.00035 0.00004 5.10582 R65 5.30627 0.00004 0.00213 0.00039 0.00253 5.30880 R66 8.55310 -0.00004 -0.00084 -0.00131 -0.00214 8.55095 R67 5.19161 0.00003 0.00087 0.00005 0.00093 5.19254 R68 7.12848 0.00002 0.00148 0.00072 0.00222 7.13070 R69 7.14606 -0.00004 -0.00381 -0.00070 -0.00452 7.14153 R70 5.18779 -0.00003 0.00093 0.00013 0.00106 5.18885 R71 8.53535 -0.00001 -0.00301 -0.00029 -0.00329 8.53206 R72 8.23915 0.00002 0.00531 0.00081 0.00612 8.24527 R73 5.26925 0.00005 -0.00142 0.00034 -0.00108 5.26817 R74 7.44887 0.00002 0.00030 -0.00177 -0.00147 7.44740 R75 7.44729 0.00001 -0.00128 -0.00115 -0.00242 7.44486 R76 5.30652 -0.00001 0.00072 0.00007 0.00080 5.30732 R77 6.89347 -0.00001 0.00136 -0.00052 0.00086 6.89433 R78 7.31602 0.00003 -0.00261 0.00060 -0.00201 7.31400 R79 5.42123 0.00012 -0.00129 0.00064 -0.00065 5.42058 R80 7.32396 0.00001 -0.00193 -0.00093 -0.00286 7.32110 R81 5.32290 0.00000 -0.00099 -0.00002 -0.00100 5.32190 R82 5.08178 -0.00003 0.00091 0.00008 0.00100 5.08278 R83 8.44862 -0.00007 -0.00697 -0.00132 -0.00829 8.44033 R84 5.32669 -0.00003 -0.00206 -0.00030 -0.00237 5.32432 R85 6.89115 0.00000 -0.00204 -0.00121 -0.00326 6.88789 R86 5.07646 0.00017 0.00241 0.00014 0.00256 5.07902 R87 7.39012 0.00004 0.00707 0.00122 0.00830 7.39842 R88 5.31241 -0.00007 -0.00185 -0.00092 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-0.02527 0.00000 -0.00075 -0.00017 -0.00092 -0.02619 D1895 0.47851 -0.00001 -0.00029 -0.00005 -0.00033 0.47818 D1896 -0.23405 0.00000 -0.00020 -0.00033 -0.00052 -0.23457 D1897 0.95040 0.00000 0.00039 0.00015 0.00055 0.95094 D1898 -1.64827 -0.00001 -0.00023 -0.00011 -0.00034 -1.64861 D1899 -1.38986 0.00001 0.00001 0.00002 0.00003 -1.38983 D1900 -1.54958 0.00000 -0.00119 -0.00023 -0.00142 -1.55100 D1901 -1.04579 -0.00001 -0.00072 -0.00011 -0.00083 -1.04662 D1902 -1.75836 0.00001 -0.00063 -0.00039 -0.00102 -1.75937 D1903 -0.57391 0.00001 -0.00004 0.00009 0.00005 -0.57386 D1904 3.11061 0.00000 -0.00066 -0.00017 -0.00084 3.10977 D1905 -2.91417 0.00001 -0.00043 -0.00004 -0.00046 -2.91463 D1906 -1.73150 0.00001 -0.00104 -0.00023 -0.00127 -1.73278 D1907 -1.22772 0.00000 -0.00058 -0.00011 -0.00068 -1.22840 D1908 -1.94028 0.00002 -0.00049 -0.00038 -0.00087 -1.94115 D1909 -0.75584 0.00002 0.00010 0.00010 0.00020 -0.75564 D1910 2.92868 0.00001 -0.00052 -0.00017 -0.00069 2.92799 D1911 -3.09609 0.00002 -0.00029 -0.00003 -0.00032 -3.09641 D1912 -0.47525 0.00001 0.00019 0.00007 0.00025 -0.47500 D1913 0.02854 0.00000 0.00065 0.00019 0.00084 0.02938 D1914 -0.68403 0.00001 0.00074 -0.00009 0.00065 -0.68337 D1915 0.50042 0.00002 0.00133 0.00039 0.00172 0.50214 D1916 -2.09825 0.00000 0.00071 0.00012 0.00083 -2.09742 D1917 -1.83984 0.00002 0.00095 0.00026 0.00120 -1.83863 D1918 0.46137 0.00001 -0.00032 -0.00021 -0.00052 0.46084 D1919 0.96515 0.00000 0.00015 -0.00009 0.00007 0.96522 D1920 0.25259 0.00001 0.00024 -0.00037 -0.00012 0.25247 D1921 1.43704 0.00001 0.00083 0.00011 0.00094 1.43798 D1922 -1.16163 0.00000 0.00021 -0.00015 0.00005 -1.16158 D1923 -0.90322 0.00001 0.00044 -0.00002 0.00043 -0.90279 D1924 -0.95412 0.00000 0.00052 0.00016 0.00068 -0.95344 D1925 0.23899 0.00000 0.00055 0.00021 0.00076 0.23974 D1926 -0.48015 0.00001 0.00052 0.00029 0.00081 -0.47934 D1927 0.02372 0.00000 0.00099 0.00031 0.00129 0.02501 D1928 1.38770 0.00001 0.00058 0.00021 0.00079 1.38849 D1929 1.64837 -0.00002 -0.00018 0.00002 -0.00015 1.64822 D1930 -0.50012 -0.00001 -0.00124 -0.00016 -0.00140 -0.50152 D1931 0.69299 -0.00001 -0.00122 -0.00010 -0.00132 0.69167 D1932 -0.02615 0.00000 -0.00125 -0.00002 -0.00127 -0.02741 D1933 0.47772 0.00000 -0.00078 -0.00001 -0.00079 0.47693 D1934 1.84170 0.00000 -0.00119 -0.00010 -0.00129 1.84041 D1935 2.10237 -0.00003 -0.00194 -0.00029 -0.00223 2.10014 D1936 -1.43985 0.00000 -0.00031 0.00005 -0.00026 -1.44012 D1937 -0.24675 0.00000 -0.00029 0.00011 -0.00019 -0.24693 D1938 -0.96588 0.00002 -0.00032 0.00019 -0.00013 -0.96601 D1939 -0.46201 0.00001 0.00015 0.00020 0.00035 -0.46167 D1940 0.90197 0.00001 -0.00026 0.00011 -0.00015 0.90181 D1941 1.16264 -0.00002 -0.00101 -0.00008 -0.00110 1.16154 D1942 0.57291 0.00000 0.00047 0.00012 0.00060 0.57351 D1943 1.76602 0.00000 0.00050 0.00018 0.00068 1.76670 D1944 1.04689 0.00001 0.00047 0.00026 0.00073 1.04762 D1945 1.55075 0.00001 0.00094 0.00027 0.00121 1.55196 D1946 2.91473 0.00001 0.00053 0.00018 0.00071 2.91544 D1947 -3.10778 -0.00002 -0.00023 -0.00001 -0.00023 -3.10801 D1948 0.75172 0.00001 0.00064 0.00014 0.00078 0.75250 D1949 1.94483 0.00001 0.00066 0.00020 0.00086 1.94568 D1950 1.22569 0.00002 0.00063 0.00028 0.00091 1.22660 D1951 1.72956 0.00002 0.00110 0.00029 0.00139 1.73095 D1952 3.09354 0.00002 0.00069 0.00020 0.00089 3.09443 D1953 -2.92898 -0.00001 -0.00006 0.00001 -0.00005 -2.92903 D1954 0.73871 0.00004 0.00118 0.00086 0.00203 0.74074 D1955 1.40527 0.00001 0.00064 0.00048 0.00111 1.40639 D1956 0.80288 0.00003 0.00037 0.00066 0.00103 0.80391 D1957 1.46945 -0.00001 -0.00017 0.00028 0.00011 1.46956 D1958 -0.47781 0.00002 0.00081 0.00055 0.00136 -0.47646 D1959 0.18875 -0.00001 0.00027 0.00017 0.00044 0.18919 D1960 -1.13227 0.00003 0.00098 0.00042 0.00139 -1.13088 D1961 -0.46571 0.00000 0.00043 0.00004 0.00047 -0.46524 D1962 -0.82847 0.00003 -0.00038 0.00029 -0.00009 -0.82856 D1963 -0.16190 -0.00001 -0.00092 -0.00009 -0.00101 -0.16291 D1964 -1.56832 0.00003 0.00068 0.00055 0.00123 -1.56709 D1965 -0.90175 0.00000 0.00013 0.00018 0.00031 -0.90145 D1966 -1.54792 0.00000 0.00055 -0.00024 0.00031 -1.54761 D1967 -1.83312 0.00000 0.00079 -0.00017 0.00062 -1.83250 D1968 -0.95728 -0.00001 0.00068 -0.00009 0.00059 -0.95670 D1969 0.19620 0.00000 -0.00003 -0.00022 -0.00025 0.19595 D1970 0.87444 -0.00002 -0.00068 -0.00042 -0.00110 0.87333 D1971 -0.26223 0.00000 0.00105 0.00021 0.00126 -0.26097 D1972 -0.54742 0.00000 0.00129 0.00028 0.00157 -0.54586 D1973 0.32841 -0.00001 0.00118 0.00036 0.00154 0.32994 D1974 1.48189 0.00000 0.00046 0.00024 0.00070 1.48259 D1975 2.16013 -0.00002 -0.00018 0.00003 -0.00015 2.15998 D1976 -1.31688 0.00001 0.00009 -0.00010 -0.00001 -1.31689 D1977 -1.60208 0.00000 0.00033 -0.00003 0.00030 -1.60178 D1978 -0.72624 0.00000 0.00022 0.00005 0.00027 -0.72598 D1979 0.42724 0.00000 -0.00050 -0.00007 -0.00057 0.42667 D1980 1.10548 -0.00002 -0.00114 -0.00028 -0.00142 1.10405 D1981 0.77874 0.00003 0.00106 0.00028 0.00134 0.78008 D1982 0.49355 0.00003 0.00130 0.00035 0.00165 0.49520 D1983 1.36938 0.00003 0.00119 0.00043 0.00162 1.37100 D1984 2.52286 0.00003 0.00048 0.00030 0.00078 2.52364 D1985 -3.08208 0.00001 -0.00016 0.00010 -0.00007 -3.08215 D1986 0.28512 0.00000 0.00018 0.00004 0.00023 0.28534 D1987 -0.00008 0.00000 0.00042 0.00011 0.00054 0.00046 D1988 0.87575 -0.00001 0.00031 0.00019 0.00050 0.87626 D1989 2.02923 0.00000 -0.00040 0.00007 -0.00033 2.02890 D1990 2.70748 -0.00002 -0.00105 -0.00014 -0.00118 2.70629 D1991 -2.72004 0.00005 0.00154 0.00024 0.00179 -2.71826 D1992 -1.50335 0.00003 0.00075 -0.00006 0.00069 -1.50266 D1993 -3.05676 0.00002 0.00085 0.00008 0.00093 -3.05583 D1994 1.86396 0.00001 0.00313 0.00031 0.00345 1.86741 D1995 -1.55819 0.00001 0.00017 0.00044 0.00061 -1.55758 D1996 0.76564 0.00000 0.00028 0.00001 0.00029 0.76593 D1997 -3.13548 -0.00001 0.00064 -0.00004 0.00060 -3.13488 D1998 2.39141 0.00001 0.00042 0.00017 0.00059 2.39200 D1999 1.55067 0.00002 -0.00002 0.00006 0.00004 1.55070 D2000 1.54820 0.00001 -0.00014 -0.00003 -0.00017 1.54803 D2001 0.00098 -0.00001 -0.00013 -0.00020 -0.00033 0.00066 D2002 2.38305 -0.00002 0.00024 -0.00025 -0.00001 2.38304 D2003 1.62676 0.00000 0.00002 -0.00005 -0.00003 1.62673 D2004 0.78601 0.00001 -0.00042 -0.00016 -0.00058 0.78544 D2005 0.78354 0.00000 -0.00054 -0.00024 -0.00078 0.78276 D2006 -2.38155 0.00000 -0.00043 -0.00023 -0.00066 -2.38221 D2007 0.00052 -0.00001 -0.00007 -0.00028 -0.00035 0.00017 D2008 -0.75577 0.00001 -0.00029 -0.00008 -0.00036 -0.75614 D2009 -1.59652 0.00002 -0.00073 -0.00019 -0.00091 -1.59743 D2010 -1.59899 0.00001 -0.00085 -0.00027 -0.00112 -1.60011 D2011 -1.62568 0.00000 -0.00067 -0.00030 -0.00096 -1.62664 D2012 0.75639 -0.00002 -0.00030 -0.00035 -0.00065 0.75574 D2013 0.00010 0.00001 -0.00052 -0.00014 -0.00066 -0.00057 D2014 -0.84065 0.00001 -0.00096 -0.00025 -0.00121 -0.84186 D2015 -0.84312 0.00000 -0.00108 -0.00033 -0.00142 -0.84454 D2016 -0.78413 -0.00001 0.00005 -0.00041 -0.00036 -0.78449 D2017 1.59794 -0.00003 0.00042 -0.00046 -0.00005 1.59789 D2018 0.84165 0.00000 0.00020 -0.00026 -0.00006 0.84159 D2019 0.00090 0.00000 -0.00024 -0.00037 -0.00061 0.00029 D2020 -0.00157 -0.00001 -0.00036 -0.00045 -0.00082 -0.00238 D2021 -0.78175 -0.00001 -0.00014 -0.00030 -0.00043 -0.78218 D2022 1.60032 -0.00003 0.00023 -0.00035 -0.00012 1.60020 D2023 0.84403 0.00000 0.00001 -0.00014 -0.00013 0.84389 D2024 0.00328 0.00000 -0.00043 -0.00025 -0.00068 0.00260 D2025 0.00081 0.00000 -0.00055 -0.00034 -0.00089 -0.00008 D2026 -0.78454 0.00001 0.00176 0.00020 0.00196 -0.78258 D2027 0.19698 0.00000 -0.00007 -0.00028 -0.00036 0.19662 D2028 3.01590 0.00001 0.00106 0.00009 0.00116 3.01706 D2029 -2.37381 0.00001 0.00231 0.00027 0.00258 -2.37123 D2030 -1.45059 0.00001 0.00285 0.00044 0.00329 -1.44730 D2031 -1.44988 0.00001 0.00285 0.00046 0.00331 -1.44657 D2032 0.76707 -0.00001 -0.00357 -0.00108 -0.00465 0.76242 D2033 2.40592 0.00000 -0.00088 -0.00049 -0.00137 2.40455 D2034 1.20274 0.00000 -0.00124 -0.00063 -0.00187 1.20087 D2035 0.02455 0.00000 0.00143 0.00026 0.00169 0.02624 D2036 1.00607 -0.00001 -0.00041 -0.00023 -0.00063 1.00544 D2037 -2.45819 0.00001 0.00073 0.00015 0.00088 -2.45731 D2038 -1.56472 0.00000 0.00197 0.00033 0.00231 -1.56241 D2039 -0.64149 0.00000 0.00252 0.00049 0.00301 -0.63848 D2040 -0.64078 0.00000 0.00251 0.00052 0.00303 -0.63775 D2041 1.57617 -0.00001 -0.00390 -0.00103 -0.00492 1.57124 D2042 -3.06817 -0.00001 -0.00121 -0.00044 -0.00165 -3.06982 D2043 2.01183 -0.00001 -0.00157 -0.00057 -0.00215 2.00969 D2044 2.58903 0.00001 0.00051 0.00013 0.00064 2.58968 D2045 -2.71263 0.00000 -0.00133 -0.00035 -0.00167 -2.71431 D2046 0.10629 0.00001 -0.00019 0.00002 -0.00016 0.10613 D2047 0.99976 0.00001 0.00106 0.00020 0.00126 1.00103 D2048 1.92299 0.00001 0.00160 0.00037 0.00197 1.92496 D2049 1.92370 0.00001 0.00159 0.00040 0.00199 1.92569 D2050 -2.14254 0.00000 -0.00482 -0.00115 -0.00597 -2.14850 D2051 -0.50369 0.00000 -0.00213 -0.00056 -0.00269 -0.50638 D2052 -1.70687 0.00000 -0.00249 -0.00070 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0.00176 0.82548 D2843 1.12818 0.00001 0.00027 0.00042 0.00069 1.12887 D2844 -1.12110 0.00000 0.00059 0.00010 0.00069 -1.12041 D2845 1.56097 0.00001 0.00073 0.00040 0.00113 1.56210 D2846 -0.00220 0.00000 -0.00036 0.00004 -0.00033 -0.00253 D2847 2.85408 0.00001 -0.00017 0.00003 -0.00014 2.85394 D2848 2.20457 -0.00001 -0.00010 0.00002 -0.00009 2.20448 D2849 0.96452 0.00003 -0.00076 0.00070 -0.00006 0.96447 D2850 1.14973 0.00001 -0.00021 0.00020 -0.00001 1.14972 D2851 -1.15112 0.00000 -0.00003 -0.00030 -0.00033 -1.15145 D2852 1.70516 0.00000 0.00016 -0.00031 -0.00015 1.70501 D2853 1.05565 -0.00001 0.00023 -0.00032 -0.00009 1.05556 D2854 -0.18439 0.00003 -0.00042 0.00037 -0.00006 -0.18445 D2855 0.00082 0.00000 0.00012 -0.00014 -0.00002 0.00080 D2856 -2.20197 0.00000 -0.00040 -0.00050 -0.00091 -2.20288 D2857 0.65431 0.00000 -0.00021 -0.00051 -0.00072 0.65359 D2858 0.00480 -0.00001 -0.00014 -0.00053 -0.00067 0.00413 D2859 -1.23525 0.00003 -0.00079 0.00016 -0.00064 -1.23588 D2860 -1.05003 0.00000 -0.00025 -0.00034 -0.00059 -1.05063 D2861 -2.85300 -0.00002 -0.00046 -0.00035 -0.00081 -2.85381 D2862 0.00328 -0.00001 -0.00026 -0.00036 -0.00062 0.00266 D2863 -0.64623 -0.00002 -0.00020 -0.00037 -0.00057 -0.64680 D2864 -1.88628 0.00002 -0.00085 0.00032 -0.00054 -1.88681 D2865 -1.70106 -0.00001 -0.00031 -0.00018 -0.00049 -1.70155 D2866 -0.97062 -0.00003 -0.00041 -0.00066 -0.00107 -0.97169 D2867 1.88566 -0.00002 -0.00022 -0.00067 -0.00089 1.88477 D2868 1.23615 -0.00004 -0.00015 -0.00069 -0.00083 1.23532 D2869 -0.00390 0.00000 -0.00080 0.00000 -0.00080 -0.00470 D2870 0.18132 -0.00002 -0.00026 -0.00050 -0.00076 0.18056 D2871 1.78489 -0.00002 0.00034 0.00009 0.00044 1.78533 D2872 0.18638 0.00001 0.00096 0.00046 0.00141 0.18779 D2873 -0.48162 0.00003 0.00134 0.00064 0.00198 -0.47964 D2874 1.47040 0.00000 0.00041 0.00041 0.00082 1.47122 D2875 0.80240 0.00002 0.00079 0.00060 0.00139 0.80380 D2876 -0.16128 0.00000 -0.00027 0.00003 -0.00024 -0.16152 D2877 -0.82928 0.00002 0.00011 0.00022 0.00033 -0.82895 D2878 -0.46649 0.00001 0.00087 0.00011 0.00098 -0.46551 D2879 -1.13449 0.00003 0.00126 0.00029 0.00155 -1.13294 D2880 -0.90044 0.00001 0.00031 0.00038 0.00069 -0.89975 D2881 -1.56844 0.00003 0.00069 0.00057 0.00126 -1.56718 D2882 1.78638 0.00002 0.00016 0.00032 0.00048 1.78686 D2883 1.11838 0.00004 0.00055 0.00051 0.00105 1.11943 D2884 -1.50125 0.00001 -0.00031 -0.00002 -0.00034 -1.50159 D2885 0.00036 -0.00001 -0.00003 -0.00005 -0.00008 0.00028 D2886 0.78512 -0.00001 0.00010 -0.00019 -0.00010 0.78502 D2887 1.62852 0.00000 0.00024 -0.00006 0.00017 1.62869 D2888 0.78650 0.00000 -0.00012 0.00008 -0.00004 0.78646 D2889 2.38457 -0.00001 -0.00037 -0.00012 -0.00049 2.38408 D2890 -0.78597 -0.00001 0.00008 -0.00026 -0.00019 -0.78615 D2891 -0.00122 -0.00002 0.00021 -0.00041 -0.00020 -0.00142 D2892 0.84219 -0.00001 0.00035 -0.00028 0.00007 0.84226 D2893 0.00017 -0.00001 -0.00001 -0.00013 -0.00014 0.00003 D2894 1.59824 -0.00002 -0.00026 -0.00033 -0.00059 1.59765 D2895 -1.62588 -0.00001 -0.00039 -0.00017 -0.00056 -1.62645 D2896 -0.84113 -0.00001 -0.00026 -0.00031 -0.00058 -0.84171 D2897 0.00228 0.00000 -0.00012 -0.00018 -0.00031 0.00197 D2898 -0.83974 0.00000 -0.00048 -0.00004 -0.00052 -0.84026 D2899 0.75832 -0.00002 -0.00073 -0.00024 -0.00097 0.75736 D2900 -0.78349 -0.00001 0.00017 0.00004 0.00022 -0.78327 D2901 0.00127 -0.00001 0.00030 -0.00010 0.00021 0.00147 D2902 0.84467 0.00000 0.00044 0.00003 0.00047 0.84515 D2903 0.00265 0.00000 0.00009 0.00018 0.00026 0.00292 D2904 1.60072 -0.00002 -0.00016 -0.00002 -0.00018 1.60054 D2905 -2.38169 -0.00001 -0.00031 -0.00015 -0.00045 -2.38214 D2906 -1.59694 -0.00001 -0.00017 -0.00029 -0.00047 -1.59741 D2907 -0.75353 0.00000 -0.00004 -0.00016 -0.00020 -0.75373 D2908 -1.59555 0.00000 -0.00039 -0.00002 -0.00041 -1.59596 D2909 0.00252 -0.00002 -0.00064 -0.00021 -0.00086 0.00166 D2910 -0.18782 0.00000 0.00037 -0.00018 0.00019 -0.18762 D2911 -1.46950 0.00000 0.00019 -0.00016 0.00003 -1.46947 D2912 0.90358 0.00001 0.00034 -0.00020 0.00014 0.90372 D2913 0.46738 0.00000 -0.00001 -0.00009 -0.00011 0.46727 D2914 0.16279 0.00000 0.00100 0.00007 0.00107 0.16386 D2915 -1.78715 0.00001 0.00053 0.00002 0.00055 -1.78660 D2916 0.47672 0.00000 0.00025 -0.00027 -0.00002 0.47670 D2917 -0.80497 0.00001 0.00007 -0.00026 -0.00019 -0.80515 D2918 1.56811 0.00001 0.00022 -0.00029 -0.00008 1.56804 D2919 1.13192 0.00000 -0.00014 -0.00019 -0.00032 1.13159 D2920 0.82733 0.00001 0.00088 -0.00002 0.00086 0.82818 D2921 -1.12262 0.00001 0.00041 -0.00007 0.00033 -1.12228 D2922 1.57002 0.00003 0.00108 0.00014 0.00123 1.57125 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012531 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-6.714869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.152494 -1.961500 -3.707540 2 34 0 1.423201 -1.904042 -4.389431 3 48 0 1.464372 -4.305887 -2.937776 4 48 0 1.246169 0.196494 -2.624605 5 34 0 4.294939 -4.582649 -3.124822 6 34 0 5.457082 0.205094 -2.761637 7 48 0 4.144788 -4.177118 -0.470223 8 48 0 4.923267 -0.007535 0.009935 9 34 0 1.411480 -4.793399 -0.169819 10 34 0 2.089327 -0.003897 0.014621 11 48 0 1.231388 -2.390316 1.150473 12 34 0 5.443852 -2.512832 1.214831 13 48 0 4.134090 -2.233531 3.556514 14 34 0 5.452155 2.286361 1.573874 15 34 0 1.401632 -2.857954 3.853860 16 48 0 1.235751 2.190118 1.494437 17 48 0 1.447703 -0.394144 5.202809 18 34 0 1.409510 2.242516 4.236211 19 34 0 4.279358 -0.422468 5.539319 20 48 0 4.138133 1.663896 3.847701 21 48 0 4.153096 4.190975 0.164951 22 34 0 1.421632 4.762766 0.552916 23 48 0 1.474552 4.693347 -2.255467 24 34 0 4.305182 4.998757 -2.393975 25 48 0 4.157321 2.492154 -3.362341 26 34 0 1.429312 2.537366 -4.052028 27 48 0 -1.540099 -2.165446 -4.121399 28 34 0 -4.355062 -2.009677 -4.489190 29 48 0 -4.237371 -3.979625 -2.728937 30 48 0 -4.549000 0.224074 -2.868702 31 34 0 -1.350346 -4.781730 -3.267717 32 34 0 -1.543441 0.196565 -2.602796 33 48 0 -1.550669 -4.627556 -0.528269 34 48 0 -2.229873 0.000886 -0.000319 35 34 0 -4.364610 -4.910116 -0.257079 36 34 0 -5.031724 0.005727 -0.008691 37 48 0 -4.556221 -2.592434 1.239355 38 34 0 -1.555225 -2.355613 1.125400 39 48 0 -1.551848 -2.485813 3.934885 40 34 0 -1.551788 2.162793 1.468414 41 34 0 -4.370273 -2.871063 3.980932 42 48 0 -4.550214 2.386358 1.615383 43 48 0 -4.242259 -0.359686 4.801425 44 34 0 -4.369903 2.246660 4.366923 45 34 0 -1.364343 -0.433002 5.767503 46 48 0 -1.551178 1.871215 4.262609 47 48 0 -1.537735 4.655989 0.172273 48 34 0 -4.353367 4.900004 0.482287 49 48 0 -4.225543 4.353343 -2.101072 50 34 0 -1.333839 5.220189 -2.518215 51 48 0 -1.529619 2.762361 -3.747758 52 34 0 -4.347438 2.672773 -4.139350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055652 0.0049766 0.0049738 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.1652059769 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31724 LenP2D= 65892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94754781 A.U. after 11 cycles Convg = 0.5891D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31724 LenP2D= 65892. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000088466 0.000185097 -0.000070820 2 34 -0.000055186 0.000033772 0.000088237 3 48 0.000111576 0.000244740 -0.000141934 4 48 0.000114241 -0.000033935 0.000127237 5 34 0.000206110 0.000012338 -0.000050167 6 34 0.000177802 0.000038052 0.000151148 7 48 -0.000090584 0.000179498 0.000095697 8 48 -0.000046194 -0.000182379 -0.000083545 9 34 -0.000201210 -0.000169255 -0.000217110 10 34 -0.000182618 -0.000097936 0.000110337 11 48 0.000000121 0.000013801 -0.000111069 12 34 0.000029134 -0.000208368 0.000079632 13 48 0.000176401 0.000120440 0.000061676 14 34 -0.000260265 0.000169418 0.000229349 15 34 -0.000012640 -0.000056882 -0.000169347 16 48 0.000251363 -0.000141333 -0.000045226 17 48 -0.000064607 -0.000167640 -0.000402252 18 34 -0.000004324 0.000082936 -0.000047927 19 34 -0.000035849 -0.000161374 0.000053657 20 48 -0.000052109 0.000158006 -0.000071944 21 48 0.000304647 0.000096758 -0.000054366 22 34 -0.000030573 -0.000129816 -0.000156833 23 48 -0.000024473 0.000131008 -0.000218356 24 34 0.000052401 -0.000253709 0.000029243 25 48 -0.000088879 0.000047357 -0.000114857 26 34 -0.000019835 -0.000049678 -0.000138948 27 48 0.000133935 -0.000019620 -0.000004474 28 34 -0.000054167 0.000073530 0.000004047 29 48 -0.000062275 -0.000053203 -0.000074633 30 48 -0.000188699 -0.000410062 -0.000154419 31 34 -0.000303107 -0.000342945 0.000031254 32 34 -0.000132868 0.000166784 0.000005988 33 48 0.000130620 0.000330320 -0.000205446 34 48 -0.000138542 0.000044006 0.000406224 35 34 -0.000016010 0.000211150 0.000209242 36 34 0.000131129 0.000273035 -0.000054823 37 48 0.000016338 -0.000176852 -0.000034915 38 34 -0.000010390 0.000156900 0.000223398 39 48 -0.000123105 -0.000078698 0.000086119 40 34 0.000162752 -0.000283102 0.000115883 41 34 0.000044916 0.000014096 -0.000076445 42 48 -0.000090581 -0.000157073 0.000096330 43 48 -0.000007260 -0.000018605 -0.000036014 44 34 0.000033133 0.000103186 -0.000159516 45 34 -0.000064783 0.000119741 0.000280665 46 48 0.000148497 -0.000008235 0.000039035 47 48 -0.000049221 0.000044422 -0.000007889 48 34 -0.000003518 0.000124138 0.000001380 49 48 -0.000014172 -0.000214531 -0.000089294 50 34 -0.000010901 0.000245212 0.000347452 51 48 0.000077565 -0.000134121 0.000228809 52 34 0.000224730 0.000129611 -0.000109475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410062 RMS 0.000148829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142445 RMS 0.000013880 Search for a local minimum. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 DE= -2.82D-05 DEPred=-6.71D-06 R= 4.20D+00 SS= 1.41D+00 RLast= 9.91D-02 DXNew= 2.5227D+00 2.9733D-01 Trust test= 4.20D+00 RLast= 9.91D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00084 0.00197 0.00370 0.00514 0.00743 Eigenvalues --- 0.00799 0.00895 0.00998 0.01175 0.01228 Eigenvalues --- 0.01292 0.01375 0.01447 0.01502 0.01598 Eigenvalues --- 0.01632 0.01701 0.01740 0.01803 0.01878 Eigenvalues --- 0.01966 0.02013 0.02046 0.02160 0.02234 Eigenvalues --- 0.02241 0.02267 0.02294 0.02372 0.02452 Eigenvalues --- 0.02529 0.02574 0.02623 0.02674 0.02714 Eigenvalues --- 0.02750 0.02868 0.02915 0.03004 0.03079 Eigenvalues --- 0.03136 0.03274 0.03369 0.03446 0.03480 Eigenvalues --- 0.03527 0.03540 0.03626 0.03701 0.03739 Eigenvalues --- 0.03789 0.03848 0.03895 0.04003 0.04235 Eigenvalues --- 0.04315 0.04459 0.04525 0.04645 0.04695 Eigenvalues --- 0.04784 0.04864 0.05019 0.05066 0.05096 Eigenvalues --- 0.05280 0.05477 0.05601 0.05814 0.05844 Eigenvalues --- 0.06049 0.06186 0.06312 0.06511 0.06564 Eigenvalues --- 0.06960 0.07510 0.07593 0.08416 0.09272 Eigenvalues --- 0.09895 0.10899 0.11993 0.12076 0.12602 Eigenvalues --- 0.13085 0.13785 0.13940 0.14382 0.14425 Eigenvalues --- 0.14646 0.14856 0.15456 0.15840 0.15895 Eigenvalues --- 0.16373 0.16507 0.16594 0.17001 0.17346 Eigenvalues --- 0.17800 0.17960 0.18281 0.18763 0.18977 Eigenvalues --- 0.19204 0.19489 0.19844 0.20340 0.20353 Eigenvalues --- 0.20848 0.21063 0.21349 0.21728 0.21798 Eigenvalues --- 0.21951 0.22207 0.22634 0.22822 0.23090 Eigenvalues --- 0.23874 0.24092 0.24378 0.24420 0.24580 Eigenvalues --- 0.24875 0.25260 0.25619 0.25983 0.26331 Eigenvalues --- 0.26594 0.26660 0.26938 0.27221 0.27742 Eigenvalues --- 0.28339 0.28672 0.28939 0.29031 0.29321 Eigenvalues --- 0.29458 0.29700 0.29861 0.30656 0.30971 Eigenvalues --- 0.31426 0.31901 0.33797 0.34486 0.48197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.56964323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71954 -0.90020 0.19059 -0.07449 0.06456 Iteration 1 RMS(Cart)= 0.00037381 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31726 0.00004 -0.00153 0.00117 -0.00036 5.31690 R2 6.89548 -0.00002 0.00263 -0.00071 0.00192 6.89739 R3 7.14017 0.00001 0.00177 0.00053 0.00230 7.14247 R4 5.08132 0.00011 -0.00107 0.00021 -0.00086 5.08045 R5 5.10255 -0.00008 -0.00105 -0.00129 -0.00234 5.10020 R6 7.41323 -0.00002 0.00169 0.00019 0.00188 7.41511 R7 8.06886 -0.00006 -0.00123 -0.00041 -0.00164 8.06722 R8 8.44144 -0.00002 -0.00058 0.00139 0.00081 8.44225 R9 5.30399 0.00001 -0.00003 0.00019 0.00016 5.30415 R10 5.19527 -0.00003 0.00166 0.00024 0.00190 5.19717 R11 5.64435 -0.00002 0.00442 -0.00242 0.00200 5.64635 R12 8.53879 -0.00002 0.00092 0.00078 0.00169 8.54048 R13 6.88909 -0.00001 0.00026 -0.00133 -0.00108 6.88802 R14 5.31213 -0.00010 -0.00145 -0.00161 -0.00306 5.30907 R15 8.54304 -0.00003 -0.00236 -0.00178 -0.00414 8.53890 R16 7.32115 0.00003 0.00123 0.00061 0.00184 7.32299 R17 5.43043 0.00003 -0.00045 0.00231 0.00185 5.43229 R18 7.31880 0.00002 -0.00049 -0.00039 -0.00087 7.31792 R19 8.55682 -0.00002 0.00243 0.00089 0.00332 8.56015 R20 5.24942 -0.00007 -0.00112 -0.00092 -0.00204 5.24738 R21 8.64806 -0.00001 -0.00305 -0.00001 -0.00306 8.64500 R22 8.64767 -0.00002 -0.00200 -0.00035 -0.00234 8.64533 R23 8.53732 0.00000 0.00128 -0.00127 0.00001 8.53733 R24 7.14334 0.00002 -0.00021 0.00006 -0.00016 7.14319 R25 5.19271 0.00002 0.00116 0.00005 0.00121 5.19392 R26 7.45962 -0.00001 -0.00052 -0.00047 -0.00099 7.45863 R27 5.27176 0.00002 -0.00010 0.00084 0.00074 5.27250 R28 8.23886 0.00002 0.00380 0.00081 0.00460 8.24346 R29 7.45188 0.00002 -0.00056 0.00154 0.00098 7.45286 R30 5.08259 -0.00005 0.00124 0.00048 0.00172 5.08431 R31 5.34889 -0.00010 0.00037 -0.00038 0.00000 5.34888 R32 5.09906 0.00001 -0.00028 -0.00018 -0.00046 5.09861 R33 8.06672 -0.00003 0.00171 0.00042 0.00212 8.06884 R34 5.32521 -0.00007 -0.00122 0.00053 -0.00069 5.32453 R35 7.14787 -0.00001 -0.00150 -0.00189 -0.00339 7.14448 R36 5.10465 -0.00012 0.00090 -0.00077 0.00014 5.10478 R37 8.44948 -0.00004 -0.00371 -0.00063 -0.00434 8.44514 R38 5.35538 0.00001 0.00102 0.00121 0.00223 5.35761 R39 8.57870 -0.00004 0.00206 0.00051 0.00257 8.58127 R40 5.34472 0.00000 0.00059 -0.00035 0.00024 5.34496 R41 8.05212 0.00001 0.00231 0.00079 0.00309 8.05521 R42 5.34080 0.00009 0.00096 -0.00073 0.00022 5.34103 R43 8.58343 -0.00002 0.00175 0.00006 0.00182 8.58525 R44 8.04823 0.00002 0.00265 0.00067 0.00331 8.05154 R45 8.07173 -0.00004 0.00158 0.00015 0.00173 8.07347 R46 8.06348 -0.00001 0.00007 0.00037 0.00044 8.06391 R47 5.19259 0.00000 0.00095 0.00012 0.00107 5.19366 R48 5.25100 0.00002 -0.00046 0.00003 -0.00043 5.25056 R49 5.25471 -0.00003 -0.00065 0.00004 -0.00061 5.25410 R50 7.13088 -0.00001 0.00095 0.00131 0.00226 7.13314 R51 5.19450 -0.00003 -0.00157 -0.00112 -0.00269 5.19181 R52 8.68014 -0.00004 -0.00360 -0.00030 -0.00390 8.67624 R53 8.54627 -0.00002 0.00013 -0.00286 -0.00272 8.54354 R54 7.45503 -0.00003 -0.00053 -0.00119 -0.00173 7.45330 R55 8.24200 0.00004 0.00260 0.00214 0.00474 8.24674 R56 5.26656 0.00009 -0.00077 0.00112 0.00036 5.26691 R57 7.44189 0.00002 -0.00002 0.00188 0.00186 7.44375 R58 5.09770 0.00003 -0.00049 0.00019 -0.00030 5.09740 R59 5.32643 -0.00006 -0.00065 -0.00029 -0.00094 5.32549 R60 6.89434 -0.00003 -0.00016 -0.00182 -0.00198 6.89236 R61 5.08212 -0.00007 0.00125 -0.00060 0.00065 5.08278 R62 7.38560 0.00003 0.00519 -0.00059 0.00461 7.39021 R63 5.10030 -0.00004 -0.00052 -0.00026 -0.00078 5.09952 R64 5.10582 -0.00014 -0.00048 -0.00076 -0.00124 5.10458 R65 5.30880 0.00000 0.00114 -0.00070 0.00044 5.30924 R66 8.55095 -0.00002 -0.00138 -0.00344 -0.00481 8.54614 R67 5.19254 0.00004 0.00067 -0.00053 0.00014 5.19268 R68 7.13070 0.00001 0.00118 0.00159 0.00279 7.13349 R69 7.14153 -0.00002 -0.00211 -0.00059 -0.00270 7.13883 R70 5.18885 0.00001 0.00035 -0.00013 0.00022 5.18907 R71 8.53206 0.00000 -0.00070 -0.00225 -0.00296 8.52910 R72 8.24527 0.00001 0.00260 0.00194 0.00453 8.24980 R73 5.26817 0.00007 -0.00060 0.00094 0.00034 5.26851 R74 7.44740 0.00002 -0.00155 0.00167 0.00012 7.44752 R75 7.44486 0.00004 -0.00156 0.00103 -0.00053 7.44433 R76 5.30732 -0.00001 0.00040 -0.00108 -0.00068 5.30664 R77 6.89433 -0.00003 0.00052 -0.00137 -0.00084 6.89349 R78 7.31400 0.00004 -0.00093 0.00054 -0.00039 7.31361 R79 5.42058 0.00012 0.00028 0.00172 0.00201 5.42259 R80 7.32110 0.00004 -0.00148 0.00073 -0.00075 7.32035 R81 5.32190 -0.00001 -0.00056 0.00019 -0.00036 5.32153 R82 5.08278 -0.00003 0.00048 -0.00059 -0.00011 5.08267 R83 8.44033 -0.00004 -0.00391 0.00087 -0.00303 8.43729 R84 5.32432 -0.00003 -0.00119 -0.00028 -0.00147 5.32285 R85 6.88789 0.00001 -0.00167 -0.00165 -0.00331 6.88458 R86 5.07902 0.00010 0.00174 0.00054 0.00229 5.08131 R87 7.39842 0.00001 0.00485 -0.00007 0.00478 7.40320 R88 5.30964 -0.00005 -0.00130 -0.00212 -0.00342 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-0.00041 -3.09682 D1912 -0.47500 0.00001 0.00011 0.00031 0.00042 -0.47458 D1913 0.02938 -0.00001 0.00025 0.00049 0.00074 0.03012 D1914 -0.68337 0.00001 0.00001 0.00043 0.00043 -0.68294 D1915 0.50214 0.00001 0.00078 0.00042 0.00120 0.50334 D1916 -2.09742 0.00000 0.00033 0.00013 0.00046 -2.09696 D1917 -1.83863 0.00001 0.00059 0.00023 0.00082 -1.83781 D1918 0.46084 0.00001 -0.00041 0.00042 0.00001 0.46085 D1919 0.96522 -0.00001 -0.00027 0.00060 0.00033 0.96555 D1920 0.25247 0.00001 -0.00052 0.00054 0.00002 0.25249 D1921 1.43798 0.00001 0.00025 0.00054 0.00079 1.43877 D1922 -1.16158 0.00000 -0.00019 0.00024 0.00005 -1.16153 D1923 -0.90279 0.00001 0.00007 0.00035 0.00041 -0.90238 D1924 -0.95344 0.00000 0.00034 -0.00009 0.00025 -0.95319 D1925 0.23974 -0.00001 0.00048 -0.00121 -0.00074 0.23901 D1926 -0.47934 0.00000 0.00057 -0.00024 0.00033 -0.47900 D1927 0.02501 0.00000 0.00062 -0.00010 0.00052 0.02553 D1928 1.38849 0.00000 0.00043 -0.00007 0.00036 1.38885 D1929 1.64822 -0.00002 -0.00016 -0.00074 -0.00089 1.64732 D1930 -0.50152 -0.00001 -0.00070 -0.00015 -0.00084 -0.50236 D1931 0.69167 -0.00001 -0.00056 -0.00127 -0.00183 0.68983 D1932 -0.02741 0.00000 -0.00047 -0.00030 -0.00076 -0.02818 D1933 0.47693 0.00000 -0.00042 -0.00016 -0.00058 0.47636 D1934 1.84041 0.00000 -0.00061 -0.00013 -0.00074 1.83968 D1935 2.10014 -0.00002 -0.00119 -0.00079 -0.00199 2.09815 D1936 -1.44012 0.00000 0.00002 -0.00050 -0.00049 -1.44060 D1937 -0.24693 0.00000 0.00016 -0.00163 -0.00147 -0.24841 D1938 -0.96601 0.00000 0.00025 -0.00065 -0.00040 -0.96642 D1939 -0.46167 0.00001 0.00030 -0.00052 -0.00022 -0.46188 D1940 0.90181 0.00001 0.00011 -0.00049 -0.00038 0.90144 D1941 1.16154 -0.00001 -0.00048 -0.00115 -0.00163 1.15991 D1942 0.57351 -0.00001 0.00029 0.00026 0.00055 0.57406 D1943 1.76670 -0.00001 0.00043 -0.00087 -0.00044 1.76626 D1944 1.04762 0.00000 0.00052 0.00011 0.00063 1.04825 D1945 1.55196 0.00000 0.00057 0.00025 0.00082 1.55278 D1946 2.91544 0.00000 0.00038 0.00028 0.00066 2.91610 D1947 -3.10801 -0.00002 -0.00021 -0.00039 -0.00059 -3.10861 D1948 0.75250 0.00000 0.00038 0.00010 0.00048 0.75298 D1949 1.94568 0.00000 0.00052 -0.00103 -0.00051 1.94518 D1950 1.22660 0.00001 0.00061 -0.00005 0.00056 1.22717 D1951 1.73095 0.00001 0.00066 0.00009 0.00075 1.73170 D1952 3.09443 0.00001 0.00047 0.00012 0.00059 3.09502 D1953 -2.92903 -0.00001 -0.00011 -0.00055 -0.00066 -2.92969 D1954 0.74074 0.00001 0.00131 0.00037 0.00167 0.74241 D1955 1.40639 -0.00001 0.00074 0.00018 0.00092 1.40730 D1956 0.80391 0.00001 0.00076 0.00023 0.00099 0.80490 D1957 1.46956 -0.00001 0.00019 0.00005 0.00023 1.46979 D1958 -0.47646 0.00002 0.00103 0.00036 0.00139 -0.47507 D1959 0.18919 0.00000 0.00046 0.00017 0.00063 0.18982 D1960 -1.13088 0.00002 0.00103 0.00011 0.00113 -1.12975 D1961 -0.46524 0.00000 0.00046 -0.00008 0.00038 -0.46486 D1962 -0.82856 0.00002 0.00026 0.00013 0.00039 -0.82817 D1963 -0.16291 0.00000 -0.00031 -0.00006 -0.00037 -0.16328 D1964 -1.56709 0.00002 0.00086 0.00042 0.00128 -1.56581 D1965 -0.90145 0.00000 0.00029 0.00023 0.00052 -0.90092 D1966 -1.54761 0.00000 0.00025 0.00020 0.00045 -1.54717 D1967 -1.83250 0.00000 0.00036 0.00014 0.00051 -1.83199 D1968 -0.95670 0.00000 0.00037 0.00016 0.00053 -0.95617 D1969 0.19595 0.00000 0.00009 -0.00008 0.00001 0.19596 D1970 0.87333 -0.00001 -0.00050 0.00002 -0.00048 0.87286 D1971 -0.26097 0.00000 0.00071 0.00026 0.00098 -0.25999 D1972 -0.54586 0.00000 0.00083 0.00020 0.00103 -0.54482 D1973 0.32994 -0.00001 0.00083 0.00022 0.00105 0.33100 D1974 1.48259 -0.00001 0.00056 -0.00002 0.00054 1.48313 D1975 2.15998 -0.00002 -0.00003 0.00008 0.00005 2.16003 D1976 -1.31689 0.00001 0.00009 0.00000 0.00009 -1.31680 D1977 -1.60178 0.00000 0.00021 -0.00006 0.00015 -1.60163 D1978 -0.72598 0.00000 0.00021 -0.00004 0.00017 -0.72581 D1979 0.42667 0.00000 -0.00006 -0.00028 -0.00035 0.42632 D1980 1.10405 -0.00001 -0.00065 -0.00018 -0.00083 1.10322 D1981 0.78008 0.00002 0.00105 0.00058 0.00163 0.78171 D1982 0.49520 0.00002 0.00117 0.00052 0.00169 0.49689 D1983 1.37100 0.00001 0.00117 0.00054 0.00171 1.37271 D1984 2.52364 0.00001 0.00090 0.00030 0.00119 2.52484 D1985 -3.08215 0.00000 0.00031 0.00040 0.00071 -3.08145 D1986 0.28534 0.00000 0.00017 -0.00009 0.00008 0.28543 D1987 0.00046 0.00000 0.00028 -0.00014 0.00014 0.00060 D1988 0.87626 -0.00001 0.00029 -0.00013 0.00016 0.87642 D1989 2.02890 -0.00001 0.00001 -0.00037 -0.00036 2.02855 D1990 2.70629 -0.00002 -0.00058 -0.00026 -0.00084 2.70545 D1991 -2.71826 0.00003 0.00163 0.00069 0.00232 -2.71594 D1992 -1.50266 0.00002 0.00065 0.00093 0.00157 -1.50109 D1993 -3.05583 0.00001 0.00056 -0.00013 0.00043 -3.05541 D1994 1.86741 0.00000 0.00164 -0.00014 0.00151 1.86891 D1995 -1.55758 0.00000 0.00040 0.00006 0.00045 -1.55712 D1996 0.76593 -0.00001 0.00026 -0.00027 0.00000 0.76592 D1997 -3.13488 -0.00001 0.00018 0.00028 0.00046 -3.13442 D1998 2.39200 0.00000 0.00034 0.00024 0.00058 2.39258 D1999 1.55070 0.00001 0.00019 0.00011 0.00030 1.55100 D2000 1.54803 0.00000 0.00006 0.00017 0.00023 1.54826 D2001 0.00066 0.00000 -0.00008 -0.00038 -0.00046 0.00020 D2002 2.38304 -0.00001 -0.00016 0.00016 0.00000 2.38304 D2003 1.62673 0.00001 -0.00001 0.00012 0.00012 1.62685 D2004 0.78544 0.00002 -0.00015 -0.00001 -0.00016 0.78527 D2005 0.78276 0.00000 -0.00028 0.00006 -0.00022 0.78253 D2006 -2.38221 0.00000 -0.00034 -0.00016 -0.00049 -2.38270 D2007 0.00017 0.00000 -0.00042 0.00039 -0.00003 0.00014 D2008 -0.75614 0.00001 -0.00026 0.00035 0.00009 -0.75605 D2009 -1.59743 0.00002 -0.00041 0.00022 -0.00019 -1.59763 D2010 -1.60011 0.00001 -0.00054 0.00029 -0.00026 -1.60036 D2011 -1.62664 -0.00001 -0.00042 -0.00033 -0.00075 -1.62739 D2012 0.75574 -0.00001 -0.00051 0.00022 -0.00029 0.75545 D2013 -0.00057 0.00000 -0.00035 0.00018 -0.00017 -0.00074 D2014 -0.84186 0.00002 -0.00050 0.00004 -0.00045 -0.84231 D2015 -0.84454 0.00000 -0.00063 0.00011 -0.00052 -0.84505 D2016 -0.78449 -0.00001 -0.00012 -0.00060 -0.00073 -0.78522 D2017 1.59789 -0.00002 -0.00021 -0.00005 -0.00027 1.59763 D2018 0.84159 0.00000 -0.00005 -0.00009 -0.00015 0.84144 D2019 0.00029 0.00001 -0.00020 -0.00023 -0.00043 -0.00014 D2020 -0.00238 0.00000 -0.00033 -0.00016 -0.00049 -0.00288 D2021 -0.78218 -0.00001 -0.00012 -0.00058 -0.00070 -0.78288 D2022 1.60020 -0.00002 -0.00021 -0.00003 -0.00024 1.59996 D2023 0.84389 0.00000 -0.00005 -0.00007 -0.00012 0.84377 D2024 0.00260 0.00001 -0.00020 -0.00020 -0.00040 0.00220 D2025 -0.00008 0.00000 -0.00033 -0.00014 -0.00046 -0.00054 D2026 -0.78258 0.00000 0.00093 0.00023 0.00117 -0.78141 D2027 0.19662 -0.00001 -0.00008 -0.00018 -0.00026 0.19636 D2028 3.01706 0.00001 0.00056 0.00025 0.00081 3.01787 D2029 -2.37123 0.00000 0.00118 0.00039 0.00157 -2.36966 D2030 -1.44730 -0.00001 0.00151 0.00036 0.00187 -1.44543 D2031 -1.44657 0.00001 0.00155 0.00030 0.00185 -1.44472 D2032 0.76242 -0.00001 -0.00194 -0.00094 -0.00289 0.75953 D2033 2.40455 -0.00001 -0.00060 0.00001 -0.00059 2.40396 D2034 1.20087 0.00000 -0.00083 -0.00012 -0.00094 1.19993 D2035 0.02624 0.00000 0.00074 0.00024 0.00099 0.02722 D2036 1.00544 -0.00001 -0.00027 -0.00017 -0.00044 1.00500 D2037 -2.45731 0.00000 0.00037 0.00026 0.00063 -2.45668 D2038 -1.56241 0.00000 0.00098 0.00040 0.00139 -1.56103 D2039 -0.63848 -0.00001 0.00131 0.00038 0.00169 -0.63679 D2040 -0.63775 0.00000 0.00136 0.00031 0.00167 -0.63608 D2041 1.57124 -0.00001 -0.00214 -0.00093 -0.00307 1.56817 D2042 -3.06982 -0.00001 -0.00079 0.00002 -0.00077 -3.07059 D2043 2.00969 -0.00001 -0.00102 -0.00010 -0.00112 2.00857 D2044 2.58968 0.00001 0.00019 0.00012 0.00031 2.58998 D2045 -2.71431 0.00000 -0.00083 -0.00030 -0.00112 -2.71543 D2046 0.10613 0.00001 -0.00018 0.00013 -0.00005 0.10608 D2047 1.00103 0.00001 0.00043 0.00028 0.00071 1.00173 D2048 1.92496 0.00000 0.00076 0.00025 0.00101 1.92597 D2049 1.92569 0.00001 0.00081 0.00018 0.00099 1.92668 D2050 -2.14850 0.00000 -0.00269 -0.00106 -0.00375 -2.15225 D2051 -0.50638 0.00000 -0.00135 -0.00011 -0.00145 -0.50783 D2052 -1.71006 0.00000 -0.00157 -0.00023 -0.00180 -1.71186 D2053 1.76855 0.00001 0.00019 -0.00009 0.00010 1.76865 D2054 2.74775 0.00000 -0.00083 -0.00051 -0.00133 2.74642 D2055 -0.71500 0.00001 -0.00018 -0.00007 -0.00026 -0.71526 D2056 0.17990 0.00000 0.00043 0.00007 0.00050 0.18040 D2057 1.10383 0.00000 0.00076 0.00004 0.00080 1.10463 D2058 1.10456 0.00001 0.00081 -0.00003 0.00078 1.10534 D2059 -2.96963 -0.00001 -0.00269 -0.00127 -0.00396 -2.97359 D2060 -1.32751 0.00000 -0.00135 -0.00032 -0.00166 -1.32917 D2061 -2.53119 0.00000 -0.00157 -0.00044 -0.00201 -2.53320 D2062 0.86559 0.00000 0.00055 0.00060 0.00115 0.86674 D2063 1.84479 -0.00001 -0.00047 0.00019 -0.00028 1.84451 D2064 -1.61796 0.00001 0.00017 0.00062 0.00080 -1.61717 D2065 -0.72306 0.00000 0.00079 0.00076 0.00155 -0.72151 D2066 0.20087 -0.00001 0.00112 0.00074 0.00186 0.20272 D2067 0.20160 0.00001 0.00116 0.00067 0.00184 0.20343 D2068 2.41059 -0.00001 -0.00233 -0.00057 -0.00290 2.40768 D2069 -2.23047 -0.00001 -0.00099 0.00038 -0.00061 -2.23108 D2070 2.84903 0.00000 -0.00122 0.00026 -0.00096 2.84808 D2071 -0.80300 0.00001 0.00042 0.00068 0.00110 -0.80190 D2072 -2.56486 0.00000 0.00025 0.00004 0.00029 -2.56458 D2073 2.91982 0.00000 0.00024 0.00005 0.00029 2.92011 D2074 -1.62046 -0.00001 0.00017 0.00055 0.00072 -1.61974 D2075 -0.00236 0.00001 0.00016 0.00067 0.00084 -0.00152 D2076 -1.76422 0.00000 0.00000 0.00003 0.00002 -1.76420 D2077 -2.56272 0.00000 -0.00001 0.00004 0.00003 -2.56269 D2078 -0.81982 -0.00001 -0.00008 0.00054 0.00046 -0.81936 D2079 2.56289 0.00001 -0.00036 0.00055 0.00019 2.56308 D2080 0.80103 0.00001 -0.00053 -0.00010 -0.00062 0.80041 D2081 0.00253 0.00001 -0.00053 -0.00008 -0.00062 0.00191 D2082 1.74543 0.00000 -0.00061 0.00042 -0.00019 1.74525 D2083 1.76392 0.00001 -0.00025 0.00039 0.00014 1.76406 D2084 0.00205 0.00000 -0.00041 -0.00026 -0.00067 0.00138 D2085 -0.79645 0.00000 -0.00042 -0.00024 -0.00066 -0.79711 D2086 0.94646 -0.00001 -0.00049 0.00026 -0.00024 0.94622 D2087 0.81668 0.00000 -0.00026 0.00097 0.00071 0.81739 D2088 -0.94519 0.00000 -0.00043 0.00033 -0.00010 -0.94529 D2089 -1.74369 0.00000 -0.00044 0.00034 -0.00009 -1.74378 D2090 -0.00078 -0.00001 -0.00051 0.00084 0.00033 -0.00045 D2091 -0.51724 0.00001 -0.00013 0.00019 0.00006 -0.51718 D2092 -1.67076 0.00001 0.00011 0.00024 0.00035 -1.67041 D2093 -2.72488 0.00000 -0.00023 0.00030 0.00007 -2.72482 D2094 -1.48635 -0.00001 -0.00029 0.00017 -0.00012 -1.48646 D2095 2.90967 0.00001 0.00013 0.00021 0.00034 2.91001 D2096 -0.00110 0.00001 -0.00004 0.00047 0.00043 -0.00067 D2097 -1.15462 0.00001 0.00020 0.00053 0.00072 -1.15390 D2098 -2.20874 0.00000 -0.00014 0.00058 0.00044 -2.20831 D2099 -0.97021 -0.00001 -0.00020 0.00046 0.00025 -0.96996 D2100 -2.85738 0.00001 0.00022 0.00049 0.00071 -2.85667 D2101 2.85458 0.00001 -0.00030 0.00003 -0.00027 2.85431 D2102 1.70106 0.00001 -0.00006 0.00008 0.00002 1.70108 D2103 0.64694 0.00000 -0.00040 0.00014 -0.00027 0.64667 D2104 1.88547 -0.00002 -0.00046 0.00001 -0.00045 1.88502 D2105 -0.00170 0.00001 -0.00004 0.00005 0.00001 -0.00169 D2106 2.20560 0.00001 -0.00035 -0.00002 -0.00037 2.20522 D2107 1.05208 0.00001 -0.00012 0.00004 -0.00008 1.05199 D2108 -0.00205 0.00000 -0.00046 0.00009 -0.00037 -0.00242 D2109 1.23649 -0.00002 -0.00052 -0.00003 -0.00055 1.23594 D2110 -0.65068 0.00001 -0.00010 0.00000 -0.00009 -0.65078 D2111 0.96621 0.00001 -0.00130 0.00166 0.00036 0.96658 D2112 -0.18731 0.00001 -0.00106 0.00171 0.00065 -0.18665 D2113 -1.24143 0.00000 -0.00140 0.00177 0.00037 -1.24106 D2114 -0.00290 -0.00002 -0.00146 0.00164 0.00019 -0.00271 D2115 -1.89007 0.00001 -0.00104 0.00168 0.00064 -1.88942 D2116 1.15171 0.00001 -0.00008 0.00029 0.00021 1.15192 D2117 -0.00181 0.00001 0.00015 0.00035 0.00050 -0.00131 D2118 -1.05593 0.00000 -0.00019 0.00040 0.00021 -1.05572 D2119 0.18260 -0.00002 -0.00025 0.00028 0.00003 0.18263 D2120 -1.70457 0.00001 0.00017 0.00031 0.00049 -1.70408 D2121 1.57200 0.00001 -0.00008 -0.00003 -0.00011 1.57189 D2122 -0.28591 -0.00003 -0.00159 -0.00039 -0.00198 -0.28789 D2123 -1.09338 -0.00002 -0.00161 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-0.00050 -0.00038 -0.00088 -2.85469 D2862 0.00266 0.00000 -0.00050 -0.00018 -0.00069 0.00197 D2863 -0.64680 -0.00002 -0.00051 -0.00035 -0.00086 -0.64765 D2864 -1.88681 0.00002 0.00000 -0.00026 -0.00026 -1.88707 D2865 -1.70155 -0.00001 -0.00029 -0.00039 -0.00068 -1.70223 D2866 -0.97169 -0.00003 -0.00073 0.00102 0.00029 -0.97140 D2867 1.88477 -0.00002 -0.00073 0.00122 0.00049 1.88526 D2868 1.23532 -0.00003 -0.00073 0.00105 0.00032 1.23564 D2869 -0.00470 0.00000 -0.00023 0.00114 0.00091 -0.00378 D2870 0.18056 -0.00002 -0.00052 0.00102 0.00050 0.18106 D2871 1.78533 -0.00002 0.00013 0.00003 0.00017 1.78550 D2872 0.18779 0.00001 0.00072 0.00071 0.00143 0.18922 D2873 -0.47964 0.00003 0.00102 0.00145 0.00247 -0.47716 D2874 1.47122 0.00000 0.00056 -0.00016 0.00040 1.47163 D2875 0.80380 0.00002 0.00087 0.00058 0.00144 0.80524 D2876 -0.16152 0.00000 -0.00004 0.00001 -0.00003 -0.16156 D2877 -0.82895 0.00002 0.00027 0.00075 0.00101 -0.82794 D2878 -0.46551 0.00001 0.00059 0.00035 0.00093 -0.46458 D2879 -1.13294 0.00003 0.00089 0.00108 0.00197 -1.13096 D2880 -0.89975 0.00001 0.00050 -0.00004 0.00046 -0.89929 D2881 -1.56718 0.00003 0.00080 0.00070 0.00150 -1.56568 D2882 1.78686 0.00002 0.00036 0.00021 0.00057 1.78742 D2883 1.11943 0.00004 0.00066 0.00094 0.00161 1.12104 D2884 -1.50159 0.00002 -0.00022 0.00048 0.00027 -1.50133 D2885 0.00028 0.00000 -0.00013 0.00035 0.00022 0.00050 D2886 0.78502 -0.00001 -0.00016 0.00011 -0.00004 0.78498 D2887 1.62869 0.00000 -0.00002 0.00006 0.00005 1.62874 D2888 0.78646 0.00000 -0.00008 0.00030 0.00022 0.78669 D2889 2.38408 -0.00001 -0.00035 0.00000 -0.00034 2.38374 D2890 -0.78615 -0.00001 -0.00022 0.00031 0.00009 -0.78606 D2891 -0.00142 -0.00001 -0.00024 0.00007 -0.00017 -0.00159 D2892 0.84226 -0.00001 -0.00010 0.00002 -0.00008 0.84218 D2893 0.00003 -0.00001 -0.00017 0.00026 0.00009 0.00012 D2894 1.59765 -0.00002 -0.00043 -0.00004 -0.00047 1.59718 D2895 -1.62645 -0.00001 -0.00035 -0.00025 -0.00061 -1.62705 D2896 -0.84171 -0.00001 -0.00038 -0.00049 -0.00087 -0.84258 D2897 0.00197 0.00000 -0.00024 -0.00054 -0.00078 0.00118 D2898 -0.84026 0.00000 -0.00031 -0.00030 -0.00061 -0.84087 D2899 0.75736 -0.00001 -0.00057 -0.00060 -0.00117 0.75619 D2900 -0.78327 -0.00001 0.00003 0.00000 0.00003 -0.78324 D2901 0.00147 -0.00001 0.00001 -0.00024 -0.00023 0.00124 D2902 0.84515 0.00000 0.00015 -0.00029 -0.00014 0.84500 D2903 0.00292 0.00000 0.00008 -0.00005 0.00003 0.00295 D2904 1.60054 -0.00001 -0.00018 -0.00035 -0.00053 1.60000 D2905 -2.38214 -0.00001 -0.00030 -0.00031 -0.00062 -2.38276 D2906 -1.59741 -0.00001 -0.00033 -0.00055 -0.00088 -1.59828 D2907 -0.75373 0.00000 -0.00019 -0.00060 -0.00079 -0.75452 D2908 -1.59596 -0.00001 -0.00026 -0.00036 -0.00061 -1.59657 D2909 0.00166 -0.00002 -0.00052 -0.00066 -0.00118 0.00048 D2910 -0.18762 -0.00001 0.00009 -0.00015 -0.00006 -0.18768 D2911 -1.46947 0.00000 -0.00001 0.00019 0.00018 -1.46929 D2912 0.90372 0.00000 0.00012 -0.00033 -0.00021 0.90351 D2913 0.46727 0.00000 -0.00016 -0.00007 -0.00023 0.46704 D2914 0.16386 0.00000 0.00045 0.00001 0.00046 0.16432 D2915 -1.78660 0.00001 0.00043 0.00016 0.00059 -1.78601 D2916 0.47670 0.00000 0.00004 -0.00020 -0.00016 0.47654 D2917 -0.80515 0.00001 -0.00006 0.00014 0.00008 -0.80507 D2918 1.56804 0.00001 0.00007 -0.00038 -0.00031 1.56773 D2919 1.13159 0.00000 -0.00021 -0.00012 -0.00033 1.13126 D2920 0.82818 0.00000 0.00040 -0.00004 0.00036 0.82854 D2921 -1.12228 0.00001 0.00037 0.00011 0.00049 -1.12179 D2922 1.57125 0.00002 0.00069 -0.00014 0.00055 1.57180 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007113 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.774626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.153994 -2.201754 -3.569211 2 34 0 1.424957 -2.191140 -4.253672 3 48 0 1.465603 -4.491064 -2.645249 4 48 0 1.245710 0.022993 -2.632185 5 34 0 4.296332 -4.778106 -2.814249 6 34 0 5.456273 0.023350 -2.771021 7 48 0 4.144858 -4.198431 -0.191305 8 48 0 4.925647 -0.005367 0.009154 9 34 0 1.411908 -4.794543 0.147237 10 34 0 2.090527 -0.002403 0.012852 11 48 0 1.232179 -2.308009 1.304113 12 34 0 5.445407 -2.425407 1.377826 13 48 0 4.135404 -1.993648 3.695927 14 34 0 5.451323 2.387409 1.418600 15 34 0 1.403028 -2.596742 4.030940 16 48 0 1.235492 2.283073 1.345469 17 48 0 1.449230 -0.049014 5.214319 18 34 0 1.410495 2.518498 4.077614 19 34 0 4.280768 -0.054211 5.553850 20 48 0 4.139396 1.916937 3.729374 21 48 0 4.150470 4.194298 -0.110959 22 34 0 1.419180 4.788514 0.236783 23 48 0 1.473971 4.534389 -2.559085 24 34 0 4.304832 4.829948 -2.719095 25 48 0 4.156092 2.265430 -3.520804 26 34 0 1.427834 2.265696 -4.210597 27 48 0 -1.539487 -2.433405 -3.969006 28 34 0 -4.355281 -2.303763 -4.345609 29 48 0 -4.235393 -4.153197 -2.458831 30 48 0 -4.549919 0.032046 -2.877467 31 34 0 -1.349546 -4.988223 -2.947466 32 34 0 -1.544284 0.024224 -2.609192 33 48 0 -1.549852 -4.651232 -0.220901 34 48 0 -2.233648 0.000436 -0.001064 35 34 0 -4.363581 -4.916815 0.069865 36 34 0 -5.033305 0.003831 -0.008323 37 48 0 -4.555443 -2.506199 1.408891 38 34 0 -1.554646 -2.275336 1.279068 39 48 0 -1.551025 -2.220013 4.090197 40 34 0 -1.552222 2.253338 1.321816 41 34 0 -4.368511 -2.602679 4.162931 42 48 0 -4.552096 2.487329 1.454388 43 48 0 -4.242111 -0.042234 4.814532 44 34 0 -4.369531 2.529968 4.209777 45 34 0 -1.363387 -0.050855 5.782883 46 48 0 -1.551260 2.147576 4.128915 47 48 0 -1.539199 4.656080 -0.133915 48 34 0 -4.354863 4.920278 0.158095 49 48 0 -4.226892 4.204560 -2.383972 50 34 0 -1.336445 5.042479 -2.855208 51 48 0 -1.531212 2.509077 -3.921493 52 34 0 -4.348571 2.391757 -4.305470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055659 0.0049767 0.0049732 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.2325895458 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31724 LenP2D= 65894. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94753346 A.U. after 10 cycles Convg = 0.8536D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31724 LenP2D= 65894. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000029668 0.000119879 -0.000010601 2 34 -0.000158057 0.000137508 0.000184574 3 48 0.000016340 0.000107047 -0.000157348 4 48 0.000069263 -0.000196323 0.000192073 5 34 0.000290327 0.000066467 -0.000050625 6 34 0.000155349 0.000158233 0.000052374 7 48 -0.000175389 0.000047490 0.000037644 8 48 -0.000052394 -0.000196014 0.000000219 9 34 -0.000189646 -0.000046379 -0.000202961 10 34 -0.000115056 0.000014121 0.000057674 11 48 -0.000113025 -0.000111945 -0.000061362 12 34 0.000058222 -0.000214960 0.000086067 13 48 0.000130098 0.000147366 0.000048098 14 34 -0.000208833 0.000186138 0.000151527 15 34 0.000059451 0.000136408 -0.000189317 16 48 0.000290673 -0.000173154 -0.000040693 17 48 -0.000065223 -0.000137337 -0.000376514 18 34 -0.000010941 0.000071986 0.000007382 19 34 0.000007928 -0.000168465 0.000085583 20 48 -0.000012236 0.000132511 -0.000035177 21 48 0.000197947 -0.000033515 -0.000128353 22 34 0.000016843 -0.000013935 -0.000179252 23 48 -0.000141693 0.000048294 -0.000214283 24 34 0.000098378 -0.000165515 0.000097096 25 48 -0.000091876 0.000076770 -0.000125762 26 34 0.000059550 -0.000071759 -0.000102351 27 48 0.000105067 -0.000010157 -0.000012645 28 34 -0.000062707 0.000108089 -0.000005272 29 48 -0.000068385 -0.000079591 -0.000064445 30 48 -0.000176520 -0.000375005 -0.000144341 31 34 -0.000178432 -0.000027801 0.000084510 32 34 -0.000121797 0.000009701 -0.000069520 33 48 0.000102100 0.000089321 -0.000194990 34 48 -0.000029719 0.000124740 0.000313789 35 34 0.000009846 0.000131526 0.000154636 36 34 0.000131003 0.000272295 0.000013553 37 48 -0.000032331 -0.000135578 -0.000027851 38 34 -0.000115046 0.000083318 0.000195533 39 48 -0.000055878 -0.000065591 0.000077193 40 34 0.000171802 -0.000208343 0.000120909 41 34 0.000036438 -0.000005725 -0.000029678 42 48 -0.000047061 -0.000145989 0.000024970 43 48 0.000000498 0.000040398 -0.000036648 44 34 -0.000015909 0.000027150 -0.000124065 45 34 0.000001165 0.000107523 0.000190344 46 48 0.000086554 0.000004789 0.000010730 47 48 -0.000091295 0.000030833 0.000033336 48 34 0.000054776 0.000140619 0.000047296 49 48 -0.000027712 -0.000116848 -0.000092309 50 34 -0.000007168 0.000103077 0.000298129 51 48 0.000073846 -0.000085830 0.000191142 52 34 0.000170531 0.000062163 -0.000080018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376514 RMS 0.000127386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135116 RMS 0.000012179 Search for a local minimum. