Gaussian 09 GINC-KIMIK2023 CBGUSER 000149296 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.3152999999997 0 1 AuxInfo=1/0/N:27,28,22,24,16,19,20,21,25,26,18,13,14,15,23,17,10,9,12,11,8,6,4,5,7,2,3,1/E:(7,8)(9,10)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:48SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s8;s5s9;s5s10;s9;s11;s4;s10;s6s14;s13s17;s12;s15;s15;s16;s7;s19s22;s20s23;s21s23;s6;s1;s4;s13;s14;s16;s18;s19;s20;s21;s22;s24;s25;s26;s6;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18914.inp" -scrdir="/scratch/" chk=000149296.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 28 2 3 7 28 8 15 29 11 12 17 27 41 23 42 9 10 11 13 12 16 14 19 18 30 17 31 20 21 22 32 18 33 24 34 25 35 26 36 24 37 25 26 38 39 40 43 44 45 46 47 48 1.451 1.4494 1.7222 1.7789 1.4212 1.4011 1.0159 1.3471 1.3471 1.4103 1.4302 1.015 1.4277 1.029 1.3986 1.3985 1.4051 1.4058 1.4051 1.4058 1.3924 1.3923 1.3917 1.0869 1.3971 1.0895 1.3994 1.3996 1.3916 1.087 1.3891 1.0857 1.3971 1.0886 1.3949 1.0872 1.395 1.087 1.3889 1.0857 1.395 1.395 1.0861 1.0869 1.087 1.0951 1.0944 1.0948 1.0916 1.0924 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 7 8 8 15 11 17 17 27 1 1 23 4 4 9 8 8 11 8 8 12 5 5 9 5 5 10 9 9 18 11 11 17 4 4 20 10 10 22 6 6 14 13 13 17 12 12 24 15 15 25 15 15 26 16 16 24 7 7 25 19 19 22 20 20 23 21 21 23 6 6 6 43 43 44 1 1 1 46 46 47 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 7 28 7 28 28 15 29 29 12 27 41 41 23 42 42 9 10 10 11 13 13 12 16 16 9 14 14 10 19 19 18 30 30 17 31 31 20 21 21 22 32 32 14 18 18 17 33 33 24 34 34 25 35 35 26 36 36 24 37 37 25 26 26 22 38 38 23 39 39 23 40 40 43 44 45 44 45 45 46 47 48 47 48 48 120.5618 108.4202 106.8601 110.9435 107.8696 100.1705 132.3078 112.7017 114.9902 120.0897 122.8983 116.1416 117.4134 118.1975 115.0897 113.9084 119.7003 119.7261 120.5736 117.7753 121.7827 120.4419 117.7772 121.7772 120.4456 121.8915 120.0553 118.0532 121.8926 120.0581 118.0493 120.383 121.9989 117.6169 121.6528 118.9985 119.3486 120.3395 120.3092 119.3513 120.3777 122.0212 117.6005 119.9721 120.0588 119.969 119.5 118.4793 122.0182 121.653 119.7778 118.5692 120.3245 120.5131 119.1621 120.3274 121.2872 118.3855 119.5108 120.2373 120.2519 120.05 119.9547 119.9953 119.9637 119.9335 120.1028 120.0057 119.1195 120.8703 119.9959 119.3707 120.6334 111.5062 111.5287 109.6538 109.2509 107.569 107.1592 109.0459 107.8642 109.3487 109.712 111.207 109.5958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2 2 3 3 28 28 2 2 2 3 3 3 7 7 7 15 15 29 29 8 8 29 29 12 12 11 11 27 27 41 41 17 17 17 41 41 41 1 1 42 42 4 4 10 10 4 4 9 9 8 8 13 13 8 8 11 11 8 8 16 16 8 8 12 12 5 5 9 9 5 5 10 10 9 9 30 30 11 11 31 31 4 4 21 21 4 4 20 20 10 10 32 32 6 6 14 14 12 12 34 34 15 15 35 35 15 15 36 36 16 16 37 37 7 7 26 26 7 7 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 8 8 8 8 15 15 15 15 11 11 12 12 17 17 17 17 27 27 27 27 27 27 23 23 23 23 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 23 42 23 42 23 42 46 47 48 46 47 48 46 47 48 9 10 9 10 20 21 20 21 9 14 10 19 14 18 14 18 43 44 45 43 44 45 25 26 25 26 11 13 11 13 12 16 12 16 5 14 5 14 18 30 18 30 5 19 5 19 22 32 22 32 17 31 17 31 24 34 24 34 17 33 17 33 6 18 6 18 25 35 25 35 26 36 26 36 24 37 24 37 13 33 13 33 22 38 22 38 23 39 23 39 23 40 23 40 19 38 19 38 20 39 20 39 21 40 21 40 -169.0311 51.6116 -34.4992 -173.8566 79.2332 -60.1241 -55.8192 63.2697 -177.6102 173.1894 -67.7217 51.3984 57.1237 176.2127 -64.6673 -90.0075 90.0534 90.1851 -89.754 179.9485 0.0129 -0.2476 179.8168 0.0023 -179.998 0.0 179.9997 -150.1207 29.9148 8.0528 -171.9117 51.6393 -70.7995 170.6676 -106.2755 131.2857 12.7528 70.6381 -109.3355 -149.5462 30.4803 -179.9461 0.0502 -0.0075 179.9888 179.9482 -0.0521 0.0096 -179.9906 0.0014 -179.9983 -179.9949 0.0054 179.996 -0.4159 -0.0079 179.5803 -0.0059 179.9944 179.9943 -0.0053 -179.9995 0.2958 0.0002 -179.7045 -179.9995 -0.0208 0.0002 179.9789 -179.9896 -0.0069 0.01 179.9927 0.0046 179.4418 -179.6012 -0.1639 -179.968 -0.0034 0.0534 -179.982 -179.9293 -0.1253 0.0069 179.8109 179.9401 -0.0776 0.0039 179.9862 0.0004 -179.9343 179.7179 -0.2168 179.9655 0.5489 0.001 -179.4156 -0.0096 179.9803 -179.9925 -0.0026 -0.0179 179.2178 -179.8245 -0.5888 -0.0036 179.9085 -179.9865 -0.0743 0.0041 -179.9857 179.9388 -0.051 -179.9554 0.8225 0.0181 -179.204 179.9662 0.0552 -0.0074 -179.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 267 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 17787 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.15D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00282 0.00501 0.00972 0.01299 0.01482 0.01537 0.01568 0.01910 0.01924 0.01960 0.02000 0.02044 0.02058 0.02072 0.02087 0.02105 0.02110 0.02119 0.02120 0.02125 0.02135 0.02147 0.02149 0.02153 0.02155 0.02157 0.02163 0.02183 0.02189 0.02201 0.02214 0.02218 0.02223 0.02284 0.02304 0.02426 0.02980 0.03766 0.06417 0.06690 0.07325 0.07495 0.07758 0.08841 0.10654 0.13111 0.13211 0.15043 0.15676 0.15903 0.15957 0.15979 0.15993 0.15997 0.15998 0.15998 0.16000 0.16001 0.16006 0.16011 0.16022 0.16027 0.16055 0.16110 0.16126 0.16472 0.18447 0.20277 0.21950 0.21980 0.22015 0.22401 0.22594 0.22740 0.22872 0.23502 0.23535 0.24056 0.24516 0.24704 0.24807 0.24963 0.24993 0.25086 0.25208 0.26307 0.26783 0.32752 0.34243 0.34284 0.34327 0.34542 0.34652 0.34700 0.34870 0.34985 0.35138 0.35161 0.35170 0.35179 0.35243 0.35285 0.35315 0.35361 0.35543 0.38263 0.39134 0.40859 0.41647 0.41961 0.42095 0.42128 0.42216 0.42600 0.43246 0.44013 0.44630 0.44866 0.45060 0.45180 0.45244 0.45600 0.45727 0.45857 0.46068 0.46298 0.46470 0.46737 0.46780 0.46973 0.47107 0.48335 0.50203 0.54131 0.54824 0.61162 0.94155 RFO step: Lambda=-1.28465161D-07. 1 2 0.00069296 0.00000053 0.00000050 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.07734 3.07465 3.89640 3.65798 2.69191 2.65640 1.93260 2.60040 2.58685 2.62897 2.76378 1.92496 2.66962 1.96699 2.69373 2.70749 2.77005 2.71729 2.76029 2.71719 2.69578 2.72183 2.62200 2.06678 2.66013 2.07003 2.70085 2.69625 2.63415 2.07147 2.73889 2.06786 2.62985 2.06790 2.64576 2.07310 2.65113 2.06613 2.71471 2.07000 2.70126 2.70049 2.07046 2.06703 2.07501 2.09404 2.09506 2.08287 2.07589 2.07658 2.07599 2.12513 1.86573 1.87971 1.84830 1.84586 1.88942 2.23478 2.01746 2.01617 2.05864 2.17755 2.04527 2.06006 1.97762 1.75618 1.97759 2.12743 2.06969 2.08451 2.06256 2.16434 2.05550 2.05591 2.15349 2.07365 2.14560 2.05367 2.08350 2.15724 2.05625 2.06959 2.12168 2.08301 2.07846 2.12303 2.03975 2.12020 2.07092 2.13749 2.07443 2.11003 2.08917 2.08349 2.11233 2.10097 2.06978 2.11080 2.08326 2.08907 2.11177 2.04068 2.13072 2.11072 2.08522 2.08702 2.09485 2.09260 2.09542 2.09976 2.09577 2.08756 2.05899 2.15825 2.06585 2.10049 2.09746 2.08512 2.10255 2.11341 2.06718 2.11697 2.08155 2.08452 1.95443 1.95854 1.90126 1.88744 1.87916 1.87996 1.86219 1.82929 1.86301 1.96194 1.97552 1.95987 2.86687 0.75023 -1.12662 3.03992 0.84627 -1.27038 -0.80267 1.28137 -2.91976 -3.09986 -1.01582 1.06623 1.20882 -2.99033 -0.90828 -1.00248 2.19944 2.33285 -0.74842 3.02988 -0.14013 -0.30533 2.80785 -0.01823 -3.12878 -0.03505 3.12295 3.11539 -0.01028 0.00111 -3.12456 1.05244 -1.07408 3.12901 -2.11667 2.03999 -0.04011 1.29788 -1.85901 -2.99845 0.12785 -3.12439 -0.02672 -0.04362 3.05404 3.07831 -0.08138 -0.00448 3.11902 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0.00004 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00005 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00013 0.00015 -0.00006 0.00001 0.00003 0.00001 -0.00008 0.00017 0.00004 0.00000 -0.00001 -0.00003 0.00004 -0.00013 -0.00013 -0.00005 -0.00009 0.00012 -0.00004 0.00004 -0.00008 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00010 0.00010 0.00000 0.00000 -0.00004 0.00004 0.00003 0.00003 -0.00006 -0.00002 0.00005 -0.00004 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00010 -0.00003 0.00004 -0.00007 0.00107 0.00127 0.00101 0.00122 0.00105 0.00126 0.00048 0.00043 0.00038 0.00065 0.00060 0.00056 0.00063 0.00058 0.00054 -0.00039 -0.00020 -0.00122 -0.00104 0.00004 0.00008 0.00088 0.00093 0.00002 0.00016 -0.00002 0.00007 0.00035 0.00017 0.00042 0.00024 -0.00011 -0.00011 -0.00008 -0.00019 -0.00018 -0.00016 -0.00009 -0.00002 -0.00037 -0.00030 0.00007 0.00012 -0.00011 -0.00006 -0.00007 -0.00002 0.00011 0.00016 0.00005 -0.00010 0.00000 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00014 -0.00009 -0.00018 0.00009 0.00008 0.00013 0.00013 -0.00002 -0.00011 0.00012 0.00003 0.00002 0.00000 0.00011 0.00009 0.00008 0.00004 0.00008 0.00004 -0.00017 0.00001 -0.00007 0.00010 0.00023 0.00021 0.00019 0.00017 -0.00014 -0.00013 -0.00009 -0.00009 0.00000 0.00001 0.00000 0.00001 0.00007 0.00010 -0.00011 -0.00007 0.00002 0.00000 0.00004 0.00002 -0.00005 0.00003 -0.00003 0.00004 -0.00013 0.00009 -0.00014 0.00008 -0.00007 -0.00005 -0.00008 -0.00006 -0.00010 -0.00018 -0.00018 -0.00025 0.00019 -0.00002 0.00027 0.00005 0.00013 0.00019 0.00148 0.00023 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00032 -0.00002 0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00007 0.00016 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00012 0.00042 -0.00013 -0.00003 0.00001 -0.00017 -0.00014 0.00016 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00005 -0.00023 0.00015 -0.00014 0.00018 -0.00004 0.00005 -0.00010 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00012 -0.00011 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00014 -0.00008 -0.00001 -0.00001 0.00002 0.00006 0.00005 -0.00011 0.00001 0.00010 -0.00011 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00011 -0.00001 0.00008 0.00006 0.00004 -0.00006 0.00076 0.00075 0.00086 0.00085 0.00078 0.00077 0.00129 0.00130 0.00126 0.00152 0.00153 0.00149 0.00162 0.00163 0.00159 -0.00081 -0.00072 -0.00113 -0.00104 0.00027 0.00046 0.00060 0.00079 0.00000 0.00004 0.00006 0.00008 -0.00029 -0.00051 0.00071 0.00049 0.00040 0.00039 0.00036 -0.00060 -0.00061 -0.00064 0.00000 0.00005 -0.00022 -0.00018 0.00010 0.00027 0.00002 0.00018 -0.00006 0.00004 0.00004 0.00013 -0.00004 -0.00008 -0.00019 -0.00023 -0.00007 -0.00008 0.00010 0.00009 -0.00008 -0.00010 -0.00017 -0.00019 0.00005 0.00008 0.00015 0.00018 0.00018 0.00006 0.00022 0.00009 0.00009 0.00006 0.00011 0.00008 0.00005 0.00006 0.00006 0.00007 -0.00028 -0.00006 -0.00015 0.00007 0.00037 0.00030 0.00019 0.00012 -0.00030 -0.00027 -0.00010 -0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00014 0.00014 -0.00008 -0.00008 0.00003 -0.00001 0.00006 0.00002 -0.00002 0.00005 0.00005 0.00012 -0.00015 0.00006 -0.00018 0.00003 -0.00008 -0.00004 -0.00010 -0.00006 -0.00018 -0.00025 -0.00023 -0.00029 0.00027 0.00006 0.00031 0.00010 3.07747 3.07484 3.89788 3.65822 2.69189 2.65644 1.93260 2.60042 2.58686 2.62900 2.76378 1.92497 2.66930 1.96698 2.69373 2.70752 2.76999 2.71726 2.76027 2.71717 2.69578 2.72182 2.62202 2.06679 2.66015 2.07003 2.70084 2.69629 2.63418 2.07147 2.73885 2.06786 2.62986 2.06790 2.64573 2.07309 2.65107 2.06613 2.71470 2.07000 2.70133 2.70065 2.07045 2.06704 2.07502 2.09404 2.09506 2.08288 2.07589 2.07659 2.07601 2.12501 1.86615 1.87958 1.84827 1.84587 1.88924 2.23464 2.01762 2.01620 2.05865 2.17752 2.04524 2.06009 1.97757 1.75596 1.97774 2.12729 2.06986 2.08447 2.06261 2.16423 2.05555 2.05592 2.15348 2.07365 2.14558 2.05370 2.08349 2.15724 2.05623 2.06961 2.12165 2.08302 2.07848 2.12301 2.03979 2.12018 2.07092 2.13743 2.07449 2.11003 2.08928 2.08337 2.11231 2.10097 2.06980 2.11079 2.08323 2.08910 2.11177 2.04070 2.13071 2.11067 2.08524 2.08706 2.09483 2.09259 2.09546 2.09977 2.09574 2.08758 2.05893 2.15839 2.06577 2.10048 2.09746 2.08514 2.10262 2.11346 2.06707 2.11697 2.08165 2.08442 1.95440 1.95858 1.90127 1.88744 1.87914 1.87996 1.86209 1.82928 1.86309 1.96200 1.97556 1.95980 2.86763 0.75098 -1.12576 3.04077 0.84705 -1.26961 -0.80138 1.28267 -2.91850 -3.09834 -1.01429 1.06772 1.21044 -2.98870 -0.90669 -1.00329 2.19872 2.33171 -0.74946 3.03015 -0.13967 -0.30473 2.80865 -0.01822 -3.12874 -0.03500 3.12303 3.11510 -0.01079 0.00182 -3.12407 1.05284 -1.07369 3.12937 -2.11728 2.03938 -0.04075 1.29788 -1.85896 -2.99867 0.12767 -3.12428 -0.02645 -0.04360 3.05423 3.07825 -0.08134 -0.00444 3.11915 0.05774 -3.11544 -3.04285 0.06716 3.13167 -0.01909 -0.05352 3.07890 0.04675 -3.11140 -3.07769 0.04735 3.11657 -0.05915 -0.04320 3.06426 3.08001 -0.04018 -0.03165 3.13134 3.10743 -0.02857 -0.01858 3.12862 0.00308 3.13276 -3.12937 0.00031 3.13770 -0.01932 -0.02628 3.09988 3.13348 -0.03085 0.01907 3.13792 -3.10558 0.00944 0.00774 3.12276 0.00928 3.13601 -3.09830 0.02843 -3.12248 0.03107 0.03443 -3.09520 -0.01565 -3.14123 3.12004 -0.00553 -0.01189 3.12000 -3.13072 0.00116 -0.04201 3.11815 3.12620 0.00318 0.02088 -3.13662 -3.10593 0.01976 3.10575 -0.02640 -0.02142 3.12962 -3.07764 0.04535 0.04864 -3.11155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000016 0.005578 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.877987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 28 2 3 7 28 8 15 29 11 12 17 27 41 23 42 9 10 11 13 12 16 14 19 18 30 17 31 20 21 22 32 18 33 24 34 25 35 26 36 24 37 25 26 38 39 40 43 44 45 46 47 48 1.6285 1.627 2.0619 1.9357 1.4245 1.4057 1.0227 1.3761 1.3689 1.3912 1.4625 1.0186 1.4127 1.0409 1.4255 1.4327 1.4658 1.4379 1.4607 1.4379 1.4265 1.4403 1.3875 1.0937 1.4077 1.0954 1.4292 1.4268 1.3939 1.0962 1.4494 1.0943 1.3917 1.0943 1.4001 1.097 1.4029 1.0934 1.4366 1.0954 1.4294 1.429 1.0956 1.0938 1.098 1.1081 1.1087 1.1022 1.0985 1.0989 1.0986 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 7 8 8 15 11 17 17 27 1 1 23 4 4 9 8 8 11 8 8 12 5 5 9 5 5 10 9 9 18 11 11 17 4 4 20 10 10 22 6 6 14 13 13 17 12 12 24 15 15 25 15 15 26 16 16 24 7 7 25 19 19 22 20 20 23 21 21 23 6 6 6 43 43 44 1 1 1 46 46 47 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 7 28 7 28 28 15 29 29 12 27 41 41 23 42 42 9 10 10 11 13 13 12 16 16 9 14 14 10 19 19 18 30 30 17 31 31 20 21 21 22 32 32 14 18 18 17 33 33 24 34 34 25 35 35 26 36 36 24 37 37 25 26 26 22 38 38 23 39 39 23 40 40 43 44 45 44 45 45 46 47 48 47 48 48 121.761 106.8986 107.6995 105.8998 105.7601 108.2555 128.0434 115.5919 115.518 117.9516 124.7645 117.1851 118.0327 113.3092 100.6218 113.3076 121.8928 118.5843 119.4336 118.1758 124.0073 117.7712 117.7948 123.3857 118.8115 122.9341 117.6669 119.3755 123.6006 117.8144 118.5785 121.5635 119.3474 119.087 121.6408 116.8689 121.4785 118.6552 122.4691 118.8562 120.896 119.7004 119.3749 121.0275 120.3767 118.5896 120.9397 119.3621 119.6947 120.9956 116.9223 122.0813 120.9352 119.4745 119.5776 120.0261 119.8974 120.059 120.3075 120.0789 119.6082 117.9713 123.6587 118.3644 120.3494 120.1759 119.4684 120.4674 121.0895 118.4408 121.2932 119.2641 119.4344 111.9807 112.2163 108.934 108.1421 107.6682 107.7136 106.6959 104.8105 106.7426 112.4108 113.1891 112.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2 2 3 3 28 28 2 2 2 3 3 3 7 7 7 15 15 29 29 8 8 29 29 12 12 11 11 27 27 41 41 17 17 17 41 41 41 1 1 42 42 4 4 10 10 4 4 9 9 8 8 13 13 8 8 11 11 8 8 16 16 8 8 12 12 5 5 9 9 5 5 10 10 9 9 30 30 11 11 31 31 4 4 21 21 4 4 20 20 10 10 32 32 6 6 14 14 12 12 34 34 15 15 35 35 15 15 36 36 16 16 37 37 7 7 26 26 7 7 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 8 8 8 8 15 15 15 15 11 11 12 12 17 17 17 17 27 27 27 27 27 27 23 23 23 23 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 23 42 23 42 23 42 46 47 48 46 47 48 46 47 48 9 10 9 10 20 21 20 21 9 14 10 19 14 18 14 18 43 44 45 43 44 45 25 26 25 26 11 13 11 13 12 16 12 16 5 14 5 14 18 30 18 30 5 19 5 19 22 32 22 32 17 31 17 31 24 34 24 34 17 33 17 33 6 18 6 18 25 35 25 35 26 36 26 36 24 37 24 37 13 33 13 33 22 38 22 38 23 39 23 39 23 40 23 40 19 38 19 38 20 39 20 39 21 40 21 164.2598 42.985 -64.5506 174.1746 48.4875 -72.7873 -45.9895 73.4173 -167.2899 -177.6089 -58.2021 61.0907 69.26 -171.3332 -52.0403 -57.4379 126.0186 133.6622 -42.8813 173.5993 -8.0287 -17.4939 160.8781 -1.0443 -179.266 -2.0085 178.932 178.4988 -0.5888 0.0636 -179.0241 60.3006 -61.5405 179.279 -121.2763 116.8826 -2.298 74.3628 -106.5135 -171.7984 7.3254 -179.0141 -1.5312 -2.4991 174.9838 176.3739 -4.663 -0.2566 178.7065 3.3104 -178.4969 -174.3314 3.8612 179.4353 -1.0894 -3.0723 176.403 2.6832 -178.264 -176.3287 2.7241 178.5635 -3.394 -2.4834 175.5592 176.4612 -2.3054 -1.8261 179.4073 178.0373 -1.6402 -1.0707 179.2519 0.1735 179.4904 -179.3031 0.0138 179.7929 -1.1035 -1.4972 177.6064 179.5137 -1.7851 1.0819 179.7831 -177.9194 0.556 0.4495 178.9249 0.5319 179.6794 -177.517 1.6305 -178.9131 1.7722 1.9772 -177.3375 -0.8986 -179.9783 178.762 -0.3177 -0.6804 178.76 -179.3803 0.0601 -2.3985 178.6533 179.1286 0.1804 1.2009 -179.7129 -177.9506 1.1356 177.9567 -1.4983 -1.2145 179.3306 -176.3514 2.595 2.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.3152999999997 AuxInfo=1/0/N:27,28,22,24,16,19,20,21,25,26,18,13,14,15,23,17,10,9,12,11,8,6,4,5,7,2,3,1/E:(7,8)(9,10)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:48SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s8;s5s9;s5s10;s9;s11;s4;s10;s6s14;s13s17;s12;s15;s15;s16;s7;s19s22;s20s23;s21s23;s6;s1;s4;s13;s14;s16;s18;s19;s20;s21;s22;s24;s25;s26;s6;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451038 0.000000 1.449427 2.518956 0.000000 6.618095 7.958108 6.275310 0.000000 10.042079 11.373828 9.938392 4.191336 0.000000 11.806987 12.851895 11.994399 6.440670 4.803872 0.000000 1.722247 2.578946 2.617546 5.627838 8.999987 10.277536 0.000000 7.693984 9.043015 7.454900 1.421201 2.770135 5.595218 6.667464 0.000000 8.550900 9.819992 8.457081 2.438318 2.406058 4.197033 7.322696 1.398562 0.000000 8.135890 9.539909 7.830720 2.438612 2.406032 6.399236 7.324671 1.398534 2.429327 0.000000 9.695892 10.971155 9.650723 3.707142 1.347122 3.716896 8.489065 2.400385 1.405112 2.764987 0.000000 9.346375 10.731006 9.128648 3.707289 1.347129 6.019820 8.490640 2.400339 2.764987 1.405060 2.334344 0.000000 8.512390 9.673271 8.494449 2.843434 3.681508 3.694211 7.117845 2.450187 1.405818 3.725635 2.439738 4.170227 0.000000 10.661017 11.864238 10.714451 4.836725 2.373238 2.430919 9.326166 3.665422 2.398588 4.157317 1.392371 3.608059 2.772261 0.000000 5.263892 6.579954 5.035300 1.401097 5.238396 7.179199 4.226741 2.581385 3.449126 3.449772 4.727072 4.727474 3.573292 5.771374 0.000000 7.647910 9.090263 7.181638 2.843824 3.681485 7.791998 7.121826 2.450069 3.725569 1.405787 4.170197 2.439711 4.900053 5.562564 3.574420 0.000000 10.635061 11.748347 10.748656 5.058340 3.658986 1.410309 9.172088 4.185096 2.786781 5.026884 2.435582 4.769821 2.402155 1.397058 5.852138 6.409011 0.000000 9.616887 10.695855 9.705108 4.235124 4.168583 2.425065 8.121099 3.716345 2.427430 4.856517 2.821671 4.996330 1.391743 2.412474 4.896503 6.133911 1.389058 0.000000 10.006169 11.408845 9.739800 4.836900 2.373255 7.176380 9.329009 3.665316 4.157291 2.398472 3.608055 1.392344 5.562568 4.746265 5.771980 2.772175 6.012398 6.355139 0.000000 4.618857 5.875764 4.181599 2.429437 6.546315 8.198551 3.722055 3.807076 4.649865 4.651007 5.992860 5.993663 4.544601 6.984275 1.399397 4.546833 6.920930 5.816042 6.985611 0.000000 4.873948 6.144860 4.998092 2.429223 5.280143 7.203594 3.721259 3.068077 3.750508 3.751565 4.831542 4.832273 3.936557 5.807342 1.399575 3.938468 5.934288 5.109037 5.808512 2.416019 0.000000 8.468772 9.906666 7.975001 4.235400 4.168442 8.708508 8.126272 3.716102 4.856328 2.427240 4.996172 2.821522 6.133782 6.354995 4.897647 1.391629 7.375848 7.283040 2.412312 5.818561 5.111173 0.000000 2.707047 3.877205 3.017464 4.200147 7.675743 9.130275 1.427691 5.262634 5.960942 5.962882 7.160771 7.162263 5.819487 8.053273 2.799051 5.823374 7.955055 6.912016 8.055900 2.416162 2.416090 6.916851 0.000000 9.620862 11.042495 9.234230 5.058592 3.659055 8.437970 9.176566 4.184969 5.026860 2.786681 4.769855 2.435616 6.409023 6.012449 5.853080 2.402036 7.205113 7.376014 1.397121 6.922986 5.936117 1.388882 7.959169 0.000000 3.345190 4.522462 3.066141 3.705104 7.651994 9.115099 2.445165 4.998748 5.780352 5.782155 7.095384 7.096740 5.583829 8.031996 2.423876 5.587470 7.898118 6.760054 8.034364 1.394895 2.789739 6.764473 1.394968 7.901808 0.000000 3.689354 4.866916 4.110453 3.705075 6.601467 8.231853 2.443988 4.461786 5.085159 5.086835 6.146148 6.147420 5.101384 7.032770 2.424116 5.104638 7.049759 6.162519 7.034961 2.789919 1.394954 6.166494 1.394964 7.053184 2.416095 0.000000 11.941486 12.864045 12.244161 7.143406 6.052239 1.430224 10.322792 6.496963 5.123206 7.446591 4.889253 7.208846 4.318955 3.708191 7.677526 8.806814 2.495124 2.948866 8.414783 8.582344 7.621947 9.810656 9.299401 9.635536 9.348196 8.475231 0.000000 1.778926 2.601427 2.616831 6.816100 9.671667 11.885110 2.685646 7.647066 8.551366 7.839077 9.517797 8.908931 8.745202 10.532776 5.546505 7.275192 10.694253 9.855101 9.387561 5.306993 4.840968 7.881624 3.342950 8.929596 4.291368 3.699391 12.119383 0.000000 7.030726 8.358510 6.514606 1.015927 4.677797 6.775446 6.126969 2.041169 2.939844 2.937243 4.187949 4.186167 3.203989 5.267148 2.048868 3.199071 5.424465 4.548379 5.264218 2.553334 3.311704 4.543104 4.720190 5.420099 3.942484 4.471249 7.497226 7.395175 0.000000 7.801437 8.922909 7.747428 2.541473 4.584955 4.549355 6.392962 2.731508 2.185673 4.123488 3.436059 4.853269 1.086933 3.858748 3.017970 5.083418 3.372267 2.126228 6.226982 3.744217 3.571983 6.416547 5.113043 6.901567 4.745532 4.611066 4.951124 8.221908 2.788949 0.000000 11.582063 12.790415 11.656390 5.802958 2.603984 2.649628 10.271919 4.540844 3.387134 4.786551 2.143991 3.948179 3.861763 1.089545 6.756116 6.163214 2.151969 3.394987 4.851331 8.006176 6.719525 6.768851 9.016517 6.209470 9.048647 7.933026 3.993553 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7.757775 1.432741 2.468186 0.000000 9.674301 10.940415 10.016411 3.807321 1.376074 3.747893 8.266776 2.480706 1.465849 2.822566 0.000000 9.926610 11.342235 10.055753 3.778213 1.368902 6.062480 8.921883 2.477518 2.814823 1.460683 2.352309 0.000000 8.095112 9.295407 8.424700 2.982527 3.767547 3.732043 6.414887 2.528317 1.437927 3.814213 2.486073 4.245391 0.000000 10.432730 11.578880 10.903273 4.986738 2.398252 2.436355 8.864748 3.782256 2.497049 4.249096 1.426548 3.646464 2.837022 0.000000 5.449096 6.910936 5.482832 1.405709 5.324594 6.908103 4.270734 2.544258 3.242438 3.647561 4.635836 4.918636 3.268179 5.632925 0.000000 8.587703 10.129291 8.417752 2.907663 3.772189 7.922025 7.968063 2.527344 3.809912 1.437875 4.256335 2.495086 5.051724 5.682139 4.004359 0.000000 10.147339 11.190848 10.678793 5.236940 3.701258 1.391190 8.405089 4.309699 2.885398 5.132818 2.474567 4.824943 2.468528 1.407678 5.630600 6.557924 0.000000 8.994600 10.051520 9.462338 4.369207 4.223428 2.464812 7.183641 3.789213 2.466062 4.931680 2.850292 5.046051 1.387500 2.456588 4.565160 6.265531 1.449357 0.000000 10.912636 12.349749 10.982812 4.949128 2.405916 7.237361 10.084965 3.788250 4.254854 2.494185 3.662150 1.440328 5.683919 4.803469 6.110470 2.843275 6.090268 6.443200 0.000000 4.755066 6.268629 4.468020 2.438353 6.660760 8.041404 3.724679 3.800340 4.539780 4.810981 5.973366 6.171354 4.373303 6.938115 1.429229 4.897618 6.815166 5.612547 7.289270 0.000000 5.090259 6.385017 5.545971 2.482986 5.374001 6.480541 3.779057 3.054971 3.357115 4.142677 4.587656 5.182409 3.247332 5.394291 1.426796 4.683818 5.303260 4.314756 6.408789 2.459014 0.000000 9.697228 11.229988 9.499404 4.299738 4.226248 8.803893 9.228140 3.791897 4.930409 2.463510 5.057886 2.859311 6.266831 6.441006 5.378500 1.393933 7.490120 7.390550 2.453712 6.230858 5.983293 0.000000 2.924428 4.192476 3.433828 4.264607 7.816412 8.351023 1.412703 5.286790 5.655029 6.363713 6.976058 7.551087 5.202388 7.675154 2.859641 6.602971 7.325908 6.117287 8.722548 2.456232 2.468401 7.892262 0.000000 10.818295 12.306517 10.744629 5.155656 3.686750 8.499831 10.224079 4.288836 5.109907 2.857233 4.816334 2.464897 6.533344 6.068077 6.300811 2.455161 7.286821 7.465992 1.391658 7.317716 6.745787 1.436562 8.873967 0.000000 3.506444 4.955148 3.323746 3.727748 7.773371 8.684507 2.435845 4.997604 5.579131 6.040912 6.999906 7.361704 5.209398 7.838779 2.461757 6.126021 7.562227 6.292771 8.494443 1.400078 2.838068 7.430807 1.429445 8.528191 0.000000 3.924931 5.082987 4.650219 3.751712 6.705631 7.283818 2.505135 4.455155 4.674417 5.516560 5.869016 6.551080 4.322770 6.524410 2.450954 5.943037 6.252076 5.188614 7.745193 2.818833 1.402917 7.209695 1.429038 8.031232 2.454867 0.000000 11.240980 12.035661 11.911386 7.326227 6.190749 1.462531 9.308276 6.644237 5.238973 7.610484 5.002995 7.351580 4.345889 3.808275 7.437916 9.016487 2.528784 2.958479 8.592301 8.412385 6.968363 10.002625 