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 DE= 1.43D-05 DEPred=-7.77D-06 R=-1.85D+00 Trust test=-1.85D+00 RLast= 6.27D-02 DXMaxT set to 7.50D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00079 0.00240 0.00362 0.00466 0.00733 Eigenvalues --- 0.00799 0.00906 0.00941 0.01102 0.01195 Eigenvalues --- 0.01289 0.01349 0.01427 0.01451 0.01554 Eigenvalues --- 0.01605 0.01642 0.01738 0.01803 0.01882 Eigenvalues --- 0.01933 0.01975 0.02034 0.02108 0.02237 Eigenvalues --- 0.02246 0.02267 0.02315 0.02348 0.02442 Eigenvalues --- 0.02541 0.02588 0.02624 0.02651 0.02714 Eigenvalues --- 0.02749 0.02842 0.02912 0.03003 0.03039 Eigenvalues --- 0.03145 0.03217 0.03366 0.03438 0.03483 Eigenvalues --- 0.03527 0.03539 0.03611 0.03703 0.03731 Eigenvalues --- 0.03766 0.03850 0.03908 0.03995 0.04117 Eigenvalues --- 0.04337 0.04452 0.04526 0.04642 0.04693 Eigenvalues --- 0.04782 0.04791 0.05017 0.05064 0.05088 Eigenvalues --- 0.05257 0.05471 0.05544 0.05751 0.05836 Eigenvalues --- 0.05987 0.06181 0.06346 0.06497 0.06572 Eigenvalues --- 0.06959 0.07505 0.07578 0.08407 0.09293 Eigenvalues --- 0.09881 0.10991 0.11951 0.12027 0.12619 Eigenvalues --- 0.13087 0.13688 0.13940 0.14401 0.14446 Eigenvalues --- 0.14574 0.14828 0.15347 0.15849 0.15892 Eigenvalues --- 0.16367 0.16518 0.16555 0.16915 0.17346 Eigenvalues --- 0.17531 0.17963 0.18271 0.18765 0.18942 Eigenvalues --- 0.19174 0.19501 0.19836 0.20326 0.20363 Eigenvalues --- 0.20837 0.21033 0.21267 0.21737 0.21841 Eigenvalues --- 0.21953 0.22227 0.22606 0.22861 0.23000 Eigenvalues --- 0.23871 0.24149 0.24339 0.24458 0.24565 Eigenvalues --- 0.24793 0.25261 0.25727 0.25993 0.26343 Eigenvalues --- 0.26584 0.26666 0.26905 0.27156 0.27836 Eigenvalues --- 0.28362 0.28583 0.28762 0.29005 0.29316 Eigenvalues --- 0.29445 0.29676 0.29862 0.30703 0.30991 Eigenvalues --- 0.31314 0.31886 0.33768 0.34463 0.47995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.96351982D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42593 -0.08141 -0.66021 0.15084 0.16485 Iteration 1 RMS(Cart)= 0.00028509 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31690 0.00005 0.00008 -0.00008 0.00000 5.31690 R2 6.89739 -0.00004 -0.00017 -0.00205 -0.00222 6.89517 R3 7.14247 0.00000 0.00197 -0.00055 0.00142 7.14389 R4 5.08045 0.00014 0.00024 -0.00006 0.00020 5.08065 R5 5.10020 -0.00003 -0.00141 -0.00039 -0.00180 5.09841 R6 7.41511 -0.00004 -0.00008 -0.00227 -0.00234 7.41277 R7 8.06722 -0.00006 -0.00032 -0.00109 -0.00141 8.06581 R8 8.44225 -0.00001 -0.00024 -0.00037 -0.00059 8.44166 R9 5.30415 0.00003 0.00026 -0.00010 0.00017 5.30432 R10 5.19717 -0.00009 0.00041 -0.00034 0.00007 5.19724 R11 5.64635 -0.00004 0.00161 -0.00131 0.00029 5.64664 R12 8.54048 -0.00003 0.00008 -0.00053 -0.00044 8.54004 R13 6.88802 -0.00001 0.00086 -0.00152 -0.00065 6.88736 R14 5.30907 -0.00007 -0.00133 -0.00020 -0.00154 5.30754 R15 8.53890 -0.00003 -0.00025 -0.00129 -0.00155 8.53736 R16 7.32299 0.00002 0.00081 -0.00011 0.00070 7.32369 R17 5.43229 0.00002 0.00045 0.00008 0.00053 5.43282 R18 7.31792 0.00000 -0.00018 0.00067 0.00049 7.31841 R19 8.56015 0.00000 -0.00001 0.00175 0.00174 8.56188 R20 5.24738 -0.00001 -0.00094 -0.00042 -0.00136 5.24601 R21 8.64500 -0.00001 0.00007 -0.00154 -0.00146 8.64354 R22 8.64533 -0.00001 0.00051 -0.00148 -0.00095 8.64437 R23 8.53733 0.00001 0.00063 0.00043 0.00107 8.53840 R24 7.14319 0.00002 0.00094 0.00078 0.00173 7.14492 R25 5.19392 -0.00002 0.00042 0.00008 0.00050 5.19442 R26 7.45863 -0.00002 -0.00110 -0.00129 -0.00240 7.45623 R27 5.27250 -0.00001 0.00044 -0.00017 0.00028 5.27278 R28 8.24346 0.00002 0.00022 0.00181 0.00202 8.24548 R29 7.45286 0.00001 0.00026 -0.00023 0.00003 7.45289 R30 5.08431 -0.00010 0.00019 0.00021 0.00040 5.08471 R31 5.34888 -0.00012 -0.00067 -0.00052 -0.00120 5.34768 R32 5.09861 0.00001 -0.00057 0.00030 -0.00027 5.09834 R33 8.06884 -0.00003 -0.00042 -0.00076 -0.00119 8.06766 R34 5.32453 -0.00006 -0.00073 -0.00090 -0.00163 5.32290 R35 7.14448 0.00000 -0.00066 -0.00066 -0.00133 7.14315 R36 5.10478 -0.00011 -0.00075 -0.00019 -0.00094 5.10385 R37 8.44514 -0.00001 -0.00170 -0.00098 -0.00267 8.44246 R38 5.35761 0.00000 0.00024 0.00095 0.00119 5.35879 R39 8.58127 -0.00004 -0.00080 0.00054 -0.00028 8.58099 R40 5.34496 0.00001 -0.00024 0.00048 0.00024 5.34519 R41 8.05521 0.00001 0.00124 0.00045 0.00167 8.05688 R42 5.34103 0.00010 0.00033 0.00087 0.00120 5.34222 R43 8.58525 -0.00002 -0.00134 0.00071 -0.00064 8.58461 R44 8.05154 0.00001 0.00135 0.00090 0.00225 8.05379 R45 8.07347 -0.00004 -0.00026 -0.00056 -0.00082 8.07265 R46 8.06391 -0.00001 0.00014 -0.00085 -0.00072 8.06319 R47 5.19366 -0.00004 -0.00010 -0.00027 -0.00038 5.19328 R48 5.25056 0.00000 0.00012 -0.00055 -0.00044 5.25012 R49 5.25410 -0.00004 -0.00021 -0.00107 -0.00128 5.25282 R50 7.13314 0.00000 0.00141 0.00101 0.00242 7.13555 R51 5.19181 0.00008 -0.00108 -0.00010 -0.00118 5.19063 R52 8.67624 -0.00005 -0.00064 -0.00238 -0.00301 8.67323 R53 8.54354 0.00000 -0.00171 0.00101 -0.00070 8.54284 R54 7.45330 -0.00001 -0.00125 -0.00050 -0.00175 7.45155 R55 8.24674 0.00003 0.00027 0.00173 0.00199 8.24872 R56 5.26691 0.00008 0.00057 -0.00002 0.00057 5.26748 R57 7.44375 0.00002 -0.00052 -0.00032 -0.00085 7.44290 R58 5.09740 0.00004 -0.00010 -0.00009 -0.00019 5.09721 R59 5.32549 -0.00006 -0.00088 0.00027 -0.00061 5.32488 R60 6.89236 -0.00004 -0.00121 0.00034 -0.00087 6.89149 R61 5.08278 -0.00009 -0.00019 -0.00017 -0.00036 5.08241 R62 7.39021 0.00001 0.00375 0.00130 0.00507 7.39528 R63 5.09952 -0.00003 -0.00046 -0.00046 -0.00091 5.09860 R64 5.10458 -0.00010 -0.00149 -0.00023 -0.00172 5.10286 R65 5.30924 -0.00004 -0.00033 0.00080 0.00047 5.30971 R66 8.54614 -0.00001 -0.00227 0.00062 -0.00165 8.54449 R67 5.19268 0.00003 0.00011 0.00034 0.00045 5.19313 R68 7.13349 0.00001 0.00106 0.00130 0.00237 7.13586 R69 7.13883 0.00000 -0.00003 0.00108 0.00105 7.13987 R70 5.18907 0.00001 -0.00045 0.00038 -0.00007 5.18900 R71 8.52910 0.00003 0.00077 0.00029 0.00107 8.53017 R72 8.24980 0.00001 0.00029 0.00155 0.00182 8.25162 R73 5.26851 0.00007 0.00024 0.00036 0.00061 5.26912 R74 7.44752 0.00001 -0.00176 -0.00094 -0.00270 7.44482 R75 7.44433 0.00005 -0.00071 0.00027 -0.00044 7.44390 R76 5.30664 0.00000 -0.00040 0.00084 0.00044 5.30708 R77 6.89349 -0.00004 -0.00056 -0.00026 -0.00081 6.89269 R78 7.31361 0.00004 0.00008 0.00003 0.00012 7.31373 R79 5.42259 0.00010 0.00193 0.00026 0.00219 5.42478 R80 7.32035 0.00004 -0.00044 -0.00061 -0.00104 7.31931 R81 5.32153 0.00000 -0.00008 0.00007 -0.00001 5.32153 R82 5.08267 -0.00001 -0.00021 0.00033 0.00012 5.08279 R83 8.43729 -0.00002 0.00012 -0.00033 -0.00019 8.43710 R84 5.32285 -0.00003 -0.00034 -0.00013 -0.00047 5.32238 R85 6.88458 0.00002 -0.00083 0.00090 0.00007 6.88465 R86 5.08131 0.00003 0.00123 -0.00009 0.00113 5.08244 R87 7.40320 -0.00001 0.00199 -0.00074 0.00128 7.40447 R88 5.30621 0.00000 -0.00103 -0.00028 -0.00131 5.30490 R89 6.88308 0.00001 0.00230 0.00071 0.00302 6.88610 R90 5.30356 0.00003 0.00011 0.00011 0.00023 5.30379 R91 7.31289 0.00004 0.00052 0.00125 0.00177 7.31465 R92 5.42595 0.00011 0.00178 0.00054 0.00232 5.42827 R93 7.31624 0.00006 0.00166 0.00067 0.00234 7.31857 R94 5.08530 -0.00012 -0.00103 -0.00023 -0.00126 5.08404 R95 5.31789 0.00001 -0.00040 0.00026 -0.00014 5.31775 R96 5.37405 0.00000 0.00012 0.00020 0.00032 5.37437 R97 6.68285 -0.00002 -0.00091 -0.00063 -0.00154 6.68132 R98 7.63707 -0.00002 -0.00070 0.00028 -0.00043 7.63663 R99 5.21192 -0.00007 -0.00197 -0.00094 -0.00290 5.20901 R100 5.30776 -0.00002 0.00083 -0.00021 0.00064 5.30840 R101 8.23000 0.00000 -0.00035 0.00023 -0.00012 8.22988 R102 8.89377 0.00000 0.00001 -0.00021 -0.00022 8.89355 R103 9.34038 -0.00004 -0.00079 -0.00019 -0.00097 9.33941 R104 4.99786 0.00000 0.00028 0.00006 0.00034 4.99820 R105 5.22650 -0.00007 -0.00044 -0.00051 -0.00095 5.22554 R106 7.97062 -0.00003 -0.00073 0.00007 -0.00066 7.96996 R107 5.75177 -0.00002 0.00014 -0.00171 -0.00155 5.75022 R108 6.67277 0.00003 -0.00218 -0.00042 -0.00261 6.67016 R109 4.99755 0.00006 -0.00002 0.00000 -0.00002 4.99753 R110 7.96701 0.00000 -0.00039 0.00049 0.00010 7.96711 R111 5.70243 0.00000 -0.00114 -0.00010 -0.00126 5.70117 R112 6.97916 0.00002 -0.00061 -0.00183 -0.00244 6.97672 R113 5.49857 0.00011 0.00053 0.00109 0.00163 5.50020 R114 9.41372 0.00002 -0.00109 0.00060 -0.00048 9.41324 R115 9.40951 0.00002 -0.00051 0.00090 0.00040 9.40991 R116 7.96330 -0.00002 0.00014 0.00040 0.00055 7.96384 R117 7.63839 -0.00005 -0.00046 -0.00007 -0.00053 7.63786 R118 5.22603 -0.00009 -0.00064 -0.00065 -0.00129 5.22474 R119 5.20545 0.00002 0.00727 -0.00046 0.00682 5.21226 R120 5.09810 0.00003 -0.00117 0.00066 -0.00053 5.09757 R121 5.31036 -0.00003 -0.00020 -0.00075 -0.00097 5.30939 R122 8.89455 -0.00002 -0.00104 0.00001 -0.00103 8.89353 R123 5.36900 0.00007 -0.00006 -0.00019 -0.00025 5.36876 R124 7.62733 0.00000 -0.00014 -0.00071 -0.00086 7.62647 R125 5.30970 0.00002 0.00000 0.00014 0.00014 5.30983 R126 9.35298 -0.00002 -0.00070 -0.00085 -0.00155 9.35143 R127 5.29061 0.00000 -0.00045 -0.00083 -0.00128 5.28933 R128 6.98481 -0.00002 -0.00141 -0.00124 -0.00265 6.98216 R129 5.09838 -0.00005 -0.00052 0.00053 -0.00001 5.09837 R130 8.89071 0.00000 -0.00100 0.00152 0.00051 8.89122 R131 5.10223 -0.00010 -0.00135 0.00003 -0.00134 5.10090 R132 6.98897 -0.00003 -0.00061 -0.00102 -0.00164 6.98733 R133 8.89027 0.00000 -0.00103 0.00097 -0.00006 8.89021 R134 8.89877 0.00000 -0.00047 0.00036 -0.00012 8.89865 R135 8.89506 -0.00001 0.00011 -0.00036 -0.00026 8.89480 R136 5.22361 -0.00005 -0.00181 -0.00030 -0.00211 5.22150 R137 5.52146 -0.00003 -0.00087 0.00067 -0.00020 5.52126 R138 5.52203 -0.00005 -0.00110 0.00035 -0.00075 5.52128 R139 7.62893 0.00001 -0.00094 0.00154 0.00059 7.62953 R140 5.21954 0.00001 0.00035 -0.00022 0.00013 5.21967 R141 9.43679 -0.00001 -0.00120 0.00061 -0.00058 9.43621 R142 7.96552 0.00001 -0.00035 0.00059 0.00024 7.96576 R143 5.31330 -0.00001 -0.00121 -0.00019 -0.00141 5.31189 R144 5.37492 0.00000 -0.00087 0.00035 -0.00053 5.37439 R145 6.68368 -0.00001 -0.00050 -0.00065 -0.00115 6.68254 R146 5.21155 0.00004 -0.00025 0.00024 0.00000 5.21155 R147 8.25387 -0.00002 -0.00203 -0.00001 -0.00203 8.25184 R148 5.30841 0.00003 -0.00047 0.00020 -0.00027 5.30814 R149 5.30892 0.00006 -0.00019 0.00026 0.00006 5.30898 R150 4.99847 0.00001 0.00000 0.00005 0.00005 4.99852 R151 7.96948 0.00001 -0.00062 0.00078 0.00017 7.96965 R152 5.21897 0.00002 0.00095 0.00018 0.00113 5.22010 R153 7.62325 0.00002 0.00110 0.00211 0.00320 7.62645 R154 7.63031 -0.00002 -0.00046 0.00056 0.00010 7.63042 R155 5.22280 -0.00002 -0.00004 -0.00022 -0.00026 5.22254 R156 7.97000 0.00000 0.00016 -0.00055 -0.00039 7.96961 R157 4.99910 0.00000 0.00002 0.00007 0.00009 4.99919 R158 6.68280 -0.00001 -0.00124 0.00007 -0.00117 6.68163 R159 5.37673 -0.00003 -0.00082 0.00010 -0.00073 5.37600 R160 5.21099 0.00000 -0.00061 0.00000 -0.00061 5.21038 R161 9.34688 0.00001 -0.00173 -0.00043 -0.00216 9.34472 R162 5.37262 0.00001 -0.00019 0.00018 0.00000 5.37261 R163 6.67860 0.00000 0.00233 -0.00155 0.00078 6.67938 R164 5.20819 -0.00003 -0.00043 -0.00024 -0.00067 5.20752 R165 8.22746 0.00001 0.00137 0.00018 0.00156 8.22902 R166 4.99644 0.00007 0.00085 -0.00065 0.00020 4.99664 R167 6.68261 -0.00004 -0.00096 -0.00128 -0.00224 6.68038 R168 4.99732 -0.00001 -0.00110 0.00075 -0.00034 4.99698 R169 5.20722 0.00005 0.00095 -0.00007 0.00089 5.20812 R170 5.37783 -0.00006 -0.00101 -0.00005 -0.00106 5.37677 A1 1.69439 0.00002 0.00049 0.00020 0.00069 1.69508 A2 2.13750 -0.00002 -0.00054 0.00035 -0.00019 2.13732 A3 1.78143 0.00001 0.00019 0.00033 0.00052 1.78196 A4 1.95768 -0.00001 -0.00020 0.00052 0.00031 1.95799 A5 1.57012 -0.00001 -0.00026 0.00013 -0.00014 1.56998 A6 0.88518 0.00000 0.00042 0.00010 0.00052 0.88569 A7 2.49417 -0.00001 -0.00031 0.00057 0.00025 2.49443 A8 1.81692 0.00000 -0.00005 0.00044 0.00039 1.81731 A9 2.24565 0.00000 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0.00016 D1860 2.20486 0.00000 0.00006 0.00014 0.00020 2.20507 D1861 -0.88451 0.00000 0.00028 0.00011 0.00040 -0.88412 D1862 -0.00241 0.00000 0.00043 0.00010 0.00053 -0.00188 D1863 -1.39637 0.00001 0.00073 -0.00009 0.00065 -1.39572 D1864 0.80880 -0.00001 0.00037 0.00002 0.00039 0.80919 D1865 -0.00066 0.00000 0.00050 0.00013 0.00063 -0.00003 D1866 0.88145 0.00000 0.00064 0.00012 0.00076 0.88221 D1867 -0.51251 0.00002 0.00095 -0.00006 0.00088 -0.51163 D1868 1.69265 0.00000 0.00058 0.00004 0.00062 1.69328 D1869 -1.69546 -0.00001 0.00033 0.00021 0.00054 -1.69492 D1870 -0.81336 0.00000 0.00047 0.00020 0.00067 -0.81269 D1871 -2.20732 0.00001 0.00078 0.00001 0.00079 -2.20653 D1872 -0.00215 -0.00001 0.00041 0.00012 0.00053 -0.00162 D1873 0.93600 -0.00001 -0.00060 -0.00012 -0.00071 0.93529 D1874 0.13931 -0.00001 -0.00025 0.00010 -0.00014 0.13917 D1875 -0.12469 0.00000 -0.00013 -0.00027 -0.00039 -0.12508 D1876 -1.82281 0.00000 -0.00019 -0.00021 -0.00040 -1.82320 D1877 1.42428 0.00000 -0.00099 0.00001 -0.00098 1.42330 D1878 0.62758 0.00000 -0.00064 0.00023 -0.00041 0.62717 D1879 0.36358 0.00000 -0.00052 -0.00014 -0.00066 0.36293 D1880 -1.33453 0.00000 -0.00058 -0.00009 -0.00066 -1.33520 D1881 0.53904 -0.00001 -0.00062 0.00021 -0.00040 0.53863 D1882 -0.25766 -0.00001 -0.00027 0.00043 0.00017 -0.25749 D1883 -0.52166 0.00000 -0.00015 0.00007 -0.00008 -0.52173 D1884 -2.21977 -0.00001 -0.00021 0.00012 -0.00009 -2.21986 D1885 -0.78830 0.00001 -0.00002 0.00078 0.00076 -0.78754 D1886 -1.58500 0.00001 0.00033 0.00100 0.00133 -1.58366 D1887 -1.84900 0.00002 0.00045 0.00063 0.00109 -1.84791 D1888 2.73607 0.00001 0.00039 0.00069 0.00108 2.73715 D1889 -0.63059 0.00000 -0.00054 0.00024 -0.00029 -0.63088 D1890 -1.42728 0.00000 -0.00019 0.00046 0.00028 -1.42700 D1891 -1.69128 0.00001 -0.00007 0.00010 0.00003 -1.69125 D1892 2.89379 0.00000 -0.00013 0.00015 0.00002 2.89381 D1893 1.43306 0.00000 0.00047 0.00018 0.00065 1.43371 D1894 -0.02661 0.00000 -0.00010 -0.00025 -0.00036 -0.02697 D1895 0.47809 -0.00001 -0.00032 -0.00017 -0.00049 0.47760 D1896 -0.23497 0.00001 -0.00064 -0.00016 -0.00080 -0.23577 D1897 0.95131 0.00000 -0.00002 0.00011 0.00010 0.95141 D1898 -1.64899 0.00000 -0.00022 0.00012 -0.00009 -1.64908 D1899 -1.38984 0.00001 0.00002 0.00011 0.00013 -1.38971 D1900 -1.55196 0.00001 -0.00013 -0.00014 -0.00028 -1.55224 D1901 -1.04726 -0.00001 -0.00035 -0.00006 -0.00041 -1.04768 D1902 -1.76033 0.00001 -0.00067 -0.00005 -0.00072 -1.76105 D1903 -0.57404 0.00001 -0.00005 0.00022 0.00018 -0.57387 D1904 3.10884 0.00000 -0.00025 0.00023 -0.00001 3.10883 D1905 -2.91519 0.00001 -0.00001 0.00022 0.00021 -2.91498 D1906 -1.73359 0.00001 0.00011 -0.00007 0.00004 -1.73356 D1907 -1.22889 -0.00001 -0.00011 0.00001 -0.00010 -1.22899 D1908 -1.94196 0.00001 -0.00043 0.00002 -0.00041 -1.94236 D1909 -0.75567 0.00001 0.00019 0.00030 0.00049 -0.75518 D1910 2.92721 0.00000 -0.00001 0.00031 0.00030 2.92751 D1911 -3.09682 0.00001 0.00022 0.00030 0.00052 -3.09630 D1912 -0.47458 0.00000 -0.00001 -0.00046 -0.00048 -0.47506 D1913 0.03012 -0.00001 -0.00023 -0.00038 -0.00061 0.02951 D1914 -0.68294 0.00001 -0.00055 -0.00037 -0.00092 -0.68387 D1915 0.50334 0.00000 0.00007 -0.00010 -0.00003 0.50331 D1916 -2.09696 0.00000 -0.00013 -0.00009 -0.00022 -2.09718 D1917 -1.83781 0.00001 0.00010 -0.00010 0.00001 -1.83780 D1918 0.46085 0.00000 -0.00038 -0.00046 -0.00084 0.46001 D1919 0.96555 -0.00001 -0.00059 -0.00038 -0.00097 0.96458 D1920 0.25249 0.00000 -0.00092 -0.00037 -0.00128 0.25121 D1921 1.43877 0.00000 -0.00029 -0.00009 -0.00039 1.43839 D1922 -1.16153 0.00000 -0.00049 -0.00008 -0.00058 -1.16210 D1923 -0.90238 0.00000 -0.00026 -0.00009 -0.00035 -0.90273 D1924 -0.95319 0.00000 0.00001 -0.00005 -0.00005 -0.95324 D1925 0.23901 -0.00001 -0.00024 -0.00009 -0.00033 0.23868 D1926 -0.47900 -0.00001 0.00033 -0.00003 0.00031 -0.47870 D1927 0.02553 0.00000 0.00005 0.00026 0.00032 0.02584 D1928 1.38885 0.00000 0.00011 0.00000 0.00011 1.38896 D1929 1.64732 -0.00001 -0.00045 0.00021 -0.00025 1.64708 D1930 -0.50236 -0.00001 -0.00014 -0.00015 -0.00029 -0.50265 D1931 0.68983 -0.00001 -0.00039 -0.00018 -0.00057 0.68926 D1932 -0.02818 -0.00001 0.00019 -0.00012 0.00007 -0.02811 D1933 0.47636 0.00000 -0.00009 0.00017 0.00007 0.47643 D1934 1.83968 0.00000 -0.00003 -0.00009 -0.00013 1.83955 D1935 2.09815 -0.00001 -0.00060 0.00011 -0.00049 2.09766 D1936 -1.44060 0.00000 0.00015 0.00012 0.00027 -1.44033 D1937 -0.24841 0.00000 -0.00010 0.00008 -0.00001 -0.24842 D1938 -0.96642 0.00000 0.00048 0.00015 0.00062 -0.96579 D1939 -0.46188 0.00001 0.00020 0.00044 0.00063 -0.46125 D1940 0.90144 0.00001 0.00026 0.00017 0.00043 0.90187 D1941 1.15991 0.00000 -0.00031 0.00038 0.00007 1.15998 D1942 0.57406 -0.00001 0.00005 -0.00037 -0.00032 0.57374 D1943 1.76626 -0.00001 -0.00020 -0.00041 -0.00060 1.76566 D1944 1.04825 -0.00001 0.00038 -0.00034 0.00003 1.04828 D1945 1.55278 0.00000 0.00010 -0.00005 0.00004 1.55282 D1946 2.91610 0.00000 0.00016 -0.00032 -0.00016 2.91594 D1947 -3.10861 -0.00001 -0.00041 -0.00011 -0.00052 -3.10913 D1948 0.75298 -0.00001 -0.00001 -0.00020 -0.00021 0.75277 D1949 1.94518 -0.00001 -0.00026 -0.00023 -0.00049 1.94468 D1950 1.22717 -0.00001 0.00031 -0.00017 0.00014 1.22731 D1951 1.73170 0.00000 0.00003 0.00012 0.00015 1.73185 D1952 3.09502 0.00000 0.00009 -0.00014 -0.00005 3.09497 D1953 -2.92969 -0.00001 -0.00047 0.00006 -0.00041 -2.93011 D1954 0.74241 -0.00001 0.00088 0.00057 0.00146 0.74387 D1955 1.40730 -0.00002 0.00046 0.00036 0.00082 1.40812 D1956 0.80490 0.00001 0.00076 0.00028 0.00104 0.80594 D1957 1.46979 -0.00001 0.00033 0.00007 0.00040 1.47019 D1958 -0.47507 0.00001 0.00101 0.00027 0.00128 -0.47379 D1959 0.18982 0.00000 0.00058 0.00006 0.00064 0.19046 D1960 -1.12975 0.00001 0.00084 0.00004 0.00087 -1.12888 D1961 -0.46486 0.00000 0.00041 -0.00017 0.00023 -0.46463 D1962 -0.82817 0.00001 0.00068 -0.00004 0.00064 -0.82753 D1963 -0.16328 0.00000 0.00025 -0.00025 0.00000 -0.16328 D1964 -1.56581 0.00001 0.00082 0.00021 0.00103 -1.56478 D1965 -0.90092 -0.00001 0.00040 0.00000 0.00040 -0.90053 D1966 -1.54717 0.00000 0.00029 -0.00031 -0.00001 -1.54718 D1967 -1.83199 0.00000 0.00025 -0.00016 0.00009 -1.83190 D1968 -0.95617 0.00000 0.00030 -0.00017 0.00013 -0.95604 D1969 0.19596 -0.00001 0.00038 -0.00055 -0.00017 0.19578 D1970 0.87286 -0.00001 0.00005 -0.00034 -0.00029 0.87257 D1971 -0.25999 0.00000 0.00047 -0.00001 0.00046 -0.25953 D1972 -0.54482 0.00000 0.00043 0.00013 0.00057 -0.54425 D1973 0.33100 -0.00001 0.00048 0.00012 0.00060 0.33160 D1974 1.48313 -0.00001 0.00055 -0.00025 0.00030 1.48343 D1975 2.16003 -0.00001 0.00023 -0.00005 0.00019 2.16022 D1976 -1.31680 0.00000 0.00020 -0.00018 0.00003 -1.31677 D1977 -1.60163 0.00000 0.00016 -0.00003 0.00013 -1.60150 D1978 -0.72581 0.00000 0.00021 -0.00004 0.00017 -0.72564 D1979 0.42632 -0.00001 0.00029 -0.00042 -0.00013 0.42619 D1980 1.10322 -0.00001 -0.00004 -0.00021 -0.00025 1.10298 D1981 0.78171 0.00000 0.00137 -0.00022 0.00115 0.78287 D1982 0.49689 0.00000 0.00133 -0.00007 0.00126 0.49814 D1983 1.37271 0.00000 0.00137 -0.00008 0.00129 1.37400 D1984 2.52484 -0.00001 0.00145 -0.00046 0.00099 2.52583 D1985 -3.08145 -0.00001 0.00113 -0.00025 0.00087 -3.08057 D1986 0.28543 0.00000 0.00011 -0.00011 0.00000 0.28543 D1987 0.00060 0.00000 0.00007 0.00004 0.00011 0.00071 D1988 0.87642 -0.00001 0.00012 0.00003 0.00015 0.87656 D1989 2.02855 -0.00001 0.00019 -0.00035 -0.00016 2.02839 D1990 2.70545 -0.00001 -0.00013 -0.00014 -0.00027 2.70518 D1991 -2.71594 0.00000 0.00227 -0.00042 0.00186 -2.71409 D1992 -1.50109 0.00000 0.00122 -0.00025 0.00097 -1.50012 D1993 -3.05541 0.00000 0.00019 -0.00016 0.00002 -3.05539 D1994 1.86891 0.00000 0.00002 0.00033 0.00034 1.86926 D1995 -1.55712 -0.00001 0.00031 0.00005 0.00036 -1.55676 D1996 0.76592 -0.00002 0.00013 -0.00003 0.00010 0.76602 D1997 -3.13442 -0.00002 -0.00014 0.00020 0.00006 -3.13436 D1998 2.39258 -0.00001 0.00018 0.00015 0.00032 2.39290 D1999 1.55100 0.00000 0.00040 0.00003 0.00044 1.55144 D2000 1.54826 -0.00001 0.00024 -0.00026 -0.00001 1.54825 D2001 0.00020 0.00000 -0.00006 -0.00013 -0.00019 0.00001 D2002 2.38304 0.00000 -0.00032 0.00010 -0.00023 2.38281 D2003 1.62685 0.00001 -0.00001 0.00005 0.00004 1.62689 D2004 0.78527 0.00002 0.00022 -0.00007 0.00015 0.78542 D2005 0.78253 0.00000 0.00006 -0.00036 -0.00030 0.78224 D2006 -2.38270 0.00000 -0.00013 -0.00009 -0.00023 -2.38293 D2007 0.00014 0.00000 -0.00040 0.00014 -0.00027 -0.00012 D2008 -0.75605 0.00001 -0.00009 0.00009 0.00000 -0.75605 D2009 -1.59763 0.00002 0.00014 -0.00003 0.00011 -1.59751 D2010 -1.60036 0.00001 -0.00002 -0.00032 -0.00034 -1.60070 D2011 -1.62739 -0.00001 -0.00014 -0.00023 -0.00036 -1.62775 D2012 0.75545 -0.00001 -0.00041 0.00000 -0.00040 0.75505 D2013 -0.00074 0.00000 -0.00009 -0.00005 -0.00014 -0.00087 D2014 -0.84231 0.00001 0.00014 -0.00017 -0.00002 -0.84234 D2015 -0.84505 0.00000 -0.00002 -0.00045 -0.00047 -0.84553 D2016 -0.78522 0.00000 -0.00028 -0.00027 -0.00055 -0.78577 D2017 1.59763 -0.00001 -0.00055 -0.00004 -0.00059 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-0.78555 0.00000 0.00012 0.00012 0.00024 -0.78532 D2739 0.00058 0.00001 0.00040 0.00031 0.00071 0.00129 D2740 0.84253 0.00000 0.00028 0.00014 0.00042 0.84295 D2741 1.59852 0.00000 0.00030 -0.00010 0.00020 1.59872 D2742 -0.00260 0.00001 0.00029 0.00013 0.00042 -0.00219 D2743 -1.62846 0.00000 -0.00004 0.00016 0.00012 -1.62834 D2744 -0.84232 0.00001 0.00024 0.00035 0.00059 -0.84172 D2745 -0.00037 0.00000 0.00013 0.00018 0.00031 -0.00006 D2746 0.75562 0.00000 0.00015 -0.00006 0.00008 0.75570 D2747 -0.84550 0.00000 0.00013 0.00017 0.00030 -0.84520 D2748 -0.78709 -0.00001 -0.00016 -0.00004 -0.00021 -0.78730 D2749 -0.00095 0.00000 0.00012 0.00015 0.00027 -0.00068 D2750 0.84100 -0.00001 0.00000 -0.00001 -0.00002 0.84098 D2751 1.59699 -0.00001 0.00002 -0.00026 -0.00024 1.59674 D2752 -0.00414 -0.00001 0.00001 -0.00003 -0.00003 -0.00416 D2753 -2.38360 0.00000 -0.00023 0.00040 0.00017 -2.38343 D2754 -1.59747 0.00001 0.00005 0.00059 0.00064 -1.59682 D2755 -0.75552 0.00000 -0.00006 0.00042 0.00036 -0.75516 D2756 0.00047 0.00000 -0.00005 0.00018 0.00013 0.00060 D2757 -1.60065 0.00000 -0.00006 0.00041 0.00035 -1.60030 D2758 1.55404 -0.00002 -0.00051 -0.00028 -0.00079 1.55325 D2759 0.84731 0.00000 -0.00031 -0.00040 -0.00072 0.84659 D2760 -0.11467 0.00000 -0.00021 -0.00067 -0.00087 -0.11554 D2761 0.20540 0.00000 -0.00018 0.00019 0.00001 0.20541 D2762 -0.75657 0.00000 -0.00008 -0.00007 -0.00015 -0.75672 D2763 1.05384 0.00000 -0.00016 0.00014 -0.00002 1.05383 D2764 0.09187 0.00000 -0.00006 -0.00012 -0.00018 0.09169 D2765 -0.92985 -0.00001 -0.00040 -0.00001 -0.00041 -0.93026 D2766 -1.89182 -0.00001 -0.00029 -0.00028 -0.00057 -1.89239 D2767 -1.94606 -0.00002 0.00035 0.00102 0.00137 -1.94469 D2768 -2.90804 -0.00002 0.00045 0.00076 0.00121 -2.90683 D2769 1.56859 0.00001 0.00033 0.00051 0.00083 1.56942 D2770 -0.00101 0.00000 -0.00017 0.00013 -0.00003 -0.00104 D2771 0.92440 0.00000 -0.00020 0.00029 0.00009 0.92449 D2772 -0.92623 0.00000 -0.00005 -0.00004 -0.00009 -0.92633 D2773 -0.00083 -0.00001 -0.00009 0.00012 0.00003 -0.00080 D2774 0.73268 0.00000 0.00016 -0.00034 -0.00018 0.73251 D2775 -0.32841 0.00001 0.00032 -0.00068 -0.00036 -0.32877 D2776 -0.87065 0.00000 -0.00003 -0.00026 -0.00029 -0.87094 D2777 0.66867 -0.00002 -0.00013 -0.00038 -0.00051 0.66816 D2778 -1.36621 -0.00002 -0.00041 -0.00057 -0.00098 -1.36719 D2779 1.32007 0.00001 0.00019 -0.00012 0.00007 1.32014 D2780 0.25897 0.00002 0.00035 -0.00046 -0.00011 0.25886 D2781 -0.28326 0.00001 0.00000 -0.00005 -0.00005 -0.28331 D2782 1.25605 -0.00001 -0.00010 -0.00016 -0.00026 1.25579 D2783 -0.77882 0.00000 -0.00038 -0.00036 -0.00074 -0.77956 D2784 1.60363 0.00000 0.00009 -0.00022 -0.00014 1.60349 D2785 0.54254 0.00001 0.00024 -0.00056 -0.00031 0.54222 D2786 0.00030 0.00000 -0.00010 -0.00015 -0.00025 0.00005 D2787 1.53962 -0.00002 -0.00021 -0.00026 -0.00047 1.53915 D2788 -0.49526 -0.00001 -0.00048 -0.00046 -0.00094 -0.49620 D2789 -1.09645 -0.00001 0.00017 0.00005 0.00022 -1.09623 D2790 -2.15754 0.00000 0.00032 -0.00028 0.00004 -2.15750 D2791 -2.69978 -0.00001 -0.00002 0.00013 0.00011 -2.69967 D2792 -1.16046 -0.00003 -0.00013 0.00002 -0.00011 -1.16057 D2793 3.08785 -0.00003 -0.00040 -0.00018 -0.00058 3.08726 D2794 -0.41808 0.00000 0.00025 0.00004 0.00029 -0.41779 D2795 -1.47917 0.00001 0.00041 -0.00030 0.00011 -1.47906 D2796 -2.02141 0.00000 0.00006 0.00012 0.00018 -2.02123 D2797 -0.48209 -0.00002 -0.00004 0.00000 -0.00004 -0.48213 D2798 -2.51697 -0.00001 -0.00032 -0.00019 -0.00051 -2.51748 D2799 -1.60454 0.00000 0.00022 0.00032 0.00055 -1.60399 D2800 -0.54879 -0.00001 0.00082 0.00024 0.00106 -0.54773 D2801 -1.54021 0.00002 0.00043 0.00032 0.00074 -1.53947 D2802 0.49625 0.00001 0.00055 0.00002 0.00057 0.49682 D2803 -0.00096 0.00000 0.00036 0.00007 0.00043 -0.00053 D2804 -1.32024 0.00001 0.00038 0.00016 0.00055 -1.31969 D2805 -0.26449 0.00000 0.00099 0.00008 0.00107 -0.26342 D2806 -1.25591 0.00002 0.00059 0.00015 0.00074 -1.25517 D2807 0.78055 0.00002 0.00071 -0.00014 0.00057 0.78112 D2808 0.28334 0.00000 0.00052 -0.00009 0.00043 0.28377 D2809 -0.73291 0.00000 0.00045 0.00036 0.00081 -0.73210 D2810 0.32284 -0.00001 0.00106 0.00027 0.00133 0.32417 D2811 -0.66858 0.00002 0.00066 0.00035 0.00101 -0.66757 D2812 1.36788 0.00001 0.00078 0.00006 0.00084 1.36872 D2813 0.87067 0.00000 0.00059 0.00010 0.00070 0.87136 D2814 0.41518 0.00001 0.00033 0.00010 0.00043 0.41561 D2815 1.47093 0.00000 0.00093 0.00002 0.00095 1.47188 D2816 0.47950 0.00002 0.00053 0.00009 0.00062 0.48013 D2817 2.51597 0.00002 0.00066 -0.00020 0.00045 2.51642 D2818 2.01876 0.00000 0.00047 -0.00015 0.00031 2.01907 D2819 1.09602 0.00000 0.00005 -0.00020 -0.00015 1.09588 D2820 2.15177 -0.00001 0.00065 -0.00028 0.00037 2.15214 D2821 1.16035 0.00001 0.00025 -0.00020 0.00005 1.16040 D2822 -3.08637 0.00001 0.00038 -0.00050 -0.00012 -3.08650 D2823 2.69960 0.00000 0.00019 -0.00045 -0.00026 2.69934 D2824 -0.20635 0.00000 0.00001 -0.00006 -0.00004 -0.20640 D2825 0.75545 -0.00001 -0.00005 0.00022 0.00017 0.75561 D2826 -1.05457 0.00000 0.00000 -0.00001 0.00000 -1.05457 D2827 -0.09276 -0.00001 -0.00006 0.00026 0.00021 -0.09256 D2828 -0.84730 0.00000 0.00009 0.00050 0.00059 -0.84671 D2829 0.11451 -0.00001 0.00003 0.00077 0.00080 0.11530 D2830 1.95005 -0.00002 -0.00088 -0.00172 -0.00259 1.94747 D2831 2.91186 -0.00002 -0.00094 -0.00145 -0.00238 2.90948 D2832 0.93095 0.00000 -0.00024 0.00001 -0.00024 0.93071 D2833 1.89275 -0.00001 -0.00030 0.00028 -0.00003 1.89273 D2834 -0.18972 0.00000 0.00030 -0.00013 0.00017 -0.18956 D2835 -1.46977 0.00000 0.00017 -0.00038 -0.00020 -1.46998 D2836 0.16216 0.00000 0.00022 0.00019 0.00041 0.16258 D2837 0.46487 -0.00001 0.00026 -0.00005 0.00021 0.46508 D2838 -1.78446 -0.00002 -0.00012 -0.00042 -0.00054 -1.78500 D2839 0.89868 0.00000 0.00045 -0.00007 0.00038 0.89906 D2840 0.47496 0.00000 0.00047 -0.00024 0.00023 0.47519 D2841 -0.80509 0.00000 0.00035 -0.00049 -0.00014 -0.80523 D2842 0.82685 0.00000 0.00040 0.00008 0.00048 0.82733 D2843 1.12955 0.00000 0.00043 -0.00016 0.00028 1.12983 D2844 -1.11978 -0.00001 0.00005 -0.00053 -0.00047 -1.12025 D2845 1.56336 0.00000 0.00063 -0.00018 0.00045 1.56381 D2846 -0.00251 0.00000 0.00016 -0.00003 0.00014 -0.00237 D2847 2.85415 0.00001 0.00005 -0.00007 -0.00002 2.85413 D2848 2.20453 0.00000 -0.00008 -0.00023 -0.00031 2.20422 D2849 0.96511 0.00002 0.00111 -0.00056 0.00055 0.96566 D2850 1.14995 0.00000 0.00031 -0.00010 0.00021 1.15015 D2851 -1.15170 -0.00001 -0.00014 -0.00024 -0.00038 -1.15208 D2852 1.70496 0.00000 -0.00026 -0.00028 -0.00054 1.70442 D2853 1.05534 -0.00001 -0.00038 -0.00044 -0.00083 1.05451 D2854 -0.18408 0.00002 0.00080 -0.00077 0.00004 -0.18405 D2855 0.00076 0.00000 0.00000 -0.00031 -0.00031 0.00044 D2856 -2.20361 -0.00001 -0.00038 -0.00013 -0.00050 -2.20411 D2857 0.65305 0.00000 -0.00049 -0.00017 -0.00066 0.65239 D2858 0.00343 -0.00001 -0.00062 -0.00033 -0.00095 0.00248 D2859 -1.23599 0.00002 0.00056 -0.00066 -0.00009 -1.23608 D2860 -1.05115 0.00000 -0.00024 -0.00020 -0.00044 -1.05159 D2861 -2.85469 -0.00001 -0.00046 -0.00003 -0.00049 -2.85518 D2862 0.00197 0.00000 -0.00057 -0.00007 -0.00064 0.00133 D2863 -0.64765 -0.00001 -0.00070 -0.00023 -0.00093 -0.64859 D2864 -1.88707 0.00002 0.00049 -0.00056 -0.00007 -1.88714 D2865 -1.70223 0.00000 -0.00031 -0.00010 -0.00042 -1.70265 D2866 -0.97140 -0.00002 -0.00046 -0.00103 -0.00149 -0.97289 D2867 1.88526 -0.00001 -0.00057 -0.00108 -0.00165 1.88361 D2868 1.23564 -0.00003 -0.00070 -0.00123 -0.00194 1.23370 D2869 -0.00378 0.00000 0.00049 -0.00156 -0.00108 -0.00486 D2870 0.18106 -0.00002 -0.00031 -0.00111 -0.00142 0.17963 D2871 1.78550 -0.00001 -0.00013 0.00001 -0.00012 1.78538 D2872 0.18922 0.00001 0.00041 0.00030 0.00070 0.18993 D2873 -0.47716 0.00002 0.00080 0.00044 0.00124 -0.47592 D2874 1.47163 0.00000 0.00031 0.00006 0.00038 1.47200 D2875 0.80524 0.00001 0.00071 0.00020 0.00091 0.80615 D2876 -0.16156 0.00000 0.00012 -0.00013 -0.00001 -0.16157 D2877 -0.82794 0.00001 0.00052 0.00001 0.00053 -0.82741 D2878 -0.46458 0.00001 0.00038 0.00020 0.00058 -0.46400 D2879 -1.13096 0.00002 0.00078 0.00034 0.00112 -1.12984 D2880 -0.89929 0.00000 0.00038 0.00030 0.00068 -0.89861 D2881 -1.56568 0.00002 0.00078 0.00044 0.00122 -1.56446 D2882 1.78742 0.00001 0.00040 0.00003 0.00043 1.78785 D2883 1.12104 0.00003 0.00080 0.00017 0.00097 1.12201 D2884 -1.50133 0.00002 0.00012 -0.00015 -0.00004 -1.50136 D2885 0.00050 0.00000 -0.00007 -0.00002 -0.00009 0.00041 D2886 0.78498 -0.00001 -0.00029 -0.00019 -0.00048 0.78449 D2887 1.62874 0.00000 -0.00022 -0.00002 -0.00024 1.62850 D2888 0.78669 -0.00001 -0.00003 -0.00002 -0.00005 0.78664 D2889 2.38374 -0.00001 -0.00028 -0.00012 -0.00041 2.38333 D2890 -0.78606 -0.00001 -0.00021 -0.00005 -0.00026 -0.78632 D2891 -0.00159 -0.00001 -0.00043 -0.00021 -0.00065 -0.00224 D2892 0.84218 0.00000 -0.00036 -0.00005 -0.00041 0.84177 D2893 0.00012 -0.00001 -0.00017 -0.00005 -0.00022 -0.00009 D2894 1.59718 -0.00001 -0.00042 -0.00015 -0.00057 1.59660 D2895 -1.62705 0.00000 -0.00029 -0.00009 -0.00038 -1.62743 D2896 -0.84258 0.00000 -0.00052 -0.00025 -0.00077 -0.84335 D2897 0.00118 0.00000 -0.00044 -0.00009 -0.00053 0.00066 D2898 -0.84087 -0.00001 -0.00025 -0.00008 -0.00033 -0.84120 D2899 0.75619 -0.00001 -0.00051 -0.00018 -0.00069 0.75549 D2900 -0.78324 0.00000 -0.00010 0.00028 0.00018 -0.78306 D2901 0.00124 0.00000 -0.00032 0.00011 -0.00021 0.00103 D2902 0.84500 0.00000 -0.00025 0.00028 0.00003 0.84503 D2903 0.00295 0.00000 -0.00006 0.00028 0.00022 0.00317 D2904 1.60000 -0.00001 -0.00031 0.00018 -0.00014 1.59987 D2905 -2.38276 0.00000 -0.00033 0.00003 -0.00029 -2.38305 D2906 -1.59828 0.00000 -0.00055 -0.00013 -0.00069 -1.59897 D2907 -0.75452 0.00000 -0.00048 0.00003 -0.00044 -0.75497 D2908 -1.59657 0.00000 -0.00029 0.00003 -0.00025 -1.59682 D2909 0.00048 -0.00001 -0.00054 -0.00007 -0.00061 -0.00013 D2910 -0.18768 -0.00001 -0.00003 -0.00038 -0.00040 -0.18808 D2911 -1.46929 0.00000 0.00006 -0.00035 -0.00029 -1.46958 D2912 0.90351 0.00000 -0.00002 -0.00046 -0.00049 0.90302 D2913 0.46704 0.00000 -0.00022 -0.00023 -0.00045 0.46659 D2914 0.16432 0.00000 -0.00003 0.00003 0.00000 0.16433 D2915 -1.78601 0.00000 0.00047 -0.00027 0.00020 -1.78581 D2916 0.47654 -0.00001 0.00005 -0.00032 -0.00027 0.47627 D2917 -0.80507 0.00000 0.00014 -0.00030 -0.00015 -0.80523 D2918 1.56773 -0.00001 0.00006 -0.00041 -0.00035 1.56738 D2919 1.13126 -0.00001 -0.00014 -0.00018 -0.00032 1.13094 D2920 0.82854 0.00000 0.00005 0.00008 0.00014 0.82868 D2921 -1.12179 0.00000 0.00055 -0.00021 0.00033 -1.12146 D2922 1.57180 0.00001 0.00015 0.00001 0.00016 1.57196 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004681 0.001800 NO RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-5.892423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.153514 2.306405 -3.502033 2 34 0 -1.424615 2.316618 -4.187056 3 48 0 -1.466770 4.567172 -2.510140 4 48 0 -1.243729 0.055139 -2.632405 5 34 0 -4.298065 4.859187 -2.670894 6 34 0 -5.454753 0.058585 -2.771911 7 48 0 -4.145910 4.199904 -0.066640 8 48 0 -4.925574 0.003135 0.007489 9 34 0 -1.414071 4.786769 0.289394 10 34 0 -2.089826 0.001027 0.011032 11 48 0 -1.233044 2.266977 1.371194 12 34 0 -5.447083 2.381054 1.447714 13 48 0 -4.137946 1.882176 3.752674 14 34 0 -5.449977 -2.431531 1.345113 15 34 0 -1.405745 2.474821 4.104634 16 48 0 -1.234666 -2.321712 1.276007 17 48 0 -1.452372 -0.107095 5.212055 18 34 0 -1.411212 -2.640068 3.999874 19 34 0 -4.283214 -0.112829 5.550520 20 48 0 -4.140556 -2.030356 3.669771 21 48 0 -4.148804 -4.190351 -0.237672 22 34 0 -1.417407 -4.792788 0.092639 23 48 0 -1.471377 -4.457029 -2.693920 24 34 0 -4.302662 -4.746691 -2.864509 25 48 0 -4.154806 -2.159886 -3.588804 26 34 0 -1.426276 -2.139848 -4.276924 27 48 0 1.539803 2.550896 -3.893930 28 34 0 4.355971 2.434138 -4.273215 29 48 0 4.233041 4.226332 -2.331928 30 48 0 4.551420 0.056130 -2.875566 31 34 0 1.348279 5.073781 -2.800032 32 34 0 1.546397 0.053522 -2.607833 33 48 0 1.548194 4.655353 -0.081084 34 48 0 2.236010 0.000332 -0.000493 35 34 0 4.361590 4.912881 0.218743 36 34 0 5.034995 -0.001818 -0.006025 37 48 0 4.554072 2.464471 1.484818 38 34 0 1.554110 2.235733 1.347421 39 48 0 1.548086 2.097133 4.154926 40 34 0 1.553368 -2.290041 1.254217 41 34 0 4.365101 2.478543 4.240440 42 48 0 4.553636 -2.527879 1.381006 43 48 0 4.238897 -0.100272 4.815211 44 34 0 4.367047 -2.653358 4.134197 45 34 0 1.361020 -0.121373 5.782460 46 48 0 1.549226 -2.268589 4.063080 47 48 0 1.541262 -4.649228 -0.271160 48 34 0 4.357019 -4.921035 0.012833 49 48 0 4.229214 -4.129606 -2.506812 50 34 0 1.340853 -4.954469 -3.002563 51 48 0 1.534792 -2.390292 -3.994033 52 34 0 4.351744 -2.259767 -4.372543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055666 0.0049768 0.0049734 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.5173405786 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65897. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94754670 A.U. after 15 cycles Convg = 0.6363D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65897. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000015296 0.000048310 0.000026864 2 34 -0.000158593 0.000163280 0.000174576 3 48 -0.000046324 0.000035642 -0.000154947 4 48 0.000017921 -0.000238229 0.000177744 5 34 0.000266379 0.000101855 0.000004420 6 34 0.000097688 0.000206824 -0.000034203 7 48 -0.000171691 -0.000037754 -0.000020983 8 48 -0.000040702 -0.000157203 0.000035085 9 34 -0.000141625 -0.000025253 -0.000097084 10 34 -0.000067866 0.000051405 -0.000018318 11 48 -0.000148863 -0.000141576 -0.000033015 12 34 0.000034580 -0.000192894 0.000075191 13 48 0.000097138 0.000114670 0.000044361 14 34 -0.000144134 0.000143523 0.000075724 15 34 0.000083012 0.000250287 -0.000203249 16 48 0.000313526 -0.000144971 -0.000030095 17 48 -0.000055220 -0.000125862 -0.000290927 18 34 -0.000049716 0.000016455 0.000000832 19 34 0.000010009 -0.000105123 0.000066532 20 48 0.000031579 0.000105113 0.000001422 21 48 0.000109151 -0.000084367 -0.000111212 22 34 -0.000033740 0.000022759 -0.000149838 23 48 -0.000110107 -0.000008693 -0.000220770 24 34 0.000083946 -0.000039949 0.000102256 25 48 -0.000065087 0.000050326 -0.000080060 26 34 0.000074401 -0.000047413 0.000012376 27 48 0.000002565 -0.000012706 -0.000007978 28 34 -0.000038876 0.000118303 0.000009740 29 48 -0.000122176 -0.000111205 -0.000043495 30 48 -0.000128608 -0.000365137 -0.000104192 31 34 0.000098087 0.000271121 0.000123565 32 34 -0.000053467 -0.000076270 -0.000145991 33 48 0.000013972 -0.000115264 -0.000215140 34 48 -0.000031809 0.000126288 0.000278225 35 34 0.000083498 0.000011035 0.000104972 36 34 0.000117132 0.000237659 0.000028269 37 48 -0.000035681 -0.000035585 0.000018462 38 34 -0.000140982 0.000008294 0.000098613 39 48 -0.000016290 -0.000029351 0.000104182 40 34 0.000091916 -0.000133307 0.000051073 41 34 0.000036696 0.000012134 0.000001835 42 48 -0.000022225 -0.000089602 -0.000009361 43 48 -0.000013940 0.000053840 -0.000009366 44 34 -0.000045354 -0.000006463 -0.000067786 45 34 0.000058117 0.000079483 0.000091198 46 48 0.000070575 0.000020585 0.000037943 47 48 -0.000056863 0.000043943 0.000039659 48 34 0.000075585 0.000148401 0.000067739 49 48 -0.000045692 -0.000058098 -0.000067765 50 34 -0.000014193 -0.000021215 0.000213364 51 48 0.000034883 -0.000054265 0.000106090 52 34 0.000082170 0.000016222 -0.000056536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365137 RMS 0.000111237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130580 RMS 0.000010563 Search for a local minimum. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 DE= -1.32D-05 DEPred=-5.89D-06 R= 2.25D+00 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.2613D+00 1.2522D-01 Trust test= 2.25D+00 RLast= 4.17D-02 DXMaxT set to 7.50D-01 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00078 0.00215 0.00395 0.00415 0.00650 Eigenvalues --- 0.00801 0.00872 0.00960 0.01067 0.01193 Eigenvalues --- 0.01288 0.01329 0.01401 0.01451 0.01538 Eigenvalues --- 0.01618 0.01658 0.01743 0.01808 0.01881 Eigenvalues --- 0.01898 0.01972 0.02039 0.02093 0.02237 Eigenvalues --- 0.02248 0.02276 0.02307 0.02341 0.02438 Eigenvalues --- 0.02535 0.02588 0.02625 0.02665 0.02719 Eigenvalues --- 0.02749 0.02845 0.02907 0.02992 0.03020 Eigenvalues --- 0.03157 0.03185 0.03375 0.03441 0.03496 Eigenvalues --- 0.03528 0.03538 0.03593 0.03719 0.03726 Eigenvalues --- 0.03759 0.03851 0.03874 0.04006 0.04097 Eigenvalues --- 0.04338 0.04476 0.04542 0.04639 0.04697 Eigenvalues --- 0.04766 0.04805 0.05016 0.05072 0.05117 Eigenvalues --- 0.05256 0.05472 0.05613 0.05751 0.05839 Eigenvalues --- 0.05974 0.06182 0.06366 0.06532 0.06611 Eigenvalues --- 0.06958 0.07533 0.07587 0.08401 0.09288 Eigenvalues --- 0.09919 0.11039 0.11850 0.12079 0.12642 Eigenvalues --- 0.13089 0.13541 0.13967 0.14399 0.14414 Eigenvalues --- 0.14600 0.14794 0.15229 0.15799 0.15946 Eigenvalues --- 0.16331 0.16464 0.16571 0.16871 0.17343 Eigenvalues --- 0.17399 0.17958 0.18267 0.18771 0.18918 Eigenvalues --- 0.19148 0.19415 0.19832 0.20313 0.20361 Eigenvalues --- 0.20851 0.20990 0.21201 0.21743 0.21840 Eigenvalues --- 0.21957 0.22207 0.22562 0.22887 0.22905 Eigenvalues --- 0.23835 0.24178 0.24285 0.24506 0.24545 Eigenvalues --- 0.24691 0.25261 0.25627 0.26017 0.26375 Eigenvalues --- 0.26566 0.26666 0.26778 0.27138 0.27792 Eigenvalues --- 0.28311 0.28418 0.28864 0.28997 0.29319 Eigenvalues --- 0.29469 0.29670 0.29879 0.30744 0.30994 Eigenvalues --- 0.31190 0.31909 0.33752 0.34436 0.47816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-1.32605757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81405 -0.78935 -0.32303 0.42474 -0.12641 Iteration 1 RMS(Cart)= 0.00025577 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31690 0.00004 0.00042 0.00019 0.00061 5.31751 R2 6.89517 -0.00005 -0.00255 -0.00071 -0.00326 6.89192 R3 7.14389 0.00000 0.00062 0.00015 0.00077 7.14466 R4 5.08065 0.00011 0.00052 -0.00008 0.00044 5.08109 R5 5.09841 0.00002 -0.00114 -0.00010 -0.00123 5.09717 R6 7.41277 -0.00004 -0.00240 -0.00104 -0.00343 7.40933 R7 8.06581 -0.00004 -0.00071 -0.00066 -0.00137 8.06444 R8 8.44166 0.00000 -0.00033 0.00019 -0.00013 8.44153 R9 5.30432 0.00003 0.00016 -0.00007 0.00009 5.30441 R10 5.19724 -0.00010 -0.00043 -0.00014 -0.00057 5.19667 R11 5.64664 -0.00004 -0.00090 -0.00028 -0.00118 5.64546 R12 8.54004 -0.00003 -0.00067 -0.00022 -0.00089 8.53915 R13 6.88736 -0.00002 -0.00067 -0.00067 -0.00134 6.88603 R14 5.30754 -0.00005 -0.00082 -0.00053 -0.00134 5.30620 R15 8.53736 -0.00004 -0.00043 -0.00125 -0.00168 8.53568 R16 7.32369 0.00002 0.00023 0.00016 0.00039 7.32408 R17 5.43282 0.00001 0.00054 0.00050 0.00104 5.43385 R18 7.31841 -0.00002 0.00048 0.00106 0.00153 7.31995 R19 8.56188 0.00002 0.00053 0.00147 0.00200 8.56388 R20 5.24601 0.00001 -0.00071 -0.00037 -0.00109 5.24492 R21 8.64354 -0.00001 -0.00004 -0.00121 -0.00125 8.64229 R22 8.64437 0.00000 0.00002 -0.00111 -0.00109 8.64328 R23 8.53840 0.00000 0.00048 -0.00020 0.00027 8.53867 R24 7.14492 0.00001 0.00143 0.00029 0.00173 7.14664 R25 5.19442 -0.00003 0.00005 -0.00002 0.00003 5.19445 R26 7.45623 -0.00003 -0.00166 -0.00062 -0.00227 7.45396 R27 5.27278 -0.00003 0.00022 0.00004 0.00027 5.27305 R28 8.24548 0.00001 0.00035 0.00160 0.00196 8.24743 R29 7.45289 0.00000 0.00021 0.00014 0.00035 7.45324 R30 5.08471 -0.00011 -0.00005 0.00009 0.00004 5.08475 R31 5.34768 -0.00011 -0.00109 -0.00031 -0.00140 5.34628 R32 5.09834 0.00001 -0.00014 0.00022 0.00008 5.09842 R33 8.06766 -0.00002 -0.00149 -0.00006 -0.00155 8.06611 R34 5.32290 -0.00004 -0.00092 -0.00040 -0.00131 5.32159 R35 7.14315 0.00000 -0.00062 -0.00026 -0.00087 7.14228 R36 5.10385 -0.00009 -0.00103 -0.00015 -0.00119 5.10266 R37 8.44246 0.00000 -0.00096 -0.00048 -0.00144 8.44102 R38 5.35879 -0.00001 0.00053 0.00086 0.00139 5.36018 R39 8.58099 -0.00003 -0.00099 0.00082 -0.00017 8.58082 R40 5.34519 0.00000 0.00001 0.00003 0.00005 5.34524 R41 8.05688 0.00001 0.00063 0.00041 0.00104 8.05792 R42 5.34222 0.00008 0.00069 0.00031 0.00100 5.34323 R43 8.58461 -0.00002 -0.00119 0.00056 -0.00063 8.58398 R44 8.05379 0.00001 0.00102 0.00067 0.00169 8.05548 R45 8.07265 -0.00003 -0.00118 -0.00023 -0.00141 8.07124 R46 8.06319 -0.00001 -0.00053 -0.00031 -0.00084 8.06235 R47 5.19328 -0.00004 -0.00059 -0.00012 -0.00071 5.19257 R48 5.25012 0.00000 -0.00013 -0.00044 -0.00057 5.24955 R49 5.25282 -0.00004 -0.00076 -0.00073 -0.00149 5.25132 R50 7.13555 0.00001 0.00147 0.00165 0.00312 7.13868 R51 5.19063 0.00013 -0.00048 0.00015 -0.00033 5.19031 R52 8.67323 -0.00004 -0.00113 -0.00201 -0.00314 8.67009 R53 8.54284 0.00001 -0.00068 -0.00022 -0.00090 8.54194 R54 7.45155 0.00000 -0.00122 -0.00024 -0.00146 7.45008 R55 8.24872 0.00002 0.00073 0.00184 0.00257 8.25129 R56 5.26748 0.00005 0.00072 0.00017 0.00090 5.26838 R57 7.44290 0.00002 -0.00065 0.00114 0.00049 7.44340 R58 5.09721 0.00005 -0.00001 0.00014 0.00013 5.09733 R59 5.32488 -0.00006 -0.00032 -0.00023 -0.00055 5.32433 R60 6.89149 -0.00003 -0.00073 0.00042 -0.00031 6.89118 R61 5.08241 -0.00006 -0.00060 -0.00038 -0.00097 5.08144 R62 7.39528 0.00000 0.00264 0.00010 0.00275 7.39802 R63 5.09860 -0.00001 -0.00060 -0.00009 -0.00069 5.09792 R64 5.10286 -0.00006 -0.00127 -0.00020 -0.00147 5.10138 R65 5.30971 -0.00006 0.00001 -0.00011 -0.00010 5.30961 R66 8.54449 0.00000 -0.00089 -0.00111 -0.00200 8.54249 R67 5.19313 0.00001 0.00017 0.00007 0.00024 5.19337 R68 7.13586 0.00001 0.00148 0.00137 0.00285 7.13871 R69 7.13987 0.00000 0.00145 0.00036 0.00181 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0.00000 0.00012 -0.00048 -0.00036 0.53828 D1882 -0.25749 -0.00001 0.00065 -0.00035 0.00030 -0.25719 D1883 -0.52173 0.00000 0.00033 -0.00045 -0.00012 -0.52186 D1884 -2.21986 0.00001 -0.00001 -0.00027 -0.00028 -2.22013 D1885 -0.78754 0.00001 0.00079 -0.00015 0.00065 -0.78690 D1886 -1.58366 -0.00001 0.00132 -0.00002 0.00130 -1.58236 D1887 -1.84791 0.00001 0.00100 -0.00012 0.00088 -1.84703 D1888 2.73715 0.00002 0.00067 0.00006 0.00073 2.73788 D1889 -0.63088 0.00000 0.00002 -0.00022 -0.00020 -0.63108 D1890 -1.42700 -0.00001 0.00054 -0.00009 0.00045 -1.42655 D1891 -1.69125 0.00000 0.00022 -0.00019 0.00003 -1.69122 D1892 2.89381 0.00001 -0.00011 -0.00001 -0.00012 2.89369 D1893 1.43371 0.00000 0.00054 0.00000 0.00053 1.43424 D1894 -0.02697 0.00000 -0.00013 -0.00008 -0.00022 -0.02718 D1895 0.47760 0.00000 -0.00031 0.00018 -0.00013 0.47747 D1896 -0.23577 0.00001 -0.00048 0.00007 -0.00041 -0.23618 D1897 0.95141 0.00000 0.00000 0.00019 0.00019 0.95160 D1898 -1.64908 0.00000 0.00001 -0.00009 -0.00008 -1.64916 D1899 -1.38971 0.00000 0.00010 0.00001 0.00011 -1.38960 D1900 -1.55224 0.00001 -0.00001 -0.00019 -0.00020 -1.55244 D1901 -1.04768 0.00000 -0.00018 0.00007 -0.00011 -1.04779 D1902 -1.76105 0.00001 -0.00035 -0.00004 -0.00039 -1.76144 D1903 -0.57387 0.00001 0.00013 0.00008 0.00020 -0.57366 D1904 3.10883 0.00000 0.00014 -0.00020 -0.00006 3.10877 D1905 -2.91498 0.00001 0.00023 -0.00010 0.00012 -2.91486 D1906 -1.73356 0.00000 0.00020 -0.00016 0.00004 -1.73352 D1907 -1.22899 -0.00001 0.00002 0.00010 0.00013 -1.22887 D1908 -1.94236 0.00000 -0.00015 -0.00001 -0.00016 -1.94252 D1909 -0.75518 0.00000 0.00033 0.00011 0.00044 -0.75474 D1910 2.92751 0.00000 0.00034 -0.00016 0.00018 2.92769 D1911 -3.09630 0.00000 0.00043 -0.00007 0.00036 -3.09594 D1912 -0.47506 0.00000 -0.00041 0.00007 -0.00034 -0.47540 D1913 0.02951 -0.00001 -0.00059 0.00033 -0.00025 0.02925 D1914 -0.68387 0.00000 -0.00076 0.00022 -0.00054 -0.68440 D1915 0.50331 0.00000 -0.00028 0.00034 0.00006 0.50337 D1916 -2.09718 0.00000 -0.00027 0.00007 -0.00020 -2.09738 D1917 -1.83780 0.00000 -0.00018 0.00016 -0.00002 -1.83782 D1918 0.46001 0.00000 -0.00053 0.00000 -0.00053 0.45948 D1919 0.96458 -0.00001 -0.00070 0.00027 -0.00044 0.96414 D1920 0.25121 0.00000 -0.00087 0.00016 -0.00072 0.25049 D1921 1.43839 0.00000 -0.00040 0.00028 -0.00012 1.43826 D1922 -1.16210 0.00000 -0.00039 0.00000 -0.00039 -1.16249 D1923 -0.90273 0.00000 -0.00029 0.00009 -0.00020 -0.90293 D1924 -0.95324 0.00000 -0.00015 0.00007 -0.00009 -0.95332 D1925 0.23868 0.00000 -0.00043 -0.00019 -0.00062 0.23806 D1926 -0.47870 -0.00001 0.00006 0.00000 0.00007 -0.47863 D1927 0.02584 0.00000 0.00004 0.00022 0.00025 0.02610 D1928 1.38896 0.00000 -0.00006 0.00013 0.00007 1.38903 D1929 1.64708 0.00000 -0.00019 0.00002 -0.00017 1.64690 D1930 -0.50265 0.00000 -0.00003 -0.00008 -0.00011 -0.50277 D1931 0.68926 -0.00001 -0.00031 -0.00034 -0.00065 0.68862 D1932 -0.02811 -0.00001 0.00019 -0.00015 0.00004 -0.02807 D1933 0.47643 0.00000 0.00016 0.00007 0.00023 0.47666 D1934 1.83955 0.00000 0.00006 -0.00002 0.00004 1.83959 D1935 2.09766 -0.00001 -0.00006 -0.00014 -0.00020 2.09746 D1936 -1.44033 0.00000 0.00021 -0.00002 0.00019 -1.44014 D1937 -0.24842 0.00000 -0.00007 -0.00027 -0.00034 -0.24876 D1938 -0.96579 -0.00001 0.00042 -0.00008 0.00034 -0.96545 D1939 -0.46125 0.00000 0.00040 0.00013 0.00053 -0.46072 D1940 0.90187 0.00000 0.00030 0.00005 0.00035 0.90222 D1941 1.15998 0.00000 0.00017 -0.00007 0.00010 1.16008 D1942 0.57374 -0.00001 -0.00035 0.00004 -0.00031 0.57343 D1943 1.76566 -0.00001 -0.00063 -0.00021 -0.00084 1.76481 D1944 1.04828 -0.00001 -0.00013 -0.00003 -0.00016 1.04813 D1945 1.55282 0.00000 -0.00016 0.00019 0.00003 1.55285 D1946 2.91594 0.00000 -0.00025 0.00010 -0.00015 2.91579 D1947 -3.10913 -0.00001 -0.00038 -0.00001 -0.00040 -3.10953 D1948 0.75277 -0.00001 -0.00029 0.00004 -0.00025 0.75252 D1949 1.94468 -0.00001 -0.00057 -0.00021 -0.00078 1.94390 D1950 1.22731 -0.00002 -0.00007 -0.00002 -0.00009 1.22721 D1951 1.73185 -0.00001 -0.00010 0.00019 0.00009 1.73194 D1952 3.09497 -0.00001 -0.00019 0.00011 -0.00009 3.09488 D1953 -2.93011 -0.00001 -0.00032 -0.00001 -0.00033 -2.93044 D1954 0.74387 -0.00002 0.00074 0.00063 0.00137 0.74523 D1955 1.40812 -0.00002 0.00043 0.00041 0.00083 1.40895 D1956 0.80594 0.00000 0.00056 0.00034 0.00090 0.80684 D1957 1.47019 0.00000 0.00025 0.00011 0.00037 1.47056 D1958 -0.47379 0.00000 0.00070 0.00031 0.00101 -0.47278 D1959 0.19046 0.00000 0.00039 0.00009 0.00047 0.19094 D1960 -1.12888 0.00000 0.00038 0.00016 0.00054 -1.12834 D1961 -0.46463 0.00000 0.00007 -0.00006 0.00001 -0.46462 D1962 -0.82753 0.00000 0.00043 0.00007 0.00050 -0.82703 D1963 -0.16328 0.00000 0.00012 -0.00015 -0.00003 -0.16331 D1964 -1.56478 -0.00001 0.00055 0.00023 0.00077 -1.56401 D1965 -0.90053 -0.00001 0.00023 0.00001 0.00024 -0.90029 D1966 -1.54718 0.00000 -0.00007 -0.00024 -0.00031 -1.54749 D1967 -1.83190 0.00000 -0.00003 -0.00023 -0.00026 -1.83216 D1968 -0.95604 0.00000 -0.00001 -0.00020 -0.00021 -0.95625 D1969 0.19578 -0.00001 -0.00015 -0.00039 -0.00055 0.19524 D1970 0.87257 -0.00001 -0.00006 -0.00043 -0.00049 0.87208 D1971 -0.25953 0.00000 0.00012 -0.00002 0.00010 -0.25943 D1972 -0.54425 0.00000 0.00016 -0.00001 0.00015 -0.54410 D1973 0.33160 -0.00001 0.00018 0.00002 0.00020 0.33180 D1974 1.48343 -0.00001 0.00004 -0.00017 -0.00013 1.48330 D1975 2.16022 -0.00001 0.00013 -0.00020 -0.00008 2.16014 D1976 -1.31677 0.00000 0.00000 -0.00014 -0.00013 -1.31691 D1977 -1.60150 0.00000 0.00005 -0.00013 -0.00008 -1.60158 D1978 -0.72564 0.00000 0.00007 -0.00010 -0.00003 -0.72567 D1979 0.42619 -0.00001 -0.00008 -0.00029 -0.00037 0.42582 D1980 1.10298 -0.00001 0.00001 -0.00032 -0.00031 1.10266 D1981 0.78287 -0.00001 0.00057 -0.00031 0.00026 0.78312 D1982 0.49814 -0.00001 0.00061 -0.00030 0.00031 0.49845 D1983 1.37400 -0.00002 0.00063 -0.00027 0.00036 1.37436 D1984 2.52583 -0.00002 0.00049 -0.00046 0.00003 2.52585 D1985 -3.08057 -0.00002 0.00058 -0.00050 0.00008 -3.08049 D1986 0.28543 0.00000 -0.00005 -0.00007 -0.00013 0.28530 D1987 0.00071 0.00000 -0.00001 -0.00006 -0.00007 0.00063 D1988 0.87656 0.00000 0.00001 -0.00003 -0.00002 0.87654 D1989 2.02839 -0.00001 -0.00014 -0.00022 -0.00036 2.02803 D1990 2.70518 -0.00001 -0.00005 -0.00026 -0.00030 2.70487 D1991 -2.71409 -0.00003 0.00098 -0.00078 0.00020 -2.71389 D1992 -1.50012 -0.00001 0.00058 -0.00042 0.00016 -1.49996 D1993 -3.05539 0.00000 -0.00014 -0.00005 -0.00019 -3.05558 D1994 1.86926 0.00000 -0.00024 0.00039 0.00015 1.86940 D1995 -1.55676 -0.00002 0.00015 -0.00004 0.00011 -1.55665 D1996 0.76602 -0.00001 0.00001 -0.00016 -0.00015 0.76587 D1997 -3.13436 -0.00001 -0.00001 0.00021 0.00020 -3.13416 D1998 2.39290 -0.00001 0.00015 0.00025 0.00041 2.39331 D1999 1.55144 0.00000 0.00031 -0.00010 0.00021 1.55165 D2000 1.54825 -0.00001 0.00000 -0.00003 -0.00003 1.54821 D2001 0.00001 0.00000 -0.00010 -0.00021 -0.00031 -0.00030 D2002 2.38281 0.00000 -0.00012 0.00016 0.00004 2.38285 D2003 1.62689 0.00001 0.00004 0.00021 0.00025 1.62714 D2004 0.78542 0.00001 0.00020 -0.00015 0.00005 0.78548 D2005 0.78224 0.00001 -0.00011 -0.00008 -0.00019 0.78204 D2006 -2.38293 0.00000 -0.00005 -0.00023 -0.00029 -2.38322 D2007 -0.00012 0.00001 -0.00007 0.00013 0.00006 -0.00006 D2008 -0.75605 0.00001 0.00009 0.00018 0.00027 -0.75578 D2009 -1.59751 0.00001 0.00024 -0.00017 0.00007 -1.59744 D2010 -1.60070 0.00001 -0.00006 -0.00011 -0.00017 -1.60087 D2011 -1.62775 0.00000 -0.00013 -0.00034 -0.00047 -1.62822 D2012 0.75505 0.00000 -0.00014 0.00003 -0.00012 0.75493 D2013 -0.00087 0.00000 0.00002 0.00008 0.00009 -0.00078 D2014 -0.84234 0.00000 0.00017 -0.00028 -0.00010 -0.84244 D2015 -0.84553 0.00000 -0.00014 -0.00021 -0.00035 -0.84588 D2016 -0.78577 0.00000 -0.00036 -0.00030 -0.00066 -0.78643 D2017 1.59703 0.00001 -0.00038 0.00007 -0.00031 1.59672 D2018 0.84111 0.00001 -0.00022 0.00012 -0.00010 0.84101 D2019 -0.00035 0.00001 -0.00006 -0.00024 -0.00030 -0.00065 D2020 -0.00354 0.00001 -0.00037 -0.00017 -0.00054 -0.00408 D2021 -0.78331 0.00000 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D2866 -0.97289 -0.00001 -0.00091 0.00012 -0.00079 -0.97368 D2867 1.88361 -0.00001 -0.00106 0.00030 -0.00076 1.88285 D2868 1.23370 -0.00001 -0.00129 0.00019 -0.00110 1.23259 D2869 -0.00486 0.00000 -0.00075 -0.00018 -0.00093 -0.00579 D2870 0.17963 -0.00001 -0.00093 0.00016 -0.00078 0.17885 D2871 1.78538 -0.00001 -0.00015 0.00006 -0.00009 1.78528 D2872 0.18993 0.00000 0.00032 0.00048 0.00080 0.19072 D2873 -0.47592 0.00001 0.00067 0.00072 0.00139 -0.47453 D2874 1.47200 0.00000 0.00012 0.00007 0.00019 1.47219 D2875 0.80615 0.00000 0.00046 0.00032 0.00078 0.80693 D2876 -0.16157 0.00000 0.00001 -0.00005 -0.00004 -0.16161 D2877 -0.82741 0.00000 0.00036 0.00020 0.00055 -0.82686 D2878 -0.46400 0.00001 0.00029 0.00022 0.00051 -0.46348 D2879 -1.12984 0.00001 0.00064 0.00047 0.00111 -1.12874 D2880 -0.89861 0.00000 0.00039 0.00014 0.00053 -0.89808 D2881 -1.56446 0.00001 0.00074 0.00039 0.00113 -1.56333 D2882 1.78785 0.00000 0.00022 -0.00001 0.00021 1.78807 D2883 1.12201 0.00001 0.00057 0.00024 0.00081 1.12281 D2884 -1.50136 0.00001 0.00003 -0.00011 -0.00008 -1.50144 D2885 0.00041 0.00000 -0.00004 0.00008 0.00004 0.00045 D2886 0.78449 0.00000 -0.00033 0.00004 -0.00030 0.78420 D2887 1.62850 0.00000 -0.00020 0.00012 -0.00008 1.62841 D2888 0.78664 -0.00001 -0.00002 0.00007 0.00004 0.78668 D2889 2.38333 0.00000 -0.00024 0.00009 -0.00015 2.38318 D2890 -0.78632 0.00000 -0.00013 0.00011 -0.00003 -0.78635 D2891 -0.00224 0.00000 -0.00043 0.00007 -0.00036 -0.00260 D2892 0.84177 0.00000 -0.00030 0.00015 -0.00015 0.84161 D2893 -0.00009 -0.00001 -0.00012 0.00010 -0.00003 -0.00012 D2894 1.59660 0.00000 -0.00034 0.00012 -0.00022 1.59638 D2895 -1.62743 0.00000 -0.00019 -0.00018 -0.00037 -1.62781 D2896 -0.84335 0.00000 -0.00049 -0.00022 -0.00071 -0.84406 D2897 0.00066 0.00000 -0.00035 -0.00014 -0.00050 0.00016 D2898 -0.84120 -0.00001 -0.00018 -0.00019 -0.00037 -0.84157 D2899 0.75549 0.00000 -0.00039 -0.00017 -0.00057 0.75493 D2900 -0.78306 0.00000 0.00012 0.00009 0.00021 -0.78284 D2901 0.00103 0.00000 -0.00017 0.00005 -0.00012 0.00091 D2902 0.84503 0.00000 -0.00004 0.00013 0.00009 0.84512 D2903 0.00317 0.00000 0.00014 0.00008 0.00022 0.00339 D2904 1.59987 0.00000 -0.00008 0.00010 0.00002 1.59989 D2905 -2.38305 0.00001 -0.00014 -0.00014 -0.00028 -2.38333 D2906 -1.59897 0.00000 -0.00043 -0.00018 -0.00062 -1.59958 D2907 -0.75497 0.00001 -0.00030 -0.00010 -0.00040 -0.75537 D2908 -1.59682 0.00000 -0.00013 -0.00015 -0.00028 -1.59710 D2909 -0.00013 0.00000 -0.00034 -0.00013 -0.00047 -0.00060 D2910 -0.18808 0.00000 -0.00035 -0.00028 -0.00063 -0.18872 D2911 -1.46958 0.00000 -0.00023 -0.00012 -0.00035 -1.46993 D2912 0.90302 0.00000 -0.00043 -0.00027 -0.00070 0.90232 D2913 0.46659 0.00000 -0.00033 -0.00019 -0.00052 0.46607 D2914 0.16433 0.00000 -0.00016 0.00003 -0.00013 0.16420 D2915 -1.78581 -0.00001 0.00004 -0.00005 -0.00001 -1.78582 D2916 0.47627 -0.00001 -0.00022 -0.00038 -0.00060 0.47567 D2917 -0.80523 -0.00001 -0.00010 -0.00022 -0.00032 -0.80555 D2918 1.56738 -0.00001 -0.00030 -0.00037 -0.00067 1.56671 D2919 1.13094 -0.00001 -0.00020 -0.00029 -0.00049 1.13046 D2920 0.82868 -0.00001 -0.00002 -0.00008 -0.00010 0.82858 D2921 -1.12146 -0.00001 0.00017 -0.00015 0.00002 -1.12144 D2922 1.57196 0.00001 -0.00007 0.00002 -0.00005 1.57191 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004339 0.001800 NO RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.500920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.152506 2.354726 -3.469477 2 34 0 -1.423344 2.374714 -4.154555 3 48 0 -1.467984 4.601040 -2.445587 4 48 0 -1.241735 0.091839 -2.632130 5 34 0 -4.299397 4.895881 -2.603115 6 34 0 -5.453308 0.096938 -2.772492 7 48 0 -4.147242 4.197983 -0.008922 8 48 0 -4.925840 0.001217 0.005382 9 34 0 -1.416436 4.780794 0.356098 10 34 0 -2.089359 -0.000026 0.009170 11 48 0 -1.234242 2.246331 1.401876 12 34 0 -5.449093 2.358501 1.478568 13 48 0 -4.141505 1.828315 3.777490 14 34 0 -5.449383 -2.452750 1.308756 15 34 0 -1.409599 2.416014 4.137607 16 48 0 -1.234278 -2.338907 1.242316 17 48 0 -1.455956 -0.181238 5.208444 18 34 0 -1.412758 -2.697174 3.961226 19 34 0 -4.286283 -0.192131 5.545952 20 48 0 -4.142497 -2.084128 3.639797 21 48 0 -4.148012 -4.187433 -0.298978 22 34 0 -1.416559 -4.792994 0.023896 23 48 0 -1.468817 -4.419188 -2.757196 24 34 0 -4.299894 -4.705982 -2.933777 25 48 0 -4.153387 -2.109773 -3.620814 26 34 0 -1.424297 -2.079881 -4.307279 27 48 0 1.540218 2.605813 -3.856665 28 34 0 4.356667 2.495671 -4.236726 29 48 0 4.231018 4.260367 -2.270538 30 48 0 4.552912 0.098868 -2.872923 31 34 0 1.347543 5.112277 -2.728045 32 34 0 1.548522 0.090134 -2.606314 33 48 0 1.546697 4.655601 -0.013899 34 48 0 2.238322 0.000961 0.000080 35 34 0 4.360020 4.909948 0.289996 36 34 0 5.036929 -0.000075 -0.003581 37 48 0 4.553511 2.444882 1.521269 38 34 0 1.553411 2.215937 1.379857 39 48 0 1.545727 2.038427 4.184554 40 34 0 1.554326 -2.306022 1.222223 41 34 0 4.362408 2.419649 4.276733 42 48 0 4.555530 -2.545446 1.346918 43 48 0 4.236142 -0.167051 4.814967 44 34 0 4.365050 -2.710272 4.098152 45 34 0 1.358130 -0.202517 5.780954 46 48 0 1.547613 -2.324407 4.030919 47 48 0 1.543925 -4.644088 -0.335232 48 34 0 4.359769 -4.919025 -0.054509 49 48 0 4.231582 -4.092175 -2.562816 50 34 0 1.345316 -4.910960 -3.070418 51 48 0 1.538648 -2.333174 -4.026620 52 34 0 4.355249 -2.195744 -4.401506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055674 0.0049765 0.0049733 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.6341490988 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94756138 A.U. after 9 cycles Convg = 0.7590D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65902. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000045095 -0.000015686 0.000043033 2 34 -0.000123927 0.000145285 0.000131127 3 48 -0.000067376 -0.000005666 -0.000128169 4 48 -0.000031270 -0.000224697 0.000166567 5 34 0.000202602 0.000118886 0.000046675 6 34 0.000036680 0.000220488 -0.000090744 7 48 -0.000136235 -0.000078080 -0.000056547 8 48 -0.000024799 -0.000106825 0.000071735 9 34 -0.000095805 -0.000036078 -0.000017575 10 34 -0.000025796 0.000052714 -0.000094949 11 48 -0.000157193 -0.000102818 -0.000006948 12 34 0.000008727 -0.000151327 0.000054416 13 48 0.000081762 0.000046745 0.000058227 14 34 -0.000087034 0.000084467 0.000004927 15 34 0.000075982 0.000274705 -0.000155249 16 48 0.000289411 -0.000099085 -0.000005424 17 48 -0.000046531 -0.000121026 -0.000212302 18 34 -0.000046476 -0.000019909 0.000015588 19 34 0.000005611 -0.000014828 0.000025119 20 48 0.000035106 0.000086316 0.000041615 21 48 0.000057331 -0.000083536 -0.000066309 22 34 -0.000062297 0.000040922 -0.000080740 23 48 -0.000065917 -0.000043934 -0.000183421 24 34 0.000028695 0.000043250 0.000049207 25 48 -0.000021960 0.000001300 -0.000027214 26 34 0.000071719 -0.000032826 0.000090965 27 48 -0.000074273 -0.000012310 0.000006018 28 34 -0.000018541 0.000090042 0.000015504 29 48 -0.000122257 -0.000107285 -0.000013862 30 48 -0.000107564 -0.000331815 -0.000061701 31 34 0.000239098 0.000363009 0.000122738 32 34 0.000018021 -0.000090679 -0.000194558 33 48 -0.000021126 -0.000184046 -0.000218792 34 48 -0.000033407 0.000105743 0.000250016 35 34 0.000117912 -0.000064427 0.000074065 36 34 0.000111130 0.000200716 0.000017155 37 48 -0.000048319 0.000030059 0.000032046 38 34 -0.000133236 -0.000037983 0.000028646 39 48 -0.000003848 0.000000188 0.000081290 40 34 0.000029077 -0.000077028 -0.000015943 41 34 0.000040067 0.000026823 0.000016294 42 48 0.000005576 -0.000044526 -0.000041312 43 48 -0.000021872 0.000060278 0.000007823 44 34 -0.000048543 -0.000020565 -0.000022804 45 34 0.000082332 0.000044160 0.000039329 46 48 0.000054769 0.000027251 0.000032015 47 48 -0.000015730 0.000056963 0.000004606 48 34 0.000073118 0.000152275 0.000068218 49 48 -0.000051558 -0.000047461 -0.000035759 50 34 -0.000027090 -0.000073327 0.000140041 51 48 0.000004988 -0.000046239 0.000031784 52 34 0.000005171 0.000001428 -0.000036469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363009 RMS 0.000100728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138166 RMS 0.000009472 Search for a local minimum. Step number 66 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 DE= -1.47D-05 DEPred=-3.50D-06 R= 4.19D+00 SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.2613D+00 1.1382D-01 Trust test= 4.19D+00 RLast= 3.79D-02 DXMaxT set to 7.50D-01 ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00078 0.00222 0.00338 0.00378 0.00579 Eigenvalues --- 0.00801 0.00867 0.00963 0.01102 0.01191 Eigenvalues --- 0.01284 0.01299 0.01397 0.01457 0.01528 Eigenvalues --- 0.01623 0.01683 0.01747 0.01814 0.01861 Eigenvalues --- 0.01885 0.01970 0.02043 0.02076 0.02237 Eigenvalues --- 0.02250 0.02264 0.02288 0.02346 0.02433 Eigenvalues --- 0.02513 0.02571 0.02625 0.02668 0.02708 Eigenvalues --- 0.02744 0.02867 0.02900 0.02971 0.03023 Eigenvalues --- 0.03147 0.03174 0.03380 0.03451 0.03497 Eigenvalues --- 0.03524 0.03537 0.03571 0.03704 0.03742 Eigenvalues --- 0.03776 0.03828 0.03865 0.04006 0.04128 Eigenvalues --- 0.04327 0.04491 0.04547 0.04636 0.04707 Eigenvalues --- 0.04759 0.04821 0.05014 0.05069 0.05152 Eigenvalues --- 0.05268 0.05472 0.05665 0.05785 0.05864 Eigenvalues --- 0.05957 0.06183 0.06329 0.06549 0.06637 Eigenvalues --- 0.06960 0.07536 0.07591 0.08395 0.09270 Eigenvalues --- 0.09986 0.10723 0.11739 0.12097 0.12557 Eigenvalues --- 0.13092 0.13388 0.13999 0.14281 0.14401 Eigenvalues --- 0.14688 0.14749 0.15188 0.15733 0.15972 Eigenvalues --- 0.16258 0.16494 0.16549 0.16876 0.17321 Eigenvalues --- 0.17346 0.17964 0.18255 0.18782 0.18806 Eigenvalues --- 0.19118 0.19298 0.19824 0.20296 0.20349 Eigenvalues --- 0.20860 0.20936 0.21160 0.21753 0.21811 Eigenvalues --- 0.21956 0.22162 0.22511 0.22783 0.22916 Eigenvalues --- 0.23737 0.24031 0.24255 0.24463 0.24567 Eigenvalues --- 0.24699 0.25258 0.25390 0.26028 0.26383 Eigenvalues --- 0.26540 0.26631 0.26673 0.27119 0.27669 Eigenvalues --- 0.28204 0.28449 0.28943 0.29007 0.29322 Eigenvalues --- 0.29508 0.29652 0.29901 0.30747 0.30785 Eigenvalues --- 0.31121 0.31938 0.33743 0.34402 0.47668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.16313602D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.93618 -2.92086 0.99985 0.04718 -0.06234 Iteration 1 RMS(Cart)= 0.00032654 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31751 0.00003 0.00100 0.00004 0.00105 5.31856 R2 6.89192 -0.00004 -0.00378 -0.00096 -0.00475 6.88717 R3 7.14466 -0.00001 0.00026 -0.00011 0.00015 7.14482 R4 5.08109 0.00008 0.00049 0.00050 0.00100 5.08209 R5 5.09717 0.00005 -0.00075 0.00030 -0.00045 5.09672 R6 7.40933 -0.00004 -0.00409 0.00001 -0.00408 7.40525 R7 8.06444 -0.00002 -0.00145 0.00009 -0.00136 8.06308 R8 8.44153 0.00000 0.00030 -0.00037 -0.00007 8.44145 R9 5.30441 0.00003 0.00000 -0.00004 -0.00004 5.30437 R10 5.19667 -0.00009 -0.00097 -0.00025 -0.00122 5.19546 R11 5.64546 -0.00004 -0.00218 -0.00029 -0.00246 5.64300 R12 8.53915 -0.00002 -0.00113 -0.00014 -0.00127 8.53788 R13 6.88603 -0.00002 -0.00199 0.00004 -0.00196 6.88407 R14 5.30620 -0.00005 -0.00128 -0.00036 -0.00165 5.30455 R15 8.53568 -0.00003 -0.00214 -0.00011 -0.00225 8.53343 R16 7.32408 0.00002 0.00022 0.00018 0.00040 7.32448 R17 5.43385 0.00001 0.00149 0.00008 0.00157 5.43542 R18 7.31995 -0.00002 0.00242 -0.00010 0.00232 7.32227 R19 8.56388 0.00002 0.00258 0.00116 0.00374 8.56763 R20 5.24492 0.00003 -0.00092 0.00003 -0.00089 5.24403 R21 8.64229 0.00000 -0.00148 -0.00039 -0.00187 8.64042 R22 8.64328 0.00000 -0.00154 -0.00039 -0.00194 8.64135 R23 8.53867 0.00000 -0.00042 0.00046 0.00004 8.53871 R24 7.14664 0.00001 0.00157 -0.00029 0.00128 7.14792 R25 5.19445 -0.00004 -0.00029 0.00024 -0.00005 5.19440 R26 7.45396 -0.00002 -0.00210 -0.00023 -0.00232 7.45164 R27 5.27305 -0.00005 0.00024 -0.00054 -0.00030 5.27274 R28 8.24743 0.00000 0.00240 0.00120 0.00360 8.25103 R29 7.45324 -0.00001 0.00062 -0.00015 0.00047 7.45372 R30 5.08475 -0.00011 -0.00014 -0.00030 -0.00044 5.08431 R31 5.34628 -0.00009 -0.00146 -0.00021 -0.00167 5.34461 R32 5.09842 0.00000 0.00040 -0.00004 0.00036 5.09877 R33 8.06611 -0.00001 -0.00154 0.00038 -0.00116 8.06496 R34 5.32159 -0.00002 -0.00106 -0.00036 -0.00142 5.32017 R35 7.14228 0.00000 -0.00064 -0.00035 -0.00100 7.14128 R36 5.10266 -0.00006 -0.00124 0.00006 -0.00118 5.10148 R37 8.44102 0.00001 -0.00065 -0.00056 -0.00121 8.43981 R38 5.36018 -0.00002 0.00171 -0.00021 0.00151 5.36169 R39 8.58082 -0.00002 0.00033 0.00034 0.00066 8.58148 R40 5.34524 -0.00001 -0.00006 0.00012 0.00005 5.34529 R41 8.05792 0.00001 0.00067 0.00062 0.00129 8.05920 R42 5.34323 0.00005 0.00085 0.00047 0.00132 5.34454 R43 8.58398 -0.00002 -0.00023 0.00027 0.00004 8.58402 R44 8.05548 0.00001 0.00138 0.00100 0.00239 8.05787 R45 8.07124 -0.00002 -0.00166 -0.00014 -0.00180 8.06944 R46 8.06235 -0.00001 -0.00092 0.00011 -0.00080 8.06155 R47 5.19257 -0.00002 -0.00085 0.00042 -0.00044 5.19213 R48 5.24955 0.00000 -0.00075 0.00002 -0.00073 5.24883 R49 5.25132 -0.00002 -0.00172 -0.00008 -0.00180 5.24952 R50 7.13868 0.00001 0.00380 0.00024 0.00404 7.14272 R51 5.19031 0.00014 0.00032 0.00026 0.00057 5.19088 R52 8.67009 -0.00003 -0.00366 -0.00130 -0.00496 8.66512 R53 8.54194 0.00001 -0.00104 -0.00003 -0.00107 8.54087 R54 7.45008 0.00001 -0.00117 -0.00035 -0.00152 7.44856 R55 8.25129 0.00001 0.00349 0.00095 0.00444 8.25574 R56 5.26838 0.00002 0.00108 0.00008 0.00115 5.26953 R57 7.44340 0.00002 0.00187 -0.00036 0.00151 7.44491 R58 5.09733 0.00004 0.00038 -0.00008 0.00030 5.09763 R59 5.32433 -0.00005 -0.00052 -0.00052 -0.00104 5.32329 R60 6.89118 -0.00003 0.00023 -0.00097 -0.00074 6.89044 R61 5.08144 -0.00001 -0.00137 0.00072 -0.00065 5.08078 R62 7.39802 0.00000 0.00083 0.00138 0.00221 7.40023 R63 5.09792 0.00000 -0.00050 -0.00006 -0.00056 5.09735 R64 5.10138 -0.00003 -0.00118 -0.00026 -0.00144 5.09995 R65 5.30961 -0.00007 -0.00048 0.00029 -0.00020 5.30942 R66 8.54249 0.00000 -0.00244 -0.00028 -0.00272 8.53977 R67 5.19337 -0.00001 0.00009 -0.00014 -0.00005 5.19333 R68 7.13871 0.00001 0.00335 -0.00001 0.00334 7.14205 R69 7.14169 0.00001 0.00216 -0.00033 0.00182 7.14351 R70 5.18912 0.00005 0.00037 0.00045 0.00081 5.18993 R71 8.53074 0.00003 -0.00019 0.00060 0.00041 8.53116 R72 8.25382 0.00001 0.00291 0.00072 0.00363 8.25745 R73 5.27020 0.00001 0.00143 -0.00024 0.00118 5.27138 R74 7.44356 0.00001 0.00015 -0.00057 -0.00042 7.44314 R75 7.44488 0.00003 0.00218 -0.00036 0.00182 7.44670 R76 5.30719 0.00001 -0.00018 0.00029 0.00011 5.30730 R77 6.89145 -0.00002 -0.00155 -0.00130 -0.00286 6.88860 R78 7.31530 0.00003 0.00281 0.00029 0.00310 7.31841 R79 5.42694 0.00005 0.00201 0.00030 0.00231 5.42924 R80 7.31916 0.00003 0.00054 -0.00061 -0.00007 7.31909 R81 5.32173 0.00000 0.00032 -0.00013 0.00020 5.32192 R82 5.08254 0.00000 -0.00056 0.00050 -0.00006 5.08248 R83 8.43798 0.00001 0.00131 -0.00062 0.00070 8.43867 R84 5.32212 -0.00001 -0.00021 -0.00045 -0.00067 5.32145 R85 6.88510 0.00002 0.00055 0.00024 0.00079 6.88589 R86 5.08267 -0.00003 -0.00046 0.00071 0.00025 5.08292 R87 7.40409 -0.00002 -0.00142 0.00099 -0.00043 7.40365 R88 5.30368 0.00002 -0.00129 -0.00006 -0.00135 5.30233 R89 6.88808 -0.00002 0.00080 0.00052 0.00133 6.88941 R90 5.30374 0.00001 -0.00035 0.00031 -0.00005 5.30369 R91 7.31720 0.00004 0.00323 0.00022 0.00345 7.32065 R92 5.43088 0.00005 0.00291 0.00043 0.00335 5.43423 R93 7.32077 0.00002 0.00213 0.00013 0.00226 7.32303 R94 5.08255 0.00000 -0.00158 0.00039 -0.00119 5.08136 R95 5.31818 0.00004 0.00089 -0.00001 0.00089 5.31907 R96 5.37459 0.00000 0.00025 0.00017 0.00042 5.37501 R97 6.67952 -0.00001 -0.00180 0.00005 -0.00175 6.67777 R98 7.63619 -0.00003 -0.00037 -0.00002 -0.00039 7.63580 R99 5.20731 0.00005 -0.00059 0.00051 -0.00008 5.20722 R100 5.30878 -0.00003 0.00014 -0.00010 0.00004 5.30882 R101 8.23030 0.00000 0.00077 0.00048 0.00125 8.23154 R102 8.89318 -0.00001 -0.00058 0.00032 -0.00026 8.89293 R103 9.33886 -0.00003 -0.00008 0.00020 0.00013 9.33898 R104 4.99826 0.00000 -0.00019 0.00010 -0.00009 4.99817 R105 5.22438 -0.00006 -0.00139 -0.00025 -0.00164 5.22274 R106 7.96930 -0.00001 -0.00050 0.00041 -0.00009 7.96921 R107 5.74722 -0.00003 -0.00422 -0.00022 -0.00444 5.74278 R108 6.66894 0.00003 -0.00008 0.00060 0.00052 6.66946 R109 4.99793 0.00003 0.00082 0.00048 0.00130 4.99923 R110 7.96779 0.00002 0.00122 0.00048 0.00170 7.96949 R111 5.69981 0.00004 -0.00112 0.00052 -0.00060 5.69921 R112 6.97436 0.00003 -0.00261 -0.00054 -0.00316 6.97120 R113 5.50205 0.00009 0.00215 0.00080 0.00294 5.50500 R114 9.41317 0.00003 0.00055 0.00104 0.00159 9.41476 R115 9.41066 0.00004 0.00125 0.00100 0.00225 9.41290 R116 7.96476 0.00001 0.00144 0.00072 0.00216 7.96692 R117 7.63684 -0.00001 -0.00119 0.00025 -0.00094 7.63590 R118 5.22361 0.00000 -0.00099 -0.00021 -0.00120 5.22241 R119 5.21469 -0.00014 -0.00163 -0.00048 -0.00210 5.21258 R120 5.09773 0.00004 0.00070 0.00007 0.00078 5.09851 R121 5.30801 -0.00001 -0.00163 0.00077 -0.00086 5.30715 R122 8.89261 0.00001 -0.00086 0.00054 -0.00032 8.89228 R123 5.36889 0.00005 0.00051 -0.00011 0.00040 5.36929 R124 7.62592 0.00003 -0.00045 -0.00037 -0.00082 7.62510 R125 5.30961 0.00002 -0.00057 0.00026 -0.00031 5.30930 R126 9.34920 0.00002 -0.00297 -0.00021 -0.00317 9.34603 R127 5.28861 0.00001 -0.00063 -0.00112 -0.00176 5.28685 R128 6.98096 0.00000 -0.00010 -0.00135 -0.00145 6.97951 R129 5.09841 -0.00003 0.00028 -0.00001 0.00027 5.09868 R130 8.89191 0.00001 0.00109 0.00070 0.00179 8.89371 R131 5.10004 -0.00003 -0.00029 -0.00026 -0.00054 5.09950 R132 6.98627 -0.00001 -0.00076 -0.00153 -0.00229 6.98398 R133 8.89017 0.00000 0.00011 0.00059 0.00070 8.89087 R134 8.89800 0.00000 -0.00111 0.00036 -0.00075 8.89725 R135 8.89418 0.00001 -0.00100 0.00043 -0.00056 8.89361 R136 5.21990 0.00005 -0.00121 0.00057 -0.00064 5.21926 R137 5.52132 -0.00002 0.00046 0.00046 0.00092 5.52224 R138 5.52062 -0.00003 -0.00040 0.00066 0.00025 5.52087 R139 7.63062 0.00002 0.00150 -0.00041 0.00110 7.63172 R140 5.21980 0.00003 0.00010 0.00026 0.00036 5.22016 R141 9.43611 -0.00001 0.00052 0.00024 0.00076 9.43687 R142 7.96635 0.00002 0.00082 0.00040 0.00122 7.96757 R143 5.31073 0.00003 -0.00096 0.00031 -0.00064 5.31009 R144 5.37411 0.00002 -0.00008 -0.00001 -0.00009 5.37402 R145 6.68116 0.00001 -0.00138 -0.00014 -0.00152 6.67964 R146 5.21150 0.00000 -0.00008 0.00002 -0.00006 5.21145 R147 8.24967 -0.00001 -0.00225 -0.00036 -0.00261 8.24706 R148 5.30779 0.00002 -0.00046 0.00069 0.00024 5.30803 R149 5.30886 0.00002 -0.00036 0.00019 -0.00018 5.30868 R150 4.99855 0.00001 0.00003 0.00011 0.00014 4.99869 R151 7.96966 0.00000 -0.00013 0.00035 0.00021 7.96987 R152 5.22082 -0.00001 0.00035 0.00036 0.00071 5.22153 R153 7.62951 0.00001 0.00293 0.00015 0.00308 7.63259 R154 7.63030 0.00000 -0.00032 -0.00033 -0.00065 7.62966 R155 5.22201 -0.00003 -0.00082 -0.00006 -0.00088 5.22113 R156 7.96903 0.00002 -0.00065 0.00010 -0.00055 7.96848 R157 4.99918 0.00001 -0.00012 0.00009 -0.00002 4.99915 R158 6.68042 0.00000 -0.00117 -0.00023 -0.00141 6.67901 R159 5.37539 0.00000 -0.00044 0.00009 -0.00035 5.37504 R160 5.20994 0.00003 -0.00032 0.00001 -0.00032 5.20962 R161 9.34301 0.00001 -0.00152 0.00015 -0.00137 9.34164 R162 5.37273 0.00002 0.00028 0.00009 0.00037 5.37310 R163 6.67858 0.00000 -0.00209 0.00017 -0.00192 6.67666 R164 5.20684 0.00004 -0.00066 0.00018 -0.00049 5.20636 R165 8.22990 0.00003 0.00024 0.00069 0.00094 8.23084 R166 4.99679 0.00007 0.00012 0.00032 0.00044 4.99723 R167 6.67817 0.00000 -0.00210 0.00033 -0.00178 6.67639 R168 4.99707 0.00001 0.00047 0.00041 0.00087 4.99795 R169 5.20848 -0.00001 -0.00016 0.00024 0.00008 5.20856 R170 5.37582 -0.00002 -0.00085 -0.00010 -0.00095 5.37487 A1 1.69584 0.00001 0.00072 0.00000 0.00072 1.69656 A2 2.13719 -0.00001 -0.00004 0.00003 0.00000 2.13719 A3 1.78262 0.00001 0.00069 0.00015 0.00084 1.78346 A4 1.95834 -0.00001 0.00047 0.00019 0.00066 1.95900 A5 1.56984 -0.00001 -0.00012 -0.00008 -0.00020 1.56964 A6 0.88621 0.00000 0.00047 -0.00014 0.00033 0.88654 A7 2.49477 -0.00001 0.00047 0.00018 0.00065 2.49542 A8 1.81777 0.00000 0.00055 0.00022 0.00077 1.81854 A9 2.24622 0.00000 0.00036 0.00009 0.00044 2.24666 A10 2.13691 0.00000 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0.00003 -1.38957 D1900 -1.55244 0.00000 -0.00021 -0.00013 -0.00034 -1.55278 D1901 -1.04779 0.00000 0.00013 -0.00017 -0.00004 -1.04783 D1902 -1.76144 0.00000 -0.00013 -0.00003 -0.00016 -1.76160 D1903 -0.57366 0.00000 0.00022 0.00004 0.00026 -0.57340 D1904 3.10877 0.00000 -0.00017 0.00002 -0.00014 3.10862 D1905 -2.91486 0.00000 -0.00001 0.00003 0.00003 -2.91483 D1906 -1.73352 -0.00001 -0.00005 -0.00012 -0.00017 -1.73369 D1907 -1.22887 -0.00001 0.00029 -0.00016 0.00012 -1.22874 D1908 -1.94252 -0.00001 0.00003 -0.00002 0.00001 -1.94251 D1909 -0.75474 -0.00001 0.00038 0.00005 0.00043 -0.75431 D1910 2.92769 -0.00001 -0.00001 0.00003 0.00003 2.92771 D1911 -3.09594 -0.00001 0.00015 0.00004 0.00020 -3.09574 D1912 -0.47540 0.00000 -0.00017 -0.00023 -0.00040 -0.47580 D1913 0.02925 -0.00001 0.00017 -0.00028 -0.00010 0.02915 D1914 -0.68440 0.00000 -0.00008 -0.00014 -0.00022 -0.68462 D1915 0.50337 0.00000 0.00027 -0.00007 0.00020 0.50358 D1916 -2.09738 0.00000 -0.00012 -0.00008 -0.00020 -2.09758 D1917 -1.83782 0.00000 0.00004 -0.00007 -0.00003 -1.83785 D1918 0.45948 0.00000 -0.00022 -0.00028 -0.00051 0.45898 D1919 0.96414 0.00000 0.00012 -0.00033 -0.00021 0.96393 D1920 0.25049 0.00000 -0.00014 -0.00019 -0.00032 0.25016 D1921 1.43826 0.00000 0.00021 -0.00012 0.00009 1.43836 D1922 -1.16249 0.00000 -0.00018 -0.00013 -0.00031 -1.16280 D1923 -0.90293 0.00000 -0.00001 -0.00012 -0.00014 -0.90307 D1924 -0.95332 0.00000 -0.00007 0.00008 0.00001 -0.95331 D1925 0.23806 0.00000 -0.00084 0.00009 -0.00075 0.23731 D1926 -0.47863 -0.00001 -0.00012 0.00009 -0.00003 -0.47866 D1927 0.02610 0.00000 0.00027 0.00019 0.00047 0.02656 D1928 1.38903 0.00000 0.00008 0.00001 0.00009 1.38913 D1929 1.64690 0.00000 -0.00011 -0.00004 -0.00015 1.64675 D1930 -0.50277 0.00000 -0.00003 -0.00014 -0.00018 -0.50294 D1931 0.68862 -0.00001 -0.00080 -0.00014 -0.00094 0.68768 D1932 -0.02807 -0.00001 -0.00008 -0.00013 -0.00022 -0.02829 D1933 0.47666 0.00000 0.00031 -0.00003 0.00028 0.47694 D1934 1.83959 0.00000 0.00012 -0.00021 -0.00009 1.83950 D1935 2.09746 0.00000 -0.00007 -0.00026 -0.00033 2.09712 D1936 -1.44014 0.00000 0.00008 0.00011 0.00019 -1.43995 D1937 -0.24876 -0.00001 -0.00068 0.00012 -0.00057 -0.24933 D1938 -0.96545 -0.00001 0.00003 0.00012 0.00015 -0.96530 D1939 -0.46072 0.00000 0.00043 0.00023 0.00065 -0.46007 D1940 0.90222 0.00000 0.00024 0.00004 0.00028 0.90249 D1941 1.16008 0.00000 0.00004 -0.00001 0.00004 1.16012 D1942 0.57343 0.00000 -0.00024 -0.00008 -0.00032 0.57312 D1943 1.76481 -0.00001 -0.00100 -0.00008 -0.00108 1.76374 D1944 1.04813 -0.00001 -0.00029 -0.00007 -0.00036 1.04777 D1945 1.55285 0.00000 0.00011 0.00003 0.00014 1.55300 D1946 2.91579 0.00000 -0.00008 -0.00015 -0.00023 2.91556 D1947 -3.10953 0.00000 -0.00028 -0.00020 -0.00048 -3.11000 D1948 0.75252 -0.00001 -0.00021 0.00002 -0.00019 0.75233 D1949 1.94390 -0.00001 -0.00097 0.00002 -0.00095 1.94295 D1950 1.22721 -0.00001 -0.00026 0.00002 -0.00023 1.22698 D1951 1.73194 -0.00001 0.00013 0.00013 0.00026 1.73221 D1952 3.09488 -0.00001 -0.00005 -0.00005 -0.00011 3.09477 D1953 -2.93044 0.00000 -0.00025 -0.00010 -0.00035 -2.93079 D1954 0.74523 -0.00002 0.00136 -0.00012 0.00124 0.74647 D1955 1.40895 -0.00002 0.00089 -0.00010 0.00079 1.40974 D1956 0.80684 -0.00001 0.00080 -0.00013 0.00066 0.80750 D1957 1.47056 0.00000 0.00033 -0.00011 0.00022 1.47078 D1958 -0.47278 0.00000 0.00079 -0.00008 0.00071 -0.47207 D1959 0.19094 0.00000 0.00032 -0.00005 0.00027 0.19120 D1960 -1.12834 -0.00001 0.00030 0.00003 0.00033 -1.12801 D1961 -0.46462 0.00000 -0.00018 0.00005 -0.00012 -0.46474 D1962 -0.82703 -0.00001 0.00035 -0.00025 0.00010 -0.82693 D1963 -0.16331 0.00000 -0.00013 -0.00022 -0.00035 -0.16365 D1964 -1.56401 -0.00001 0.00058 -0.00009 0.00048 -1.56352 D1965 -0.90029 0.00000 0.00010 -0.00007 0.00003 -0.90025 D1966 -1.54749 0.00000 -0.00057 -0.00009 -0.00066 -1.54815 D1967 -1.83216 0.00000 -0.00055 0.00008 -0.00047 -1.83263 D1968 -0.95625 0.00000 -0.00049 -0.00004 -0.00053 -0.95678 D1969 0.19524 -0.00001 -0.00090 -0.00027 -0.00117 0.19407 D1970 0.87208 0.00000 -0.00074 -0.00025 -0.00099 0.87109 D1971 -0.25943 0.00000 -0.00017 -0.00011 -0.00028 -0.25971 D1972 -0.54410 0.00000 -0.00015 0.00007 -0.00008 -0.54419 D1973 0.33180 0.00000 -0.00009 -0.00005 -0.00014 0.33167 D1974 1.48330 -0.00001 -0.00050 -0.00028 -0.00078 1.48251 D1975 2.16014 -0.00001 -0.00034 -0.00026 -0.00061 2.15953 D1976 -1.31691 0.00000 -0.00029 -0.00007 -0.00036 -1.31726 D1977 -1.60158 0.00000 -0.00027 0.00011 -0.00016 -1.60174 D1978 -0.72567 0.00000 -0.00021 -0.00001 -0.00022 -0.72589 D1979 0.42582 -0.00001 -0.00062 -0.00024 -0.00086 0.42496 D1980 1.10266 -0.00001 -0.00046 -0.00022 -0.00069 1.10198 D1981 0.78312 -0.00001 -0.00053 -0.00018 -0.00071 0.78242 D1982 0.49845 -0.00002 -0.00051 -0.00001 -0.00052 0.49794 D1983 1.37436 -0.00002 -0.00045 -0.00012 -0.00057 1.37379 D1984 2.52585 -0.00003 -0.00086 -0.00036 -0.00122 2.52463 D1985 -3.08049 -0.00002 -0.00070 -0.00034 -0.00104 -3.08153 D1986 0.28530 0.00000 -0.00024 -0.00011 -0.00035 0.28495 D1987 0.00063 0.00000 -0.00022 0.00006 -0.00016 0.00047 D1988 0.87654 0.00000 -0.00015 -0.00006 -0.00021 0.87633 D1989 2.02803 -0.00001 -0.00057 -0.00029 -0.00086 2.02717 D1990 2.70487 -0.00001 -0.00041 -0.00027 -0.00068 2.70419 D1991 -2.71389 -0.00004 -0.00130 -0.00021 -0.00151 -2.71540 D1992 -1.49996 -0.00001 -0.00058 -0.00002 -0.00060 -1.50055 D1993 -3.05558 0.00000 -0.00032 0.00030 -0.00003 -3.05560 D1994 1.86940 0.00001 0.00018 0.00062 0.00081 1.87021 D1995 -1.55665 -0.00002 -0.00009 0.00006 -0.00003 -1.55668 D1996 0.76587 -0.00001 -0.00037 0.00006 -0.00031 0.76556 D1997 -3.13416 0.00000 0.00038 0.00008 0.00046 -3.13370 D1998 2.39331 -0.00001 0.00052 -0.00007 0.00044 2.39375 D1999 1.55165 -0.00001 -0.00001 0.00012 0.00010 1.55175 D2000 1.54821 -0.00001 -0.00006 -0.00002 -0.00008 1.54814 D2001 -0.00030 0.00000 -0.00044 0.00008 -0.00037 -0.00067 D2002 2.38285 0.00001 0.00030 0.00010 0.00040 2.38325 D2003 1.62714 0.00000 0.00044 -0.00006 0.00038 1.62752 D2004 0.78548 0.00001 -0.00009 0.00013 0.00005 0.78552 D2005 0.78204 0.00000 -0.00013 0.00000 -0.00014 0.78190 D2006 -2.38322 0.00000 -0.00039 0.00009 -0.00029 -2.38351 D2007 -0.00006 0.00001 0.00036 0.00011 0.00047 0.00041 D2008 -0.75578 0.00000 0.00050 -0.00004 0.00046 -0.75532 D2009 -1.59744 0.00001 -0.00003 0.00015 0.00012 -1.59732 D2010 -1.60087 0.00001 -0.00008 0.00001 -0.00007 -1.60094 D2011 -1.62822 0.00000 -0.00062 0.00006 -0.00056 -1.62878 D2012 0.75493 0.00000 0.00013 0.00008 0.00021 0.75514 D2013 -0.00078 0.00000 0.00027 -0.00007 0.00020 -0.00059 D2014 -0.84244 0.00000 -0.00026 0.00012 -0.00014 -0.84259 D2015 -0.84588 0.00000 -0.00031 -0.00002 -0.00033 -0.84620 D2016 -0.78643 0.00001 -0.00077 0.00015 -0.00062 -0.78705 D2017 1.59672 0.00002 -0.00002 0.00017 0.00015 1.59687 D2018 0.84101 0.00001 0.00012 0.00002 0.00013 0.84114 D2019 -0.00065 0.00001 -0.00041 0.00021 -0.00020 -0.00086 D2020 -0.00408 0.00001 -0.00046 0.00007 -0.00039 -0.00447 D2021 -0.78392 0.00000 -0.00081 0.00016 -0.00065 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-0.00005 0.00023 0.00017 0.20551 D2762 -0.75705 0.00000 -0.00036 0.00024 -0.00013 -0.75718 D2763 1.05376 0.00000 -0.00007 0.00017 0.00009 1.05386 D2764 0.09137 0.00000 -0.00038 0.00018 -0.00021 0.09116 D2765 -0.93057 0.00000 -0.00020 -0.00016 -0.00035 -0.93093 D2766 -1.89296 0.00000 -0.00051 -0.00015 -0.00065 -1.89362 D2767 -1.94358 -0.00002 0.00095 -0.00034 0.00061 -1.94297 D2768 -2.90597 -0.00002 0.00064 -0.00033 0.00031 -2.90566 D2769 1.57025 0.00000 0.00082 -0.00007 0.00075 1.57101 D2770 -0.00097 0.00000 0.00017 0.00000 0.00017 -0.00080 D2771 0.92470 0.00000 0.00030 -0.00008 0.00023 0.92493 D2772 -0.92640 0.00000 -0.00002 -0.00001 -0.00003 -0.92643 D2773 -0.00073 0.00000 0.00011 -0.00009 0.00003 -0.00071 D2774 0.73227 0.00000 -0.00032 0.00000 -0.00032 0.73195 D2775 -0.32881 0.00000 0.00026 0.00019 0.00045 -0.32836 D2776 -0.87132 0.00000 -0.00045 0.00003 -0.00042 -0.87173 D2777 0.66773 -0.00001 -0.00038 -0.00008 -0.00047 0.66727 D2778 -1.36801 -0.00001 -0.00066 -0.00006 -0.00072 -1.36873 D2779 1.32013 0.00001 -0.00008 0.00013 0.00005 1.32018 D2780 0.25906 0.00001 0.00049 0.00032 0.00081 0.25987 D2781 -0.28345 0.00001 -0.00021 0.00015 -0.00006 -0.28350 D2782 1.25560 0.00000 -0.00015 0.00004 -0.00010 1.25550 D2783 -0.78014 0.00000 -0.00043 0.00007 -0.00036 -0.78050 D2784 1.60339 0.00000 -0.00009 -0.00004 -0.00014 1.60325 D2785 0.54232 0.00001 0.00048 0.00015 0.00063 0.54295 D2786 -0.00019 0.00000 -0.00022 -0.00002 -0.00024 -0.00043 D2787 1.53886 0.00000 -0.00016 -0.00013 -0.00029 1.53857 D2788 -0.49688 0.00000 -0.00044 -0.00010 -0.00054 -0.49743 D2789 -1.09612 -0.00001 0.00001 -0.00016 -0.00015 -1.09627 D2790 -2.15720 -0.00001 0.00059 0.00003 0.00062 -2.15658 D2791 -2.69970 -0.00001 -0.00011 -0.00014 -0.00025 -2.69995 D2792 -1.16065 -0.00002 -0.00005 -0.00025 -0.00030 -1.16095 D2793 3.08679 -0.00002 -0.00033 -0.00022 -0.00056 3.08624 D2794 -0.41754 0.00000 0.00020 -0.00008 0.00012 -0.41741 D2795 -1.47861 0.00001 0.00078 0.00011 0.00089 -1.47772 D2796 -2.02112 0.00000 0.00008 -0.00006 0.00002 -2.02110 D2797 -0.48207 0.00000 0.00014 -0.00016 -0.00003 -0.48210 D2798 -2.51781 0.00000 -0.00014 -0.00014 -0.00028 -2.51809 D2799 -1.60345 0.00000 0.00058 0.00004 0.00063 -1.60283 D2800 -0.54702 0.00000 0.00037 0.00007 0.00045 -0.54658 D2801 -1.53887 0.00000 0.00052 0.00017 0.00069 -1.53818 D2802 0.49728 0.00000 0.00038 -0.00001 0.00037 0.49765 D2803 -0.00013 0.00000 0.00039 -0.00005 0.00034 0.00021 D2804 -1.31922 0.00000 0.00046 -0.00008 0.00038 -1.31884 D2805 -0.26279 0.00000 0.00025 -0.00005 0.00020 -0.26259 D2806 -1.25463 0.00001 0.00039 0.00005 0.00044 -1.25420 D2807 0.78152 0.00000 0.00025 -0.00014 0.00012 0.78163 D2808 0.28411 0.00000 0.00026 -0.00017 0.00009 0.28420 D2809 -0.73147 0.00000 0.00054 0.00016 0.00071 -0.73076 D2810 0.32496 0.00000 0.00033 0.00019 0.00052 0.32548 D2811 -0.66688 0.00000 0.00048 0.00029 0.00076 -0.66612 D2812 1.36927 0.00000 0.00034 0.00010 0.00044 1.36971 D2813 0.87186 0.00000 0.00035 0.00007 0.00042 0.87227 D2814 0.41593 0.00000 0.00026 0.00020 0.00046 0.41640 D2815 1.47236 0.00000 0.00005 0.00023 0.00028 1.47265 D2816 0.48052 0.00001 0.00019 0.00033 0.00052 0.48104 D2817 2.51667 0.00000 0.00006 0.00014 0.00020 2.51687 D2818 2.01926 0.00000 0.00006 0.00011 0.00018 2.01943 D2819 1.09569 0.00000 -0.00020 0.00016 -0.00004 1.09565 D2820 2.15212 0.00000 -0.00041 0.00019 -0.00022 2.15190 D2821 1.16027 0.00001 -0.00027 0.00029 0.00002 1.16029 D2822 -3.08676 0.00000 -0.00040 0.00010 -0.00030 -3.08706 D2823 2.69901 0.00000 -0.00040 0.00007 -0.00033 2.69869 D2824 -0.20625 0.00000 0.00023 -0.00023 0.00000 -0.20625 D2825 0.75599 0.00000 0.00046 -0.00033 0.00014 0.75613 D2826 -1.05441 0.00000 0.00026 -0.00017 0.00009 -1.05432 D2827 -0.09217 -0.00001 0.00050 -0.00027 0.00023 -0.09194 D2828 -0.84606 0.00000 0.00071 0.00007 0.00077 -0.84529 D2829 0.11618 0.00000 0.00094 -0.00003 0.00091 0.11710 D2830 1.94497 0.00000 -0.00247 0.00022 -0.00225 1.94273 D2831 2.90722 -0.00001 -0.00224 0.00013 -0.00211 2.90511 D2832 0.93061 0.00000 -0.00003 0.00006 0.00003 0.93065 D2833 1.89286 0.00000 0.00021 -0.00004 0.00017 1.89303 D2834 -0.18952 0.00000 -0.00006 0.00019 0.00013 -0.18939 D2835 -1.47013 0.00000 -0.00006 0.00000 -0.00006 -1.47018 D2836 0.16293 0.00000 0.00038 0.00026 0.00065 0.16358 D2837 0.46522 0.00000 0.00009 0.00012 0.00021 0.46543 D2838 -1.78545 0.00000 -0.00030 -0.00001 -0.00031 -1.78576 D2839 0.89941 0.00000 0.00036 0.00014 0.00050 0.89991 D2840 0.47526 0.00000 -0.00003 0.00012 0.00009 0.47535 D2841 -0.80534 0.00000 -0.00003 -0.00007 -0.00010 -0.80545 D2842 0.82771 0.00000 0.00041 0.00019 0.00060 0.82831 D2843 1.13000 0.00000 0.00012 0.00005 0.00016 1.13017 D2844 -1.12067 0.00000 -0.00028 -0.00008 -0.00036 -1.12102 D2845 1.56419 0.00001 0.00039 0.00007 0.00046 1.56465 D2846 -0.00220 0.00000 0.00017 0.00013 0.00030 -0.00190 D2847 2.85433 0.00001 0.00040 0.00011 0.00050 2.85483 D2848 2.20407 0.00000 0.00002 0.00007 0.00008 2.20416 D2849 0.96569 0.00001 -0.00048 0.00039 -0.00009 0.96560 D2850 1.15033 0.00000 0.00015 0.00008 0.00023 1.15056 D2851 -1.15258 0.00000 -0.00061 -0.00002 -0.00063 -1.15321 D2852 1.70395 0.00000 -0.00038 -0.00005 -0.00043 1.70353 D2853 1.05370 0.00000 -0.00076 -0.00009 -0.00085 1.05285 D2854 -0.18468 0.00001 -0.00126 0.00024 -0.00102 -0.18570 D2855 -0.00004 0.00000 -0.00063 -0.00008 -0.00071 -0.00075 D2856 -2.20467 0.00000 -0.00066 -0.00006 -0.00072 -2.20539 D2857 0.65186 0.00000 -0.00043 -0.00009 -0.00051 0.65135 D2858 0.00161 -0.00001 -0.00080 -0.00013 -0.00093 0.00067 D2859 -1.23678 0.00001 -0.00130 0.00019 -0.00111 -1.23788 D2860 -1.05213 -0.00001 -0.00067 -0.00012 -0.00079 -1.05293 D2861 -2.85568 0.00000 -0.00056 -0.00005 -0.00061 -2.85629 D2862 0.00085 0.00000 -0.00033 -0.00007 -0.00041 0.00045 D2863 -0.64940 0.00000 -0.00071 -0.00012 -0.00083 -0.65023 D2864 -1.88778 0.00001 -0.00121 0.00021 -0.00100 -1.88878 D2865 -1.70314 0.00000 -0.00058 -0.00010 -0.00068 -1.70383 D2866 -0.97368 -0.00001 -0.00013 -0.00018 -0.00031 -0.97399 D2867 1.88285 0.00000 0.00011 -0.00021 -0.00010 1.88275 D2868 1.23259 -0.00001 -0.00027 -0.00025 -0.00052 1.23207 D2869 -0.00579 0.00000 -0.00077 0.00007 -0.00070 -0.00648 D2870 0.17885 -0.00001 -0.00014 -0.00024 -0.00038 0.17847 D2871 1.78528 -0.00001 -0.00003 -0.00001 -0.00005 1.78524 D2872 0.19072 0.00000 0.00096 -0.00007 0.00088 0.19161 D2873 -0.47453 0.00000 0.00163 0.00004 0.00167 -0.47286 D2874 1.47219 0.00000 0.00005 0.00000 0.00005 1.47223 D2875 0.80693 0.00000 0.00072 0.00011 0.00083 0.80777 D2876 -0.16161 0.00000 -0.00008 -0.00018 -0.00026 -0.16187 D2877 -0.82686 0.00000 0.00059 -0.00006 0.00053 -0.82633 D2878 -0.46348 0.00000 0.00050 0.00003 0.00053 -0.46295 D2879 -1.12874 0.00000 0.00117 0.00014 0.00132 -1.12742 D2880 -0.89808 0.00000 0.00041 0.00001 0.00041 -0.89767 D2881 -1.56333 0.00000 0.00108 0.00012 0.00120 -1.56213 D2882 1.78807 0.00000 0.00003 -0.00004 -0.00002 1.78805 D2883 1.12281 0.00000 0.00070 0.00007 0.00077 1.12358 D2884 -1.50144 0.00000 -0.00014 0.00011 -0.00003 -1.50147 D2885 0.00045 0.00000 0.00017 -0.00005 0.00012 0.00057 D2886 0.78420 0.00000 -0.00010 -0.00012 -0.00022 0.78397 D2887 1.62841 0.00000 0.00009 -0.00008 0.00000 1.62842 D2888 0.78668 -0.00001 0.00013 -0.00013 0.00000 0.78668 D2889 2.38318 0.00000 0.00007 -0.00015 -0.00008 2.38311 D2890 -0.78635 0.00000 0.00019 -0.00005 0.00015 -0.78620 D2891 -0.00260 0.00000 -0.00008 -0.00012 -0.00020 -0.00280 D2892 0.84161 0.00000 0.00011 -0.00008 0.00003 0.84164 D2893 -0.00012 -0.00001 0.00016 -0.00013 0.00003 -0.00009 D2894 1.59638 0.00000 0.00010 -0.00015 -0.00005 1.59633 D2895 -1.62781 0.00000 -0.00039 0.00009 -0.00030 -1.62811 D2896 -0.84406 0.00000 -0.00067 0.00002 -0.00065 -0.84470 D2897 0.00016 0.00000 -0.00048 0.00006 -0.00042 -0.00026 D2898 -0.84157 -0.00001 -0.00043 0.00001 -0.00042 -0.84199 D2899 0.75493 0.00000 -0.00049 -0.00001 -0.00050 0.75443 D2900 -0.78284 0.00000 0.00025 0.00011 0.00036 -0.78248 D2901 0.00091 0.00000 -0.00002 0.00004 0.00002 0.00092 D2902 0.84512 0.00000 0.00017 0.00007 0.00024 0.84536 D2903 0.00339 -0.00001 0.00022 0.00002 0.00024 0.00363 D2904 1.59989 0.00000 0.00016 0.00001 0.00016 1.60005 D2905 -2.38333 0.00001 -0.00029 0.00006 -0.00022 -2.38355 D2906 -1.59958 0.00001 -0.00056 -0.00001 -0.00057 -1.60015 D2907 -0.75537 0.00001 -0.00037 0.00003 -0.00034 -0.75571 D2908 -1.59710 0.00000 -0.00032 -0.00002 -0.00034 -1.59744 D2909 -0.00060 0.00001 -0.00038 -0.00004 -0.00042 -0.00102 D2910 -0.18872 0.00000 -0.00082 -0.00002 -0.00084 -0.18955 D2911 -1.46993 0.00000 -0.00039 -0.00003 -0.00042 -1.47035 D2912 0.90232 0.00000 -0.00087 -0.00008 -0.00095 0.90137 D2913 0.46607 0.00000 -0.00057 -0.00009 -0.00066 0.46541 D2914 0.16420 0.00000 -0.00018 0.00014 -0.00003 0.16416 D2915 -1.78582 -0.00001 -0.00018 0.00001 -0.00017 -1.78599 D2916 0.47567 -0.00001 -0.00091 -0.00009 -0.00100 0.47467 D2917 -0.80555 -0.00001 -0.00048 -0.00010 -0.00058 -0.80613 D2918 1.56671 -0.00001 -0.00096 -0.00015 -0.00111 1.56559 D2919 1.13046 -0.00001 -0.00066 -0.00017 -0.00082 1.12963 D2920 0.82858 -0.00001 -0.00027 0.00007 -0.00019 0.82839 D2921 -1.12144 -0.00001 -0.00027 -0.00006 -0.00033 -1.12177 D2922 1.57191 0.00000 -0.00016 0.00011 -0.00006 1.57185 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006764 0.001800 NO RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.001009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.150229 2.345011 -3.476548 2 34 0 -1.420474 2.362823 -4.161602 3 48 0 -1.468655 4.593260 -2.458133 4 48 0 -1.239169 0.084451 -2.633567 5 34 0 -4.299082 4.889150 -2.617674 6 34 0 -5.451708 0.089149 -2.775538 7 48 0 -4.148217 4.195759 -0.022439 8 48 0 -4.927109 -0.000283 0.002188 9 34 0 -1.418499 4.780263 0.342228 10 34 0 -2.089830 -0.000740 0.006484 11 48 0 -1.235675 2.248633 1.394133 12 34 0 -5.451508 2.361041 1.468534 13 48 0 -4.146134 1.837708 3.770468 14 34 0 -5.449715 -2.451439 1.312720 15 34 0 -1.414838 2.426319 4.129414 16 48 0 -1.234404 -2.334396 1.247117 17 48 0 -1.461161 -0.168173 5.206650 18 34 0 -1.415240 -2.687619 3.966506 19 34 0 -4.290337 -0.178149 5.543681 20 48 0 -4.145313 -2.076274 3.643766 21 48 0 -4.147708 -4.188490 -0.290659 22 34 0 -1.416550 -4.792167 0.035149 23 48 0 -1.466263 -4.426921 -2.746407 24 34 0 -4.296998 -4.713689 -2.924424 25 48 0 -4.151225 -2.119780 -3.617809 26 34 0 -1.421258 -2.091837 -4.302783 27 48 0 1.541500 2.595796 -3.862443 28 34 0 4.358366 2.485570 -4.241061 29 48 0 4.229947 4.255853 -2.280145 30 48 0 4.555081 0.093076 -2.871529 31 34 0 1.348002 5.104180 -2.738347 32 34 0 1.550911 0.083105 -2.606056 33 48 0 1.545462 4.654993 -0.023960 34 48 0 2.241926 0.001290 0.000685 35 34 0 4.358823 4.911822 0.279476 36 34 0 5.039606 0.001330 -0.000453 37 48 0 4.553115 2.450566 1.517468 38 34 0 1.552613 2.218486 1.374975 39 48 0 1.543021 2.049636 4.179861 40 34 0 1.554834 -2.301223 1.228878 41 34 0 4.359476 2.431945 4.273000 42 48 0 4.557001 -2.540607 1.356355 43 48 0 4.232574 -0.153382 4.818001 44 34 0 4.362221 -2.698483 4.108072 45 34 0 1.353477 -0.186530 5.782665 46 48 0 1.545104 -2.312206 4.037730 47 48 0 1.546650 -4.644187 -0.321042 48 34 0 4.362572 -4.917933 -0.037971 49 48 0 4.234004 -4.098187 -2.548835 50 34 0 1.350167 -4.918587 -3.055377 51 48 0 1.543114 -2.343685 -4.019512 52 34 0 4.359456 -2.206026 -4.392462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055682 0.0049759 0.0049729 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.6007479036 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65907. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94756735 A.U. after 8 cycles Convg = 0.7389D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65907. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000072154 -0.000066270 0.000028016 2 34 -0.000074588 0.000084301 0.000052341 3 48 -0.000046759 -0.000042946 -0.000052620 4 48 -0.000090463 -0.000171877 0.000164701 5 34 0.000076744 0.000095731 0.000034881 6 34 -0.000008771 0.000194543 -0.000115713 7 48 -0.000078603 -0.000069210 -0.000083160 8 48 -0.000004959 -0.000038846 0.000115458 9 34 -0.000052154 -0.000003214 0.000042155 10 34 0.000020712 0.000050830 -0.000154767 11 48 -0.000135606 -0.000037991 0.000020706 12 34 -0.000018654 -0.000096694 0.000022727 13 48 0.000068410 -0.000023788 0.000077633 14 34 -0.000019266 0.000013760 -0.000062619 15 34 0.000039819 0.000239271 -0.000061757 16 48 0.000210666 -0.000068476 0.000031271 17 48 -0.000020416 -0.000122723 -0.000095498 18 34 -0.000007768 -0.000029884 0.000024184 19 34 -0.000017837 0.000066544 -0.000050136 20 48 0.000026384 0.000070056 0.000072564 21 48 0.000002775 -0.000081434 -0.000018207 22 34 -0.000046899 0.000053920 0.000019782 23 48 -0.000024038 -0.000069966 -0.000134749 24 34 -0.000019410 0.000088507 -0.000009534 25 48 0.000008568 -0.000031998 0.000020823 26 34 0.000059304 -0.000021751 0.000130201 27 48 -0.000095637 -0.000002618 0.000036784 28 34 -0.000006894 0.000027244 0.000003422 29 48 -0.000042711 -0.000045777 0.000018280 30 48 -0.000094248 -0.000261367 -0.000024304 31 34 0.000214509 0.000243445 0.000091411 32 34 0.000063951 -0.000056467 -0.000195533 33 48 -0.000003770 -0.000126006 -0.000190842 34 48 -0.000029238 0.000074529 0.000192977 35 34 0.000080456 -0.000084301 0.000064220 36 34 0.000102887 0.000165204 0.000001828 37 48 -0.000056967 0.000049164 0.000027918 38 34 -0.000093458 -0.000050651 -0.000033855 39 48 -0.000009829 0.000021087 0.000029839 40 34 -0.000021955 -0.000026080 -0.000082083 41 34 0.000035777 0.000027223 0.000013658 42 48 0.000043412 -0.000013967 -0.000066052 43 48 -0.000016250 0.000067202 0.000017343 44 34 -0.000040853 -0.000037569 0.000002956 45 34 0.000082079 -0.000000126 0.000016611 46 48 0.000025717 0.000030245 0.000026854 47 48 0.000021769 0.000064261 -0.000046453 48 34 0.000059184 0.000140611 0.000049636 49 48 -0.000046161 -0.000071209 0.000001450 50 34 -0.000037201 -0.000088300 0.000069679 51 48 0.000004408 -0.000047463 -0.000026558 52 34 -0.000058324 0.000021292 -0.000017869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261367 RMS 0.000080805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107440 RMS 0.000007372 Search for a local minimum. Step number 67 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 DE= -5.96D-06 DEPred=-2.00D-06 R= 2.98D+00 SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.2613D+00 1.4925D-01 Trust test= 2.98D+00 RLast= 4.98D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00072 0.00220 0.00318 0.00388 0.00549 Eigenvalues --- 0.00800 0.00858 0.00949 0.01100 0.01175 Eigenvalues --- 0.01232 0.01291 0.01383 0.01463 0.01514 Eigenvalues --- 0.01624 0.01658 0.01731 0.01803 0.01845 Eigenvalues --- 0.01884 0.01959 0.02032 0.02046 0.02181 Eigenvalues --- 0.02238 0.02255 0.02290 0.02344 0.02420 Eigenvalues --- 0.02467 0.02556 0.02626 0.02660 0.02692 Eigenvalues --- 0.02740 0.02859 0.02894 0.02952 0.03031 Eigenvalues --- 0.03116 0.03170 0.03362 0.03447 0.03472 Eigenvalues --- 0.03504 0.03528 0.03574 0.03674 0.03740 Eigenvalues --- 0.03774 0.03802 0.03884 0.03997 0.04133 Eigenvalues --- 0.04307 0.04439 0.04507 0.04634 0.04697 Eigenvalues --- 0.04757 0.04814 0.05015 0.05056 0.05119 Eigenvalues --- 0.05275 0.05472 0.05566 0.05764 0.05834 Eigenvalues --- 0.05925 0.06131 0.06208 0.06494 0.06554 Eigenvalues --- 0.06964 0.07438 0.07538 0.08392 0.09262 Eigenvalues --- 0.09916 0.10227 0.11677 0.12086 0.12389 Eigenvalues --- 0.13100 0.13357 0.13919 0.14228 0.14400 Eigenvalues --- 0.14621 0.14822 0.15251 0.15635 0.15896 Eigenvalues --- 0.16241 0.16526 0.16590 0.16931 0.17340 Eigenvalues --- 0.17417 0.17967 0.18224 0.18596 0.18818 Eigenvalues --- 0.19121 0.19257 0.19811 0.20283 0.20343 Eigenvalues --- 0.20842 0.20949 0.21180 0.21698 0.21767 Eigenvalues --- 0.21957 0.22170 0.22483 0.22682 0.22929 Eigenvalues --- 0.23549 0.23915 0.24248 0.24423 0.24563 Eigenvalues --- 0.24753 0.25199 0.25263 0.26013 0.26345 Eigenvalues --- 0.26523 0.26584 0.26665 0.27070 0.27631 Eigenvalues --- 0.28183 0.28447 0.28921 0.29014 0.29323 Eigenvalues --- 0.29505 0.29645 0.29896 0.30407 0.30827 Eigenvalues --- 0.31163 0.31930 0.33739 0.34404 0.47612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-8.09841583D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.59644 -3.09216 1.96264 -0.57233 0.10540 Iteration 1 RMS(Cart)= 0.00029203 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31856 0.00001 0.00080 -0.00009 0.00071 5.31927 R2 6.88717 -0.00002 -0.00394 0.00083 -0.00312 6.88405 R3 7.14482 0.00000 -0.00049 0.00079 0.00029 7.14511 R4 5.08209 0.00002 0.00112 -0.00006 0.00106 5.08315 R5 5.09672 0.00007 0.00053 0.00040 0.00093 5.09765 R6 7.40525 -0.00003 -0.00267 0.00023 -0.00244 7.40281 R7 8.06308 0.00000 -0.00061 0.00009 -0.00052 8.06256 R8 8.44145 0.00001 -0.00027 -0.00041 -0.00069 8.44077 R9 5.30437 0.00002 -0.00014 0.00018 0.00004 5.30441 R10 5.19546 -0.00005 -0.00125 0.00008 -0.00116 5.19429 R11 5.64300 -0.00002 -0.00224 0.00192 -0.00032 5.64268 R12 8.53788 -0.00001 -0.00108 -0.00002 -0.00110 8.53679 R13 6.88407 -0.00001 -0.00132 0.00050 -0.00082 6.88325 R14 5.30455 -0.00002 -0.00102 -0.00023 -0.00125 5.30330 R15 8.53343 -0.00001 -0.00137 0.00040 -0.00097 8.53246 R16 7.32448 0.00001 0.00018 0.00041 0.00059 7.32507 R17 5.43542 0.00001 0.00101 -0.00006 0.00096 5.43638 R18 7.32227 -0.00002 0.00174 0.00042 0.00216 7.32443 R19 8.56763 0.00002 0.00344 0.00088 0.00432 8.57195 R20 5.24403 0.00004 -0.00022 0.00012 -0.00010 5.24393 R21 8.64042 0.00000 -0.00146 -0.00018 -0.00164 8.63878 R22 8.64135 0.00001 -0.00166 -0.00010 -0.00176 8.63959 R23 8.53871 0.00000 0.00016 0.00020 0.00036 8.53907 R24 7.14792 0.00001 0.00028 -0.00002 0.00026 7.14819 R25 5.19440 -0.00003 -0.00002 0.00001 -0.00001 5.19439 R26 7.45164 -0.00001 -0.00132 0.00000 -0.00132 7.45032 R27 5.27274 -0.00005 -0.00083 -0.00027 -0.00111 5.27164 R28 8.25103 0.00000 0.00328 0.00077 0.00405 8.25508 R29 7.45372 -0.00001 0.00013 -0.00055 -0.00041 7.45330 R30 5.08431 -0.00007 -0.00075 -0.00002 -0.00078 5.08353 R31 5.34461 -0.00005 -0.00114 -0.00020 -0.00134 5.34327 R32 5.09877 0.00000 0.00037 0.00023 0.00060 5.09938 R33 8.06496 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0.00169 5.19257 R52 8.66512 -0.00002 -0.00422 -0.00124 -0.00546 8.65967 R53 8.54087 0.00000 -0.00040 -0.00010 -0.00049 8.54038 R54 7.44856 0.00001 -0.00088 -0.00012 -0.00100 7.44756 R55 8.25574 0.00000 0.00368 0.00048 0.00416 8.25990 R56 5.26953 -0.00001 0.00073 -0.00004 0.00068 5.27021 R57 7.44491 0.00001 0.00108 -0.00027 0.00081 7.44571 R58 5.09763 0.00003 0.00022 0.00018 0.00041 5.09804 R59 5.32329 -0.00002 -0.00102 -0.00027 -0.00130 5.32199 R60 6.89044 -0.00002 -0.00092 -0.00015 -0.00106 6.88938 R61 5.08078 0.00004 0.00018 0.00024 0.00041 5.08120 R62 7.40023 0.00000 0.00130 0.00098 0.00228 7.40251 R63 5.09735 0.00002 -0.00021 0.00012 -0.00009 5.09727 R64 5.09995 0.00001 -0.00076 -0.00005 -0.00081 5.09914 R65 5.30942 -0.00007 0.00000 -0.00023 -0.00023 5.30919 R66 8.53977 0.00000 -0.00162 -0.00008 -0.00170 8.53807 R67 5.19333 -0.00001 -0.00025 0.00046 0.00021 5.19354 R68 7.14205 0.00001 0.00190 0.00039 0.00229 7.14434 R69 7.14351 0.00001 0.00097 0.00006 0.00103 7.14453 R70 5.18993 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D1956 0.80750 -0.00001 0.00010 0.00013 0.00023 0.80773 D1957 1.47078 0.00000 -0.00004 0.00006 0.00002 1.47079 D1958 -0.47207 0.00000 0.00009 0.00014 0.00023 -0.47184 D1959 0.19120 0.00000 -0.00005 0.00007 0.00002 0.19122 D1960 -1.12801 0.00000 -0.00001 0.00022 0.00022 -1.12779 D1961 -0.46474 0.00001 -0.00014 0.00015 0.00001 -0.46473 D1962 -0.82693 0.00000 -0.00034 0.00004 -0.00029 -0.82722 D1963 -0.16365 0.00000 -0.00047 -0.00003 -0.00050 -0.16416 D1964 -1.56352 -0.00001 -0.00004 0.00011 0.00007 -1.56346 D1965 -0.90025 0.00000 -0.00018 0.00003 -0.00014 -0.90039 D1966 -1.54815 0.00000 -0.00064 -0.00010 -0.00074 -1.54889 D1967 -1.83263 0.00000 -0.00037 -0.00008 -0.00045 -1.83308 D1968 -0.95678 0.00000 -0.00052 -0.00011 -0.00063 -0.95741 D1969 0.19407 0.00000 -0.00114 -0.00017 -0.00131 0.19276 D1970 0.87109 0.00000 -0.00093 -0.00036 -0.00129 0.86980 D1971 -0.25971 0.00000 -0.00047 -0.00007 -0.00054 -0.26025 D1972 -0.54419 0.00000 -0.00020 -0.00005 -0.00025 -0.54444 D1973 0.33167 0.00000 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-0.00031 -0.00098 2.70321 D1991 -2.71540 -0.00002 -0.00209 -0.00025 -0.00234 -2.71774 D1992 -1.50055 -0.00001 -0.00090 -0.00018 -0.00108 -1.50163 D1993 -3.05560 0.00000 0.00021 0.00023 0.00044 -3.05516 D1994 1.87021 0.00001 0.00107 0.00043 0.00151 1.87171 D1995 -1.55668 -0.00001 -0.00010 0.00009 -0.00001 -1.55670 D1996 0.76556 0.00000 -0.00022 0.00008 -0.00015 0.76542 D1997 -3.13370 0.00000 0.00041 -0.00003 0.00038 -3.13332 D1998 2.39375 -0.00001 0.00019 0.00010 0.00029 2.39404 D1999 1.55175 -0.00001 0.00002 0.00008 0.00011 1.55186 D2000 1.54814 0.00000 -0.00010 0.00008 -0.00003 1.54811 D2001 -0.00067 0.00000 -0.00016 0.00008 -0.00008 -0.00075 D2002 2.38325 0.00001 0.00047 -0.00002 0.00045 2.38370 D2003 1.62752 0.00000 0.00025 0.00011 0.00036 1.62788 D2004 0.78552 0.00000 0.00008 0.00009 0.00017 0.78569 D2005 0.78190 0.00000 -0.00005 0.00008 0.00004 0.78194 D2006 -2.38351 0.00000 -0.00009 -0.00003 -0.00012 -2.38363 D2007 0.00041 0.00001 0.00054 -0.00013 0.00041 0.00082 D2008 -0.75532 0.00000 0.00032 0.00000 0.00032 -0.75501 D2009 -1.59732 0.00000 0.00015 -0.00002 0.00013 -1.59719 D2010 -1.60094 0.00000 0.00002 -0.00003 0.00000 -1.60094 D2011 -1.62878 0.00000 -0.00028 0.00002 -0.00026 -1.62904 D2012 0.75514 0.00001 0.00035 -0.00008 0.00026 0.75541 D2013 -0.00059 0.00000 0.00013 0.00004 0.00017 -0.00042 D2014 -0.84259 0.00000 -0.00004 0.00002 -0.00001 -0.84260 D2015 -0.84620 0.00000 -0.00017 0.00002 -0.00015 -0.84635 D2016 -0.78705 0.00001 -0.00018 0.00014 -0.00004 -0.78709 D2017 1.59687 0.00002 0.00045 0.00004 0.00049 1.59736 D2018 0.84114 0.00001 0.00023 0.00016 0.00039 0.84154 D2019 -0.00086 0.00001 0.00007 0.00014 0.00021 -0.00065 D2020 -0.00447 0.00001 -0.00006 0.00014 0.00007 -0.00440 D2021 -0.78457 0.00001 -0.00024 0.00017 -0.00008 -0.78465 D2022 1.59935 0.00001 0.00039 0.00006 0.00045 1.59980 D2023 0.84362 0.00000 0.00017 0.00019 0.00035 0.84397 D2024 0.00162 0.00000 0.00000 0.00017 0.00017 0.00179 D2025 -0.00200 0.00001 -0.00013 0.00017 0.00004 -0.00196 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1.78509 D2872 0.19161 0.00000 0.00040 -0.00002 0.00038 0.19198 D2873 -0.47286 0.00000 0.00091 -0.00001 0.00090 -0.47196 D2874 1.47223 0.00000 -0.00007 0.00007 0.00000 1.47223 D2875 0.80777 -0.00001 0.00044 0.00008 0.00052 0.80829 D2876 -0.16187 0.00000 -0.00036 -0.00007 -0.00043 -0.16229 D2877 -0.82633 -0.00001 0.00015 -0.00006 0.00009 -0.82624 D2878 -0.46295 0.00000 0.00025 0.00004 0.00029 -0.46266 D2879 -1.12742 0.00000 0.00076 0.00005 0.00081 -1.12661 D2880 -0.89767 0.00000 0.00013 0.00003 0.00016 -0.89751 D2881 -1.56213 0.00000 0.00064 0.00004 0.00068 -1.56145 D2882 1.78805 0.00000 -0.00020 -0.00006 -0.00026 1.78779 D2883 1.12358 -0.00001 0.00031 -0.00005 0.00026 1.12384 D2884 -1.50147 0.00000 0.00003 -0.00006 -0.00003 -1.50150 D2885 0.00057 0.00000 0.00007 -0.00010 -0.00004 0.00054 D2886 0.78397 0.00000 -0.00014 -0.00006 -0.00019 0.78378 D2887 1.62842 0.00000 0.00001 -0.00002 0.00000 1.62841 D2888 0.78668 -0.00001 -0.00011 -0.00008 -0.00019 0.78649 D2889 2.38311 0.00001 -0.00005 -0.00003 -0.00008 2.38303 D2890 -0.78620 0.00001 0.00015 -0.00009 0.00006 -0.78615 D2891 -0.00280 0.00001 -0.00006 -0.00005 -0.00010 -0.00290 D2892 0.84164 0.00000 0.00009 -0.00001 0.00009 0.84173 D2893 -0.00009 0.00000 -0.00003 -0.00007 -0.00010 -0.00019 D2894 1.59633 0.00001 0.00003 -0.00002 0.00001 1.59635 D2895 -1.62811 0.00000 -0.00004 -0.00006 -0.00010 -1.62821 D2896 -0.84470 0.00000 -0.00024 -0.00002 -0.00026 -0.84496 D2897 -0.00026 0.00000 -0.00009 0.00002 -0.00007 -0.00033 D2898 -0.84199 -0.00001 -0.00021 -0.00005 -0.00026 -0.84225 D2899 0.75443 0.00001 -0.00015 0.00001 -0.00014 0.75429 D2900 -0.78248 0.00000 0.00034 -0.00006 0.00028 -0.78220 D2901 0.00092 0.00000 0.00013 -0.00002 0.00012 0.00104 D2902 0.84536 0.00000 0.00029 0.00002 0.00031 0.84567 D2903 0.00363 -0.00001 0.00016 -0.00004 0.00012 0.00375 D2904 1.60005 0.00001 0.00022 0.00001 0.00024 1.60029 D2905 -2.38355 0.00001 -0.00001 -0.00006 -0.00007 -2.38362 D2906 -1.60015 0.00001 -0.00021 -0.00001 -0.00023 -1.60038 D2907 -0.75571 0.00001 -0.00006 0.00003 -0.00004 -0.75574 D2908 -1.59744 0.00000 -0.00019 -0.00004 -0.00023 -1.59767 D2909 -0.00102 0.00001 -0.00013 0.00002 -0.00011 -0.00113 D2910 -0.18955 0.00000 -0.00057 -0.00006 -0.00064 -0.19019 D2911 -1.47035 0.00000 -0.00030 -0.00006 -0.00036 -1.47071 D2912 0.90137 0.00000 -0.00068 0.00001 -0.00067 0.90070 D2913 0.46541 0.00000 -0.00047 -0.00012 -0.00059 0.46482 D2914 0.16416 0.00000 0.00009 0.00004 0.00013 0.16429 D2915 -1.78599 0.00000 -0.00022 0.00007 -0.00015 -1.78614 D2916 0.47467 -0.00001 -0.00080 -0.00005 -0.00084 0.47383 D2917 -0.80613 -0.00001 -0.00053 -0.00004 -0.00057 -0.80670 D2918 1.56559 -0.00001 -0.00091 0.00003 -0.00088 1.56471 D2919 1.12963 -0.00001 -0.00070 -0.00010 -0.00080 1.12884 D2920 0.82839 -0.00001 -0.00014 0.00006 -0.00008 0.82831 D2921 -1.12177 -0.00001 -0.00045 0.00009 -0.00035 -1.12212 D2922 1.57185 0.00000 0.00000 0.00013 0.00013 1.57198 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.915180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.148094 2.273035 -3.525192 2 34 0 -1.417915 2.276130 -4.210326 3 48 0 -1.468215 4.540954 -2.552874 4 48 0 -1.236866 0.030177 -2.636075 5 34 0 -4.297689 4.834920 -2.719062 6 34 0 -5.451023 0.031899 -2.779192 7 48 0 -4.148368 4.193497 -0.110832 8 48 0 -4.928607 -0.000898 -0.000531 9 34 0 -1.419254 4.785105 0.242440 10 34 0 -2.091073 -0.000894 0.003967 11 48 0 -1.236462 2.275505 1.345961 12 34 0 -5.453233 2.390434 1.416480 13 48 0 -4.149439 1.915036 3.729931 14 34 0 -5.450726 -2.425174 1.360954 15 34 0 -1.418867 2.510446 4.077605 16 48 0 -1.234780 -2.306693 1.293438 17 48 0 -1.465833 -0.061445 5.207410 18 34 0 -1.417233 -2.605955 4.019300 19 34 0 -4.294069 -0.064339 5.544068 20 48 0 -4.147474 -2.001937 3.684345 21 48 0 -4.147663 -4.193178 -0.206615 22 34 0 -1.416975 -4.789692 0.132377 23 48 0 -1.465044 -4.482698 -2.656102 24 34 0 -4.294892 -4.772276 -2.829391 25 48 0 -4.149067 -2.193337 -3.576056 26 34 0 -1.418290 -2.179974 -4.260253 27 48 0 1.543650 2.515889 -3.914186 28 34 0 4.360950 2.398295 -4.289348 29 48 0 4.230841 4.208835 -2.365741 30 48 0 4.557360 0.034617 -2.871780 31 34 0 1.349512 5.045858 -2.838377 32 34 0 1.552608 0.029597 -2.606587 33 48 0 1.545011 4.653222 -0.117587 34 48 0 2.245509 0.001157 0.001188 35 34 0 4.358534 4.917309 0.180778 36 34 0 5.041994 0.001785 0.002209 37 48 0 4.552966 2.481976 1.469346 38 34 0 1.552201 2.245019 1.329603 39 48 0 1.540649 2.135364 4.137450 40 34 0 1.554606 -2.274319 1.276304 41 34 0 4.357158 2.519567 4.224872 42 48 0 4.556967 -2.511820 1.410903 43 48 0 4.229418 -0.054229 4.822914 44 34 0 4.359202 -2.613369 4.165193 45 34 0 1.349018 -0.066812 5.786658 46 48 0 1.542187 -2.227603 4.085198 47 48 0 1.547539 -4.649513 -0.223956 48 34 0 4.363622 -4.917682 0.066734 49 48 0 4.235487 -4.150108 -2.461307 50 34 0 1.353146 -4.980010 -2.952409 51 48 0 1.546137 -2.425724 -3.970054 52 34 0 4.362374 -2.295981 -4.343460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055685 0.0049753 0.0049726 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.3816557060 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65909. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94756272 A.U. after 10 cycles Convg = 0.2646D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65909. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000079120 -0.000062824 -0.000013726 2 34 -0.000023297 0.000024023 0.000013557 3 48 -0.000015456 -0.000055471 -0.000010966 4 48 -0.000128424 -0.000114182 0.000149993 5 34 -0.000043990 0.000043772 0.000005319 6 34 -0.000023149 0.000123171 -0.000084232 7 48 -0.000039427 -0.000015535 -0.000104481 8 48 0.000008456 0.000024348 0.000130777 9 34 -0.000017253 0.000056699 0.000074953 10 34 0.000060565 0.000049246 -0.000157918 11 48 -0.000096241 0.000031303 0.000027644 12 34 -0.000028830 -0.000053768 0.000009121 13 48 0.000038949 -0.000047375 0.000072946 14 34 0.000032323 -0.000045777 -0.000084009 15 34 -0.000014152 0.000131766 0.000017068 16 48 0.000105535 -0.000055982 0.000051021 17 48 0.000004885 -0.000113949 0.000000948 18 34 0.000049186 -0.000020879 0.000002478 19 34 -0.000044489 0.000081002 -0.000088322 20 48 0.000017973 0.000053534 0.000067070 21 48 -0.000033738 -0.000088935 0.000006101 22 34 0.000007289 0.000059383 0.000080062 23 48 0.000006994 -0.000081664 -0.000053720 24 34 -0.000043104 0.000090401 -0.000065925 25 48 0.000028975 -0.000028169 0.000040541 26 34 0.000047096 -0.000017211 0.000107473 27 48 -0.000064612 0.000020737 0.000049875 28 34 -0.000012750 -0.000025173 -0.000023644 29 48 0.000074510 0.000044871 0.000030525 30 48 -0.000093275 -0.000182447 -0.000015943 31 34 0.000060694 -0.000004133 0.000060400 32 34 0.000054401 -0.000032928 -0.000140232 33 48 0.000036329 0.000019193 -0.000146883 34 48 -0.000014091 0.000044397 0.000129357 35 34 -0.000002264 -0.000070900 0.000073003 36 34 0.000090833 0.000129473 -0.000002062 37 48 -0.000052945 0.000041189 0.000012099 38 34 -0.000021994 -0.000041570 -0.000072365 39 48 -0.000034088 0.000055582 0.000004269 40 34 -0.000041223 0.000001897 -0.000120258 41 34 0.000008944 0.000006305 -0.000000014 42 48 0.000046631 0.000006047 -0.000062769 43 48 0.000007218 0.000059733 0.000006283 44 34 -0.000008523 -0.000045192 0.000000257 45 34 0.000042329 -0.000045047 0.000022883 46 48 0.000012874 0.000037247 0.000048920 47 48 0.000026326 0.000040123 -0.000054744 48 34 0.000042597 0.000064657 0.000012809 49 48 -0.000027915 -0.000016016 0.000003749 50 34 -0.000027185 -0.000056805 0.000030623 51 48 0.000017151 -0.000027197 -0.000051527 52 34 -0.000055769 0.000009030 0.000011616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182447 RMS 0.000060906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058158 RMS 0.000005341 Search for a local minimum. Step number 68 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 DE= 4.63D-06 DEPred=-1.92D-06 R=-2.42D+00 Trust test=-2.42D+00 RLast= 4.70D-02 DXMaxT set to 3.75D-01 ITU= -1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00071 0.00222 0.00297 0.00439 0.00594 Eigenvalues --- 0.00800 0.00803 0.00936 0.01001 0.01116 Eigenvalues --- 0.01202 0.01290 0.01359 0.01437 0.01489 Eigenvalues --- 0.01568 0.01628 0.01723 0.01792 0.01863 Eigenvalues --- 0.01886 0.01961 0.01989 0.02050 0.02125 Eigenvalues --- 0.02238 0.02256 0.02294 0.02342 0.02403 Eigenvalues --- 0.02470 0.02549 0.02626 0.02656 0.02672 Eigenvalues --- 0.02737 0.02840 0.02886 0.02946 0.03038 Eigenvalues --- 0.03058 0.03169 0.03286 0.03413 0.03462 Eigenvalues --- 0.03499 0.03529 0.03582 0.03651 0.03729 Eigenvalues --- 0.03763 0.03802 0.03869 0.03994 0.04110 Eigenvalues --- 0.04319 0.04392 0.04512 0.04633 0.04699 Eigenvalues --- 0.04756 0.04797 0.04963 0.05025 0.05091 Eigenvalues --- 0.05264 0.05472 0.05515 0.05758 0.05818 Eigenvalues --- 0.05922 0.06074 0.06212 0.06489 0.06555 Eigenvalues --- 0.06964 0.07365 0.07543 0.08393 0.09271 Eigenvalues --- 0.09672 0.10195 0.11626 0.12055 0.12321 Eigenvalues --- 0.13105 0.13349 0.13771 0.14233 0.14409 Eigenvalues --- 0.14606 0.14838 0.15282 0.15484 0.15870 Eigenvalues --- 0.16240 0.16546 0.16579 0.16929 0.17339 Eigenvalues --- 0.17544 0.17998 0.18223 0.18572 0.18835 Eigenvalues --- 0.19124 0.19253 0.19807 0.20275 0.20339 Eigenvalues --- 0.20837 0.20982 0.21218 0.21546 0.21774 Eigenvalues --- 0.21965 0.22217 0.22521 0.22619 0.22930 Eigenvalues --- 0.23438 0.23863 0.24253 0.24410 0.24542 Eigenvalues --- 0.24739 0.25156 0.25275 0.25975 0.26301 Eigenvalues --- 0.26564 0.26576 0.26661 0.27012 0.27653 Eigenvalues --- 0.28194 0.28426 0.28799 0.29007 0.29325 Eigenvalues --- 0.29451 0.29673 0.29832 0.30216 0.30857 Eigenvalues --- 0.31217 0.31898 0.33737 0.34417 0.47586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-3.60840016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88418 -1.36897 0.31742 0.33500 -0.16764 Iteration 1 RMS(Cart)= 0.00014993 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31927 0.00001 0.00002 0.00019 0.00021 5.31947 R2 6.88405 0.00000 -0.00028 -0.00005 -0.00033 6.88372 R3 7.14511 0.00001 0.00029 0.00004 0.00034 7.14545 R4 5.08315 -0.00004 0.00041 -0.00020 0.00022 5.08337 R5 5.09765 0.00005 0.00095 0.00008 0.00103 5.09868 R6 7.40281 -0.00001 0.00001 -0.00045 -0.00044 7.40237 R7 8.06256 0.00001 0.00019 -0.00010 0.00009 8.06265 R8 8.44077 0.00000 -0.00065 -0.00027 -0.00092 8.43984 R9 5.30441 0.00000 0.00007 0.00003 0.00010 5.30451 R10 5.19429 -0.00001 -0.00033 -0.00016 -0.00049 5.19380 R11 5.64268 0.00000 0.00116 0.00014 0.00130 5.64397 R12 8.53679 0.00000 -0.00028 -0.00010 -0.00038 8.53641 R13 6.88325 0.00001 0.00034 0.00005 0.00039 6.88365 R14 5.30330 0.00002 -0.00034 -0.00002 -0.00037 5.30293 R15 8.53246 0.00001 0.00026 0.00024 0.00050 8.53296 R16 7.32507 0.00001 0.00038 0.00009 0.00047 7.32554 R17 5.43638 0.00002 0.00000 0.00025 0.00025 5.43663 R18 7.32443 0.00000 0.00061 0.00011 0.00071 7.32514 R19 8.57195 0.00002 0.00196 0.00041 0.00237 8.57431 R20 5.24393 0.00004 0.00030 0.00019 0.00049 5.24442 R21 8.63878 0.00001 -0.00058 0.00012 -0.00046 8.63832 R22 8.63959 0.00001 -0.00059 0.00000 -0.00060 8.63899 R23 8.53907 -0.00001 0.00043 -0.00026 0.00017 8.53924 R24 7.14819 0.00001 -0.00039 -0.00001 -0.00039 7.14779 R25 5.19439 -0.00003 0.00009 -0.00025 -0.00016 5.19423 R26 7.45032 0.00000 -0.00006 -0.00004 -0.00010 7.45021 R27 5.27164 -0.00004 -0.00083 -0.00025 -0.00108 5.27056 R28 8.25508 0.00000 0.00184 0.00026 0.00210 8.25719 R29 7.45330 -0.00002 -0.00065 -0.00019 -0.00084 7.45246 R30 5.08353 -0.00002 -0.00041 -0.00027 -0.00068 5.08285 R31 5.34327 -0.00002 -0.00034 -0.00033 -0.00067 5.34259 R32 5.09938 -0.00001 0.00030 -0.00002 0.00028 5.09966 R33 8.06492 -0.00001 0.00059 -0.00033 0.00026 8.06518 R34 5.31912 0.00002 -0.00029 0.00008 -0.00021 5.31891 R35 7.14110 0.00001 0.00024 0.00016 0.00041 7.14151 R36 5.10100 -0.00002 0.00019 -0.00027 -0.00008 5.10092 R37 8.43903 0.00000 -0.00031 0.00011 -0.00020 8.43883 R38 5.36217 -0.00004 -0.00034 -0.00029 -0.00063 5.36154 R39 8.58256 0.00000 0.00061 -0.00018 0.00042 8.58298 R40 5.34549 -0.00002 0.00018 -0.00018 0.00001 5.34550 R41 8.06057 0.00000 0.00069 -0.00008 0.00061 8.06119 R42 5.34608 -0.00001 0.00075 -0.00006 0.00069 5.34676 R43 8.58431 -0.00001 0.00024 -0.00038 -0.00014 8.58417 R44 8.06022 0.00001 0.00101 -0.00011 0.00091 8.06113 R45 8.06795 -0.00001 -0.00035 -0.00054 -0.00089 8.06706 R46 8.06159 0.00000 0.00045 -0.00003 0.00042 8.06202 R47 5.19220 -0.00003 0.00032 -0.00025 0.00008 5.19227 R48 5.24830 -0.00001 -0.00009 -0.00010 -0.00018 5.24812 R49 5.24809 0.00000 -0.00035 -0.00012 -0.00047 5.24762 R50 7.14574 0.00000 0.00060 0.00004 0.00064 7.14637 R51 5.19257 0.00004 0.00107 0.00010 0.00117 5.19374 R52 8.65967 -0.00002 -0.00240 -0.00068 -0.00308 8.65659 R53 8.54038 -0.00001 0.00012 -0.00031 -0.00019 8.54019 R54 7.44756 0.00000 -0.00019 0.00003 -0.00016 7.44740 R55 8.25990 -0.00001 0.00143 0.00021 0.00164 8.26154 R56 5.27021 -0.00002 -0.00001 0.00008 0.00006 5.27028 R57 7.44571 0.00000 -0.00024 0.00018 -0.00006 7.44565 R58 5.09804 0.00002 0.00016 0.00004 0.00020 5.09824 R59 5.32199 0.00000 -0.00065 -0.00005 -0.00070 5.32129 R60 6.88938 -0.00001 -0.00068 -0.00022 -0.00089 6.88849 R61 5.08120 0.00005 0.00078 -0.00005 0.00074 5.08194 R62 7.40251 0.00000 0.00133 -0.00009 0.00125 7.40376 R63 5.09727 0.00002 0.00016 -0.00002 0.00014 5.09741 R64 5.09914 0.00002 -0.00006 -0.00007 -0.00013 5.09901 R65 5.30919 -0.00005 -0.00001 -0.00033 -0.00034 5.30885 R66 8.53807 -0.00001 -0.00013 -0.00013 -0.00026 8.53781 R67 5.19354 0.00000 0.00025 0.00003 0.00027 5.19382 R68 7.14434 0.00001 0.00032 0.00010 0.00043 7.14476 R69 7.14453 0.00001 -0.00010 0.00017 0.00007 7.14460 R70 5.19126 0.00000 0.00075 -0.00010 0.00065 5.19191 R71 8.53246 0.00001 0.00103 0.00022 0.00125 8.53371 R72 8.26061 -0.00001 0.00097 0.00015 0.00112 8.26173 R73 5.27163 -0.00004 -0.00043 -0.00011 -0.00054 5.27109 R74 7.44267 0.00000 -0.00045 0.00038 -0.00007 7.44260 R75 7.44768 -0.00001 -0.00026 0.00014 -0.00012 7.44755 R76 5.30757 -0.00002 0.00025 -0.00016 0.00009 5.30767 R77 6.88556 0.00000 -0.00123 0.00008 -0.00114 6.88442 R78 7.32125 -0.00001 0.00076 0.00000 0.00076 7.32201 R79 5.43077 0.00000 0.00023 0.00021 0.00044 5.43120 R80 7.31883 -0.00001 -0.00035 0.00003 -0.00033 7.31850 R81 5.32194 0.00000 -0.00011 -0.00008 -0.00020 5.32174 R82 5.08275 -0.00002 0.00033 -0.00026 0.00007 5.08281 R83 8.43866 0.00002 -0.00053 0.00016 -0.00037 8.43829 R84 5.32065 0.00002 -0.00042 0.00010 -0.00032 5.32033 R85 6.88656 0.00000 0.00014 0.00005 0.00019 6.88674 R86 5.08332 -0.00002 0.00039 -0.00011 0.00027 5.08360 R87 7.40438 -0.00001 0.00113 -0.00055 0.00058 7.40495 R88 5.30208 0.00003 0.00041 0.00008 0.00049 5.30256 R89 6.88946 -0.00001 -0.00042 -0.00022 -0.00065 6.88882 R90 5.30405 0.00000 0.00039 0.00002 0.00041 5.30446 R91 7.32347 0.00000 0.00069 0.00005 0.00074 7.32421 R92 5.43680 0.00000 0.00061 0.00017 0.00077 5.43757 R93 7.32493 0.00000 0.00061 -0.00008 0.00053 7.32546 R94 5.08111 0.00005 0.00040 -0.00002 0.00038 5.08149 R95 5.31999 0.00003 0.00029 0.00029 0.00058 5.32057 R96 5.37552 -0.00001 0.00026 -0.00014 0.00012 5.37563 R97 6.67711 0.00001 0.00031 0.00000 0.00031 6.67742 R98 7.63547 -0.00001 -0.00010 -0.00021 -0.00031 7.63516 R99 5.20818 0.00003 0.00068 0.00031 0.00098 5.20916 R100 5.30860 -0.00001 -0.00018 0.00010 -0.00007 5.30852 R101 8.23330 0.00001 0.00086 0.00034 0.00121 8.23451 R102 8.89309 0.00001 0.00029 0.00021 0.00050 8.89359 R103 9.33889 -0.00001 -0.00021 0.00002 -0.00019 9.33870 R104 4.99805 0.00002 -0.00002 0.00014 0.00012 4.99817 R105 5.22162 0.00000 -0.00016 -0.00011 -0.00027 5.22134 R106 7.96981 0.00001 0.00056 0.00013 0.00069 7.97050 R107 5.73993 0.00000 -0.00013 0.00010 -0.00003 5.73990 R108 6.67193 0.00001 0.00170 0.00036 0.00206 6.67398 R109 5.00082 -0.00002 0.00070 -0.00012 0.00058 5.00140 R110 7.97135 0.00001 0.00073 0.00013 0.00086 7.97221 R111 5.70024 0.00003 0.00121 -0.00001 0.00120 5.70144 R112 6.96889 0.00002 -0.00052 0.00005 -0.00048 6.96842 R113 5.50808 0.00006 0.00126 0.00036 0.00162 5.50970 R114 9.41739 0.00002 0.00149 0.00044 0.00193 9.41932 R115 9.41564 0.00003 0.00127 0.00050 0.00177 9.41741 R116 7.96918 0.00000 0.00089 0.00035 0.00124 7.97042 R117 7.63574 0.00000 0.00040 -0.00018 0.00022 7.63597 R118 5.22178 0.00003 0.00000 -0.00012 -0.00012 5.22166 R119 5.20793 0.00000 -0.00236 0.00052 -0.00184 5.20609 R120 5.09925 0.00002 0.00016 0.00016 0.00032 5.09957 R121 5.30730 0.00000 0.00062 -0.00001 0.00062 5.30792 R122 8.89307 0.00000 0.00083 0.00020 0.00103 8.89410 R123 5.36984 0.00003 0.00022 -0.00002 0.00020 5.37004 R124 7.62487 0.00001 0.00013 0.00021 0.00035 7.62521 R125 5.30937 0.00000 0.00028 0.00002 0.00030 5.30968 R126 9.34316 0.00001 -0.00089 0.00002 -0.00087 9.34229 R127 5.28459 0.00000 -0.00124 -0.00011 -0.00135 5.28324 R128 6.97775 0.00000 -0.00109 -0.00008 -0.00117 6.97658 R129 5.09886 0.00000 0.00001 -0.00002 -0.00001 5.09885 R130 8.89584 0.00000 0.00098 0.00012 0.00110 8.89694 R131 5.09913 0.00001 -0.00015 -0.00004 -0.00018 5.09895 R132 6.98054 -0.00001 -0.00203 -0.00031 -0.00234 6.97820 R133 8.89200 0.00000 0.00066 0.00019 0.00085 8.89285 R134 8.89710 -0.00001 0.00031 0.00000 0.00032 8.89741 R135 8.89369 0.00001 0.00041 0.00012 0.00053 8.89422 R136 5.21957 0.00003 0.00050 0.00019 0.00069 5.22026 R137 5.52336 -0.00002 0.00050 0.00013 0.00063 5.52399 R138 5.52171 -0.00002 0.00061 0.00021 0.00082 5.52253 R139 7.63247 0.00001 0.00005 0.00003 0.00008 7.63255 R140 5.22080 0.00001 0.00039 0.00000 0.00039 5.22120 R141 9.43756 -0.00002 0.00016 0.00002 0.00019 9.43774 R142 7.96905 0.00001 0.00066 0.00029 0.00096 7.97001 R143 5.31015 0.00002 0.00032 0.00020 0.00052 5.31067 R144 5.37426 0.00000 0.00021 -0.00009 0.00013 5.37439 R145 6.67949 0.00000 0.00064 -0.00029 0.00035 6.67984 R146 5.21174 -0.00004 0.00029 -0.00018 0.00011 5.21184 R147 8.24540 -0.00001 -0.00018 -0.00035 -0.00053 8.24487 R148 5.30883 0.00000 0.00060 0.00039 0.00099 5.30982 R149 5.30888 -0.00001 0.00029 0.00003 0.00032 5.30920 R150 4.99917 0.00000 0.00036 0.00002 0.00038 4.99956 R151 7.97027 0.00000 0.00028 0.00025 0.00052 7.97079 R152 5.22178 -0.00002 -0.00006 0.00006 0.00001 5.22179 R153 7.63448 -0.00001 0.00020 -0.00009 0.00011 7.63459 R154 7.62924 0.00000 -0.00002 0.00004 0.00003 7.62927 R155 5.22069 -0.00001 0.00008 -0.00013 -0.00005 5.22064 R156 7.96858 0.00002 0.00038 0.00005 0.00044 7.96902 R157 4.99926 -0.00001 0.00012 0.00000 0.00013 4.99939 R158 6.67825 0.00000 0.00001 -0.00029 -0.00027 6.67797 R159 5.37520 -0.00001 0.00029 -0.00011 0.00018 5.37538 R160 5.21006 0.00001 0.00051 -0.00007 0.00044 5.21050 R161 9.34115 0.00000 0.00016 0.00034 0.00050 9.34165 R162 5.37385 0.00000 0.00046 0.00000 0.00046 5.37431 R163 6.67590 0.00001 0.00052 -0.00029 0.00023 6.67613 R164 5.20669 0.00003 0.00053 -0.00002 0.00052 5.20721 R165 8.23246 0.00002 0.00109 0.00016 0.00125 8.23371 R166 4.99852 0.00003 0.00094 0.00010 0.00104 4.99956 R167 6.67649 0.00000 0.00094 0.00000 0.00094 6.67743 R168 4.99845 0.00000 -0.00005 0.00021 0.00016 4.99861 R169 5.20866 -0.00001 0.00015 -0.00002 0.00012 5.20878 R170 5.37409 0.00000 -0.00026 0.00001 -0.00025 5.37384 A1 1.69697 0.00000 0.00000 0.00000 0.00001 1.69698 A2 2.13732 0.00000 0.00011 0.00002 0.00014 2.13746 A3 1.78408 0.00000 0.00012 0.00006 0.00018 1.78427 A4 1.95962 0.00000 0.00023 0.00004 0.00027 1.95989 A5 1.56934 0.00000 -0.00017 -0.00002 -0.00019 1.56915 A6 0.88665 0.00000 -0.00007 0.00000 -0.00007 0.88658 A7 2.49598 0.00000 0.00017 -0.00001 0.00016 2.49614 A8 1.81923 0.00000 0.00022 0.00003 0.00026 1.81949 A9 2.24685 0.00000 -0.00006 0.00000 -0.00006 2.24679 A10 2.13804 0.00000 -0.00012 0.00000 -0.00012 2.13792 A11 1.38375 0.00000 0.00025 0.00005 0.00030 1.38405 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D1908 -1.94252 0.00000 -0.00005 0.00007 0.00002 -1.94250 D1909 -0.75404 0.00000 0.00004 0.00004 0.00009 -0.75395 D1910 2.92762 0.00000 -0.00008 0.00013 0.00006 2.92767 D1911 -3.09565 0.00000 0.00002 0.00006 0.00007 -3.09557 D1912 -0.47626 -0.00001 -0.00024 -0.00015 -0.00039 -0.47665 D1913 0.02893 0.00000 -0.00020 -0.00014 -0.00034 0.02859 D1914 -0.68478 -0.00001 -0.00011 -0.00013 -0.00023 -0.68502 D1915 0.50370 -0.00001 -0.00001 -0.00015 -0.00016 0.50353 D1916 -2.09784 0.00000 -0.00013 -0.00006 -0.00019 -2.09803 D1917 -1.83791 -0.00001 -0.00004 -0.00014 -0.00018 -1.83809 D1918 0.45848 0.00000 -0.00024 -0.00002 -0.00027 0.45822 D1919 0.96368 0.00000 -0.00021 -0.00001 -0.00022 0.96346 D1920 0.24996 0.00000 -0.00012 0.00000 -0.00011 0.24985 D1921 1.43844 0.00000 -0.00002 -0.00002 -0.00004 1.43840 D1922 -1.16309 0.00000 -0.00014 0.00007 -0.00007 -1.16316 D1923 -0.90317 0.00000 -0.00005 -0.00001 -0.00005 -0.90322 D1924 -0.95317 0.00000 0.00013 0.00000 0.00013 -0.95304 D1925 0.23713 0.00000 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0.00000 0.00009 -0.00009 0.00000 1.76321 D1944 1.04751 0.00000 -0.00002 -0.00003 -0.00005 1.04746 D1945 1.55323 0.00000 0.00014 0.00000 0.00014 1.55337 D1946 2.91531 0.00000 -0.00011 -0.00005 -0.00016 2.91514 D1947 -3.11037 0.00001 -0.00012 -0.00007 -0.00019 -3.11056 D1948 0.75232 0.00000 0.00009 -0.00001 0.00008 0.75241 D1949 1.94263 0.00000 0.00023 -0.00007 0.00016 1.94279 D1950 1.22694 -0.00001 0.00012 -0.00001 0.00011 1.22705 D1951 1.73265 0.00000 0.00027 0.00002 0.00030 1.73295 D1952 3.09473 -0.00001 0.00002 -0.00003 -0.00001 3.09472 D1953 -2.93095 0.00000 0.00002 -0.00005 -0.00003 -2.93098 D1954 0.74710 0.00000 -0.00003 -0.00009 -0.00012 0.74698 D1955 1.41017 0.00000 -0.00001 -0.00005 -0.00006 1.41010 D1956 0.80773 0.00000 -0.00010 -0.00005 -0.00015 0.80758 D1957 1.47079 0.00000 -0.00008 -0.00001 -0.00009 1.47070 D1958 -0.47184 0.00000 -0.00010 -0.00003 -0.00013 -0.47197 D1959 0.19122 0.00000 -0.00008 0.00001 -0.00007 0.19115 D1960 -1.12779 0.00001 0.00009 0.00001 0.00010 -1.12769 D1961 -0.46473 0.00001 0.00010 0.00005 0.00015 -0.46458 D1962 -0.82722 0.00000 -0.00028 -0.00005 -0.00033 -0.82755 D1963 -0.16416 0.00000 -0.00027 -0.00001 -0.00028 -0.16443 D1964 -1.56346 0.00000 -0.00013 -0.00001 -0.00014 -1.56360 D1965 -0.90039 0.00000 -0.00012 0.00003 -0.00008 -0.90048 D1966 -1.54889 0.00000 -0.00028 -0.00008 -0.00036 -1.54925 D1967 -1.83308 0.00000 -0.00011 -0.00003 -0.00014 -1.83322 D1968 -0.95741 0.00000 -0.00025 -0.00008 -0.00033 -0.95774 D1969 0.19276 0.00000 -0.00052 -0.00016 -0.00068 0.19208 D1970 0.86980 0.00000 -0.00063 -0.00010 -0.00073 0.86907 D1971 -0.26025 0.00000 -0.00029 -0.00014 -0.00043 -0.26068 D1972 -0.54444 0.00000 -0.00011 -0.00009 -0.00021 -0.54464 D1973 0.33123 0.00000 -0.00025 -0.00015 -0.00040 0.33083 D1974 1.48140 0.00000 -0.00053 -0.00022 -0.00075 1.48065 D1975 2.15844 0.00000 -0.00063 -0.00017 -0.00080 2.15764 D1976 -1.31764 0.00000 -0.00014 -0.00006 -0.00020 -1.31784 D1977 -1.60183 0.00000 0.00004 -0.00001 0.00003 -1.60180 D1978 -0.72616 0.00000 -0.00010 -0.00006 -0.00017 -0.72633 D1979 0.42401 0.00000 -0.00038 -0.00014 -0.00052 0.42349 D1980 1.10105 0.00000 -0.00048 -0.00008 -0.00057 1.10048 D1981 0.78113 0.00000 -0.00065 0.00000 -0.00065 0.78048 D1982 0.49694 0.00000 -0.00047 0.00005 -0.00042 0.49652 D1983 1.37261 0.00000 -0.00061 0.00000 -0.00062 1.37199 D1984 2.52278 0.00000 -0.00089 -0.00008 -0.00097 2.52182 D1985 -3.08337 0.00000 -0.00099 -0.00002 -0.00101 -3.08438 D1986 0.28452 0.00000 -0.00019 -0.00009 -0.00028 0.28425 D1987 0.00034 0.00000 -0.00001 -0.00004 -0.00005 0.00028 D1988 0.87600 0.00000 -0.00015 -0.00009 -0.00025 0.87576 D1989 2.02618 0.00000 -0.00043 -0.00017 -0.00060 2.02558 D1990 2.70321 0.00000 -0.00053 -0.00011 -0.00065 2.70257 D1991 -2.71774 0.00000 -0.00106 0.00011 -0.00095 -2.71870 D1992 -1.50163 0.00000 -0.00053 0.00012 -0.00041 -1.50204 D1993 -3.05516 0.00000 0.00044 0.00008 0.00052 -3.05464 D1994 1.87171 0.00001 0.00097 0.00013 0.00110 1.87282 D1995 -1.55670 -0.00001 0.00005 -0.00001 0.00004 -1.55666 D1996 0.76542 0.00000 0.00006 0.00001 0.00007 0.76549 D1997 -3.13332 0.00000 0.00009 0.00001 0.00010 -3.13322 D1998 2.39404 0.00000 0.00002 0.00000 0.00003 2.39407 D1999 1.55186 -0.00001 0.00008 0.00001 0.00009 1.55195 D2000 1.54811 0.00000 0.00002 0.00004 0.00005 1.54816 D2001 -0.00075 0.00000 0.00013 0.00003 0.00016 -0.00058 D2002 2.38370 0.00000 0.00016 0.00003 0.00020 2.38390 D2003 1.62788 0.00000 0.00009 0.00003 0.00012 1.62800 D2004 0.78569 0.00000 0.00015 0.00004 0.00019 0.78588 D2005 0.78194 0.00000 0.00008 0.00006 0.00015 0.78209 D2006 -2.38363 0.00000 0.00005 0.00004 0.00009 -2.38354 D2007 0.00082 0.00000 0.00008 0.00004 0.00013 0.00094 D2008 -0.75501 0.00000 0.00001 0.00004 0.00005 -0.75495 D2009 -1.59719 -0.00001 0.00007 0.00005 0.00012 -1.59707 D2010 -1.60094 0.00000 0.00000 0.00007 0.00008 -1.60086 D2011 -1.62904 0.00000 0.00005 0.00005 0.00011 -1.62893 D2012 0.75541 0.00000 0.00009 0.00006 0.00014 0.75555 D2013 -0.00042 0.00000 0.00002 0.00005 0.00007 -0.00035 D2014 -0.84260 0.00000 0.00007 0.00006 0.00014 -0.84247 D2015 -0.84635 0.00000 0.00001 0.00008 0.00009 -0.84626 D2016 -0.78709 0.00001 0.00028 0.00008 0.00036 -0.78673 D2017 1.59736 0.00001 0.00031 0.00008 0.00039 1.59775 D2018 0.84154 0.00001 0.00024 0.00007 0.00031 0.84185 D2019 -0.00065 0.00000 0.00030 0.00008 0.00038 -0.00026 D2020 -0.00440 0.00001 0.00023 0.00011 0.00034 -0.00406 D2021 -0.78465 0.00000 0.00028 0.00008 0.00036 -0.78429 D2022 1.59980 0.00001 0.00031 0.00008 0.00039 1.60019 D2023 0.84397 0.00000 0.00024 0.00008 0.00031 0.84429 D2024 0.00179 0.00000 0.00029 0.00009 0.00038 0.00217 D2025 -0.00196 0.00000 0.00023 0.00011 0.00034 -0.00162 D2026 -0.77992 0.00000 0.00017 0.00002 0.00019 -0.77972 D2027 0.19341 0.00000 -0.00037 -0.00009 -0.00046 0.19295 D2028 3.01832 0.00000 0.00002 -0.00003 -0.00001 3.01832 D2029 -2.36766 0.00000 0.00031 0.00001 0.00032 -2.36734 D2030 -1.44229 0.00000 0.00041 0.00004 0.00045 -1.44184 D2031 -1.44103 0.00000 0.00040 0.00001 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-0.92634 0.00000 0.00009 0.00005 0.00014 -0.92619 D2773 -0.00080 0.00000 -0.00010 0.00005 -0.00004 -0.00084 D2774 0.73166 0.00000 -0.00009 -0.00002 -0.00011 0.73156 D2775 -0.32789 0.00000 0.00015 0.00016 0.00031 -0.32758 D2776 -0.87197 0.00000 0.00001 0.00002 0.00003 -0.87194 D2777 0.66690 0.00000 -0.00011 0.00000 -0.00011 0.66679 D2778 -1.36919 0.00000 -0.00009 0.00003 -0.00005 -1.36925 D2779 1.32033 0.00000 0.00012 0.00002 0.00014 1.32046 D2780 0.26078 0.00001 0.00036 0.00019 0.00055 0.26133 D2781 -0.28331 0.00000 0.00022 0.00005 0.00027 -0.28304 D2782 1.25556 0.00001 0.00010 0.00004 0.00014 1.25570 D2783 -0.78053 0.00001 0.00012 0.00007 0.00019 -0.78034 D2784 1.60313 0.00000 -0.00005 -0.00001 -0.00006 1.60307 D2785 0.54358 0.00000 0.00019 0.00017 0.00036 0.54394 D2786 -0.00050 0.00000 0.00005 0.00003 0.00008 -0.00043 D2787 1.53837 0.00000 -0.00007 0.00001 -0.00006 1.53831 D2788 -0.49773 0.00000 -0.00005 0.00004 -0.00001 -0.49774 D2789 -1.09672 0.00000 -0.00031 -0.00006 -0.00036 -1.09708 D2790 -2.15627 0.00000 -0.00007 0.00012 0.00005 -2.15622 D2791 -2.70035 0.00000 -0.00021 -0.00002 -0.00023 -2.70058 D2792 -1.16148 0.00000 -0.00033 -0.00004 -0.00037 -1.16185 D2793 3.08561 0.00000 -0.00031 -0.00001 -0.00031 3.08530 D2794 -0.41755 0.00000 -0.00017 -0.00005 -0.00022 -0.41776 D2795 -1.47709 0.00000 0.00007 0.00013 0.00020 -1.47690 D2796 -2.02118 0.00000 -0.00007 -0.00001 -0.00008 -2.02126 D2797 -0.48231 0.00000 -0.00019 -0.00003 -0.00022 -0.48253 D2798 -2.51840 0.00000 -0.00017 0.00000 -0.00016 -2.51857 D2799 -1.60243 0.00000 0.00005 0.00000 0.00005 -1.60238 D2800 -0.54633 0.00000 0.00006 0.00000 0.00006 -0.54627 D2801 -1.53771 0.00000 0.00011 0.00002 0.00013 -1.53758 D2802 0.49766 0.00000 -0.00015 -0.00001 -0.00016 0.49750 D2803 0.00027 0.00000 -0.00011 0.00000 -0.00012 0.00015 D2804 -1.31875 0.00000 -0.00009 -0.00006 -0.00014 -1.31889 D2805 -0.26265 0.00000 -0.00007 -0.00006 -0.00013 -0.26278 D2806 -1.25403 0.00000 -0.00003 -0.00004 -0.00006 -1.25409 D2807 0.78134 0.00000 -0.00029 -0.00006 -0.00035 0.78099 D2808 0.28395 0.00000 -0.00025 -0.00006 -0.00031 0.28363 D2809 -0.73020 0.00000 0.00019 0.00000 0.00019 -0.73001 D2810 0.32590 0.00000 0.00020 0.00000 0.00020 0.32610 D2811 -0.66548 0.00000 0.00025 0.00002 0.00027 -0.66521 D2812 1.36989 0.00000 -0.00001 -0.00001 -0.00002 1.36987 D2813 0.87250 0.00000 0.00003 -0.00001 0.00002 0.87252 D2814 0.41699 0.00000 0.00032 0.00004 0.00036 0.41736 D2815 1.47309 0.00001 0.00033 0.00004 0.00038 1.47346 D2816 0.48171 0.00000 0.00038 0.00006 0.00044 0.48215 D2817 2.51708 0.00000 0.00012 0.00003 0.00016 2.51723 D2818 2.01969 0.00000 0.00016 0.00004 0.00020 2.01988 D2819 1.09590 0.00000 0.00025 0.00003 0.00028 1.09619 D2820 2.15200 0.00000 0.00026 0.00003 0.00030 2.15229 D2821 1.16062 0.00000 0.00031 0.00005 0.00036 1.16098 D2822 -3.08720 0.00000 0.00005 0.00002 0.00008 -3.08712 D2823 2.69860 0.00000 0.00009 0.00003 0.00012 2.69871 D2824 -0.20650 0.00000 -0.00025 0.00003 -0.00022 -0.20671 D2825 0.75571 0.00000 -0.00047 0.00003 -0.00044 0.75527 D2826 -1.05450 0.00000 -0.00023 0.00002 -0.00021 -1.05471 D2827 -0.09230 0.00000 -0.00046 0.00002 -0.00043 -0.09273 D2828 -0.84482 0.00000 0.00002 0.00008 0.00010 -0.84472 D2829 0.11738 0.00000 -0.00020 0.00008 -0.00012 0.11726 D2830 1.94189 0.00000 0.00034 0.00013 0.00046 1.94236 D2831 2.90410 0.00000 0.00011 0.00013 0.00024 2.90434 D2832 0.93081 0.00000 0.00011 0.00011 0.00022 0.93103 D2833 1.89302 0.00000 -0.00012 0.00011 -0.00001 1.89301 D2834 -0.18910 0.00000 0.00021 -0.00007 0.00014 -0.18897 D2835 -1.47026 0.00000 -0.00005 -0.00001 -0.00006 -1.47032 D2836 0.16429 0.00000 0.00033 0.00001 0.00033 0.16462 D2837 0.46566 0.00000 0.00011 -0.00008 0.00003 0.46569 D2838 -1.78588 0.00001 0.00003 -0.00002 0.00000 -1.78588 D2839 0.90038 0.00000 0.00018 -0.00006 0.00012 0.90051 D2840 0.47557 0.00000 0.00018 -0.00015 0.00003 0.47560 D2841 -0.80559 0.00000 -0.00008 -0.00009 -0.00016 -0.80575 D2842 0.82896 0.00000 0.00030 -0.00007 0.00023 0.82919 D2843 1.13033 -0.00001 0.00008 -0.00015 -0.00007 1.13026 D2844 -1.12121 0.00000 0.00000 -0.00010 -0.00010 -1.12131 D2845 1.56506 0.00000 0.00015 -0.00013 0.00002 1.56507 D2846 -0.00151 0.00000 0.00020 0.00007 0.00027 -0.00123 D2847 2.85545 0.00000 0.00026 0.00004 0.00030 2.85575 D2848 2.20444 0.00000 0.00018 0.00005 0.00023 2.20468 D2849 0.96603 0.00001 0.00051 0.00024 0.00075 0.96679 D2850 1.15086 0.00000 0.00016 0.00006 0.00021 1.15107 D2851 -1.15358 0.00000 0.00000 0.00008 0.00008 -1.15350 D2852 1.70338 0.00000 0.00006 0.00005 0.00011 1.70349 D2853 1.05237 0.00000 -0.00001 0.00005 0.00004 1.05242 D2854 -0.18604 0.00001 0.00032 0.00025 0.00056 -0.18548 D2855 -0.00121 0.00000 -0.00004 0.00006 0.00002 -0.00119 D2856 -2.20597 0.00000 -0.00015 0.00007 -0.00009 -2.20606 D2857 0.65098 0.00000 -0.00009 0.00004 -0.00006 0.65092 D2858 -0.00002 0.00000 -0.00017 0.00004 -0.00013 -0.00015 D2859 -1.23843 0.00000 0.00016 0.00023 0.00039 -1.23804 D2860 -1.05361 0.00000 -0.00020 0.00005 -0.00015 -1.05376 D2861 -2.85667 0.00000 -0.00004 0.00005 0.00001 -2.85666 D2862 0.00028 0.00000 0.00002 0.00002 0.00004 0.00032 D2863 -0.65072 0.00000 -0.00006 0.00003 -0.00003 -0.65075 D2864 -1.88913 0.00001 0.00027 0.00022 0.00049 -1.88864 D2865 -1.70431 0.00000 -0.00008 0.00003 -0.00005 -1.70436 D2866 -0.97396 0.00000 0.00006 0.00017 0.00022 -0.97374 D2867 1.88299 0.00000 0.00012 0.00014 0.00025 1.88324 D2868 1.23199 0.00000 0.00004 0.00014 0.00018 1.23217 D2869 -0.00642 0.00000 0.00037 0.00033 0.00070 -0.00572 D2870 0.17840 0.00000 0.00001 0.00015 0.00016 0.17856 D2871 1.78509 0.00000 -0.00011 0.00002 -0.00009 1.78500 D2872 0.19198 0.00000 -0.00011 -0.00005 -0.00016 0.19182 D2873 -0.47196 0.00000 -0.00004 0.00003 -0.00001 -0.47197 D2874 1.47223 0.00000 0.00001 -0.00006 -0.00005 1.47218 D2875 0.80829 0.00000 0.00008 0.00003 0.00010 0.80839 D2876 -0.16229 0.00000 -0.00025 -0.00008 -0.00032 -0.16261 D2877 -0.82624 -0.00001 -0.00018 0.00001 -0.00017 -0.82640 D2878 -0.46266 0.00000 0.00001 -0.00002 -0.00001 -0.46267 D2879 -1.12661 0.00000 0.00008 0.00007 0.00015 -1.12646 D2880 -0.89751 0.00000 -0.00003 -0.00007 -0.00011 -0.89761 D2881 -1.56145 -0.00001 0.00004 0.00002 0.00005 -1.56140 D2882 1.78779 0.00000 -0.00019 -0.00007 -0.00026 1.78753 D2883 1.12384 -0.00001 -0.00012 0.00002 -0.00010 1.12374 D2884 -1.50150 0.00000 0.00000 0.00006 0.00005 -1.50145 D2885 0.00054 0.00000 -0.00011 -0.00003 -0.00014 0.00040 D2886 0.78378 0.00000 -0.00009 -0.00004 -0.00013 0.78365 D2887 1.62841 0.00000 -0.00003 -0.00003 -0.00006 1.62835 D2888 0.78649 -0.00001 -0.00019 -0.00005 -0.00023 0.78626 D2889 2.38303 0.00000 -0.00007 -0.00002 -0.00010 2.38293 D2890 -0.78615 0.00001 -0.00006 0.00001 -0.00005 -0.78620 D2891 -0.00290 0.00001 -0.00004 0.00000 -0.00004 -0.00294 D2892 0.84173 0.00001 0.00002 0.00001 0.00003 0.84176 D2893 -0.00019 0.00000 -0.00014 -0.00001 -0.00014 -0.00034 D2894 1.59635 0.00001 -0.00002 0.00002 0.00000 1.59634 D2895 -1.62821 0.00000 0.00006 0.00001 0.00007 -1.62814 D2896 -0.84496 0.00000 0.00008 0.00000 0.00007 -0.84489 D2897 -0.00033 0.00000 0.00014 0.00001 0.00014 -0.00018 D2898 -0.84225 0.00000 -0.00002 -0.00001 -0.00003 -0.84228 D2899 0.75429 0.00001 0.00010 0.00001 0.00011 0.75440 D2900 -0.78220 0.00000 0.00006 -0.00004 0.00002 -0.78218 D2901 0.00104 0.00000 0.00008 -0.00005 0.00003 0.00107 D2902 0.84567 0.00000 0.00015 -0.00005 0.00010 0.84577 D2903 0.00375 -0.00001 -0.00001 -0.00006 -0.00007 0.00367 D2904 1.60029 0.00000 0.00010 -0.00004 0.00006 1.60035 D2905 -2.38362 0.00000 0.00004 0.00004 0.00009 -2.38354 D2906 -1.60038 0.00001 0.00006 0.00003 0.00009 -1.60029 D2907 -0.75574 0.00000 0.00013 0.00004 0.00016 -0.75558 D2908 -1.59767 0.00000 -0.00003 0.00002 -0.00001 -1.59768 D2909 -0.00113 0.00001 0.00008 0.00004 0.00013 -0.00100 D2910 -0.19019 0.00000 -0.00012 -0.00013 -0.00024 -0.19043 D2911 -1.47071 0.00000 -0.00010 -0.00005 -0.00015 -1.47086 D2912 0.90070 0.00000 -0.00010 -0.00010 -0.00020 0.90050 D2913 0.46482 0.00000 -0.00019 -0.00011 -0.00030 0.46453 D2914 0.16429 0.00000 0.00015 -0.00003 0.00012 0.16441 D2915 -1.78614 0.00000 -0.00001 -0.00006 -0.00007 -1.78621 D2916 0.47383 -0.00001 -0.00021 -0.00018 -0.00039 0.47344 D2917 -0.80670 -0.00001 -0.00019 -0.00010 -0.00029 -0.80699 D2918 1.56471 -0.00001 -0.00019 -0.00016 -0.00034 1.56437 D2919 1.12884 -0.00001 -0.00028 -0.00016 -0.00044 1.12840 D2920 0.82831 -0.00001 0.00006 -0.00009 -0.00003 0.82828 D2921 -1.12212 -0.00001 -0.00010 -0.00012 -0.00022 -1.12234 D2922 1.57198 0.00000 0.00018 -0.00005 0.00013 1.57211 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003137 0.001800 NO RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.266464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.147240 -2.223630 -3.557349 2 34 0 1.416974 -2.216618 -4.242556 3 48 0 1.467216 -4.504581 -2.617102 4 48 0 1.235887 0.006722 -2.636978 5 34 0 4.296363 -4.796701 -2.787170 6 34 0 5.451164 0.006869 -2.779909 7 48 0 4.147812 -4.191825 -0.170549 8 48 0 4.929221 0.000528 -0.001336 9 34 0 1.418623 -4.787461 0.174371 10 34 0 2.092018 0.000593 0.002888 11 48 0 1.236290 -2.293628 1.313246 12 34 0 5.453305 -2.410726 1.381717 13 48 0 4.149902 -1.968001 3.701983 14 34 0 5.451532 2.405595 1.394467 15 34 0 1.419651 -2.567652 4.041806 16 48 0 1.235145 2.287227 1.325146 17 48 0 1.467466 -0.012001 5.207415 18 34 0 1.417912 2.548907 4.054998 19 34 0 4.295796 -0.013864 5.543749 20 48 0 4.148111 1.949885 3.711697 21 48 0 4.147932 4.194751 -0.148345 22 34 0 1.417495 4.786703 0.199174 23 48 0 1.465395 4.519455 -2.593655 24 34 0 4.295247 4.810776 -2.762838 25 48 0 4.148251 2.242528 -3.545949 26 34 0 1.417105 2.239305 -4.230060 27 48 0 -1.545215 -2.460469 -3.949083 28 34 0 -4.362636 -2.337405 -4.322053 29 48 0 -4.232412 -4.174913 -2.424109 30 48 0 -4.558361 0.006361 -2.871980 31 34 0 -1.350920 -5.005222 -2.907375 32 34 0 -1.553004 0.007001 -2.606379 33 48 0 -1.545356 -4.651056 -0.182220 34 48 0 -2.247168 -0.000744 0.001380 35 34 0 -4.358976 -4.919252 0.112535 36 34 0 -5.042938 -0.001258 0.003068 37 48 0 -4.553100 -2.501938 1.435405 38 34 0 -1.552409 -2.262748 1.297876 39 48 0 -1.539940 -2.193291 4.107277 40 34 0 -1.553967 2.255872 1.308168 41 34 0 -4.356548 -2.578228 4.190287 42 48 0 -4.555951 2.492286 1.447192 43 48 0 -4.228157 -0.012973 4.824679 44 34 0 -4.357647 2.555149 4.202600 45 34 0 -1.347394 -0.014915 5.787785 46 48 0 -1.540666 2.169699 4.116649 47 48 0 -1.546589 4.652421 -0.158060 48 34 0 -4.362737 4.917096 0.137549 49 48 0 -4.235268 4.185355 -2.401702 50 34 0 -1.353289 5.021000 -2.881985 51 48 0 -1.546576 2.481339 -3.935712 52 34 0 -4.362869 2.357877 -4.309807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055684 0.0049750 0.0049725 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.2221800518 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65910. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94756324 A.U. after 15 cycles Convg = 0.6441D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65910. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000059003 -0.000033050 -0.000035688 2 34 0.000002418 0.000001231 0.000019279 3 48 -0.000009707 -0.000048261 0.000000074 4 48 -0.000117060 -0.000081513 0.000124593 5 34 -0.000074568 -0.000000944 -0.000017308 6 34 -0.000018930 0.000057067 -0.000049969 7 48 -0.000028569 0.000028816 -0.000108562 8 48 0.000010805 0.000054047 0.000117333 9 34 0.000005901 0.000076367 0.000080939 10 34 0.000068511 0.000043831 -0.000119540 11 48 -0.000076436 0.000066605 0.000022730 12 34 -0.000019623 -0.000039724 0.000006761 13 48 0.000013026 -0.000027720 0.000050537 14 34 0.000043397 -0.000067468 -0.000071193 15 34 -0.000040594 0.000053370 0.000034479 16 48 0.000060379 -0.000052364 0.000046664 17 48 0.000011014 -0.000093381 0.000014770 18 34 0.000078097 -0.000009854 -0.000016653 19 34 -0.000042715 0.000048537 -0.000060144 20 48 0.000013048 0.000042430 0.000041402 21 48 -0.000046067 -0.000095777 -0.000002072 22 34 0.000023808 0.000052968 0.000073066 23 48 0.000019847 -0.000081362 -0.000025333 24 34 -0.000028539 0.000075237 -0.000041368 25 48 0.000029316 -0.000007247 0.000035659 26 34 0.000025717 -0.000006408 0.000058148 27 48 -0.000020144 0.000035064 0.000038183 28 34 -0.000011739 -0.000038698 -0.000038381 29 48 0.000118509 0.000083656 0.000015648 30 48 -0.000095053 -0.000140493 -0.000023389 31 34 -0.000049941 -0.000108276 0.000048513 32 34 0.000025440 -0.000035885 -0.000085529 33 48 0.000044677 0.000082576 -0.000125938 34 48 -0.000005262 0.000019356 0.000092769 35 34 -0.000048557 -0.000049363 0.000085426 36 34 0.000084045 0.000115776 0.000004210 37 48 -0.000043106 0.000026928 0.000006091 38 34 0.000028150 -0.000024914 -0.000080707 39 48 -0.000053146 0.000063027 0.000010667 40 34 -0.000026922 0.000021220 -0.000115902 41 34 -0.000011193 -0.000011211 -0.000006722 42 48 0.000037596 0.000016687 -0.000040967 43 48 0.000020859 0.000043924 -0.000001316 44 34 0.000015574 -0.000047429 -0.000014329 45 34 0.000009902 -0.000053751 0.000030538 46 48 0.000002520 0.000027752 0.000070095 47 48 0.000020773 0.000016498 -0.000032106 48 34 0.000023083 -0.000004590 -0.000010113 49 48 -0.000006149 0.000041231 -0.000010733 50 34 -0.000018845 -0.000020474 0.000020496 51 48 0.000030684 -0.000008117 -0.000041883 52 34 -0.000033231 -0.000005925 0.000026777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140493 RMS 0.000053144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049450 RMS 0.000004637 Search for a local minimum. Step number 69 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 DE= -5.18D-07 DEPred=-7.27D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 2.52D-02 DXMaxT set to 3.75D-01 ITU= 0 -1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00071 0.00216 0.00273 0.00389 0.00589 Eigenvalues --- 0.00648 0.00805 0.00879 0.01027 0.01084 Eigenvalues --- 0.01204 0.01288 0.01355 0.01396 0.01486 Eigenvalues --- 0.01564 0.01627 0.01720 0.01789 0.01860 Eigenvalues --- 0.01874 0.01962 0.02006 0.02063 0.02094 Eigenvalues --- 0.02239 0.02254 0.02291 0.02342 0.02398 Eigenvalues --- 0.02503 0.02530 0.02607 0.02629 0.02670 Eigenvalues --- 0.02724 0.02825 0.02869 0.02960 0.02997 Eigenvalues --- 0.03045 0.03165 0.03236 0.03398 0.03456 Eigenvalues --- 0.03491 0.03528 0.03574 0.03661 0.03733 Eigenvalues --- 0.03782 0.03800 0.03846 0.03998 0.04115 Eigenvalues --- 0.04326 0.04453 0.04540 0.04636 0.04723 Eigenvalues --- 0.04756 0.04766 0.04851 0.05034 0.05117 Eigenvalues --- 0.05252 0.05471 0.05582 0.05739 0.05844 Eigenvalues --- 0.05937 0.06039 0.06221 0.06526 0.06574 Eigenvalues --- 0.06928 0.07333 0.07531 0.08406 0.09272 Eigenvalues --- 0.09705 0.10147 0.11460 0.11920 0.12304 Eigenvalues --- 0.13082 0.13323 0.13507 0.14234 0.14424 Eigenvalues --- 0.14547 0.14741 0.15184 0.15333 0.15891 Eigenvalues --- 0.16235 0.16423 0.16574 0.16851 0.17338 Eigenvalues --- 0.17389 0.17964 0.18227 0.18681 0.18805 Eigenvalues --- 0.19119 0.19225 0.19821 0.20199 0.20309 Eigenvalues --- 0.20842 0.20963 0.21175 0.21354 0.21772 Eigenvalues --- 0.21970 0.22190 0.22531 0.22650 0.22905 Eigenvalues --- 0.23440 0.23835 0.24203 0.24290 0.24527 Eigenvalues --- 0.24683 0.25169 0.25295 0.25966 0.26297 Eigenvalues --- 0.26566 0.26657 0.26682 0.26948 0.27670 Eigenvalues --- 0.28211 0.28327 0.28511 0.29005 0.29327 Eigenvalues --- 0.29356 0.29637 0.29709 0.30079 0.30788 Eigenvalues --- 0.31045 0.31894 0.33739 0.34414 0.47532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.87462030D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48822 -2.07804 0.70534 -0.01884 -0.09668 Iteration 1 RMS(Cart)= 0.00013917 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31947 0.00002 0.00007 0.00041 0.00048 5.31995 R2 6.88372 0.00000 0.00048 0.00032 0.00081 6.88453 R3 7.14545 0.00001 0.00042 0.00022 0.00064 7.14609 R4 5.08337 -0.00004 -0.00014 -0.00018 -0.00033 5.08304 R5 5.09868 0.00002 0.00081 0.00017 0.00098 5.09966 R6 7.40237 0.00000 -0.00002 0.00001 -0.00001 7.40236 R7 8.06265 0.00001 0.00015 -0.00003 0.00012 8.06276 R8 8.43984 0.00000 -0.00099 0.00011 -0.00088 8.43896 R9 5.30451 0.00000 0.00013 0.00002 0.00014 5.30466 R10 5.19380 0.00000 -0.00025 -0.00002 -0.00026 5.19353 R11 5.64397 0.00000 0.00172 -0.00027 0.00145 5.64542 R12 8.53641 0.00000 -0.00014 0.00012 -0.00003 8.53638 R13 6.88365 0.00001 0.00071 0.00014 0.00085 6.88449 R14 5.30293 0.00003 -0.00013 -0.00008 -0.00021 5.30272 R15 8.53296 0.00002 0.00089 0.00003 0.00092 8.53389 R16 7.32554 0.00000 0.00043 0.00002 0.00045 7.32599 R17 5.43663 0.00002 0.00009 0.00054 0.00063 5.43726 R18 7.32514 0.00001 0.00021 0.00006 0.00026 7.32541 R19 8.57431 0.00001 0.00160 0.00048 0.00208 8.57639 R20 5.24442 0.00004 0.00058 0.00008 0.00066 5.24508 R21 8.63832 0.00001 -0.00005 0.00000 -0.00005 8.63827 R22 8.63899 0.00000 -0.00018 -0.00007 -0.00025 8.63874 R23 8.53924 -0.00001 0.00007 -0.00056 -0.00049 8.53876 R24 7.14779 0.00000 -0.00043 -0.00010 -0.00053 7.14726 R25 5.19423 -0.00002 -0.00023 -0.00009 -0.00032 5.19391 R26 7.45021 0.00000 0.00014 -0.00020 -0.00006 7.45015 R27 5.27056 -0.00003 -0.00096 -0.00002 -0.00098 5.26958 R28 8.25719 0.00000 0.00135 0.00032 0.00167 8.25886 R29 7.45246 -0.00001 -0.00092 -0.00019 -0.00111 7.45135 R30 5.08285 0.00001 -0.00060 0.00010 -0.00049 5.08236 R31 5.34259 0.00000 -0.00054 -0.00001 -0.00055 5.34204 R32 5.09966 0.00000 0.00012 0.00017 0.00028 5.09994 R33 8.06518 -0.00002 0.00013 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8.65659 -0.00002 -0.00224 -0.00070 -0.00294 8.65365 R53 8.54019 -0.00002 -0.00021 -0.00070 -0.00091 8.53928 R54 7.44740 0.00000 0.00003 -0.00011 -0.00007 7.44733 R55 8.26154 -0.00001 0.00075 0.00038 0.00113 8.26266 R56 5.27028 -0.00003 -0.00009 0.00001 -0.00008 5.27020 R57 7.44565 0.00000 -0.00035 0.00053 0.00018 7.44583 R58 5.09824 0.00001 0.00010 0.00024 0.00034 5.09857 R59 5.32129 0.00001 -0.00045 0.00003 -0.00042 5.32087 R60 6.88849 0.00000 -0.00081 -0.00037 -0.00118 6.88731 R61 5.08194 0.00003 0.00069 -0.00010 0.00058 5.08252 R62 7.40376 -0.00001 0.00103 -0.00033 0.00071 7.40446 R63 5.09741 0.00002 0.00013 0.00025 0.00037 5.09778 R64 5.09901 0.00002 -0.00002 0.00019 0.00018 5.09919 R65 5.30885 -0.00003 -0.00040 -0.00042 -0.00082 5.30803 R66 8.53781 -0.00001 0.00010 -0.00070 -0.00059 8.53721 R67 5.19382 0.00001 0.00030 0.00001 0.00031 5.19412 R68 7.14476 0.00001 -0.00006 0.00031 0.00026 7.14502 R69 7.14460 0.00001 -0.00012 0.00003 -0.00009 7.14451 R70 5.19191 -0.00001 0.00029 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0.00002 0.00005 0.00007 1.04754 D1945 1.55337 0.00000 0.00009 0.00010 0.00020 1.55357 D1946 2.91514 0.00000 -0.00014 0.00008 -0.00005 2.91509 D1947 -3.11056 0.00000 -0.00015 0.00008 -0.00007 -3.11063 D1948 0.75241 0.00000 0.00008 0.00009 0.00017 0.75258 D1949 1.94279 0.00000 0.00024 -0.00004 0.00020 1.94299 D1950 1.22705 0.00000 0.00015 0.00008 0.00023 1.22727 D1951 1.73295 0.00000 0.00022 0.00013 0.00036 1.73331 D1952 3.09472 0.00000 -0.00001 0.00011 0.00011 3.09483 D1953 -2.93098 0.00000 -0.00002 0.00011 0.00009 -2.93089 D1954 0.74698 0.00000 -0.00027 0.00015 -0.00012 0.74686 D1955 1.41010 0.00000 -0.00017 0.00008 -0.00009 1.41001 D1956 0.80758 0.00000 -0.00019 0.00014 -0.00005 0.80753 D1957 1.47070 0.00000 -0.00009 0.00007 -0.00002 1.47068 D1958 -0.47197 0.00001 -0.00015 0.00012 -0.00002 -0.47199 D1959 0.19115 0.00000 -0.00004 0.00005 0.00001 0.19116 D1960 -1.12769 0.00001 0.00011 0.00012 0.00022 -1.12747 D1961 -0.46458 0.00000 0.00021 0.00005 0.00025 -0.46432 D1962 -0.82755 0.00001 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0.00010 -1.12636 D2880 -0.89761 0.00000 -0.00015 -0.00007 -0.00022 -0.89783 D2881 -1.56140 0.00000 -0.00008 0.00003 -0.00005 -1.56145 D2882 1.78753 0.00000 -0.00021 0.00002 -0.00019 1.78734 D2883 1.12374 0.00000 -0.00013 0.00012 -0.00002 1.12373 D2884 -1.50145 0.00000 0.00008 0.00013 0.00021 -1.50123 D2885 0.00040 0.00000 -0.00017 0.00003 -0.00014 0.00026 D2886 0.78365 0.00000 -0.00013 0.00002 -0.00012 0.78353 D2887 1.62835 0.00000 -0.00010 0.00005 -0.00005 1.62831 D2888 0.78626 0.00000 -0.00023 0.00005 -0.00018 0.78608 D2889 2.38293 0.00000 -0.00012 0.00010 -0.00002 2.38292 D2890 -0.78620 0.00001 -0.00009 0.00004 -0.00005 -0.78624 D2891 -0.00294 0.00001 -0.00006 0.00003 -0.00003 -0.00298 D2892 0.84176 0.00001 -0.00002 0.00006 0.00004 0.84180 D2893 -0.00034 0.00000 -0.00015 0.00006 -0.00009 -0.00043 D2894 1.59634 0.00001 -0.00004 0.00011 0.00007 1.59641 D2895 -1.62814 0.00000 0.00009 -0.00005 0.00003 -1.62811 D2896 -0.84489 0.00000 0.00012 -0.00007 0.00005 -0.84484 D2897 -0.00018 0.00000 0.00016 -0.00004 0.00012 -0.00006 D2898 -0.84228 0.00000 0.00002 -0.00003 -0.00001 -0.84229 D2899 0.75440 0.00000 0.00013 0.00002 0.00015 0.75455 D2900 -0.78218 0.00000 -0.00007 -0.00009 -0.00016 -0.78235 D2901 0.00107 0.00000 -0.00004 -0.00011 -0.00015 0.00092 D2902 0.84577 0.00000 0.00000 -0.00008 -0.00008 0.84570 D2903 0.00367 0.00000 -0.00013 -0.00007 -0.00021 0.00347 D2904 1.60035 0.00000 -0.00002 -0.00002 -0.00005 1.60031 D2905 -2.38354 0.00000 0.00011 -0.00004 0.00007 -2.38346 D2906 -1.60029 0.00000 0.00015 -0.00006 0.00009 -1.60020 D2907 -0.75558 0.00000 0.00019 -0.00003 0.00016 -0.75542 D2908 -1.59768 0.00000 0.00005 -0.00002 0.00003 -1.59765 D2909 -0.00100 0.00001 0.00016 0.00003 0.00019 -0.00081 D2910 -0.19043 0.00000 -0.00015 -0.00018 -0.00032 -0.19075 D2911 -1.47086 0.00000 -0.00009 -0.00006 -0.00015 -1.47101 D2912 0.90050 0.00000 -0.00007 -0.00014 -0.00022 0.90028 D2913 0.46453 0.00000 -0.00022 -0.00010 -0.00032 0.46421 D2914 0.16441 0.00000 0.00008 -0.00006 0.00002 0.16443 D2915 -1.78621 0.00000 -0.00004 -0.00011 -0.00015 -1.78636 D2916 0.47344 -0.00001 -0.00025 -0.00024 -0.00050 0.47294 D2917 -0.80699 0.00000 -0.00020 -0.00013 -0.00033 -0.80732 D2918 1.56437 -0.00001 -0.00018 -0.00021 -0.00039 1.56398 D2919 1.12840 -0.00001 -0.00033 -0.00017 -0.00049 1.12790 D2920 0.82828 0.00000 -0.00002 -0.00013 -0.00015 0.82813 D2921 -1.12234 -0.00001 -0.00015 -0.00017 -0.00033 -1.12267 D2922 1.57211 0.00000 0.00010 -0.00011 -0.00001 1.57210 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-6.567139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.147118 -2.189827 -3.578632 2 34 0 1.416671 -2.175970 -4.264059 3 48 0 1.466256 -4.479504 -2.660594 4 48 0 1.235319 0.031788 -2.637386 5 34 0 4.295741 -4.769963 -2.832983 6 34 0 5.451667 0.033230 -2.779426 7 48 0 4.147249 -4.190449 -0.210894 8 48 0 4.929602 -0.000075 -0.001364 9 34 0 1.417592 -4.788322 0.128017 10 34 0 2.092838 0.000119 0.002214 11 48 0 1.235852 -2.305642 1.290980 12 34 0 5.452948 -2.424634 1.358373 13 48 0 4.149538 -2.004160 3.682980 14 34 0 5.452439 2.391435 1.417548 15 34 0 1.419404 -2.606477 4.017138 16 48 0 1.235578 2.273332 1.346755 17 48 0 1.467968 -0.062420 5.206788 18 34 0 1.418314 2.509242 4.079119 19 34 0 4.297069 -0.067324 5.543246 20 48 0 4.148521 1.913827 3.730314 21 48 0 4.148363 4.194786 -0.108404 22 34 0 1.417990 4.783748 0.244874 23 48 0 1.466401 4.543558 -2.550687 24 34 0 4.296307 4.836232 -2.716731 25 48 0 4.147868 2.275554 -3.524724 26 34 0 1.416383 2.279268 -4.209107 27 48 0 -1.546293 -2.422295 -3.972689 28 34 0 -4.363720 -2.295381 -4.344323 29 48 0 -4.233780 -4.151012 -2.463777 30 48 0 -4.558771 0.034776 -2.872410 31 34 0 -1.352347 -4.977057 -2.954915 32 34 0 -1.553044 0.032014 -2.606001 33 48 0 -1.545844 -4.648903 -0.226393 34 48 0 -2.248402 -0.000241 0.001371 35 34 0 -4.359683 -4.919434 0.065668 36 34 0 -5.043643 -0.000402 0.003282 37 48 0 -4.553609 -2.514776 1.411734 38 34 0 -1.552802 -2.274435 1.275977 39 48 0 -1.540275 -2.232262 4.086086 40 34 0 -1.553185 2.243109 1.329757 41 34 0 -4.356890 -2.617606 4.165879 42 48 0 -4.554886 2.479003 1.471466 43 48 0 -4.228013 -0.058531 4.825224 44 34 0 -4.357017 2.515336 4.227267 45 34 0 -1.347086 -0.070649 5.787784 46 48 0 -1.540157 2.129970 4.137599 47 48 0 -1.545157 4.653866 -0.113132 48 34 0 -4.361314 4.916485 0.185777 49 48 0 -4.234204 4.209499 -2.361012 50 34 0 -1.352720 5.048437 -2.833726 51 48 0 -1.546184 2.519046 -3.912023 52 34 0 -4.362582 2.400540 -4.286663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055683 0.0049746 0.0049725 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.1112672661 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65910. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94756681 A.U. after 9 cycles Convg = 0.4910D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65910. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000021467 0.000004947 -0.000040548 2 34 0.000024460 -0.000005367 0.000023988 3 48 -0.000022360 -0.000039162 -0.000004699 4 48 -0.000080728 -0.000057488 0.000096077 5 34 -0.000060939 -0.000032847 -0.000006712 6 34 -0.000020993 -0.000008811 -0.000012250 7 48 -0.000027209 0.000052905 -0.000102319 8 48 0.000012276 0.000072471 0.000096423 9 34 0.000029344 0.000064638 0.000071355 10 34 0.000059342 0.000034072 -0.000077402 11 48 -0.000064393 0.000093342 0.000018970 12 34 -0.000003744 -0.000022860 0.000008489 13 48 -0.000010074 -0.000011273 0.000020053 14 34 0.000035603 -0.000071814 -0.000041409 15 34 -0.000052979 -0.000003705 0.000032938 16 48 0.000040387 -0.000039859 0.000038909 17 48 0.000011160 -0.000059689 -0.000006678 18 34 0.000087310 -0.000007020 -0.000023902 19 34 -0.000019736 0.000010252 0.000000624 20 48 -0.000003396 0.000025884 0.000016000 21 48 -0.000033819 -0.000082030 -0.000019084 22 34 0.000023213 0.000039143 0.000038101 23 48 0.000016537 -0.000068305 0.000012097 24 34 -0.000014027 0.000046508 -0.000001930 25 48 0.000035197 0.000005530 0.000020638 26 34 -0.000001705 0.000006750 -0.000013566 27 48 0.000012841 0.000041804 0.000025914 28 34 -0.000003962 -0.000029800 -0.000044860 29 48 0.000106744 0.000084824 -0.000003307 30 48 -0.000097253 -0.000112615 -0.000026417 31 34 -0.000101237 -0.000119154 0.000025588 32 34 0.000007190 -0.000043496 -0.000038857 33 48 0.000031781 0.000083669 -0.000109574 34 48 0.000000309 0.000002578 0.000065813 35 34 -0.000053553 -0.000030438 0.000089835 36 34 0.000077356 0.000098461 0.000003771 37 48 -0.000041390 0.000026196 0.000004018 38 34 0.000058967 -0.000008921 -0.000077707 39 48 -0.000061653 0.000055307 0.000017167 40 34 -0.000001256 0.000028712 -0.000095343 41 34 -0.000024169 -0.000024934 -0.000008450 42 48 0.000025296 0.000019092 -0.000013293 43 48 0.000033461 0.000026300 -0.000005881 44 34 0.000028765 -0.000036702 -0.000027247 45 34 -0.000014658 -0.000046449 0.000030906 46 48 -0.000007568 0.000017197 0.000074031 47 48 0.000008781 0.000002149 -0.000002779 48 34 0.000001787 -0.000065341 -0.000026754 49 48 0.000012557 0.000096881 -0.000019454 50 34 -0.000012336 0.000008189 -0.000000838 51 48 0.000033918 0.000007751 -0.000014740 52 34 -0.000000911 -0.000027469 0.000034297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119154 RMS 0.000046457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047323 RMS 0.000004076 Search for a local minimum. Step number 70 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 DE= -3.58D-06 DEPred=-6.57D-07 R= 5.44D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 6.3067D-01 6.8224D-02 Trust test= 5.44D+00 RLast= 2.27D-02 DXMaxT set to 3.75D-01 ITU= 1 0 -1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00069 0.00204 0.00255 0.00348 0.00523 Eigenvalues --- 0.00594 0.00803 0.00870 0.01034 0.01089 Eigenvalues --- 0.01210 0.01279 0.01342 0.01392 0.01481 Eigenvalues --- 0.01568 0.01631 0.01715 0.01781 0.01841 Eigenvalues --- 0.01859 0.01923 0.02018 0.02041 0.02104 Eigenvalues --- 0.02224 0.02254 0.02286 0.02339 0.02354 Eigenvalues --- 0.02426 0.02559 0.02595 0.02636 0.02671 Eigenvalues --- 0.02722 0.02820 0.02857 0.02968 0.02976 Eigenvalues --- 0.03045 0.03144 0.03228 0.03384 0.03447 Eigenvalues --- 0.03484 0.03527 0.03569 0.03661 0.03737 Eigenvalues --- 0.03778 0.03794 0.03843 0.03996 0.04083 Eigenvalues --- 0.04293 0.04416 0.04504 0.04623 0.04650 Eigenvalues --- 0.04755 0.04792 0.04826 0.05033 0.05116 Eigenvalues --- 0.05247 0.05467 0.05559 0.05672 0.05833 Eigenvalues --- 0.05932 0.06033 0.06212 0.06481 0.06566 Eigenvalues --- 0.06890 0.07371 0.07499 0.08409 0.09254 Eigenvalues --- 0.10005 0.10094 0.11141 0.11820 0.12328 Eigenvalues --- 0.12971 0.13285 0.13387 0.14228 0.14299 Eigenvalues --- 0.14493 0.14681 0.15096 0.15328 0.15919 Eigenvalues --- 0.16154 0.16287 0.16568 0.16792 0.17218 Eigenvalues --- 0.17350 0.17921 0.18220 0.18674 0.18794 Eigenvalues --- 0.19111 0.19188 0.19819 0.20083 0.20304 Eigenvalues --- 0.20849 0.20888 0.21175 0.21306 0.21764 Eigenvalues --- 0.21980 0.22148 0.22493 0.22662 0.22898 Eigenvalues --- 0.23470 0.23912 0.24056 0.24285 0.24541 Eigenvalues --- 0.24674 0.25168 0.25288 0.25981 0.26301 Eigenvalues --- 0.26560 0.26621 0.26669 0.26989 0.27647 Eigenvalues --- 0.28076 0.28231 0.28574 0.29018 0.29280 Eigenvalues --- 0.29330 0.29571 0.29694 0.30087 0.30741 Eigenvalues --- 0.30982 0.31957 0.33733 0.34411 0.47433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-2.41264075D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.57724 -2.05230 0.08238 0.71679 -0.32411 Iteration 1 RMS(Cart)= 0.00015107 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31995 0.00001 0.00072 0.00001 0.00073 5.32069 R2 6.88453 0.00000 0.00111 -0.00040 0.00071 6.88524 R3 7.14609 0.00001 0.00079 -0.00030 0.00049 7.14658 R4 5.08304 -0.00003 -0.00071 -0.00004 -0.00075 5.08229 R5 5.09966 0.00000 0.00055 0.00013 0.00068 5.10033 R6 7.40236 0.00000 -0.00018 -0.00039 -0.00057 7.40179 R7 8.06276 0.00000 -0.00009 -0.00012 -0.00021 8.06255 R8 8.43896 -0.00001 -0.00070 -0.00038 -0.00108 8.43788 R9 5.30466 -0.00001 0.00015 -0.00019 -0.00004 5.30462 R10 5.19353 0.00000 -0.00012 -0.00021 -0.00033 5.19320 R11 5.64542 -0.00001 0.00099 -0.00045 0.00054 5.64596 R12 8.53638 -0.00001 0.00015 -0.00029 -0.00013 8.53625 R13 6.88449 0.00001 0.00084 -0.00002 0.00082 6.88532 R14 5.30272 0.00004 -0.00019 0.00022 0.00003 5.30275 R15 8.53389 0.00002 0.00087 0.00015 0.00102 8.53491 R16 7.32599 0.00000 0.00038 -0.00024 0.00015 7.32613 R17 5.43726 0.00001 0.00101 -0.00011 0.00090 5.43815 R18 7.32541 0.00001 -0.00002 -0.00010 -0.00012 7.32529 R19 8.57639 0.00000 0.00167 0.00012 0.00179 8.57818 R20 5.24508 0.00003 0.00056 0.00016 0.00072 5.24581 R21 8.63827 0.00001 0.00018 -0.00001 0.00017 8.63844 R22 8.63874 0.00000 -0.00005 -0.00007 -0.00012 8.63862 R23 8.53876 -0.00001 -0.00098 -0.00017 -0.00115 8.53761 R24 7.14726 0.00000 -0.00034 -0.00003 -0.00038 7.14689 R25 5.19391 0.00000 -0.00044 0.00002 -0.00042 5.19350 R26 7.45015 0.00000 -0.00028 -0.00030 -0.00058 7.44957 R27 5.26958 -0.00001 -0.00070 -0.00033 -0.00103 5.26854 R28 8.25886 0.00000 0.00121 0.00013 0.00134 8.26019 R29 7.45135 -0.00001 -0.00103 -0.00034 -0.00137 7.44998 R30 5.08236 0.00003 -0.00029 -0.00002 -0.00031 5.08204 R31 5.34204 0.00001 -0.00056 0.00004 -0.00052 5.34152 R32 5.09994 -0.00001 0.00019 -0.00001 0.00018 5.10013 R33 8.06522 -0.00002 -0.00043 -0.00045 -0.00088 8.06433 R34 5.31928 0.00003 0.00064 0.00001 0.00066 5.31994 R35 7.14215 0.00001 0.00058 0.00024 0.00081 7.14297 R36 5.10070 -0.00002 -0.00049 -0.00005 -0.00054 5.10016 R37 8.43887 -0.00001 0.00008 -0.00005 0.00003 8.43890 R38 5.36071 -0.00002 -0.00071 -0.00030 -0.00102 5.35970 R39 8.58310 0.00000 -0.00022 -0.00031 -0.00054 8.58256 R40 5.34538 -0.00001 -0.00026 0.00005 -0.00022 5.34516 R41 8.06168 0.00000 0.00037 -0.00006 0.00030 8.06198 R42 5.34695 -0.00004 -0.00020 0.00000 -0.00020 5.34675 R43 8.58352 -0.00001 -0.00106 -0.00028 -0.00135 8.58218 R44 8.06152 0.00000 0.00005 0.00001 0.00006 8.06158 R45 8.06598 -0.00001 -0.00128 -0.00049 -0.00176 8.06421 R46 8.06266 0.00000 0.00053 -0.00018 0.00035 8.06301 R47 5.19218 -0.00002 -0.00035 0.00000 -0.00035 5.19183 R48 5.24782 -0.00001 -0.00042 -0.00018 -0.00060 5.24722 R49 5.24724 0.00000 -0.00040 -0.00017 -0.00057 5.24667 R50 7.14659 -0.00001 0.00017 -0.00031 -0.00015 7.14645 R51 5.19456 -0.00002 0.00026 -0.00007 0.00018 5.19474 R52 8.65365 -0.00002 -0.00264 -0.00061 -0.00325 8.65040 R53 8.53928 -0.00002 -0.00149 -0.00004 -0.00154 8.53774 R54 7.44733 -0.00001 -0.00014 0.00000 -0.00014 7.44718 R55 8.26266 -0.00001 0.00080 -0.00010 0.00070 8.26337 R56 5.27020 -0.00003 -0.00005 -0.00028 -0.00033 5.26987 R57 7.44583 0.00000 0.00049 -0.00001 0.00048 7.44631 R58 5.09857 0.00001 0.00038 -0.00002 0.00036 5.09894 R59 5.32087 0.00000 -0.00016 0.00002 -0.00014 5.32074 R60 6.88731 0.00000 -0.00126 -0.00014 -0.00141 6.88590 R61 5.08252 0.00001 0.00019 0.00016 0.00035 5.08287 R62 7.40446 -0.00001 0.00034 0.00029 0.00064 7.40510 R63 5.09778 0.00002 0.00037 0.00007 0.00045 5.09823 R64 5.09919 0.00001 0.00019 0.00012 0.00031 5.09950 R65 5.30803 -0.00002 -0.00110 -0.00002 -0.00113 5.30690 R66 8.53721 -0.00001 -0.00102 0.00014 -0.00088 8.53633 R67 5.19412 0.00001 0.00025 -0.00012 0.00013 5.19425 R68 7.14502 0.00000 0.00039 -0.00020 0.00019 7.14521 R69 7.14451 0.00001 0.00001 0.00014 0.00016 7.14467 R70 5.19231 -0.00001 0.00006 0.00013 0.00020 5.19251 R71 8.53463 0.00001 0.00048 0.00029 0.00077 8.53540 R72 8.26252 -0.00001 0.00065 -0.00006 0.00059 8.26311 R73 5.27041 -0.00003 -0.00054 -0.00023 -0.00077 5.26964 R74 7.44323 0.00000 0.00108 0.00011 0.00119 7.44442 R75 7.44722 -0.00001 -0.00026 -0.00013 -0.00038 7.44684 R76 5.30725 -0.00004 -0.00077 0.00002 -0.00074 5.30651 R77 6.88413 0.00000 0.00034 0.00007 0.00042 6.88455 R78 7.32222 -0.00001 -0.00012 -0.00002 -0.00014 7.32208 R79 5.43182 0.00000 0.00092 0.00004 0.00096 5.43278 R80 7.31853 -0.00001 0.00028 0.00003 0.00031 7.31883 R81 5.32159 -0.00001 -0.00009 -0.00007 -0.00016 5.32143 R82 5.08254 -0.00001 -0.00059 0.00020 -0.00039 5.08215 R83 8.43812 0.00001 0.00013 -0.00019 -0.00006 8.43806 R84 5.32038 0.00001 0.00034 0.00001 0.00035 5.32073 R85 6.88631 -0.00001 -0.00078 0.00022 -0.00056 6.88575 R86 5.08358 -0.00002 -0.00024 -0.00013 -0.00037 5.08321 R87 7.40490 -0.00001 -0.00078 -0.00049 -0.00127 7.40364 R88 5.30310 0.00002 0.00027 0.00017 0.00045 5.30354 R89 6.88723 -0.00001 -0.00179 -0.00013 -0.00192 6.88531 R90 5.30467 -0.00001 -0.00001 -0.00005 -0.00006 5.30461 R91 7.32457 0.00000 0.00022 -0.00003 0.00019 7.32476 R92 5.43849 -0.00001 0.00115 -0.00017 0.00098 5.43947 R93 7.32560 -0.00001 -0.00005 -0.00011 -0.00016 7.32543 R94 5.08191 0.00002 0.00019 0.00018 0.00037 5.08228 R95 5.32132 0.00000 0.00083 -0.00009 0.00073 5.32205 R96 5.37564 -0.00001 -0.00012 -0.00017 -0.00028 5.37535 R97 6.67794 0.00001 0.00037 -0.00001 0.00036 6.67830 R98 7.63478 0.00000 -0.00044 -0.00002 -0.00047 7.63432 R99 5.20971 -0.00002 0.00000 -0.00022 -0.00022 5.20949 R100 5.30859 -0.00001 0.00024 -0.00030 -0.00006 5.30853 R101 8.23550 0.00000 0.00071 0.00006 0.00077 8.23628 R102 8.89426 0.00001 0.00066 0.00007 0.00074 8.89500 R103 9.33849 -0.00001 -0.00017 -0.00027 -0.00044 9.33805 R104 4.99857 0.00001 0.00059 0.00007 0.00066 4.99923 R105 5.22132 0.00001 0.00001 0.00004 0.00005 5.22137 R106 7.97129 0.00000 0.00066 0.00013 0.00079 7.97208 R107 5.73998 0.00000 -0.00018 -0.00022 -0.00040 5.73959 R108 6.67552 0.00000 0.00064 0.00003 0.00067 6.67619 R109 5.00132 -0.00002 -0.00059 -0.00026 -0.00085 5.00047 R110 7.97257 0.00000 -0.00002 -0.00006 -0.00008 7.97249 R111 5.70227 0.00001 0.00015 0.00011 0.00026 5.70254 R112 6.96836 0.00001 0.00002 0.00011 0.00013 6.96850 R113 5.51138 0.00004 0.00162 0.00027 0.00188 5.51326 R114 9.42103 0.00001 0.00125 0.00011 0.00136 9.42238 R115 9.41902 0.00001 0.00134 0.00011 0.00145 9.42047 R116 7.97169 0.00000 0.00122 0.00008 0.00129 7.97298 R117 7.63601 0.00000 -0.00028 -0.00022 -0.00050 7.63551 R118 5.22175 0.00000 0.00005 -0.00002 0.00002 5.22177 R119 5.20617 0.00005 0.00215 -0.00011 0.00204 5.20821 R120 5.09979 0.00002 0.00015 0.00021 0.00037 5.10016 R121 5.30844 -0.00001 0.00019 0.00002 0.00021 5.30865 R122 8.89488 -0.00001 0.00033 0.00008 0.00041 8.89529 R123 5.37034 0.00003 0.00029 0.00006 0.00035 5.37069 R124 7.62584 0.00001 0.00065 0.00010 0.00075 7.62659 R125 5.30985 -0.00001 0.00000 0.00007 0.00007 5.30992 R126 9.34176 0.00000 -0.00032 0.00011 -0.00021 9.34155 R127 5.28224 0.00000 -0.00062 -0.00010 -0.00072 5.28152 R128 6.97562 0.00000 -0.00073 -0.00032 -0.00105 6.97457 R129 5.09891 0.00001 0.00012 0.00011 0.00023 5.09915 R130 8.89743 -0.00001 -0.00001 -0.00003 -0.00004 8.89739 R131 5.09896 0.00001 0.00007 0.00009 0.00016 5.09912 R132 6.97606 -0.00001 -0.00165 -0.00045 -0.00210 6.97396 R133 8.89332 0.00000 0.00013 0.00011 0.00024 8.89357 R134 8.89746 -0.00001 -0.00026 0.00004 -0.00023 8.89723 R135 8.89468 0.00000 0.00027 0.00002 0.00029 8.89497 R136 5.22053 0.00000 -0.00022 0.00013 -0.00009 5.22044 R137 5.52432 -0.00002 0.00008 -0.00014 -0.00006 5.52426 R138 5.52301 -0.00001 0.00012 -0.00007 0.00005 5.52306 R139 7.63228 0.00000 -0.00040 0.00000 -0.00040 7.63189 R140 5.22146 -0.00001 0.00009 -0.00010 -0.00001 5.22145 R141 9.43755 -0.00002 -0.00042 -0.00033 -0.00075 9.43680 R142 7.97076 0.00000 0.00054 0.00026 0.00080 7.97156 R143 5.31099 -0.00001 0.00001 -0.00003 -0.00002 5.31097 R144 5.37433 0.00000 -0.00027 0.00005 -0.00022 5.37411 R145 6.67995 -0.00001 -0.00043 -0.00029 -0.00072 6.67924 R146 5.21156 -0.00003 -0.00063 -0.00020 -0.00084 5.21072 R147 8.24400 -0.00002 -0.00133 -0.00012 -0.00145 8.24255 R148 5.31041 -0.00001 0.00024 0.00002 0.00026 5.31067 R149 5.30934 0.00000 -0.00006 0.00010 0.00004 5.30938 R150 4.99982 -0.00001 0.00009 -0.00007 0.00002 4.99984 R151 7.97133 0.00000 0.00052 0.00031 0.00083 7.97217 R152 5.22157 -0.00001 -0.00022 -0.00011 -0.00033 5.22124 R153 7.63381 -0.00002 -0.00102 -0.00012 -0.00115 7.63266 R154 7.62931 0.00000 0.00001 0.00018 0.00019 7.62950 R155 5.22050 0.00000 -0.00031 -0.00006 -0.00037 5.22013 R156 7.96948 0.00000 0.00030 -0.00004 0.00026 7.96974 R157 4.99938 -0.00001 -0.00012 -0.00009 -0.00021 4.99917 R158 6.67770 0.00000 -0.00046 0.00010 -0.00036 6.67734 R159 5.37535 -0.00002 -0.00031 -0.00005 -0.00036 5.37499 R160 5.21068 -0.00002 -0.00020 -0.00007 -0.00027 5.21041 R161 9.34198 0.00000 0.00003 0.00016 0.00018 9.34216 R162 5.37462 -0.00002 0.00009 -0.00008 0.00001 5.37463 R163 6.67622 -0.00002 -0.00030 -0.00038 -0.00068 6.67554 R164 5.20768 0.00000 0.00020 0.00012 0.00032 5.20800 R165 8.23475 0.00000 0.00071 0.00008 0.00078 8.23553 R166 5.00050 -0.00003 0.00063 -0.00033 0.00030 5.00080 R167 6.67817 0.00000 0.00012 -0.00015 -0.00003 6.67814 R168 4.99865 0.00002 0.00008 0.00031 0.00039 4.99904 R169 5.20892 0.00000 0.00014 0.00001 0.00015 5.20907 R170 5.37377 0.00001 0.00002 0.00008 0.00010 5.37387 A1 1.69694 0.00000 0.00001 0.00000 0.00001 1.69694 A2 2.13757 0.00000 0.00006 0.00014 0.00020 2.13776 A3 1.78428 0.00000 -0.00003 0.00007 0.00004 1.78433 A4 1.96004 0.00000 0.00007 0.00005 0.00012 1.96015 A5 1.56898 0.00000 -0.00012 0.00005 -0.00007 1.56891 A6 0.88659 0.00000 0.00012 0.00000 0.00012 0.88672 A7 2.49615 0.00000 -0.00008 0.00010 0.00002 2.49617 A8 1.81959 0.00000 0.00002 0.00002 0.00005 1.81964 A9 2.24660 0.00000 -0.00020 0.00006 -0.00014 2.24647 A10 2.13776 0.00000 -0.00005 0.00005 0.00000 2.13776 A11 1.38427 0.00000 0.00014 0.00014 0.00028 1.38455 A12 1.65698 0.00000 0.00003 0.00007 0.00010 1.65708 A13 2.32043 0.00000 -0.00013 -0.00006 -0.00019 2.32024 A14 1.82321 0.00000 -0.00011 0.00003 -0.00008 1.82313 A15 2.84314 0.00000 0.00002 0.00004 0.00006 2.84320 A16 1.73767 0.00000 -0.00009 -0.00006 -0.00015 1.73752 A17 2.09476 0.00000 0.00004 0.00000 0.00004 2.09480 A18 1.90959 0.00000 -0.00029 -0.00004 -0.00033 1.90926 A19 1.52629 0.00000 -0.00019 -0.00001 -0.00020 1.52608 A20 1.72443 0.00000 0.00011 0.00000 0.00011 1.72454 A21 2.50440 0.00000 0.00002 0.00000 0.00002 2.50442 A22 2.43026 0.00000 -0.00017 0.00000 -0.00017 2.43009 A23 1.90921 0.00000 -0.00018 0.00003 -0.00015 1.90906 A24 2.28851 0.00000 -0.00031 -0.00001 -0.00032 2.28819 A25 1.67489 0.00000 -0.00009 0.00000 -0.00009 1.67481 A26 1.63701 -0.00001 0.00002 -0.00005 -0.00003 1.63698 A27 1.96149 0.00000 0.00014 0.00000 0.00014 1.96163 A28 1.52571 0.00000 -0.00001 0.00001 0.00000 1.52571 A29 1.67490 0.00000 -0.00027 0.00000 -0.00027 1.67463 A30 1.69425 0.00000 -0.00003 -0.00003 -0.00006 1.69419 A31 1.57149 0.00000 -0.00006 0.00003 -0.00003 1.57146 A32 2.43002 0.00000 -0.00008 0.00001 -0.00007 2.42996 A33 2.50379 0.00001 0.00025 0.00000 0.00024 2.50403 A34 1.72444 0.00000 -0.00014 -0.00001 -0.00015 1.72429 A35 1.96197 0.00000 -0.00023 0.00001 -0.00021 1.96175 A36 1.63648 0.00000 0.00022 0.00000 0.00022 1.63670 A37 0.87327 -0.00001 -0.00022 -0.00001 -0.00023 0.87304 A38 1.57186 0.00000 -0.00005 0.00000 -0.00005 1.57181 A39 1.69388 0.00000 0.00025 -0.00004 0.00021 1.69408 A40 1.56291 0.00000 -0.00053 -0.00007 -0.00059 1.56232 A41 1.48409 0.00000 -0.00005 0.00000 -0.00005 1.48404 A42 2.10012 0.00000 -0.00047 -0.00005 -0.00053 2.09960 A43 2.15557 0.00000 -0.00034 -0.00003 -0.00037 2.15520 A44 1.86224 0.00000 0.00006 -0.00008 -0.00002 1.86222 A45 1.66421 0.00000 0.00026 0.00000 0.00025 1.66446 A46 2.45404 0.00000 0.00031 -0.00003 0.00029 2.45433 A47 2.43374 0.00000 0.00005 -0.00002 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0.00016 1.55373 D1946 2.91509 0.00000 0.00002 -0.00008 -0.00006 2.91503 D1947 -3.11063 0.00000 -0.00003 0.00007 0.00005 -3.11058 D1948 0.75258 0.00000 0.00017 0.00001 0.00018 0.75276 D1949 1.94299 0.00000 0.00006 0.00007 0.00013 1.94312 D1950 1.22727 0.00000 0.00025 0.00001 0.00026 1.22753 D1951 1.73331 0.00000 0.00033 0.00007 0.00040 1.73371 D1952 3.09483 0.00000 0.00015 0.00002 0.00017 3.09500 D1953 -2.93089 0.00000 0.00010 0.00018 0.00028 -2.93061 D1954 0.74686 0.00000 0.00001 0.00001 0.00002 0.74688 D1955 1.41001 0.00000 -0.00002 0.00002 0.00000 1.41001 D1956 0.80753 0.00001 0.00011 0.00001 0.00012 0.80765 D1957 1.47068 0.00000 0.00008 0.00002 0.00010 1.47078 D1958 -0.47199 0.00001 0.00016 0.00000 0.00017 -0.47183 D1959 0.19116 0.00000 0.00013 0.00002 0.00015 0.19131 D1960 -1.12747 0.00001 0.00032 0.00003 0.00036 -1.12712 D1961 -0.46432 0.00000 0.00029 0.00005 0.00034 -0.46398 D1962 -0.82772 0.00001 0.00003 -0.00001 0.00003 -0.82770 D1963 -0.16457 0.00000 