8.501247 9.810946 8.889647 7.562089 0.000000 1.935721 2.883681 2.846948 6.565595 9.712230 11.077785 3.240207 7.452397 8.125770 8.033200 9.229067 9.182212 8.103114 10.084202 5.384613 7.807730 10.028149 9.066035 10.004399 5.062047 4.869512 8.751662 3.509457 9.822463 4.185735 3.916583 11.401817 0.000000 7.083978 8.645293 6.759550 1.022687 4.817202 7.400624 6.152462 2.081744 3.273840 2.691542 4.488720 4.086040 3.810145 5.724776 2.064104 2.734868 6.036687 5.184582 5.078359 2.574107 3.350225 4.060429 4.772802 5.070709 3.963012 4.498708 8.132288 6.911417 0.000000 7.313011 8.527501 7.557877 2.671109 4.671537 4.606723 5.590643 2.780674 2.192105 4.198042 3.481169 4.925519 1.093693 3.930349 2.645504 5.233293 3.454517 2.144003 6.349503 3.516415 2.805548 6.551996 4.392403 7.031319 4.286017 3.740951 4.974244 7.516785 3.444267 0.000000 11.399079 12.528466 11.900990 5.928123 2.572320 2.709214 9.872694 4.634464 3.472160 4.840938 2.155797 3.937648 3.931793 1.095414 6.636904 6.231248 2.189035 3.466169 4.842366 7.969192 6.368524 6.795743 8.692351 6.197097 8.884929 7.494215 4.170873 10.951090 6.621769 5.025030 0.000000 7.767110 9.345410 7.471404 2.588869 4.677114 8.445581 7.277343 2.780850 4.193898 2.197942 4.936539 3.490494 5.236707 6.349385 3.491943 1.096174 7.058304 6.553082 3.938478 4.142872 4.339287 2.154920 5.943852 3.446048 5.341800 5.478860 9.423762 7.056078 2.213031 5.190675 7.015544 0.000000 8.983887 9.931564 9.486636 5.018520 5.316356 2.706673 7.055550 4.672621 3.451422 5.909202 3.944145 6.117201 2.147437 3.446909 4.999155 7.190073 2.206664 1.094263 7.523338 5.855223 4.708276 8.371561 6.135301 8.516745 6.359628 5.346448 2.610477 9.261674 5.809613 2.455733 4.375857 7.376438 0.000000 11.852744 13.251250 11.992017 5.899333 2.585438 7.225215 10.968240 4.642339 4.851797 3.470011 3.957644 2.167786 6.235963 4.848666 7.043352 3.937144 6.221864 6.802609 1.094287 8.272232 7.241573 3.460907 9.619436 2.179871 9.460476 8.568930 8.641830 10.916444 6.085295 7.018148 4.638954 5.032243 7.893967 0.000000 5.452436 6.989568 4.861319 2.657945 6.956580 8.570276 4.597717 4.076129 4.939718 4.957878 6.358359 6.361540 4.855451 7.387118 2.188406 4.883506 7.319786 6.128544 7.397584 1.097035 3.453038 6.162045 3.447990 7.317577 2.163328 3.915866 8.962471 5.825339 2.368936 4.001874 8.403896 4.054463 6.386046 8.410604 0.000000 5.951217 7.160619 6.527612 2.736820 4.586879 5.788353 4.668138 2.759106 2.818992 3.742227 3.821806 4.540888 2.915108 4.580804 2.187764 4.494554 4.614474 3.859752 5.777170 3.452778 1.093351 5.707272 3.456721 6.267033 3.931392 2.167996 6.420576 5.507549 3.714430 2.858502 5.488064 4.399438 4.416393 6.514952 4.360805 0.000000 9.834363 11.380794 9.515457 4.955945 5.320625 9.874830 9.577480 4.684937 5.915770 3.456739 6.133900 3.954388 7.201934 7.526083 5.932487 2.161825 8.548278 8.380836 3.438406 6.604343 6.603947 1.095395 8.291376 2.195115 7.753344 7.735122 11.050358 8.828111 4.572002 7.387397 7.890067 2.480793 9.331604 4.361802 6.447908 6.441459 0.000000 11.712091 13.195553 11.611441 6.224398 4.565390 9.398058 11.216131 5.384385 6.177877 3.952730 5.784656 3.459021 7.606326 6.963561 7.355469 3.439617 8.236077 8.498167 2.161015 8.332910 7.791109 2.193792 9.883604 1.095638 9.531554 9.049083 10.746437 10.629040 6.086077 8.123231 6.975055 4.338927 9.559824 2.523670 8.297516 7.302914 2.516823 0.000000 3.356091 4.738206 2.779321 4.613311 8.776072 9.619801 2.628726 5.951441 6.568808 6.958011 8.009592 8.319299 6.152004 8.845937 3.458960 6.932163 8.524680 7.208150 9.416616 2.176757 3.931696 8.202041 2.174640 9.370464 1.093825 3.440666 9.744187 4.403174 4.677719 5.169336 9.903695 6.065123 7.191631 10.408030 2.506463 5.025017 8.431069 10.348755 0.000000 4.103429 4.983842 5.147932 4.641136 7.036244 7.280125 2.760795 5.124090 5.165094 6.126531 6.189526 7.004879 4.785666 6.692258 3.442590 6.629703 6.375791 5.437448 8.178637 3.916768 2.163323 7.828615 2.188633 8.541459 3.451364 1.098050 7.510462 3.939490 5.461434 4.360939 7.595359 6.263963 5.551954 8.922500 5.013791 2.487363 8.384333 9.533954 4.348143 0.000000 11.959982 12.888102 12.606584 7.264902 4.883924 1.018646 10.190443 6.232450 4.836344 6.840290 4.021015 6.203103 4.530488 2.599548 7.669167 8.275909 2.065897 3.369817 7.238169 8.865999 7.228255 9.028614 9.208226 8.565459 9.555356 8.078097 2.139387 11.794238 8.047499 5.481410 2.435268 8.902147 3.716950 7.072587 9.384217 6.448653 10.117228 9.386939 10.516929 8.032612 0.000000 2.475079 2.929052 3.737322 6.196124 9.296207 9.164249 1.040887 7.047394 7.195716 8.124421 8.384593 9.180730 6.588022 8.864829 4.801987 8.436701 8.354976 7.209278 10.357706 4.507489 4.020789 9.677248 2.059807 10.581779 3.334915 2.630514 9.107186 3.390164 6.792578 5.865006 9.832728 7.835756 7.042134 11.180812 5.462624 4.733428 10.081277 11.571575 3.651189 2.451947 10.016155 0.000000 10.481215 11.179038 11.248473 7.211837 6.524890 2.140124 8.538479 6.660535 5.308938 7.724197 5.270085 7.605547 4.288719 4.213427 7.117783 9.089201 2.886214 2.969979 8.901925 8.045044 6.494037 10.147196 7.842516 10.062758 8.366317 6.913109 1.108119 10.685980 8.080591 4.780300 4.705719 9.405920 2.432952 9.035549 8.694151 5.987486 11.165393 11.033423 9.212183 6.760087 2.893887 8.257160 0.000000 11.319530 12.152844 11.870962 7.266145 6.497936 2.143426 9.341650 6.700894 5.342730 7.737067 5.272970 7.582947 4.322933 4.208943 7.410862 9.113487 2.897781 2.996840 8.855303 8.262239 7.119944 10.146351 8.524994 10.027722 8.769439 7.728548 1.108659 11.625491 7.986986 4.813729 4.678974 9.464798 2.450112 8.964794 8.709720 6.709033 11.174098 10.984554 9.549788 7.806394 2.875442 9.235443 1.795026 0.000000 12.219706 12.952417 12.943036 8.390888 6.925575 2.097614 10.286526 7.648005 6.229099 8.539227 5.837075 8.159331 5.417853 4.530866 8.518496 9.961736 3.406758 4.033553 9.326055 9.507721 8.004508 10.885863 9.527816 10.596396 9.963406 8.565446 1.102208 12.361148 9.196915 6.074144 4.665604 10.421548 3.707468 9.270177 10.064433 7.411334 11.950352 11.487018 10.816186 8.442247 2.303709 10.028618 1.784426 1.785380 0.000000 2.485066 2.964515 3.755655 6.972662 9.762888 10.871709 3.446146 7.711566 8.239281 8.312991 9.248923 9.347314 8.177977 9.996073 5.776448 8.218585 9.906376 9.019519 10.189603 5.655833 5.003114 9.152469 3.821514 10.111335 4.782022 3.956955 11.167106 1.098514 7.448850 7.674470 10.820480 7.576549 9.193839 11.034506 6.530759 5.486440 9.308061 10.919247 5.123338 3.672565 11.556570 3.255299 10.394153 11.478115 12.073212 0.000000 2.458054 3.154048 2.982497 7.346412 10.532587 12.127594 4.155693 8.265229 9.038777 8.736848 10.133151 9.908133 9.089094 11.048864 6.236708 8.358423 11.050560 10.097939 10.631716 5.817331 5.847730 9.202501 4.482917 10.326138 4.970798 4.972842 12.480935 1.098879 7.587087 8.495955 11.899416 7.554403 10.317780 11.563399 6.457402 6.486089 9.154823 11.066216 5.032269 5.033038 12.830904 4.362466 11.777350 12.696759 13.445057 1.826114 0.000000 2.485770 3.774269 3.037134 5.572836 8.744303 10.409094 3.287194 6.453319 7.215343 6.978298 8.319294 8.153481 7.305952 9.255167 4.473472 6.714405 9.288550 8.352910 8.956974 4.245284 4.064616 7.663512 3.093492 8.751486 3.601300 3.348272 10.831191 1.098567 5.893954 6.754905 10.118470 5.958607 8.640479 9.890402 4.997627 4.704135 7.750802 9.567145 3.986814 3.570236 11.106904 3.594239 10.193283 11.039744 11.816852 1.834114 1.824891 0.000000 0.2190840 0.0790022 0.0619545 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 17721 LenP2D= 53741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.27D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1577.16848487672 -1577.41328595164 -0.244801074924 -1577.61834095929 -0.205055007646 -1576.49771601143 1.120624947860 -1577.78962458163 -1.291908570202 -1577.86777281235 -0.078148230720 -1577.88273151990 -0.014958707547 -1577.88570909178 -0.002977571883 -1577.88607817564 -0.000369083858 -1577.88612340374 -0.000045228102 -1577.88602572221 0.000097681533 -1577.88603966334 -0.000013941132 -1577.88603169588 0.000007967456 -1577.88604129078 -0.000009594899 -1577.88604157006 -0.000000279280 -1577.88604157517 -0.000000005103 -1577.88604157527 -0.000000000106 -1577.88604157528 -0.000000000004 -1577.88604157534 -0.000000000059 -1577.88604158 19 1.574016133696e+03 -8.884457131604e+03 3.137105008238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34759163e+00 6.17475189e-01 9.81916575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.081025488 -0.000021395 0.088923907 -0.144422663 0.097123862 0.034491653 0.016672159 -0.091282355 -0.151675058 -0.005532552 0.001312659 -0.024679551 0.027928630 -0.010835801 0.016503532 -0.000681050 -0.026805850 -0.004904493 0.036552518 0.029877233 -0.001561796 -0.018631153 0.011088230 0.005012159 -0.031334709 0.000335751 -0.014631175 -0.024367377 0.007669268 -0.013360273 0.014859034 -0.008490606 0.005138168 0.014752496 0.009643628 0.004936128 0.004679828 0.029520724 -0.003599939 0.024900750 0.011073579 0.007609514 0.026298208 -0.009347353 0.004770567 -0.016968304 -0.021652882 -0.004097954 0.044658581 0.004140864 0.021900649 -0.040547092 0.004010620 -0.018613723 0.008639049 -0.041049331 0.012960701 -0.007502651 0.001311158 -0.010758412 0.002096199 0.002075437 0.018190110 -0.024765113 0.008839041 -0.014117149 -0.015406150 0.008843484 0.004382296 0.029165996 -0.002043834 0.014874528 0.000409236 -0.000014694 -0.014734544 0.008101169 -0.004209656 0.005244992 0.000961709 0.013411619 -0.000204390 0.003604923 -0.031558189 0.032144524 -0.002612901 0.000098523 -0.007440951 -0.005882241 -0.003596298 -0.001598386 0.002047793 -0.003514517 0.002560754 -0.002785602 0.006921154 -0.002097221 0.001312220 0.005924810 -0.000593973 0.004791980 0.003145510 0.001616458 0.001706742 -0.000924439 -0.006179618 0.006033571 -0.001696678 0.000970141 -0.005032633 -0.004029270 -0.001635783 0.002138223 -0.005748674 0.002236304 -0.004576189 0.001455136 -0.000680991 -0.001619671 0.000723951 0.006828053 0.002374693 -0.002758309 0.002527828 -0.008023021 0.000841671 -0.003316053 -0.007752700 0.004412987 0.005444365 -0.003450816 0.006665720 -0.005213508 0.004523675 0.002668275 0.001077239 0.000229407 0.002511916 0.004391325 -0.003972812 -0.004272214 0.001196887 0.005403127 -0.001794463 -0.000237841 0.151675058 0.026552616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1577.98503045367 -1577.98505286805 -0.000022414390 -1577.98504026419 0.000012603865 -1577.98505339847 -0.000013134279 -1577.98505402012 -0.000000621652 -1577.98505405195 -0.000000031830 -1577.98505408291 -0.000000030962 -1577.98505408396 -0.000000001050 -1577.98505408411 -0.000000000151 -1577.98505408400 0.000000000118 -1577.98505408 10 1.571112359951e+03 -8.753052363513e+03 3.073480126704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.041932 -0.037279 -0.024835 -0.013693 -0.009468 0.013377 0.026926 0.041123 0.044075 0.059294 0.075759 0.079102 0.087948 0.089518 0.094337 0.098671 0.101985 0.107851 0.120811 0.128664 0.131216 0.134536 0.137745 0.140258 0.145693 0.147324 0.148038 0.153535 0.157761 0.160311 0.163055 0.163583 0.173473 0.176463 0.189066 0.201642 0.203951 0.210070 0.210959 0.217166 0.221822 0.223401 0.227794 0.230037 0.233008 0.239846 0.246224 0.249626 0.256049 0.262875 0.269451 0.275922 0.281731 0.283340 0.289864 0.298459 0.302505 0.304621 0.309166 0.311326 0.318195 0.324800 0.328065 0.334658 0.340738 0.341750 0.346670 0.350151 0.357475 0.361045 0.363489 0.367649 0.368801 0.373162 0.376362 0.379137 0.381326 0.387477 0.389928 0.395420 0.396318 0.405308 0.409316 0.414312 0.418027 0.420915 0.424755 0.429358 0.433815 0.437612 0.446453 0.449971 0.455568 0.460228 0.468245 0.476609 0.485285 0.491287 0.502273 0.511413 0.521330 0.532546 0.537032 0.542385 0.559796 0.562076 0.569399 0.582183 0.587004 0.593713 0.599919 0.604023 0.609584 0.618924 0.624406 0.630914 0.631906 0.637015 0.642869 0.648745 0.665944 0.670724 0.673743 0.682243 0.697662 0.707132 0.715786 0.723705 0.731541 0.738635 0.742435 0.760193 0.769804 0.790159 0.801410 0.812374 0.821314 0.835615 0.840034 0.852396 0.868946 0.877769 0.888351 0.907022 0.914837 0.925888 0.938954 0.944058 0.949776 0.954313 0.963025 0.970041 0.981100 0.991258 1.010713 1.016854 1.017508 1.024275 1.034672 1.037090 1.044464 1.060162 1.070996 1.090082 1.093694 1.110259 1.130667 1.136248 1.143642 1.156448 1.170970 1.196989 1.201479 1.219834 1.240715 1.252628 1.297143 1.309454 1.335699 1.372396 1.377761 1.438259 1.463644 1.466475 1.485966 1.497580 1.517621 1.545709 1.568630 5.075070 5.084068 5.104935 7.279619 22.256470 22.319396 22.446088 22.506984 22.508879 22.526497 22.536663 22.558428 22.564635 22.572997 22.601219 22.611235 22.630003 22.677614 22.682968 22.705571 22.737550 22.753906 22.759443 22.775734 22.800317 31.497976 31.512570 31.542449 31.586694 41.409407 41.435541 191.497827 121.097982 29.119425 29.119302 22.045165 22.047473 22.046802 22.045351 15.956805 15.954673 15.956805 15.956082 15.954525 15.953720 15.958416 15.953482 15.954755 15.952399 15.952451 15.954398 15.954247 15.954598 15.953918 15.953844 15.954444 15.955753 15.955793 15.954030 15.952992 18.405443 17.467222 17.474001 17.476621 2.609506 1.827997 2.862912 1.838015 1.823188 1.845097 1.579709 1.591894 1.639414 1.658055 1.788434 1.602525 1.610060 1.688786 1.683603 1.720817 1.600987 1.634886 2.223717 1.475556 1.729163 1.755867 1.528654 1.532294 1.405923 1.418288 1.285950 1.338802 1.479915 1.375224 1.532314 1.534387 1.454095 1.471717 1.354337 1.696235 1.383663 1.415429 1.046579 1.426198 1.177475 1.220873 1.272629 1.395868 1.552538 1.449725 1.859933 1.220566 1.545289 1.457221 1.306609 1.013882 1.411046 1.391001 1.427675 1.379865 1.484437 1.182932 1.299114 1.382337 1.895652 1.250463 1.692026 2.002683 1.368159 2.162360 2.249649 1.405686 1.903725 1.780438 1.551213 2.585220 1.613868 1.407194 1.530358 2.826084 1.538293 1.849129 2.633264 1.668291 1.676540 2.759462 1.391649 1.245218 1.250193 1.262880 1.339300 1.436874 1.753212 1.194878 1.362780 1.277552 1.219419 1.596980 1.234034 1.259825 1.813305 1.178279 1.201777 1.269607 1.229889 1.340794 1.502854 1.346781 1.443942 1.343684 1.444294 1.463038 1.623923 1.473709 1.400498 1.292912 1.355835 1.378106 1.763849 1.260946 1.377209 1.579023 1.305822 1.524571 1.406326 1.313031 1.706073 1.536188 1.590817 1.521962 2.009677 1.334305 1.474072 1.649253 1.659418 1.804661 1.552600 1.529274 1.754904 1.814746 1.678495 1.557967 1.845521 1.580186 1.647748 1.855959 1.536807 1.835715 1.498246 1.679805 1.725772 1.741457 2.066961 2.032105 1.749601 1.714522 2.091866 1.976267 1.936564 1.757281 1.967705 2.022213 2.183973 2.172809 2.133793 1.997639 1.984025 1.937793 1.835613 1.736994 1.988517 2.292158 1.889228 2.282307 2.018355 2.345174 2.176568 2.466549 1.954653 2.638453 2.101296 2.130906 2.109289 2.453321 2.537170 2.133006 1.991677 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74112 1.22725 0.97883 1.00497 1.16268 0.57701 1.79763 1.79620 1.79566 0.20997 0.20956 0.20907 0.69485 0.68637 0.68522 0.49124 0.41842 0.33787 1.13288 0.85890 0.98039 1.01959 1.03794 1.08003 1.13486 0.40315 0.43118 0.46777 1.13287 0.85892 0.97937 1.02055 1.18186 1.13867 0.93665 0.48257 0.46382 0.34355 1.15904 0.83118 0.80830 0.77719 0.98406 1.10081 1.04751 0.16438 0.34095 0.28587 1.15975 0.83025 0.88299 0.78555 1.08562 0.92385 0.91262 0.27764 -0.09718 0.28584 1.15904 0.83130 0.81017 0.72684 1.02607 0.94038 1.16104 0.25333 0.08862 0.41991 1.15991 0.83024 0.87586 0.91499 0.90255 0.91848 1.05593 0.21767 0.29841 0.31099 1.17434 0.81381 0.75581 0.36396 0.81837 0.95133 0.80345 0.04976 -0.10556 0.16097 1.17428 0.81378 0.74786 0.45205 0.87721 0.91650 0.83380 -0.07422 -0.10687 0.11517 1.17430 0.81377 0.74765 0.48085 0.89758 0.91227 0.81367 -0.13541 -0.12075 0.17791 1.17439 0.81376 0.76498 0.40250 0.88466 0.89170 0.79847 0.10415 0.02522 0.19055 1.17438 0.81378 0.76587 0.40407 0.86910 0.91460 0.79375 0.17672 -0.01327 0.20376 1.17436 0.81391 0.75015 0.56964 0.90876 0.90904 0.80125 0.16262 0.03424 0.22663 1.17426 0.81404 0.73894 0.57288 0.90642 0.89643 0.84790 0.24496 0.11499 0.25378 1.17442 0.81405 0.76598 0.33677 0.83812 0.80671 0.91696 -0.03850 0.10530 -0.17116 1.17436 0.81402 0.74902 0.55049 0.91112 0.91676 0.79037 0.17975 0.04622 0.25926 1.17443 0.81404 0.76765 0.33169 0.85883 0.89817 0.80617 -0.09519 -0.13260 0.09212 1.17434 0.81402 0.74707 0.56690 0.87028 0.94520 0.81029 0.09310 0.15882 0.21828 1.17440 0.81399 0.75578 0.54633 0.91759 0.90941 0.78088 0.16507 0.03131 0.22129 1.17433 0.81409 0.74512 0.56048 