0.00000 0.00001 0.00001 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-0.66510 0.00000 0.00004 -0.00007 -0.00003 -0.66513 D2812 1.36995 0.00000 0.00020 -0.00005 0.00016 1.37010 D2813 0.87255 0.00000 0.00009 -0.00002 0.00006 0.87262 D2814 0.41769 0.00000 0.00027 0.00007 0.00034 0.41803 D2815 1.47388 0.00000 0.00040 0.00012 0.00052 1.47440 D2816 0.48248 0.00000 0.00021 0.00001 0.00022 0.48270 D2817 2.51752 0.00000 0.00037 0.00003 0.00040 2.51792 D2818 2.02013 0.00000 0.00025 0.00006 0.00031 2.02044 D2819 1.09649 0.00000 0.00023 0.00002 0.00025 1.09673 D2820 2.15268 0.00000 0.00036 0.00007 0.00043 2.15311 D2821 1.16128 -0.00001 0.00017 -0.00004 0.00013 1.16140 D2822 -3.08686 0.00000 0.00033 -0.00002 0.00031 -3.08656 D2823 2.69893 0.00000 0.00021 0.00001 0.00022 2.69914 D2824 -0.20681 0.00000 0.00005 0.00007 0.00012 -0.20669 D2825 0.75502 0.00000 0.00003 0.00010 0.00013 0.75515 D2826 -1.05484 0.00000 -0.00001 0.00004 0.00003 -1.05482 D2827 -0.09302 0.00000 -0.00004 0.00007 0.00004 -0.09298 D2828 -0.84459 0.00000 0.00023 0.00011 0.00033 -0.84426 D2829 0.11723 0.00000 0.00020 0.00014 0.00034 0.11758 D2830 1.94322 0.00000 0.00075 0.00013 0.00088 1.94411 D2831 2.90505 0.00000 0.00072 0.00017 0.00089 2.90594 D2832 0.93139 0.00000 0.00041 0.00018 0.00059 0.93197 D2833 1.89321 0.00001 0.00038 0.00022 0.00060 1.89381 D2834 -0.18903 0.00000 -0.00024 -0.00012 -0.00037 -0.18940 D2835 -1.47031 0.00000 0.00005 -0.00008 -0.00004 -1.47035 D2836 0.16482 0.00000 0.00008 -0.00004 0.00004 0.16486 D2837 0.46557 -0.00001 -0.00023 -0.00011 -0.00034 0.46522 D2838 -1.78584 0.00000 0.00000 -0.00004 -0.00003 -1.78587 D2839 0.90049 0.00000 -0.00011 -0.00012 -0.00022 0.90027 D2840 0.47538 -0.00001 -0.00041 -0.00027 -0.00068 0.47470 D2841 -0.80589 -0.00001 -0.00012 -0.00023 -0.00035 -0.80624 D2842 0.82924 -0.00001 -0.00009 -0.00019 -0.00028 0.82896 D2843 1.12999 -0.00001 -0.00041 -0.00025 -0.00066 1.12933 D2844 -1.12142 0.00000 -0.00017 -0.00018 -0.00035 -1.12177 D2845 1.56491 -0.00001 -0.00028 -0.00026 -0.00054 1.56437 D2846 -0.00092 0.00000 0.00031 0.00005 0.00036 -0.00055 D2847 2.85604 0.00000 0.00023 -0.00005 0.00019 2.85622 D2848 2.20497 0.00000 0.00027 0.00002 0.00029 2.20527 D2849 0.96799 0.00000 0.00135 0.00014 0.00149 0.96948 D2850 1.15136 0.00000 0.00032 0.00005 0.00037 1.15173 D2851 -1.15321 0.00000 0.00036 0.00007 0.00043 -1.15278 D2852 1.70375 0.00000 0.00028 -0.00003 0.00025 1.70400 D2853 1.05269 0.00000 0.00032 0.00004 0.00036 1.05304 D2854 -0.18430 0.00000 0.00139 0.00015 0.00155 -0.18275 D2855 -0.00093 0.00000 0.00037 0.00006 0.00043 -0.00050 D2856 -2.20597 0.00000 0.00018 0.00009 0.00027 -2.20570 D2857 0.65098 0.00000 0.00010 -0.00001 0.00009 0.65107 D2858 -0.00008 0.00000 0.00014 0.00006 0.00020 0.00012 D2859 -1.23706 0.00000 0.00121 0.00018 0.00139 -1.23567 D2860 -1.05369 0.00000 0.00018 0.00009 0.00027 -1.05342 D2861 -2.85649 0.00000 0.00022 0.00015 0.00037 -2.85612 D2862 0.00047 0.00000 0.00014 0.00005 0.00019 0.00066 D2863 -0.65059 0.00000 0.00018 0.00012 0.00030 -0.65030 D2864 -1.88758 0.00000 0.00125 0.00023 0.00149 -1.88609 D2865 -1.70421 0.00000 0.00022 0.00015 0.00037 -1.70384 D2866 -0.97307 0.00000 0.00085 0.00006 0.00090 -0.97216 D2867 1.88389 0.00000 0.00077 -0.00004 0.00073 1.88461 D2868 1.23282 0.00000 0.00081 0.00003 0.00083 1.23366 D2869 -0.00416 0.00000 0.00188 0.00014 0.00203 -0.00213 D2870 0.17921 0.00000 0.00085 0.00006 0.00091 0.18012 D2871 1.78496 0.00001 0.00001 0.00007 0.00008 1.78504 D2872 0.19166 0.00000 -0.00004 -0.00006 -0.00010 0.19155 D2873 -0.47196 0.00000 0.00021 -0.00007 0.00014 -0.47182 D2874 1.47210 0.00000 -0.00008 -0.00002 -0.00010 1.47200 D2875 0.80849 0.00000 0.00017 -0.00002 0.00015 0.80863 D2876 -0.16291 0.00000 -0.00023 -0.00006 -0.00028 -0.16319 D2877 -0.82652 0.00000 0.00002 -0.00006 -0.00004 -0.82656 D2878 -0.46275 0.00000 -0.00006 -0.00005 -0.00011 -0.46286 D2879 -1.12636 0.00000 0.00019 -0.00005 0.00013 -1.12623 D2880 -0.89783 0.00000 -0.00022 -0.00005 -0.00027 -0.89810 D2881 -1.56145 0.00000 0.00002 -0.00005 -0.00003 -1.56147 D2882 1.78734 0.00000 -0.00008 -0.00003 -0.00011 1.78723 D2883 1.12373 0.00000 0.00017 -0.00004 0.00013 1.12386 D2884 -1.50123 0.00000 0.00032 0.00000 0.00031 -1.50092 D2885 0.00026 0.00000 -0.00009 -0.00005 -0.00015 0.00012 D2886 0.78353 0.00000 -0.00012 -0.00008 -0.00020 0.78333 D2887 1.62831 0.00000 -0.00005 -0.00002 -0.00006 1.62824 D2888 0.78608 0.00000 -0.00009 -0.00007 -0.00016 0.78591 D2889 2.38292 0.00000 0.00002 0.00001 0.00003 2.38295 D2890 -0.78624 0.00000 -0.00003 -0.00003 -0.00005 -0.78630 D2891 -0.00298 0.00000 -0.00005 -0.00005 -0.00011 -0.00308 D2892 0.84180 0.00000 0.00002 0.00001 0.00003 0.84183 D2893 -0.00043 0.00000 -0.00003 -0.00004 -0.00007 -0.00050 D2894 1.59641 0.00000 0.00009 0.00004 0.00013 1.59654 D2895 -1.62811 0.00000 -0.00004 0.00002 -0.00002 -1.62813 D2896 -0.84484 0.00000 -0.00006 -0.00001 -0.00007 -0.84491 D2897 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00000 D2898 -0.84229 0.00000 -0.00004 0.00000 -0.00004 -0.84233 D2899 0.75455 0.00000 0.00008 0.00008 0.00016 0.75471 D2900 -0.78235 0.00000 -0.00026 -0.00006 -0.00032 -0.78266 D2901 0.00092 0.00000 -0.00029 -0.00008 -0.00037 0.00055 D2902 0.84570 0.00000 -0.00021 -0.00002 -0.00023 0.84546 D2903 0.00347 0.00000 -0.00026 -0.00007 -0.00033 0.00314 D2904 1.60031 0.00000 -0.00014 0.00001 -0.00014 1.60017 D2905 -2.38346 0.00000 0.00003 0.00005 0.00008 -2.38338 D2906 -1.60020 0.00000 0.00000 0.00003 0.00003 -1.60017 D2907 -0.75542 0.00000 0.00008 0.00009 0.00017 -0.75525 D2908 -1.59765 0.00000 0.00003 0.00004 0.00007 -1.59758 D2909 -0.00081 0.00000 0.00015 0.00012 0.00026 -0.00055 D2910 -0.19075 0.00000 -0.00041 -0.00016 -0.00057 -0.19133 D2911 -1.47101 0.00000 -0.00016 -0.00012 -0.00028 -1.47129 D2912 0.90028 0.00000 -0.00029 -0.00013 -0.00042 0.89986 D2913 0.46421 0.00000 -0.00034 -0.00011 -0.00045 0.46376 D2914 0.16443 0.00000 -0.00008 -0.00006 -0.00014 0.16429 D2915 -1.78636 0.00000 -0.00020 -0.00014 -0.00034 -1.78670 D2916 0.47294 0.00000 -0.00059 -0.00021 -0.00080 0.47214 D2917 -0.80732 0.00000 -0.00034 -0.00016 -0.00051 -0.80783 D2918 1.56398 0.00000 -0.00047 -0.00018 -0.00065 1.56333 D2919 1.12790 0.00000 -0.00052 -0.00016 -0.00068 1.12722 D2920 0.82813 0.00000 -0.00026 -0.00011 -0.00037 0.82776 D2921 -1.12267 0.00000 -0.00038 -0.00018 -0.00056 -1.12323 D2922 1.57210 0.00000 -0.00015 -0.00009 -0.00024 1.57186 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-4.556597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.147253 -2.169053 -3.591025 2 34 0 1.416576 -2.150903 -4.277024 3 48 0 1.465435 -4.463860 -2.687196 4 48 0 1.234969 0.047172 -2.637609 5 34 0 4.295505 -4.753190 -2.860757 6 34 0 5.452405 0.049104 -2.778098 7 48 0 4.146667 -4.189392 -0.235432 8 48 0 4.929610 -0.000941 -0.000706 9 34 0 1.416394 -4.788241 0.099654 10 34 0 2.093383 -0.000463 0.001864 11 48 0 1.235139 -2.312716 1.277413 12 34 0 5.452232 -2.433554 1.344610 13 48 0 4.148443 -2.026795 3.671666 14 34 0 5.453472 2.381807 1.432287 15 34 0 1.418169 -2.630361 4.001796 16 48 0 1.236026 2.264130 1.360192 17 48 0 1.467578 -0.093910 5.206154 18 34 0 1.418446 2.484072 4.093980 19 34 0 4.297500 -0.100582 5.543078 20 48 0 4.148728 1.891183 3.742138 21 48 0 4.149195 4.193668 -0.083673 22 34 0 1.418768 4.781105 0.273171 23 48 0 1.467874 4.557643 -2.524002 24 34 0 4.298076 4.851312 -2.687707 25 48 0 4.148094 2.295362 -3.510899 26 34 0 1.416429 2.303527 -4.196126 27 48 0 -1.546745 -2.398393 -3.987338 28 34 0 -4.363969 -2.268971 -4.358493 29 48 0 -4.234543 -4.135666 -2.488397 30 48 0 -4.558606 0.052855 -2.873374 31 34 0 -1.353627 -4.959298 -2.985286 32 34 0 -1.552843 0.047563 -2.605818 33 48 0 -1.546393 -4.647051 -0.253758 34 48 0 -2.249437 0.000346 0.001196 35 34 0 -4.360554 -4.918503 0.036148 36 34 0 -5.044297 0.000722 0.002935 37 48 0 -4.554452 -2.521942 1.396487 38 34 0 -1.553340 -2.281309 1.262388 39 48 0 -1.541560 -2.255732 4.072690 40 34 0 -1.552343 2.235172 1.343073 41 34 0 -4.358097 -2.641304 4.149986 42 48 0 -4.553966 2.470996 1.485957 43 48 0 -4.228630 -0.086415 4.825288 44 34 0 -4.357079 2.490688 4.241824 45 34 0 -1.347949 -0.104975 5.787329 46 48 0 -1.540467 2.105345 4.150333 47 48 0 -1.543434 4.654517 -0.085404 48 34 0 -4.359501 4.916069 0.215323 49 48 0 -4.232174 4.224855 -2.335946 50 34 0 -1.351619 5.065179 -2.803830 51 48 0 -1.545267 2.542268 -3.897366 52 34 0 -4.361790 2.427490 -4.272618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055685 0.0049744 0.0049728 Standard basis: LANL2DZ (5D, 7F) There are 676 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 676 basis functions, 1248 primitive gaussians, 728 cartesian basis functions 234 alpha electrons 234 beta electrons nuclear repulsion energy 9064.1742230090 Hartrees. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65910. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 676 RedAO= T NBF= 676 NBsUse= 676 1.00D-06 NBFU= 676 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 48. SCF Done: E(RB3LYP) = -1491.94757056 A.U. after 8 cycles Convg = 0.7966D-08 -V/T = 2.3046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 86918 LenC2= 31725 LenP2D= 65910. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000029706 0.000034373 -0.000036534 2 34 0.000037686 -0.000010219 0.000003323 3 48 -0.000031175 -0.000032331 -0.000006866 4 48 -0.000039121 -0.000031931 0.000062823 5 34 -0.000019950 -0.000052178 0.000021441 6 34 -0.000029510 -0.000064664 0.000019450 7 48 -0.000020668 0.000053899 -0.000087789 8 48 0.000015147 0.000085102 0.000065199 9 34 0.000050907 0.000021559 0.000061452 10 34 0.000038611 0.000016643 -0.000043328 11 48 -0.000060853 0.000105612 0.000016592 12 34 0.000010890 0.000001074 0.000006702 13 48 -0.000027411 -0.000001906 -0.000007834 14 34 0.000016826 -0.000065363 -0.000004477 15 34 -0.000043316 -0.000027009 0.000011744 16 48 0.000028390 -0.000022624 0.000032508 17 48 0.000004944 -0.000023332 -0.000035362 18 34 0.000083580 0.000000011 -0.000021371 19 34 0.000016338 -0.000018803 0.000057605 20 48 -0.000021965 0.000005477 -0.000002386 21 48 -0.000008853 -0.000046599 -0.000036468 22 34 0.000011050 0.000021029 -0.000001386 23 48 0.000006298 -0.000044663 0.000036880 24 34 -0.000001942 0.000006932 0.000047048 25 48 0.000037258 0.000009062 0.000002035 26 34 -0.000031356 0.000021946 -0.000077979 27 48 0.000024043 0.000031227 0.000022322 28 34 0.000011732 -0.000006308 -0.000034970 29 48 0.000035607 0.000040314 -0.000016986 30 48 -0.000094685 -0.000096191 -0.000018588 31 34 -0.000072441 -0.000040920 -0.000006615 32 34 -0.000001111 -0.000027923 0.000001129 33 48 -0.000001470 0.000022670 -0.000101436 34 48 0.000003967 -0.000010806 0.000043996 35 34 -0.000010613 -0.000000022 0.000085840 36 34 0.000068458 0.000074461 -0.000006629 37 48 -0.000049220 0.000034019 0.000005091 38 34 0.000061008 -0.000005253 -0.000057701 39 48 -0.000052362 0.000024662 0.000021484 40 34 0.000024845 0.000024097 -0.000064700 41 34 -0.000015381 -0.000034405 -0.000006055 42 48 0.000021666 0.000016615 0.000012881 43 48 0.000041112 0.000011368 0.000000760 44 34 0.000017745 -0.000012467 -0.000031185 45 34 -0.000021682 -0.000013546 0.000015518 46 48 -0.000028482 0.000004301 0.000064501 47 48 0.000003175 0.000001222 0.000015366 48 34 -0.000020024 -0.000079001 -0.000030771 49 48 0.000023088 0.000091787 -0.000007971 50 34 -0.000012042 0.000022352 -0.000033730 51 48 0.000027227 0.000012850 0.000018758 52 34 0.000023738 -0.000026201 0.000026669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105612 RMS 0.000038475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038005 RMS 0.000003410 Search for a local minimum. Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 DE= -3.75D-06 DEPred=-4.56D-07 R= 8.23D+00 SS= 1.41D+00 RLast= 2.31D-02 DXNew= 6.3067D-01 6.9162D-02 Trust test= 8.23D+00 RLast= 2.31D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 -1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00069 0.00188 0.00253 0.00388 0.00490 Eigenvalues --- 0.00560 0.00801 0.00856 0.01001 0.01105 Eigenvalues --- 0.01179 0.01214 0.01311 0.01392 0.01474 Eigenvalues --- 0.01562 0.01628 0.01669 0.01729 0.01797 Eigenvalues --- 0.01857 0.01896 0.01998 0.02022 0.02119 Eigenvalues --- 0.02163 0.02260 0.02268 0.02299 0.02351 Eigenvalues --- 0.02408 0.02554 0.02622 0.02644 0.02673 Eigenvalues --- 0.02719 0.02820 0.02854 0.02941 0.02974 Eigenvalues --- 0.03044 0.03105 0.03224 0.03371 0.03441 Eigenvalues --- 0.03476 0.03528 0.03568 0.03645 0.03677 Eigenvalues --- 0.03738 0.03791 0.03848 0.03939 0.04025 Eigenvalues --- 0.04217 0.04353 0.04485 0.04609 0.04684 Eigenvalues --- 0.04751 0.04796 0.04832 0.05011 0.05082 Eigenvalues --- 0.05260 0.05438 0.05487 0.05668 0.05819 Eigenvalues --- 0.05925 0.06022 0.06208 0.06399 0.06561 Eigenvalues --- 0.06882 0.07387 0.07486 0.08369 0.09232 Eigenvalues --- 0.09874 0.10030 0.11194 0.11751 0.12361 Eigenvalues --- 0.12880 0.13290 0.13379 0.14058 0.14251 Eigenvalues --- 0.14534 0.14661 0.15057 0.15365 0.15851 Eigenvalues --- 0.16014 0.16292 0.16535 0.16771 0.17110 Eigenvalues --- 0.17351 0.17902 0.18218 0.18590 0.18811 Eigenvalues --- 0.19112 0.19160 0.19791 0.20067 0.20306 Eigenvalues --- 0.20846 0.20876 0.21202 0.21283 0.21754 Eigenvalues --- 0.21980 0.22120 0.22478 0.22635 0.22908 Eigenvalues --- 0.23441 0.23952 0.24080 0.24273 0.24540 Eigenvalues --- 0.24677 0.25162 0.25283 0.25983 0.26297 Eigenvalues --- 0.26409 0.26571 0.26666 0.26979 0.27636 Eigenvalues --- 0.28017 0.28227 0.28633 0.29002 0.29253 Eigenvalues --- 0.29335 0.29538 0.29696 0.30052 0.30916 Eigenvalues --- 0.30966 0.32053 0.33716 0.34413 0.47233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.51761400D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02014 -1.54110 0.39654 0.22209 -0.09767 Iteration 1 RMS(Cart)= 0.00011094 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.32069 0.00000 0.00054 0.00001 0.00055 5.32123 R2 6.88524 0.00000 0.00005 0.00018 0.00023 6.88547 R3 7.14658 0.00000 0.00015 0.00019 0.00034 7.14691 R4 5.08229 0.00000 -0.00052 0.00012 -0.00041 5.08188 R5 5.10033 -0.00002 0.00014 0.00005 0.00019 5.10052 R6 7.40179 0.00001 -0.00076 0.00006 -0.00070 7.40109 R7 8.06255 0.00000 -0.00034 0.00000 -0.00034 8.06221 R8 8.43788 -0.00001 -0.00060 -0.00026 -0.00086 8.43702 R9 5.30462 -0.00001 -0.00012 -0.00002 -0.00014 5.30448 R10 5.19320 0.00001 -0.00025 0.00000 -0.00025 5.19296 R11 5.64596 0.00000 -0.00040 0.00034 -0.00005 5.64591 R12 8.53625 -0.00001 -0.00018 -0.00004 -0.00023 8.53602 R13 6.88532 0.00001 0.00027 0.00008 0.00035 6.88567 R14 5.30275 0.00002 0.00006 0.00010 0.00016 5.30291 R15 8.53491 0.00001 0.00041 0.00022 0.00063 8.53553 R16 7.32613 0.00000 -0.00008 0.00009 0.00001 7.32614 R17 5.43815 -0.00001 0.00065 -0.00005 0.00060 5.43875 R18 7.32529 0.00000 -0.00014 0.00000 -0.00013 7.32515 R19 8.57818 0.00000 0.00087 0.00015 0.00102 8.57920 R20 5.24581 0.00002 0.00032 0.00013 0.00046 5.24626 R21 8.63844 0.00000 0.00010 0.00007 0.00016 8.63860 R22 8.63862 0.00000 -0.00009 0.00001 -0.00008 8.63853 R23 8.53761 -0.00001 -0.00090 -0.00025 -0.00115 8.53646 R24 7.14689 -0.00001 -0.00003 0.00001 -0.00002 7.14686 R25 5.19350 0.00001 -0.00024 0.00005 -0.00020 5.19330 R26 7.44957 -0.00001 -0.00068 -0.00011 -0.00078 7.44879 R27 5.26854 0.00000 -0.00052 -0.00012 -0.00064 5.26791 R28 8.26019 0.00000 0.00063 0.00008 0.00071 8.26090 R29 7.44998 0.00000 -0.00075 -0.00017 -0.00092 7.44906 R30 5.08204 0.00003 -0.00005 0.00017 0.00012 5.08216 R31 5.34152 0.00003 -0.00030 0.00010 -0.00020 5.34132 R32 5.10013 -0.00001 0.00006 -0.00001 0.00006 5.10018 R33 8.06433 -0.00001 -0.00096 -0.00018 -0.00113 8.06320 R34 5.31994 0.00003 0.00040 0.00017 0.00056 5.32050 R35 7.14297 0.00001 0.00043 0.00032 0.00075 7.14371 R36 5.10016 -0.00001 -0.00048 0.00001 -0.00047 5.09969 R37 8.43890 -0.00001 -0.00005 0.00001 -0.00004 8.43887 R38 5.35970 -0.00002 -0.00048 -0.00025 -0.00073 5.35896 R39 8.58256 -0.00001 -0.00056 -0.00023 -0.00078 8.58178 R40 5.34516 0.00000 -0.00014 0.00001 -0.00013 5.34502 R41 8.06198 0.00000 0.00011 -0.00011 0.00000 8.06199 R42 5.34675 -0.00004 -0.00024 -0.00013 -0.00037 5.34638 R43 8.58218 -0.00001 -0.00099 -0.00024 -0.00123 8.58094 R44 8.06158 -0.00001 -0.00003 -0.00016 -0.00019 8.06139 R45 8.06421 -0.00001 -0.00127 -0.00026 -0.00154 8.06268 R46 8.06301 0.00000 -0.00003 0.00002 0.00000 8.06300 R47 5.19183 0.00001 -0.00031 0.00006 -0.00025 5.19158 R48 5.24722 -0.00001 -0.00048 -0.00013 -0.00061 5.24662 R49 5.24667 0.00000 -0.00047 -0.00008 -0.00055 5.24612 R50 7.14645 -0.00001 -0.00005 -0.00020 -0.00024 7.14621 R51 5.19474 -0.00003 -0.00022 0.00006 -0.00016 5.19458 R52 8.65040 -0.00002 -0.00193 -0.00051 -0.00245 8.64795 R53 8.53774 -0.00001 -0.00112 -0.00021 -0.00133 8.53641 R54 7.44718 -0.00001 -0.00019 -0.00004 -0.00023 7.44695 R55 8.26337 -0.00001 0.00033 -0.00009 0.00024 8.26361 R56 5.26987 -0.00002 -0.00023 -0.00019 -0.00043 5.26945 R57 7.44631 0.00000 0.00048 0.00005 0.00053 7.44683 R58 5.09894 0.00000 0.00021 0.00003 0.00023 5.09917 R59 5.32074 0.00000 0.00004 -0.00005 -0.00001 5.32073 R60 6.88590 -0.00001 -0.00081 -0.00011 -0.00093 6.88498 R61 5.08287 -0.00002 0.00001 0.00011 0.00012 5.08299 R62 7.40510 -0.00001 0.00035 -0.00006 0.00029 7.40540 R63 5.09823 0.00001 0.00024 0.00012 0.00036 5.09859 R64 5.09950 0.00000 0.00017 0.00005 0.00021 5.09971 R65 5.30690 -0.00001 -0.00070 -0.00018 -0.00089 5.30601 R66 8.53633 -0.00001 -0.00072 -0.00001 -0.00073 8.53560 R67 5.19425 0.00001 -0.00004 0.00010 0.00006 5.19432 R68 7.14521 -0.00001 0.00023 -0.00002 0.00020 7.14541 R69 7.14467 0.00000 0.00030 0.00020 0.00050 7.14517 R70 5.19251 0.00000 0.00004 0.00006 0.00010 5.19261 R71 8.53540 0.00001 0.00027 0.00012 0.00039 8.53579 R72 8.26311 -0.00001 0.00036 -0.00005 0.00031 8.26341 R73 5.26964 -0.00002 -0.00033 -0.00024 -0.00057 5.26907 R74 7.44442 0.00001 0.00085 0.00023 0.00108 7.44550 R75 7.44684 0.00000 -0.00011 -0.00003 -0.00014 7.44670 R76 5.30651 -0.00003 -0.00053 -0.00019 -0.00072 5.30579 R77 6.88455 -0.00001 0.00043 0.00021 0.00064 6.88518 R78 7.32208 -0.00001 -0.00008 -0.00010 -0.00018 7.32190 R79 5.43278 0.00001 0.00075 0.00004 0.00080 5.43358 R80 7.31883 0.00000 0.00032 0.00036 0.00067 7.31951 R81 5.32143 -0.00001 -0.00005 -0.00004 -0.00009 5.32135 R82 5.08215 0.00000 -0.00023 0.00011 -0.00013 5.08202 R83 8.43806 0.00000 0.00008 0.00006 0.00014 8.43820 R84 5.32073 0.00000 0.00029 0.00004 0.00033 5.32105 R85 6.88575 -0.00001 -0.00030 -0.00002 -0.00033 6.88543 R86 5.08321 -0.00001 -0.00036 0.00003 -0.00033 5.08288 R87 7.40364 -0.00001 -0.00127 -0.00028 -0.00155 7.40209 R88 5.30354 0.00001 0.00009 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-2.02163 D2797 -0.48295 0.00000 -0.00010 -0.00006 -0.00016 -0.48311 D2798 -2.51878 0.00000 -0.00005 0.00000 -0.00005 -2.51883 D2799 -1.60241 0.00000 0.00002 0.00000 0.00001 -1.60239 D2800 -0.54603 0.00000 0.00014 0.00005 0.00018 -0.54585 D2801 -1.53774 0.00000 -0.00010 -0.00002 -0.00012 -1.53786 D2802 0.49749 0.00000 0.00009 -0.00001 0.00008 0.49757 D2803 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 D2804 -1.31922 0.00000 -0.00005 0.00003 -0.00002 -1.31924 D2805 -0.26284 0.00000 0.00007 0.00008 0.00015 -0.26269 D2806 -1.25455 0.00000 -0.00017 0.00002 -0.00016 -1.25471 D2807 0.78068 0.00000 0.00002 0.00003 0.00005 0.78073 D2808 0.28319 0.00000 -0.00005 0.00004 -0.00001 0.28318 D2809 -0.72979 0.00000 0.00007 0.00002 0.00008 -0.72971 D2810 0.32658 0.00000 0.00019 0.00007 0.00025 0.32683 D2811 -0.66513 0.00000 -0.00006 0.00000 -0.00006 -0.66518 D2812 1.37010 0.00000 0.00014 0.00001 0.00015 1.37025 D2813 0.87262 0.00000 0.00007 0.00003 0.00009 0.87271 D2814 0.41803 0.00000 0.00019 0.00004 0.00023 0.41825 D2815 1.47440 0.00000 0.00031 0.00009 0.00040 1.47480 D2816 0.48270 0.00000 0.00006 0.00003 0.00009 0.48278 D2817 2.51792 0.00000 0.00026 0.00004 0.00030 2.51822 D2818 2.02044 0.00000 0.00019 0.00005 0.00024 2.02068 D2819 1.09673 0.00000 0.00009 0.00003 0.00012 1.09685 D2820 2.15311 0.00000 0.00021 0.00008 0.00029 2.15340 D2821 1.16140 0.00000 -0.00004 0.00002 -0.00002 1.16138 D2822 -3.08656 0.00000 0.00016 0.00003 0.00019 -3.08637 D2823 2.69914 0.00000 0.00009 0.00004 0.00013 2.69927 D2824 -0.20669 0.00000 0.00017 0.00004 0.00022 -0.20647 D2825 0.75515 0.00000 0.00028 0.00004 0.00031 0.75546 D2826 -1.05482 0.00000 0.00010 0.00005 0.00015 -1.05466 D2827 -0.09298 0.00000 0.00021 0.00004 0.00025 -0.09273 D2828 -0.84426 0.00000 0.00030 0.00002 0.00033 -0.84393 D2829 0.11758 0.00000 0.00041 0.00002 0.00042 0.11800 D2830 1.94411 0.00000 0.00031 0.00011 0.00042 1.94452 D2831 2.90594 0.00000 0.00041 0.00010 0.00051 2.90645 D2832 0.93197 0.00000 0.00040 0.00007 0.00047 0.93245 D2833 1.89381 0.00000 0.00050 0.00007 0.00057 1.89438 D2834 -0.18940 0.00000 -0.00033 -0.00013 -0.00045 -0.18985 D2835 -1.47035 0.00000 -0.00004 -0.00002 -0.00006 -1.47040 D2836 0.16486 0.00000 -0.00004 -0.00005 -0.00008 0.16478 D2837 0.46522 -0.00001 -0.00027 -0.00014 -0.00040 0.46482 D2838 -1.78587 0.00000 -0.00006 -0.00001 -0.00007 -1.78594 D2839 0.90027 0.00000 -0.00019 -0.00007 -0.00026 0.90001 D2840 0.47470 -0.00001 -0.00056 -0.00017 -0.00073 0.47397 D2841 -0.80624 -0.00001 -0.00028 -0.00006 -0.00033 -0.80658 D2842 0.82896 -0.00001 -0.00027 -0.00009 -0.00036 0.82860 D2843 1.12933 -0.00001 -0.00051 -0.00017 -0.00068 1.12865 D2844 -1.12177 -0.00001 -0.00030 -0.00005 -0.00035 -1.12212 D2845 1.56437 -0.00001 -0.00043 -0.00011 -0.00053 1.56384 D2846 -0.00055 0.00000 0.00021 0.00001 0.00023 -0.00033 D2847 2.85622 0.00000 0.00006 0.00000 0.00006 2.85628 D2848 2.20527 0.00000 0.00014 0.00004 0.00019 2.20546 D2849 0.96948 0.00000 0.00084 0.00007 0.00090 0.97038 D2850 1.15173 0.00000 0.00023 0.00005 0.00028 1.15201 D2851 -1.15278 0.00000 0.00024 0.00008 0.00031 -1.15247 D2852 1.70400 0.00000 0.00009 0.00006 0.00014 1.70414 D2853 1.05304 0.00000 0.00017 0.00010 0.00027 1.05332 D2854 -0.18275 0.00000 0.00086 0.00013 0.00099 -0.18176 D2855 -0.00050 0.00000 0.00025 0.00011 0.00036 -0.00013 D2856 -2.20570 0.00000 0.00018 0.00005 0.00023 -2.20547 D2857 0.65107 0.00000 0.00003 0.00003 0.00006 0.65113 D2858 0.00012 0.00000 0.00012 0.00007 0.00019 0.00031 D2859 -1.23567 0.00000 0.00081 0.00010 0.00091 -1.23477 D2860 -1.05342 0.00000 0.00020 0.00008 0.00028 -1.05314 D2861 -2.85612 0.00000 0.00025 0.00007 0.00031 -2.85581 D2862 0.00066 0.00000 0.00009 0.00005 0.00014 0.00080 D2863 -0.65030 0.00000 0.00018 0.00010 0.00027 -0.65002 D2864 -1.88609 0.00000 0.00087 0.00012 0.00099 -1.88510 D2865 -1.70384 0.00000 0.00026 0.00010 0.00036 -1.70347 D2866 -0.97216 0.00000 0.00055 0.00024 0.00078 -0.97138 D2867 1.88461 0.00000 0.00040 0.00022 0.00061 1.88523 D2868 1.23366 0.00000 0.00048 0.00026 0.00074 1.23440 D2869 -0.00213 0.00000 0.00117 0.00029 0.00146 -0.00067 D2870 0.18012 0.00000 0.00056 0.00027 0.00083 0.18095 D2871 1.78504 0.00001 0.00010 0.00001 0.00011 1.78515 D2872 0.19155 0.00000 0.00004 -0.00003 0.00001 0.19156 D2873 -0.47182 0.00000 0.00023 -0.00003 0.00020 -0.47162 D2874 1.47200 0.00000 -0.00005 -0.00002 -0.00007 1.47193 D2875 0.80863 0.00000 0.00014 -0.00002 0.00012 0.80875 D2876 -0.16319 0.00000 -0.00014 -0.00003 -0.00016 -0.16335 D2877 -0.82656 0.00000 0.00005 -0.00003 0.00003 -0.82653 D2878 -0.46286 0.00000 -0.00004 0.00000 -0.00004 -0.46290 D2879 -1.12623 0.00000 0.00015 0.00000 0.00015 -1.12608 D2880 -0.89810 0.00000 -0.00013 -0.00008 -0.00021 -0.89831 D2881 -1.56147 0.00000 0.00006 -0.00008 -0.00002 -1.56150 D2882 1.78723 0.00000 -0.00001 -0.00003 -0.00004 1.78719 D2883 1.12386 0.00000 0.00018 -0.00003 0.00015 1.12401 D2884 -1.50092 0.00000 0.00020 -0.00003 0.00016 -1.50076 D2885 0.00012 0.00000 -0.00006 -0.00004 -0.00010 0.00001 D2886 0.78333 0.00000 -0.00014 -0.00004 -0.00018 0.78315 D2887 1.62824 0.00000 -0.00003 0.00001 -0.00003 1.62821 D2888 0.78591 0.00000 -0.00006 -0.00004 -0.00010 0.78581 D2889 2.38295 0.00000 0.00005 0.00003 0.00008 2.38303 D2890 -0.78630 0.00000 -0.00002 0.00000 -0.00002 -0.78631 D2891 -0.00308 0.00000 -0.00010 0.00000 -0.00009 -0.00318 D2892 0.84183 0.00000 0.00001 0.00005 0.00006 0.84189 D2893 -0.00050 0.00000 -0.00002 0.00000 -0.00002 -0.00051 D2894 1.59654 0.00000 0.00009 0.00007 0.00017 1.59670 D2895 -1.62813 0.00000 -0.00006 -0.00005 -0.00011 -1.62824 D2896 -0.84491 0.00000 -0.00014 -0.00005 -0.00019 -0.84510 D2897 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 D2898 -0.84233 0.00000 -0.00006 -0.00005 -0.00011 -0.84244 D2899 0.75471 0.00000 0.00005 0.00002 0.00007 0.75478 D2900 -0.78266 0.00000 -0.00021 -0.00010 -0.00031 -0.78297 D2901 0.00055 0.00000 -0.00029 -0.00009 -0.00039 0.00017 D2902 0.84546 0.00000 -0.00018 -0.00005 -0.00023 0.84523 D2903 0.00314 0.00000 -0.00021 -0.00010 -0.00031 0.00283 D2904 1.60017 0.00000 -0.00010 -0.00003 -0.00013 1.60004 D2905 -2.38338 0.00000 0.00003 -0.00004 -0.00001 -2.38339 D2906 -1.60017 0.00000 -0.00005 -0.00004 -0.00009 -1.60025 D2907 -0.75525 0.00000 0.00006 0.00001 0.00007 -0.75519 D2908 -1.59758 0.00000 0.00003 -0.00004 -0.00001 -1.59759 D2909 -0.00055 0.00000 0.00014 0.00003 0.00017 -0.00037 D2910 -0.19133 0.00000 -0.00045 -0.00007 -0.00052 -0.19184 D2911 -1.47129 0.00000 -0.00022 -0.00003 -0.00025 -1.47155 D2912 0.89986 0.00000 -0.00036 -0.00003 -0.00039 0.89947 D2913 0.46376 0.00000 -0.00032 -0.00005 -0.00037 0.46339 D2914 0.16429 0.00000 -0.00016 -0.00003 -0.00019 0.16410 D2915 -1.78670 0.00000 -0.00027 -0.00001 -0.00028 -1.78698 D2916 0.47214 0.00000 -0.00059 -0.00006 -0.00065 0.47149 D2917 -0.80783 0.00000 -0.00037 -0.00002 -0.00038 -0.80821 D2918 1.56333 0.00000 -0.00050 -0.00002 -0.00052 1.56281 D2919 1.12722 0.00000 -0.00046 -0.00004 -0.00050 1.12673 D2920 0.82776 0.00000 -0.00030 -0.00002 -0.00032 0.82744 D2921 -1.12323 0.00000 -0.00041 0.00000 -0.00041 -1.12364 D2922 1.57186 0.00000 -0.00024 -0.00004 -0.00028 1.57158 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.941638D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8156 -DE/DX = 0.0 ! ! R2 R(1,3) 3.6435 -DE/DX = 0.0 ! ! R3 R(1,4) 3.7818 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6894 -DE/DX = 0.0 ! ! R5 R(1,6) 2.699 -DE/DX = 0.0 ! ! R6 R(1,7) 3.9169 -DE/DX = 0.0 ! ! R7 R(1,8) 4.2665 -DE/DX = 0.0 ! ! R8 R(1,25) 4.4651 -DE/DX = 0.0 ! ! R9 R(2,3) 2.8071 -DE/DX = 0.0 ! ! R10 R(2,4) 2.7481 -DE/DX = 0.0 ! ! R11 R(2,27) 2.9877 -DE/DX = 0.0 ! ! R12 R(3,4) 4.5172 -DE/DX = 0.0 ! ! R13 R(3,7) 3.6436 -DE/DX = 0.0 ! ! R14 R(3,9) 2.8061 -DE/DX = 0.0 ! ! R15 R(3,11) 4.5165 -DE/DX = 0.0 ! ! R16 R(3,27) 3.8768 -DE/DX = 0.0 ! ! R17 R(3,31) 2.8777 -DE/DX = 0.0 ! ! R18 R(3,33) 3.8764 -DE/DX = 0.0 ! ! R19 R(4,8) 4.5394 -DE/DX = 0.0 ! ! R20 R(4,10) 2.776 -DE/DX = 0.0 ! ! R21 R(4,11) 4.5713 -DE/DX = 0.0 ! ! R22 R(4,16) 4.5714 -DE/DX = 0.0 ! ! R23 R(4,23) 4.5179 -DE/DX = 0.0 ! ! R24 R(4,25) 3.782 -DE/DX = 0.0 ! ! R25 R(4,26) 2.7483 -DE/DX = 0.0 ! ! R26 R(4,27) 3.9421 -DE/DX = 0.0 ! ! R27 R(4,32) 2.788 -DE/DX = 0.0 ! ! R28 R(4,34) 4.3711 -DE/DX = 0.0 ! ! R29 R(4,51) 3.9424 -DE/DX = 0.0 ! ! R30 R(5,7) 2.6893 -DE/DX = 0.0 ! ! R31 R(6,8) 2.8266 -DE/DX = 0.0 ! ! R32 R(6,25) 2.6989 -DE/DX = 0.0 ! ! R33 R(7,8) 4.2675 -DE/DX = 0.0 ! ! R34 R(7,9) 2.8152 -DE/DX = 0.0 ! ! R35 R(7,11) 3.7799 -DE/DX = 0.0 ! ! R36 R(7,12) 2.6989 -DE/DX = 0.0 ! ! R37 R(7,13) 4.4657 -DE/DX = 0.0 ! ! R38 R(8,10) 2.8362 -DE/DX = 0.0 ! ! R39 R(8,11) 4.5417 -DE/DX = 0.0 ! ! R40 R(8,12) 2.8285 -DE/DX = 0.0 ! ! R41 R(8,13) 4.2662 -DE/DX = 0.0 ! ! R42 R(8,14) 2.8294 -DE/DX = 0.0 ! ! R43 R(8,16) 4.5415 -DE/DX = 0.0 ! ! R44 R(8,20) 4.266 -DE/DX = 0.0 ! ! R45 R(8,21) 4.2674 -DE/DX = 0.0 ! ! R46 R(8,25) 4.2668 -DE/DX = 0.0 ! ! R47 R(9,11) 2.7474 -DE/DX = 0.0 ! ! R48 R(10,11) 2.7767 -DE/DX = 0.0 ! ! R49 R(10,16) 2.7764 -DE/DX = 0.0 ! ! R50 R(11,13) 3.7817 -DE/DX = 0.0 ! ! R51 R(11,15) 2.7489 -DE/DX = 0.0 ! ! R52 R(11,16) 4.5776 -DE/DX = 0.0 ! ! R53 R(11,17) 4.518 -DE/DX = 0.0 ! ! R54 R(11,33) 3.9409 -DE/DX = 0.0 ! ! R55 R(11,34) 4.3728 -DE/DX = 0.0 ! ! R56 R(11,38) 2.7887 -DE/DX = 0.0 ! ! R57 R(11,39) 3.9404 -DE/DX = 0.0 ! ! R58 R(12,13) 2.6982 -DE/DX = 0.0 ! ! R59 R(13,15) 2.8156 -DE/DX = 0.0 ! ! R60 R(13,17) 3.6439 -DE/DX = 0.0 ! ! R61 R(13,19) 2.6897 -DE/DX = 0.0 ! ! R62 R(13,20) 3.9186 -DE/DX = 0.0 ! ! R63 R(14,20) 2.6979 -DE/DX = 0.0 ! ! R64 R(14,21) 2.6985 -DE/DX = 0.0 ! ! R65 R(15,17) 2.8083 -DE/DX = 0.0 ! ! R66 R(16,17) 4.5172 -DE/DX = 0.0 ! ! R67 R(16,18) 2.7487 -DE/DX = 0.0 ! ! R68 R(16,20) 3.7811 -DE/DX = 0.0 ! ! R69 R(16,21) 3.7808 -DE/DX = 0.0 ! ! R70 R(16,22) 2.7478 -DE/DX = 0.0 ! ! R71 R(16,23) 4.5167 -DE/DX = 0.0 ! ! R72 R(16,34) 4.3726 -DE/DX = 0.0 ! ! R73 R(16,40) 2.7886 -DE/DX = 0.0 ! ! R74 R(16,46) 3.9394 -DE/DX = 0.0 ! ! R75 R(16,47) 3.9407 -DE/DX = 0.0 ! ! R76 R(17,18) 2.8081 -DE/DX = 0.0 ! ! R77 R(17,20) 3.6431 -DE/DX = 0.0 ! ! R78 R(17,39) 3.8747 -DE/DX = 0.0 ! ! R79 R(17,45) 2.8749 -DE/DX = 0.0 ! ! R80 R(17,46) 3.873 -DE/DX = 0.0 ! ! R81 R(18,20) 2.816 -DE/DX = 0.0 ! ! R82 R(19,20) 2.6894 -DE/DX = 0.0 ! ! R83 R(20,21) 4.4652 -DE/DX = 0.0 ! ! R84 R(21,22) 2.8156 -DE/DX = 0.0 ! ! R85 R(21,23) 3.6438 -DE/DX = 0.0 ! ! R86 R(21,24) 2.6899 -DE/DX = 0.0 ! ! R87 R(21,25) 3.9178 -DE/DX = 0.0 ! ! R88 R(22,23) 2.8065 -DE/DX = 0.0 ! ! R89 R(23,25) 3.6435 -DE/DX = 0.0 ! ! R90 R(23,26) 2.8071 -DE/DX = 0.0 ! ! R91 R(23,47) 3.8761 -DE/DX = 0.0 ! ! R92 R(23,50) 2.8784 -DE/DX = 0.0 ! ! R93 R(23,51) 3.8765 -DE/DX = 0.0 ! ! R94 R(24,25) 2.6894 -DE/DX = 0.0 ! ! R95 R(25,26) 2.8163 -DE/DX = 0.0 ! ! R96 R(27,28) 2.8445 -DE/DX = 0.0 ! ! R97 R(27,29) 3.534 -DE/DX = 0.0 ! ! R98 R(27,30) 4.0399 -DE/DX = 0.0 ! ! R99 R(27,31) 2.7567 -DE/DX = 0.0 ! ! R100 R(27,32) 2.8092 -DE/DX = 0.0 ! ! R101 R(27,33) 4.3584 -DE/DX = 0.0 ! ! R102 R(27,34) 4.707 -DE/DX = 0.0 ! ! R103 R(27,51) 4.9415 -DE/DX = 0.0 ! ! R104 R(28,29) 2.6455 -DE/DX = 0.0 ! ! R105 R(28,30) 2.763 -DE/DX = 0.0 ! ! R106 R(29,30) 4.2186 -DE/DX = 0.0 ! ! R107 R(29,31) 3.0373 -DE/DX = 0.0 ! ! R108 R(29,33) 3.5329 -DE/DX = 0.0 ! ! R109 R(29,35) 2.6461 -DE/DX = 0.0 ! ! R110 R(29,37) 4.2189 -DE/DX = 0.0 ! ! R111 R(30,32) 3.0177 -DE/DX = 0.0 ! ! R112 R(30,34) 3.6876 -DE/DX = 0.0 ! ! R113 R(30,36) 2.9175 -DE/DX = 0.0 ! ! R114 R(30,37) 4.9861 -DE/DX = 0.0 ! ! R115 R(30,42) 4.9851 -DE/DX = 0.0 ! ! R116 R(30,49) 4.2191 -DE/DX = 0.0 ! ! R117 R(30,51) 4.0405 -DE/DX = 0.0 ! ! R118 R(30,52) 2.7632 -DE/DX = 0.0 ! ! R119 R(31,33) 2.7561 -DE/DX = 0.0 ! ! R120 R(32,34) 2.6989 -DE/DX = 0.0 ! ! R121 R(32,51) 2.8092 -DE/DX = 0.0 ! ! R122 R(33,34) 4.7072 -DE/DX = 0.0 ! ! R123 R(33,35) 2.842 -DE/DX = 0.0 ! ! R124 R(33,37) 4.0358 -DE/DX = 0.0 ! ! R125 R(33,38) 2.8099 -DE/DX = 0.0 ! ! R126 R(33,39) 4.9433 -DE/DX = 0.0 ! ! R127 R(34,36) 2.7949 -DE/DX = 0.0 ! ! R128 R(34,37) 3.6908 -DE/DX = 0.0 ! ! R129 R(34,38) 2.6984 -DE/DX = 0.0 ! ! R130 R(34,39) 4.7083 -DE/DX = 0.0 ! ! R131 R(34,40) 2.6983 -DE/DX = 0.0 ! ! R132 R(34,42) 3.6905 -DE/DX = 0.0 ! ! R133 R(34,46) 4.7063 -DE/DX = 0.0 ! ! R134 R(34,47) 4.7082 -DE/DX = 0.0 ! ! R135 R(34,51) 4.707 -DE/DX = 0.0 ! ! R136 R(35,37) 2.7625 -DE/DX = 0.0 ! ! R137 R(36,37) 2.9233 -DE/DX = 0.0 ! ! R138 R(36,42) 2.9227 -DE/DX = 0.0 ! ! R139 R(37,39) 4.0386 -DE/DX = 0.0 ! ! R140 R(37,41) 2.7631 -DE/DX = 0.0 ! ! R141 R(37,42) 4.9937 -DE/DX = 0.0 ! ! R142 R(37,43) 4.2184 -DE/DX = 0.0 ! ! R143 R(38,39) 2.8104 -DE/DX = 0.0 ! ! R144 R(39,41) 2.8439 -DE/DX = 0.0 ! ! R145 R(39,43) 3.5345 -DE/DX = 0.0 ! ! R146 R(39,45) 2.7574 -DE/DX = 0.0 ! ! R147 R(39,46) 4.3618 -DE/DX = 0.0 ! ! R148 R(40,46) 2.8103 -DE/DX = 0.0 ! ! R149 R(40,47) 2.8096 -DE/DX = 0.0 ! ! R150 R(41,43) 2.6458 -DE/DX = 0.0 ! ! R151 R(42,43) 4.2187 -DE/DX = 0.0 ! ! R152 R(42,44) 2.763 -DE/DX = 0.0 ! ! R153 R(42,46) 4.039 -DE/DX = 0.0 ! ! R154 R(42,47) 4.0374 -DE/DX = 0.0 ! ! R155 R(42,48) 2.7624 -DE/DX = 0.0 ! ! R156 R(42,49) 4.2174 -DE/DX = 0.0 ! ! R157 R(43,44) 2.6454 -DE/DX = 0.0 ! ! R158 R(43,46) 3.5335 -DE/DX = 0.0 ! ! R159 R(44,46) 2.8443 -DE/DX = 0.0 ! ! R160 R(45,46) 2.7572 -DE/DX = 0.0 ! ! R161 R(46,47) 4.9437 -DE/DX = 0.0 ! ! R162 R(47,48) 2.8441 -DE/DX = 0.0 ! ! R163 R(47,49) 3.5325 -DE/DX = 0.0 ! ! R164 R(47,50) 2.756 -DE/DX = 0.0 ! ! R165 R(47,51) 4.3581 -DE/DX = 0.0 ! ! R166 R(48,49) 2.6463 -DE/DX = 0.0 ! ! R167 R(49,51) 3.5339 -DE/DX = 0.0 ! ! R168 R(49,52) 2.6454 -DE/DX = 0.0 ! ! R169 R(50,51) 2.7565 -DE/DX = 0.0 ! ! R170 R(51,52) 2.8437 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.2277 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.4849 -DE/DX = 0.0 ! ! A3 A(2,1,7) 102.2343 -DE/DX = 0.0 ! ! A4 A(2,1,8) 112.3086 -DE/DX = 0.0 ! ! A5 A(2,1,25) 89.8917 -DE/DX = 0.0 ! ! A6 A(3,1,5) 50.8052 -DE/DX = 0.0 ! ! A7 A(3,1,6) 143.0201 -DE/DX = 0.0 ! ! A8 A(3,1,8) 104.2577 -DE/DX = 0.0 ! ! A9 A(3,1,25) 128.713 -DE/DX = 0.0 ! ! A10 A(4,1,5) 122.4847 -DE/DX = 0.0 ! ! A11 A(4,1,6) 79.3291 -DE/DX = 0.0 ! ! A12 A(4,1,7) 94.9438 -DE/DX = 0.0 ! ! A13 A(5,1,6) 132.94 -DE/DX = 0.0 ! ! A14 A(5,1,8) 104.4579 -DE/DX = 0.0 ! ! A15 A(5,1,25) 162.9036 -DE/DX = 0.0 ! ! A16 A(6,1,7) 99.5524 -DE/DX = 0.0 ! ! A17 A(7,1,25) 120.0232 -DE/DX = 0.0 ! ! A18 A(1,3,9) 109.3924 -DE/DX = 0.0 ! ! A19 A(1,3,11) 87.4382 -DE/DX = 0.0 ! ! A20 A(1,3,27) 98.809 -DE/DX = 0.0 ! ! A21 A(1,3,31) 143.4926 -DE/DX = 0.0 ! ! A22 A(1,3,33) 139.2339 -DE/DX = 0.0 ! ! A23 A(2,3,7) 109.3809 -DE/DX = 0.0 ! ! A24 A(2,3,9) 131.1038 -DE/DX = 0.0 ! ! A25 A(2,3,11) 95.9594 -DE/DX = 0.0 ! ! A26 A(2,3,31) 93.7923 -DE/DX = 0.0 ! ! A27 A(2,3,33) 112.3929 -DE/DX = 0.0 ! ! A28 A(4,3,7) 87.4169 -DE/DX = 0.0 ! ! A29 A(4,3,9) 95.9493 -DE/DX = 0.0 ! ! A30 A(4,3,31) 97.0702 -DE/DX = 0.0 ! ! A31 A(4,3,33) 90.0379 -DE/DX = 0.0 ! ! A32 A(7,3,27) 139.2262 -DE/DX = 0.0 ! ! A33 A(7,3,31) 143.4703 -DE/DX = 0.0 ! ! A34 A(7,3,33) 98.7948 -DE/DX = 0.0 ! ! A35 A(9,3,27) 112.4001 -DE/DX = 0.0 ! ! A36 A(9,3,31) 93.7758 -DE/DX = 0.0 ! ! A37 A(9,3,33) 50.0217 -DE/DX = 0.0 ! ! A38 A(11,3,27) 90.0581 -DE/DX = 0.0 ! ! A39 A(11,3,31) 97.0639 -DE/DX = 0.0 ! ! A40 A(1,4,10) 89.5143 -DE/DX = 0.0 ! ! A41 A(1,4,11) 85.0294 -DE/DX = 0.0 ! ! A42 A(1,4,16) 120.2981 -DE/DX = 0.0 ! ! A43 A(1,4,23) 123.4836 -DE/DX = 0.0 ! ! A44 A(1,4,26) 106.6974 -DE/DX = 0.0 ! ! A45 A(1,4,27) 95.3666 -DE/DX = 0.0 ! ! A46 A(1,4,32) 140.6227 -DE/DX = 0.0 ! ! A47 A(1,4,34) 139.4448 -DE/DX = 0.0 ! ! A48 A(1,4,51) 146.4503 -DE/DX = 0.0 ! ! A49 A(2,4,8) 106.5154 -DE/DX = 0.0 ! ! A50 A(2,4,10) 122.2128 -DE/DX = 0.0 ! ! A51 A(2,4,11) 95.624 -DE/DX = 0.0 ! ! A52 A(2,4,16) 155.449 -DE/DX = 0.0 ! ! A53 A(2,4,23) 144.1079 -DE/DX = 0.0 ! ! A54 A(2,4,25) 106.6674 -DE/DX = 0.0 ! ! A55 A(2,4,26) 108.3013 -DE/DX = 0.0 ! ! A56 A(2,4,32) 94.186 -DE/DX = 0.0 ! ! A57 A(2,4,34) 113.844 -DE/DX = 0.0 ! ! A58 A(2,4,51) 111.235 -DE/DX = 0.0 ! ! A59 A(3,4,8) 87.3788 -DE/DX = 0.0 ! ! A60 A(3,4,10) 88.7121 -DE/DX = 0.0 ! ! A61 A(3,4,16) 119.5969 -DE/DX = 0.0 ! ! A62 A(3,4,25) 123.491 -DE/DX = 0.0 ! ! A63 A(3,4,26) 144.1246 -DE/DX = 0.0 ! ! A64 A(3,4,32) 92.9395 -DE/DX = 0.0 ! ! A65 A(3,4,34) 92.0974 -DE/DX = 0.0 ! ! A66 A(3,4,51) 131.6443 -DE/DX = 0.0 ! ! A67 A(8,4,23) 87.3644 -DE/DX = 0.0 ! ! A68 A(8,4,26) 106.5219 -DE/DX = 0.0 ! ! A69 A(8,4,27) 140.0529 -DE/DX = 0.0 ! ! A70 A(8,4,32) 143.8266 -DE/DX = 0.0 ! ! A71 A(8,4,34) 107.338 -DE/DX = 0.0 ! ! A72 A(8,4,51) 140.0242 -DE/DX = 0.0 ! ! A73 A(10,4,23) 88.6981 -DE/DX = 0.0 ! ! A74 A(10,4,25) 89.5167 -DE/DX = 0.0 ! ! A75 A(10,4,26) 122.2 -DE/DX = 0.0 ! ! A76 A(10,4,27) 122.2158 -DE/DX = 0.0 ! ! A77 A(10,4,32) 107.3598 -DE/DX = 0.0 ! ! A78 A(10,4,34) 70.8712 -DE/DX = 0.0 ! ! A79 A(10,4,51) 122.1927 -DE/DX = 0.0 ! ! A80 A(11,4,23) 119.5943 -DE/DX = 0.0 ! ! A81 A(11,4,25) 120.3056 -DE/DX = 0.0 ! ! A82 A(11,4,26) 155.4384 -DE/DX = 0.0 ! ! A83 A(11,4,27) 88.4528 -DE/DX = 0.0 ! ! A84 A(11,4,32) 89.4467 -DE/DX = 0.0 ! ! A85 A(11,4,51) 126.9003 -DE/DX = 0.0 ! ! A86 A(16,4,25) 85.036 -DE/DX = 0.0 ! ! A87 A(16,4,26) 95.6102 -DE/DX = 0.0 ! ! A88 A(16,4,27) 126.9018 -DE/DX = 0.0 ! ! A89 A(16,4,32) 89.438 -DE/DX = 0.0 ! ! A90 A(16,4,51) 88.4346 -DE/DX = 0.0 ! ! A91 A(23,4,27) 131.6309 -DE/DX = 0.0 ! ! A92 A(23,4,32) 92.9303 -DE/DX = 0.0 ! ! A93 A(23,4,34) 92.098 -DE/DX = 0.0 ! ! A94 A(25,4,27) 146.4333 -DE/DX = 0.0 ! ! A95 A(25,4,32) 140.603 -DE/DX = 0.0 ! ! A96 A(25,4,34) 139.4448 -DE/DX = 0.0 ! ! A97 A(25,4,51) 95.3477 -DE/DX = 0.0 ! ! A98 A(26,4,27) 111.2078 -DE/DX = 0.0 ! ! A99 A(26,4,32) 94.1503 -DE/DX = 0.0 ! ! A100 A(26,4,34) 113.8144 -DE/DX = 0.0 ! ! A101 A(26,4,51) 49.1367 -DE/DX = 0.0 ! ! A102 A(1,7,9) 102.2302 -DE/DX = 0.0 ! ! A103 A(1,7,11) 94.9857 -DE/DX = 0.0 ! ! A104 A(1,7,12) 99.5499 -DE/DX = 0.0 ! ! A105 A(1,7,13) 119.9839 -DE/DX = 0.0 ! ! A106 A(3,7,5) 50.805 -DE/DX = 0.0 ! ! A107 A(3,7,8) 104.2385 -DE/DX = 0.0 ! ! A108 A(3,7,12) 143.0282 -DE/DX = 0.0 ! ! A109 A(3,7,13) 128.7196 -DE/DX = 0.0 ! ! A110 A(5,7,8) 104.4363 -DE/DX = 0.0 ! ! A111 A(5,7,9) 97.1967 -DE/DX = 0.0 ! ! A112 A(5,7,11) 122.5088 -DE/DX = 0.0 ! ! A113 A(5,7,12) 132.9321 -DE/DX = 0.0 ! ! A114 A(5,7,13) 162.8637 -DE/DX = 0.0 ! ! A115 A(8,7,9) 112.3442 -DE/DX = 0.0 ! ! A116 A(9,7,12) 122.5379 -DE/DX = 0.0 ! ! A117 A(9,7,13) 89.9576 -DE/DX = 0.0 ! ! A118 A(11,7,12) 79.3558 -DE/DX = 0.0 ! ! A119 A(1,8,10) 79.4832 -DE/DX = 0.0 ! ! A120 A(1,8,11) 80.1534 -DE/DX = 0.0 ! ! A121 A(1,8,12) 89.833 -DE/DX = 0.0 ! ! A122 A(1,8,13) 116.7109 -DE/DX = 0.0 ! ! A123 A(1,8,14) 152.6357 -DE/DX = 0.0 ! ! A124 A(1,8,16) 110.8842 -DE/DX = 0.0 ! ! A125 A(1,8,21) 116.7184 -DE/DX = 0.0 ! ! A126 A(4,8,6) 65.1382 -DE/DX = 0.0 ! ! A127 A(4,8,7) 80.1613 -DE/DX = 0.0 ! ! A128 A(4,8,12) 115.8354 -DE/DX = 0.0 ! ! A129 A(4,8,13) 110.8571 -DE/DX = 0.0 ! ! A130 A(4,8,14) 115.8474 -DE/DX = 0.0 ! ! A131 A(4,8,20) 110.853 -DE/DX = 0.0 ! ! A132 A(4,8,21) 80.1797 -DE/DX = 0.0 ! ! A133 A(6,8,7) 89.8433 -DE/DX = 0.0 ! ! A134 A(6,8,10) 100.7102 -DE/DX = 0.0 ! ! A135 A(6,8,11) 115.8479 -DE/DX = 0.0 ! ! A136 A(6,8,12) 116.6407 -DE/DX = 0.0 ! ! A137 A(6,8,13) 152.6339 -DE/DX = 0.0 ! ! A138 A(6,8,14) 116.6472 -DE/DX = 0.0 ! ! A139 A(6,8,16) 115.8511 -DE/DX = 0.0 ! ! A140 A(6,8,20) 152.6343 -DE/DX = 0.0 ! ! A141 A(6,8,21) 89.8463 -DE/DX = 0.0 ! ! A142 A(7,8,10) 79.4407 -DE/DX = 0.0 ! ! A143 A(7,8,14) 152.6704 -DE/DX = 0.0 ! ! A144 A(7,8,16) 110.9029 -DE/DX = 0.0 ! ! A145 A(7,8,20) 116.7436 -DE/DX = 0.0 ! ! A146 A(7,8,25) 116.7029 -DE/DX = 0.0 ! ! A147 A(10,8,12) 100.6309 -DE/DX = 0.0 ! ! A148 A(10,8,13) 79.4085 -DE/DX = 0.0 ! ! A149 A(10,8,14) 100.6349 -DE/DX = 0.0 ! ! A150 A(10,8,20) 79.402 -DE/DX = 0.0 ! ! A151 A(10,8,21) 79.4539 -DE/DX = 0.0 ! ! A152 A(10,8,25) 79.484 -DE/DX = 0.0 ! ! A153 A(11,8,12) 65.0826 -DE/DX = 0.0 ! ! A154 A(11,8,14) 115.8963 -DE/DX = 0.0 ! ! A155 A(11,8,20) 80.2096 -DE/DX = 0.0 ! ! A156 A(11,8,21) 110.9183 -DE/DX = 0.0 ! ! A157 A(11,8,25) 110.8832 -DE/DX = 0.0 ! ! A158 A(12,8,14) 116.6903 -DE/DX = 0.0 ! ! A159 A(12,8,16) 115.8925 -DE/DX = 0.0 ! ! A160 A(12,8,20) 89.8842 -DE/DX = 0.0 ! ! A161 A(12,8,21) 152.6721 -DE/DX = 0.0 ! ! A162 A(12,8,25) 152.6208 -DE/DX = 0.0 ! ! A163 A(13,8,14) 89.8758 -DE/DX = 0.0 ! ! A164 A(13,8,16) 80.2104 -DE/DX = 0.0 ! ! A165 A(13,8,21) 116.7443 -DE/DX = 0.0 ! ! A166 A(14,8,16) 65.0893 -DE/DX = 0.0 ! ! A167 A(14,8,25) 89.848 -DE/DX = 0.0 ! ! A168 A(16,8,25) 80.1621 -DE/DX = 0.0 ! ! A169 A(20,8,25) 116.7156 -DE/DX = 0.0 ! ! A170 A(3,11,8) 87.3592 -DE/DX = 0.0 ! ! A171 A(3,11,10) 88.7174 -DE/DX = 0.0 ! ! A172 A(3,11,13) 123.5372 -DE/DX = 0.0 ! ! A173 A(3,11,15) 144.2464 -DE/DX = 0.0 ! ! A174 A(3,11,16) 119.477 -DE/DX = 0.0 ! ! A175 A(3,11,34) 92.0849 -DE/DX = 0.0 ! ! A176 A(3,11,38) 92.959 -DE/DX = 0.0 ! ! A177 A(3,11,39) 131.7226 -DE/DX = 0.0 ! ! A178 A(4,11,7) 85.0412 -DE/DX = 0.0 ! ! A179 A(4,11,9) 95.6252 -DE/DX = 0.0 ! ! A180 A(4,11,13) 120.2132 -DE/DX = 0.0 ! ! A181 A(4,11,15) 155.2916 -DE/DX = 0.0 ! ! A182 A(4,11,17) 119.4205 -DE/DX = 0.0 ! ! A183 A(4,11,33) 88.4532 -DE/DX = 0.0 ! ! A184 A(4,11,38) 89.4004 -DE/DX = 0.0 ! ! A185 A(4,11,39) 126.8739 -DE/DX = 0.0 ! ! A186 A(7,11,10) 89.5133 -DE/DX = 0.0 ! ! A187 A(7,11,15) 106.7385 -DE/DX = 0.0 ! ! A188 A(7,11,16) 120.2316 -DE/DX = 0.0 ! ! A189 A(7,11,17) 123.5206 -DE/DX = 0.0 ! ! A190 A(7,11,33) 95.3978 -DE/DX = 0.0 ! ! A191 A(7,11,34) 139.4311 -DE/DX = 0.0 ! ! A192 A(7,11,38) 140.682 -DE/DX = 0.0 ! ! A193 A(7,11,39) 146.5 -DE/DX = 0.0 ! ! A194 A(8,11,9) 106.5192 -DE/DX = 0.0 ! ! A195 A(8,11,15) 106.4728 -DE/DX = 0.0 ! ! A196 A(8,11,17) 87.2996 -DE/DX = 0.0 ! ! A197 A(8,11,33) 140.0242 -DE/DX = 0.0 ! ! A198 A(8,11,34) 107.268 -DE/DX = 0.0 ! ! A199 A(8,11,38) 143.7209 -DE/DX = 0.0 ! ! A200 A(8,11,39) 139.9509 -DE/DX = 0.0 ! ! A201 A(9,11,10) 122.2091 -DE/DX = 0.0 ! ! A202 A(9,11,13) 106.7803 -DE/DX = 0.0 ! ! A203 A(9,11,15) 108.4419 -DE/DX = 0.0 ! ! A204 A(9,11,16) 155.3175 -DE/DX = 0.0 ! ! A205 A(9,11,17) 144.2806 -DE/DX = 0.0 ! ! A206 A(9,11,33) 49.1776 -DE/DX = 0.0 ! ! A207 A(9,11,34) 113.8337 -DE/DX = 0.0 ! ! A208 A(9,11,38) 94.2326 -DE/DX = 0.0 ! ! A209 A(9,11,39) 111.3227 -DE/DX = 0.0 ! ! A210 A(10,11,13) 89.4137 -DE/DX = 0.0 ! ! A211 A(10,11,15) 122.0673 -DE/DX = 0.0 ! ! A212 A(10,11,17) 88.5446 -DE/DX = 0.0 ! ! A213 A(10,11,33) 122.2039 -DE/DX = 0.0 ! ! A214 A(10,11,34) 70.8372 -DE/DX = 0.0 ! ! A215 A(10,11,38) 107.2901 -DE/DX = 0.0 ! ! A216 A(10,11,39) 122.116 -DE/DX = 0.0 ! ! A217 A(13,11,16) 84.9979 -DE/DX = 0.0 ! ! A218 A(13,11,33) 146.564 -DE/DX = 0.0 ! ! A219 A(13,11,34) 139.3468 -DE/DX = 0.0 ! ! A220 A(13,11,38) 140.6115 -DE/DX = 0.0 ! ! A221 A(13,11,39) 95.3155 -DE/DX = 0.0 ! ! A222 A(15,11,16) 95.6009 -DE/DX = 0.0 ! ! A223 A(15,11,33) 111.3223 -DE/DX = 0.0 ! ! A224 A(15,11,34) 113.7927 -DE/DX = 0.0 ! ! A225 A(15,11,38) 94.1988 -DE/DX = 0.0 ! ! A226 A(15,11,39) 49.1213 -DE/DX = 0.0 ! ! A227 A(16,11,33) 126.8273 -DE/DX = 0.0 ! ! A228 A(16,11,38) 89.3715 -DE/DX = 0.0 ! ! A229 A(16,11,39) 88.4442 -DE/DX = 0.0 ! ! A230 A(17,11,33) 131.6881 -DE/DX = 0.0 ! ! A231 A(17,11,34) 92.0063 -DE/DX = 0.0 ! ! A232 A(17,11,38) 92.9003 -DE/DX = 0.0 ! ! A233 A(7,13,15) 89.9076 -DE/DX = 0.0 ! ! A234 A(7,13,17) 128.6844 -DE/DX = 0.0 ! ! A235 A(7,13,19) 162.8542 -DE/DX = 0.0 ! ! A236 A(7,13,20) 119.9952 -DE/DX = 0.0 ! ! A237 A(8,13,15) 112.3509 -DE/DX = 0.0 ! ! A238 A(8,13,17) 104.2009 -DE/DX = 0.0 ! ! A239 A(8,13,19) 104.4007 -DE/DX = 0.0 ! ! A240 A(11,13,12) 79.3287 -DE/DX = 0.0 ! ! A241 A(11,13,19) 122.5018 -DE/DX = 0.0 ! ! A242 A(11,13,20) 94.9931 -DE/DX = 0.0 ! ! A243 A(12,13,15) 122.5041 -DE/DX = 0.0 ! ! A244 A(12,13,17) 143.0013 -DE/DX = 0.0 ! ! A245 A(12,13,19) 132.9395 -DE/DX = 0.0 ! ! A246 A(12,13,20) 99.5669 -DE/DX = 0.0 ! ! A247 A(15,13,19) 97.2196 -DE/DX = 0.0 ! ! A248 A(15,13,20) 102.2566 -DE/DX = 0.0 ! ! A249 A(17,13,19) 50.795 -DE/DX = 0.0 ! ! A250 A(4,16,17) 119.4346 -DE/DX = 0.0 ! ! A251 A(4,16,18) 155.3147 -DE/DX = 0.0 ! ! A252 A(4,16,20) 120.2164 -DE/DX = 0.0 ! ! A253 A(4,16,21) 85.0494 -DE/DX = 0.0 ! ! A254 A(4,16,22) 95.6403 -DE/DX = 0.0 ! ! A255 A(4,16,40) 89.3906 -DE/DX = 0.0 ! ! A256 A(4,16,46) 126.8475 -DE/DX = 0.0 ! ! A257 A(4,16,47) 88.4644 -DE/DX = 0.0 ! ! A258 A(8,16,17) 87.3111 -DE/DX = 0.0 ! ! A259 A(8,16,18) 106.4972 -DE/DX = 0.0 ! ! A260 A(8,16,22) 106.5126 -DE/DX = 0.0 ! ! A261 A(8,16,23) 87.3529 -DE/DX = 0.0 ! ! A262 A(8,16,34) 107.274 -DE/DX = 0.0 ! ! A263 A(8,16,40) 143.7282 -DE/DX = 0.0 ! ! A264 A(8,16,46) 139.9376 -DE/DX = 0.0 ! ! A265 A(8,16,47) 140.0181 -DE/DX = 0.0 ! ! A266 A(10,16,17) 88.5633 -DE/DX = 0.0 ! ! A267 A(10,16,18) 122.0974 -DE/DX = 0.0 ! ! A268 A(10,16,20) 89.4197 -DE/DX = 0.0 ! ! A269 A(10,16,21) 89.5129 -DE/DX = 0.0 ! ! A270 A(10,16,22) 122.2128 -DE/DX = 0.0 ! ! A271 A(10,16,23) 88.7164 -DE/DX = 0.0 ! ! A272 A(10,16,34) 70.8415 -DE/DX = 0.0 ! ! A273 A(10,16,40) 107.2957 -DE/DX = 0.0 ! ! A274 A(10,16,46) 122.0916 -DE/DX = 0.0 ! ! A275 A(10,16,47) 122.2151 -DE/DX = 0.0 ! ! A276 A(11,16,18) 95.6242 -DE/DX = 0.0 ! ! A277 A(11,16,20) 85.0045 -DE/DX = 0.0 ! ! A278 A(11,16,21) 120.2326 -DE/DX = 0.0 ! ! A279 A(11,16,22) 155.329 -DE/DX = 0.0 ! ! A280 A(11,16,23) 119.4824 -DE/DX = 0.0 ! ! A281 A(11,16,40) 89.3876 -DE/DX = 0.0 ! ! A282 A(11,16,46) 88.4168 -DE/DX = 0.0 ! ! A283 A(11,16,47) 126.8499 -DE/DX = 0.0 ! ! A284 A(17,16,21) 123.5082 -DE/DX = 0.0 ! ! A285 A(17,16,22) 144.2499 -DE/DX = 0.0 ! ! A286 A(17,16,34) 92.0182 -DE/DX = 0.0 ! ! A287 A(17,16,40) 92.9269 -DE/DX = 0.0 ! ! A288 A(17,16,47) 131.6919 -DE/DX = 0.0 ! ! A289 A(18,16,21) 106.7294 -DE/DX = 0.0 ! ! A290 A(18,16,22) 108.406 -DE/DX = 0.0 ! ! A291 A(18,16,23) 144.219 -DE/DX = 0.0 ! ! A292 A(18,16,34) 113.7933 -DE/DX = 0.0 ! ! A293 A(18,16,40) 94.2034 -DE/DX = 0.0 ! ! A294 A(18,16,46) 49.124 -DE/DX = 0.0 ! ! A295 A(18,16,47) 111.2921 -DE/DX = 0.0 ! ! A296 A(20,16,22) 106.7583 -DE/DX = 0.0 ! ! A297 A(20,16,23) 123.5238 -DE/DX = 0.0 ! ! A298 A(20,16,34) 139.3553 -DE/DX = 0.0 ! ! A299 A(20,16,40) 140.6351 -DE/DX = 0.0 ! ! A300 A(20,16,46) 95.3233 -DE/DX = 0.0 ! ! A301 A(20,16,47) 146.5388 -DE/DX = 0.0 ! ! A302 A(21,16,34) 139.4386 -DE/DX = 0.0 ! ! A303 A(21,16,40) 140.6617 -DE/DX = 0.0 ! ! A304 A(21,16,46) 146.5234 -DE/DX = 0.0 ! ! A305 A(21,16,47) 95.382 -DE/DX = 0.0 ! ! A306 A(22,16,34) 113.8468 -DE/DX = 0.0 ! ! A307 A(22,16,40) 94.2199 -DE/DX = 0.0 ! ! A308 A(22,16,46) 111.3451 -DE/DX = 0.0 ! ! A309 A(22,16,47) 49.167 -DE/DX = 0.0 ! ! A310 A(23,16,34) 92.0936 -DE/DX = 0.0 ! ! A311 A(23,16,40) 92.9418 -DE/DX = 0.0 ! ! A312 A(23,16,46) 131.7375 -DE/DX = 0.0 ! ! A313 A(11,17,18) 96.0592 -DE/DX = 0.0 ! ! A314 A(11,17,20) 87.4789 -DE/DX = 0.0 ! ! A315 A(11,17,45) 97.095 -DE/DX = 0.0 ! ! A316 A(11,17,46) 90.1064 -DE/DX = 0.0 ! ! A317 A(13,17,16) 87.4825 -DE/DX = 0.0 ! ! A318 A(13,17,18) 109.4551 -DE/DX = 0.0 ! ! A319 A(13,17,39) 98.756 -DE/DX = 0.0 ! ! A320 A(13,17,45) 143.4766 -DE/DX = 0.0 ! ! A321 A(13,17,46) 139.2734 -DE/DX = 0.0 ! ! A322 A(15,17,16) 96.053 -DE/DX = 0.0 ! ! A323 A(15,17,18) 131.2258 -DE/DX = 0.0 ! ! A324 A(15,17,20) 109.4357 -DE/DX = 0.0 ! ! A325 A(15,17,39) 49.9807 -DE/DX = 0.0 ! ! A326 A(15,17,45) 93.7836 -DE/DX = 0.0 ! ! A327 A(15,17,46) 112.4765 -DE/DX = 0.0 ! ! A328 A(16,17,39) 90.1363 -DE/DX = 0.0 ! ! A329 A(16,17,45) 97.1185 -DE/DX = 0.0 ! ! A330 A(18,17,39) 112.5053 -DE/DX = 0.0 ! ! A331 A(18,17,45) 93.8109 -DE/DX = 0.0 ! ! A332 A(18,17,46) 49.9932 -DE/DX = 0.0 ! ! A333 A(20,17,39) 139.2883 -DE/DX = 0.0 ! ! A334 A(20,17,45) 143.5213 -DE/DX = 0.0 ! ! A335 A(20,17,46) 98.7793 -DE/DX = 0.0 ! ! A336 A(8,20,17) 104.2179 -DE/DX = 0.0 ! ! A337 A(8,20,18) 112.3636 -DE/DX = 0.0 ! ! A338 A(8,20,19) 104.4136 -DE/DX = 0.0 ! ! A339 A(13,20,14) 99.5823 -DE/DX = 0.0 ! ! A340 A(13,20,16) 95.0045 -DE/DX = 0.0 ! ! A341 A(13,20,18) 102.2799 -DE/DX = 0.0 ! ! A342 A(13,20,21) 120.0103 -DE/DX = 0.0 ! ! A343 A(14,20,16) 79.3536 -DE/DX = 0.0 ! ! A344 A(14,20,17) 143.0412 -DE/DX = 0.0 ! ! A345 A(14,20,18) 122.5196 -DE/DX = 0.0 ! ! A346 A(14,20,19) 132.9433 -DE/DX = 0.0 ! ! A347 A(16,20,19) 122.5151 -DE/DX = 0.0 ! ! A348 A(17,20,19) 50.8067 -DE/DX = 0.0 ! ! A349 A(17,20,21) 128.7083 -DE/DX = 0.0 ! ! A350 A(18,20,19) 97.2325 -DE/DX = 0.0 ! ! A351 A(18,20,21) 89.9191 -DE/DX = 0.0 ! ! A352 A(19,20,21) 162.8718 -DE/DX = 0.0 ! ! A353 A(8,21,22) 112.3311 -DE/DX = 0.0 ! ! A354 A(8,21,23) 104.2279 -DE/DX = 0.0 ! ! A355 A(8,21,24) 104.4192 -DE/DX = 0.0 ! ! A356 A(14,21,16) 79.3512 -DE/DX = 0.0 ! ! A357 A(14,21,22) 122.5197 -DE/DX = 0.0 ! ! A358 A(14,21,23) 143.031 -DE/DX = 0.0 ! ! A359 A(14,21,24) 132.9403 -DE/DX = 0.0 ! ! A360 A(14,21,25) 99.569 -DE/DX = 0.0 ! ! A361 A(16,21,24) 122.4879 -DE/DX = 0.0 ! ! A362 A(16,21,25) 94.9666 -DE/DX = 0.0 ! ! A363 A(20,21,22) 89.9365 -DE/DX = 0.0 ! ! A364 A(20,21,23) 128.7006 -DE/DX = 0.0 ! ! A365 A(20,21,24) 162.8466 -DE/DX = 0.0 ! ! A366 A(20,21,25) 119.9776 -DE/DX = 0.0 ! ! A367 A(22,21,24) 97.2013 -DE/DX = 0.0 ! ! A368 A(22,21,25) 102.2211 -DE/DX = 0.0 ! ! A369 A(23,21,24) 50.7997 -DE/DX = 0.0 ! ! A370 A(4,23,21) 87.4237 -DE/DX = 0.0 ! ! A371 A(4,23,22) 95.9495 -DE/DX = 0.0 ! ! A372 A(4,23,47) 90.0414 -DE/DX = 0.0 ! ! A373 A(4,23,50) 97.0706 -DE/DX = 0.0 ! ! A374 A(16,23,25) 87.4442 -DE/DX = 0.0 ! ! A375 A(16,23,26) 95.9445 -DE/DX = 0.0 ! ! A376 A(16,23,50) 97.0569 -DE/DX = 0.0 ! ! A377 A(16,23,51) 90.0443 -DE/DX = 0.0 ! ! A378 A(21,23,26) 109.4033 -DE/DX = 0.0 ! ! A379 A(21,23,47) 98.7912 -DE/DX = 0.0 ! ! A380 A(21,23,50) 143.4667 -DE/DX = 0.0 ! ! A381 A(21,23,51) 139.2285 -DE/DX = 0.0 ! ! A382 A(22,23,25) 109.4065 -DE/DX = 0.0 ! ! A383 A(22,23,26) 131.0955 -DE/DX = 0.0 ! ! A384 A(22,23,47) 50.012 -DE/DX = 0.0 ! ! A385 A(22,23,50) 93.7678 -DE/DX = 0.0 ! ! A386 A(22,23,51) 112.3894 -DE/DX = 0.0 ! ! A387 A(25,23,47) 139.2368 -DE/DX = 0.0 ! ! A388 A(25,23,50) 143.4838 -DE/DX = 0.0 ! ! A389 A(25,23,51) 98.8016 -DE/DX = 0.0 ! ! A390 A(26,23,47) 112.3707 -DE/DX = 0.0 ! ! A391 A(26,23,50) 93.7687 -DE/DX = 0.0 ! ! A392 A(26,23,51) 50.0011 -DE/DX = 0.0 ! ! A393 A(1,25,21) 120.0098 -DE/DX = 0.0 ! ! A394 A(1,25,23) 128.7205 -DE/DX = 0.0 ! ! A395 A(1,25,24) 162.8857 -DE/DX = 0.0 ! ! A396 A(1,25,26) 89.9055 -DE/DX = 0.0 ! ! A397 A(4,25,6) 79.3272 -DE/DX = 0.0 ! ! A398 A(4,25,21) 94.948 -DE/DX = 0.0 ! ! A399 A(4,25,24) 122.4949 -DE/DX = 0.0 ! ! A400 A(6,25,21) 99.533 -DE/DX = 0.0 ! ! A401 A(6,25,23) 143.0092 -DE/DX = 0.0 ! ! A402 A(6,25,24) 132.9163 -DE/DX = 0.0 ! ! A403 A(6,25,26) 122.4954 -DE/DX = 0.0 ! ! A404 A(8,25,23) 104.2446 -DE/DX = 0.0 ! ! A405 A(8,25,24) 104.4449 -DE/DX = 0.0 ! ! A406 A(8,25,26) 112.2955 -DE/DX = 0.0 ! ! A407 A(21,25,26) 102.2224 -DE/DX = 0.0 ! ! A408 A(23,25,24) 50.8045 -DE/DX = 0.0 ! ! A409 A(24,25,26) 97.2274 -DE/DX = 0.0 ! ! A410 A(2,27,29) 146.7399 -DE/DX = 0.0 ! ! A411 A(2,27,30) 135.7182 -DE/DX = 0.0 ! ! A412 A(2,27,31) 92.4481 -DE/DX = 0.0 ! ! A413 A(2,27,32) 88.7228 -DE/DX = 0.0 ! ! A414 A(2,27,33) 97.2221 -DE/DX = 0.0 ! ! A415 A(2,27,34) 100.8368 -DE/DX = 0.0 ! ! A416 A(2,27,51) 85.3336 -DE/DX = 0.0 ! ! A417 A(3,27,28) 146.8788 -DE/DX = 0.0 ! ! A418 A(3,27,29) 100.7649 -DE/DX = 0.0 ! ! A419 A(3,27,30) 144.1004 -DE/DX = 0.0 ! ! A420 A(3,27,32) 107.4966 -DE/DX = 0.0 ! ! A421 A(3,27,34) 95.9306 -DE/DX = 0.0 ! ! A422 A(3,27,51) 121.7589 -DE/DX = 0.0 ! ! A423 A(4,27,28) 135.6689 -DE/DX = 0.0 ! ! A424 A(4,27,29) 134.14 -DE/DX = 0.0 ! ! A425 A(4,27,30) 93.1672 -DE/DX = 0.0 ! ! A426 A(4,27,31) 113.7288 -DE/DX = 0.0 ! ! A427 A(4,27,33) 91.5306 -DE/DX = 0.0 ! ! A428 A(28,27,31) 99.1533 -DE/DX = 0.0 ! ! A429 A(28,27,32) 91.2837 -DE/DX = 0.0 ! ! A430 A(28,27,33) 97.7776 -DE/DX = 0.0 ! ! A431 A(28,27,34) 86.5329 -DE/DX = 0.0 ! ! A432 A(28,27,51) 87.5459 -DE/DX = 0.0 ! ! A433 A(29,27,32) 102.579 -DE/DX = 0.0 ! ! A434 A(29,27,34) 77.1484 -DE/DX = 0.0 ! ! A435 A(29,27,51) 118.9477 -DE/DX = 0.0 ! ! A436 A(30,27,31) 121.041 -DE/DX = 0.0 ! ! A437 A(30,27,33) 94.4103 -DE/DX = 0.0 ! ! A438 A(31,27,32) 129.0682 -DE/DX = 0.0 ! ! A439 A(31,27,34) 100.1285 -DE/DX = 0.0 ! ! A440 A(31,27,51) 157.2449 -DE/DX = 0.0 ! ! A441 A(32,27,33) 91.6011 -DE/DX = 0.0 ! ! A442 A(33,27,51) 120.0164 -DE/DX = 0.0 ! ! A443 A(27,29,35) 125.8954 -DE/DX = 0.0 ! ! A444 A(27,29,37) 105.0825 -DE/DX = 0.0 ! ! A445 A(28,29,31) 97.0135 -DE/DX = 0.0 ! ! A446 A(28,29,33) 125.9088 -DE/DX = 0.0 ! ! A447 A(28,29,35) 151.744 -DE/DX = 0.0 ! ! A448 A(28,29,37) 112.1685 -DE/DX = 0.0 ! ! A449 A(30,29,31) 109.0973 -DE/DX = 0.0 ! ! A450 A(30,29,33) 105.0634 -DE/DX = 0.0 ! ! A451 A(30,29,35) 112.1563 -DE/DX = 0.0 ! ! A452 A(31,29,35) 96.9513 -DE/DX = 0.0 ! ! A453 A(31,29,37) 109.0442 -DE/DX = 0.0 ! ! A454 A(27,30,36) 112.651 -DE/DX = 0.0 ! ! A455 A(27,30,37) 85.5369 -DE/DX = 0.0 ! ! A456 A(27,30,42) 122.3274 -DE/DX = 0.0 ! ! A457 A(27,30,49) 125.2696 -DE/DX = 0.0 ! ! A458 A(27,30,52) 109.1897 -DE/DX = 0.0 ! ! A459 A(28,30,32) 88.6257 -DE/DX = 0.0 ! ! A460 A(28,30,34) 111.2794 -DE/DX = 0.0 ! ! A461 A(28,30,36) 121.7774 -DE/DX = 0.0 ! ! A462 A(28,30,37) 91.5066 -DE/DX = 0.0 ! ! A463 A(28,30,42) 151.3514 -DE/DX = 0.0 ! ! A464 A(28,30,49) 153.3738 -DE/DX = 0.0 ! ! A465 A(28,30,51) 109.2066 -DE/DX = 0.0 ! ! A466 A(28,30,52) 116.4199 -DE/DX = 0.0 ! ! A467 A(29,30,32) 85.0465 -DE/DX = 0.0 ! ! A468 A(29,30,34) 82.3352 -DE/DX = 0.0 ! ! A469 A(29,30,36) 84.5532 -DE/DX = 0.0 ! ! A470 A(29,30,42) 113.6869 -DE/DX = 0.0 ! ! A471 A(29,30,49) 164.6236 -DE/DX = 0.0 ! ! A472 A(29,30,51) 125.2784 -DE/DX = 0.0 ! ! A473 A(29,30,52) 153.3762 -DE/DX = 0.0 ! ! A474 A(32,30,36) 94.4953 -DE/DX = 0.0 ! ! A475 A(32,30,37) 85.5458 -DE/DX = 0.0 ! ! A476 A(32,30,42) 85.5488 -DE/DX = 0.0 ! ! A477 A(32,30,49) 85.0306 -DE/DX = 0.0 ! ! A478 A(32,30,52) 88.5937 -DE/DX = 0.0 ! ! A479 A(34,30,49) 82.3186 -DE/DX = 0.0 ! ! A480 A(34,30,52) 111.2459 -DE/DX = 0.0 ! ! A481 A(36,30,49) 84.5469 -DE/DX = 0.0 ! ! A482 A(36,30,51) 112.6447 -DE/DX = 0.0 ! ! A483 A(36,30,52) 121.7655 -DE/DX = 0.0 ! ! A484 A(37,30,49) 113.6708 -DE/DX = 0.0 ! ! A485 A(37,30,51) 122.314 -DE/DX = 0.0 ! ! A486 A(37,30,52) 151.3242 -DE/DX = 0.0 ! ! A487 A(42,30,51) 85.5301 -DE/DX = 0.0 ! ! A488 A(42,30,52) 91.4836 -DE/DX = 0.0 ! ! A489 A(3,33,29) 100.7939 -DE/DX = 0.0 ! ! A490 A(3,33,34) 95.9343 -DE/DX = 0.0 ! ! A491 A(3,33,35) 146.9185 -DE/DX = 0.0 ! ! A492 A(3,33,37) 144.1854 -DE/DX = 0.0 ! ! A493 A(3,33,38) 107.5091 -DE/DX = 0.0 ! ! A494 A(3,33,39) 121.7222 -DE/DX = 0.0 ! ! A495 A(11,33,27) 91.5634 -DE/DX = 0.0 ! ! A496 A(11,33,29) 134.1922 -DE/DX = 0.0 ! ! A497 A(11,33,31) 113.7545 -DE/DX = 0.0 ! ! A498 A(11,33,35) 135.7115 -DE/DX = 0.0 ! ! A499 A(11,33,37) 93.1699 -DE/DX = 0.0 ! ! A500 A(27,33,35) 97.85 -DE/DX = 0.0 ! ! A501 A(27,33,37) 94.505 -DE/DX = 0.0 ! ! A502 A(27,33,38) 91.5951 -DE/DX = 0.0 ! ! A503 A(27,33,39) 120.01 -DE/DX = 0.0 ! ! A504 A(29,33,34) 77.1561 -DE/DX = 0.0 ! ! A505 A(29,33,38) 102.5648 -DE/DX = 0.0 ! ! A506 A(29,33,39) 118.9675 -DE/DX = 0.0 ! ! A507 A(31,33,34) 100.1358 -DE/DX = 0.0 ! ! A508 A(31,33,35) 99.1798 -DE/DX = 0.0 ! ! A509 A(31,33,37) 121.1343 -DE/DX = 0.0 ! ! A510 A(31,33,38) 129.0745 -DE/DX = 0.0 ! ! A511 A(31,33,39) 157.2429 -DE/DX = 0.0 ! ! A512 A(34,33,35) 86.611 -DE/DX = 0.0 ! ! A513 A(35,33,38) 91.3138 -DE/DX = 0.0 ! ! A514 A(35,33,39) 87.5869 -DE/DX = 0.0 ! ! A515 A(37,33,38) 48.2559 -DE/DX = 0.0 ! ! A516 A(4,34,30) 91.6289 -DE/DX = 0.0 ! ! A517 A(4,34,33) 81.8839 -DE/DX = 0.0 ! ! A518 A(4,34,36) 142.8938 -DE/DX = 0.0 ! ! A519 A(4,34,37) 137.1713 -DE/DX = 0.0 ! ! A520 A(4,34,38) 94.9094 -DE/DX = 0.0 ! ! A521 A(4,34,39) 114.0371 -DE/DX = 0.0 ! ! A522 A(4,34,40) 94.8994 -DE/DX = 0.0 ! ! A523 A(4,34,42) 137.1798 -DE/DX = 0.0 ! ! A524 A(4,34,46) 114.0385 -DE/DX = 0.0 ! ! A525 A(4,34,47) 81.8812 -DE/DX = 0.0 ! ! A526 A(11,34,27) 81.8813 -DE/DX = 0.0 ! ! A527 A(11,34,30) 137.2269 -DE/DX = 0.0 ! ! A528 A(11,34,32) 94.9046 -DE/DX = 0.0 ! ! A529 A(11,34,36) 142.8225 -DE/DX = 0.0 ! ! A530 A(11,34,37) 91.4809 -DE/DX = 0.0 ! ! A531 A(11,34,40) 94.9967 -DE/DX = 0.0 ! ! A532 A(11,34,42) 137.25 -DE/DX = 0.0 ! ! A533 A(11,34,46) 81.9085 -DE/DX = 0.0 ! ! A534 A(11,34,47) 114.1277 -DE/DX = 0.0 ! ! A535 A(11,34,51) 114.09 -DE/DX = 0.0 ! ! A536 A(16,34,27) 114.0911 -DE/DX = 0.0 ! ! A537 A(16,34,30) 137.2272 -DE/DX = 0.0 ! ! A538 A(16,34,32) 94.9002 -DE/DX = 0.0 ! ! A539 A(16,34,33) 114.137 -DE/DX = 0.0 ! ! A540 A(16,34,36) 142.8297 -DE/DX = 0.0 ! ! A541 A(16,34,37) 137.2339 -DE/DX = 0.0 ! ! A542 A(16,34,38) 94.9837 -DE/DX = 0.0 ! ! A543 A(16,34,39) 81.9216 -DE/DX = 0.0 ! ! A544 A(16,34,42) 91.4969 -DE/DX = 0.0 ! ! A545 A(16,34,51) 81.8703 -DE/DX = 0.0 ! ! A546 A(27,34,36) 98.62 -DE/DX = 0.0 ! ! A547 A(27,34,37) 93.7445 -DE/DX = 0.0 ! ! A548 A(27,34,38) 85.7922 -DE/DX = 0.0 ! ! A549 A(27,34,39) 117.7825 -DE/DX = 0.0 ! ! A550 A(27,34,40) 143.5997 -DE/DX = 0.0 ! ! A551 A(27,34,42) 140.8324 -DE/DX = 0.0 ! ! A552 A(27,34,47) 117.7612 -DE/DX = 0.0 ! ! A553 A(30,34,33) 93.7478 -DE/DX = 0.0 ! ! A554 A(30,34,38) 122.5428 -DE/DX = 0.0 ! ! A555 A(30,34,39) 140.8112 -DE/DX = 0.0 ! ! A556 A(30,34,40) 122.5231 -DE/DX = 0.0 ! ! A557 A(30,34,46) 140.8243 -DE/DX = 0.0 ! ! A558 A(30,34,47) 93.7547 -DE/DX = 0.0 ! ! A559 A(32,34,33) 85.7795 -DE/DX = 0.0 ! ! A560 A(32,34,36) 104.9931 -DE/DX = 0.0 ! ! A561 A(32,34,37) 122.57 -DE/DX = 0.0 ! ! A562 A(32,34,38) 113.559 -DE/DX = 0.0 ! ! A563 A(32,34,39) 143.5996 -DE/DX = 0.0 ! ! A564 A(32,34,40) 113.5282 -DE/DX = 0.0 ! ! A565 A(32,34,42) 122.5538 -DE/DX = 0.0 ! ! A566 A(32,34,46) 143.6006 -DE/DX = 0.0 ! ! A567 A(32,34,47) 85.7698 -DE/DX = 0.0 ! ! A568 A(33,34,36) 98.5992 -DE/DX = 0.0 ! ! A569 A(33,34,40) 143.7122 -DE/DX = 0.0 ! ! A570 A(33,34,42) 140.898 -DE/DX = 0.0 ! ! A571 A(33,34,46) 117.8297 -DE/DX = 0.0 ! ! A572 A(33,34,51) 117.7727 -DE/DX = 0.0 ! ! A573 A(36,34,38) 104.9392 -DE/DX = 0.0 ! ! A574 A(36,34,39) 98.6196 -DE/DX = 0.0 ! ! A575 A(36,34,40) 104.9468 -DE/DX = 0.0 ! ! A576 A(36,34,46) 98.629 -DE/DX = 0.0 ! ! A577 A(36,34,47) 98.6171 -DE/DX = 0.0 ! ! A578 A(36,34,51) 98.6294 -DE/DX = 0.0 ! ! A579 A(37,34,38) 53.5977 -DE/DX = 0.0 ! ! A580 A(37,34,40) 122.6394 -DE/DX = 0.0 ! ! A581 A(37,34,46) 93.8105 -DE/DX = 0.0 ! ! A582 A(37,34,47) 140.9105 -DE/DX = 0.0 ! ! A583 A(37,34,51) 140.8597 -DE/DX = 0.0 ! ! A584 A(38,34,40) 113.6561 -DE/DX = 0.0 ! ! A585 A(38,34,42) 122.6247 -DE/DX = 0.0 ! ! A586 A(38,34,46) 85.8298 -DE/DX = 0.0 ! ! A587 A(38,34,47) 143.6858 -DE/DX = 0.0 ! ! A588 A(38,34,51) 143.6254 -DE/DX = 0.0 ! ! A589 A(39,34,40) 85.8701 -DE/DX = 0.0 ! ! A590 A(39,34,42) 93.8283 -DE/DX = 0.0 ! ! A591 A(39,34,47) 117.8418 -DE/DX = 0.0 ! ! A592 A(40,34,42) 53.614 -DE/DX = 0.0 ! ! A593 A(40,34,51) 85.7546 -DE/DX = 0.0 ! ! A594 A(42,34,51) 93.7331 -DE/DX = 0.0 ! ! A595 A(46,34,51) 117.7826 -DE/DX = 0.0 ! ! A596 A(29,37,34) 82.2949 -DE/DX = 0.0 ! ! A597 A(29,37,36) 84.4807 -DE/DX = 0.0 ! ! A598 A(29,37,39) 125.3689 -DE/DX = 0.0 ! ! A599 A(29,37,41) 153.603 -DE/DX = 0.0 ! ! A600 A(29,37,42) 113.5114 -DE/DX = 0.0 ! ! A601 A(30,37,33) 85.5478 -DE/DX = 0.0 ! ! A602 A(30,37,35) 91.5101 -DE/DX = 0.0 ! ! A603 A(30,37,39) 122.2792 -DE/DX = 0.0 ! ! A604 A(30,37,41) 151.134 -DE/DX = 0.0 ! ! A605 A(30,37,43) 113.4521 -DE/DX = 0.0 ! ! A606 A(33,37,36) 112.6043 -DE/DX = 0.0 ! ! A607 A(33,37,41) 109.3762 -DE/DX = 0.0 ! ! A608 A(33,37,42) 122.2579 -DE/DX = 0.0 ! ! A609 A(33,37,43) 125.3671 -DE/DX = 0.0 ! ! A610 A(34,37,35) 111.2767 -DE/DX = 0.0 ! ! A611 A(34,37,41) 111.2156 -DE/DX = 0.0 ! ! A612 A(34,37,43) 82.2112 -DE/DX = 0.0 ! ! A613 A(35,37,36) 121.7117 -DE/DX = 0.0 ! ! A614 A(35,37,39) 109.3372 -DE/DX = 0.0 ! ! A615 A(35,37,41) 116.6317 -DE/DX = 0.0 ! ! A616 A(35,37,42) 151.187 -DE/DX = 0.0 ! ! A617 A(35,37,43) 153.5994 -DE/DX = 0.0 ! ! A618 A(36,37,39) 112.5825 -DE/DX = 0.0 ! ! A619 A(36,37,41) 121.617 -DE/DX = 0.0 ! ! A620 A(36,37,43) 84.3867 -DE/DX = 0.0 ! ! A621 A(39,37,42) 85.535 -DE/DX = 0.0 ! ! A622 A(41,37,42) 91.4515 -DE/DX = 0.0 ! ! A623 A(11,39,37) 93.1339 -DE/DX = 0.0 ! ! A624 A(11,39,41) 135.6614 -DE/DX = 0.0 ! ! A625 A(11,39,43) 134.0786 -DE/DX = 0.0 ! ! A626 A(11,39,45) 113.7609 -DE/DX = 0.0 ! ! A627 A(11,39,46) 91.542 -DE/DX = 0.0 ! ! A628 A(17,39,33) 121.7817 -DE/DX = 0.0 ! ! A629 A(17,39,34) 95.8763 -DE/DX = 0.0 ! ! A630 A(17,39,37) 144.0955 -DE/DX = 0.0 ! ! A631 A(17,39,38) 107.5086 -DE/DX = 0.0 ! ! A632 A(17,39,41) 146.809 -DE/DX = 0.0 ! ! A633 A(17,39,43) 100.7014 -DE/DX = 0.0 ! ! A634 A(33,39,41) 87.5489 -DE/DX = 0.0 ! ! A635 A(33,39,43) 118.8498 -DE/DX = 0.0 ! ! A636 A(33,39,45) 157.1643 -DE/DX = 0.0 ! ! A637 A(33,39,46) 119.9503 -DE/DX = 0.0 ! ! A638 A(34,39,41) 86.5354 -DE/DX = 0.0 ! ! A639 A(34,39,43) 77.0405 -DE/DX = 0.0 ! ! A640 A(34,39,45) 100.0516 -DE/DX = 0.0 ! ! A641 A(37,39,38) 48.2143 -DE/DX = 0.0 ! ! A642 A(37,39,45) 121.0546 -DE/DX = 0.0 ! ! A643 A(37,39,46) 94.4672 -DE/DX = 0.0 ! ! A644 A(38,39,41) 91.2488 -DE/DX = 0.0 ! ! A645 A(38,39,43) 102.4342 -DE/DX = 0.0 ! ! A646 A(38,39,45) 128.9907 -DE/DX = 0.0 ! ! A647 A(38,39,46) 91.5415 -DE/DX = 0.0 ! ! A648 A(41,39,45) 99.1135 -DE/DX = 0.0 ! ! A649 A(41,39,46) 97.7773 -DE/DX = 0.0 ! ! A650 A(43,39,45) 56.0995 -DE/DX = 0.0 ! ! A651 A(30,42,43) 113.4663 -DE/DX = 0.0 ! ! A652 A(30,42,44) 151.1339 -DE/DX = 0.0 ! ! A653 A(30,42,46) 122.2513 -DE/DX = 0.0 ! ! A654 A(30,42,47) 85.5659 -DE/DX = 0.0 ! ! A655 A(30,42,48) 91.5576 -DE/DX = 0.0 ! ! A656 A(34,42,43) 82.2105 -DE/DX = 0.0 ! ! A657 A(34,42,44) 111.1963 -DE/DX = 0.0 ! ! A658 A(34,42,48) 111.3184 -DE/DX = 0.0 ! ! A659 A(34,42,49) 82.3088 -DE/DX = 0.0 ! ! A660 A(36,42,43) 84.3883 -DE/DX = 0.0 ! ! A661 A(36,42,44) 121.6074 -DE/DX = 0.0 ! ! A662 A(36,42,46) 112.543 -DE/DX = 0.0 ! ! A663 A(36,42,47) 112.6266 -DE/DX = 0.0 ! ! A664 A(36,42,48) 121.7715 -DE/DX = 0.0 ! ! A665 A(36,42,49) 84.5174 -DE/DX = 0.0 ! ! A666 A(37,42,44) 91.4327 -DE/DX = 0.0 ! ! A667 A(37,42,46) 85.4905 -DE/DX = 0.0 ! ! A668 A(37,42,47) 122.2654 -DE/DX = 0.0 ! ! A669 A(37,42,48) 151.2538 -DE/DX = 0.0 ! ! A670 A(37,42,49) 113.5511 -DE/DX = 0.0 ! ! A671 A(43,42,47) 125.3402 -DE/DX = 0.0 ! ! A672 A(43,42,48) 153.5403 -DE/DX = 0.0 ! ! A673 A(44,42,47) 109.3426 -DE/DX = 0.0 ! ! A674 A(44,42,48) 116.5817 -DE/DX = 0.0 ! ! A675 A(44,42,49) 153.5719 -DE/DX = 0.0 ! ! A676 A(46,42,48) 109.3317 -DE/DX = 0.0 ! ! A677 A(46,42,49) 125.3462 -DE/DX = 0.0 ! ! A678 A(37,43,44) 112.298 -DE/DX = 0.0 ! ! A679 A(37,43,46) 105.1665 -DE/DX = 0.0 ! ! A680 A(39,43,42) 105.1975 -DE/DX = 0.0 ! ! A681 A(39,43,44) 126.0046 -DE/DX = 0.0 ! ! A682 A(41,43,42) 112.3073 -DE/DX = 0.0 ! ! A683 A(41,43,44) 151.8875 -DE/DX = 0.0 ! ! A684 A(41,43,46) 125.9756 -DE/DX = 0.0 ! ! A685 A(16,46,39) 91.597 -DE/DX = 0.0 ! ! A686 A(16,46,42) 93.1521 -DE/DX = 0.0 ! ! A687 A(16,46,43) 134.145 -DE/DX = 0.0 ! ! A688 A(16,46,44) 135.6639 -DE/DX = 0.0 ! ! A689 A(16,46,45) 113.8036 -DE/DX = 0.0 ! ! A690 A(17,46,34) 95.9326 -DE/DX = 0.0 ! ! A691 A(17,46,40) 107.5678 -DE/DX = 0.0 ! ! A692 A(17,46,42) 144.1657 -DE/DX = 0.0 ! ! A693 A(17,46,43) 100.7528 -DE/DX = 0.0 ! ! A694 A(17,46,44) 146.8534 -DE/DX = 0.0 ! ! A695 A(17,46,47) 121.7929 -DE/DX = 0.0 ! ! A696 A(34,46,43) 77.0772 -DE/DX = 0.0 ! ! A697 A(34,46,44) 86.5475 -DE/DX = 0.0 ! ! A698 A(34,46,45) 100.1012 -DE/DX = 0.0 ! ! A699 A(39,46,40) 91.6278 -DE/DX = 0.0 ! ! A700 A(39,46,42) 94.5073 -DE/DX = 0.0 ! ! A701 A(39,46,44) 97.8038 -DE/DX = 0.0 ! ! A702 A(39,46,47) 120.0206 -DE/DX = 0.0 ! ! A703 A(40,46,42) 48.2192 -DE/DX = 0.0 ! ! A704 A(40,46,43) 102.4889 -DE/DX = 0.0 ! ! A705 A(40,46,44) 91.2427 -DE/DX = 0.0 ! ! A706 A(40,46,45) 129.0796 -DE/DX = 0.0 ! ! A707 A(42,46,45) 121.0852 -DE/DX = 0.0 ! ! A708 A(43,46,45) 56.1146 -DE/DX = 0.0 ! ! A709 A(43,46,47) 118.8849 -DE/DX = 0.0 ! ! A710 A(44,46,45) 99.1286 -DE/DX = 0.0 ! ! A711 A(44,46,47) 87.5417 -DE/DX = 0.0 ! ! A712 A(45,46,47) 157.2346 -DE/DX = 0.0 ! ! A713 A(16,47,42) 93.1586 -DE/DX = 0.0 ! ! A714 A(16,47,48) 135.6725 -DE/DX = 0.0 ! ! A715 A(16,47,49) 134.1687 -DE/DX = 0.0 ! ! A716 A(16,47,50) 113.7746 -DE/DX = 0.0 ! ! A717 A(16,47,51) 91.5567 -DE/DX = 0.0 ! ! A718 A(23,47,34) 95.9328 -DE/DX = 0.0 ! ! A719 A(23,47,40) 107.5064 -DE/DX = 0.0 ! ! A720 A(23,47,42) 144.1596 -DE/DX = 0.0 ! ! A721 A(23,47,46) 121.7149 -DE/DX = 0.0 ! ! A722 A(23,47,48) 146.9345 -DE/DX = 0.0 ! ! A723 A(23,47,49) 100.8048 -DE/DX = 0.0 ! ! A724 A(34,47,48) 86.5883 -DE/DX = 0.0 ! ! A725 A(34,47,49) 77.1354 -DE/DX = 0.0 ! ! A726 A(34,47,50) 100.1298 -DE/DX = 0.0 ! ! A727 A(40,47,42) 48.2444 -DE/DX = 0.0 ! ! A728 A(40,47,48) 91.2772 -DE/DX = 0.0 ! ! A729 A(40,47,49) 102.519 -DE/DX = 0.0 ! ! A730 A(40,47,50) 129.0528 -DE/DX = 0.0 ! ! A731 A(40,47,51) 91.5679 -DE/DX = 0.0 ! ! A732 A(42,47,50) 121.0906 -DE/DX = 0.0 ! ! A733 A(42,47,51) 94.4733 -DE/DX = 0.0 ! ! A734 A(46,47,48) 87.5595 -DE/DX = 0.0 ! ! A735 A(46,47,49) 118.9206 -DE/DX = 0.0 ! ! A736 A(46,47,50) 157.2098 -DE/DX = 0.0 ! ! A737 A(46,47,51) 119.9681 -DE/DX = 0.0 ! ! A738 A(48,47,50) 99.1783 -DE/DX = 0.0 ! ! A739 A(48,47,51) 97.8536 -DE/DX = 0.0 ! ! A740 A(49,47,50) 56.1298 -DE/DX = 0.0 ! ! A741 A(30,49,47) 105.0886 -DE/DX = 0.0 ! ! A742 A(30,49,48) 112.1705 -DE/DX = 0.0 ! ! A743 A(42,49,51) 105.0946 -DE/DX = 0.0 ! ! A744 A(42,49,52) 112.1574 -DE/DX = 0.0 ! ! A745 A(47,49,52) 125.8979 -DE/DX = 0.0 ! ! A746 A(48,49,51) 125.9384 -DE/DX = 0.0 ! ! A747 A(48,49,52) 151.7528 -DE/DX = 0.0 ! ! A748 A(4,51,30) 93.1542 -DE/DX = 0.0 ! ! A749 A(4,51,47) 91.5443 -DE/DX = 0.0 ! ! A750 A(4,51,49) 134.1343 -DE/DX = 0.0 ! ! A751 A(4,51,50) 113.7627 -DE/DX = 0.0 ! ! A752 A(4,51,52) 135.6511 -DE/DX = 0.0 ! ! A753 A(23,51,27) 121.7692 -DE/DX = 0.0 ! ! A754 A(23,51,30) 144.1172 -DE/DX = 0.0 ! ! A755 A(23,51,32) 107.5121 -DE/DX = 0.0 ! ! A756 A(23,51,34) 95.9472 -DE/DX = 0.0 ! ! A757 A(23,51,49) 100.7729 -DE/DX = 0.0 ! ! A758 A(23,51,52) 146.8867 -DE/DX = 0.0 ! ! A759 A(27,51,47) 120.0346 -DE/DX = 0.0 ! ! A760 A(27,51,49) 118.938 -DE/DX = 0.0 ! ! A761 A(27,51,50) 157.2713 -DE/DX = 0.0 ! ! A762 A(27,51,52) 87.5324 -DE/DX = 0.0 ! ! A763 A(30,51,47) 94.4308 -DE/DX = 0.0 ! ! A764 A(30,51,50) 121.0476 -DE/DX = 0.0 ! ! A765 A(32,51,47) 91.6201 -DE/DX = 0.0 ! ! A766 A(32,51,49) 102.57 -DE/DX = 0.0 ! ! A767 A(32,51,50) 129.0933 -DE/DX = 0.0 ! ! A768 A(32,51,52) 91.2694 -DE/DX = 0.0 ! ! A769 A(34,51,49) 77.1398 -DE/DX = 0.0 ! ! A770 A(34,51,50) 100.1485 -DE/DX = 0.0 ! ! A771 A(34,51,52) 86.5216 -DE/DX = 0.0 ! ! A772 A(47,51,52) 97.7819 -DE/DX = 0.0 ! ! A773 A(49,51,50) 56.1071 -DE/DX = 0.0 ! ! A774 A(50,51,52) 99.1413 -DE/DX = 0.0 ! ! A775 L(1,2,27,25,-1) 182.5529 -DE/DX = 0.0 ! ! A776 L(3,31,29,11,-1) 153.1688 -DE/DX = 0.0 ! ! A777 L(4,32,30,23,-1) 179.863 -DE/DX = 0.0 ! ! A778 L(39,34,51,16,-2) 172.7869 -DE/DX = 0.0 ! ! A779 L(29,37,43,36,-2) 190.8524 -DE/DX = 0.0 ! ! A780 L(43,42,49,36,-2) 190.8688 -DE/DX = 0.0 ! ! D1 D(2,1,20,17) 49.6378 -DE/DX = 0.0 ! ! D2 D(2,1,20,18) -0.0024 -DE/DX = 0.0 ! ! D3 D(2,1,20,19) 100.5204 -DE/DX = 0.0 ! ! D4 D(3,1,20,17) 0.0105 -DE/DX = 0.0 ! ! D5 D(3,1,20,18) -49.6297 -DE/DX = 0.0 ! ! D6 D(3,1,20,19) 50.8932 -DE/DX = 0.0 ! ! D7 D(5,1,20,17) -50.8765 -DE/DX = 0.0 ! ! D8 D(5,1,20,18) -100.5167 -DE/DX = 0.0 ! ! D9 D(5,1,20,19) 0.0062 -DE/DX = 0.0 ! ! D10 D(5,1,27,29) 30.3578 -DE/DX = 0.0 ! ! D11 D(5,1,27,30) 137.2793 -DE/DX = 0.0 ! ! D12 D(5,1,27,31) 5.5001 -DE/DX = 0.0 ! ! D13 D(5,1,27,32) 135.0385 -DE/DX = 0.0 ! ! D14 D(5,1,27,33) 43.2833 -DE/DX = 0.0 ! ! D15 D(5,1,27,34) 105.4359 -DE/DX = 0.0 ! ! D16 D(5,1,27,51) 163.4609 -DE/DX = 0.0 ! ! D17 D(6,1,27,29) -115.715 -DE/DX = 0.0 ! ! D18 D(6,1,27,30) -8.7934 -DE/DX = 0.0 ! ! D19 D(6,1,27,31) -140.5726 -DE/DX = 0.0 ! ! D20 D(6,1,27,32) -11.0342 -DE/DX = 0.0 ! ! D21 D(6,1,27,33) -102.7894 -DE/DX = 0.0 ! ! D22 D(6,1,27,34) -40.6368 -DE/DX = 0.0 ! ! D23 D(6,1,27,51) 17.3881 -DE/DX = 0.0 ! ! D24 D(7,1,27,29) -12.9348 -DE/DX = 0.0 ! ! D25 D(7,1,27,30) 93.9868 -DE/DX = 0.0 ! ! D26 D(7,1,27,31) -37.7924 -DE/DX = 0.0 ! ! D27 D(7,1,27,32) 91.746 -DE/DX = 0.0 ! ! D28 D(7,1,27,33) -0.0092 -DE/DX = 0.0 ! ! D29 D(7,1,27,34) 62.1434 -DE/DX = 0.0 ! ! D30 D(7,1,27,51) 120.1683 -DE/DX = 0.0 ! ! D31 D(8,1,27,29) -75.2102 -DE/DX = 0.0 ! ! D32 D(8,1,27,30) 31.7114 -DE/DX = 0.0 ! ! D33 D(8,1,27,31) -100.0679 -DE/DX = 0.0 ! ! D34 D(8,1,27,32) 29.4706 -DE/DX = 0.0 ! ! D35 D(8,1,27,33) -62.2846 -DE/DX = 0.0 ! ! D36 D(8,1,27,34) -0.132 -DE/DX = 0.0 ! ! D37 D(8,1,27,51) 57.8929 -DE/DX = 0.0 ! ! D38 D(25,1,27,29) -133.1177 -DE/DX = 0.0 ! ! D39 D(25,1,27,30) -26.1962 -DE/DX = 0.0 ! ! D40 D(25,1,27,31) -157.9754 -DE/DX = 0.0 ! ! D41 D(25,1,27,32) -28.4369 -DE/DX = 0.0 ! ! D42 D(25,1,27,33) -120.1922 -DE/DX = 0.0 ! ! D43 D(25,1,27,34) -58.0396 -DE/DX = 0.0 ! ! D44 D(25,1,27,51) -0.0146 -DE/DX = 0.0 ! ! D45 D(5,1,3,9) 76.5571 -DE/DX = 0.0 ! ! D46 D(5,1,3,11) 104.5 -DE/DX = 0.0 ! ! D47 D(5,1,3,27) -165.8385 -DE/DX = 0.0 ! ! D48 D(5,1,3,31) -157.0778 -DE/DX = 0.0 ! ! D49 D(5,1,3,33) 127.1484 -DE/DX = 0.0 ! ! D50 D(6,1,3,9) -35.6758 -DE/DX = 0.0 ! ! D51 D(6,1,3,11) -7.733 -DE/DX = 0.0 ! ! D52 D(6,1,3,27) 81.9286 -DE/DX = 0.0 ! ! D53 D(6,1,3,31) 90.6892 -DE/DX = 0.0 ! ! D54 D(6,1,3,33) 14.9154 -DE/DX = 0.0 ! ! D55 D(8,1,3,9) -20.634 -DE/DX = 0.0 ! ! D56 D(8,1,3,11) 7.3088 -DE/DX = 0.0 ! ! D57 D(8,1,3,27) 96.9704 -DE/DX = 0.0 ! ! D58 D(8,1,3,31) 105.731 -DE/DX = 0.0 ! ! D59 D(8,1,3,33) 29.9572 -DE/DX = 0.0 ! ! D60 D(25,1,3,9) -81.4127 -DE/DX = 0.0 ! ! D61 D(25,1,3,11) -53.4698 -DE/DX = 0.0 ! ! D62 D(25,1,3,27) 36.1917 -DE/DX = 0.0 ! ! D63 D(25,1,3,31) 44.9523 -DE/DX = 0.0 ! ! D64 D(25,1,3,33) -30.8214 -DE/DX = 0.0 ! ! D65 D(5,1,4,10) 70.0963 -DE/DX = 0.0 ! ! D66 D(5,1,4,11) 35.7459 -DE/DX = 0.0 ! ! D67 D(5,1,4,16) 86.6586 -DE/DX = 0.0 ! ! D68 D(5,1,4,23) 158.2138 -DE/DX = 0.0 ! ! D69 D(5,1,4,26) -166.2749 -DE/DX = 0.0 ! ! D70 D(5,1,4,27) -52.2259 -DE/DX = 0.0 ! ! D71 D(5,1,4,32) -47.2901 -DE/DX = 0.0 ! ! D72 D(5,1,4,34) 11.0221 -DE/DX = 0.0 ! ! D73 D(5,1,4,51) -127.8662 -DE/DX = 0.0 ! ! D74 D(6,1,4,10) -64.478 -DE/DX = 0.0 ! ! D75 D(6,1,4,11) -98.8284 -DE/DX = 0.0 ! ! D76 D(6,1,4,16) -47.9157 -DE/DX = 0.0 ! ! D77 D(6,1,4,23) 23.6395 -DE/DX = 0.0 ! ! D78 D(6,1,4,26) 59.1508 -DE/DX = 0.0 ! ! D79 D(6,1,4,27) 173.1998 -DE/DX = 0.0 ! ! D80 D(6,1,4,32) 178.1356 -DE/DX = 0.0 ! ! D81 D(6,1,4,34) -123.5522 -DE/DX = 0.0 ! ! D82 D(6,1,4,51) 97.5595 -DE/DX = 0.0 ! ! D83 D(7,1,4,10) 34.3345 -DE/DX = 0.0 ! ! D84 D(7,1,4,11) -0.0159 -DE/DX = 0.0 ! ! D85 D(7,1,4,16) 50.8968 -DE/DX = 0.0 ! ! D86 D(7,1,4,23) 122.4521 -DE/DX = 0.0 ! ! D87 D(7,1,4,26) 157.9634 -DE/DX = 0.0 ! ! D88 D(7,1,4,27) -87.9876 -DE/DX = 0.0 ! ! D89 D(7,1,4,32) -83.0519 -DE/DX = 0.0 ! ! D90 D(7,1,4,34) -24.7397 -DE/DX = 0.0 ! ! D91 D(7,1,4,51) -163.628 -DE/DX = 0.0 ! ! D92 D(2,1,7,9) 0.0408 -DE/DX = 0.0 ! ! D93 D(2,1,7,11) -46.4217 -DE/DX = 0.0 ! ! D94 D(2,1,7,12) -126.4397 -DE/DX = 0.0 ! ! D95 D(2,1,7,13) -97.0932 -DE/DX = 0.0 ! ! D96 D(4,1,7,9) 46.4818 -DE/DX = 0.0 ! ! D97 D(4,1,7,11) 0.0192 -DE/DX = 0.0 ! ! D98 D(4,1,7,12) -79.9987 -DE/DX = 0.0 ! ! D99 D(4,1,7,13) -50.6523 -DE/DX = 0.0 ! ! D100 D(6,1,7,9) 126.4662 -DE/DX = 0.0 ! ! D101 D(6,1,7,11) 80.0036 -DE/DX = 0.0 ! ! D102 D(6,1,7,12) -0.0144 -DE/DX = 0.0 ! ! D103 D(6,1,7,13) 29.3321 -DE/DX = 0.0 ! ! D104 D(25,1,7,9) 97.1103 -DE/DX = 0.0 ! ! D105 D(25,1,7,11) 50.6477 -DE/DX = 0.0 ! ! D106 D(25,1,7,12) -29.3702 -DE/DX = 0.0 ! ! D107 D(25,1,7,13) -0.0238 -DE/DX = 0.0 ! ! D108 D(2,1,8,10) 8.1883 -DE/DX = 0.0 ! ! D109 D(2,1,8,11) 44.3188 -DE/DX = 0.0 ! ! D110 D(2,1,8,12) 109.0347 -DE/DX = 0.0 ! ! D111 D(2,1,8,13) 80.5691 -DE/DX = 0.0 ! ! D112 D(2,1,8,14) -84.6591 -DE/DX = 0.0 ! ! D113 D(2,1,8,16) -8.7584 -DE/DX = 0.0 ! ! D114 D(2,1,8,21) -64.243 -DE/DX = 0.0 ! ! D115 D(3,1,8,10) -43.5003 -DE/DX = 0.0 ! ! D116 D(3,1,8,11) -7.3699 -DE/DX = 0.0 ! ! D117 D(3,1,8,12) 57.3461 -DE/DX = 0.0 ! ! D118 D(3,1,8,13) 28.8804 -DE/DX = 0.0 ! ! D119 D(3,1,8,14) -136.3478 -DE/DX = 0.0 ! ! D120 D(3,1,8,16) -60.447 -DE/DX = 0.0 ! ! D121 D(3,1,8,21) -115.9316 -DE/DX = 0.0 ! ! D122 D(5,1,8,10) -96.0661 -DE/DX = 0.0 ! ! D123 D(5,1,8,11) -59.9357 -DE/DX = 0.0 ! ! D124 D(5,1,8,12) 4.7802 -DE/DX = 0.0 ! ! D125 D(5,1,8,13) -23.6854 -DE/DX = 0.0 ! ! D126 D(5,1,8,14) 171.0864 -DE/DX = 0.0 ! ! D127 D(5,1,8,16) -113.0129 -DE/DX = 0.0 ! ! D128 D(5,1,8,21) -168.4974 -DE/DX = 0.0 ! ! D129 D(2,1,25,21) 104.1186 -DE/DX = 0.0 ! ! D130 D(2,1,25,23) 33.5469 -DE/DX = 0.0 ! ! D131 D(2,1,25,24) 114.9945 -DE/DX = 0.0 ! ! D132 D(2,1,25,26) 0.0237 -DE/DX = 0.0 ! ! D133 D(3,1,25,21) 70.601 -DE/DX = 0.0 ! ! D134 D(3,1,25,23) 0.0293 -DE/DX = 0.0 ! ! D135 D(3,1,25,24) 81.4769 -DE/DX = 0.0 ! ! D136 D(3,1,25,26) -33.4939 -DE/DX = 0.0 ! ! D137 D(5,1,25,21) -10.8309 -DE/DX = 0.0 ! ! D138 D(5,1,25,23) -81.4026 -DE/DX = 0.0 ! ! D139 D(5,1,25,24) 0.045 -DE/DX = 0.0 ! ! D140 D(5,1,25,26) -114.9258 -DE/DX = 0.0 ! ! D141 D(7,1,25,21) 0.016 -DE/DX = 0.0 ! ! D142 D(7,1,25,23) -70.5557 -DE/DX = 0.0 ! ! D143 D(7,1,25,24) 10.8919 -DE/DX = 0.0 ! ! D144 D(7,1,25,26) -104.0789 -DE/DX = 0.0 ! ! D145 D(1,2,3,4) 82.1431 -DE/DX = 0.0 ! ! D146 D(1,2,3,27) 166.5791 -DE/DX = 0.0 ! ! D147 D(1,2,4,27) -161.1559 -DE/DX = 0.0 ! ! D148 D(7,3,4,8) 6.7152 -DE/DX = 0.0 ! ! D149 D(7,3,4,10) -29.75 -DE/DX = 0.0 ! ! D150 D(7,3,4,16) -46.0446 -DE/DX = 0.0 ! ! D151 D(7,3,4,25) 58.818 -DE/DX = 0.0 ! ! D152 D(7,3,4,26) 121.7064 -DE/DX = 0.0 ! ! D153 D(7,3,4,32) -137.0686 -DE/DX = 0.0 ! ! D154 D(7,3,4,34) -100.5529 -DE/DX = 0.0 ! ! D155 D(7,3,4,51) -163.6283 -DE/DX = 0.0 ! ! D156 D(9,3,4,8) 55.7511 -DE/DX = 0.0 ! ! D157 D(9,3,4,10) 19.2859 -DE/DX = 0.0 ! ! D158 D(9,3,4,16) 2.9913 -DE/DX = 0.0 ! ! D159 D(9,3,4,25) 107.8539 -DE/DX = 0.0 ! ! D160 D(9,3,4,26) 170.7423 -DE/DX = 0.0 ! ! D161 D(9,3,4,32) -88.0327 -DE/DX = 0.0 ! ! D162 D(9,3,4,34) -51.517 -DE/DX = 0.0 ! ! D163 D(9,3,4,51) -114.5924 -DE/DX = 0.0 ! ! D164 D(31,3,4,8) 150.319 -DE/DX = 0.0 ! ! D165 D(31,3,4,10) 113.8539 -DE/DX = 0.0 ! ! D166 D(31,3,4,16) 97.5592 -DE/DX = 0.0 ! ! D167 D(31,3,4,25) -157.5782 -DE/DX = 0.0 ! ! D168 D(31,3,4,26) -94.6898 -DE/DX = 0.0 ! ! D169 D(31,3,4,32) 6.5352 -DE/DX = 0.0 ! ! D170 D(31,3,4,34) 43.0509 -DE/DX = 0.0 ! ! D171 D(31,3,4,51) -20.0245 -DE/DX = 0.0 ! ! D172 D(33,3,4,8) 105.5173 -DE/DX = 0.0 ! ! D173 D(33,3,4,10) 69.0521 -DE/DX = 0.0 ! ! D174 D(33,3,4,16) 52.7575 -DE/DX = 0.0 ! ! D175 D(33,3,4,25) 157.6201 -DE/DX = 0.0 ! ! D176 D(33,3,4,26) -139.4916 -DE/DX = 0.0 ! ! D177 D(33,3,4,32) -38.2665 -DE/DX = 0.0 ! ! D178 D(33,3,4,34) -1.7508 -DE/DX = 0.0 ! ! D179 D(33,3,4,51) -64.8262 -DE/DX = 0.0 ! ! D180 D(2,3,7,5) -76.5965 -DE/DX = 0.0 ! ! D181 D(2,3,7,8) 20.5818 -DE/DX = 0.0 ! ! D182 D(2,3,7,12) 35.6201 -DE/DX = 0.0 ! ! D183 D(2,3,7,13) 81.3203 -DE/DX = 0.0 ! ! D184 D(4,3,7,5) -104.5435 -DE/DX = 0.0 ! ! D185 D(4,3,7,8) -7.3652 -DE/DX = 0.0 ! ! D186 D(4,3,7,12) 7.6731 -DE/DX = 0.0 ! ! D187 D(4,3,7,13) 53.3733 -DE/DX = 0.0 ! ! D188 D(27,3,7,5) -127.1834 -DE/DX = 0.0 ! ! D189 D(27,3,7,8) -30.0051 -DE/DX = 0.0 ! ! D190 D(27,3,7,12) -14.9668 -DE/DX = 0.0 ! ! D191 D(27,3,7,13) 30.7334 -DE/DX = 0.0 ! ! D192 D(31,3,7,5) 157.0561 -DE/DX = 0.0 ! ! D193 D(31,3,7,8) -105.7655 -DE/DX = 0.0 ! ! D194 D(31,3,7,12) -90.7273 -DE/DX = 0.0 ! ! D195 D(31,3,7,13) -45.0271 -DE/DX = 0.0 ! ! D196 D(33,3,7,5) 165.818 -DE/DX = 0.0 ! ! D197 D(33,3,7,8) -97.0036 -DE/DX = 0.0 ! ! D198 D(33,3,7,12) -81.9654 -DE/DX = 0.0 ! ! D199 D(33,3,7,13) -36.2652 -DE/DX = 0.0 ! ! D200 D(1,3,11,8) -6.6585 -DE/DX = 0.0 ! ! D201 D(1,3,11,10) 29.77 -DE/DX = 0.0 ! ! D202 D(1,3,11,13) -58.676 -DE/DX = 0.0 ! ! D203 D(1,3,11,15) -121.6039 -DE/DX = 0.0 ! ! D204 D(1,3,11,16) 46.0677 -DE/DX = 0.0 ! ! D205 D(1,3,11,34) 100.5395 -DE/DX = 0.0 ! ! D206 D(1,3,11,38) 137.0189 -DE/DX = 0.0 ! ! D207 D(1,3,11,39) 163.5987 -DE/DX = 0.0 ! ! D208 D(2,3,11,8) -55.7022 -DE/DX = 0.0 ! ! D209 D(2,3,11,10) -19.2737 -DE/DX = 0.0 ! ! D210 D(2,3,11,13) -107.7197 -DE/DX = 0.0 ! ! D211 D(2,3,11,15) -170.6476 -DE/DX = 0.0 ! ! D212 D(2,3,11,16) -2.976 -DE/DX = 0.0 ! ! D213 D(2,3,11,34) 51.4958 -DE/DX = 0.0 ! ! D214 D(2,3,11,38) 87.9752 -DE/DX = 0.0 ! ! D215 D(2,3,11,39) 114.555 -DE/DX = 0.0 ! ! D216 D(27,3,11,8) -105.4738 -DE/DX = 0.0 ! ! D217 D(27,3,11,10) -69.0453 -DE/DX = 0.0 ! ! D218 D(27,3,11,13) -157.4912 -DE/DX = 0.0 ! ! D219 D(27,3,11,15) 139.5808 -DE/DX = 0.0 ! ! D220 D(27,3,11,16) -52.7476 -DE/DX = 0.0 ! ! D221 D(27,3,11,34) 1.7242 -DE/DX = 0.0 ! ! D222 D(27,3,11,38) 38.2036 -DE/DX = 0.0 ! ! D223 D(27,3,11,39) 64.7834 -DE/DX = 0.0 ! ! D224 D(31,3,11,8) -150.2875 -DE/DX = 0.0 ! ! D225 D(31,3,11,10) -113.859 -DE/DX = 0.0 ! ! D226 D(31,3,11,13) 157.6951 -DE/DX = 0.0 ! ! D227 D(31,3,11,15) 94.7671 -DE/DX = 0.0 ! ! D228 D(31,3,11,16) -97.5613 -DE/DX = 0.0 ! ! D229 D(31,3,11,34) -43.0895 -DE/DX = 0.0 ! ! D230 D(31,3,11,38) -6.6101 -DE/DX = 0.0 ! ! D231 D(31,3,11,39) 19.9697 -DE/DX = 0.0 ! ! D232 D(1,3,17,18) 48.6475 -DE/DX = 0.0 ! ! D233 D(1,3,17,20) 0.0098 -DE/DX = 0.0 ! ! D234 D(1,3,17,45) 143.5429 -DE/DX = 0.0 ! ! D235 D(1,3,17,46) 98.6438 -DE/DX = 0.0 ! ! D236 D(2,3,17,18) 0.0081 -DE/DX = 0.0 ! ! D237 D(2,3,17,20) -48.6297 -DE/DX = 0.0 ! ! D238 D(2,3,17,45) 94.9034 -DE/DX = 0.0 ! ! D239 D(2,3,17,46) 50.0043 -DE/DX = 0.0 ! ! D240 D(27,3,17,18) -50.0193 -DE/DX = 0.0 ! ! D241 D(27,3,17,20) -98.6571 -DE/DX = 0.0 ! ! D242 D(27,3,17,45) 44.8761 -DE/DX = 0.0 ! ! D243 D(27,3,17,46) -0.023 -DE/DX = 0.0 ! ! D244 D(31,3,17,18) -94.8461 -DE/DX = 0.0 ! ! D245 D(31,3,17,20) -143.4839 -DE/DX = 0.0 ! ! D246 D(31,3,17,45) 0.0492 -DE/DX = 0.0 ! ! D247 D(31,3,17,46) -44.8499 -DE/DX = 0.0 ! ! D248 D(7,3,23,21) 0.0015 -DE/DX = 0.0 ! ! D249 D(7,3,23,22) -48.6302 -DE/DX = 0.0 ! ! D250 D(7,3,23,47) -98.6453 -DE/DX = 0.0 ! ! D251 D(7,3,23,50) -143.4726 -DE/DX = 0.0 ! ! D252 D(9,3,23,21) 48.6274 -DE/DX = 0.0 ! ! D253 D(9,3,23,22) -0.0042 -DE/DX = 0.0 ! ! D254 D(9,3,23,47) -50.0194 -DE/DX = 0.0 ! ! D255 D(9,3,23,50) -94.8467 -DE/DX = 0.0 ! ! D256 D(31,3,23,21) 143.4779 -DE/DX = 0.0 ! ! D257 D(31,3,23,22) 94.8463 -DE/DX = 0.0 ! ! D258 D(31,3,23,47) 44.8311 -DE/DX = 0.0 ! ! D259 D(31,3,23,50) 0.0038 -DE/DX = 0.0 ! ! D260 D(33,3,23,21) 98.652 -DE/DX = 0.0 ! ! D261 D(33,3,23,22) 50.0204 -DE/DX = 0.0 ! ! D262 D(33,3,23,47) 0.0052 -DE/DX = 0.0 ! ! D263 D(33,3,23,50) -44.8221 -DE/DX = 0.0 ! ! D264 D(1,3,27,28) 178.2258 -DE/DX = 0.0 ! ! D265 D(1,3,27,29) -167.0278 -DE/DX = 0.0 ! ! D266 D(1,3,27,30) -101.0378 -DE/DX = 0.0 ! ! D267 D(1,3,27,32) -60.0276 -DE/DX = 0.0 ! ! D268 D(1,3,27,34) -89.0259 -DE/DX = 0.0 ! ! D269 D(1,3,27,51) -32.8302 -DE/DX = 0.0 ! ! D270 D(7,3,27,28) -120.0979 -DE/DX = 0.0 ! ! D271 D(7,3,27,29) -105.3514 -DE/DX = 0.0 ! ! D272 D(7,3,27,30) -39.3615 -DE/DX = 0.0 ! ! D273 D(7,3,27,32) 1.6488 -DE/DX = 0.0 ! ! D274 D(7,3,27,34) -27.3496 -DE/DX = 0.0 ! ! D275 D(7,3,27,51) 28.8462 -DE/DX = 0.0 ! ! D276 D(9,3,27,28) -66.4782 -DE/DX = 0.0 ! ! D277 D(9,3,27,29) -51.7318 -DE/DX = 0.0 ! ! D278 D(9,3,27,30) 14.2582 -DE/DX = 0.0 ! ! D279 D(9,3,27,32) 55.2685 -DE/DX = 0.0 ! ! D280 D(9,3,27,34) 26.2701 -DE/DX = 0.0 ! ! D281 D(9,3,27,51) 82.4658 -DE/DX = 0.0 ! ! D282 D(11,3,27,28) -94.3576 -DE/DX = 0.0 ! ! D283 D(11,3,27,29) -79.6112 -DE/DX = 0.0 ! ! D284 D(11,3,27,30) -13.6212 -DE/DX = 0.0 ! ! D285 D(11,3,27,32) 27.389 -DE/DX = 0.0 ! ! D286 D(11,3,27,34) -1.6093 -DE/DX = 0.0 ! ! D287 D(11,3,27,51) 54.5864 -DE/DX = 0.0 ! ! D288 D(1,3,29,28) 26.8952 -DE/DX = 0.0 ! ! D289 D(1,3,29,30) -12.8793 -DE/DX = 0.0 ! ! D290 D(1,3,29,35) -125.8068 -DE/DX = 0.0 ! ! D291 D(1,3,29,37) -86.0488 -DE/DX = 0.0 ! ! D292 D(2,3,29,28) 10.6527 -DE/DX = 0.0 ! ! D293 D(2,3,29,30) -29.1218 -DE/DX = 0.0 ! ! D294 D(2,3,29,35) -142.0493 -DE/DX = 0.0 ! ! D295 D(2,3,29,37) -102.2913 -DE/DX = 0.0 ! ! D296 D(4,3,29,28) 45.7377 -DE/DX = 0.0 ! ! D297 D(4,3,29,30) 5.9632 -DE/DX = 0.0 ! ! D298 D(4,3,29,35) -106.9643 -DE/DX = 0.0 ! ! D299 D(4,3,29,37) -67.2063 -DE/DX = 0.0 ! ! D300 D(7,3,29,28) 125.7655 -DE/DX = 0.0 ! ! D301 D(7,3,29,30) 85.991 -DE/DX = 0.0 ! ! D302 D(7,3,29,35) -26.9365 -DE/DX = 0.0 ! ! D303 D(7,3,29,37) 12.8215 -DE/DX = 0.0 ! ! D304 D(9,3,29,28) 142.0147 -DE/DX = 0.0 ! ! D305 D(9,3,29,30) 102.2402 -DE/DX = 0.0 ! ! D306 D(9,3,29,35) -10.6873 -DE/DX = 0.0 ! ! D307 D(9,3,29,37) 29.0707 -DE/DX = 0.0 ! ! D308 D(11,3,29,28) 106.9379 -DE/DX = 0.0 ! ! D309 D(11,3,29,30) 67.1634 -DE/DX = 0.0 ! ! D310 D(11,3,29,35) -45.7641 -DE/DX = 0.0 ! ! D311 D(11,3,29,37) -6.0061 -DE/DX = 0.0 ! ! D312 D(1,3,33,29) 105.3824 -DE/DX = 0.0 ! ! D313 D(1,3,33,34) 27.3701 -DE/DX = 0.0 ! ! D314 D(1,3,33,35) 120.2749 -DE/DX = 0.0 ! ! D315 D(1,3,33,37) 39.2781 -DE/DX = 0.0 ! ! D316 D(1,3,33,38) -1.6173 -DE/DX = 0.0 ! ! D317 D(1,3,33,39) -28.8426 -DE/DX = 0.0 ! ! D318 D(2,3,33,29) 51.7649 -DE/DX = 0.0 ! ! D319 D(2,3,33,34) -26.2474 -DE/DX = 0.0 ! ! D320 D(2,3,33,35) 66.6575 -DE/DX = 0.0 ! ! D321 D(2,3,33,37) -14.3394 -DE/DX = 0.0 ! ! D322 D(2,3,33,38) -55.2347 -DE/DX = 0.0 ! ! D323 D(2,3,33,39) -82.4601 -DE/DX = 0.0 ! ! D324 D(4,3,33,29) 79.6458 -DE/DX = 0.0 ! ! D325 D(4,3,33,34) 1.6335 -DE/DX = 0.0 ! ! D326 D(4,3,33,35) 94.5383 -DE/DX = 0.0 ! ! D327 D(4,3,33,37) 13.5415 -DE/DX = 0.0 ! ! D328 D(4,3,33,38) -27.3539 -DE/DX = 0.0 ! ! D329 D(4,3,33,39) -54.5792 -DE/DX = 0.0 ! ! D330 D(7,3,33,29) 167.0377 -DE/DX = 0.0 ! ! D331 D(7,3,33,34) 89.0254 -DE/DX = 0.0 ! ! D332 D(7,3,33,35) -178.0697 -DE/DX = 0.0 ! ! D333 D(7,3,33,37) 100.9334 -DE/DX = 0.0 ! ! D334 D(7,3,33,38) 60.0381 -DE/DX = 0.0 ! ! D335 D(7,3,33,39) 32.8128 -DE/DX = 0.0 ! ! D336 D(9,3,33,29) 177.3873 -DE/DX = 0.0 ! ! D337 D(9,3,33,34) 99.375 -DE/DX = 0.0 ! ! D338 D(9,3,33,35) -167.7201 -DE/DX = 0.0 ! ! D339 D(9,3,33,37) 111.283 -DE/DX = 0.0 ! ! D340 D(9,3,33,38) 70.3877 -DE/DX = 0.0 ! ! D341 D(9,3,33,39) 43.1623 -DE/DX = 0.0 ! ! D342 D(2,4,8,6) 57.7089 -DE/DX = 0.0 ! ! D343 D(2,4,8,7) -36.7245 -DE/DX = 0.0 ! ! D344 D(2,4,8,12) -51.2395 -DE/DX = 0.0 ! ! D345 D(2,4,8,13) -92.8529 -DE/DX = 0.0 ! ! D346 D(2,4,8,14) 166.661 -DE/DX = 0.0 ! ! D347 D(2,4,8,20) -151.7276 -DE/DX = 0.0 ! ! D348 D(2,4,8,21) 152.137 -DE/DX = 0.0 ! ! D349 D(3,4,8,6) 88.6237 -DE/DX = 0.0 ! ! D350 D(3,4,8,7) -5.8097 -DE/DX = 0.0 ! ! D351 D(3,4,8,12) -20.3247 -DE/DX = 0.0 ! ! D352 D(3,4,8,13) -61.9382 -DE/DX = 0.0 ! ! D353 D(3,4,8,14) -162.4243 -DE/DX = 0.0 ! ! D354 D(3,4,8,20) -120.8128 -DE/DX = 0.0 ! ! D355 D(3,4,8,21) -176.9482 -DE/DX = 0.0 ! ! D356 D(23,4,8,6) -88.6195 -DE/DX = 0.0 ! ! D357 D(23,4,8,7) 176.947 -DE/DX = 0.0 ! ! D358 D(23,4,8,12) 162.4321 -DE/DX = 0.0 ! ! D359 D(23,4,8,13) 120.8186 -DE/DX = 0.0 ! ! D360 D(23,4,8,14) 20.3325 -DE/DX = 0.0 ! ! D361 D(23,4,8,20) 61.9439 -DE/DX = 0.0 ! ! D362 D(23,4,8,21) 5.8085 -DE/DX = 0.0 ! ! D363 D(26,4,8,6) -57.7322 -DE/DX = 0.0 ! ! D364 D(26,4,8,7) -152.1657 -DE/DX = 0.0 ! ! D365 D(26,4,8,12) -166.6807 -DE/DX = 0.0 ! ! D366 D(26,4,8,13) 151.7059 -DE/DX = 0.0 ! ! D367 D(26,4,8,14) 51.2198 -DE/DX = 0.0 ! ! D368 D(26,4,8,20) 92.8312 -DE/DX = 0.0 ! ! D369 D(26,4,8,21) 36.6958 -DE/DX = 0.0 ! ! D370 D(27,4,8,6) 102.6308 -DE/DX = 0.0 ! ! D371 D(27,4,8,7) 8.1973 -DE/DX = 0.0 ! ! D372 D(27,4,8,12) -6.3177 -DE/DX = 0.0 ! ! D373 D(27,4,8,13) -47.9311 -DE/DX = 0.0 ! ! D374 D(27,4,8,14) -148.4172 -DE/DX = 0.0 ! ! D375 D(27,4,8,20) -106.8058 -DE/DX = 0.0 ! ! D376 D(27,4,8,21) -162.9412 -DE/DX = 0.0 ! ! D377 D(32,4,8,6) -179.9803 -DE/DX = 0.0 ! ! D378 D(32,4,8,7) 85.5862 -DE/DX = 0.0 ! ! D379 D(32,4,8,12) 71.0713 -DE/DX = 0.0 ! ! D380 D(32,4,8,13) 29.4578 -DE/DX = 0.0 ! ! D381 D(32,4,8,14) -71.0283 -DE/DX = 0.0 ! ! D382 D(32,4,8,20) -29.4169 -DE/DX = 0.0 ! ! D383 D(32,4,8,21) -85.5522 -DE/DX = 0.0 ! ! D384 D(34,4,8,6) -179.996 -DE/DX = 0.0 ! ! D385 D(34,4,8,7) 85.5706 -DE/DX = 0.0 ! ! D386 D(34,4,8,12) 71.0556 -DE/DX = 0.0 ! ! D387 D(34,4,8,13) 29.4422 -DE/DX = 0.0 ! ! D388 D(34,4,8,14) -71.0439 -DE/DX = 0.0 ! ! D389 D(34,4,8,20) -29.4325 -DE/DX = 0.0 ! ! D390 D(34,4,8,21) -85.5679 -DE/DX = 0.0 ! ! D391 D(51,4,8,6) -102.6274 -DE/DX = 0.0 ! ! D392 D(51,4,8,7) 162.9392 -DE/DX = 0.0 ! ! D393 D(51,4,8,12) 148.4242 -DE/DX = 0.0 ! ! D394 D(51,4,8,13) 106.8108 -DE/DX = 0.0 ! ! D395 D(51,4,8,14) 6.3247 -DE/DX = 0.0 ! ! D396 D(51,4,8,20) 47.9361 -DE/DX = 0.0 ! ! D397 D(51,4,8,21) -8.1993 -DE/DX = 0.0 ! ! D398 D(1,4,11,7) 0.0165 -DE/DX = 0.0 ! ! D399 D(1,4,11,9) -46.8215 -DE/DX = 0.0 ! ! D400 D(1,4,11,13) 66.3233 -DE/DX = 0.0 ! ! D401 D(1,4,11,15) 120.2168 -DE/DX = 0.0 ! ! D402 D(1,4,11,17) 125.9927 -DE/DX = 0.0 ! ! D403 D(1,4,11,33) -95.5386 -DE/DX = 0.0 ! ! D404 D(1,4,11,38) -141.0157 -DE/DX = 0.0 ! ! D405 D(1,4,11,39) -168.8696 -DE/DX = 0.0 ! ! D406 D(2,4,11,7) 46.8312 -DE/DX = 0.0 ! ! D407 D(2,4,11,9) -0.0068 -DE/DX = 0.0 ! ! D408 D(2,4,11,13) 113.1381 -DE/DX = 0.0 ! ! D409 D(2,4,11,15) 167.0315 -DE/DX = 0.0 ! ! D410 D(2,4,11,17) 172.8074 -DE/DX = 0.0 ! ! D411 D(2,4,11,33) -48.7238 -DE/DX = 0.0 ! ! D412 D(2,4,11,38) -94.2009 -DE/DX = 0.0 ! ! D413 D(2,4,11,39) -122.0549 -DE/DX = 0.0 ! ! D414 D(23,4,11,7) -125.9611 -DE/DX = 0.0 ! ! D415 D(23,4,11,9) -172.7991 -DE/DX = 0.0 ! ! D416 D(23,4,11,13) -59.6542 -DE/DX = 0.0 ! ! D417 D(23,4,11,15) -5.7608 -DE/DX = 0.0 ! ! D418 D(23,4,11,17) 0.0151 -DE/DX = 0.0 ! ! D419 D(23,4,11,33) 138.4839 -DE/DX = 0.0 ! ! D420 D(23,4,11,38) 93.0067 -DE/DX = 0.0 ! ! D421 D(23,4,11,39) 65.1528 -DE/DX = 0.0 ! ! D422 D(25,4,11,7) -66.209 -DE/DX = 0.0 ! ! D423 D(25,4,11,9) -113.0469 -DE/DX = 0.0 ! ! D424 D(25,4,11,13) 0.0979 -DE/DX = 0.0 ! ! D425 D(25,4,11,15) 53.9914 -DE/DX = 0.0 ! ! D426 D(25,4,11,17) 59.7673 -DE/DX = 0.0 ! ! D427 D(25,4,11,33) -161.764 -DE/DX = 0.0 ! ! D428 D(25,4,11,38) 152.7589 -DE/DX = 0.0 ! ! D429 D(25,4,11,39) 124.905 -DE/DX = 0.0 ! ! D430 D(26,4,11,7) -120.2166 -DE/DX = 0.0 ! ! D431 D(26,4,11,9) -167.0546 -DE/DX = 0.0 ! ! D432 D(26,4,11,13) -53.9097 -DE/DX = 0.0 ! ! D433 D(26,4,11,15) -0.0163 -DE/DX = 0.0 ! ! D434 D(26,4,11,17) 5.7596 -DE/DX = 0.0 ! ! D435 D(26,4,11,33) 144.2284 -DE/DX = 0.0 ! ! D436 D(26,4,11,38) 98.7512 -DE/DX = 0.0 ! ! D437 D(26,4,11,39) 70.8973 -DE/DX = 0.0 ! ! D438 D(27,4,11,7) 95.5406 -DE/DX = 0.0 ! ! D439 D(27,4,11,9) 48.7026 -DE/DX = 0.0 ! ! D440 D(27,4,11,13) 161.8475 -DE/DX = 0.0 ! ! D441 D(27,4,11,15) -144.2591 -DE/DX = 0.0 ! ! D442 D(27,4,11,17) -138.4832 -DE/DX = 0.0 ! ! D443 D(27,4,11,33) -0.0144 -DE/DX = 0.0 ! ! D444 D(27,4,11,38) -45.4915 -DE/DX = 0.0 ! ! D445 D(27,4,11,39) -73.3455 -DE/DX = 0.0 ! ! D446 D(32,4,11,7) 140.983 -DE/DX = 0.0 ! ! D447 D(32,4,11,9) 94.145 -DE/DX = 0.0 ! ! D448 D(32,4,11,13) -152.7101 -DE/DX = 0.0 ! ! D449 D(32,4,11,15) -98.8166 -DE/DX = 0.0 ! ! D450 D(32,4,11,17) -93.0407 -DE/DX = 0.0 ! ! D451 D(32,4,11,33) 45.428 -DE/DX = 0.0 ! ! D452 D(32,4,11,38) -0.0491 -DE/DX = 0.0 ! ! D453 D(32,4,11,39) -27.903 -DE/DX = 0.0 ! ! D454 D(51,4,11,7) 168.7725 -DE/DX = 0.0 ! ! D455 D(51,4,11,9) 121.9346 -DE/DX = 0.0 ! ! D456 D(51,4,11,13) -124.9206 -DE/DX = 0.0 ! ! D457 D(51,4,11,15) -71.0271 -DE/DX = 0.0 ! ! D458 D(51,4,11,17) -65.2512 -DE/DX = 0.0 ! ! D459 D(51,4,11,33) 73.2175 -DE/DX = 0.0 ! ! D460 D(51,4,11,38) 27.7404 -DE/DX = 0.0 ! ! D461 D(51,4,11,39) -0.1135 -DE/DX = 0.0 ! ! D462 D(1,4,16,17) -59.7634 -DE/DX = 0.0 ! ! D463 D(1,4,16,18) -54.0157 -DE/DX = 0.0 ! ! D464 D(1,4,16,20) -0.0902 -DE/DX = 0.0 ! ! D465 D(1,4,16,21) 66.2077 -DE/DX = 0.0 ! ! D466 D(1,4,16,22) 113.0393 -DE/DX = 0.0 ! ! D467 D(1,4,16,40) -152.7803 -DE/DX = 0.0 ! ! D468 D(1,4,16,46) -124.8828 -DE/DX = 0.0 ! ! D469 D(1,4,16,47) 161.7454 -DE/DX = 0.0 ! ! D470 D(2,4,16,17) -5.8142 -DE/DX = 0.0 ! ! D471 D(2,4,16,18) -0.0665 -DE/DX = 0.0 ! ! D472 D(2,4,16,20) 53.859 -DE/DX = 0.0 ! ! D473 D(2,4,16,21) 120.1569 -DE/DX = 0.0 ! ! D474 D(2,4,16,22) 166.9885 -DE/DX = 0.0 ! ! D475 D(2,4,16,40) -98.8311 -DE/DX = 0.0 ! ! D476 D(2,4,16,46) -70.9336 -DE/DX = 0.0 ! ! D477 D(2,4,16,47) -144.3054 -DE/DX = 0.0 ! ! D478 D(3,4,16,17) -0.0046 -DE/DX = 0.0 ! ! D479 D(3,4,16,18) 5.7431 -DE/DX = 0.0 ! ! D480 D(3,4,16,20) 59.6685 -DE/DX = 0.0 ! ! D481 D(3,4,16,21) 125.9664 -DE/DX = 0.0 ! ! D482 D(3,4,16,22) 172.7981 -DE/DX = 0.0 ! ! D483 D(3,4,16,40) -93.0216 -DE/DX = 0.0 ! ! D484 D(3,4,16,46) -65.1241 -DE/DX = 0.0 ! ! D485 D(3,4,16,47) -138.4958 -DE/DX = 0.0 ! ! D486 D(25,4,16,17) -125.996 -DE/DX = 0.0 ! ! D487 D(25,4,16,18) -120.2483 -DE/DX = 0.0 ! ! D488 D(25,4,16,20) -66.3228 -DE/DX = 0.0 ! ! D489 D(25,4,16,21) -0.0249 -DE/DX = 0.0 ! ! D490 D(25,4,16,22) 46.8067 -DE/DX = 0.0 ! ! D491 D(25,4,16,40) 140.9871 -DE/DX = 0.0 ! ! D492 D(25,4,16,46) 168.8846 -DE/DX = 0.0 ! ! D493 D(25,4,16,47) 95.5128 -DE/DX = 0.0 ! ! D494 D(26,4,16,17) -172.8279 -DE/DX = 0.0 ! ! D495 D(26,4,16,18) -167.0802 -DE/DX = 0.0 ! ! D496 D(26,4,16,20) -113.1548 -DE/DX = 0.0 ! ! D497 D(26,4,16,21) -46.8569 -DE/DX = 0.0 ! ! D498 D(26,4,16,22) -0.0252 -DE/DX = 0.0 ! ! D499 D(26,4,16,40) 94.1551 -DE/DX = 0.0 ! ! D500 D(26,4,16,46) 122.0527 -DE/DX = 0.0 ! ! D501 D(26,4,16,47) 48.6809 -DE/DX = 0.0 ! ! D502 D(27,4,16,17) 65.2804 -DE/DX = 0.0 ! ! D503 D(27,4,16,18) 71.0281 -DE/DX = 0.0 ! ! D504 D(27,4,16,20) 124.9535 -DE/DX = 0.0 ! ! D505 D(27,4,16,21) -168.7486 -DE/DX = 0.0 ! ! D506 D(27,4,16,22) -121.9169 -DE/DX = 0.0 ! ! D507 D(27,4,16,40) -27.7366 -DE/DX = 0.0 ! ! D508 D(27,4,16,46) 0.161 -DE/DX = 0.0 ! ! D509 D(27,4,16,47) -73.2108 -DE/DX = 0.0 ! ! D510 D(32,4,16,17) 93.0569 -DE/DX = 0.0 ! ! D511 D(32,4,16,18) 98.8046 -DE/DX = 0.0 ! ! D512 D(32,4,16,20) 152.73 -DE/DX = 0.0 ! ! D513 D(32,4,16,21) -140.9721 -DE/DX = 0.0 ! ! D514 D(32,4,16,22) -94.1404 -DE/DX = 0.0 ! ! D515 D(32,4,16,40) 0.0399 -DE/DX = 0.0 ! ! D516 D(32,4,16,46) 27.9375 -DE/DX = 0.0 ! ! D517 D(32,4,16,47) -45.4343 -DE/DX = 0.0 ! ! D518 D(51,4,16,17) 138.4975 -DE/DX = 0.0 ! ! D519 D(51,4,16,18) 144.2452 -DE/DX = 0.0 ! ! D520 D(51,4,16,20) -161.8293 -DE/DX = 0.0 ! ! D521 D(51,4,16,21) -95.5314 -DE/DX = 0.0 ! ! D522 D(51,4,16,22) -48.6998 -DE/DX = 0.0 ! ! D523 D(51,4,16,40) 45.4806 -DE/DX = 0.0 ! ! D524 D(51,4,16,46) 73.3781 -DE/DX = 0.0 ! ! D525 D(51,4,16,47) 0.0063 -DE/DX = 0.0 ! ! D526 D(1,4,23,21) -58.8042 -DE/DX = 0.0 ! ! D527 D(1,4,23,22) -107.8455 -DE/DX = 0.0 ! ! D528 D(1,4,23,47) -157.6024 -DE/DX = 0.0 ! ! D529 D(1,4,23,50) 157.5946 -DE/DX = 0.0 ! ! D530 D(2,4,23,21) -121.6617 -DE/DX = 0.0 ! ! D531 D(2,4,23,22) -170.703 -DE/DX = 0.0 ! ! D532 D(2,4,23,47) 139.5401 -DE/DX = 0.0 ! ! D533 D(2,4,23,50) 94.7371 -DE/DX = 0.0 ! ! D534 D(8,4,23,21) -6.7136 -DE/DX = 0.0 ! ! D535 D(8,4,23,22) -55.755 -DE/DX = 0.0 ! ! D536 D(8,4,23,47) -105.5119 -DE/DX = 0.0 ! ! D537 D(8,4,23,50) -150.3149 -DE/DX = 0.0 ! ! D538 D(10,4,23,21) 29.7518 -DE/DX = 0.0 ! ! D539 D(10,4,23,22) -19.2895 -DE/DX = 0.0 ! ! D540 D(10,4,23,47) -69.0464 -DE/DX = 0.0 ! ! D541 D(10,4,23,50) -113.8494 -DE/DX = 0.0 ! ! D542 D(11,4,23,21) 46.0412 -DE/DX = 0.0 ! ! D543 D(11,4,23,22) -3.0001 -DE/DX = 0.0 ! ! D544 D(11,4,23,47) -52.757 -DE/DX = 0.0 ! ! D545 D(11,4,23,50) -97.56 -DE/DX = 0.0 ! ! D546 D(27,4,23,21) 163.6384 -DE/DX = 0.0 ! ! D547 D(27,4,23,22) 114.5971 -DE/DX = 0.0 ! ! D548 D(27,4,23,47) 64.8402 -DE/DX = 0.0 ! ! D549 D(27,4,23,50) 20.0371 -DE/DX = 0.0 ! ! D550 D(32,4,23,21) 137.0699 -DE/DX = 0.0 ! ! D551 D(32,4,23,22) 88.0286 -DE/DX = 0.0 ! ! D552 D(32,4,23,47) 38.2717 -DE/DX = 0.0 ! ! D553 D(32,4,23,50) -6.5314 -DE/DX = 0.0 ! ! D554 D(34,4,23,21) 100.5541 -DE/DX = 0.0 ! ! D555 D(34,4,23,22) 51.5128 -DE/DX = 0.0 ! ! D556 D(34,4,23,47) 1.7559 -DE/DX = 0.0 ! ! D557 D(34,4,23,50) -43.0471 -DE/DX = 0.0 ! ! D558 D(2,4,25,6) -59.1643 -DE/DX = 0.0 ! ! D559 D(2,4,25,21) -157.9561 -DE/DX = 0.0 ! ! D560 D(2,4,25,24) 166.2885 -DE/DX = 0.0 ! ! D561 D(3,4,25,6) -23.6624 -DE/DX = 0.0 ! ! D562 D(3,4,25,21) -122.4542 -DE/DX = 0.0 ! ! D563 D(3,4,25,24) -158.2096 -DE/DX = 0.0 ! ! D564 D(10,4,25,6) 64.4734 -DE/DX = 0.0 ! ! D565 D(10,4,25,21) -34.3185 -DE/DX = 0.0 ! ! D566 D(10,4,25,24) -70.0739 -DE/DX = 0.0 ! ! D567 D(11,4,25,6) 47.9021 -DE/DX = 0.0 ! ! D568 D(11,4,25,21) -50.8897 -DE/DX = 0.0 ! ! D569 D(11,4,25,24) -86.6451 -DE/DX = 0.0 ! ! D570 D(16,4,25,6) 98.8159 -DE/DX = 0.0 ! ! D571 D(16,4,25,21) 0.0241 -DE/DX = 0.0 ! ! D572 D(16,4,25,24) -35.7313 -DE/DX = 0.0 ! ! D573 D(27,4,25,6) -97.6121 -DE/DX = 0.0 ! ! D574 D(27,4,25,21) 163.5961 -DE/DX = 0.0 ! ! D575 D(27,4,25,24) 127.8407 -DE/DX = 0.0 ! ! D576 D(32,4,25,6) -178.1491 -DE/DX = 0.0 ! ! D577 D(32,4,25,21) 83.0591 -DE/DX = 0.0 ! ! D578 D(32,4,25,24) 47.3037 -DE/DX = 0.0 ! ! D579 D(34,4,25,6) 123.551 -DE/DX = 0.0 ! ! D580 D(34,4,25,21) 24.7591 -DE/DX = 0.0 ! ! D581 D(34,4,25,24) -10.9963 -DE/DX = 0.0 ! ! D582 D(51,4,25,6) -173.2283 -DE/DX = 0.0 ! ! D583 D(51,4,25,21) 87.9798 -DE/DX = 0.0 ! ! D584 D(51,4,25,24) 52.2244 -DE/DX = 0.0 ! ! D585 D(1,4,27,28) -172.355 -DE/DX = 0.0 ! ! D586 D(1,4,27,29) 118.3606 -DE/DX = 0.0 ! ! D587 D(1,4,27,30) 179.3763 -DE/DX = 0.0 ! ! D588 D(1,4,27,31) 53.3288 -DE/DX = 0.0 ! ! D589 D(1,4,27,33) 84.8727 -DE/DX = 0.0 ! ! D590 D(8,4,27,28) 138.1055 -DE/DX = 0.0 ! ! D591 D(8,4,27,29) 68.8211 -DE/DX = 0.0 ! ! D592 D(8,4,27,30) 129.8368 -DE/DX = 0.0 ! ! D593 D(8,4,27,31) 3.7893 -DE/DX = 0.0 ! ! D594 D(8,4,27,33) 35.3332 -DE/DX = 0.0 ! ! D595 D(10,4,27,28) 94.829 -DE/DX = 0.0 ! ! D596 D(10,4,27,29) 25.5446 -DE/DX = 0.0 ! ! D597 D(10,4,27,30) 86.5602 -DE/DX = 0.0 ! ! D598 D(10,4,27,31) -39.4872 -DE/DX = 0.0 ! ! D599 D(10,4,27,33) -7.9434 -DE/DX = 0.0 ! ! D600 D(11,4,27,28) 102.7854 -DE/DX = 0.0 ! ! D601 D(11,4,27,29) 33.501 -DE/DX = 0.0 ! ! D602 D(11,4,27,30) 94.5166 -DE/DX = 0.0 ! ! D603 D(11,4,27,31) -31.5308 -DE/DX = 0.0 ! ! D604 D(11,4,27,33) 0.013 -DE/DX = 0.0 ! ! D605 D(16,4,27,28) 52.8799 -DE/DX = 0.0 ! ! D606 D(16,4,27,29) -16.4045 -DE/DX = 0.0 ! ! D607 D(16,4,27,30) 44.6112 -DE/DX = 0.0 ! ! D608 D(16,4,27,31) -81.4363 -DE/DX = 0.0 ! ! D609 D(16,4,27,33) -49.8924 -DE/DX = 0.0 ! ! D610 D(23,4,27,28) -26.7804 -DE/DX = 0.0 ! ! D611 D(23,4,27,29) -96.0648 -DE/DX = 0.0 ! ! D612 D(23,4,27,30) -35.0491 -DE/DX = 0.0 ! ! D613 D(23,4,27,31) -161.0966 -DE/DX = 0.0 ! ! D614 D(23,4,27,33) -129.5528 -DE/DX = 0.0 ! ! D615 D(25,4,27,28) -106.4899 -DE/DX = 0.0 ! ! D616 D(25,4,27,29) -175.7743 -DE/DX = 0.0 ! ! D617 D(25,4,27,30) -114.7586 -DE/DX = 0.0 ! ! D618 D(25,4,27,31) 119.1939 -DE/DX = 0.0 ! ! D619 D(25,4,27,33) 150.7377 -DE/DX = 0.0 ! ! D620 D(26,4,27,28) -62.1123 -DE/DX = 0.0 ! ! D621 D(26,4,27,29) -131.3967 -DE/DX = 0.0 ! ! D622 D(26,4,27,30) -70.381 -DE/DX = 0.0 ! ! D623 D(26,4,27,31) 163.5715 -DE/DX = 0.0 ! ! D624 D(26,4,27,33) -164.8846 -DE/DX = 0.0 ! ! D625 D(1,4,30,28) -6.901 -DE/DX = 0.0 ! ! D626 D(1,4,30,29) 30.8905 -DE/DX = 0.0 ! ! D627 D(1,4,30,36) 114.7825 -DE/DX = 0.0 ! ! D628 D(1,4,30,37) 84.7109 -DE/DX = 0.0 ! ! D629 D(1,4,30,42) 144.8621 -DE/DX = 0.0 ! ! D630 D(1,4,30,49) -161.3326 -DE/DX = 0.0 ! ! D631 D(1,4,30,52) -123.5487 -DE/DX = 0.0 ! ! D632 D(2,4,30,28) 4.0966 -DE/DX = 0.0 ! ! D633 D(2,4,30,29) 41.8881 -DE/DX = 0.0 ! ! D634 D(2,4,30,36) 125.7801 -DE/DX = 0.0 ! ! D635 D(2,4,30,37) 95.7084 -DE/DX = 0.0 ! ! D636 D(2,4,30,42) 155.8596 -DE/DX = 0.0 ! ! D637 D(2,4,30,49) -150.335 -DE/DX = 0.0 ! ! D638 D(2,4,30,52) -112.5511 -DE/DX = 0.0 ! ! D639 D(3,4,30,28) -31.9745 -DE/DX = 0.0 ! ! D640 D(3,4,30,29) 5.817 -DE/DX = 0.0 ! ! D641 D(3,4,30,36) 89.709 -DE/DX = 0.0 ! ! D642 D(3,4,30,37) 59.6374 -DE/DX = 0.0 ! ! D643 D(3,4,30,42) 119.7886 -DE/DX = 0.0 ! ! D644 D(3,4,30,49) 173.594 -DE/DX = 0.0 ! ! D645 D(3,4,30,52) -148.6221 -DE/DX = 0.0 ! ! D646 D(8,4,30,28) -121.6992 -DE/DX = 0.0 ! ! D647 D(8,4,30,29) -83.9077 -DE/DX = 0.0 ! ! D648 D(8,4,30,36) -0.0157 -DE/DX = 0.0 ! ! D649 D(8,4,30,37) -30.0873 -DE/DX = 0.0 ! ! D650 D(8,4,30,42) 30.0639 -DE/DX = 0.0 ! ! D651 D(8,4,30,49) 83.8693 -DE/DX = 0.0 ! ! D652 D(8,4,30,52) 121.6532 -DE/DX = 0.0 ! ! D653 D(10,4,30,28) -121.695 -DE/DX = 0.0 ! ! D654 D(10,4,30,29) -83.9035 -DE/DX = 0.0 ! ! D655 D(10,4,30,36) -0.0115 -DE/DX = 0.0 ! ! D656 D(10,4,30,37) -30.0831 -DE/DX = 0.0 ! ! D657 D(10,4,30,42) 30.0681 -DE/DX = 0.0 ! ! D658 D(10,4,30,49) 83.8735 -DE/DX = 0.0 ! ! D659 D(10,4,30,52) 121.6574 -DE/DX = 0.0 ! ! D660 D(11,4,30,28) -91.6228 -DE/DX = 0.0 ! ! D661 D(11,4,30,29) -53.8313 -DE/DX = 0.0 ! ! D662 D(11,4,30,36) 30.0607 -DE/DX = 0.0 ! ! D663 D(11,4,30,37) -0.011 -DE/DX = 0.0 ! ! D664 D(11,4,30,42) 60.1402 -DE/DX = 0.0 ! ! D665 D(11,4,30,49) 113.9456 -DE/DX = 0.0 ! ! D666 D(11,4,30,52) 151.7295 -DE/DX = 0.0 ! ! D667 D(16,4,30,28) -151.7552 -DE/DX = 0.0 ! ! D668 D(16,4,30,29) -113.9637 -DE/DX = 0.0 ! ! D669 D(16,4,30,36) -30.0717 -DE/DX = 0.0 ! ! D670 D(16,4,30,37) -60.1433 -DE/DX = 0.0 ! ! D671 D(16,4,30,42) 0.0079 -DE/DX = 0.0 ! ! D672 D(16,4,30,49) 53.8132 -DE/DX = 0.0 ! ! D673 D(16,4,30,52) 91.5972 -DE/DX = 0.0 ! ! D674 D(23,4,30,28) 148.5986 -DE/DX = 0.0 ! ! D675 D(23,4,30,29) -173.6099 -DE/DX = 0.0 ! ! D676 D(23,4,30,36) -89.718 -DE/DX = 0.0 ! ! D677 D(23,4,30,37) -119.7896 -DE/DX = 0.0 ! ! D678 D(23,4,30,42) -59.6384 -DE/DX = 0.0 ! ! D679 D(23,4,30,49) -5.833 -DE/DX = 0.0 ! ! D680 D(23,4,30,52) 31.9509 -DE/DX = 0.0 ! ! D681 D(25,4,30,28) 123.5155 -DE/DX = 0.0 ! ! D682 D(25,4,30,29) 161.307 -DE/DX = 0.0 ! ! D683 D(25,4,30,36) -114.801 -DE/DX = 0.0 ! ! D684 D(25,4,30,37) -144.8726 -DE/DX = 0.0 ! ! D685 D(25,4,30,42) -84.7214 -DE/DX = 0.0 ! ! D686 D(25,4,30,49) -30.916 -DE/DX = 0.0 ! ! D687 D(25,4,30,52) 6.8679 -DE/DX = 0.0 ! ! D688 D(26,4,30,28) 112.5403 -DE/DX = 0.0 ! ! D689 D(26,4,30,29) 150.3318 -DE/DX = 0.0 ! ! D690 D(26,4,30,36) -125.7762 -DE/DX = 0.0 ! ! D691 D(26,4,30,37) -155.8478 -DE/DX = 0.0 ! ! D692 D(26,4,30,42) -95.6966 -DE/DX = 0.0 ! ! D693 D(26,4,30,49) -41.8913 -DE/DX = 0.0 ! ! D694 D(26,4,30,52) -4.1074 -DE/DX = 0.0 ! ! D695 D(1,4,34,30) -114.7844 -DE/DX = 0.0 ! ! D696 D(1,4,34,33) -21.23 -DE/DX = 0.0 ! ! D697 D(1,4,34,36) -114.7749 -DE/DX = 0.0 ! ! D698 D(1,4,34,37) -30.3417 -DE/DX = 0.0 ! ! D699 D(1,4,34,38) 8.0745 -DE/DX = 0.0 ! ! D700 D(1,4,34,39) 34.7224 -DE/DX = 0.0 ! ! D701 D(1,4,34,40) 122.3775 -DE/DX = 0.0 ! ! D702 D(1,4,34,42) 160.7983 -DE/DX = 0.0 ! ! D703 D(1,4,34,46) 95.6899 -DE/DX = 0.0 ! ! D704 D(1,4,34,47) 151.6542 -DE/DX = 0.0 ! ! D705 D(2,4,34,30) -62.3879 -DE/DX = 0.0 ! ! D706 D(2,4,34,33) 31.1666 -DE/DX = 0.0 ! ! D707 D(2,4,34,36) -62.3784 -DE/DX = 0.0 ! ! D708 D(2,4,34,37) 22.0548 -DE/DX = 0.0 ! ! D709 D(2,4,34,38) 60.471 -DE/DX = 0.0 ! ! D710 D(2,4,34,39) 87.1189 -DE/DX = 0.0 ! ! D711 D(2,4,34,40) 174.774 -DE/DX = 0.0 ! ! D712 D(2,4,34,42) -146.8052 -DE/DX = 0.0 ! ! D713 D(2,4,34,46) 148.0864 -DE/DX = 0.0 ! ! D714 D(2,4,34,47) -155.9493 -DE/DX = 0.0 ! ! D715 D(3,4,34,30) -92.0981 -DE/DX = 0.0 ! ! D716 D(3,4,34,33) 1.4563 -DE/DX = 0.0 ! ! D717 D(3,4,34,36) -92.0886 -DE/DX = 0.0 ! ! D718 D(3,4,34,37) -7.6554 -DE/DX = 0.0 ! ! D719 D(3,4,34,38) 30.7608 -DE/DX = 0.0 ! ! D720 D(3,4,34,39) 57.4087 -DE/DX = 0.0 ! ! D721 D(3,4,34,40) 145.0638 -DE/DX = 0.0 ! ! D722 D(3,4,34,42) -176.5155 -DE/DX = 0.0 ! ! D723 D(3,4,34,46) 118.3762 -DE/DX = 0.0 ! ! D724 D(3,4,34,47) 174.3405 -DE/DX = 0.0 ! ! D725 D(8,4,34,30) 179.9942 -DE/DX = 0.0 ! ! D726 D(8,4,34,33) -86.4514 -DE/DX = 0.0 ! ! D727 D(8,4,34,36) -179.9963 -DE/DX = 0.0 ! ! D728 D(8,4,34,37) -95.5631 -DE/DX = 0.0 ! ! D729 D(8,4,34,38) -57.147 -DE/DX = 0.0 ! ! D730 D(8,4,34,39) -30.4991 -DE/DX = 0.0 ! ! D731 D(8,4,34,40) 57.1561 -DE/DX = 0.0 ! ! D732 D(8,4,34,42) 95.5768 -DE/DX = 0.0 ! ! D733 D(8,4,34,46) 30.4684 -DE/DX = 0.0 ! ! D734 D(8,4,34,47) 86.4327 -DE/DX = 0.0 ! ! D735 D(10,4,34,30) 179.9941 -DE/DX = 0.0 ! ! D736 D(10,4,34,33) -86.4515 -DE/DX = 0.0 ! ! D737 D(10,4,34,36) -179.9964 -DE/DX = 0.0 ! ! D738 D(10,4,34,37) -95.5632 -DE/DX = 0.0 ! ! D739 D(10,4,34,38) -57.147 -DE/DX = 0.0 ! ! D740 D(10,4,34,39) -30.4991 -DE/DX = 0.0 ! ! D741 D(10,4,34,40) 57.156 -DE/DX = 0.0 ! ! D742 D(10,4,34,42) 95.5767 -DE/DX = 0.0 ! ! D743 D(10,4,34,46) 30.4684 -DE/DX = 0.0 ! ! D744 D(10,4,34,47) 86.4327 -DE/DX = 0.0 ! ! D745 D(23,4,34,30) 92.1013 -DE/DX = 0.0 ! ! D746 D(23,4,34,33) -174.3442 -DE/DX = 0.0 ! ! D747 D(23,4,34,36) 92.1108 -DE/DX = 0.0 ! ! D748 D(23,4,34,37) 176.544 -DE/DX = 0.0 ! ! D749 D(23,4,34,38) -145.0398 -DE/DX = 0.0 ! ! D750 D(23,4,34,39) -118.3919 -DE/DX = 0.0 ! ! D751 D(23,4,34,40) -30.7368 -DE/DX = 0.0 ! ! D752 D(23,4,34,42) 7.684 -DE/DX = 0.0 ! ! D753 D(23,4,34,46) -57.4244 -DE/DX = 0.0 ! ! D754 D(23,4,34,47) -1.4601 -DE/DX = 0.0 ! ! D755 D(25,4,34,30) 114.7682 -DE/DX = 0.0 ! ! D756 D(25,4,34,33) -151.6774 -DE/DX = 0.0 ! ! D757 D(25,4,34,36) 114.7777 -DE/DX = 0.0 ! ! D758 D(25,4,34,37) -160.7891 -DE/DX = 0.0 ! ! D759 D(25,4,34,38) -122.373 -DE/DX = 0.0 ! ! D760 D(25,4,34,39) -95.7251 -DE/DX = 0.0 ! ! D761 D(25,4,34,40) -8.0699 -DE/DX = 0.0 ! ! D762 D(25,4,34,42) 30.3508 -DE/DX = 0.0 ! ! D763 D(25,4,34,46) -34.7576 -DE/DX = 0.0 ! ! D764 D(25,4,34,47) 21.2067 -DE/DX = 0.0 ! ! D765 D(26,4,34,30) 62.3855 -DE/DX = 0.0 ! ! D766 D(26,4,34,33) 155.9399 -DE/DX = 0.0 ! ! D767 D(26,4,34,36) 62.395 -DE/DX = 0.0 ! ! D768 D(26,4,34,37) 146.8282 -DE/DX = 0.0 ! ! D769 D(26,4,34,38) -174.7556 -DE/DX = 0.0 ! ! D770 D(26,4,34,39) -148.1078 -DE/DX = 0.0 ! ! D771 D(26,4,34,40) -60.4526 -DE/DX = 0.0 ! ! D772 D(26,4,34,42) -22.0319 -DE/DX = 0.0 ! ! D773 D(26,4,34,46) -87.1403 -DE/DX = 0.0 ! ! D774 D(26,4,34,47) -31.176 -DE/DX = 0.0 ! ! D775 D(1,4,51,30) 114.7797 -DE/DX = 0.0 ! ! D776 D(1,4,51,47) -150.6958 -DE/DX = 0.0 ! ! D777 D(1,4,51,49) 175.7872 -DE/DX = 0.0 ! ! D778 D(1,4,51,50) -119.1597 -DE/DX = 0.0 ! ! D779 D(1,4,51,52) 106.5158 -DE/DX = 0.0 ! ! D780 D(2,4,51,30) 70.3967 -DE/DX = 0.0 ! ! D781 D(2,4,51,47) 164.9212 -DE/DX = 0.0 ! ! D782 D(2,4,51,49) 131.4042 -DE/DX = 0.0 ! ! D783 D(2,4,51,50) -163.5427 -DE/DX = 0.0 ! ! D784 D(2,4,51,52) 62.1328 -DE/DX = 0.0 ! ! D785 D(3,4,51,30) 35.0282 -DE/DX = 0.0 ! ! D786 D(3,4,51,47) 129.5527 -DE/DX = 0.0 ! ! D787 D(3,4,51,49) 96.0357 -DE/DX = 0.0 ! ! D788 D(3,4,51,50) 161.0888 -DE/DX = 0.0 ! ! D789 D(3,4,51,52) 26.7643 -DE/DX = 0.0 ! ! D790 D(8,4,51,30) -129.8533 -DE/DX = 0.0 ! ! D791 D(8,4,51,47) -35.3288 -DE/DX = 0.0 ! ! D792 D(8,4,51,49) -68.8457 -DE/DX = 0.0 ! ! D793 D(8,4,51,50) -3.7926 -DE/DX = 0.0 ! ! D794 D(8,4,51,52) -138.1171 -DE/DX = 0.0 ! ! D795 D(10,4,51,30) -86.5914 -DE/DX = 0.0 ! ! D796 D(10,4,51,47) 7.9331 -DE/DX = 0.0 ! ! D797 D(10,4,51,49) -25.5839 -DE/DX = 0.0 ! ! D798 D(10,4,51,50) 39.4692 -DE/DX = 0.0 ! ! D799 D(10,4,51,52) -94.8553 -DE/DX = 0.0 ! ! D800 D(11,4,51,30) -44.642 -DE/DX = 0.0 ! ! D801 D(11,4,51,47) 49.8825 -DE/DX = 0.0 ! ! D802 D(11,4,51,49) 16.3655 -DE/DX = 0.0 ! ! D803 D(11,4,51,50) 81.4186 -DE/DX = 0.0 ! ! D804 D(11,4,51,52) -52.9059 -DE/DX = 0.0 ! ! D805 D(16,4,51,30) -94.5302 -DE/DX = 0.0 ! ! D806 D(16,4,51,47) -0.0057 -DE/DX = 0.0 ! ! D807 D(16,4,51,49) -33.5227 -DE/DX = 0.0 ! ! D808 D(16,4,51,50) 31.5304 -DE/DX = 0.0 ! ! D809 D(16,4,51,52) -102.7941 -DE/DX = 0.0 ! ! D810 D(25,4,51,30) -179.3955 -DE/DX = 0.0 ! ! D811 D(25,4,51,47) -84.871 -DE/DX = 0.0 ! ! D812 D(25,4,51,49) -118.3879 -DE/DX = 0.0 ! ! D813 D(25,4,51,50) -53.3349 -DE/DX = 0.0 ! ! D814 D(25,4,51,52) 172.3407 -DE/DX = 0.0 ! ! D815 D(26,4,51,30) 166.6715 -DE/DX = 0.0 ! ! D816 D(26,4,51,47) -98.804 -DE/DX = 0.0 ! ! D817 D(26,4,51,49) -132.321 -DE/DX = 0.0 ! ! D818 D(26,4,51,50) -67.2679 -DE/DX = 0.0 ! ! D819 D(26,4,51,52) 158.4076 -DE/DX = 0.0 ! ! D820 D(1,6,8,25) -114.8946 -DE/DX = 0.0 ! ! D821 D(3,7,8,4) 7.4314 -DE/DX = 0.0 ! ! D822 D(3,7,8,6) -57.3398 -DE/DX = 0.0 ! ! D823 D(3,7,8,10) 43.587 -DE/DX = 0.0 ! ! D824 D(3,7,8,14) 136.3494 -DE/DX = 0.0 ! ! D825 D(3,7,8,16) 60.4164 -DE/DX = 0.0 ! ! D826 D(3,7,8,20) 115.9234 -DE/DX = 0.0 ! ! D827 D(3,7,8,25) -28.8603 -DE/DX = 0.0 ! ! D828 D(5,7,8,4) 59.9919 -DE/DX = 0.0 ! ! D829 D(5,7,8,6) -4.7793 -DE/DX = 0.0 ! ! D830 D(5,7,8,10) 96.1475 -DE/DX = 0.0 ! ! D831 D(5,7,8,14) -171.0901 -DE/DX = 0.0 ! ! D832 D(5,7,8,16) 112.9769 -DE/DX = 0.0 ! ! D833 D(5,7,8,20) 168.4839 -DE/DX = 0.0 ! ! D834 D(5,7,8,25) 23.7002 -DE/DX = 0.0 ! ! D835 D(9,7,8,4) -44.2298 -DE/DX = 0.0 ! ! D836 D(9,7,8,6) -109.001 -DE/DX = 0.0 ! ! D837 D(9,7,8,10) -8.0742 -DE/DX = 0.0 ! ! D838 D(9,7,8,14) 84.6882 -DE/DX = 0.0 ! ! D839 D(9,7,8,16) 8.7552 -DE/DX = 0.0 ! ! D840 D(9,7,8,20) 64.2622 -DE/DX = 0.0 ! ! D841 D(9,7,8,25) -80.5215 -DE/DX = 0.0 ! ! D842 D(11,7,9,3) 109.8977 -DE/DX = 0.0 ! ! D843 D(1,7,11,4) -0.0159 -DE/DX = 0.0 ! ! D844 D(1,7,11,10) -34.357 -DE/DX = 0.0 ! ! D845 D(1,7,11,15) -157.8524 -DE/DX = 0.0 ! ! D846 D(1,7,11,16) -50.8016 -DE/DX = 0.0 ! ! D847 D(1,7,11,17) -122.2886 -DE/DX = 0.0 ! ! D848 D(1,7,11,33) 87.9546 -DE/DX = 0.0 ! ! D849 D(1,7,11,34) 24.6679 -DE/DX = 0.0 ! ! D850 D(1,7,11,38) 82.9467 -DE/DX = 0.0 ! ! D851 D(1,7,11,39) 163.7609 -DE/DX = 0.0 ! ! D852 D(5,7,11,4) -35.8041 -DE/DX = 0.0 ! ! D853 D(5,7,11,10) -70.1452 -DE/DX = 0.0 ! ! D854 D(5,7,11,15) 166.3594 -DE/DX = 0.0 ! ! D855 D(5,7,11,16) -86.5898 -DE/DX = 0.0 ! ! D856 D(5,7,11,17) -158.0767 -DE/DX = 0.0 ! ! D857 D(5,7,11,33) 52.1665 -DE/DX = 0.0 ! ! D858 D(5,7,11,34) -11.1203 -DE/DX = 0.0 ! ! D859 D(5,7,11,38) 47.1586 -DE/DX = 0.0 ! ! D860 D(5,7,11,39) 127.9727 -DE/DX = 0.0 ! ! D861 D(12,7,11,4) 98.7882 -DE/DX = 0.0 ! ! D862 D(12,7,11,10) 64.4471 -DE/DX = 0.0 ! ! D863 D(12,7,11,15) -59.0483 -DE/DX = 0.0 ! ! D864 D(12,7,11,16) 48.0025 -DE/DX = 0.0 ! ! D865 D(12,7,11,17) -23.4844 -DE/DX = 0.0 ! ! D866 D(12,7,11,33) -173.2412 -DE/DX = 0.0 ! ! D867 D(12,7,11,34) 123.472 -DE/DX = 0.0 ! ! D868 D(12,7,11,38) -178.2491 -DE/DX = 0.0 ! ! D869 D(12,7,11,39) -97.435 -DE/DX = 0.0 ! ! D870 D(1,7,13,15) 104.1654 -DE/DX = 0.0 ! ! D871 D(1,7,13,17) 70.5545 -DE/DX = 0.0 ! ! D872 D(1,7,13,19) -10.7366 -DE/DX = 0.0 ! ! D873 D(1,7,13,20) 0.0314 -DE/DX = 0.0 ! ! D874 D(3,7,13,15) 33.6049 -DE/DX = 0.0 ! ! D875 D(3,7,13,17) -0.006 -DE/DX = 0.0 ! ! D876 D(3,7,13,19) -81.2971 -DE/DX = 0.0 ! ! D877 D(3,7,13,20) -70.5291 -DE/DX = 0.0 ! ! D878 D(5,7,13,15) 115.0441 -DE/DX = 0.0 ! ! D879 D(5,7,13,17) 81.4332 -DE/DX = 0.0 ! ! D880 D(5,7,13,19) 0.1421 -DE/DX = 0.0 ! ! D881 D(5,7,13,20) 10.9101 -DE/DX = 0.0 ! ! D882 D(9,7,13,15) 0.0341 -DE/DX = 0.0 ! ! D883 D(9,7,13,17) -33.5768 -DE/DX = 0.0 ! ! D884 D(9,7,13,19) -114.8679 -DE/DX = 0.0 ! ! D885 D(9,7,13,20) -104.0999 -DE/DX = 0.0 ! ! D886 D(3,7,21,22) 49.6035 -DE/DX = 0.0 ! ! D887 D(3,7,21,23) 0.0016 -DE/DX = 0.0 ! ! D888 D(3,7,21,24) -50.8751 -DE/DX = 0.0 ! ! D889 D(5,7,21,22) 100.4867 -DE/DX = 0.0 ! ! D890 D(5,7,21,23) 50.8848 -DE/DX = 0.0 ! ! D891 D(5,7,21,24) 0.0081 -DE/DX = 0.0 ! ! D892 D(9,7,21,22) 0.0045 -DE/DX = 0.0 ! ! D893 D(9,7,21,23) -49.5975 -DE/DX = 0.0 ! ! D894 D(9,7,21,24) -100.4741 -DE/DX = 0.0 ! ! D895 D(11,8,10,4) -119.8974 -DE/DX = 0.0 ! ! D896 D(16,8,10,4) 119.9125 -DE/DX = 0.0 ! ! D897 D(1,8,11,3) 5.7622 -DE/DX = 0.0 ! ! D898 D(1,8,11,9) 36.645 -DE/DX = 0.0 ! ! D899 D(1,8,11,15) 152.2257 -DE/DX = 0.0 ! ! D900 D(1,8,11,17) -176.8646 -DE/DX = 0.0 ! ! D901 D(1,8,11,33) -8.3174 -DE/DX = 0.0 ! ! D902 D(1,8,11,34) -85.6016 -DE/DX = 0.0 ! ! D903 D(1,8,11,38) -85.6413 -DE/DX = 0.0 ! ! D904 D(1,8,11,39) -162.9173 -DE/DX = 0.0 ! ! D905 D(6,8,11,3) 20.2496 -DE/DX = 0.0 ! ! D906 D(6,8,11,9) 51.1324 -DE/DX = 0.0 ! ! D907 D(6,8,11,15) 166.7131 -DE/DX = 0.0 ! ! D908 D(6,8,11,17) -162.3772 -DE/DX = 0.0 ! ! D909 D(6,8,11,33) 6.17 -DE/DX = 0.0 ! ! D910 D(6,8,11,34) -71.1142 -DE/DX = 0.0 ! ! D911 D(6,8,11,38) -71.1539 -DE/DX = 0.0 ! ! D912 D(6,8,11,39) -148.4299 -DE/DX = 0.0 ! ! D913 D(12,8,11,3) -88.6752 -DE/DX = 0.0 ! ! D914 D(12,8,11,9) -57.7923 -DE/DX = 0.0 ! ! D915 D(12,8,11,15) 57.7884 -DE/DX = 0.0 ! ! D916 D(12,8,11,17) 88.6981 -DE/DX = 0.0 ! ! D917 D(12,8,11,33) -102.7548 -DE/DX = 0.0 ! ! D918 D(12,8,11,34) 179.961 -DE/DX = 0.0 ! ! D919 D(12,8,11,38) 179.9213 -DE/DX = 0.0 ! ! D920 D(12,8,11,39) 102.6454 -DE/DX = 0.0 ! ! D921 D(14,8,11,3) 162.3584 -DE/DX = 0.0 ! ! D922 D(14,8,11,9) -166.7588 -DE/DX = 0.0 ! ! D923 D(14,8,11,15) -51.1781 -DE/DX = 0.0 ! ! D924 D(14,8,11,17) -20.2684 -DE/DX = 0.0 ! ! D925 D(14,8,11,33) 148.2787 -DE/DX = 0.0 ! ! D926 D(14,8,11,34) 70.9945 -DE/DX = 0.0 ! ! D927 D(14,8,11,38) 70.9549 -DE/DX = 0.0 ! ! D928 D(14,8,11,39) -6.3211 -DE/DX = 0.0 ! ! D929 D(20,8,11,3) 176.857 -DE/DX = 0.0 ! ! D930 D(20,8,11,9) -152.2602 -DE/DX = 0.0 ! ! D931 D(20,8,11,15) -36.6795 -DE/DX = 0.0 ! ! D932 D(20,8,11,17) -5.7698 -DE/DX = 0.0 ! ! D933 D(20,8,11,33) 162.7774 -DE/DX = 0.0 ! ! D934 D(20,8,11,34) 85.4932 -DE/DX = 0.0 ! ! D935 D(20,8,11,38) 85.4535 -DE/DX = 0.0 ! ! D936 D(20,8,11,39) 8.1775 -DE/DX = 0.0 ! ! D937 D(21,8,11,3) 120.7347 -DE/DX = 0.0 ! ! D938 D(21,8,11,9) 151.6176 -DE/DX = 0.0 ! ! D939 D(21,8,11,15) -92.8017 -DE/DX = 0.0 ! ! D940 D(21,8,11,17) -61.8921 -DE/DX = 0.0 ! ! D941 D(21,8,11,33) 106.6551 -DE/DX = 0.0 ! ! D942 D(21,8,11,34) 29.3709 -DE/DX = 0.0 ! ! D943 D(21,8,11,38) 29.3312 -DE/DX = 0.0 ! ! D944 D(21,8,11,39) -47.9448 -DE/DX = 0.0 ! ! D945 D(25,8,11,3) 61.8678 -DE/DX = 0.0 ! ! D946 D(25,8,11,9) 92.7507 -DE/DX = 0.0 ! ! D947 D(25,8,11,15) -151.6686 -DE/DX = 0.0 ! ! D948 D(25,8,11,17) -120.759 -DE/DX = 0.0 ! ! D949 D(25,8,11,33) 47.7882 -DE/DX = 0.0 ! ! D950 D(25,8,11,34) -29.496 -DE/DX = 0.0 ! ! D951 D(25,8,11,38) -29.5357 -DE/DX = 0.0 ! ! D952 D(25,8,11,39) -106.8117 -DE/DX = 0.0 ! ! D953 D(13,8,12,7) 114.9196 -DE/DX = 0.0 ! ! D954 D(1,8,13,15) -64.2437 -DE/DX = 0.0 ! ! D955 D(1,8,13,17) -115.9357 -DE/DX = 0.0 ! ! D956 D(1,8,13,19) -168.4766 -DE/DX = 0.0 ! ! D957 D(4,8,13,15) -8.731 -DE/DX = 0.0 ! ! D958 D(4,8,13,17) -60.4231 -DE/DX = 0.0 ! ! D959 D(4,8,13,19) -112.9639 -DE/DX = 0.0 ! ! D960 D(6,8,13,15) -84.687 -DE/DX = 0.0 ! ! D961 D(6,8,13,17) -136.379 -DE/DX = 0.0 ! ! D962 D(6,8,13,19) 171.0801 -DE/DX = 0.0 ! ! D963 D(10,8,13,15) 8.1809 -DE/DX = 0.0 ! ! D964 D(10,8,13,17) -43.5111 -DE/DX = 0.0 ! ! D965 D(10,8,13,19) -96.052 -DE/DX = 0.0 ! ! D966 D(14,8,13,15) 109.026 -DE/DX = 0.0 ! ! D967 D(14,8,13,17) 57.334 -DE/DX = 0.0 ! ! D968 D(14,8,13,19) 4.7931 -DE/DX = 0.0 ! ! D969 D(16,8,13,15) 44.3069 -DE/DX = 0.0 ! ! D970 D(16,8,13,17) -7.3851 -DE/DX = 0.0 ! ! D971 D(16,8,13,19) -59.926 -DE/DX = 0.0 ! ! D972 D(21,8,13,15) 80.5592 -DE/DX = 0.0 ! ! D973 D(21,8,13,17) 28.8671 -DE/DX = 0.0 ! ! D974 D(21,8,13,19) -23.6737 -DE/DX = 0.0 ! ! D975 D(4,10,11,16) -123.6454 -DE/DX = 0.0 ! ! D976 D(17,13,15,11) 109.8441 -DE/DX = 0.0 ! ! D977 D(15,13,25,23) 49.6402 -DE/DX = 0.0 ! ! D978 D(15,13,25,24) 100.5255 -DE/DX = 0.0 ! ! D979 D(15,13,25,26) 0.0165 -DE/DX = 0.0 ! ! D980 D(17,13,25,23) 0.006 -DE/DX = 0.0 ! ! D981 D(17,13,25,24) 50.8913 -DE/DX = 0.0 ! ! D982 D(17,13,25,26) -49.6177 -DE/DX = 0.0 ! ! D983 D(19,13,25,23) -50.8629 -DE/DX = 0.0 ! ! D984 D(19,13,25,24) 0.0224 -DE/DX = 0.0 ! ! D985 D(19,13,25,26) -100.4866 -DE/DX = 0.0 ! ! D986 D(1,8,16,17) 120.7598 -DE/DX = 0.0 ! ! D987 D(1,8,16,18) 151.6711 -DE/DX = 0.0 ! ! D988 D(1,8,16,22) -92.7808 -DE/DX = 0.0 ! ! D989 D(1,8,16,23) -61.8897 -DE/DX = 0.0 ! ! D990 D(1,8,16,34) 29.481 -DE/DX = 0.0 ! ! D991 D(1,8,16,40) 29.4761 -DE/DX = 0.0 ! ! D992 D(1,8,16,46) 106.7654 -DE/DX = 0.0 ! ! D993 D(1,8,16,47) -47.8413 -DE/DX = 0.0 ! ! D994 D(6,8,16,17) 162.3851 -DE/DX = 0.0 ! ! D995 D(6,8,16,18) -166.7036 -DE/DX = 0.0 ! ! D996 D(6,8,16,22) -51.1555 -DE/DX = 0.0 ! ! D997 D(6,8,16,23) -20.2644 -DE/DX = 0.0 ! ! D998 D(6,8,16,34) 71.1064 -DE/DX = 0.0 ! ! D999 D(6,8,16,40) 71.1014 -DE/DX = 0.0 ! ! D1000 D(6,8,16,46) 148.3907 -DE/DX = 0.0 ! ! D1001 D(6,8,16,47) -6.216 -DE/DX = 0.0 ! ! D1002 D(7,8,16,17) 61.9108 -DE/DX = 0.0 ! ! D1003 D(7,8,16,18) 92.8222 -DE/DX = 0.0 ! ! D1004 D(7,8,16,22) -151.6298 -DE/DX = 0.0 ! ! D1005 D(7,8,16,23) -120.7386 -DE/DX = 0.0 ! ! D1006 D(7,8,16,34) -29.3679 -DE/DX = 0.0 ! ! D1007 D(7,8,16,40) -29.3729 -DE/DX = 0.0 ! ! D1008 D(7,8,16,46) 47.9164 -DE/DX = 0.0 ! ! D1009 D(7,8,16,47) -106.6902 -DE/DX = 0.0 ! ! D1010 D(12,8,16,17) 20.2887 -DE/DX = 0.0 ! ! D1011 D(12,8,16,18) 51.2001 -DE/DX = 0.0 ! ! D1012 D(12,8,16,22) 166.7481 -DE/DX = 0.0 ! ! D1013 D(12,8,16,23) -162.3607 -DE/DX = 0.0 ! ! D1014 D(12,8,16,34) -70.99 -DE/DX = 0.0 ! ! D1015 D(12,8,16,40) -70.995 -DE/DX = 0.0 ! ! D1016 D(12,8,16,46) 6.2943 -DE/DX = 0.0 ! ! D1017 D(12,8,16,47) -148.3123 -DE/DX = 0.0 ! ! D1018 D(13,8,16,17) 5.7754 -DE/DX = 0.0 ! ! D1019 D(13,8,16,18) 36.6867 -DE/DX = 0.0 ! ! D1020 D(13,8,16,22) 152.2348 -DE/DX = 0.0 ! ! D1021 D(13,8,16,23) -176.8741 -DE/DX = 0.0 ! ! D1022 D(13,8,16,34) -85.5034 -DE/DX = 0.0 ! ! D1023 D(13,8,16,40) -85.5083 -DE/DX = 0.0 ! ! D1024 D(13,8,16,46) -8.219 -DE/DX = 0.0 ! ! D1025 D(13,8,16,47) -162.8257 -DE/DX = 0.0 ! ! D1026 D(14,8,16,17) -88.6813 -DE/DX = 0.0 ! ! D1027 D(14,8,16,18) -57.77 -DE/DX = 0.0 ! ! D1028 D(14,8,16,22) 57.7781 -DE/DX = 0.0 ! ! D1029 D(14,8,16,23) 88.6692 -DE/DX = 0.0 ! ! D1030 D(14,8,16,34) -179.9601 -DE/DX = 0.0 ! ! D1031 D(14,8,16,40) -179.965 -DE/DX = 0.0 ! ! D1032 D(14,8,16,46) -102.6757 -DE/DX = 0.0 ! ! D1033 D(14,8,16,47) 102.7176 -DE/DX = 0.0 ! ! D1034 D(25,8,16,17) 176.87 -DE/DX = 0.0 ! ! D1035 D(25,8,16,18) -152.2187 -DE/DX = 0.0 ! ! D1036 D(25,8,16,22) -36.6706 -DE/DX = 0.0 ! ! D1037 D(25,8,16,23) -5.7795 -DE/DX = 0.0 ! ! D1038 D(25,8,16,34) 85.5912 -DE/DX = 0.0 ! ! D1039 D(25,8,16,40) 85.5863 -DE/DX = 0.0 ! ! D1040 D(25,8,16,46) 162.8756 -DE/DX = 0.0 ! ! D1041 D(25,8,16,47) 8.2689 -DE/DX = 0.0 ! ! D1042 D(4,8,20,17) 60.4172 -DE/DX = 0.0 ! ! D1043 D(4,8,20,18) 8.7153 -DE/DX = 0.0 ! ! D1044 D(4,8,20,19) 112.974 -DE/DX = 0.0 ! ! D1045 D(6,8,20,17) 136.3654 -DE/DX = 0.0 ! ! D1046 D(6,8,20,18) 84.6635 -DE/DX = 0.0 ! ! D1047 D(6,8,20,19) -171.0778 -DE/DX = 0.0 ! ! D1048 D(7,8,20,17) -28.849 -DE/DX = 0.0 ! ! D1049 D(7,8,20,18) -80.5509 -DE/DX = 0.0 ! ! D1050 D(7,8,20,19) 23.7078 -DE/DX = 0.0 ! ! D1051 D(10,8,20,17) 43.5102 -DE/DX = 0.0 ! ! D1052 D(10,8,20,18) -8.1917 -DE/DX = 0.0 ! ! D1053 D(10,8,20,19) 96.067 -DE/DX = 0.0 ! ! D1054 D(11,8,20,17) 7.3811 -DE/DX = 0.0 ! ! D1055 D(11,8,20,18) -44.3208 -DE/DX = 0.0 ! ! D1056 D(11,8,20,19) 59.9379 -DE/DX = 0.0 ! ! D1057 D(12,8,20,17) -57.3295 -DE/DX = 0.0 ! ! D1058 D(12,8,20,18) -109.0315 -DE/DX = 0.0 ! ! D1059 D(12,8,20,19) -4.7728 -DE/DX = 0.0 ! ! D1060 D(25,8,20,17) 115.9302 -DE/DX = 0.0 ! ! D1061 D(25,8,20,18) 64.2283 -DE/DX = 0.0 ! ! D1062 D(25,8,20,19) 168.487 -DE/DX = 0.0 ! ! D1063 D(1,8,21,22) 80.5272 -DE/DX = 0.0 ! ! D1064 D(1,8,21,23) 28.8648 -DE/DX = 0.0 ! ! D1065 D(1,8,21,24) -23.6866 -DE/DX = 0.0 ! ! D1066 D(4,8,21,22) 44.2322 -DE/DX = 0.0 ! ! D1067 D(4,8,21,23) -7.4301 -DE/DX = 0.0 ! ! D1068 D(4,8,21,24) -59.9816 -DE/DX = 0.0 ! ! D1069 D(6,8,21,22) 109.0043 -DE/DX = 0.0 ! ! D1070 D(6,8,21,23) 57.3419 -DE/DX = 0.0 ! ! D1071 D(6,8,21,24) 4.7905 -DE/DX = 0.0 ! ! D1072 D(10,8,21,22) 8.0786 -DE/DX = 0.0 ! ! D1073 D(10,8,21,23) -43.5838 -DE/DX = 0.0 ! ! D1074 D(10,8,21,24) -96.1352 -DE/DX = 0.0 ! ! D1075 D(11,8,21,22) -8.7527 -DE/DX = 0.0 ! ! D1076 D(11,8,21,23) -60.4151 -DE/DX = 0.0 ! ! D1077 D(11,8,21,24) -112.9666 -DE/DX = 0.0 ! ! D1078 D(12,8,21,22) -84.7004 -DE/DX = 0.0 ! ! D1079 D(12,8,21,23) -136.3628 -DE/DX = 0.0 ! ! D1080 D(12,8,21,24) 171.0858 -DE/DX = 0.0 ! ! D1081 D(13,8,21,22) -64.273 -DE/DX = 0.0 ! ! D1082 D(13,8,21,23) -115.9354 -DE/DX = 0.0 ! ! D1083 D(13,8,21,24) -168.4868 -DE/DX = 0.0 ! ! D1084 D(7,8,25,23) 115.9406 -DE/DX = 0.0 ! ! D1085 D(7,8,25,24) 168.5024 -DE/DX = 0.0 ! ! D1086 D(7,8,25,26) 64.2594 -DE/DX = 0.0 ! ! D1087 D(10,8,25,23) 43.5188 -DE/DX = 0.0 ! ! D1088 D(10,8,25,24) 96.0806 -DE/DX = 0.0 ! ! D1089 D(10,8,25,26) -8.1624 -DE/DX = 0.0 ! ! D1090 D(11,8,25,23) 60.4748 -DE/DX = 0.0 ! ! D1091 D(11,8,25,24) 113.0366 -DE/DX = 0.0 ! ! D1092 D(11,8,25,26) 8.7936 -DE/DX = 0.0 ! ! D1093 D(12,8,25,23) 136.3606 -DE/DX = 0.0 ! ! D1094 D(12,8,25,24) -171.0776 -DE/DX = 0.0 ! ! D1095 D(12,8,25,26) 84.6794 -DE/DX = 0.0 ! ! D1096 D(14,8,25,23) -57.3287 -DE/DX = 0.0 ! ! D1097 D(14,8,25,24) -4.7669 -DE/DX = 0.0 ! ! D1098 D(14,8,25,26) -109.0099 -DE/DX = 0.0 ! ! D1099 D(16,8,25,23) 7.3919 -DE/DX = 0.0 ! ! D1100 D(16,8,25,24) 59.9537 -DE/DX = 0.0 ! ! D1101 D(16,8,25,26) -44.2893 -DE/DX = 0.0 ! ! D1102 D(20,8,25,23) -28.853 -DE/DX = 0.0 ! ! D1103 D(20,8,25,24) 23.7088 -DE/DX = 0.0 ! ! D1104 D(20,8,25,26) -80.5342 -DE/DX = 0.0 ! ! D1105 D(3,11,13,12) 23.4979 -DE/DX = 0.0 ! ! D1106 D(3,11,13,19) 158.0776 -DE/DX = 0.0 ! ! D1107 D(3,11,13,20) 122.3165 -DE/DX = 0.0 ! ! D1108 D(4,11,13,12) -48.0576 -DE/DX = 0.0 ! ! D1109 D(4,11,13,19) 86.522 -DE/DX = 0.0 ! ! D1110 D(4,11,13,20) 50.7609 -DE/DX = 0.0 ! ! D1111 D(9,11,13,12) 59.044 -DE/DX = 0.0 ! ! D1112 D(9,11,13,19) -166.3763 -DE/DX = 0.0 ! ! D1113 D(9,11,13,20) 157.8626 -DE/DX = 0.0 ! ! D1114 D(10,11,13,12) -64.5744 -DE/DX = 0.0 ! ! D1115 D(10,11,13,19) 70.0053 -DE/DX = 0.0 ! ! D1116 D(10,11,13,20) 34.2442 -DE/DX = 0.0 ! ! D1117 D(16,11,13,12) -98.8186 -DE/DX = 0.0 ! ! D1118 D(16,11,13,19) 35.7611 -DE/DX = 0.0 ! ! D1119 D(16,11,13,20) 0.0 -DE/DX = 0.0 ! ! D1120 D(33,11,13,12) 97.5555 -DE/DX = 0.0 ! ! D1121 D(33,11,13,19) -127.8648 -DE/DX = 0.0 ! ! D1122 D(33,11,13,20) -163.6259 -DE/DX = 0.0 ! ! D1123 D(34,11,13,12) -123.5232 -DE/DX = 0.0 ! ! D1124 D(34,11,13,19) 11.0565 -DE/DX = 0.0 ! ! D1125 D(34,11,13,20) -24.7046 -DE/DX = 0.0 ! ! D1126 D(38,11,13,12) 178.3015 -DE/DX = 0.0 ! ! D1127 D(38,11,13,19) -47.1188 -DE/DX = 0.0 ! ! D1128 D(38,11,13,20) -82.8799 -DE/DX = 0.0 ! ! D1129 D(39,11,13,12) 173.2167 -DE/DX = 0.0 ! ! D1130 D(39,11,13,19) -52.2036 -DE/DX = 0.0 ! ! D1131 D(39,11,13,20) -87.9647 -DE/DX = 0.0 ! ! D1132 D(3,11,16,18) -172.8132 -DE/DX = 0.0 ! ! D1133 D(3,11,16,20) -125.9856 -DE/DX = 0.0 ! ! D1134 D(3,11,16,21) -59.7237 -DE/DX = 0.0 ! ! D1135 D(3,11,16,22) -5.7794 -DE/DX = 0.0 ! ! D1136 D(3,11,16,23) -0.0101 -DE/DX = 0.0 ! ! D1137 D(3,11,16,40) 93.0232 -DE/DX = 0.0 ! ! D1138 D(3,11,16,46) 138.5296 -DE/DX = 0.0 ! ! D1139 D(3,11,16,47) 65.1961 -DE/DX = 0.0 ! ! D1140 D(7,11,16,18) -113.0988 -DE/DX = 0.0 ! ! D1141 D(7,11,16,20) -66.2712 -DE/DX = 0.0 ! ! D1142 D(7,11,16,21) -0.0093 -DE/DX = 0.0 ! ! D1143 D(7,11,16,22) 53.935 -DE/DX = 0.0 ! ! D1144 D(7,11,16,23) 59.7043 -DE/DX = 0.0 ! ! D1145 D(7,11,16,40) 152.7376 -DE/DX = 0.0 ! ! D1146 D(7,11,16,46) -161.756 -DE/DX = 0.0 ! ! D1147 D(7,11,16,47) 124.9104 -DE/DX = 0.0 ! ! D1148 D(9,11,16,18) -167.0629 -DE/DX = 0.0 ! ! D1149 D(9,11,16,20) -120.2353 -DE/DX = 0.0 ! ! D1150 D(9,11,16,21) -53.9734 -DE/DX = 0.0 ! ! D1151 D(9,11,16,22) -0.0291 -DE/DX = 0.0 ! ! D1152 D(9,11,16,23) 5.7403 -DE/DX = 0.0 ! ! D1153 D(9,11,16,40) 98.7735 -DE/DX = 0.0 ! ! D1154 D(9,11,16,46) 144.28 -DE/DX = 0.0 ! ! D1155 D(9,11,16,47) 70.9464 -DE/DX = 0.0 ! ! D1156 D(13,11,16,18) -46.8276 -DE/DX = 0.0 ! ! D1157 D(13,11,16,20) 0.0 -DE/DX = 0.0 ! ! D1158 D(13,11,16,21) 66.2619 -DE/DX = 0.0 ! ! D1159 D(13,11,16,22) 120.2063 -DE/DX = 0.0 ! ! D1160 D(13,11,16,23) 125.9756 -DE/DX = 0.0 ! ! D1161 D(13,11,16,40) -140.9911 -DE/DX = 0.0 ! ! D1162 D(13,11,16,46) -95.4847 -DE/DX = 0.0 ! ! D1163 D(13,11,16,47) -168.8183 -DE/DX = 0.0 ! ! D1164 D(15,11,16,18) -0.0145 -DE/DX = 0.0 ! ! D1165 D(15,11,16,20) 46.8131 -DE/DX = 0.0 ! ! D1166 D(15,11,16,21) 113.075 -DE/DX = 0.0 ! ! D1167 D(15,11,16,22) 167.0193 -DE/DX = 0.0 ! ! D1168 D(15,11,16,23) 172.7887 -DE/DX = 0.0 ! ! D1169 D(15,11,16,40) -94.1781 -DE/DX = 0.0 ! ! D1170 D(15,11,16,46) -48.6717 -DE/DX = 0.0 ! ! D1171 D(15,11,16,47) -122.0052 -DE/DX = 0.0 ! ! D1172 D(33,11,16,18) 121.9828 -DE/DX = 0.0 ! ! D1173 D(33,11,16,20) 168.8103 -DE/DX = 0.0 ! ! D1174 D(33,11,16,21) -124.9278 -DE/DX = 0.0 ! ! D1175 D(33,11,16,22) -70.9834 -DE/DX = 0.0 ! ! D1176 D(33,11,16,23) -65.2141 -DE/DX = 0.0 ! ! D1177 D(33,11,16,40) 27.8192 -DE/DX = 0.0 ! ! D1178 D(33,11,16,46) 73.3256 -DE/DX = 0.0 ! ! D1179 D(33,11,16,47) -0.008 -DE/DX = 0.0 ! ! D1180 D(38,11,16,18) 94.143 -DE/DX = 0.0 ! ! D1181 D(38,11,16,20) 140.9706 -DE/DX = 0.0 ! ! D1182 D(38,11,16,21) -152.7675 -DE/DX = 0.0 ! ! D1183 D(38,11,16,22) -98.8232 -DE/DX = 0.0 ! ! D1184 D(38,11,16,23) -93.0539 -DE/DX = 0.0 ! ! D1185 D(38,11,16,40) -0.0206 -DE/DX = 0.0 ! ! D1186 D(38,11,16,46) 45.4858 -DE/DX = 0.0 ! ! D1187 D(38,11,16,47) -27.8478 -DE/DX = 0.0 ! ! D1188 D(39,11,16,18) 48.6471 -DE/DX = 0.0 ! ! D1189 D(39,11,16,20) 95.4746 -DE/DX = 0.0 ! ! D1190 D(39,11,16,21) 161.7366 -DE/DX = 0.0 ! ! D1191 D(39,11,16,22) -144.3191 -DE/DX = 0.0 ! ! D1192 D(39,11,16,23) -138.5498 -DE/DX = 0.0 ! ! D1193 D(39,11,16,40) -45.5165 -DE/DX = 0.0 ! ! D1194 D(39,11,16,46) -0.0101 -DE/DX = 0.0 ! ! D1195 D(39,11,16,47) -73.3437 -DE/DX = 0.0 ! ! D1196 D(4,11,17,18) 2.9852 -DE/DX = 0.0 ! ! D1197 D(4,11,17,20) -46.0607 -DE/DX = 0.0 ! ! D1198 D(4,11,17,45) 97.6063 -DE/DX = 0.0 ! ! D1199 D(4,11,17,46) 52.7224 -DE/DX = 0.0 ! ! D1200 D(7,11,17,18) 107.7305 -DE/DX = 0.0 ! ! D1201 D(7,11,17,20) 58.6846 -DE/DX = 0.0 ! ! D1202 D(7,11,17,45) -157.6485 -DE/DX = 0.0 ! ! D1203 D(7,11,17,46) 157.4677 -DE/DX = 0.0 ! ! D1204 D(8,11,17,18) 55.714 -DE/DX = 0.0 ! ! D1205 D(8,11,17,20) 6.6681 -DE/DX = 0.0 ! ! D1206 D(8,11,17,45) 150.3351 -DE/DX = 0.0 ! ! D1207 D(8,11,17,46) 105.4512 -DE/DX = 0.0 ! ! D1208 D(9,11,17,18) 170.6737 -DE/DX = 0.0 ! ! D1209 D(9,11,17,20) 121.6278 -DE/DX = 0.0 ! ! D1210 D(9,11,17,45) -94.7052 -DE/DX = 0.0 ! ! D1211 D(9,11,17,46) -139.589 -DE/DX = 0.0 ! ! D1212 D(10,11,17,18) 19.2789 -DE/DX = 0.0 ! ! D1213 D(10,11,17,20) -29.767 -DE/DX = 0.0 ! ! D1214 D(10,11,17,45) 113.9 -DE/DX = 0.0 ! ! D1215 D(10,11,17,46) 69.0161 -DE/DX = 0.0 ! ! D1216 D(33,11,17,18) -114.4502 -DE/DX = 0.0 ! ! D1217 D(33,11,17,20) -163.4961 -DE/DX = 0.0 ! ! D1218 D(33,11,17,45) -19.8291 -DE/DX = 0.0 ! ! D1219 D(33,11,17,46) -64.7129 -DE/DX = 0.0 ! ! D1220 D(34,11,17,18) -51.4856 -DE/DX = 0.0 ! ! D1221 D(34,11,17,20) -100.5315 -DE/DX = 0.0 ! ! D1222 D(34,11,17,45) 43.1354 -DE/DX = 0.0 ! ! D1223 D(34,11,17,46) -1.7484 -DE/DX = 0.0 ! ! D1224 D(38,11,17,18) -87.9625 -DE/DX = 0.0 ! ! D1225 D(38,11,17,20) -137.0085 -DE/DX = 0.0 ! ! D1226 D(38,11,17,45) 6.6585 -DE/DX = 0.0 ! ! D1227 D(38,11,17,46) -38.2253 -DE/DX = 0.0 ! ! D1228 D(4,11,33,27) 0.013 -DE/DX = 0.0 ! ! D1229 D(4,11,33,29) -33.5033 -DE/DX = 0.0 ! ! D1230 D(4,11,33,31) 31.5799 -DE/DX = 0.0 ! ! D1231 D(4,11,33,35) -102.9104 -DE/DX = 0.0 ! ! D1232 D(4,11,33,37) -94.5874 -DE/DX = 0.0 ! ! D1233 D(7,11,33,27) -84.8574 -DE/DX = 0.0 ! ! D1234 D(7,11,33,29) -118.3738 -DE/DX = 0.0 ! ! D1235 D(7,11,33,31) -53.2906 -DE/DX = 0.0 ! ! D1236 D(7,11,33,35) 172.2192 -DE/DX = 0.0 ! ! D1237 D(7,11,33,37) -179.4579 -DE/DX = 0.0 ! ! D1238 D(8,11,33,27) -35.2407 -DE/DX = 0.0 ! ! D1239 D(8,11,33,29) -68.7571 -DE/DX = 0.0 ! ! D1240 D(8,11,33,31) -3.6739 -DE/DX = 0.0 ! ! D1241 D(8,11,33,35) -138.1641 -DE/DX = 0.0 ! ! D1242 D(8,11,33,37) -129.8412 -DE/DX = 0.0 ! ! D1243 D(9,11,33,27) -98.7822 -DE/DX = 0.0 ! ! D1244 D(9,11,33,29) -132.2985 -DE/DX = 0.0 ! ! D1245 D(9,11,33,31) -67.2153 -DE/DX = 0.0 ! ! D1246 D(9,11,33,35) 158.2944 -DE/DX = 0.0 ! ! D1247 D(9,11,33,37) 166.6174 -DE/DX = 0.0 ! ! D1248 D(10,11,33,27) 7.9758 -DE/DX = 0.0 ! ! D1249 D(10,11,33,29) -25.5406 -DE/DX = 0.0 ! ! D1250 D(10,11,33,31) 39.5426 -DE/DX = 0.0 ! ! D1251 D(10,11,33,35) -94.9476 -DE/DX = 0.0 ! ! D1252 D(10,11,33,37) -86.6247 -DE/DX = 0.0 ! ! D1253 D(13,11,33,27) -150.7623 -DE/DX = 0.0 ! ! D1254 D(13,11,33,29) 175.7213 -DE/DX = 0.0 ! ! D1255 D(13,11,33,31) -119.1955 -DE/DX = 0.0 ! ! D1256 D(13,11,33,35) 106.3143 -DE/DX = 0.0 ! ! D1257 D(13,11,33,37) 114.6372 -DE/DX = 0.0 ! ! D1258 D(15,11,33,27) 164.8127 -DE/DX = 0.0 ! ! D1259 D(15,11,33,29) 131.2963 -DE/DX = 0.0 ! ! D1260 D(15,11,33,31) -163.6205 -DE/DX = 0.0 ! ! D1261 D(15,11,33,35) 61.8892 -DE/DX = 0.0 ! ! D1262 D(15,11,33,37) 70.2122 -DE/DX = 0.0 ! ! D1263 D(16,11,33,27) 49.7769 -DE/DX = 0.0 ! ! D1264 D(16,11,33,29) 16.2605 -DE/DX = 0.0 ! ! D1265 D(16,11,33,31) 81.3437 -DE/DX = 0.0 ! ! D1266 D(16,11,33,35) -53.1465 -DE/DX = 0.0 ! ! D1267 D(16,11,33,37) -44.8236 -DE/DX = 0.0 ! ! D1268 D(17,11,33,27) 129.3569 -DE/DX = 0.0 ! ! D1269 D(17,11,33,29) 95.8405 -DE/DX = 0.0 ! ! D1270 D(17,11,33,31) 160.9237 -DE/DX = 0.0 ! ! D1271 D(17,11,33,35) 26.4335 -DE/DX = 0.0 ! ! D1272 D(17,11,33,37) 34.7564 -DE/DX = 0.0 ! ! D1273 D(3,11,34,27) -1.4344 -DE/DX = 0.0 ! ! D1274 D(3,11,34,30) 7.8595 -DE/DX = 0.0 ! ! D1275 D(3,11,34,32) -30.7305 -DE/DX = 0.0 ! ! D1276 D(3,11,34,36) 92.146 -DE/DX = 0.0 ! ! D1277 D(3,11,34,37) 92.1376 -DE/DX = 0.0 ! ! D1278 D(3,11,34,40) -144.9163 -DE/DX = 0.0 ! ! D1279 D(3,11,34,42) 176.5903 -DE/DX = 0.0 ! ! D1280 D(3,11,34,46) -174.2233 -DE/DX = 0.0 ! ! D1281 D(3,11,34,47) -118.2839 -DE/DX = 0.0 ! ! D1282 D(3,11,34,51) -57.3412 -DE/DX = 0.0 ! ! D1283 D(7,11,34,27) 21.2986 -DE/DX = 0.0 ! ! D1284 D(7,11,34,30) 30.5925 -DE/DX = 0.0 ! ! D1285 D(7,11,34,32) -7.9975 -DE/DX = 0.0 ! ! D1286 D(7,11,34,36) 114.879 -DE/DX = 0.0 ! ! D1287 D(7,11,34,37) 114.8706 -DE/DX = 0.0 ! ! D1288 D(7,11,34,40) -122.1834 -DE/DX = 0.0 ! ! D1289 D(7,11,34,42) -160.6767 -DE/DX = 0.0 ! ! D1290 D(7,11,34,46) -151.4903 -DE/DX = 0.0 ! ! D1291 D(7,11,34,47) -95.5509 -DE/DX = 0.0 ! ! D1292 D(7,11,34,51) -34.6082 -DE/DX = 0.0 ! ! D1293 D(8,11,34,27) 86.4472 -DE/DX = 0.0 ! ! D1294 D(8,11,34,30) 95.7411 -DE/DX = 0.0 ! ! D1295 D(8,11,34,32) 57.1511 -DE/DX = 0.0 ! ! D1296 D(8,11,34,36) -179.9724 -DE/DX = 0.0 ! ! D1297 D(8,11,34,37) -179.9808 -DE/DX = 0.0 ! ! D1298 D(8,11,34,40) -57.0347 -DE/DX = 0.0 ! ! D1299 D(8,11,34,42) -95.5281 -DE/DX = 0.0 ! ! D1300 D(8,11,34,46) -86.3417 -DE/DX = 0.0 ! ! D1301 D(8,11,34,47) -30.4023 -DE/DX = 0.0 ! ! D1302 D(8,11,34,51) 30.5404 -DE/DX = 0.0 ! ! D1303 D(9,11,34,27) -31.1231 -DE/DX = 0.0 ! ! D1304 D(9,11,34,30) -21.8292 -DE/DX = 0.0 ! ! D1305 D(9,11,34,32) -60.4192 -DE/DX = 0.0 ! ! D1306 D(9,11,34,36) 62.4573 -DE/DX = 0.0 ! ! D1307 D(9,11,34,37) 62.4489 -DE/DX = 0.0 ! ! D1308 D(9,11,34,40) -174.605 -DE/DX = 0.0 ! ! D1309 D(9,11,34,42) 146.9016 -DE/DX = 0.0 ! ! D1310 D(9,11,34,46) 156.088 -DE/DX = 0.0 ! ! D1311 D(9,11,34,47) -147.9726 -DE/DX = 0.0 ! ! D1312 D(9,11,34,51) -87.0299 -DE/DX = 0.0 ! ! D1313 D(10,11,34,27) 86.4816 -DE/DX = 0.0 ! ! D1314 D(10,11,34,30) 95.7755 -DE/DX = 0.0 ! ! D1315 D(10,11,34,32) 57.1856 -DE/DX = 0.0 ! ! D1316 D(10,11,34,36) -179.938 -DE/DX = 0.0 ! ! D1317 D(10,11,34,37) -179.9463 -DE/DX = 0.0 ! ! D1318 D(10,11,34,40) -57.0003 -DE/DX = 0.0 ! ! D1319 D(10,11,34,42) -95.4936 -DE/DX = 0.0 ! ! D1320 D(10,11,34,46) -86.3072 -DE/DX = 0.0 ! ! D1321 D(10,11,34,47) -30.3678 -DE/DX = 0.0 ! ! D1322 D(10,11,34,51) 30.5749 -DE/DX = 0.0 ! ! D1323 D(13,11,34,27) 151.564 -DE/DX = 0.0 ! ! D1324 D(13,11,34,30) 160.8579 -DE/DX = 0.0 ! ! D1325 D(13,11,34,32) 122.268 -DE/DX = 0.0 ! ! D1326 D(13,11,34,36) -114.8556 -DE/DX = 0.0 ! ! D1327 D(13,11,34,37) -114.8639 -DE/DX = 0.0 ! ! D1328 D(13,11,34,40) 8.0821 -DE/DX = 0.0 ! ! D1329 D(13,11,34,42) -30.4112 -DE/DX = 0.0 ! ! D1330 D(13,11,34,46) -21.2248 -DE/DX = 0.0 ! ! D1331 D(13,11,34,47) 34.7146 -DE/DX = 0.0 ! ! D1332 D(13,11,34,51) 95.6573 -DE/DX = 0.0 ! ! D1333 D(15,11,34,27) -156.0636 -DE/DX = 0.0 ! ! D1334 D(15,11,34,30) -146.7697 -DE/DX = 0.0 ! ! D1335 D(15,11,34,32) 174.6403 -DE/DX = 0.0 ! ! D1336 D(15,11,34,36) -62.4832 -DE/DX = 0.0 ! ! D1337 D(15,11,34,37) -62.4916 -DE/DX = 0.0 ! ! D1338 D(15,11,34,40) 60.4544 -DE/DX = 0.0 ! ! D1339 D(15,11,34,42) 21.9611 -DE/DX = 0.0 ! ! D1340 D(15,11,34,46) 31.1475 -DE/DX = 0.0 ! ! D1341 D(15,11,34,47) 87.0869 -DE/DX = 0.0 ! ! D1342 D(15,11,34,51) 148.0296 -DE/DX = 0.0 ! ! D1343 D(17,11,34,27) 174.242 -DE/DX = 0.0 ! ! D1344 D(17,11,34,30) -176.464 -DE/DX = 0.0 ! ! D1345 D(17,11,34,32) 144.946 -DE/DX = 0.0 ! ! D1346 D(17,11,34,36) -92.1775 -DE/DX = 0.0 ! ! D1347 D(17,11,34,37) -92.1859 -DE/DX = 0.0 ! ! D1348 D(17,11,34,40) 30.7601 -DE/DX = 0.0 ! ! D1349 D(17,11,34,42) -7.7332 -DE/DX = 0.0 ! ! D1350 D(17,11,34,46) 1.4532 -DE/DX = 0.0 ! ! D1351 D(17,11,34,47) 57.3926 -DE/DX = 0.0 ! ! D1352 D(17,11,34,51) 118.3353 -DE/DX = 0.0 ! ! D1353 D(3,11,39,37) -34.8736 -DE/DX = 0.0 ! ! D1354 D(3,11,39,41) -26.6518 -DE/DX = 0.0 ! ! D1355 D(3,11,39,43) -95.8909 -DE/DX = 0.0 ! ! D1356 D(3,11,39,45) -160.9299 -DE/DX = 0.0 ! ! D1357 D(3,11,39,46) -129.4338 -DE/DX = 0.0 ! ! D1358 D(4,11,39,37) 44.8459 -DE/DX = 0.0 ! ! D1359 D(4,11,39,41) 53.0677 -DE/DX = 0.0 ! ! D1360 D(4,11,39,43) -16.1714 -DE/DX = 0.0 ! ! D1361 D(4,11,39,45) -81.2104 -DE/DX = 0.0 ! ! D1362 D(4,11,39,46) -49.7144 -DE/DX = 0.0 ! ! D1363 D(7,11,39,37) -114.793 -DE/DX = 0.0 ! ! D1364 D(7,11,39,41) -106.5711 -DE/DX = 0.0 ! ! D1365 D(7,11,39,43) -175.8103 -DE/DX = 0.0 ! ! D1366 D(7,11,39,45) 119.1508 -DE/DX = 0.0 ! ! D1367 D(7,11,39,46) 150.6468 -DE/DX = 0.0 ! ! D1368 D(8,11,39,37) 129.8948 -DE/DX = 0.0 ! ! D1369 D(8,11,39,41) 138.1166 -DE/DX = 0.0 ! ! D1370 D(8,11,39,43) 68.8775 -DE/DX = 0.0 ! ! D1371 D(8,11,39,45) 3.8385 -DE/DX = 0.0 ! ! D1372 D(8,11,39,46) 35.3346 -DE/DX = 0.0 ! ! D1373 D(9,11,39,37) -70.2626 -DE/DX = 0.0 ! ! D1374 D(9,11,39,41) -62.0408 -DE/DX = 0.0 ! ! D1375 D(9,11,39,43) -131.2799 -DE/DX = 0.0 ! ! D1376 D(9,11,39,45) 163.6811 -DE/DX = 0.0 ! ! D1377 D(9,11,39,46) -164.8229 -DE/DX = 0.0 ! ! D1378 D(10,11,39,37) 86.7467 -DE/DX = 0.0 ! ! D1379 D(10,11,39,41) 94.9685 -DE/DX = 0.0 ! ! D1380 D(10,11,39,43) 25.7294 -DE/DX = 0.0 ! ! D1381 D(10,11,39,45) -39.3096 -DE/DX = 0.0 ! ! D1382 D(10,11,39,46) -7.8136 -DE/DX = 0.0 ! ! D1383 D(13,11,39,37) 179.3984 -DE/DX = 0.0 ! ! D1384 D(13,11,39,41) -172.3797 -DE/DX = 0.0 ! ! D1385 D(13,11,39,43) 118.3811 -DE/DX = 0.0 ! ! D1386 D(13,11,39,45) 53.3422 -DE/DX = 0.0 ! ! D1387 D(13,11,39,46) 84.8382 -DE/DX = 0.0 ! ! D1388 D(15,11,39,37) -166.6508 -DE/DX = 0.0 ! ! D1389 D(15,11,39,41) -158.4289 -DE/DX = 0.0 ! ! D1390 D(15,11,39,43) 132.3319 -DE/DX = 0.0 ! ! D1391 D(15,11,39,45) 67.293 -DE/DX = 0.0 ! ! D1392 D(15,11,39,46) 98.789 -DE/DX = 0.0 ! ! D1393 D(16,11,39,37) 94.5694 -DE/DX = 0.0 ! ! D1394 D(16,11,39,41) 102.7912 -DE/DX = 0.0 ! ! D1395 D(16,11,39,43) 33.5521 -DE/DX = 0.0 ! ! D1396 D(16,11,39,45) -31.4869 -DE/DX = 0.0 ! ! D1397 D(16,11,39,46) 0.0091 -DE/DX = 0.0 ! ! D1398 D(7,13,17,16) -53.4265 -DE/DX = 0.0 ! ! D1399 D(7,13,17,18) -81.3957 -DE/DX = 0.0 ! ! D1400 D(7,13,17,39) 36.3236 -DE/DX = 0.0 ! ! D1401 D(7,13,17,45) 45.1456 -DE/DX = 0.0 ! ! D1402 D(7,13,17,46) -30.7939 -DE/DX = 0.0 ! ! D1403 D(8,13,17,16) 7.3234 -DE/DX = 0.0 ! ! D1404 D(8,13,17,18) -20.6458 -DE/DX = 0.0 ! ! D1405 D(8,13,17,39) 97.0734 -DE/DX = 0.0 ! ! D1406 D(8,13,17,45) 105.8955 -DE/DX = 0.0 ! ! D1407 D(8,13,17,46) 29.956 -DE/DX = 0.0 ! ! D1408 D(12,13,17,16) -7.7437 -DE/DX = 0.0 ! ! D1409 D(12,13,17,18) -35.7129 -DE/DX = 0.0 ! ! D1410 D(12,13,17,39) 82.0064 -DE/DX = 0.0 ! ! D1411 D(12,13,17,45) 90.8284 -DE/DX = 0.0 ! ! D1412 D(12,13,17,46) 14.8889 -DE/DX = 0.0 ! ! D1413 D(19,13,17,16) 104.4836 -DE/DX = 0.0 ! ! D1414 D(19,13,17,18) 76.5144 -DE/DX = 0.0 ! ! D1415 D(19,13,17,39) -165.7663 -DE/DX = 0.0 ! ! D1416 D(19,13,17,45) -156.9443 -DE/DX = 0.0 ! ! D1417 D(19,13,17,46) 127.1162 -DE/DX = 0.0 ! ! D1418 D(7,13,20,14) -29.3942 -DE/DX = 0.0 ! ! D1419 D(7,13,20,16) 50.6263 -DE/DX = 0.0 ! ! D1420 D(7,13,20,18) 97.0976 -DE/DX = 0.0 ! ! D1421 D(7,13,20,21) -0.0284 -DE/DX = 0.0 ! ! D1422 D(11,13,20,14) -80.0205 -DE/DX = 0.0 ! ! D1423 D(11,13,20,16) 0.0 -DE/DX = 0.0 ! ! D1424 D(11,13,20,18) 46.4714 -DE/DX = 0.0 ! ! D1425 D(11,13,20,21) -50.6547 -DE/DX = 0.0 ! ! D1426 D(12,13,20,14) -0.0279 -DE/DX = 0.0 ! ! D1427 D(12,13,20,16) 79.9926 -DE/DX = 0.0 ! ! D1428 D(12,13,20,18) 126.4639 -DE/DX = 0.0 ! ! D1429 D(12,13,20,21) 29.3378 -DE/DX = 0.0 ! ! D1430 D(15,13,20,14) -126.4881 -DE/DX = 0.0 ! ! D1431 D(15,13,20,16) -46.4676 -DE/DX = 0.0 ! ! D1432 D(15,13,20,18) 0.0037 -DE/DX = 0.0 ! ! D1433 D(15,13,20,21) -97.1223 -DE/DX = 0.0 ! ! D1434 D(8,14,20,21) -106.6879 -DE/DX = 0.0 ! ! D1435 D(4,16,17,13) 46.0579 -DE/DX = 0.0 ! ! D1436 D(4,16,17,15) -2.9714 -DE/DX = 0.0 ! ! D1437 D(4,16,17,39) -52.7006 -DE/DX = 0.0 ! ! D1438 D(4,16,17,45) -97.5667 -DE/DX = 0.0 ! ! D1439 D(8,16,17,13) -6.6736 -DE/DX = 0.0 ! ! D1440 D(8,16,17,15) -55.7028 -DE/DX = 0.0 ! ! D1441 D(8,16,17,39) -105.432 -DE/DX = 0.0 ! ! D1442 D(8,16,17,45) -150.2981 -DE/DX = 0.0 ! ! D1443 D(10,16,17,13) 29.7626 -DE/DX = 0.0 ! ! D1444 D(10,16,17,15) -19.2667 -DE/DX = 0.0 ! ! D1445 D(10,16,17,39) -68.9959 -DE/DX = 0.0 ! ! D1446 D(10,16,17,45) -113.862 -DE/DX = 0.0 ! ! D1447 D(21,16,17,13) -58.7014 -DE/DX = 0.0 ! ! D1448 D(21,16,17,15) -107.7307 -DE/DX = 0.0 ! ! D1449 D(21,16,17,39) -157.4599 -DE/DX = 0.0 ! ! D1450 D(21,16,17,45) 157.674 -DE/DX = 0.0 ! ! D1451 D(22,16,17,13) -121.6204 -DE/DX = 0.0 ! ! D1452 D(22,16,17,15) -170.6497 -DE/DX = 0.0 ! ! D1453 D(22,16,17,39) 139.6211 -DE/DX = 0.0 ! ! D1454 D(22,16,17,45) 94.755 -DE/DX = 0.0 ! ! D1455 D(34,16,17,13) 100.5318 -DE/DX = 0.0 ! ! D1456 D(34,16,17,15) 51.5026 -DE/DX = 0.0 ! ! D1457 D(34,16,17,39) 1.7734 -DE/DX = 0.0 ! ! D1458 D(34,16,17,45) -43.0927 -DE/DX = 0.0 ! ! D1459 D(40,16,17,13) 137.0102 -DE/DX = 0.0 ! ! D1460 D(40,16,17,15) 87.981 -DE/DX = 0.0 ! ! D1461 D(40,16,17,39) 38.2518 -DE/DX = 0.0 ! ! D1462 D(40,16,17,45) -6.6143 -DE/DX = 0.0 ! ! D1463 D(47,16,17,13) 163.5349 -DE/DX = 0.0 ! ! D1464 D(47,16,17,15) 114.5056 -DE/DX = 0.0 ! ! D1465 D(47,16,17,39) 64.7764 -DE/DX = 0.0 ! ! D1466 D(47,16,17,45) 19.9104 -DE/DX = 0.0 ! ! D1467 D(20,17,18,16) 82.0984 -DE/DX = 0.0 ! ! D1468 D(13,17,23,25) 0.0055 -DE/DX = 0.0 ! ! D1469 D(13,17,23,26) 48.6625 -DE/DX = 0.0 ! ! D1470 D(13,17,23,50) 143.4918 -DE/DX = 0.0 ! ! D1471 D(13,17,23,51) 98.6654 -DE/DX = 0.0 ! ! D1472 D(15,17,23,25) -48.6146 -DE/DX = 0.0 ! ! D1473 D(15,17,23,26) 0.0424 -DE/DX = 0.0 ! ! D1474 D(15,17,23,50) 94.8717 -DE/DX = 0.0 ! ! D1475 D(15,17,23,51) 50.0453 -DE/DX = 0.0 ! ! D1476 D(39,17,23,25) -98.602 -DE/DX = 0.0 ! ! D1477 D(39,17,23,26) -49.945 -DE/DX = 0.0 ! ! D1478 D(39,17,23,50) 44.8843 -DE/DX = 0.0 ! ! D1479 D(39,17,23,51) 0.0579 -DE/DX = 0.0 ! ! D1480 D(45,17,23,25) -143.4859 -DE/DX = 0.0 ! ! D1481 D(45,17,23,26) -94.829 -DE/DX = 0.0 ! ! D1482 D(45,17,23,50) 0.0003 -DE/DX = 0.0 ! ! D1483 D(45,17,23,51) -44.826 -DE/DX = 0.0 ! ! D1484 D(4,16,20,13) -50.7619 -DE/DX = 0.0 ! ! D1485 D(4,16,20,14) 48.0719 -DE/DX = 0.0 ! ! D1486 D(4,16,20,19) -86.5349 -DE/DX = 0.0 ! ! D1487 D(10,16,20,13) -34.2483 -DE/DX = 0.0 ! ! D1488 D(10,16,20,14) 64.5854 -DE/DX = 0.0 ! ! D1489 D(10,16,20,19) -70.0214 -DE/DX = 0.0 ! ! D1490 D(11,16,20,13) 0.0 -DE/DX = 0.0 ! ! D1491 D(11,16,20,14) 98.8337 -DE/DX = 0.0 ! ! D1492 D(11,16,20,19) -35.7731 -DE/DX = 0.0 ! ! D1493 D(22,16,20,13) -157.8687 -DE/DX = 0.0 ! ! D1494 D(22,16,20,14) -59.0349 -DE/DX = 0.0 ! ! D1495 D(22,16,20,19) 166.3583 -DE/DX = 0.0 ! ! D1496 D(23,16,20,13) -122.3238 -DE/DX = 0.0 ! ! D1497 D(23,16,20,14) -23.4901 -DE/DX = 0.0 ! ! D1498 D(23,16,20,19) -158.0969 -DE/DX = 0.0 ! ! D1499 D(34,16,20,13) 24.71 -DE/DX = 0.0 ! ! D1500 D(34,16,20,14) 123.5437 -DE/DX = 0.0 ! ! D1501 D(34,16,20,19) -11.0631 -DE/DX = 0.0 ! ! D1502 D(40,16,20,13) 82.908 -DE/DX = 0.0 ! ! D1503 D(40,16,20,14) -178.2582 -DE/DX = 0.0 ! ! D1504 D(40,16,20,19) 47.135 -DE/DX = 0.0 ! ! D1505 D(46,16,20,13) 87.937 -DE/DX = 0.0 ! ! D1506 D(46,16,20,14) -173.2293 -DE/DX = 0.0 ! ! D1507 D(46,16,20,19) 52.1639 -DE/DX = 0.0 ! ! D1508 D(47,16,20,13) 163.6539 -DE/DX = 0.0 ! ! D1509 D(47,16,20,14) -97.5124 -DE/DX = 0.0 ! ! D1510 D(47,16,20,19) 127.8808 -DE/DX = 0.0 ! ! D1511 D(4,16,21,14) -98.8026 -DE/DX = 0.0 ! ! D1512 D(4,16,21,24) 35.789 -DE/DX = 0.0 ! ! D1513 D(4,16,21,25) 0.0241 -DE/DX = 0.0 ! ! D1514 D(10,16,21,14) -64.4645 -DE/DX = 0.0 ! ! D1515 D(10,16,21,24) 70.127 -DE/DX = 0.0 ! ! D1516 D(10,16,21,25) 34.3621 -DE/DX = 0.0 ! ! D1517 D(11,16,21,14) -48.0133 -DE/DX = 0.0 ! ! D1518 D(11,16,21,24) 86.5782 -DE/DX = 0.0 ! ! D1519 D(11,16,21,25) 50.8133 -DE/DX = 0.0 ! ! D1520 D(17,16,21,14) 23.4896 -DE/DX = 0.0 ! ! D1521 D(17,16,21,24) 158.0811 -DE/DX = 0.0 ! ! D1522 D(17,16,21,25) 122.3163 -DE/DX = 0.0 ! ! D1523 D(18,16,21,14) 59.0609 -DE/DX = 0.0 ! ! D1524 D(18,16,21,24) -166.3475 -DE/DX = 0.0 ! ! D1525 D(18,16,21,25) 157.8876 -DE/DX = 0.0 ! ! D1526 D(34,16,21,14) -123.4909 -DE/DX = 0.0 ! ! D1527 D(34,16,21,24) 11.1007 -DE/DX = 0.0 ! ! D1528 D(34,16,21,25) -24.6642 -DE/DX = 0.0 ! ! D1529 D(40,16,21,14) 178.2354 -DE/DX = 0.0 ! ! D1530 D(40,16,21,24) -47.1731 -DE/DX = 0.0 ! ! D1531 D(40,16,21,25) -82.938 -DE/DX = 0.0 ! ! D1532 D(46,16,21,14) 97.4019 -DE/DX = 0.0 ! ! D1533 D(46,16,21,24) -128.0065 -DE/DX = 0.0 ! ! D1534 D(46,16,21,25) -163.7714 -DE/DX = 0.0 ! ! D1535 D(47,16,21,14) 173.2134 -DE/DX = 0.0 ! ! D1536 D(47,16,21,24) -52.195 -DE/DX = 0.0 ! ! D1537 D(47,16,21,25) -87.9599 -DE/DX = 0.0 ! ! D1538 D(8,16,23,25) 6.6789 -DE/DX = 0.0 ! ! D1539 D(8,16,23,26) 55.7407 -DE/DX = 0.0 ! ! D1540 D(8,16,23,50) 150.2992 -DE/DX = 0.0 ! ! D1541 D(8,16,23,51) 105.4874 -DE/DX = 0.0 ! ! D1542 D(10,16,23,25) -29.7511 -DE/DX = 0.0 ! ! D1543 D(10,16,23,26) 19.3107 -DE/DX = 0.0 ! ! D1544 D(10,16,23,50) 113.8692 -DE/DX = 0.0 ! ! D1545 D(10,16,23,51) 69.0574 -DE/DX = 0.0 ! ! D1546 D(11,16,23,25) -46.0454 -DE/DX = 0.0 ! ! D1547 D(11,16,23,26) 3.0163 -DE/DX = 0.0 ! ! D1548 D(11,16,23,50) 97.5749 -DE/DX = 0.0 ! ! D1549 D(11,16,23,51) 52.763 -DE/DX = 0.0 ! ! D1550 D(18,16,23,25) 121.6426 -DE/DX = 0.0 ! ! D1551 D(18,16,23,26) 170.7043 -DE/DX = 0.0 ! ! D1552 D(18,16,23,50) -94.7371 -DE/DX = 0.0 ! ! D1553 D(18,16,23,51) -139.5489 -DE/DX = 0.0 ! ! D1554 D(20,16,23,25) 58.7019 -DE/DX = 0.0 ! ! D1555 D(20,16,23,26) 107.7637 -DE/DX = 0.0 ! ! D1556 D(20,16,23,50) -157.6778 -DE/DX = 0.0 ! ! D1557 D(20,16,23,51) 157.5104 -DE/DX = 0.0 ! ! D1558 D(34,16,23,25) -100.5246 -DE/DX = 0.0 ! ! D1559 D(34,16,23,26) -51.4629 -DE/DX = 0.0 ! ! D1560 D(34,16,23,50) 43.0957 -DE/DX = 0.0 ! ! D1561 D(34,16,23,51) -1.7162 -DE/DX = 0.0 ! ! D1562 D(40,16,23,25) -137.0057 -DE/DX = 0.0 ! ! D1563 D(40,16,23,26) -87.944 -DE/DX = 0.0 ! ! D1564 D(40,16,23,50) 6.6146 -DE/DX = 0.0 ! ! D1565 D(40,16,23,51) -38.1973 -DE/DX = 0.0 ! ! D1566 D(46,16,23,25) -163.5523 -DE/DX = 0.0 ! ! D1567 D(46,16,23,26) -114.4906 -DE/DX = 0.0 ! ! D1568 D(46,16,23,50) -19.932 -DE/DX = 0.0 ! ! D1569 D(46,16,23,51) -64.7438 -DE/DX = 0.0 ! ! D1570 D(8,16,34,27) -30.551 -DE/DX = 0.0 ! ! D1571 D(8,16,34,30) -95.7376 -DE/DX = 0.0 ! ! D1572 D(8,16,34,32) -57.1549 -DE/DX = 0.0 ! ! D1573 D(8,16,34,33) 30.4078 -DE/DX = 0.0 ! ! D1574 D(8,16,34,36) 179.9688 -DE/DX = 0.0 ! ! D1575 D(8,16,34,37) 95.5205 -DE/DX = 0.0 ! ! D1576 D(8,16,34,38) 57.0598 -DE/DX = 0.0 ! ! D1577 D(8,16,34,39) 86.3367 -DE/DX = 0.0 ! ! D1578 D(8,16,34,42) 179.9918 -DE/DX = 0.0 ! ! D1579 D(8,16,34,51) -86.4502 -DE/DX = 0.0 ! ! D1580 D(10,16,34,27) -30.5854 -DE/DX = 0.0 ! ! D1581 D(10,16,34,30) -95.7719 -DE/DX = 0.0 ! ! D1582 D(10,16,34,32) -57.1893 -DE/DX = 0.0 ! ! D1583 D(10,16,34,33) 30.3734 -DE/DX = 0.0 ! ! D1584 D(10,16,34,36) 179.9344 -DE/DX = 0.0 ! ! D1585 D(10,16,34,37) 95.4861 -DE/DX = 0.0 ! ! D1586 D(10,16,34,38) 57.0254 -DE/DX = 0.0 ! ! D1587 D(10,16,34,39) 86.3024 -DE/DX = 0.0 ! ! D1588 D(10,16,34,42) 179.9574 -DE/DX = 0.0 ! ! D1589 D(10,16,34,51) -86.4846 -DE/DX = 0.0 ! ! D1590 D(17,16,34,27) -118.3617 -DE/DX = 0.0 ! ! D1591 D(17,16,34,30) 176.4518 -DE/DX = 0.0 ! ! D1592 D(17,16,34,32) -144.9656 -DE/DX = 0.0 ! ! D1593 D(17,16,34,33) -57.4029 -DE/DX = 0.0 ! ! D1594 D(17,16,34,36) 92.1581 -DE/DX = 0.0 ! ! D1595 D(17,16,34,37) 7.7098 -DE/DX = 0.0 ! ! D1596 D(17,16,34,38) -30.7509 -DE/DX = 0.0 ! ! D1597 D(17,16,34,39) -1.4739 -DE/DX = 0.0 ! ! D1598 D(17,16,34,42) 92.1811 -DE/DX = 0.0 ! ! D1599 D(17,16,34,51) -174.2609 -DE/DX = 0.0 ! ! D1600 D(18,16,34,27) -148.0746 -DE/DX = 0.0 ! ! D1601 D(18,16,34,30) 146.7388 -DE/DX = 0.0 ! ! D1602 D(18,16,34,32) -174.6785 -DE/DX = 0.0 ! ! D1603 D(18,16,34,33) -87.1158 -DE/DX = 0.0 ! ! D1604 D(18,16,34,36) 62.4452 -DE/DX = 0.0 ! ! D1605 D(18,16,34,37) -22.0031 -DE/DX = 0.0 ! ! D1606 D(18,16,34,38) -60.4638 -DE/DX = 0.0 ! ! D1607 D(18,16,34,39) -31.1869 -DE/DX = 0.0 ! ! D1608 D(18,16,34,42) 62.4682 -DE/DX = 0.0 ! ! D1609 D(18,16,34,51) 156.0262 -DE/DX = 0.0 ! ! D1610 D(20,16,34,27) -95.6769 -DE/DX = 0.0 ! ! D1611 D(20,16,34,30) -160.8635 -DE/DX = 0.0 ! ! D1612 D(20,16,34,32) -122.2809 -DE/DX = 0.0 ! ! D1613 D(20,16,34,33) -34.7181 -DE/DX = 0.0 ! ! D1614 D(20,16,34,36) 114.8429 -DE/DX = 0.0 ! ! D1615 D(20,16,34,37) 30.3946 -DE/DX = 0.0 ! ! D1616 D(20,16,34,38) -8.0662 -DE/DX = 0.0 ! ! D1617 D(20,16,34,39) 21.2108 -DE/DX = 0.0 ! ! D1618 D(20,16,34,42) 114.8659 -DE/DX = 0.0 ! ! D1619 D(20,16,34,51) -151.5761 -DE/DX = 0.0 ! ! D1620 D(21,16,34,27) 34.5963 -DE/DX = 0.0 ! ! D1621 D(21,16,34,30) -30.5903 -DE/DX = 0.0 ! ! D1622 D(21,16,34,32) 7.9923 -DE/DX = 0.0 ! ! D1623 D(21,16,34,33) 95.5551 -DE/DX = 0.0 ! ! D1624 D(21,16,34,36) -114.8839 -DE/DX = 0.0 ! ! D1625 D(21,16,34,37) 160.6678 -DE/DX = 0.0 ! ! D1626 D(21,16,34,38) 122.2071 -DE/DX = 0.0 ! ! D1627 D(21,16,34,39) 151.484 -DE/DX = 0.0 ! ! D1628 D(21,16,34,42) -114.8609 -DE/DX = 0.0 ! ! D1629 D(21,16,34,51) -21.3029 -DE/DX = 0.0 ! ! D1630 D(22,16,34,27) 87.0228 -DE/DX = 0.0 ! ! D1631 D(22,16,34,30) 21.8362 -DE/DX = 0.0 ! ! D1632 D(22,16,34,32) 60.4188 -DE/DX = 0.0 ! ! D1633 D(22,16,34,33) 147.9816 -DE/DX = 0.0 ! ! D1634 D(22,16,34,36) -62.4575 -DE/DX = 0.0 ! ! D1635 D(22,16,34,37) -146.9058 -DE/DX = 0.0 ! ! D1636 D(22,16,34,38) 174.6335 -DE/DX = 0.0 ! ! D1637 D(22,16,34,39) -156.0895 -DE/DX = 0.0 ! ! D1638 D(22,16,34,42) -62.4345 -DE/DX = 0.0 ! ! D1639 D(22,16,34,51) 31.1236 -DE/DX = 0.0 ! ! D1640 D(23,16,34,27) 57.3268 -DE/DX = 0.0 ! ! D1641 D(23,16,34,30) -7.8597 -DE/DX = 0.0 ! ! D1642 D(23,16,34,32) 30.7229 -DE/DX = 0.0 ! ! D1643 D(23,16,34,33) 118.2857 -DE/DX = 0.0 ! ! D1644 D(23,16,34,36) -92.1534 -DE/DX = 0.0 ! ! D1645 D(23,16,34,37) -176.6017 -DE/DX = 0.0 ! ! D1646 D(23,16,34,38) 144.9376 -DE/DX = 0.0 ! ! D1647 D(23,16,34,39) 174.2146 -DE/DX = 0.0 ! ! D1648 D(23,16,34,42) -92.1304 -DE/DX = 0.0 ! ! D1649 D(23,16,34,51) 1.4276 -DE/DX = 0.0 ! ! D1650 D(4,16,46,39) 49.7199 -DE/DX = 0.0 ! ! D1651 D(4,16,46,42) -44.8842 -DE/DX = 0.0 ! ! D1652 D(4,16,46,43) 16.1355 -DE/DX = 0.0 ! ! D1653 D(4,16,46,44) -53.1594 -DE/DX = 0.0 ! ! D1654 D(4,16,46,45) 81.2347 -DE/DX = 0.0 ! ! D1655 D(8,16,46,39) -35.292 -DE/DX = 0.0 ! ! D1656 D(8,16,46,42) -129.8961 -DE/DX = 0.0 ! ! D1657 D(8,16,46,43) -68.8764 -DE/DX = 0.0 ! ! D1658 D(8,16,46,44) -138.1712 -DE/DX = 0.0 ! ! D1659 D(8,16,46,45) -3.7772 -DE/DX = 0.0 ! ! D1660 D(10,16,46,39) 7.8372 -DE/DX = 0.0 ! ! D1661 D(10,16,46,42) -86.7669 -DE/DX = 0.0 ! ! D1662 D(10,16,46,43) -25.7472 -DE/DX = 0.0 ! ! D1663 D(10,16,46,44) -95.042 -DE/DX = 0.0 ! ! D1664 D(10,16,46,45) 39.352 -DE/DX = 0.0 ! ! D1665 D(11,16,46,39) 0.0091 -DE/DX = 0.0 ! ! D1666 D(11,16,46,42) -94.595 -DE/DX = 0.0 ! ! D1667 D(11,16,46,43) -33.5753 -DE/DX = 0.0 ! ! D1668 D(11,16,46,44) -102.8701 -DE/DX = 0.0 ! ! D1669 D(11,16,46,45) 31.5239 -DE/DX = 0.0 ! ! D1670 D(18,16,46,39) -98.8255 -DE/DX = 0.0 ! ! D1671 D(18,16,46,42) 166.5704 -DE/DX = 0.0 ! ! D1672 D(18,16,46,43) -132.4099 -DE/DX = 0.0 ! ! D1673 D(18,16,46,44) 158.2953 -DE/DX = 0.0 ! ! D1674 D(18,16,46,45) -67.3107 -DE/DX = 0.0 ! ! D1675 D(20,16,46,39) -84.8236 -DE/DX = 0.0 ! ! D1676 D(20,16,46,42) -179.4277 -DE/DX = 0.0 ! ! D1677 D(20,16,46,43) -118.408 -DE/DX = 0.0 ! ! D1678 D(20,16,46,44) 172.2971 -DE/DX = 0.0 ! ! D1679 D(20,16,46,45) -53.3088 -DE/DX = 0.0 ! ! D1680 D(21,16,46,39) -150.6103 -DE/DX = 0.0 ! ! D1681 D(21,16,46,42) 114.7856 -DE/DX = 0.0 ! ! D1682 D(21,16,46,43) 175.8053 -DE/DX = 0.0 ! ! D1683 D(21,16,46,44) 106.5104 -DE/DX = 0.0 ! ! D1684 D(21,16,46,45) -119.0955 -DE/DX = 0.0 ! ! D1685 D(22,16,46,39) 164.8527 -DE/DX = 0.0 ! ! D1686 D(22,16,46,42) 70.2486 -DE/DX = 0.0 ! ! D1687 D(22,16,46,43) 131.2683 -DE/DX = 0.0 ! ! D1688 D(22,16,46,44) 61.9734 -DE/DX = 0.0 ! ! D1689 D(22,16,46,45) -163.6325 -DE/DX = 0.0 ! ! D1690 D(23,16,46,39) 129.4396 -DE/DX = 0.0 ! ! D1691 D(23,16,46,42) 34.8355 -DE/DX = 0.0 ! ! D1692 D(23,16,46,43) 95.8552 -DE/DX = 0.0 ! ! D1693 D(23,16,46,44) 26.5604 -DE/DX = 0.0 ! ! D1694 D(23,16,46,45) 160.9545 -DE/DX = 0.0 ! ! D1695 D(4,16,47,42) 94.5622 -DE/DX = 0.0 ! ! D1696 D(4,16,47,48) 102.9057 -DE/DX = 0.0 ! ! D1697 D(4,16,47,49) 33.5406 -DE/DX = 0.0 ! ! D1698 D(4,16,47,50) -31.5555 -DE/DX = 0.0 ! ! D1699 D(4,16,47,51) -0.0057 -DE/DX = 0.0 ! ! D1700 D(8,16,47,42) 129.8518 -DE/DX = 0.0 ! ! D1701 D(8,16,47,48) 138.1953 -DE/DX = 0.0 ! ! D1702 D(8,16,47,49) 68.8302 -DE/DX = 0.0 ! ! D1703 D(8,16,47,50) 3.734 -DE/DX = 0.0 ! ! D1704 D(8,16,47,51) 35.2839 -DE/DX = 0.0 ! ! D1705 D(10,16,47,42) 86.6186 -DE/DX = 0.0 ! ! D1706 D(10,16,47,48) 94.9621 -DE/DX = 0.0 ! ! D1707 D(10,16,47,49) 25.5969 -DE/DX = 0.0 ! ! D1708 D(10,16,47,50) -39.4992 -DE/DX = 0.0 ! ! D1709 D(10,16,47,51) -7.9494 -DE/DX = 0.0 ! ! D1710 D(11,16,47,42) 44.8052 -DE/DX = 0.0 ! ! D1711 D(11,16,47,48) 53.1487 -DE/DX = 0.0 ! ! D1712 D(11,16,47,49) -16.2165 -DE/DX = 0.0 ! ! D1713 D(11,16,47,50) -81.3126 -DE/DX = 0.0 ! ! D1714 D(11,16,47,51) -49.7628 -DE/DX = 0.0 ! ! D1715 D(17,16,47,42) -34.8181 -DE/DX = 0.0 ! ! D1716 D(17,16,47,48) -26.4746 -DE/DX = 0.0 ! ! D1717 D(17,16,47,49) -95.8397 -DE/DX = 0.0 ! ! D1718 D(17,16,47,50) -160.9358 -DE/DX = 0.0 ! ! D1719 D(17,16,47,51) -129.386 -DE/DX = 0.0 ! ! D1720 D(18,16,47,42) -70.252 -DE/DX = 0.0 ! ! D1721 D(18,16,47,48) -61.9086 -DE/DX = 0.0 ! ! D1722 D(18,16,47,49) -131.2737 -DE/DX = 0.0 ! ! D1723 D(18,16,47,50) 163.6302 -DE/DX = 0.0 ! ! D1724 D(18,16,47,51) -164.82 -DE/DX = 0.0 ! ! D1725 D(20,16,47,42) -114.6848 -DE/DX = 0.0 ! ! D1726 D(20,16,47,48) -106.3414 -DE/DX = 0.0 ! ! D1727 D(20,16,47,49) -175.7065 -DE/DX = 0.0 ! ! D1728 D(20,16,47,50) 119.1974 -DE/DX = 0.0 ! ! D1729 D(20,16,47,51) 150.7472 -DE/DX = 0.0 ! ! D1730 D(21,16,47,42) 179.4426 -DE/DX = 0.0 ! ! D1731 D(21,16,47,48) -172.2139 -DE/DX = 0.0 ! ! D1732 D(21,16,47,49) 118.4209 -DE/DX = 0.0 ! ! D1733 D(21,16,47,50) 53.3248 -DE/DX = 0.0 ! ! D1734 D(21,16,47,51) 84.8746 -DE/DX = 0.0 ! ! D1735 D(22,16,47,42) -166.6305 -DE/DX = 0.0 ! ! D1736 D(22,16,47,48) -158.287 -DE/DX = 0.0 ! ! D1737 D(22,16,47,49) 132.3478 -DE/DX = 0.0 ! ! D1738 D(22,16,47,50) 67.2517 -DE/DX = 0.0 ! ! D1739 D(22,16,47,51) 98.8015 -DE/DX = 0.0 ! ! D1740 D(11,17,20,8) -7.3186 -DE/DX = 0.0 ! ! D1741 D(11,17,20,14) 7.7492 -DE/DX = 0.0 ! ! D1742 D(11,17,20,19) -104.4838 -DE/DX = 0.0 ! ! D1743 D(11,17,20,21) 53.4459 -DE/DX = 0.0 ! ! D1744 D(15,17,20,8) 20.6545 -DE/DX = 0.0 ! ! D1745 D(15,17,20,14) 35.7223 -DE/DX = 0.0 ! ! D1746 D(15,17,20,19) -76.5107 -DE/DX = 0.0 ! ! D1747 D(15,17,20,21) 81.419 -DE/DX = 0.0 ! ! D1748 D(39,17,20,8) -29.8962 -DE/DX = 0.0 ! ! D1749 D(39,17,20,14) -14.8284 -DE/DX = 0.0 ! ! D1750 D(39,17,20,19) -127.0614 -DE/DX = 0.0 ! ! D1751 D(39,17,20,21) 30.8683 -DE/DX = 0.0 ! ! D1752 D(45,17,20,8) -105.8531 -DE/DX = 0.0 ! ! D1753 D(45,17,20,14) -90.7854 -DE/DX = 0.0 ! ! D1754 D(45,17,20,19) 156.9816 -DE/DX = 0.0 ! ! D1755 D(45,17,20,21) -45.0886 -DE/DX = 0.0 ! ! D1756 D(46,17,20,8) -97.0367 -DE/DX = 0.0 ! ! D1757 D(46,17,20,14) -81.969 -DE/DX = 0.0 ! ! D1758 D(46,17,20,19) 165.798 -DE/DX = 0.0 ! ! D1759 D(46,17,20,21) -36.2722 -DE/DX = 0.0 ! ! D1760 D(13,17,39,33) -32.9987 -DE/DX = 0.0 ! ! D1761 D(13,17,39,34) -89.1284 -DE/DX = 0.0 ! ! D1762 D(13,17,39,37) -101.0955 -DE/DX = 0.0 ! ! D1763 D(13,17,39,38) -60.1853 -DE/DX = 0.0 ! ! D1764 D(13,17,39,41) 178.2144 -DE/DX = 0.0 ! ! D1765 D(13,17,39,43) -167.0067 -DE/DX = 0.0 ! ! D1766 D(15,17,39,33) -43.3238 -DE/DX = 0.0 ! ! D1767 D(15,17,39,34) -99.4535 -DE/DX = 0.0 ! ! D1768 D(15,17,39,37) -111.4206 -DE/DX = 0.0 ! ! D1769 D(15,17,39,38) -70.5104 -DE/DX = 0.0 ! ! D1770 D(15,17,39,41) 167.8893 -DE/DX = 0.0 ! ! D1771 D(15,17,39,43) -177.3318 -DE/DX = 0.0 ! ! D1772 D(16,17,39,33) 54.4751 -DE/DX = 0.0 ! ! D1773 D(16,17,39,34) -1.6546 -DE/DX = 0.0 ! ! D1774 D(16,17,39,37) -13.6217 -DE/DX = 0.0 ! ! D1775 D(16,17,39,38) 27.2885 -DE/DX = 0.0 ! ! D1776 D(16,17,39,41) -94.3118 -DE/DX = 0.0 ! ! D1777 D(16,17,39,43) -79.5329 -DE/DX = 0.0 ! ! D1778 D(18,17,39,33) 82.3793 -DE/DX = 0.0 ! ! D1779 D(18,17,39,34) 26.2497 -DE/DX = 0.0 ! ! D1780 D(18,17,39,37) 14.2826 -DE/DX = 0.0 ! ! D1781 D(18,17,39,38) 55.1927 -DE/DX = 0.0 ! ! D1782 D(18,17,39,41) -66.4075 -DE/DX = 0.0 ! ! D1783 D(18,17,39,43) -51.6287 -DE/DX = 0.0 ! ! D1784 D(20,17,39,33) 28.6373 -DE/DX = 0.0 ! ! D1785 D(20,17,39,34) -27.4924 -DE/DX = 0.0 ! ! D1786 D(20,17,39,37) -39.4594 -DE/DX = 0.0 ! ! D1787 D(20,17,39,38) 1.4507 -DE/DX = 0.0 ! ! D1788 D(20,17,39,41) -120.1496 -DE/DX = 0.0 ! ! D1789 D(20,17,39,43) -105.3707 -DE/DX = 0.0 ! ! D1790 D(11,17,46,34) 1.6322 -DE/DX = 0.0 ! ! D1791 D(11,17,46,40) -27.3573 -DE/DX = 0.0 ! ! D1792 D(11,17,46,42) 13.5881 -DE/DX = 0.0 ! ! D1793 D(11,17,46,43) 79.5611 -DE/DX = 0.0 ! ! D1794 D(11,17,46,44) 94.4058 -DE/DX = 0.0 ! ! D1795 D(11,17,46,47) -54.5614 -DE/DX = 0.0 ! ! D1796 D(13,17,46,34) 27.4261 -DE/DX = 0.0 ! ! D1797 D(13,17,46,40) -1.5634 -DE/DX = 0.0 ! ! D1798 D(13,17,46,42) 39.382 -DE/DX = 0.0 ! ! D1799 D(13,17,46,43) 105.3549 -DE/DX = 0.0 ! ! D1800 D(13,17,46,44) 120.1997 -DE/DX = 0.0 ! ! D1801 D(13,17,46,47) -28.7675 -DE/DX = 0.0 ! ! D1802 D(15,17,46,34) -26.2601 -DE/DX = 0.0 ! ! D1803 D(15,17,46,40) -55.2496 -DE/DX = 0.0 ! ! D1804 D(15,17,46,42) -14.3042 -DE/DX = 0.0 ! ! D1805 D(15,17,46,43) 51.6687 -DE/DX = 0.0 ! ! D1806 D(15,17,46,44) 66.5135 -DE/DX = 0.0 ! ! D1807 D(15,17,46,47) -82.4537 -DE/DX = 0.0 ! ! D1808 D(18,17,46,34) 99.4631 -DE/DX = 0.0 ! ! D1809 D(18,17,46,40) 70.4736 -DE/DX = 0.0 ! ! D1810 D(18,17,46,42) 111.419 -DE/DX = 0.0 ! ! D1811 D(18,17,46,43) 177.3919 -DE/DX = 0.0 ! ! D1812 D(18,17,46,44) -167.7633 -DE/DX = 0.0 ! ! D1813 D(18,17,46,47) 43.2695 -DE/DX = 0.0 ! ! D1814 D(20,17,46,34) 89.0977 -DE/DX = 0.0 ! ! D1815 D(20,17,46,40) 60.1082 -DE/DX = 0.0 ! ! D1816 D(20,17,46,42) 101.0536 -DE/DX = 0.0 ! ! D1817 D(20,17,46,43) 167.0265 -DE/DX = 0.0 ! ! D1818 D(20,17,46,44) -178.1287 -DE/DX = 0.0 ! ! D1819 D(20,17,46,47) 32.9041 -DE/DX = 0.0 ! ! D1820 D(13,20,21,22) 104.128 -DE/DX = 0.0 ! ! D1821 D(13,20,21,23) 70.5574 -DE/DX = 0.0 ! ! D1822 D(13,20,21,24) -10.7981 -DE/DX = 0.0 ! ! D1823 D(13,20,21,25) 0.0207 -DE/DX = 0.0 ! ! D1824 D(17,20,21,22) 33.5638 -DE/DX = 0.0 ! ! D1825 D(17,20,21,23) -0.0068 -DE/DX = 0.0 ! ! D1826 D(17,20,21,24) -81.3623 -DE/DX = 0.0 ! ! D1827 D(17,20,21,25) -70.5435 -DE/DX = 0.0 ! ! D1828 D(18,20,21,22) -0.042 -DE/DX = 0.0 ! ! D1829 D(18,20,21,23) -33.6126 -DE/DX = 0.0 ! ! D1830 D(18,20,21,24) -114.9681 -DE/DX = 0.0 ! ! D1831 D(18,20,21,25) -104.1493 -DE/DX = 0.0 ! ! D1832 D(19,20,21,22) 114.9755 -DE/DX = 0.0 ! ! D1833 D(19,20,21,23) 81.4049 -DE/DX = 0.0 ! ! D1834 D(19,20,21,24) 0.0494 -DE/DX = 0.0 ! ! D1835 D(19,20,21,25) 10.8682 -DE/DX = 0.0 ! ! D1836 D(23,21,22,16) 109.8831 -DE/DX = 0.0 ! ! D1837 D(8,21,23,4) 7.3631 -DE/DX = 0.0 ! ! D1838 D(8,21,23,26) -20.5605 -DE/DX = 0.0 ! ! D1839 D(8,21,23,47) 97.0063 -DE/DX = 0.0 ! ! D1840 D(8,21,23,50) 105.773 -DE/DX = 0.0 ! ! D1841 D(8,21,23,51) 30.0136 -DE/DX = 0.0 ! ! D1842 D(14,21,23,4) -7.6969 -DE/DX = 0.0 ! ! D1843 D(14,21,23,26) -35.6206 -DE/DX = 0.0 ! ! D1844 D(14,21,23,47) 81.9463 -DE/DX = 0.0 ! ! D1845 D(14,21,23,50) 90.7129 -DE/DX = 0.0 ! ! D1846 D(14,21,23,51) 14.9536 -DE/DX = 0.0 ! ! D1847 D(20,21,23,4) -53.371 -DE/DX = 0.0 ! ! D1848 D(20,21,23,26) -81.2946 -DE/DX = 0.0 ! ! D1849 D(20,21,23,47) 36.2722 -DE/DX = 0.0 ! ! D1850 D(20,21,23,50) 45.0389 -DE/DX = 0.0 ! ! D1851 D(20,21,23,51) -30.7205 -DE/DX = 0.0 ! ! D1852 D(24,21,23,4) 104.5267 -DE/DX = 0.0 ! ! D1853 D(24,21,23,26) 76.6031 -DE/DX = 0.0 ! ! D1854 D(24,21,23,47) -165.8301 -DE/DX = 0.0 ! ! D1855 D(24,21,23,50) -157.0634 -DE/DX = 0.0 ! ! D1856 D(24,21,23,51) 127.1772 -DE/DX = 0.0 ! ! D1857 D(14,21,25,1) 29.3503 -DE/DX = 0.0 ! ! D1858 D(14,21,25,4) 79.9823 -DE/DX = 0.0 ! ! D1859 D(14,21,25,6) 0.0003 -DE/DX = 0.0 ! ! D1860 D(14,21,25,26) 126.425 -DE/DX = 0.0 ! ! D1861 D(16,21,25,1) -50.6612 -DE/DX = 0.0 ! ! D1862 D(16,21,25,4) -0.0291 -DE/DX = 0.0 ! ! D1863 D(16,21,25,6) -80.0112 -DE/DX = 0.0 ! ! D1864 D(16,21,25,26) 46.4136 -DE/DX = 0.0 ! ! D1865 D(20,21,25,1) -0.013 -DE/DX = 0.0 ! ! D1866 D(20,21,25,4) 50.619 -DE/DX = 0.0 ! ! D1867 D(20,21,25,6) -29.363 -DE/DX = 0.0 ! ! D1868 D(20,21,25,26) 97.0617 -DE/DX = 0.0 ! ! D1869 D(22,21,25,1) -97.1146 -DE/DX = 0.0 ! ! D1870 D(22,21,25,4) -46.4826 -DE/DX = 0.0 ! ! D1871 D(22,21,25,6) -126.4646 -DE/DX = 0.0 ! ! D1872 D(22,21,25,26) -0.0399 -DE/DX = 0.0 ! ! D1873 D(16,23,25,1) 53.4304 -DE/DX = 0.0 ! ! D1874 D(16,23,25,6) 7.6809 -DE/DX = 0.0 ! ! D1875 D(16,23,25,8) -7.3301 -DE/DX = 0.0 ! ! D1876 D(16,23,25,24) -104.5147 -DE/DX = 0.0 ! ! D1877 D(22,23,25,1) 81.3756 -DE/DX = 0.0 ! ! D1878 D(22,23,25,6) 35.6261 -DE/DX = 0.0 ! ! D1879 D(22,23,25,8) 20.6151 -DE/DX = 0.0 ! ! D1880 D(22,23,25,24) -76.5695 -DE/DX = 0.0 ! ! D1881 D(47,23,25,1) 30.7841 -DE/DX = 0.0 ! ! D1882 D(47,23,25,6) -14.9654 -DE/DX = 0.0 ! ! D1883 D(47,23,25,8) -29.9764 -DE/DX = 0.0 ! ! D1884 D(47,23,25,24) -127.161 -DE/DX = 0.0 ! ! D1885 D(50,23,25,1) -44.9867 -DE/DX = 0.0 ! ! D1886 D(50,23,25,6) -90.7362 -DE/DX = 0.0 ! ! D1887 D(50,23,25,8) -105.7472 -DE/DX = 0.0 ! ! D1888 D(50,23,25,24) 157.0682 -DE/DX = 0.0 ! ! D1889 D(51,23,25,1) -36.2184 -DE/DX = 0.0 ! ! D1890 D(51,23,25,6) -81.9679 -DE/DX = 0.0 ! ! D1891 D(51,23,25,8) -96.9789 -DE/DX = 0.0 ! ! D1892 D(51,23,25,24) 165.8365 -DE/DX = 0.0 ! ! D1893 D(25,23,26,4) 82.1211 -DE/DX = 0.0 ! ! D1894 D(4,23,47,34) -1.6378 -DE/DX = 0.0 ! ! D1895 D(4,23,47,40) 27.3238 -DE/DX = 0.0 ! ! D1896 D(4,23,47,42) -13.5723 -DE/DX = 0.0 ! ! D1897 D(4,23,47,46) 54.5322 -DE/DX = 0.0 ! ! D1898 D(4,23,47,48) -94.5015 -DE/DX = 0.0 ! ! D1899 D(4,23,47,49) -79.6294 -DE/DX = 0.0 ! ! D1900 D(21,23,47,34) -89.0373 -DE/DX = 0.0 ! ! D1901 D(21,23,47,40) -60.0757 -DE/DX = 0.0 ! ! D1902 D(21,23,47,42) -100.9718 -DE/DX = 0.0 ! ! D1903 D(21,23,47,46) -32.8673 -DE/DX = 0.0 ! ! D1904 D(21,23,47,48) 178.099 -DE/DX = 0.0 ! ! D1905 D(21,23,47,49) -167.0289 -DE/DX = 0.0 ! ! D1906 D(22,23,47,34) -99.3779 -DE/DX = 0.0 ! ! D1907 D(22,23,47,40) -70.4162 -DE/DX = 0.0 ! ! D1908 D(22,23,47,42) -111.3123 -DE/DX = 0.0 ! ! D1909 D(22,23,47,46) -43.2078 -DE/DX = 0.0 ! ! D1910 D(22,23,47,48) 167.7584 -DE/DX = 0.0 ! ! D1911 D(22,23,47,49) -177.3695 -DE/DX = 0.0 ! ! D1912 D(25,23,47,34) -27.3629 -DE/DX = 0.0 ! ! D1913 D(25,23,47,40) 1.5988 -DE/DX = 0.0 ! ! D1914 D(25,23,47,42) -39.2973 -DE/DX = 0.0 ! ! D1915 D(25,23,47,46) 28.8072 -DE/DX = 0.0 ! ! D1916 D(25,23,47,48) -120.2266 -DE/DX = 0.0 ! ! D1917 D(25,23,47,49) -105.3545 -DE/DX = 0.0 ! ! D1918 D(26,23,47,34) 26.251 -DE/DX = 0.0 ! ! D1919 D(26,23,47,40) 55.2126 -DE/DX = 0.0 ! ! D1920 D(26,23,47,42) 14.3165 -DE/DX = 0.0 ! ! D1921 D(26,23,47,46) 82.421 -DE/DX = 0.0 ! ! D1922 D(26,23,47,48) -66.6127 -DE/DX = 0.0 ! ! D1923 D(26,23,47,49) -51.7406 -DE/DX = 0.0 ! ! D1924 D(16,23,51,27) -54.6024 -DE/DX = 0.0 ! ! D1925 D(16,23,51,30) 13.6001 -DE/DX = 0.0 ! ! D1926 D(16,23,51,32) -27.3998 -DE/DX = 0.0 ! ! D1927 D(16,23,51,34) 1.6018 -DE/DX = 0.0 ! ! D1928 D(16,23,51,49) 79.5983 -DE/DX = 0.0 ! ! D1929 D(16,23,51,52) 94.3563 -DE/DX = 0.0 ! ! D1930 D(21,23,51,27) -28.8729 -DE/DX = 0.0 ! ! D1931 D(21,23,51,30) 39.3296 -DE/DX = 0.0 ! ! D1932 D(21,23,51,32) -1.6703 -DE/DX = 0.0 ! ! D1933 D(21,23,51,34) 27.3313 -DE/DX = 0.0 ! ! D1934 D(21,23,51,49) 105.3278 -DE/DX = 0.0 ! ! D1935 D(21,23,51,52) 120.0858 -DE/DX = 0.0 ! ! D1936 D(22,23,51,27) -82.4862 -DE/DX = 0.0 ! ! D1937 D(22,23,51,30) -14.2838 -DE/DX = 0.0 ! ! D1938 D(22,23,51,32) -55.2836 -DE/DX = 0.0 ! ! D1939 D(22,23,51,34) -26.282 -DE/DX = 0.0 ! ! D1940 D(22,23,51,49) 51.7145 -DE/DX = 0.0 ! ! D1941 D(22,23,51,52) 66.4725 -DE/DX = 0.0 ! ! D1942 D(25,23,51,27) 32.8181 -DE/DX = 0.0 ! ! D1943 D(25,23,51,30) 101.0206 -DE/DX = 0.0 ! ! D1944 D(25,23,51,32) 60.0208 -DE/DX = 0.0 ! ! D1945 D(25,23,51,34) 89.0223 -DE/DX = 0.0 ! ! D1946 D(25,23,51,49) 167.0189 -DE/DX = 0.0 ! ! D1947 D(25,23,51,52) -178.2231 -DE/DX = 0.0 ! ! D1948 D(26,23,51,27) 43.1298 -DE/DX = 0.0 ! ! D1949 D(26,23,51,30) 111.3323 -DE/DX = 0.0 ! ! D1950 D(26,23,51,32) 70.3325 -DE/DX = 0.0 ! ! D1951 D(26,23,51,34) 99.334 -DE/DX = 0.0 ! ! D1952 D(26,23,51,49) 177.3306 -DE/DX = 0.0 ! ! D1953 D(26,23,51,52) -167.9114 -DE/DX = 0.0 ! ! D1954 D(2,27,29,35) 42.7931 -DE/DX = 0.0 ! ! D1955 D(2,27,29,37) 80.7878 -DE/DX = 0.0 ! ! D1956 D(3,27,29,35) 46.2748 -DE/DX = 0.0 ! ! D1957 D(3,27,29,37) 84.2695 -DE/DX = 0.0 ! ! D1958 D(4,27,29,35) -27.0337 -DE/DX = 0.0 ! ! D1959 D(4,27,29,37) 10.961 -DE/DX = 0.0 ! ! D1960 D(32,27,29,35) -64.5791 -DE/DX = 0.0 ! ! D1961 D(32,27,29,37) -26.5844 -DE/DX = 0.0 ! ! D1962 D(34,27,29,35) -47.4234 -DE/DX = 0.0 ! ! D1963 D(34,27,29,37) -9.4287 -DE/DX = 0.0 ! ! D1964 D(51,27,29,35) -89.5681 -DE/DX = 0.0 ! ! D1965 D(51,27,29,37) -51.5734 -DE/DX = 0.0 ! ! D1966 D(2,27,30,36) -88.7973 -DE/DX = 0.0 ! ! D1967 D(2,27,30,37) -105.0456 -DE/DX = 0.0 ! ! D1968 D(2,27,30,42) -54.9097 -DE/DX = 0.0 ! ! D1969 D(2,27,30,49) 10.9331 -DE/DX = 0.0 ! ! D1970 D(2,27,30,52) 49.7274 -DE/DX = 0.0 ! ! D1971 D(3,27,30,36) -14.9737 -DE/DX = 0.0 ! ! D1972 D(3,27,30,37) -31.2219 -DE/DX = 0.0 ! ! D1973 D(3,27,30,42) 18.914 -DE/DX = 0.0 ! ! D1974 D(3,27,30,49) 84.7567 -DE/DX = 0.0 ! ! D1975 D(3,27,30,52) 123.551 -DE/DX = 0.0 ! ! D1976 D(4,27,30,36) -75.5284 -DE/DX = 0.0 ! ! D1977 D(4,27,30,37) -91.7767 -DE/DX = 0.0 ! ! D1978 D(4,27,30,42) -41.6408 -DE/DX = 0.0 ! ! D1979 D(4,27,30,49) 24.202 -DE/DX = 0.0 ! ! D1980 D(4,27,30,52) 62.9963 -DE/DX = 0.0 ! ! D1981 D(31,27,30,36) 44.7158 -DE/DX = 0.0 ! ! D1982 D(31,27,30,37) 28.4675 -DE/DX = 0.0 ! ! D1983 D(31,27,30,42) 78.6034 -DE/DX = 0.0 ! ! D1984 D(31,27,30,49) 144.4461 -DE/DX = 0.0 ! ! D1985 D(31,27,30,52) -176.7595 -DE/DX = 0.0 ! ! D1986 D(33,27,30,36) 16.2537 -DE/DX = 0.0 ! ! D1987 D(33,27,30,37) 0.0055 -DE/DX = 0.0 ! ! D1988 D(33,27,30,42) 50.1414 -DE/DX = 0.0 ! ! D1989 D(33,27,30,49) 115.9841 -DE/DX = 0.0 ! ! D1990 D(33,27,30,52) 154.7784 -DE/DX = 0.0 ! ! D1991 D(29,27,31,3) -155.7547 -DE/DX = 0.0 ! ! D1992 D(33,27,31,3) -86.022 -DE/DX = 0.0 ! ! D1993 D(30,27,32,4) -174.9543 -DE/DX = 0.0 ! ! D1994 D(34,27,32,4) 107.4004 -DE/DX = 0.0 ! ! D1995 D(51,27,32,4) -89.1692 -DE/DX = 0.0 ! ! D1996 D(2,27,33,11) 43.8743 -DE/DX = 0.0 ! ! D1997 D(2,27,33,35) -179.5206 -DE/DX = 0.0 ! ! D1998 D(2,27,33,37) 137.1786 -DE/DX = 0.0 ! ! D1999 D(2,27,33,38) 88.9326 -DE/DX = 0.0 ! ! D2000 D(2,27,33,39) 88.7288 -DE/DX = 0.0 ! ! D2001 D(4,27,33,11) -0.0151 -DE/DX = 0.0 ! ! D2002 D(4,27,33,35) 136.59 -DE/DX = 0.0 ! ! D2003 D(4,27,33,37) 93.2893 -DE/DX = 0.0 ! ! D2004 D(4,27,33,38) 45.0432 -DE/DX = 0.0 ! ! D2005 D(4,27,33,39) 44.8394 -DE/DX = 0.0 ! ! D2006 D(28,27,33,11) -136.5558 -DE/DX = 0.0 ! ! D2007 D(28,27,33,35) 0.0494 -DE/DX = 0.0 ! ! D2008 D(28,27,33,37) -43.2514 -DE/DX = 0.0 ! ! D2009 D(28,27,33,38) -91.4974 -DE/DX = 0.0 ! ! D2010 D(28,27,33,39) -91.7013 -DE/DX = 0.0 ! ! D2011 D(30,27,33,11) -93.3111 -DE/DX = 0.0 ! ! D2012 D(30,27,33,35) 43.294 -DE/DX = 0.0 ! ! D2013 D(30,27,33,37) -0.0067 -DE/DX = 0.0 ! ! D2014 D(30,27,33,38) -48.2527 -DE/DX = 0.0 ! ! D2015 D(30,27,33,39) -48.4566 -DE/DX = 0.0 ! ! D2016 D(32,27,33,11) -45.0408 -DE/DX = 0.0 ! ! D2017 D(32,27,33,35) 91.5643 -DE/DX = 0.0 ! ! D2018 D(32,27,33,37) 48.2635 -DE/DX = 0.0 ! ! D2019 D(32,27,33,38) 0.0175 -DE/DX = 0.0 ! ! D2020 D(32,27,33,39) -0.1863 -DE/DX = 0.0 ! ! D2021 D(51,27,33,11) -44.8941 -DE/DX = 0.0 ! ! D2022 D(51,27,33,35) 91.7111 -DE/DX = 0.0 ! ! D2023 D(51,27,33,37) 48.4103 -DE/DX = 0.0 ! ! D2024 D(51,27,33,38) 0.1643 -DE/DX = 0.0 ! ! D2025 D(51,27,33,39) -0.0396 -DE/DX = 0.0 ! ! D2026 D(2,27,34,11) -44.6516 -DE/DX = 0.0 ! ! D2027 D(2,27,34,16) 11.017 -DE/DX = 0.0 ! ! D2028 D(2,27,34,36) 172.9377 -DE/DX = 0.0 ! ! D2029 D(2,27,34,37) -135.6157 -DE/DX = 0.0 ! ! D2030 D(2,27,34,38) -82.5675 -DE/DX = 0.0 ! ! D2031 D(2,27,34,39) -82.5135 -DE/DX = 0.0 ! ! D2032 D(2,27,34,40) 42.756 -DE/DX = 0.0 ! ! D2033 D(2,27,34,42) 137.4714 -DE/DX = 0.0 ! ! D2034 D(2,27,34,47) 68.3981 -DE/DX = 0.0 ! ! D2035 D(3,27,34,11) 1.679 -DE/DX = 0.0 ! ! D2036 D(3,27,34,16) 57.3476 -DE/DX = 0.0 ! ! D2037 D(3,27,34,36) -140.7317 -DE/DX = 0.0 ! ! D2038 D(3,27,34,37) -89.285 -DE/DX = 0.0 ! ! D2039 D(3,27,34,38) -36.2369 -DE/DX = 0.0 ! ! D2040 D(3,27,34,39) -36.1829 -DE/DX = 0.0 ! ! D2041 D(3,27,34,40) 89.0866 -DE/DX = 0.0 ! ! D2042 D(3,27,34,42) -176.198 -DE/DX = 0.0 ! ! D2043 D(3,27,34,47) 114.7288 -DE/DX = 0.0 ! ! D2044 D(28,27,34,11) 148.5323 -DE/DX = 0.0 ! ! D2045 D(28,27,34,16) -155.7991 -DE/DX = 0.0 ! ! D2046 D(28,27,34,36) 6.1216 -DE/DX = 0.0 ! ! D2047 D(28,27,34,37) 57.5683 -DE/DX = 0.0 ! ! D2048 D(28,27,34,38) 110.6164 -DE/DX = 0.0 ! ! D2049 D(28,27,34,39) 110.6704 -DE/DX = 0.0 ! ! D2050 D(28,27,34,40) -124.0601 -DE/DX = 0.0 ! ! D2051 D(28,27,34,42) -29.3447 -DE/DX = 0.0 ! ! D2052 D(28,27,34,47) -98.4179 -DE/DX = 0.0 ! ! D2053 D(29,27,34,11) 101.4035 -DE/DX = 0.0 ! ! D2054 D(29,27,34,16) 157.0721 -DE/DX = 0.0 ! ! D2055 D(29,27,34,36) -41.0072 -DE/DX = 0.0 ! ! D2056 D(29,27,34,37) 10.4394 -DE/DX = 0.0 ! ! D2057 D(29,27,34,38) 63.4876 -DE/DX = 0.0 ! ! D2058 D(29,27,34,39) 63.5416 -DE/DX = 0.0 ! ! D2059 D(29,27,34,40) -171.1889 -DE/DX = 0.0 ! ! D2060 D(29,27,34,42) -76.4735 -DE/DX = 0.0 ! ! D2061 D(29,27,34,47) -145.5468 -DE/DX = 0.0 ! ! D2062 D(31,27,34,11) 49.8436 -DE/DX = 0.0 ! ! D2063 D(31,27,34,16) 105.5122 -DE/DX = 0.0 ! ! D2064 D(31,27,34,36) -92.5671 -DE/DX = 0.0 ! ! D2065 D(31,27,34,37) -41.1205 -DE/DX = 0.0 ! ! D2066 D(31,27,34,38) 11.9276 -DE/DX = 0.0 ! ! D2067 D(31,27,34,39) 11.9816 -DE/DX = 0.0 ! ! D2068 D(31,27,34,40) 137.2511 -DE/DX = 0.0 ! ! D2069 D(31,27,34,42) -128.0335 -DE/DX = 0.0 ! ! D2070 D(31,27,34,47) 162.8933 -DE/DX = 0.0 ! ! D2071 D(2,27,46,17) -45.8604 -DE/DX = 0.0 ! ! D2072 D(2,27,46,43) -147.0021 -DE/DX = 0.0 ! ! D2073 D(2,27,46,44) 167.1988 -DE/DX = 0.0 ! ! D2074 D(2,27,46,45) -92.832 -DE/DX = 0.0 ! ! D2075 D(3,27,46,17) -0.0224 -DE/DX = 0.0 ! ! D2076 D(3,27,46,43) -101.164 -DE/DX = 0.0 ! ! D2077 D(3,27,46,44) -146.9632 -DE/DX = 0.0 ! ! D2078 D(3,27,46,45) -46.994 -DE/DX = 0.0 ! ! D2079 D(28,27,46,17) 146.9425 -DE/DX = 0.0 ! ! D2080 D(28,27,46,43) 45.8009 -DE/DX = 0.0 ! ! D2081 D(28,27,46,44) 0.0017 -DE/DX = 0.0 ! ! D2082 D(28,27,46,45) 99.9709 -DE/DX = 0.0 ! ! D2083 D(29,27,46,17) 101.1276 -DE/DX = 0.0 ! ! D2084 D(29,27,46,43) -0.0141 -DE/DX = 0.0 ! ! D2085 D(29,27,46,44) -45.8133 -DE/DX = 0.0 ! ! D2086 D(29,27,46,45) 54.1559 -DE/DX = 0.0 ! ! D2087 D(31,27,46,17) 46.9478 -DE/DX = 0.0 ! ! D2088 D(31,27,46,43) -54.1939 -DE/DX = 0.0 ! ! D2089 D(31,27,46,44) -99.993 -DE/DX = 0.0 ! ! D2090 D(31,27,46,45) -0.0238 -DE/DX = 0.0 ! ! D2091 D(2,27,51,23) -29.5922 -DE/DX = 0.0 ! ! D2092 D(2,27,51,47) -95.6509 -DE/DX = 0.0 ! ! D2093 D(2,27,51,49) -156.0067 -DE/DX = 0.0 ! ! D2094 D(2,27,51,50) -85.2344 -DE/DX = 0.0 ! ! D2095 D(2,27,51,52) 166.7851 -DE/DX = 0.0 ! ! D2096 D(3,27,51,23) 0.0155 -DE/DX = 0.0 ! ! D2097 D(3,27,51,47) -66.0432 -DE/DX = 0.0 ! ! D2098 D(3,27,51,49) -126.3989 -DE/DX = 0.0 ! ! D2099 D(3,27,51,50) -55.6266 -DE/DX = 0.0 ! ! D2100 D(3,27,51,52) -163.6071 -DE/DX = 0.0 ! ! D2101 D(28,27,51,23) 163.6276 -DE/DX = 0.0 ! ! D2102 D(28,27,51,47) 97.5689 -DE/DX = 0.0 ! ! D2103 D(28,27,51,49) 37.2131 -DE/DX = 0.0 ! ! D2104 D(28,27,51,50) 107.9854 -DE/DX = 0.0 ! ! D2105 D(28,27,51,52) 0.0049 -DE/DX = 0.0 ! ! D2106 D(29,27,51,23) 126.4165 -DE/DX = 0.0 ! ! D2107 D(29,27,51,47) 60.3578 -DE/DX = 0.0 ! ! D2108 D(29,27,51,49) 0.002 -DE/DX = 0.0 ! ! D2109 D(29,27,51,50) 70.7743 -DE/DX = 0.0 ! ! D2110 D(29,27,51,52) -37.2062 -DE/DX = 0.0 ! ! D2111 D(31,27,51,23) 55.6006 -DE/DX = 0.0 ! ! D2112 D(31,27,51,47) -10.4581 -DE/DX = 0.0 ! ! D2113 D(31,27,51,49) -70.8139 -DE/DX = 0.0 ! ! D2114 D(31,27,51,50) -0.0416 -DE/DX = 0.0 ! ! D2115 D(31,27,51,52) -108.0221 -DE/DX = 0.0 ! ! D2116 D(33,27,51,23) 66.0614 -DE/DX = 0.0 ! ! D2117 D(33,27,51,47) 0.0027 -DE/DX = 0.0 ! ! D2118 D(33,27,51,49) -60.3531 -DE/DX = 0.0 ! ! D2119 D(33,27,51,50) 10.4192 -DE/DX = 0.0 ! ! D2120 D(33,27,51,52) -97.5613 -DE/DX = 0.0 ! ! D2121 D(27,28,29,30) 90.028 -DE/DX = 0.0 ! ! D2122 D(31,29,30,32) -16.534 -DE/DX = 0.0 ! ! D2123 D(31,29,30,34) -62.8975 -DE/DX = 0.0 ! ! D2124 D(31,29,30,36) -111.5418 -DE/DX = 0.0 ! ! D2125 D(31,29,30,42) -99.4635 -DE/DX = 0.0 ! ! D2126 D(31,29,30,49) -66.5126 -DE/DX = 0.0 ! ! D2127 D(31,29,30,51) 2.4313 -DE/DX = 0.0 ! ! D2128 D(31,29,30,52) 60.2945 -DE/DX = 0.0 ! ! D2129 D(33,29,30,32) 34.6097 -DE/DX = 0.0 ! ! D2130 D(33,29,30,34) -11.7538 -DE/DX = 0.0 ! ! D2131 D(33,29,30,36) -60.3981 -DE/DX = 0.0 ! ! D2132 D(33,29,30,42) -48.3198 -DE/DX = 0.0 ! ! D2133 D(33,29,30,49) -15.3689 -DE/DX = 0.0 ! ! D2134 D(33,29,30,51) 53.575 -DE/DX = 0.0 ! ! D2135 D(33,29,30,52) 111.4382 -DE/DX = 0.0 ! ! D2136 D(35,29,30,32) 89.6826 -DE/DX = 0.0 ! ! D2137 D(35,29,30,34) 43.3191 -DE/DX = 0.0 ! ! D2138 D(35,29,30,36) -5.3252 -DE/DX = 0.0 ! ! D2139 D(35,29,30,42) 6.7531 -DE/DX = 0.0 ! ! D2140 D(35,29,30,49) 39.704 -DE/DX = 0.0 ! ! D2141 D(35,29,30,51) 108.6479 -DE/DX = 0.0 ! ! D2142 D(35,29,30,52) 166.5111 -DE/DX = 0.0 ! ! D2143 D(33,29,31,3) -54.9183 -DE/DX = 0.0 ! ! D2144 D(28,29,33,3) -46.374 -DE/DX = 0.0 ! ! D2145 D(28,29,33,11) 26.9646 -DE/DX = 0.0 ! ! D2146 D(28,29,33,34) 47.3232 -DE/DX = 0.0 ! ! D2147 D(28,29,33,38) 64.4981 -DE/DX = 0.0 ! ! D2148 D(28,29,33,39) 89.4621 -DE/DX = 0.0 ! ! D2149 D(30,29,33,3) -84.3617 -DE/DX = 0.0 ! ! D2150 D(30,29,33,11) -11.023 -DE/DX = 0.0 ! ! D2151 D(30,29,33,34) 9.3355 -DE/DX = 0.0 ! ! D2152 D(30,29,33,38) 26.5104 -DE/DX = 0.0 ! ! D2153 D(30,29,33,39) 51.4744 -DE/DX = 0.0 ! ! D2154 D(27,29,37,34) 11.8617 -DE/DX = 0.0 ! ! D2155 D(27,29,37,36) 60.4534 -DE/DX = 0.0 ! ! D2156 D(27,29,37,39) -53.4082 -DE/DX = 0.0 ! ! D2157 D(27,29,37,41) -111.4224 -DE/DX = 0.0 ! ! D2158 D(27,29,37,42) 48.404 -DE/DX = 0.0 ! ! D2159 D(28,29,37,34) -43.261 -DE/DX = 0.0 ! ! D2160 D(28,29,37,36) 5.3307 -DE/DX = 0.0 ! ! D2161 D(28,29,37,39) -108.5309 -DE/DX = 0.0 ! ! D2162 D(28,29,37,41) -166.5451 -DE/DX = 0.0 ! ! D2163 D(28,29,37,42) -6.7187 -DE/DX = 0.0 ! ! D2164 D(31,29,37,34) 63.0072 -DE/DX = 0.0 ! ! D2165 D(31,29,37,36) 111.5989 -DE/DX = 0.0 ! ! D2166 D(31,29,37,39) -2.2627 -DE/DX = 0.0 ! ! D2167 D(31,29,37,41) -60.2769 -DE/DX = 0.0 ! ! D2168 D(31,29,37,42) 99.5495 -DE/DX = 0.0 ! ! D2169 D(27,29,43,44) 53.0313 -DE/DX = 0.0 ! ! D2170 D(27,29,43,46) -0.0157 -DE/DX = 0.0 ! ! D2171 D(28,29,43,44) 0.0033 -DE/DX = 0.0 ! ! D2172 D(28,29,43,46) -53.0437 -DE/DX = 0.0 ! ! D2173 D(31,29,43,44) 102.3652 -DE/DX = 0.0 ! ! D2174 D(31,29,43,46) 49.3182 -DE/DX = 0.0 ! ! D2175 D(34,30,32,4) 179.8842 -DE/DX = 0.0 ! ! D2176 D(51,30,32,4) -61.7877 -DE/DX = 0.0 ! ! D2177 D(28,30,34,4) 65.7913 -DE/DX = 0.0 ! ! D2178 D(28,30,34,11) 15.3701 -DE/DX = 0.0 ! ! D2179 D(28,30,34,16) 116.2165 -DE/DX = 0.0 ! ! D2180 D(28,30,34,33) -16.1796 -DE/DX = 0.0 ! ! D2181 D(28,30,34,38) -31.0839 -DE/DX = 0.0 ! ! D2182 D(28,30,34,39) -67.0347 -DE/DX = 0.0 ! ! D2183 D(28,30,34,40) 162.6525 -DE/DX = 0.0 ! ! D2184 D(28,30,34,46) -161.3646 -DE/DX = 0.0 ! ! D2185 D(28,30,34,47) 147.7595 -DE/DX = 0.0 ! ! D2186 D(29,30,34,4) 90.4791 -DE/DX = 0.0 ! ! D2187 D(29,30,34,11) 40.058 -DE/DX = 0.0 ! ! D2188 D(29,30,34,16) 140.9044 -DE/DX = 0.0 ! ! D2189 D(29,30,34,33) 8.5082 -DE/DX = 0.0 ! ! D2190 D(29,30,34,38) -6.3961 -DE/DX = 0.0 ! ! D2191 D(29,30,34,39) -42.3468 -DE/DX = 0.0 ! ! D2192 D(29,30,34,40) -172.6596 -DE/DX = 0.0 ! ! D2193 D(29,30,34,46) -136.6768 -DE/DX = 0.0 ! ! D2194 D(29,30,34,47) 172.4474 -DE/DX = 0.0 ! ! D2195 D(49,30,34,4) -90.4876 -DE/DX = 0.0 ! ! D2196 D(49,30,34,11) -140.9087 -DE/DX = 0.0 ! ! D2197 D(49,30,34,16) -40.0623 -DE/DX = 0.0 ! ! D2198 D(49,30,34,33) -172.4584 -DE/DX = 0.0 ! ! D2199 D(49,30,34,38) 172.6373 -DE/DX = 0.0 ! ! D2200 D(49,30,34,39) 136.6865 -DE/DX = 0.0 ! ! D2201 D(49,30,34,40) 6.3737 -DE/DX = 0.0 ! ! D2202 D(49,30,34,46) 42.3566 -DE/DX = 0.0 ! ! D2203 D(49,30,34,47) -8.5193 -DE/DX = 0.0 ! ! D2204 D(52,30,34,4) -65.795 -DE/DX = 0.0 ! ! D2205 D(52,30,34,11) -116.2162 -DE/DX = 0.0 ! ! D2206 D(52,30,34,16) -15.3698 -DE/DX = 0.0 ! ! D2207 D(52,30,34,33) -147.7659 -DE/DX = 0.0 ! ! D2208 D(52,30,34,38) -162.6702 -DE/DX = 0.0 ! ! D2209 D(52,30,34,39) 161.379 -DE/DX = 0.0 ! ! D2210 D(52,30,34,40) 31.0662 -DE/DX = 0.0 ! ! D2211 D(52,30,34,46) 67.0491 -DE/DX = 0.0 ! ! D2212 D(52,30,34,47) 16.1732 -DE/DX = 0.0 ! ! D2213 D(27,30,37,33) -0.0059 -DE/DX = 0.0 ! ! D2214 D(27,30,37,35) -44.3692 -DE/DX = 0.0 ! ! D2215 D(27,30,37,39) 69.738 -DE/DX = 0.0 ! ! D2216 D(27,30,37,41) 123.2285 -DE/DX = 0.0 ! ! D2217 D(27,30,37,43) 126.797 -DE/DX = 0.0 ! ! D2218 D(28,30,37,33) 44.3462 -DE/DX = 0.0 ! ! D2219 D(28,30,37,35) -0.0172 -DE/DX = 0.0 ! ! D2220 D(28,30,37,39) 114.09 -DE/DX = 0.0 ! ! D2221 D(28,30,37,41) 167.5805 -DE/DX = 0.0 ! ! D2222 D(28,30,37,43) 171.149 -DE/DX = 0.0 ! ! D2223 D(32,30,37,33) -44.1575 -DE/DX = 0.0 ! ! D2224 D(32,30,37,35) -88.5208 -DE/DX = 0.0 ! ! D2225 D(32,30,37,39) 25.5863 -DE/DX = 0.0 ! ! D2226 D(32,30,37,41) 79.0769 -DE/DX = 0.0 ! ! D2227 D(32,30,37,43) 82.6453 -DE/DX = 0.0 ! ! D2228 D(49,30,37,33) -126.7448 -DE/DX = 0.0 ! ! D2229 D(49,30,37,35) -171.1081 -DE/DX = 0.0 ! ! D2230 D(49,30,37,39) -57.001 -DE/DX = 0.0 ! ! D2231 D(49,30,37,41) -3.5104 -DE/DX = 0.0 ! ! D2232 D(49,30,37,43) 0.0581 -DE/DX = 0.0 ! ! D2233 D(51,30,37,33) -69.6095 -DE/DX = 0.0 ! ! D2234 D(51,30,37,35) -113.9728 -DE/DX = 0.0 ! ! D2235 D(51,30,37,39) 0.1343 -DE/DX = 0.0 ! ! D2236 D(51,30,37,41) 53.6249 -DE/DX = 0.0 ! ! D2237 D(51,30,37,43) 57.1933 -DE/DX = 0.0 ! ! D2238 D(52,30,37,33) -122.9873 -DE/DX = 0.0 ! ! D2239 D(52,30,37,35) -167.3506 -DE/DX = 0.0 ! ! D2240 D(52,30,37,39) -53.2435 -DE/DX = 0.0 ! ! D2241 D(52,30,37,41) 0.2471 -DE/DX = 0.0 ! ! D2242 D(52,30,37,43) 3.8155 -DE/DX = 0.0 ! ! D2243 D(27,30,42,43) -57.1904 -DE/DX = 0.0 ! ! D2244 D(27,30,42,44) -53.5993 -DE/DX = 0.0 ! ! D2245 D(27,30,42,46) -0.1517 -DE/DX = 0.0 ! ! D2246 D(27,30,42,47) 69.5945 -DE/DX = 0.0 ! ! D2247 D(27,30,42,48) 113.9734 -DE/DX = 0.0 ! ! D2248 D(28,30,42,43) -3.7483 -DE/DX = 0.0 ! ! D2249 D(28,30,42,44) -0.1572 -DE/DX = 0.0 ! ! D2250 D(28,30,42,46) 53.2904 -DE/DX = 0.0 ! ! D2251 D(28,30,42,47) 123.0366 -DE/DX = 0.0 ! ! D2252 D(28,30,42,48) 167.4154 -DE/DX = 0.0 ! ! D2253 D(29,30,42,43) -0.0359 -DE/DX = 0.0 ! ! D2254 D(29,30,42,44) 3.5552 -DE/DX = 0.0 ! ! D2255 D(29,30,42,46) 57.0028 -DE/DX = 0.0 ! ! D2256 D(29,30,42,47) 126.749 -DE/DX = 0.0 ! ! D2257 D(29,30,42,48) 171.1278 -DE/DX = 0.0 ! ! D2258 D(32,30,42,43) -82.64 -DE/DX = 0.0 ! ! D2259 D(32,30,42,44) -79.0488 -DE/DX = 0.0 ! ! D2260 D(32,30,42,46) -25.6013 -DE/DX = 0.0 ! ! D2261 D(32,30,42,47) 44.1449 -DE/DX = 0.0 ! ! D2262 D(32,30,42,48) 88.5238 -DE/DX = 0.0 ! ! D2263 D(51,30,42,43) -126.785 -DE/DX = 0.0 ! ! D2264 D(51,30,42,44) -123.1938 -DE/DX = 0.0 ! ! D2265 D(51,30,42,46) -69.7463 -DE/DX = 0.0 ! ! D2266 D(51,30,42,47) -0.0001 -DE/DX = 0.0 ! ! D2267 D(51,30,42,48) 44.3788 -DE/DX = 0.0 ! ! D2268 D(52,30,42,43) -171.1134 -DE/DX = 0.0 ! ! D2269 D(52,30,42,44) -167.5223 -DE/DX = 0.0 ! ! D2270 D(52,30,42,46) -114.0747 -DE/DX = 0.0 ! ! D2271 D(52,30,42,47) -44.3285 -DE/DX = 0.0 ! ! D2272 D(52,30,42,48) 0.0503 -DE/DX = 0.0 ! ! D2273 D(27,30,49,47) -53.5552 -DE/DX = 0.0 ! ! D2274 D(27,30,49,48) -108.6908 -DE/DX = 0.0 ! ! D2275 D(28,30,49,47) -111.4611 -DE/DX = 0.0 ! ! D2276 D(28,30,49,48) -166.5967 -DE/DX = 0.0 ! ! D2277 D(29,30,49,47) 15.3895 -DE/DX = 0.0 ! ! D2278 D(29,30,49,48) -39.746 -DE/DX = 0.0 ! ! D2279 D(32,30,49,47) -34.5908 -DE/DX = 0.0 ! ! D2280 D(32,30,49,48) -89.7263 -DE/DX = 0.0 ! ! D2281 D(34,30,49,47) 11.7743 -DE/DX = 0.0 ! ! D2282 D(34,30,49,48) -43.3613 -DE/DX = 0.0 ! ! D2283 D(36,30,49,47) 60.4193 -DE/DX = 0.0 ! ! D2284 D(36,30,49,48) 5.2837 -DE/DX = 0.0 ! ! D2285 D(37,30,49,47) 48.3305 -DE/DX = 0.0 ! ! D2286 D(37,30,49,48) -6.805 -DE/DX = 0.0 ! ! D2287 D(28,30,51,4) -63.0145 -DE/DX = 0.0 ! ! D2288 D(28,30,51,23) -123.5637 -DE/DX = 0.0 ! ! D2289 D(28,30,51,47) -154.8105 -DE/DX = 0.0 ! ! D2290 D(28,30,51,50) 176.7061 -DE/DX = 0.0 ! ! D2291 D(29,30,51,4) -24.1999 -DE/DX = 0.0 ! ! D2292 D(29,30,51,23) -84.7491 -DE/DX = 0.0 ! ! D2293 D(29,30,51,47) -115.9959 -DE/DX = 0.0 ! ! D2294 D(29,30,51,50) -144.4792 -DE/DX = 0.0 ! ! D2295 D(36,30,51,4) 75.5387 -DE/DX = 0.0 ! ! D2296 D(36,30,51,23) 14.9895 -DE/DX = 0.0 ! ! D2297 D(36,30,51,47) -16.2573 -DE/DX = 0.0 ! ! D2298 D(36,30,51,50) -44.7406 -DE/DX = 0.0 ! ! D2299 D(37,30,51,4) 41.6578 -DE/DX = 0.0 ! ! D2300 D(37,30,51,23) -18.8914 -DE/DX = 0.0 ! ! D2301 D(37,30,51,47) -50.1383 -DE/DX = 0.0 ! ! D2302 D(37,30,51,50) -78.6216 -DE/DX = 0.0 ! ! D2303 D(42,30,51,4) 91.7961 -DE/DX = 0.0 ! ! D2304 D(42,30,51,23) 31.2469 -DE/DX = 0.0 ! ! D2305 D(42,30,51,47) 0.0001 -DE/DX = 0.0 ! ! D2306 D(42,30,51,50) -28.4833 -DE/DX = 0.0 ! ! D2307 D(4,32,34,51) 97.8017 -DE/DX = 0.0 ! ! D2308 D(3,33,34,4) -1.7052 -DE/DX = 0.0 ! ! D2309 D(3,33,34,16) -57.2549 -DE/DX = 0.0 ! ! D2310 D(3,33,34,30) 89.4084 -DE/DX = 0.0 ! ! D2311 D(3,33,34,32) 36.2304 -DE/DX = 0.0 ! ! D2312 D(3,33,34,36) 140.7787 -DE/DX = 0.0 ! ! D2313 D(3,33,34,40) -88.9277 -DE/DX = 0.0 ! ! D2314 D(3,33,34,42) 176.109 -DE/DX = 0.0 ! ! D2315 D(3,33,34,46) -114.6599 -DE/DX = 0.0 ! ! D2316 D(3,33,34,51) 36.2335 -DE/DX = 0.0 ! ! D2317 D(29,33,34,4) -101.4591 -DE/DX = 0.0 ! ! D2318 D(29,33,34,16) -157.0088 -DE/DX = 0.0 ! ! D2319 D(29,33,34,30) -10.3456 -DE/DX = 0.0 ! ! D2320 D(29,33,34,32) -63.5236 -DE/DX = 0.0 ! ! D2321 D(29,33,34,36) 41.0247 -DE/DX = 0.0 ! ! D2322 D(29,33,34,40) 171.3184 -DE/DX = 0.0 ! ! D2323 D(29,33,34,42) 76.3551 -DE/DX = 0.0 ! ! D2324 D(29,33,34,46) 145.5861 -DE/DX = 0.0 ! ! D2325 D(29,33,34,51) -63.5205 -DE/DX = 0.0 ! ! D2326 D(31,33,34,4) -49.8775 -DE/DX = 0.0 ! ! D2327 D(31,33,34,16) -105.4272 -DE/DX = 0.0 ! ! D2328 D(31,33,34,30) 41.2361 -DE/DX = 0.0 ! ! D2329 D(31,33,34,32) -11.942 -DE/DX = 0.0 ! ! D2330 D(31,33,34,36) 92.6063 -DE/DX = 0.0 ! ! D2331 D(31,33,34,40) -137.1 -DE/DX = 0.0 ! ! D2332 D(31,33,34,42) 127.9367 -DE/DX = 0.0 ! ! D2333 D(31,33,34,46) -162.8323 -DE/DX = 0.0 ! ! D2334 D(31,33,34,51) -11.9389 -DE/DX = 0.0 ! ! D2335 D(35,33,34,4) -148.6064 -DE/DX = 0.0 ! ! D2336 D(35,33,34,16) 155.8439 -DE/DX = 0.0 ! ! D2337 D(35,33,34,30) -57.4928 -DE/DX = 0.0 ! ! D2338 D(35,33,34,32) -110.6708 -DE/DX = 0.0 ! ! D2339 D(35,33,34,36) -6.1225 -DE/DX = 0.0 ! ! D2340 D(35,33,34,40) 124.1711 -DE/DX = 0.0 ! ! D2341 D(35,33,34,42) 29.2078 -DE/DX = 0.0 ! ! D2342 D(35,33,34,46) 98.4389 -DE/DX = 0.0 ! ! D2343 D(35,33,34,51) -110.6677 -DE/DX = 0.0 ! ! D2344 D(37,33,35,29) 102.3259 -DE/DX = 0.0 ! ! D2345 D(3,33,37,30) 31.3187 -DE/DX = 0.0 ! ! D2346 D(3,33,37,36) 15.1123 -DE/DX = 0.0 ! ! D2347 D(3,33,37,41) -123.3379 -DE/DX = 0.0 ! ! D2348 D(3,33,37,42) -18.6401 -DE/DX = 0.0 ! ! D2349 D(3,33,37,43) -84.4194 -DE/DX = 0.0 ! ! D2350 D(11,33,37,30) 91.8262 -DE/DX = 0.0 ! ! D2351 D(11,33,37,36) 75.6198 -DE/DX = 0.0 ! ! D2352 D(11,33,37,41) -62.8303 -DE/DX = 0.0 ! ! D2353 D(11,33,37,42) 41.8674 -DE/DX = 0.0 ! ! D2354 D(11,33,37,43) -23.9118 -DE/DX = 0.0 ! ! D2355 D(27,33,37,30) 0.0055 -DE/DX = 0.0 ! ! D2356 D(27,33,37,36) -16.2009 -DE/DX = 0.0 ! ! D2357 D(27,33,37,41) -154.6511 -DE/DX = 0.0 ! ! D2358 D(27,33,37,42) -49.9533 -DE/DX = 0.0 ! ! D2359 D(27,33,37,43) -115.7326 -DE/DX = 0.0 ! ! D2360 D(31,33,37,30) -28.4906 -DE/DX = 0.0 ! ! D2361 D(31,33,37,36) -44.697 -DE/DX = 0.0 ! ! D2362 D(31,33,37,41) 176.8528 -DE/DX = 0.0 ! ! D2363 D(31,33,37,42) -78.4494 -DE/DX = 0.0 ! ! D2364 D(31,33,37,43) -144.2287 -DE/DX = 0.0 ! ! D2365 D(38,33,37,30) 88.121 -DE/DX = 0.0 ! ! D2366 D(38,33,37,36) 71.9146 -DE/DX = 0.0 ! ! D2367 D(38,33,37,41) -66.5355 -DE/DX = 0.0 ! ! D2368 D(38,33,37,42) 38.1622 -DE/DX = 0.0 ! ! D2369 D(38,33,37,43) -27.617 -DE/DX = 0.0 ! ! D2370 D(34,33,38,11) -107.4251 -DE/DX = 0.0 ! ! D2371 D(39,33,38,11) 89.0124 -DE/DX = 0.0 ! ! D2372 D(3,33,39,17) 0.1463 -DE/DX = 0.0 ! ! D2373 D(3,33,39,41) 163.6501 -DE/DX = 0.0 ! ! D2374 D(3,33,39,43) 126.3544 -DE/DX = 0.0 ! ! D2375 D(3,33,39,45) 55.7806 -DE/DX = 0.0 ! ! D2376 D(3,33,39,46) 66.0847 -DE/DX = 0.0 ! ! D2377 D(27,33,39,17) -65.8956 -DE/DX = 0.0 ! ! D2378 D(27,33,39,41) 97.6082 -DE/DX = 0.0 ! ! D2379 D(27,33,39,43) 60.3124 -DE/DX = 0.0 ! ! D2380 D(27,33,39,45) -10.2614 -DE/DX = 0.0 ! ! D2381 D(27,33,39,46) 0.0427 -DE/DX = 0.0 ! ! D2382 D(29,33,39,17) -126.2834 -DE/DX = 0.0 ! ! D2383 D(29,33,39,41) 37.2204 -DE/DX = 0.0 ! ! D2384 D(29,33,39,43) -0.0754 -DE/DX = 0.0 ! ! D2385 D(29,33,39,45) -70.6492 -DE/DX = 0.0 ! ! D2386 D(29,33,39,46) -60.3451 -DE/DX = 0.0 ! ! D2387 D(31,33,39,17) -55.3698 -DE/DX = 0.0 ! ! D2388 D(31,33,39,41) 108.134 -DE/DX = 0.0 ! ! D2389 D(31,33,39,43) 70.8382 -DE/DX = 0.0 ! ! D2390 D(31,33,39,45) 0.2644 -DE/DX = 0.0 ! ! D2391 D(31,33,39,46) 10.5685 -DE/DX = 0.0 ! ! D2392 D(35,33,39,17) -163.5689 -DE/DX = 0.0 ! ! D2393 D(35,33,39,41) -0.0651 -DE/DX = 0.0 ! ! D2394 D(35,33,39,43) -37.3609 -DE/DX = 0.0 ! ! D2395 D(35,33,39,45) -107.9347 -DE/DX = 0.0 ! ! D2396 D(35,33,39,46) -97.6305 -DE/DX = 0.0 ! ! D2397 D(3,33,47,23) 0.005 -DE/DX = 0.0 ! ! D2398 D(3,33,47,48) 147.0283 -DE/DX = 0.0 ! ! D2399 D(3,33,47,49) 101.1996 -DE/DX = 0.0 ! ! D2400 D(3,33,47,50) 47.0057 -DE/DX = 0.0 ! ! D2401 D(29,33,47,23) -101.1774 -DE/DX = 0.0 ! ! D2402 D(29,33,47,48) 45.8459 -DE/DX = 0.0 ! ! D2403 D(29,33,47,49) 0.0172 -DE/DX = 0.0 ! ! D2404 D(29,33,47,50) -54.1767 -DE/DX = 0.0 ! ! D2405 D(31,33,47,23) -46.976 -DE/DX = 0.0 ! ! D2406 D(31,33,47,48) 100.0472 -DE/DX = 0.0 ! ! D2407 D(31,33,47,49) 54.2186 -DE/DX = 0.0 ! ! D2408 D(31,33,47,50) 0.0247 -DE/DX = 0.0 ! ! D2409 D(35,33,47,23) -147.004 -DE/DX = 0.0 ! ! D2410 D(35,33,47,48) 0.0193 -DE/DX = 0.0 ! ! D2411 D(35,33,47,49) -45.8094 -DE/DX = 0.0 ! ! D2412 D(35,33,47,50) -100.0033 -DE/DX = 0.0 ! ! D2413 D(37,34,36,30) -119.9626 -DE/DX = 0.0 ! ! D2414 D(42,34,36,30) 119.9431 -DE/DX = 0.0 ! ! D2415 D(4,34,37,29) -40.2823 -DE/DX = 0.0 ! ! D2416 D(4,34,37,35) -15.6276 -DE/DX = 0.0 ! ! D2417 D(4,34,37,41) 116.2222 -DE/DX = 0.0 ! ! D2418 D(4,34,37,43) 140.8509 -DE/DX = 0.0 ! ! D2419 D(11,34,37,29) -90.547 -DE/DX = 0.0 ! ! D2420 D(11,34,37,35) -65.8924 -DE/DX = 0.0 ! ! D2421 D(11,34,37,41) 65.9574 -DE/DX = 0.0 ! ! D2422 D(11,34,37,43) 90.5861 -DE/DX = 0.0 ! ! D2423 D(16,34,37,29) -140.9027 -DE/DX = 0.0 ! ! D2424 D(16,34,37,35) -116.2481 -DE/DX = 0.0 ! ! D2425 D(16,34,37,41) 15.6017 -DE/DX = 0.0 ! ! D2426 D(16,34,37,43) 40.2304 -DE/DX = 0.0 ! ! D2427 D(27,34,37,29) -8.588 -DE/DX = 0.0 ! ! D2428 D(27,34,37,35) 16.0667 -DE/DX = 0.0 ! ! D2429 D(27,34,37,41) 147.9164 -DE/DX = 0.0 ! ! D2430 D(27,34,37,43) 172.5451 -DE/DX = 0.0 ! ! D2431 D(32,34,37,29) 6.2296 -DE/DX = 0.0 ! ! D2432 D(32,34,37,35) 30.8843 -DE/DX = 0.0 ! ! D2433 D(32,34,37,41) 162.7341 -DE/DX = 0.0 ! ! D2434 D(32,34,37,43) -172.6373 -DE/DX = 0.0 ! ! D2435 D(38,34,37,29) -90.5625 -DE/DX = 0.0 ! ! D2436 D(38,34,37,35) -65.9079 -DE/DX = 0.0 ! ! D2437 D(38,34,37,41) 65.9419 -DE/DX = 0.0 ! ! D2438 D(38,34,37,43) 90.5706 -DE/DX = 0.0 ! ! D2439 D(40,34,37,29) 172.5594 -DE/DX = 0.0 ! ! D2440 D(40,34,37,35) -162.7859 -DE/DX = 0.0 ! ! D2441 D(40,34,37,41) -30.9361 -DE/DX = 0.0 ! ! D2442 D(40,34,37,43) -6.3074 -DE/DX = 0.0 ! ! D2443 D(46,34,37,29) -172.5344 -DE/DX = 0.0 ! ! D2444 D(46,34,37,35) -147.8797 -DE/DX = 0.0 ! ! D2445 D(46,34,37,41) -16.0299 -DE/DX = 0.0 ! ! D2446 D(46,34,37,43) 8.5988 -DE/DX = 0.0 ! ! D2447 D(47,34,37,29) 136.5832 -DE/DX = 0.0 ! ! D2448 D(47,34,37,35) 161.2379 -DE/DX = 0.0 ! ! D2449 D(47,34,37,41) -66.9124 -DE/DX = 0.0 ! ! D2450 D(47,34,37,43) -42.2837 -DE/DX = 0.0 ! ! D2451 D(51,34,37,29) 42.1888 -DE/DX = 0.0 ! ! D2452 D(51,34,37,35) 66.8435 -DE/DX = 0.0 ! ! D2453 D(51,34,37,41) -161.3067 -DE/DX = 0.0 ! ! D2454 D(51,34,37,43) -136.678 -DE/DX = 0.0 ! ! D2455 D(39,34,38,11) -97.7287 -DE/DX = 0.0 ! ! D2456 D(4,34,39,17) 57.3481 -DE/DX = 0.0 ! ! D2457 D(4,34,39,41) -155.8711 -DE/DX = 0.0 ! ! D2458 D(4,34,39,43) 157.0119 -DE/DX = 0.0 ! ! D2459 D(4,34,39,45) 105.4774 -DE/DX = 0.0 ! ! D2460 D(16,34,39,17) 1.7265 -DE/DX = 0.0 ! ! D2461 D(16,34,39,41) 148.5072 -DE/DX = 0.0 ! ! D2462 D(16,34,39,43) 101.3902 -DE/DX = 0.0 ! ! D2463 D(16,34,39,45) 49.8557 -DE/DX = 0.0 ! ! D2464 D(27,34,39,17) 114.7569 -DE/DX = 0.0 ! ! D2465 D(27,34,39,41) -98.4624 -DE/DX = 0.0 ! ! D2466 D(27,34,39,43) -145.5794 -DE/DX = 0.0 ! ! D2467 D(27,34,39,45) 162.8861 -DE/DX = 0.0 ! ! D2468 D(30,34,39,17) -176.0442 -DE/DX = 0.0 ! ! D2469 D(30,34,39,41) -29.2635 -DE/DX = 0.0 ! ! D2470 D(30,34,39,43) -76.3804 -DE/DX = 0.0 ! ! D2471 D(30,34,39,45) -127.9149 -DE/DX = 0.0 ! ! D2472 D(32,34,39,17) 89.0253 -DE/DX = 0.0 ! ! D2473 D(32,34,39,41) -124.194 -DE/DX = 0.0 ! ! D2474 D(32,34,39,43) -171.3109 -DE/DX = 0.0 ! ! D2475 D(32,34,39,45) 137.1546 -DE/DX = 0.0 ! ! D2476 D(36,34,39,17) -140.6941 -DE/DX = 0.0 ! ! D2477 D(36,34,39,41) 6.0866 -DE/DX = 0.0 ! ! D2478 D(36,34,39,43) -41.0303 -DE/DX = 0.0 ! ! D2479 D(36,34,39,45) -92.5648 -DE/DX = 0.0 ! ! D2480 D(40,34,39,17) -36.181 -DE/DX = 0.0 ! ! D2481 D(40,34,39,41) 110.5997 -DE/DX = 0.0 ! ! D2482 D(40,34,39,43) 63.4828 -DE/DX = 0.0 ! ! D2483 D(40,34,39,45) 11.9483 -DE/DX = 0.0 ! ! D2484 D(42,34,39,17) -89.2445 -DE/DX = 0.0 ! ! D2485 D(42,34,39,41) 57.5362 -DE/DX = 0.0 ! ! D2486 D(42,34,39,43) 10.4192 -DE/DX = 0.0 ! ! D2487 D(42,34,39,45) -41.1153 -DE/DX = 0.0 ! ! D2488 D(47,34,39,17) -36.1311 -DE/DX = 0.0 ! ! D2489 D(47,34,39,41) 110.6496 -DE/DX = 0.0 ! ! D2490 D(47,34,39,43) 63.5327 -DE/DX = 0.0 ! ! D2491 D(47,34,39,45) 11.9982 -DE/DX = 0.0 ! ! D2492 D(46,34,40,16) 97.6745 -DE/DX = 0.0 ! ! D2493 D(47,34,40,16) -97.7703 -DE/DX = 0.0 ! ! D2494 D(30,36,37,42) 147.6683 -DE/DX = 0.0 ! ! D2495 D(43,39,41,37) 102.298 -DE/DX = 0.0 ! ! D2496 D(46,39,45,17) -85.9493 -DE/DX = 0.0 ! ! D2497 D(17,39,51,23) 0.0562 -DE/DX = 0.0 ! ! D2498 D(17,39,51,49) -101.1001 -DE/DX = 0.0 ! ! D2499 D(17,39,51,50) -46.934 -DE/DX = 0.0 ! ! D2500 D(17,39,51,52) -146.9177 -DE/DX = 0.0 ! ! D2501 D(41,39,51,23) 146.9451 -DE/DX = 0.0 ! ! D2502 D(41,39,51,49) 45.7889 -DE/DX = 0.0 ! ! D2503 D(41,39,51,50) 99.955 -DE/DX = 0.0 ! ! D2504 D(41,39,51,52) -0.0288 -DE/DX = 0.0 ! ! D2505 D(43,39,51,23) 101.156 -DE/DX = 0.0 ! ! D2506 D(43,39,51,49) -0.0003 -DE/DX = 0.0 ! ! D2507 D(43,39,51,50) 54.1658 -DE/DX = 0.0 ! ! D2508 D(43,39,51,52) -45.8179 -DE/DX = 0.0 ! ! D2509 D(45,39,51,23) 46.9992 -DE/DX = 0.0 ! ! D2510 D(45,39,51,49) -54.157 -DE/DX = 0.0 ! ! D2511 D(45,39,51,50) 0.0091 -DE/DX = 0.0 ! ! D2512 D(45,39,51,52) -99.9747 -DE/DX = 0.0 ! ! D2513 D(4,34,42,43) -140.8566 -DE/DX = 0.0 ! ! D2514 D(4,34,42,44) -116.2271 -DE/DX = 0.0 ! ! D2515 D(4,34,42,48) 15.5731 -DE/DX = 0.0 ! ! D2516 D(4,34,42,49) 40.2383 -DE/DX = 0.0 ! ! D2517 D(11,34,42,43) -40.209 -DE/DX = 0.0 ! ! D2518 D(11,34,42,44) -15.5795 -DE/DX = 0.0 ! ! D2519 D(11,34,42,48) 116.2207 -DE/DX = 0.0 ! ! D2520 D(11,34,42,49) 140.8859 -DE/DX = 0.0 ! ! D2521 D(16,34,42,43) -90.5728 -DE/DX = 0.0 ! ! D2522 D(16,34,42,44) -65.9433 -DE/DX = 0.0 ! ! D2523 D(16,34,42,48) 65.8569 -DE/DX = 0.0 ! ! D2524 D(16,34,42,49) 90.5221 -DE/DX = 0.0 ! ! D2525 D(27,34,42,43) 136.694 -DE/DX = 0.0 ! ! D2526 D(27,34,42,44) 161.3235 -DE/DX = 0.0 ! ! D2527 D(27,34,42,48) -66.8763 -DE/DX = 0.0 ! ! D2528 D(27,34,42,49) -42.2111 -DE/DX = 0.0 ! ! D2529 D(32,34,42,43) 172.647 -DE/DX = 0.0 ! ! D2530 D(32,34,42,44) -162.7235 -DE/DX = 0.0 ! ! D2531 D(32,34,42,48) -30.9233 -DE/DX = 0.0 ! ! D2532 D(32,34,42,49) -6.2581 -DE/DX = 0.0 ! ! D2533 D(33,34,42,43) 42.3279 -DE/DX = 0.0 ! ! D2534 D(33,34,42,44) 66.9575 -DE/DX = 0.0 ! ! D2535 D(33,34,42,48) -161.2423 -DE/DX = 0.0 ! ! D2536 D(33,34,42,49) -136.5772 -DE/DX = 0.0 ! ! D2537 D(38,34,42,43) 6.3141 -DE/DX = 0.0 ! ! D2538 D(38,34,42,44) 30.9436 -DE/DX = 0.0 ! ! D2539 D(38,34,42,48) 162.7438 -DE/DX = 0.0 ! ! D2540 D(38,34,42,49) -172.591 -DE/DX = 0.0 ! ! D2541 D(39,34,42,43) -8.571 -DE/DX = 0.0 ! ! D2542 D(39,34,42,44) 16.0585 -DE/DX = 0.0 ! ! D2543 D(39,34,42,48) 147.8587 -DE/DX = 0.0 ! ! D2544 D(39,34,42,49) 172.5239 -DE/DX = 0.0 ! ! D2545 D(40,34,42,43) -90.5829 -DE/DX = 0.0 ! ! D2546 D(40,34,42,44) -65.9533 -DE/DX = 0.0 ! ! D2547 D(40,34,42,48) 65.8469 -DE/DX = 0.0 ! ! D2548 D(40,34,42,49) 90.5121 -DE/DX = 0.0 ! ! D2549 D(51,34,42,43) -172.5216 -DE/DX = 0.0 ! ! D2550 D(51,34,42,44) -147.8921 -DE/DX = 0.0 ! ! D2551 D(51,34,42,48) -16.0919 -DE/DX = 0.0 ! ! D2552 D(51,34,42,49) 8.5733 -DE/DX = 0.0 ! ! D2553 D(4,34,46,17) -57.313 -DE/DX = 0.0 ! ! D2554 D(4,34,46,43) -157.0198 -DE/DX = 0.0 ! ! D2555 D(4,34,46,44) 155.8577 -DE/DX = 0.0 ! ! D2556 D(4,34,46,45) -105.4752 -DE/DX = 0.0 ! ! D2557 D(11,34,46,17) -1.7034 -DE/DX = 0.0 ! ! D2558 D(11,34,46,43) -101.4102 -DE/DX = 0.0 ! ! D2559 D(11,34,46,44) -148.5327 -DE/DX = 0.0 ! ! D2560 D(11,34,46,45) -49.8656 -DE/DX = 0.0 ! ! D2561 D(30,34,46,17) 176.0575 -DE/DX = 0.0 ! ! D2562 D(30,34,46,43) 76.3507 -DE/DX = 0.0 ! ! D2563 D(30,34,46,44) 29.2282 -DE/DX = 0.0 ! ! D2564 D(30,34,46,45) 127.8954 -DE/DX = 0.0 ! ! D2565 D(32,34,46,17) -88.9914 -DE/DX = 0.0 ! ! D2566 D(32,34,46,43) 171.3017 -DE/DX = 0.0 ! ! D2567 D(32,34,46,44) 124.1793 -DE/DX = 0.0 ! ! D2568 D(32,34,46,45) -137.1536 -DE/DX = 0.0 ! ! D2569 D(33,34,46,17) 36.1647 -DE/DX = 0.0 ! ! D2570 D(33,34,46,43) -63.5422 -DE/DX = 0.0 ! ! D2571 D(33,34,46,44) -110.6646 -DE/DX = 0.0 ! ! D2572 D(33,34,46,45) -11.9975 -DE/DX = 0.0 ! ! D2573 D(36,34,46,17) 140.7087 -DE/DX = 0.0 ! ! D2574 D(36,34,46,43) 41.0019 -DE/DX = 0.0 ! ! D2575 D(36,34,46,44) -6.1206 -DE/DX = 0.0 ! ! D2576 D(36,34,46,45) 92.5465 -DE/DX = 0.0 ! ! D2577 D(37,34,46,17) 89.2531 -DE/DX = 0.0 ! ! D2578 D(37,34,46,43) -10.4538 -DE/DX = 0.0 ! ! D2579 D(37,34,46,44) -57.5762 -DE/DX = 0.0 ! ! D2580 D(37,34,46,45) 41.0909 -DE/DX = 0.0 ! ! D2581 D(38,34,46,17) 36.2091 -DE/DX = 0.0 ! ! D2582 D(38,34,46,43) -63.4977 -DE/DX = 0.0 ! ! D2583 D(38,34,46,44) -110.6202 -DE/DX = 0.0 ! ! D2584 D(38,34,46,45) -11.953 -DE/DX = 0.0 ! ! D2585 D(51,34,46,17) -114.7258 -DE/DX = 0.0 ! ! D2586 D(51,34,46,43) 145.5673 -DE/DX = 0.0 ! ! D2587 D(51,34,46,44) 98.4449 -DE/DX = 0.0 ! ! D2588 D(51,34,46,45) -162.888 -DE/DX = 0.0 ! ! D2589 D(4,34,47,23) 1.71 -DE/DX = 0.0 ! ! D2590 D(4,34,47,48) 148.6249 -DE/DX = 0.0 ! ! D2591 D(4,34,47,49) 101.4741 -DE/DX = 0.0 ! ! D2592 D(4,34,47,50) 49.9012 -DE/DX = 0.0 ! ! D2593 D(11,34,47,23) 57.2594 -DE/DX = 0.0 ! ! D2594 D(11,34,47,48) -155.8257 -DE/DX = 0.0 ! ! D2595 D(11,34,47,49) 157.0235 -DE/DX = 0.0 ! ! D2596 D(11,34,47,50) 105.4507 -DE/DX = 0.0 ! ! D2597 D(27,34,47,23) -36.2317 -DE/DX = 0.0 ! ! D2598 D(27,34,47,48) 110.6832 -DE/DX = 0.0 ! ! D2599 D(27,34,47,49) 63.5324 -DE/DX = 0.0 ! ! D2600 D(27,34,47,50) 11.9596 -DE/DX = 0.0 ! ! D2601 D(30,34,47,23) -89.4024 -DE/DX = 0.0 ! ! D2602 D(30,34,47,48) 57.5125 -DE/DX = 0.0 ! ! D2603 D(30,34,47,49) 10.3617 -DE/DX = 0.0 ! ! D2604 D(30,34,47,50) -41.2111 -DE/DX = 0.0 ! ! D2605 D(32,34,47,23) -36.2267 -DE/DX = 0.0 ! ! D2606 D(32,34,47,48) 110.6882 -DE/DX = 0.0 ! ! D2607 D(32,34,47,49) 63.5374 -DE/DX = 0.0 ! ! D2608 D(32,34,47,50) 11.9646 -DE/DX = 0.0 ! ! D2609 D(36,34,47,23) -140.773 -DE/DX = 0.0 ! ! D2610 D(36,34,47,48) 6.1419 -DE/DX = 0.0 ! ! D2611 D(36,34,47,49) -41.0089 -DE/DX = 0.0 ! ! D2612 D(36,34,47,50) -92.5817 -DE/DX = 0.0 ! ! D2613 D(37,34,47,23) -176.1381 -DE/DX = 0.0 ! ! D2614 D(37,34,47,48) -29.2232 -DE/DX = 0.0 ! ! D2615 D(37,34,47,49) -76.374 -DE/DX = 0.0 ! ! D2616 D(37,34,47,50) -127.9469 -DE/DX = 0.0 ! ! D2617 D(38,34,47,23) 88.9512 -DE/DX = 0.0 ! ! D2618 D(38,34,47,48) -124.1339 -DE/DX = 0.0 ! ! D2619 D(38,34,47,49) -171.2847 -DE/DX = 0.0 ! ! D2620 D(38,34,47,50) 137.1424 -DE/DX = 0.0 ! ! D2621 D(39,34,47,23) 114.6625 -DE/DX = 0.0 ! ! D2622 D(39,34,47,48) -98.4225 -DE/DX = 0.0 ! ! D2623 D(39,34,47,49) -145.5733 -DE/DX = 0.0 ! ! D2624 D(39,34,47,50) 162.8538 -DE/DX = 0.0 ! ! D2625 D(11,34,51,23) -57.3335 -DE/DX = 0.0 ! ! D2626 D(11,34,51,49) -157.0621 -DE/DX = 0.0 ! ! D2627 D(11,34,51,50) -105.5205 -DE/DX = 0.0 ! ! D2628 D(11,34,51,52) 155.8055 -DE/DX = 0.0 ! ! D2629 D(16,34,51,23) -1.6714 -DE/DX = 0.0 ! ! D2630 D(16,34,51,49) -101.4 -DE/DX = 0.0 ! ! D2631 D(16,34,51,50) -49.8584 -DE/DX = 0.0 ! ! D2632 D(16,34,51,52) -148.5324 -DE/DX = 0.0 ! ! D2633 D(33,34,51,23) -114.7269 -DE/DX = 0.0 ! ! D2634 D(33,34,51,49) 145.5445 -DE/DX = 0.0 ! ! D2635 D(33,34,51,50) -162.9139 -DE/DX = 0.0 ! ! D2636 D(33,34,51,52) 98.4121 -DE/DX = 0.0 ! ! D2637 D(36,34,51,23) 140.7455 -DE/DX = 0.0 ! ! D2638 D(36,34,51,49) 41.0169 -DE/DX = 0.0 ! ! D2639 D(36,34,51,50) 92.5585 -DE/DX = 0.0 ! ! D2640 D(36,34,51,52) -6.1155 -DE/DX = 0.0 ! ! D2641 D(37,34,51,23) 176.2087 -DE/DX = 0.0 ! ! D2642 D(37,34,51,49) 76.4801 -DE/DX = 0.0 ! ! D2643 D(37,34,51,50) 128.0217 -DE/DX = 0.0 ! ! D2644 D(37,34,51,52) 29.3477 -DE/DX = 0.0 ! ! D2645 D(38,34,51,23) -89.0366 -DE/DX = 0.0 ! ! D2646 D(38,34,51,49) 171.2348 -DE/DX = 0.0 ! ! D2647 D(38,34,51,50) -137.2237 -DE/DX = 0.0 ! ! D2648 D(38,34,51,52) 124.1024 -DE/DX = 0.0 ! ! D2649 D(40,34,51,23) 36.2487 -DE/DX = 0.0 ! ! D2650 D(40,34,51,49) -63.4799 -DE/DX = 0.0 ! ! D2651 D(40,34,51,50) -11.9383 -DE/DX = 0.0 ! ! D2652 D(40,34,51,52) -110.6123 -DE/DX = 0.0 ! ! D2653 D(42,34,51,23) 89.3098 -DE/DX = 0.0 ! ! D2654 D(42,34,51,49) -10.4188 -DE/DX = 0.0 ! ! D2655 D(42,34,51,50) 41.1228 -DE/DX = 0.0 ! ! D2656 D(42,34,51,52) -57.5512 -DE/DX = 0.0 ! ! D2657 D(46,34,51,23) 36.1803 -DE/DX = 0.0 ! ! D2658 D(46,34,51,49) -63.5483 -DE/DX = 0.0 ! ! D2659 D(46,34,51,50) -12.0067 -DE/DX = 0.0 ! ! D2660 D(46,34,51,52) -110.6807 -DE/DX = 0.0 ! ! D2661 D(29,37,39,11) 23.9981 -DE/DX = 0.0 ! ! D2662 D(29,37,39,17) 84.6051 -DE/DX = 0.0 ! ! D2663 D(29,37,39,38) 27.7196 -DE/DX = 0.0 ! ! D2664 D(29,37,39,45) 144.2634 -DE/DX = 0.0 ! ! D2665 D(29,37,39,46) 115.7924 -DE/DX = 0.0 ! ! D2666 D(30,37,39,11) -41.8712 -DE/DX = 0.0 ! ! D2667 D(30,37,39,17) 18.7358 -DE/DX = 0.0 ! ! D2668 D(30,37,39,38) -38.1497 -DE/DX = 0.0 ! ! D2669 D(30,37,39,45) 78.3941 -DE/DX = 0.0 ! ! D2670 D(30,37,39,46) 49.9231 -DE/DX = 0.0 ! ! D2671 D(35,37,39,11) 62.8848 -DE/DX = 0.0 ! ! D2672 D(35,37,39,17) 123.4917 -DE/DX = 0.0 ! ! D2673 D(35,37,39,38) 66.6062 -DE/DX = 0.0 ! ! D2674 D(35,37,39,45) -176.85 -DE/DX = 0.0 ! ! D2675 D(35,37,39,46) 154.679 -DE/DX = 0.0 ! ! D2676 D(36,37,39,11) -75.6434 -DE/DX = 0.0 ! ! D2677 D(36,37,39,17) -15.0364 -DE/DX = 0.0 ! ! D2678 D(36,37,39,38) -71.9219 -DE/DX = 0.0 ! ! D2679 D(36,37,39,45) 44.6219 -DE/DX = 0.0 ! ! D2680 D(36,37,39,46) 16.1509 -DE/DX = 0.0 ! ! D2681 D(42,37,39,11) -91.805 -DE/DX = 0.0 ! ! D2682 D(42,37,39,17) -31.1981 -DE/DX = 0.0 ! ! D2683 D(42,37,39,38) -88.0836 -DE/DX = 0.0 ! ! D2684 D(42,37,39,45) 28.4602 -DE/DX = 0.0 ! ! D2685 D(42,37,39,46) -0.0108 -DE/DX = 0.0 ! ! D2686 D(29,37,42,44) -171.1667 -DE/DX = 0.0 ! ! D2687 D(29,37,42,46) -126.8006 -DE/DX = 0.0 ! ! D2688 D(29,37,42,47) -57.1117 -DE/DX = 0.0 ! ! D2689 D(29,37,42,48) -3.661 -DE/DX = 0.0 ! ! D2690 D(29,37,42,49) -0.0262 -DE/DX = 0.0 ! ! D2691 D(33,37,42,44) -114.096 -DE/DX = 0.0 ! ! D2692 D(33,37,42,46) -69.7299 -DE/DX = 0.0 ! ! D2693 D(33,37,42,47) -0.0411 -DE/DX = 0.0 ! ! D2694 D(33,37,42,48) 53.4097 -DE/DX = 0.0 ! ! D2695 D(33,37,42,49) 57.0445 -DE/DX = 0.0 ! ! D2696 D(35,37,42,44) -167.5283 -DE/DX = 0.0 ! ! D2697 D(35,37,42,46) -123.1622 -DE/DX = 0.0 ! ! D2698 D(35,37,42,47) -53.4733 -DE/DX = 0.0 ! ! D2699 D(35,37,42,48) -0.0226 -DE/DX = 0.0 ! ! D2700 D(35,37,42,49) 3.6122 -DE/DX = 0.0 ! ! D2701 D(39,37,42,44) -44.3545 -DE/DX = 0.0 ! ! D2702 D(39,37,42,46) 0.0117 -DE/DX = 0.0 ! ! D2703 D(39,37,42,47) 69.7005 -DE/DX = 0.0 ! ! D2704 D(39,37,42,48) 123.1513 -DE/DX = 0.0 ! ! D2705 D(39,37,42,49) 126.786 -DE/DX = 0.0 ! ! D2706 D(41,37,42,44) 0.0109 -DE/DX = 0.0 ! ! D2707 D(41,37,42,46) 44.377 -DE/DX = 0.0 ! ! D2708 D(41,37,42,47) 114.0659 -DE/DX = 0.0 ! ! D2709 D(41,37,42,48) 167.5166 -DE/DX = 0.0 ! ! D2710 D(41,37,42,49) 171.1514 -DE/DX = 0.0 ! ! D2711 D(30,37,43,44) 6.7156 -DE/DX = 0.0 ! ! D2712 D(30,37,43,46) -48.4426 -DE/DX = 0.0 ! ! D2713 D(33,37,43,44) 108.4958 -DE/DX = 0.0 ! ! D2714 D(33,37,43,46) 53.3376 -DE/DX = 0.0 ! ! D2715 D(34,37,43,44) 43.2779 -DE/DX = 0.0 ! ! D2716 D(34,37,43,46) -11.8803 -DE/DX = 0.0 ! ! D2717 D(35,37,43,44) 166.5182 -DE/DX = 0.0 ! ! D2718 D(35,37,43,46) 111.36 -DE/DX = 0.0 ! ! D2719 D(36,37,43,44) -5.3236 -DE/DX = 0.0 ! ! D2720 D(36,37,43,46) -60.4818 -DE/DX = 0.0 ! ! D2721 D(11,39,43,42) 10.8929 -DE/DX = 0.0 ! ! D2722 D(11,39,43,44) -27.1562 -DE/DX = 0.0 ! ! D2723 D(17,39,43,42) 84.2223 -DE/DX = 0.0 ! ! D2724 D(17,39,43,44) 46.1732 -DE/DX = 0.0 ! ! D2725 D(33,39,43,42) -51.5081 -DE/DX = 0.0 ! ! D2726 D(33,39,43,44) -89.5572 -DE/DX = 0.0 ! ! D2727 D(34,39,43,42) -9.4143 -DE/DX = 0.0 ! ! D2728 D(34,39,43,44) -47.4634 -DE/DX = 0.0 ! ! D2729 D(38,39,43,42) -26.5832 -DE/DX = 0.0 ! ! D2730 D(38,39,43,44) -64.6322 -DE/DX = 0.0 ! ! D2731 D(45,39,43,42) 102.3271 -DE/DX = 0.0 ! ! D2732 D(45,39,43,44) 64.278 -DE/DX = 0.0 ! ! D2733 D(11,39,46,16) -0.0106 -DE/DX = 0.0 ! ! D2734 D(11,39,46,40) 45.0668 -DE/DX = 0.0 ! ! D2735 D(11,39,46,42) 93.2786 -DE/DX = 0.0 ! ! D2736 D(11,39,46,44) 136.5449 -DE/DX = 0.0 ! ! D2737 D(11,39,46,47) 44.8722 -DE/DX = 0.0 ! ! D2738 D(33,39,46,16) -44.8912 -DE/DX = 0.0 ! ! D2739 D(33,39,46,40) 0.1862 -DE/DX = 0.0 ! ! D2740 D(33,39,46,42) 48.3981 -DE/DX = 0.0 ! ! D2741 D(33,39,46,44) 91.6643 -DE/DX = 0.0 ! ! D2742 D(33,39,46,47) -0.0084 -DE/DX = 0.0 ! ! D2743 D(37,39,46,16) -93.2759 -DE/DX = 0.0 ! ! D2744 D(37,39,46,40) -48.1985 -DE/DX = 0.0 ! ! D2745 D(37,39,46,42) 0.0134 -DE/DX = 0.0 ! ! D2746 D(37,39,46,44) 43.2796 -DE/DX = 0.0 ! ! D2747 D(37,39,46,47) -48.3931 -DE/DX = 0.0 ! ! D2748 D(38,39,46,16) -45.0746 -DE/DX = 0.0 ! ! D2749 D(38,39,46,40) 0.0028 -DE/DX = 0.0 ! ! D2750 D(38,39,46,42) 48.2146 -DE/DX = 0.0 ! ! D2751 D(38,39,46,44) 91.4808 -DE/DX = 0.0 ! ! D2752 D(38,39,46,47) -0.1919 -DE/DX = 0.0 ! ! D2753 D(41,39,46,16) -136.5461 -DE/DX = 0.0 ! ! D2754 D(41,39,46,40) -91.4687 -DE/DX = 0.0 ! ! D2755 D(41,39,46,42) -43.2569 -DE/DX = 0.0 ! ! D2756 D(41,39,46,44) 0.0094 -DE/DX = 0.0 ! ! D2757 D(41,39,46,47) -91.6633 -DE/DX = 0.0 ! ! D2758 D(16,40,46,47) 89.0137 -DE/DX = 0.0 ! ! D2759 D(30,42,43,39) 48.4102 -DE/DX = 0.0 ! ! D2760 D(30,42,43,41) -6.7295 -DE/DX = 0.0 ! ! D2761 D(34,42,43,39) 11.845 -DE/DX = 0.0 ! ! D2762 D(34,42,43,41) -43.2947 -DE/DX = 0.0 ! ! D2763 D(36,42,43,39) 60.4525 -DE/DX = 0.0 ! ! D2764 D(36,42,43,41) 5.3128 -DE/DX = 0.0 ! ! D2765 D(47,42,43,39) -53.3902 -DE/DX = 0.0 ! ! D2766 D(47,42,43,41) -108.5299 -DE/DX = 0.0 ! ! D2767 D(48,42,43,39) -111.4308 -DE/DX = 0.0 ! ! D2768 D(48,42,43,41) -166.5705 -DE/DX = 0.0 ! ! D2769 D(46,43,44,42) 90.0041 -DE/DX = 0.0 ! ! D2770 D(39,43,49,51) -0.0003 -DE/DX = 0.0 ! ! D2771 D(39,43,49,52) 53.0144 -DE/DX = 0.0 ! ! D2772 D(41,43,49,51) -53.0272 -DE/DX = 0.0 ! ! D2773 D(41,43,49,52) -0.0125 -DE/DX = 0.0 ! ! D2774 D(30,42,46,16) 41.9034 -DE/DX = 0.0 ! ! D2775 D(30,42,46,17) -18.7087 -DE/DX = 0.0 ! ! D2776 D(30,42,46,39) -49.9498 -DE/DX = 0.0 ! ! D2777 D(30,42,46,40) 38.2037 -DE/DX = 0.0 ! ! D2778 D(30,42,46,45) -78.4408 -DE/DX = 0.0 ! ! D2779 D(36,42,46,16) 75.6759 -DE/DX = 0.0 ! ! D2780 D(36,42,46,17) 15.0638 -DE/DX = 0.0 ! ! D2781 D(36,42,46,39) -16.1773 -DE/DX = 0.0 ! ! D2782 D(36,42,46,40) 71.9762 -DE/DX = 0.0 ! ! D2783 D(36,42,46,45) -44.6682 -DE/DX = 0.0 ! ! D2784 D(37,42,46,16) 91.8424 -DE/DX = 0.0 ! ! D2785 D(37,42,46,17) 31.2303 -DE/DX = 0.0 ! ! D2786 D(37,42,46,39) -0.0108 -DE/DX = 0.0 ! ! D2787 D(37,42,46,40) 88.1427 -DE/DX = 0.0 ! ! D2788 D(37,42,46,45) -28.5017 -DE/DX = 0.0 ! ! D2789 D(48,42,46,16) -62.8951 -DE/DX = 0.0 ! ! D2790 D(48,42,46,17) -123.5073 -DE/DX = 0.0 ! ! D2791 D(48,42,46,39) -154.7484 -DE/DX = 0.0 ! ! D2792 D(48,42,46,40) -66.5948 -DE/DX = 0.0 ! ! D2793 D(48,42,46,45) 176.7607 -DE/DX = 0.0 ! ! D2794 D(49,42,46,16) -23.9713 -DE/DX = 0.0 ! ! D2795 D(49,42,46,17) -84.5834 -DE/DX = 0.0 ! ! D2796 D(49,42,46,39) -115.8245 -DE/DX = 0.0 ! ! D2797 D(49,42,46,40) -27.671 -DE/DX = 0.0 ! ! D2798 D(49,42,46,45) -144.3154 -DE/DX = 0.0 ! ! D2799 D(30,42,47,16) -91.8113 -DE/DX = 0.0 ! ! D2800 D(30,42,47,23) -31.2855 -DE/DX = 0.0 ! ! D2801 D(30,42,47,40) -88.106 -DE/DX = 0.0 ! ! D2802 D(30,42,47,50) 28.5039 -DE/DX = 0.0 ! ! D2803 D(30,42,47,51) 0.0001 -DE/DX = 0.0 ! ! D2804 D(36,42,47,16) -75.5857 -DE/DX = 0.0 ! ! D2805 D(36,42,47,23) -15.0599 -DE/DX = 0.0 ! ! D2806 D(36,42,47,40) -71.8804 -DE/DX = 0.0 ! ! D2807 D(36,42,47,50) 44.7295 -DE/DX = 0.0 ! ! D2808 D(36,42,47,51) 16.2257 -DE/DX = 0.0 ! ! D2809 D(37,42,47,16) -41.8142 -DE/DX = 0.0 ! ! D2810 D(37,42,47,23) 18.7116 -DE/DX = 0.0 ! ! D2811 D(37,42,47,40) -38.1089 -DE/DX = 0.0 ! ! D2812 D(37,42,47,50) 78.501 -DE/DX = 0.0 ! ! D2813 D(37,42,47,51) 49.9972 -DE/DX = 0.0 ! ! D2814 D(43,42,47,16) 23.9512 -DE/DX = 0.0 ! ! D2815 D(43,42,47,23) 84.477 -DE/DX = 0.0 ! ! D2816 D(43,42,47,40) 27.6564 -DE/DX = 0.0 ! ! D2817 D(43,42,47,50) 144.2664 -DE/DX = 0.0 ! ! D2818 D(43,42,47,51) 115.7625 -DE/DX = 0.0 ! ! D2819 D(44,42,47,16) 62.8382 -DE/DX = 0.0 ! ! D2820 D(44,42,47,23) 123.364 -DE/DX = 0.0 ! ! D2821 D(44,42,47,40) 66.5434 -DE/DX = 0.0 ! ! D2822 D(44,42,47,50) -176.8466 -DE/DX = 0.0 ! ! D2823 D(44,42,47,51) 154.6495 -DE/DX = 0.0 ! ! D2824 D(34,42,49,51) -11.8423 -DE/DX = 0.0 ! ! D2825 D(34,42,49,52) 43.2667 -DE/DX = 0.0 ! ! D2826 D(36,42,49,51) -60.4366 -DE/DX = 0.0 ! ! D2827 D(36,42,49,52) -5.3275 -DE/DX = 0.0 ! ! D2828 D(37,42,49,51) -48.3724 -DE/DX = 0.0 ! ! D2829 D(37,42,49,52) 6.7366 -DE/DX = 0.0 ! ! D2830 D(44,42,49,51) 111.3891 -DE/DX = 0.0 ! ! D2831 D(44,42,49,52) 166.4981 -DE/DX = 0.0 ! ! D2832 D(46,42,49,51) 53.3981 -DE/DX = 0.0 ! ! D2833 D(46,42,49,52) 108.5071 -DE/DX = 0.0 ! ! D2834 D(37,43,46,16) -10.8518 -DE/DX = 0.0 ! ! D2835 D(37,43,46,17) -84.2446 -DE/DX = 0.0 ! ! D2836 D(37,43,46,34) 9.4458 -DE/DX = 0.0 ! ! D2837 D(37,43,46,40) 26.6554 -DE/DX = 0.0 ! ! D2838 D(37,43,46,45) -102.3229 -DE/DX = 0.0 ! ! D2839 D(37,43,46,47) 51.5816 -DE/DX = 0.0 ! ! D2840 D(41,43,46,16) 27.1985 -DE/DX = 0.0 ! ! D2841 D(41,43,46,17) -46.1943 -DE/DX = 0.0 ! ! D2842 D(41,43,46,34) 47.4961 -DE/DX = 0.0 ! ! D2843 D(41,43,46,40) 64.7057 -DE/DX = 0.0 ! ! D2844 D(41,43,46,45) -64.2725 -DE/DX = 0.0 ! ! D2845 D(41,43,46,47) 89.6319 -DE/DX = 0.0 ! ! D2846 D(17,46,47,23) -0.0316 -DE/DX = 0.0 ! ! D2847 D(17,46,47,48) 163.6495 -DE/DX = 0.0 ! ! D2848 D(17,46,47,49) 126.3526 -DE/DX = 0.0 ! ! D2849 D(17,46,47,50) 55.547 -DE/DX = 0.0 ! ! D2850 D(17,46,47,51) 65.9893 -DE/DX = 0.0 ! ! D2851 D(39,46,47,23) -66.0493 -DE/DX = 0.0 ! ! D2852 D(39,46,47,48) 97.6318 -DE/DX = 0.0 ! ! D2853 D(39,46,47,49) 60.3349 -DE/DX = 0.0 ! ! D2854 D(39,46,47,50) -10.4707 -DE/DX = 0.0 ! ! D2855 D(39,46,47,51) -0.0284 -DE/DX = 0.0 ! ! D2856 D(43,46,47,23) -126.3775 -DE/DX = 0.0 ! ! D2857 D(43,46,47,48) 37.3036 -DE/DX = 0.0 ! ! D2858 D(43,46,47,49) 0.0067 -DE/DX = 0.0 ! ! D2859 D(43,46,47,50) -70.7989 -DE/DX = 0.0 ! ! D2860 D(43,46,47,51) -60.3566 -DE/DX = 0.0 ! ! D2861 D(44,46,47,23) -163.6435 -DE/DX = 0.0 ! ! D2862 D(44,46,47,48) 0.0376 -DE/DX = 0.0 ! ! D2863 D(44,46,47,49) -37.2593 -DE/DX = 0.0 ! ! D2864 D(44,46,47,50) -108.0649 -DE/DX = 0.0 ! ! D2865 D(44,46,47,51) -97.6226 -DE/DX = 0.0 ! ! D2866 D(45,46,47,23) -55.7008 -DE/DX = 0.0 ! ! D2867 D(45,46,47,48) 107.9804 -DE/DX = 0.0 ! ! D2868 D(45,46,47,49) 70.6834 -DE/DX = 0.0 ! ! D2869 D(45,46,47,50) -0.1221 -DE/DX = 0.0 ! ! D2870 D(45,46,47,51) 10.3201 -DE/DX = 0.0 ! ! D2871 D(49,47,48,42) 102.2752 -DE/DX = 0.0 ! ! D2872 D(16,47,49,30) 10.9752 -DE/DX = 0.0 ! ! D2873 D(16,47,49,52) -27.0332 -DE/DX = 0.0 ! ! D2874 D(23,47,49,30) 84.3396 -DE/DX = 0.0 ! ! D2875 D(23,47,49,52) 46.3312 -DE/DX = 0.0 ! ! D2876 D(34,47,49,30) -9.35 -DE/DX = 0.0 ! ! D2877 D(34,47,49,52) -47.3584 -DE/DX = 0.0 ! ! D2878 D(40,47,49,30) -26.5199 -DE/DX = 0.0 ! ! D2879 D(40,47,49,52) -64.5282 -DE/DX = 0.0 ! ! D2880 D(46,47,49,30) -51.4575 -DE/DX = 0.0 ! ! D2881 D(46,47,49,52) -89.4658 -DE/DX = 0.0 ! ! D2882 D(50,47,49,30) 102.4009 -DE/DX = 0.0 ! ! D2883 D(50,47,49,52) 64.3925 -DE/DX = 0.0 ! ! D2884 D(51,47,50,23) -85.9965 -DE/DX = 0.0 ! ! D2885 D(16,47,51,4) 0.0066 -DE/DX = 0.0 ! ! D2886 D(16,47,51,27) 44.8815 -DE/DX = 0.0 ! ! D2887 D(16,47,51,30) 93.2914 -DE/DX = 0.0 ! ! D2888 D(16,47,51,32) 45.0296 -DE/DX = 0.0 ! ! D2889 D(16,47,51,52) 136.5329 -DE/DX = 0.0 ! ! D2890 D(40,47,51,4) -45.0515 -DE/DX = 0.0 ! ! D2891 D(40,47,51,27) -0.1766 -DE/DX = 0.0 ! ! D2892 D(40,47,51,30) 48.2332 -DE/DX = 0.0 ! ! D2893 D(40,47,51,32) -0.0285 -DE/DX = 0.0 ! ! D2894 D(40,47,51,52) 91.4748 -DE/DX = 0.0 ! ! D2895 D(42,47,51,4) -93.2848 -DE/DX = 0.0 ! ! D2896 D(42,47,51,27) -48.4099 -DE/DX = 0.0 ! ! D2897 D(42,47,51,30) -0.0001 -DE/DX = 0.0 ! ! D2898 D(42,47,51,32) -48.2619 -DE/DX = 0.0 ! ! D2899 D(42,47,51,52) 43.2414 -DE/DX = 0.0 ! ! D2900 D(46,47,51,4) -44.8433 -DE/DX = 0.0 ! ! D2901 D(46,47,51,27) 0.0316 -DE/DX = 0.0 ! ! D2902 D(46,47,51,30) 48.4415 -DE/DX = 0.0 ! ! D2903 D(46,47,51,32) 0.1797 -DE/DX = 0.0 ! ! D2904 D(46,47,51,52) 91.683 -DE/DX = 0.0 ! ! D2905 D(48,47,51,4) -136.5576 -DE/DX = 0.0 ! ! D2906 D(48,47,51,27) -91.6827 -DE/DX = 0.0 ! ! D2907 D(48,47,51,30) -43.2729 -DE/DX = 0.0 ! ! D2908 D(48,47,51,32) -91.5347 -DE/DX = 0.0 ! ! D2909 D(48,47,51,52) -0.0314 -DE/DX = 0.0 ! ! D2910 D(42,49,51,4) -10.9621 -DE/DX = 0.0 ! ! D2911 D(42,49,51,23) -84.299 -DE/DX = 0.0 ! ! D2912 D(42,49,51,27) 51.5583 -DE/DX = 0.0 ! ! D2913 D(42,49,51,32) 26.5714 -DE/DX = 0.0 ! ! D2914 D(42,49,51,34) 9.4132 -DE/DX = 0.0 ! ! D2915 D(42,49,51,50) -102.3702 -DE/DX = 0.0 ! ! D2916 D(48,49,51,4) 27.0517 -DE/DX = 0.0 ! ! D2917 D(48,49,51,23) -46.2852 -DE/DX = 0.0 ! ! D2918 D(48,49,51,27) 89.5721 -DE/DX = 0.0 ! ! D2919 D(48,49,51,32) 64.5852 -DE/DX = 0.0 ! ! D2920 D(48,49,51,34) 47.4271 -DE/DX = 0.0 ! ! D2921 D(48,49,51,50) -64.3564 -DE/DX = 0.0 ! ! D2922 D(51,49,52,30) 90.061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd26Se26 Framework group C1[X(Cd26Se26)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 4.147253 -2.169053 -3.591025 2 34 0 1.416576 -2.150903 -4.277024 3 48 0 1.465435 -4.463860 -2.687196 4 48 0 1.234969 0.047172 -2.637609 5 34 0 4.295505 -4.753190 -2.860757 6 34 0 5.452405 0.049104 -2.778098 7 48 0 4.146667 -4.189392 -0.235432 8 48 0 4.929610 -0.000941 -0.000706 9 34 0 1.416394 -4.788241 0.099654 10 34 0 2.093383 -0.000463 0.001864 11 48 0 1.235139 -2.312716 1.277413 12 34 0 5.452232 -2.433554 1.344610 13 48 0 4.148443 -2.026795 3.671666 14 34 0 5.453472 2.381807 1.432287 15 34 0 1.418169 -2.630361 4.001796 16 48 0 1.236026 2.264130 1.360192 17 48 0 1.467578 -0.093910 5.206154 18 34 0 1.418446 2.484072 4.093980 19 34 0 4.297500 -0.100582 5.543078 20 48 0 4.148728 1.891183 3.742138 21 48 0 4.149195 4.193668 -0.083673 22 34 0 1.418768 4.781105 0.273171 23 48 0 1.467874 4.557643 -2.524002 24 34 0 4.298076 4.851312 -2.687707 25 48 0 4.148094 2.295362 -3.510899 26 34 0 1.416429 2.303527 -4.196126 27 48 0 -1.546745 -2.398393 -3.987338 28 34 0 -4.363969 -2.268971 -4.358493 29 48 0 -4.234543 -4.135666 -2.488397 30 48 0 -4.558606 0.052855 -2.873374 31 34 0 -1.353627 -4.959298 -2.985286 32 34 0 -1.552843 0.047563 -2.605818 33 48 0 -1.546393 -4.647051 -0.253758 34 48 0 -2.249437 0.000346 0.001196 35 34 0 -4.360554 -4.918503 0.036148 36 34 0 -5.044297 0.000722 0.002935 37 48 0 -4.554452 -2.521942 1.396487 38 34 0 -1.553340 -2.281309 1.262388 39 48 0 -1.541560 -2.255732 4.072690 40 34 0 -1.552343 2.235172 1.343073 41 34 0 -4.358097 -2.641304 4.149986 42 48 0 -4.553966 2.470996 1.485957 43 48 0 -4.228630 -0.086415 4.825288 44 34 0 -4.357079 2.490688 4.241824 45 34 0 -1.347949 -0.104975 5.787329 46 48 0 -1.540467 2.105345 4.150333 47 48 0 -1.543434 4.654517 -0.085404 48 34 0 -4.359501 4.916069 0.215323 49 48 0 -4.232174 4.224855 -2.335946 50 34 0 -1.351619 5.065179 -2.803830 51 48 0 -1.545267 2.542268 -3.897366 52 34 0 -4.361790 2.427490 -4.272618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0055685 0.0049744 0.0049728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.70637 -0.70599 -0.70596 -0.70454 -0.70452 Alpha occ. eigenvalues -- -0.70322 -0.70259 -0.70096 -0.70094 -0.69778 Alpha occ. eigenvalues -- -0.69777 -0.69673 -0.69520 -0.69466 -0.69374 Alpha occ. eigenvalues -- -0.69372 -0.69260 -0.69257 -0.69247 -0.69064 Alpha occ. eigenvalues -- -0.69016 -0.69015 -0.68934 -0.68903 -0.68901 Alpha occ. eigenvalues -- -0.68842 -0.67891 -0.67888 -0.67887 -0.67877 Alpha occ. eigenvalues -- -0.67871 -0.67868 -0.67769 -0.67767 -0.67740 Alpha occ. eigenvalues -- -0.67739 -0.67715 -0.67695 -0.67684 -0.67676 Alpha occ. eigenvalues -- -0.67675 -0.67657 -0.67656 -0.67639 -0.67637 Alpha occ. eigenvalues -- -0.67636 -0.67608 -0.67603 -0.67601 -0.67591 Alpha occ. eigenvalues -- -0.67581 -0.67581 -0.67567 -0.67565 -0.67560 Alpha occ. eigenvalues -- -0.67559 -0.67548 -0.67547 -0.67514 -0.67475 Alpha occ. eigenvalues -- -0.67474 -0.67472 -0.67467 -0.67466 -0.67455 Alpha occ. eigenvalues -- -0.67415 -0.67414 -0.67385 -0.67383 -0.67329 Alpha occ. eigenvalues -- -0.67326 -0.67323 -0.67322 -0.67270 -0.67262 Alpha occ. eigenvalues -- -0.67260 -0.67228 -0.67222 -0.67220 -0.67208 Alpha occ. eigenvalues -- -0.67175 -0.67173 -0.67145 -0.67143 -0.67133 Alpha occ. eigenvalues -- -0.67112 -0.67083 -0.67082 -0.67081 -0.67079 Alpha occ. eigenvalues -- -0.67054 -0.67053 -0.67018 -0.66996 -0.66989 Alpha occ. eigenvalues -- -0.66986 -0.66954 -0.66949 -0.66918 -0.66856 Alpha occ. eigenvalues -- -0.66852 -0.66847 -0.66837 -0.66804 -0.66793 Alpha occ. eigenvalues -- -0.66791 -0.66703 -0.66699 -0.66663 -0.66660 Alpha occ. eigenvalues -- -0.66630 -0.66629 -0.66624 -0.66451 -0.66448 Alpha occ. eigenvalues -- -0.66427 -0.66408 -0.66408 -0.66348 -0.66345 Alpha occ. eigenvalues -- -0.66333 -0.66298 -0.66278 -0.66270 -0.66269 Alpha occ. eigenvalues -- -0.66244 -0.66238 -0.66101 -0.66101 -0.66092 Alpha occ. eigenvalues -- -0.65960 -0.64828 -0.64824 -0.64549 -0.63973 Alpha occ. eigenvalues -- -0.63970 -0.63920 -0.63776 -0.63774 -0.63703 Alpha occ. eigenvalues -- -0.63454 -0.63454 -0.63171 -0.63160 -0.63158 Alpha occ. eigenvalues -- -0.63114 -0.62675 -0.62469 -0.62442 -0.62371 Alpha occ. eigenvalues -- -0.62368 -0.62113 -0.62111 -0.61230 -0.61110 Alpha occ. eigenvalues -- -0.61109 -0.37745 -0.36975 -0.36966 -0.36564 Alpha occ. eigenvalues -- -0.36562 -0.36425 -0.36386 -0.35690 -0.35686 Alpha occ. eigenvalues -- -0.35324 -0.35120 -0.35118 -0.34536 -0.34470 Alpha occ. eigenvalues -- -0.34469 -0.34066 -0.34018 -0.33888 -0.33885 Alpha occ. eigenvalues -- -0.33818 -0.32886 -0.32883 -0.32448 -0.32447 Alpha occ. eigenvalues -- -0.31252 -0.31248 -0.31111 -0.30604 -0.30223 Alpha occ. eigenvalues -- -0.30047 -0.30046 -0.29707 -0.29705 -0.29301 Alpha occ. eigenvalues -- -0.29265 -0.29265 -0.28927 -0.28409 -0.28162 Alpha occ. eigenvalues -- -0.28159 -0.27919 -0.27916 -0.27821 -0.27605 Alpha occ. eigenvalues -- -0.27093 -0.27090 -0.26945 -0.26944 -0.26873 Alpha occ. eigenvalues -- -0.26609 -0.26609 -0.26438 -0.26436 -0.26292 Alpha occ. eigenvalues -- -0.26226 -0.26224 -0.26177 -0.25961 -0.25957 Alpha occ. eigenvalues -- -0.25956 -0.25862 -0.25860 -0.25638 -0.25449 Alpha occ. eigenvalues -- -0.25448 -0.25200 -0.25003 -0.24994 -0.24990 Alpha occ. eigenvalues -- -0.24867 -0.24818 -0.24817 -0.24412 -0.24408 Alpha occ. eigenvalues -- -0.24318 -0.24123 -0.23696 -0.23694 Alpha virt. eigenvalues -- -0.13825 -0.11528 -0.11335 -0.11334 -0.10329 Alpha virt. eigenvalues -- -0.09971 -0.09969 -0.09639 -0.09634 -0.09006 Alpha virt. eigenvalues -- -0.08463 -0.08404 -0.08086 -0.08080 -0.07147 Alpha virt. eigenvalues -- -0.07142 -0.06744 -0.06741 -0.06738 -0.06157 Alpha virt. eigenvalues -- -0.06149 -0.05837 -0.05246 -0.05240 -0.04901 Alpha virt. eigenvalues -- -0.04436 -0.04339 -0.03831 -0.03827 -0.03352 Alpha virt. eigenvalues -- -0.03078 -0.03076 -0.02096 -0.02094 -0.01874 Alpha virt. eigenvalues -- -0.00982 -0.00980 -0.00775 -0.00259 -0.00150 Alpha virt. eigenvalues -- -0.00148 0.00105 0.00107 0.00199 0.00200 Alpha virt. eigenvalues -- 0.00207 0.00798 0.01601 0.01821 0.02023 Alpha virt. eigenvalues -- 0.02027 0.02453 0.02459 0.02640 0.02641 Alpha virt. eigenvalues -- 0.02901 0.02905 0.03065 0.03120 0.03664 Alpha virt. eigenvalues -- 0.03672 0.03735 0.04350 0.04355 0.04669 Alpha virt. eigenvalues -- 0.04680 0.04794 0.05376 0.05379 0.05811 Alpha virt. eigenvalues -- 0.06022 0.06647 0.06651 0.06930 0.06931 Alpha virt. eigenvalues -- 0.07077 0.07494 0.07872 0.07875 0.08224 Alpha virt. eigenvalues -- 0.08234 0.08452 0.08828 0.08830 0.08975 Alpha virt. eigenvalues -- 0.09117 0.09515 0.09528 0.09790 0.09797 Alpha virt. eigenvalues -- 0.09884 0.10195 0.10250 0.10260 0.10938 Alpha virt. eigenvalues -- 0.11038 0.11046 0.11451 0.11759 0.11768 Alpha virt. eigenvalues -- 0.11905 0.12058 0.12059 0.13085 0.13415 Alpha virt. eigenvalues -- 0.13417 0.13797 0.14002 0.14112 0.14115 Alpha virt. eigenvalues -- 0.14323 0.14324 0.14950 0.14953 0.15379 Alpha virt. eigenvalues -- 0.15410 0.16043 0.16044 0.16270 0.16341 Alpha virt. eigenvalues -- 0.16346 0.16420 0.16424 0.16441 0.17074 Alpha virt. eigenvalues -- 0.17214 0.17355 0.17359 0.17941 0.17942 Alpha virt. eigenvalues -- 0.18113 0.18272 0.18351 0.18356 0.18382 Alpha virt. eigenvalues -- 0.18632 0.18877 0.18877 0.19471 0.19895 Alpha virt. eigenvalues -- 0.19898 0.20426 0.20431 0.20579 0.20584 Alpha virt. eigenvalues -- 0.21284 0.21298 0.21301 0.21423 0.21834 Alpha virt. eigenvalues -- 0.21905 0.22662 0.22664 0.23372 0.23374 Alpha virt. eigenvalues -- 0.23828 0.24467 0.24530 0.24535 0.25154 Alpha virt. eigenvalues -- 0.25374 0.25381 0.25464 0.25467 0.26059 Alpha virt. eigenvalues -- 0.26760 0.26763 0.27400 0.27946 0.27956 Alpha virt. eigenvalues -- 0.28609 0.28727 0.28735 0.31298 0.31313 Alpha virt. eigenvalues -- 0.33243 0.33976 0.33978 0.35749 0.35757 Alpha virt. eigenvalues -- 0.37902 0.41664 0.42975 0.42989 0.44753 Alpha virt. eigenvalues -- 0.45642 0.45978 0.45985 0.46182 0.46185 Alpha virt. eigenvalues -- 0.47130 0.47569 0.47897 0.47901 0.47908 Alpha virt. eigenvalues -- 0.48008 0.48020 0.48528 0.48534 0.48590 Alpha virt. eigenvalues -- 0.49149 0.49150 0.49384 0.49391 0.50393 Alpha virt. eigenvalues -- 0.50398 0.50657 0.50658 0.50667 0.50800 Alpha virt. eigenvalues -- 0.51517 0.51524 0.52042 0.52094 0.52098 Alpha virt. eigenvalues -- 0.52612 0.52621 0.52642 0.52689 0.52690 Alpha virt. eigenvalues -- 0.53303 0.53570 0.53581 0.53587 0.53734 Alpha virt. eigenvalues -- 0.53736 0.54253 0.54563 0.54569 0.55269 Alpha virt. eigenvalues -- 0.55275 0.55300 0.55307 0.55773 0.55781 Alpha virt. eigenvalues -- 0.55846 0.56284 0.56294 0.56533 0.56536 Alpha virt. eigenvalues -- 0.56997 0.57017 0.57023 0.57124 0.57400 Alpha virt. eigenvalues -- 0.57404 0.57574 0.57924 0.57977 0.58287 Alpha virt. eigenvalues -- 0.58291 0.58675 0.58683 0.58843 0.58851 Alpha virt. eigenvalues -- 0.58861 0.59562 0.60222 0.60230 0.60649 Alpha virt. eigenvalues -- 0.60651 0.61148 0.61285 0.61286 0.61579 Alpha virt. eigenvalues -- 0.61864 0.61875 0.61984 0.62201 0.62202 Alpha virt. eigenvalues -- 0.62257 0.62302 0.62940 0.62943 0.63036 Alpha virt. eigenvalues -- 0.63104 0.63619 0.63636 0.63647 0.64135 Alpha virt. eigenvalues -- 0.64146 0.64725 0.64729 0.64873 0.64985 Alpha virt. eigenvalues -- 0.65152 0.65155 0.65312 0.65314 0.65628 Alpha virt. eigenvalues -- 0.65638 0.65702 0.66146 0.66512 0.66518 Alpha virt. eigenvalues -- 0.66726 0.66809 0.66812 0.67285 0.67291 Alpha virt. eigenvalues -- 0.67482 0.67541 0.67554 0.67831 0.67857 Alpha virt. eigenvalues -- 0.67930 0.67932 0.68344 0.68351 0.68701 Alpha virt. eigenvalues -- 0.68737 0.68765 0.68768 0.69164 0.69592 Alpha virt. eigenvalues -- 0.69596 0.69778 0.69973 0.70380 0.70448 Alpha virt. eigenvalues -- 0.70457 0.70865 0.70867 0.71446 0.71495 Alpha virt. eigenvalues -- 0.71657 0.71662 0.72008 0.72020 0.72347 Alpha virt. eigenvalues -- 0.72351 0.72544 0.72546 0.73259 0.73262 Alpha virt. eigenvalues -- 0.73266 0.73415 0.73419 0.73441 0.74456 Alpha virt. eigenvalues -- 0.74465 0.74567 0.74922 0.74925 0.75886 Alpha virt. eigenvalues -- 0.75896 0.76618 0.76633 0.76695 0.76755 Alpha virt. eigenvalues -- 0.76874 0.77374 0.77378 0.78317 0.78331 Alpha virt. eigenvalues -- 0.78994 0.78998 0.79161 0.79288 0.80692 Alpha virt. eigenvalues -- 0.80727 0.80927 0.81715 0.81718 0.83390 Alpha virt. eigenvalues -- 0.83974 0.84000 0.84939 0.85088 0.85107 Alpha virt. eigenvalues -- 0.86416 0.86450 0.86709 0.87394 0.87398 Alpha virt. eigenvalues -- 0.88985 0.89699 0.89912 0.89941 0.92010 Alpha virt. eigenvalues -- 0.92027 0.92157 0.93845 0.93875 0.94258 Alpha virt. eigenvalues -- 0.97004 0.97044 1.04106 1.04123 1.08240 Alpha virt. eigenvalues -- 4.92503 5.75741 5.99036 6.20570 6.20611 Alpha virt. eigenvalues -- 6.21262 6.30742 6.30801 6.38823 6.38917 Alpha virt. eigenvalues -- 6.47719 6.47783 6.65065 6.65121 6.65567 Alpha virt. eigenvalues -- 6.73815 6.85190 6.85270 6.86191 6.88779 Alpha virt. eigenvalues -- 6.94849 6.94938 7.02065 7.15101 7.17049 Alpha virt. eigenvalues -- 7.17110 24.17948 24.36994 24.48365 24.53152 Alpha virt. eigenvalues -- 24.53188 24.55877 24.55911 24.61624 24.63147 Alpha virt. eigenvalues -- 24.63199 24.66625 24.68567 24.68643 24.71197 Alpha virt. eigenvalues -- 24.71223 24.73082 24.73395 24.73486 24.81957 Alpha virt. eigenvalues -- 24.88788 24.88803 24.99848 25.05423 25.08002 Alpha virt. eigenvalues -- 25.08024 25.31558 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Cd 0.428612 2 Se -0.575882 3 Cd 0.540142 4 Cd 0.721732 5 Se -0.405246 6 Se -0.501604 7 Cd 0.428475 8 Cd 0.607535 9 Se -0.575578 10 Se -0.694040 11 Cd 0.721641 12 Se -0.501587 13 Cd 0.428598 14 Se -0.501507 15 Se -0.576066 16 Cd 0.721386 17 Cd 0.540480 18 Se -0.575853 19 Se -0.405309 20 Cd 0.428502 21 Cd 0.428580 22 Se -0.575642 23 Cd 0.540166 24 Se -0.405360 25 Cd 0.428678 26 Se -0.576011 27 Cd 0.565835 28 Se -0.427270 29 Cd 0.384357 30 Cd 0.514471 31 Se -0.540812 32 Se -0.713435 33 Cd 0.565757 34 Cd 0.755923 35 Se -0.427069 36 Se -0.615548 37 Cd 0.514864 38 Se -0.713874 39 Cd 0.565587 40 Se -0.713712 41 Se -0.427240 42 Cd 0.514698 43 Cd 0.384442 44 Se -0.427171 45 Se -0.540926 46 Cd 0.565673 47 Cd 0.565732 48 Se -0.427102 49 Cd 0.384208 50 Se -0.540730 51 Cd 0.565827 52 Se -0.427327 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.428612 2 Se -0.575882 3 Cd 0.540142 4 Cd 0.721732 5 Se -0.405246 6 Se -0.501604 7 Cd 0.428475 8 Cd 0.607535 9 Se -0.575578 10 Se -0.694040 11 Cd 0.721641 12 Se -0.501587 13 Cd 0.428598 14 Se -0.501507 15 Se -0.576066 16 Cd 0.721386 17 Cd 0.540480 18 Se -0.575853 19 Se -0.405309 20 Cd 0.428502 21 Cd 0.428580 22 Se -0.575642 23 Cd 0.540166 24 Se -0.405360 25 Cd 0.428678 26 Se -0.576011 27 Cd 0.565835 28 Se -0.427270 29 Cd 0.384357 30 Cd 0.514471 31 Se -0.540812 32 Se -0.713435 33 Cd 0.565757 34 Cd 0.755923 35 Se -0.427069 36 Se -0.615548 37 Cd 0.514864 38 Se -0.713874 39 Cd 0.565587 40 Se -0.713712 41 Se -0.427240 42 Cd 0.514698 43 Cd 0.384442 44 Se -0.427171 45 Se -0.540926 46 Cd 0.565673 47 Cd 0.565732 48 Se -0.427102 49 Cd 0.384208 50 Se -0.540730 51 Cd 0.565827 52 Se -0.427327 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 50076.6025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7744 Y= -0.0125 Z= -0.0136 Tot= 0.7747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -878.9193 YY= -882.7802 ZZ= -882.9561 XY= 0.0675 XZ= 0.0128 YZ= -0.0178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6325 YY= -1.2284 ZZ= -1.4042 XY= 0.0675 XZ= 0.0128 YZ= -0.0178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -229.7625 YYY= -2.2115 ZZZ= -37.1000 XYY= 70.1050 XXY= -0.2294 XXZ= -0.0448 XZZ= 70.8734 YZZ= 1.6945 YYZ= 35.4951 XYZ= -0.1113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60581.4245 YYYY= -49077.1821 ZZZZ= -49047.6544 XXXY= 1.4849 XXXZ= 0.2469 YYYX= -58.2794 YYYZ= -1.0194 ZZZX= -1109.4935 ZZZY= -0.0369 XXYY= -18353.0861 XXZZ= -18351.1766 YYZZ= -16353.9046 XXYZ= 0.4091 YYXZ= 1112.7922 ZZXY= 60.6227 N-N= 9.064174223009D+03 E-N=-2.186900097382D+04 KE= 1.143614253610D+03 1|1|UNPC-FIST-HP|FOpt|RB3LYP|LANL2DZ|Cd26Se26|FIST|03-Nov-2012|0||# op t b3lyp/lanl2dz direct optcyc=100||CdSe26 OPT||0,1|Cd,0.1700872503,-0. 8628838661,-0.5511722875|Se,-0.2346092744,-1.4810216469,2.1657465401|C d,2.561427761,-1.2323507565,2.172827969|Cd,-1.347250828,1.0247743005,2 .3533899106|Se,2.7820589681,-1.4949676174,-0.6565687634|Se,-1.33761851 15,0.9491150957,-1.8656967604|Cd,3.5775054381,1.0668321266,-0.46475128 42|Cd,0.059980539,3.3376907003,-1.2902435039|Se,4.2116114554,1.0348093 157,2.2779071151|Se,0.0068180364,3.3094016016,1.5453458376|Cd,2.630627 4424,3.2748743921,2.4533953851|Se,2.8491673487,3.3197636472,-1.7600613 939|Cd,3.6129068839,5.5321150842,-0.4174110228|Se,-1.3014318044,5.7621 02081,-1.8138595818|Se,4.2486861942,5.4934586068,2.3252088519|Cd,-1.31 46616037,5.5957523369,2.4025424137|Cd,2.6320983753,7.7891250024,2.2699 027816|Se,-0.1601786306,8.0866569798,2.269090893|Se,2.8572584246,8.109 9692132,-0.5529300249|Cd,0.235367498,7.5185416199,-0.4604762238|Cd,-3. 6486959487,5.317938615,-0.5587947454|Se,-4.0370403149,5.8877299158,2.1 710727446|Cd,-5.2151768036,3.3424048557,2.0719013081|Se,-5.4974349828, 3.3748207922,-0.7640045728|Cd,-3.6785903071,1.4004410989,-0.6007629595 |Se,-4.0742306412,0.7780592841,2.1172700649|Cd,0.0667658645,-1.3824757 219,5.1365882403|Se,-0.2818659517,-1.6726811466,7.9447005545|Cd,2.2646 958938,-0.9597852872,7.8714807084|Cd,-1.5783047893,0.7594009223,8.1410 764338|Se,2.7928315826,-1.7659612132,4.9911862399|Se,-1.385064317,1.02 241608,5.1411257365|Cd,3.858672044,0.7642600469,5.2317481588|Cd,-0.076 9097627,3.262114399,5.887101111|Se,4.1838638394,0.8528415621,8.0537404 911|Se,-0.1296028146,3.233499578,8.6813179791|Cd,2.7610733943,3.212980 329,8.2461903905|Se,2.5427990073,3.2469758443,5.2405683546|Cd,3.900879 8732,5.7071674373,5.2813425332|Se,-1.3509458112,5.5363720895,5.1902468 655|Se,4.2210012959,5.5544903439,8.1029969687|Cd,-1.5433112796,5.74412 30973,8.191180345|Cd,2.3300613623,7.3993286827,7.9574976713|Se,-0.2033 123586,8.1560233824,8.0459343173|Se,2.8735349051,8.2592966354,5.095805 8902|Cd,0.1409845335,7.9175600404,5.232617166|Cd,-4.1592965686,5.48112 01433,5.1272463025|Se,-4.2930182881,5.8409909506,7.9453475186|Cd,-4.94 15395855,3.2808478912,7.7778628051|Se,-5.8483001349,3.3174924011,4.879 7426994|Cd,-4.191825512,1.1234296082,5.0811848491|Se,-4.3297833602,0.7 096778416,7.8912674164||Version=IA32W-G09RevB.01|State=1-A|HF=-1491.94 75706|RMSD=7.966e-009|RMSF=3.847e-005|Dipole=-0.0041271,-0.0103828,0.3 045713|Quadrupole=-0.9339369,-1.0226482,1.9565851,-0.0482821,-0.016550 1,-0.0662319|PG=C01 [X(Cd26Se26)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 17 days 21 hours 24 minutes 51.0 seconds. File lengths (MBytes): RWF= 742 Int= 0 D2E= 0 Chk= 204 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 03 20:31:45 2012.