0.88809 0.83822 0.90568 0.11228 0.23553 0.17349 1.17432 0.81406 0.75000 0.51983 0.91728 0.82810 0.88773 0.13333 0.19645 0.09917 1.17440 0.81412 0.75308 0.54301 0.89252 0.93340 0.77904 0.06845 0.09369 0.21214 1.17436 0.81411 0.75870 0.36574 0.83609 0.83801 0.90878 0.01161 0.10832 -0.07691 1.17442 0.81413 0.75545 0.54739 0.88451 0.94431 0.77310 0.01228 0.12170 0.20626 1.17442 0.81401 0.75874 0.54571 0.90672 0.79913 0.89521 0.14061 0.15986 0.09158 1.17440 0.81403 0.75099 0.55267 0.89183 0.80766 0.90817 0.07450 0.22797 0.16281 1.17424 0.81445 0.73228 0.69677 0.95508 0.78267 0.95102 0.22168 0.09091 0.21532 1.17432 0.81427 0.73457 0.79756 0.96098 0.84564 0.87157 0.22095 0.17492 0.17111 0.49507 0.19587 0.51534 0.21974 0.51127 0.23269 0.51681 0.25721 0.51630 0.24144 0.51237 0.22324 0.51409 0.25157 0.51323 0.21294 0.51580 0.25541 0.51543 0.25292 0.50798 0.20527 0.51392 0.25798 0.49730 0.19596 0.49671 0.23594 0.51090 0.25547 0.51073 0.25628 0.51202 0.26063 0.50265 0.23623 0.50069 0.20395 0.50133 0.22103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.976080 -0.546698 -0.538830 -0.499293 -0.046938 -0.416710 -0.485036 0.213758 0.250437 0.238174 -0.050395 -0.102764 -0.350617 -0.564589 0.451345 -0.391374 0.484706 -0.398300 -0.316066 -0.447322 -0.320268 -0.263846 0.261199 -0.233573 -0.286005 -0.365032 -0.634413 -0.765885 0.309056 0.264918 0.256037 0.225976 0.242261 0.264385 0.234331 0.273828 0.228783 0.231654 0.286742 0.228100 0.306736 0.267352 0.233627 0.232993 0.227355 0.261125 0.295358 0.277639 0.00000 2.92959012e+00 -2.52386383e-02 7.42164886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4463 -0.0642 1.8864 7.6818 -225.5395 -151.3939 -164.4295 44.6886 -5.9349 7.9505 -45.0852 29.0604 16.0248 44.6886 -5.9349 7.9505 797.7769 -66.9384 -44.6089 203.7884 -103.6799 94.5316 30.5926 -11.8467 -0.6329 29.0974 -19080.0845 -5111.4067 -933.6223 2914.5034 130.1939 1245.5738 -202.0313 64.4430 -249.5880 -3502.6942 -2696.7696 -1183.3075 -136.8616 169.4534 365.5837 0 -1577.9850541 6.545E-9 2.661E-5 -33.5197595,21.6056949,11.9140646,33.2248857,-4.4124839,5.9110218 C01 [X(C21H20N4O2S1)] 2.9295901 -0.0252386 0.7421649 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0.000022084 0.000032229 0.000017848 0.000006631 0.000002029 0.000033963 -0.000025317 0.000003374 0.000004166 -0.000003645 0.000000312 0.000005700 0.000002787 -0.000001680 -0.000020217 -0.000004563 -0.000004752 -0.000000929 -0.000003943 -0.000003072 -0.000007488 0.000000712 -0.000001339 -0.000000855 0.000002521 0.000000950 -0.000004013 -0.000001165 -0.000007517 0.000004196 -0.000006941 0.000003929 0.000001326 0.000003922 -0.000007680 0.000001419 0.000003052 -0.000009667 0.000005689 -0.000001576 0.000000483 -0.000010372 0.000005815 -0.000014490 0.000001693 0.000004810 -0.000005880 -0.000000279 0.000000637 0.000007064 0.000005714 0.000003114 0.000004281 0.000004446 0.000001355 -0.000006891 -0.000000003 0.000002176 -0.000005866 -0.000006041 -0.000004135 -0.000002236 -0.000010889 0.000003492 372.3152999999997 AuxInfo=1/0/N:27,28,22,24,16,19,20,21,25,26,18,13,14,15,23,17,10,9,12,11,8,6,4,5,7,2,3,1/E:(7,8)(9,10)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:48SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s8;s5s9;s5s10;s9;s11;s4;s10;s6s14;s13s17;s12;s15;s15;s16;s7;s19s22;s20s23;s21s23;s6;s1;s4;s13;s14;s16;s18;s19;s20;s21;s22;s24;s25;s26;s6;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149296 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H20N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.3152999999997 0 1 AuxInfo=1/0/N:27,28,22,24,16,19,20,21,25,26,18,13,14,15,23,17,10,9,12,11,8,6,4,5,7,2,3,1/E:(7,8)(9,10)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:48SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s8;s5s9;s5s10;s9;s11;s4;s10;s6s14;s13s17;s12;s15;s15;s16;s7;s19s22;s20s23;s21s23;s6;s1;s4;s13;s14;s16;s18;s19;s20;s21;s22;s24;s25;s26;s6;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20086.inp" -scrdir="/scratch/" chk=000149296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000048 0.106052 0.024679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2530.4747843336 328 764 328 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.3152999999997 AuxInfo=1/0/N:27,28,22,24,16,19,20,21,25,26,18,13,14,15,23,17,10,9,12,11,8,6,4,5,7,2,3,1/E:(7,8)(9,10)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:48SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s8;s5s9;s5s10;s9;s11;s4;s10;s6s14;s13s17;s12;s15;s15;s16;s7;s19s22;s20s23;s21s23;s6;s1;s4;s13;s14;s16;s18;s19;s20;s21;s22;s24;s25;s26;s6;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628458 0.000000 1.627032 2.844018 0.000000 6.777745 8.275962 6.687788 0.000000 10.360638 11.686067 10.636005 4.313101 0.000000 11.133081 12.057468 11.758088 6.599263 4.833701 0.000000 2.061887 2.975782 2.955793 5.674983 9.145412 9.313640 0.000000 7.856169 9.292156 7.933763 1.424500 2.889683 5.700679 6.685115 0.000000 8.413645 9.724013 8.673253 2.491341 2.497118 4.276322 6.979040 1.425463 0.000000 8.690054 10.166059 8.703327 2.456609 2.494106 6.490097 7.757776 1.432741 2.468186 0.000000 9.674301 10.940415 10.016411 3.807320 1.376074 3.747893 8.266776 2.480706 1.465849 2.822566 0.000000 9.926610 11.342235 10.055752 3.778213 1.368901 6.062480 8.921883 2.477518 2.814822 1.460683 2.352308 0.000000 8.095112 9.295408 8.424700 2.982527 3.767547 3.732042 6.414888 2.528317 1.437928 3.814213 2.486073 4.245391 0.000000 10.432730 11.578881 10.903273 4.986738 2.398252 2.436355 8.864748 3.782256 2.497049 4.249096 1.426548 3.646463 2.837022 0.000000 5.449097 6.910937 5.482832 1.405708 5.324593 6.908103 4.270735 2.544258 3.242438 3.647561 4.635836 4.918635 3.268179 5.632925 0.000000 8.587703 10.129291 8.417751 2.907663 3.772189 7.922025 7.968063 2.527344 3.809913 1.437876 4.256335 2.495087 5.051724 5.682139 4.004358 0.000000 10.147339 11.190848 10.678792 5.236940 3.701258 1.391190 8.405089 4.309698 2.885398 5.132818 2.474567 4.824943 2.468527 1.407678 5.630600 6.557924 0.000000 8.994601 10.051521 9.462338 4.369207 4.223428 2.464812 7.183641 3.789213 2.466062 4.931679 2.850292 5.046051 1.387500 2.456588 4.565160 6.265531 1.449357 0.000000 10.912637 12.349750 10.982812 4.949129 2.405916 7.237362 10.084965 3.788250 4.254854 2.494185 3.662150 1.440329 5.683920 4.803469 6.110470 2.843276 6.090269 6.443200 0.000000 4.755066 6.268630 4.468020 2.438353 6.660760 8.041404 3.724679 3.800340 4.539780 4.810981 5.973365 6.171353 4.373303 6.938115 1.429229 4.897617 6.815165 5.612546 7.289270 0.000000 5.090259 6.385018 5.545971 2.482986 5.374002 6.480541 3.779058 3.054972 3.357116 4.142677 4.587656 5.182408 3.247333 5.394291 1.426796 4.683818 5.303260 4.314757 6.408789 2.459014 0.000000 9.697229 11.229989 9.499405 4.299739 4.226248 8.803893 9.228141 3.791898 4.930409 2.463510 5.057886 2.859311 6.266831 6.441006 5.378501 1.393934 7.490120 7.390550 2.453712 6.230858 5.983293 0.000000 2.924429 4.192477 3.433828 4.264607 7.816412 8.351023 1.412704 5.286790 5.655029 6.363713 6.976058 7.551087 5.202388 7.675154 2.859641 6.602970 7.325908 6.117287 8.722549 2.456232 2.468401 7.892262 0.000000 10.818294 12.306517 10.744629 5.155655 3.686750 8.499831 10.224079 4.288836 5.109907 2.857233 4.816333 2.464897 6.533344 6.068077 6.300810 2.455161 7.286821 7.465992 1.391657 7.317715 6.745786 1.436562 8.873966 0.000000 3.506445 4.955148 3.323745 3.727748 7.773372 8.684507 2.435846 4.997605 5.579132 6.040912 6.999906 7.361704 5.209398 7.838779 2.461758 6.126020 7.562227 6.292771 8.494444 1.400079 2.838068 7.430807 1.429444 8.528191 0.000000 3.924932 5.082987 4.650218 3.751713 6.705631 7.283818 2.505135 4.455156 4.674417 5.516561 5.869016 6.551080 4.322771 6.524410 2.450954 5.943037 6.252076 5.188615 7.745194 2.818833 1.402917 7.209696 1.429038 8.031233 2.454867 0.000000 11.240980 12.035661 11.911386 7.326227 6.190749 1.462530 9.308276 6.644236 5.238972 7.610484 5.002996 7.351579 4.345889 3.808275 7.437915 9.016487 2.528784 2.958479 8.592301 8.412384 6.968363 10.002625 8.501246 9.810945 8.889647 7.562089 0.000000 1.935721 2.883681 2.846949 6.565596 9.712230 11.077785 3.240208 7.452398 8.125770 8.033201 9.229067 9.182212 8.103115 10.084203 5.384614 7.807730 10.028150 9.066035 10.004400 5.062047 4.869512 8.751663 3.509458 9.822463 4.185735 3.916583 11.401817 0.000000 7.083979 8.645294 6.759550 1.022687 4.817201 7.400624 6.152462 2.081744 3.273840 2.691542 4.488720 4.086040 3.810145 5.724776 2.064104 2.734868 6.036687 5.184582 5.078359 2.574107 3.350225 4.060429 4.772802 5.070708 3.963012 4.498709 8.132287 6.911418 0.000000 7.313011 8.527502 7.557877 2.671109 4.671537 4.606723 5.590644 2.780674 2.192105 4.198042 3.481169 4.925519 1.093693 3.930349 2.645504 5.233292 3.454517 2.144003 6.349503 3.516414 2.805549 6.551996 4.392403 7.031318 4.286018 3.740952 4.974244 7.516786 3.444266 0.000000 11.399079 12.528467 11.900989 5.928123 2.572319 2.709215 9.872694 4.634464 3.472159 4.840937 2.155797 3.937647 3.931793 1.095414 6.636903 6.231248 2.189036 3.466169 4.842366 7.969191 6.368524 6.795743 8.692351 6.197096 8.884929 7.494215 4.170873 10.951090 6.621768 5.025030 0.000000 7.767110 9.345410 7.471404 2.588868 4.677113 8.445581 7.277343 2.780850 4.193898 2.197943 4.936538 3.490494 5.236707 6.349384 3.491942 1.096174 7.058304 6.553082 3.938478 4.142872 4.339286 2.154920 5.943851 3.446048 5.341799 5.478861 9.423761 7.056078 2.213030 5.190674 7.015544 0.000000 8.983887 9.931564 9.486636 5.018520 5.316356 2.706673 7.055549 4.672621 3.451422 5.909202 3.944146 6.117201 2.147437 3.446910 4.999154 7.190073 2.206664 1.094263 7.523338 5.855222 4.708277 8.371561 6.135301 8.516745 6.359628 5.346448 2.610477 9.261674 5.809613 2.455733 4.375858 7.376437 0.000000 11.852744 13.251250 11.992017 5.899332 2.585438 7.225215 10.968240 4.642338 4.851796 3.470010 3.957644 2.167786 6.235963 4.848665 7.043351 3.937145 6.221863 6.802609 1.094287 8.272231 7.241573 3.460907 9.619436 2.179871 9.460476 8.568931 8.641829 10.916444 6.085294 7.018147 4.638953 5.032242 7.893967 0.000000 5.452437 6.989569 4.861319 2.657945 6.956580 8.570276 4.597718 4.076130 4.939719 4.957879 6.358358 6.361540 4.855451 7.387118 2.188407 4.883505 7.319786 6.128544 7.397584 1.097036 3.453038 6.162046 3.447990 7.317577 2.163328 3.915866 8.962471 5.825340 2.368937 4.001873 8.403896 4.054463 6.386046 8.410604 0.000000 5.951218 7.160620 6.527612 2.736819 4.586879 5.788353 4.668138 2.759106 2.818991 3.742227 3.821805 4.540887 2.915108 4.580804 2.187763 4.494553 4.614474 3.859752 5.777170 3.452778 1.093351 5.707272 3.456722 6.267032 3.931392 2.167997 6.420576 5.507550 3.714429 2.858502 5.488064 4.399437 4.416393 6.514951 4.360804 0.000000 9.834363 11.380795 9.515457 4.955946 5.320626 9.874831 9.577480 4.684938 5.915770 3.456740 6.133900 3.954389 7.201935 7.526084 5.932488 2.161825 8.548279 8.380837 3.438406 6.604343 6.603947 1.095395 8.291376 2.195115 7.753344 7.735123 11.050358 8.828111 4.572003 7.387397 7.890067 2.480794 9.331605 4.361802 6.447908 6.441459 0.000000 11.712091 13.195554 11.611441 6.224398 4.565390 9.398059 11.216131 5.384385 6.177877 3.952730 5.784656 3.459021 7.606326 6.963561 7.355469 3.439617 8.236078 8.498167 2.161015 8.332910 7.791109 2.193792 9.883604 1.095638 9.531554 9.049083 10.746437 10.629041 6.086077 8.123231 6.975055 4.338927 9.559824 2.523671 8.297516 7.302913 2.516823 0.000000 3.356091 4.738206 2.779320 4.613311 8.776073 9.619801 2.628726 5.951441 6.568809 6.958012 8.009592 8.319300 6.152005 8.845937 3.458960 6.932163 8.524680 7.208150 9.416617 2.176758 3.931696 8.202042 2.174640 9.370464 1.093825 3.440666 9.744187 4.403174 4.677719 5.169336 9.903695 6.065123 7.191631 10.408030 2.506463 5.025017 8.431070 10.348756 0.000000 4.103429 4.983842 5.147931 4.641135 7.036244 7.280125 2.760795 5.124090 5.165093 6.126530 6.189525 7.004879 4.785667 6.692258 3.442589 6.629702 6.375791 5.437449 8.178637 3.916768 2.163323 7.828615 2.188632 8.541458 3.451363 1.098049 7.510462 3.939490 5.461434 4.360939 7.595359 6.263962 5.551954 8.922499 5.013791 2.487363 8.384333 9.533954 4.348143 0.000000 11.959983 12.888102 12.606584 7.264902 4.883924 1.018647 10.190444 6.232450 4.836344 6.840290 4.021016 6.203102 4.530488 2.599548 7.669167 8.275909 2.065897 3.369818 7.238169 8.865999 7.228256 9.028614 9.208226 8.565459 9.555357 8.078098 2.139387 11.794238 8.047499 5.481411 2.435268 8.902147 3.716950 7.072587 9.384217 6.448654 10.117229 9.386939 10.516930 8.032613 0.000000 2.475080 2.929052 3.737322 6.196123 9.296207 9.164249 1.040887 7.047394 7.195716 8.124421 8.384592 9.180729 6.588022 8.864828 4.801987 8.436701 8.354976 7.209278 10.357706 4.507488 4.020788 9.677248 2.059807 10.581778 3.334915 2.630513 9.107186 3.390164 6.792577 5.865006 9.832727 7.835755 7.042133 11.180812 5.462624 4.733428 10.081276 11.571574 3.651189 2.451946 10.016155 0.000000 10.481215 11.179039 11.248473 7.211837 6.524890 2.140124 8.538480 6.660535 5.308938 7.724197 5.270086 7.605547 4.288719 4.213428 7.117783 9.089202 2.886214 2.969979 8.901925 8.045044 6.494037 10.147197 7.842516 10.062758 8.366317 6.913109 1.108119 10.685980 8.080592 4.780301 4.705720 9.405920 2.432953 9.035549 8.694151 5.987487 11.165394 11.033424 9.212183 6.760088 2.893887 8.257160 0.000000 11.319531 12.152844 11.870962 7.266145 6.497936 2.143426 9.341650 6.700894 5.342729 7.737066 5.272970 7.582946 4.322932 4.208944 7.410861 9.113487 2.897781 2.996840 8.855303 8.262238 7.119944 10.146351 8.524994 10.027721 8.769439 7.728548 1.108659 11.625491 7.986986 4.813728 4.678975 9.464798 2.450112 8.964794 8.709719 6.709033 11.174098 10.984554 9.549788 7.806394 2.875443 9.235442 1.795026 0.000000 12.219707 12.952417 12.943035 8.390888 6.925575 2.097614 10.286526 7.648004 6.229099 8.539227 5.837076 8.159331 5.417853 4.530866 8.518496 9.961736 3.406758 4.033553 9.326055 9.507721 8.004509 10.885864 9.527816 10.596396 9.963406 8.565446 1.102209 12.361148 9.196915 6.074144 4.665605 10.421547 3.707468 9.270176 10.064432 7.411334 11.950352 11.487018 10.816186 8.442248 2.303710 10.028618 1.784426 1.785381 0.000000 2.485066 2.964515 3.755655 6.972662 9.762888 10.871709 3.446147 7.711566 8.239282 8.312992 9.248923 9.347314 8.177978 9.996073 5.776448 8.218585 9.906376 9.019520 10.189604 5.655833 5.003114 9.152470 3.821515 10.111335 4.782022 3.956955 11.167106 1.098514 7.448850 7.674471 10.820480 7.576549 9.193839 11.034506 6.530760 5.486441 9.308061 10.919247 5.123339 3.672565 11.556571 3.255299 10.394154 11.478115 12.073212 0.000000 2.458054 3.154048 2.982498 7.346412 10.532587 12.127594 4.155694 8.265229 9.038777 8.736848 10.133150 9.908133 9.089095 11.048864 6.236708 8.358422 11.050559 10.097939 10.631716 5.817332 5.847729 9.202502 4.482918 10.326138 4.970798 4.972842 12.480935 1.098878 7.587087 8.495955 11.899415 7.554403 10.317780 11.563399 6.457403 6.486089 9.154823 11.066216 5.032269 5.033037 12.830904 4.362466 11.777350 12.696759 13.445057 1.826114 0.000000 2.485770 3.774270 3.037134 5.572836 8.744303 10.409094 3.287194 6.453319 7.215343 6.978298 8.319293 8.153481 7.305952 9.255166 4.473472 6.714404 9.288549 8.352910 8.956974 4.245284 4.064615 7.663512 3.093492 8.751485 3.601300 3.348272 10.831190 1.098568 5.893954 6.754905 10.118469 5.958607 8.640478 9.890401 4.997627 4.704135 7.750802 9.567145 3.986814 3.570235 11.106903 3.594238 10.193283 11.039743 11.816852 1.834114 1.824892 0.000000 C21H20N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.3152999999997 AuxInfo=1/0/N:27,28,22,24,16,19,20,21,25,26,18,13,14,15,23,17,10,9,12,11,8,6,4,5,7,2,3,1/E:(7,8)(9,10)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:48SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s8;s5s9;s5s10;s9;s11;s4;s10;s6s14;s13s17;s12;s15;s15;s16;s7;s19s22;s20s23;s21s23;s6;s1;s4;s13;s14;s16;s18;s19;s20;s21;s22;s24;s25;s26;s6;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190840 0.0790022 0.0619545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 17721 LenP2D= 53741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.27D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 308 308 308 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1577.23457084586 -1576.61632245636 0.618248389503 -1576.07928392144 0.537038534917 -1576.64027501170 -0.560991090259 -1575.78092971329 0.859345298418 -1577.87628731872 -2.095357605438 -1577.87192670456 0.004360614166 -1577.96996311064 -0.098036406080 -1577.97917284621 -0.009209735572 -1577.98344238320 -0.004269536986 -1577.98436424414 -0.000921860949 -1577.98470989344 -0.000345649296 -1577.98475790678 -0.000048013342 -1577.98476353464 -0.000005627860 -1577.98501201589 -0.000248481251 -1577.98502625620 -0.000014240311 -1577.98499890663 0.000027349576 -1577.98502928775 -0.000030381118 -1577.98503092216 -0.000001634414 -1577.98503095787 -0.000000035706 -1577.98503096254 -0.000000004677 -1577.98503096317 -0.000000000631 -1577.98503096334 -0.000000000165 -1577.98503096328 0.000000000061 -1577.98503096335 -0.000000000073 -1577.98503096 25 1.571112417683e+03 -8.753051961213e+03 3.073479728233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 939524096 MDV= 939302775 LenX= 939302775 LenY= 939194750 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 3.42D+03 4.44D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 1.04D+03 6.43D+00. 144 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 5.13D+00 3.08D-01. 144 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 4.82D-03 6.82D-03. 115 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 1.69D-06 1.91D-04. 18 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 2.74D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 5.68D-14 3.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 712 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 556.770 8.035 438.094 6.662 -2.651 196.657 1235.958 58.3031016 .692 14.049 -39.630 445.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8843.600S 2017-07-30T22:03:51.000+02:00 -88.27492 -18.76160 -18.76033 -14.05082 -14.03272 -14.03114 -13.98831 -9.97525 -9.97090 -9.96333 -9.95393 -9.94644 -9.94610 -9.94532 -9.94488 -9.92949 -9.92828 -9.92796 -9.92409 -9.92339 -9.92095 -9.92018 -9.91961 -9.91868 -9.91564 -9.91492 -9.90733 -9.89934 -7.86704 -5.88730 -5.88501 -5.88368 -0.95973 -0.89584 -0.87269 -0.87171 -0.86071 -0.84495 -0.78215 -0.77925 -0.76204 -0.72801 -0.70388 -0.69835 -0.69582 -0.68643 -0.67186 -0.66091 -0.63657 -0.60635 -0.58653 -0.58436 -0.57196 -0.56642 -0.54983 -0.53524 -0.51099 -0.51050 -0.49594 -0.48629 -0.47316 -0.46418 -0.45057 -0.44234 -0.43166 -0.42313 -0.42061 -0.41791 -0.41278 -0.41108 -0.40934 -0.40538 -0.39540 -0.39472 -0.38976 -0.38727 -0.37970 -0.37705 -0.37550 -0.36763 -0.36442 -0.36023 -0.35816 -0.33768 -0.32947 -0.32330 -0.32134 -0.31661 -0.30976 -0.30007 -0.28875 -0.25764 -0.25308 -0.24759 -0.24023 -0.23705 -0.23512 -0.23442 -0.23174 -0.20954 -0.20312 -0.18362 -0.17350 -0.12045 -0.10367 -0.05767 -0.04859 -0.04193 -0.03728 -0.02484 -0.01370 -0.00948 0.01338 0.02693 0.04112 0.04408 0.05930 0.07576 0.07911 0.08794 0.08952 0.09433 0.09867 0.10198 0.10785 0.12081 0.12865 0.13121 0.13454 0.13776 0.14026 0.14570 0.14733 0.14804 0.15353 0.15775 0.16031 0.16305 0.16358 0.17347 0.17645 0.18906 0.20163 0.20393 0.21005 0.21098 0.21716 0.22181 0.22339 0.22777 0.23003 0.23301 0.23985 0.24619 0.24962 0.25604 0.26286 0.26945 0.27592 0.28171 0.28333 0.28987 0.29846 0.30249 0.30462 0.30917 0.31135 0.31820 0.32481 0.32806 0.33466 0.34074 0.34176 0.34668 0.35017 0.35751 0.36106 0.36347 0.36763 0.36880 0.37314 0.37634 0.37912 0.38133 0.38746 0.38991 0.39542 0.39629 0.40531 0.40933 0.41432 0.41804 0.42087 0.42475 0.42937 0.43382 0.43760 0.44643 0.44996 0.45556 0.46021 0.46825 0.47658 0.48528 0.49130 0.50227 0.51141 0.52132 0.53255 0.53701 0.54240 0.55983 0.56209 0.56942 0.58218 0.58701 0.59372 0.59992 0.60403 0.60959 0.61893 0.62441 0.63091 0.63192 0.63701 0.64287 0.64875 0.66595 0.67074 0.67373 0.68224 0.69770 0.70712 0.71582 0.72371 0.73153 0.73861 0.74245 0.76019 0.76982 0.79014 0.80141 0.81239 0.82130 0.83562 0.84004 0.85242 0.86895 0.87776 0.88835 0.90703 0.91483 0.92589 0.93897 0.94406 0.94977 0.95431 0.96302 0.97004 0.98109 0.99124 1.01072 1.01683 1.01754 1.02426 1.03467 1.03708 1.04447 1.06015 1.07101 1.09008 1.09368 1.11026 1.13066 1.13624 1.14364 1.15643 1.17094 1.19699 1.20148 1.21981 1.24069 1.25264 1.29714 1.30945 1.33571 1.37242 1.37776 1.43827 1.46367 1.46648 1.48600 1.49761 1.51762 1.54570 1.56864 5.07509 5.08407 5.10494 7.27964 22.25647 22.31939 22.44608 22.50698 22.50888 22.52650 22.53666 22.55842 22.56463 22.57300 22.60121 22.61123 22.63000 22.67761 22.68296 22.70557 22.73755 22.75390 22.75944 22.77573 22.80031 31.49798 31.51257 31.54244 31.58669 41.40940 41.43554 191.49783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.976126 -0.546702 -0.538846 -0.499266 -0.046973 -0.416724 -0.485087 0.213710 0.250303 0.238115 -0.050138 -0.102801 -0.350508 -0.564712 0.451540 -0.391268 0.484613 -0.398332 -0.316014 -0.447444 -0.320361 -0.263900 0.261380 -0.233545 -0.285995 -0.365094 -0.634371 -0.765778 0.309066 0.264803 0.256094 0.225937 0.242311 0.264388 0.234363 0.273796 0.228804 0.231644 0.286750 0.228069 0.306734 0.267349 0.233619 0.232993 0.227332 0.261094 0.295324 0.277599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N N N C C C C C C C C C C C C C C C C C C C C C 0.976126 -0.546702 -0.538846 -0.190200 -0.046973 -0.109990 -0.217738 0.213710 0.250303 0.238115 -0.050138 -0.102801 -0.085705 -0.308617 0.451540 -0.165332 0.484613 -0.156020 -0.051626 -0.213081 -0.046565 -0.035095 0.261380 -0.001901 0.000755 -0.137024 0.059573 0.068240 0.00000 -2.88228292e+00 5.45317128e-01 -7.26634340e-01 5.56769952e+02 8.03478411e+00 4.38094028e+02 6.66158354e+00 -2.65061847e+00 1.96657374e+02 -4.1029 -0.0011 -0.0009 0.0019 4.0287 4.6738 15.4626 18.8959 25.8635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3752 18.8867 25.8564 38.3731 46.9984 56.9431 75.1626 99.3097 101.8799 115.3360 124.1098 141.6592 145.2185 146.9527 167.1509 184.4280 186.3564 214.0053 233.9985 251.4654 275.9387 295.9216 300.8483 315.6928 321.6145 328.7219 365.0805 393.3129 398.8060 407.0233 419.9025 423.1143 433.4188 467.0575 481.6861 498.8017 513.1958 524.6364 535.1758 546.1853 553.0853 588.5666 596.6651 629.9402 642.4123 643.3859 663.5210 708.7705 727.5105 737.4570 748.6622 763.2995 775.6966 789.6279 808.2563 811.0319 820.0559 829.1232 832.1561 854.6980 859.9512 866.2512 871.6811 890.0879 915.7152 943.9156 944.7813 949.9951 958.2512 961.5365 964.9194 992.1582 994.0454 1003.5380 1019.1695 1059.0532 1081.9732 1116.9994 1118.3689 1122.0028 1150.5883 1162.5608 1181.0276 1186.5971 1189.0806 1213.4592 1230.5889 1246.0118 1263.4419 1276.8827 1279.1292 1289.6558 1317.5984 1332.5977 1348.4189 1366.0079 1378.5618 1391.8416 1404.4750 1408.8276 1414.9106 1436.5078 1438.7257 1443.8438 1461.7965 1470.7162 1474.8474 1485.3115 1496.7310 1500.6066 1506.7987 1531.3874 1549.9392 1560.5274 1574.3827 1612.6104 1615.4514 1646.3897 2952.2149 3018.7656 3029.3626 3097.0903 3117.1168 3120.9593 3123.5825 3136.2199 3142.3746 3147.8259 3155.2300 3168.6002 3170.3252 3170.6292 3178.5911 3179.7193 3183.4997 3338.7927 3519.3223 3583.6274 6.1788 5.8761 5.1610 5.3058 5.7070 4.1752 3.9022 4.9523 3.5052 3.4224 5.8666 1.7929 1.9403 4.1450 1.5095 5.9652 2.5129 4.4992 4.3174 4.3197 4.6526 5.0159 4.1137 6.0568 5.6327 5.2264 7.0864 3.1953 4.6151 2.2082 2.8931 3.0830 2.1740 2.4701 1.7384 5.4970 3.8967 2.9806 4.9019 3.9387 5.2895 6.3389 4.9794 6.2079 6.0404 3.6318 5.7388 5.0009 3.9823 3.1963 5.0755 1.8229 2.9997 2.3570 5.4522 1.4531 2.0040 4.5223 1.7086 1.4195 4.6163 1.7455 1.8312 2.1439 5.0711 3.4563 1.3857 1.3467 1.3571 1.3413 1.3569 1.3262 2.7672 2.2853 2.1202 2.5910 3.0069 1.5873 1.6826 1.2777 1.5978 1.2442 1.2392 1.3621 1.1738 1.9250 1.7293 2.5655 1.7908 1.7885 1.1676 4.2641 1.8339 1.8207 2.2558 3.0606 3.7463 3.6496 2.6656 1.0590 1.0574 3.5200 3.6192 1.6044 2.1265 1.0421 2.3339 2.6974 2.8057 1.2683 2.7103 4.3655 4.4943 6.5466 3.8321 5.9689 6.1330 6.4982 1.0376 1.1013 1.0239 1.0961 1.0898 1.0861 1.0904 1.0888 1.0914 1.0861 1.0948 1.0945 1.0992 1.0964 1.0953 1.1072 1.1079 1.0751 1.0748 1.0772 0.0009 0.0012 0.0020 0.0046 0.0074 0.0080 0.0130 0.0288 0.0214 0.0268 0.0532 0.0212 0.0241 0.0527 0.0248 0.1195 0.0514 0.1214 0.1393 0.1609 0.2087 0.2588 0.2194 0.3556 0.3433 0.3327 0.5565 0.2912 0.4325 0.2155 0.3005 0.3252 0.2406 0.3175 0.2376 0.8058 0.6047 0.4834 0.8272 0.6923 0.9533 1.2938 1.0445 1.4514 1.4687 0.8858 1.4886 1.4802 1.2418 1.0242 1.6761 0.6257 1.0634 0.8659 2.0985 0.5631 0.7940 1.8317 0.6971 0.6110 2.0114 0.7717 0.8198 1.0008 2.5054 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